diff --git a/Exercises/Exercise-8/.ipynb_checkpoints/Exercise-8-checkpoint.ipynb b/Exercises/Exercise-8/.ipynb_checkpoints/Exercise-8-checkpoint.ipynb new file mode 100644 index 0000000000000000000000000000000000000000..3986ff7d995b5c0bc6bfd03fb4f63b2de64569a9 --- /dev/null +++ b/Exercises/Exercise-8/.ipynb_checkpoints/Exercise-8-checkpoint.ipynb @@ -0,0 +1,326 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "\n", + "from ase import Atoms\n", + "from ase.io import read,write\n", + "from ase.visualize import view\n", + "import nglview" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Tasks\n", + "\n", + "### Task 1\n", + "\n", + "Let's begin with some theory. The energy of system of atoms is:\n", + "\n", + "$H = \\sum_i p_i/2m_i + VR_i$.\n", + "\n", + "Expanding $V$ around equilibrium ($\\sum_i\\partial{V}/\\partial{R_i}=0$):\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\sum_{ij} \\frac{\\partial{V}}{\\partial{R_i}\\partial{R_j}}\\Delta R_i\\Delta R_j$\n", + "\n", + "which, in matrix form reads:\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_{3N}\\}\\begin{bmatrix}{M_i}^{-1} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{P_{3N}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_{3N}\\}\\begin{bmatrix}{k_{ij}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{\\Delta R_{3N}\\}^T$\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_i(\\sqrt{M_i})^{-1}\\}\\{P_i(\\sqrt{M_i})^{-1}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}\\underbrace{\\begin{bmatrix}{k_{ij}(\\sqrt{M_iM_j})^{-1}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}}_{\\text{Hessian matrix}}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}^T$\n", + "\n", + "In the basis basis states of the Hessian matrix, the above equation can be written:\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{\\pi_i\\}\\{\\pi_i\\}^T + \n", + "\\frac{1}{2}\\{\\delta\\rho_i\\}\\begin{bmatrix}{\\omega_i} &&\\\\ &\\ddots& \\\\ &&\\\\ \\end{bmatrix}\\{\\delta\\rho_i\\}^T$\n", + "\n", + "\n", + "where ${\\delta\\rho_i},{\\pi_i}$ are the mass normalized position and momentum vectors. The above equation corresponds to a set of **uncoupled harmonic oscillators**:\n", + "\n", + "$\\boxed{H = V_0 + \\frac{1}{2}\\sum_{\\alpha} \\Big( \\frac{\\pi_{\\alpha}^2}{2} + \\frac{\\omega_{\\alpha}2}{2}\\rho_{\\alpha}^2 \\Big)}$\n", + "\n", + "The **molden** file contains the eigenvalues and eigenvectors of the Hessian matrix. The eigenvectros corresponds to the atomic displacements and the eigenvalues are the vibrational frequencies. Your task is to devise a method to display the vibrational modes, making use of the *vibr_displacements* and *atoms*(ase.Atoms object) returned by the function *read_molden*. \n", + "\n", + "For the purpose, complete the skeleton function *get_trajectory*, which is initialized in a cell below, and make use of the ase.Atoms class, which is initialized with a list of atomic elements and their respective coordinates. \n", + "\n", + "**Hint**: Write the equation of motion (Lagrangian) for the equation above and find the time evolution of the atoms for a given normal mode." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Task 2\n", + "- Compare the vibrational frequencies of methanol with experiments (see paper) and the one of benzene with literature on the internet.\n", + "- Which kind of modes will correspond to stretching of CH and CC bonds?\n", + "- Try to animate some frequencies, and report the kind of mode corresponding to all peaks.\n", + "- In the methanol case, you can compare the result you obtained with the one with better basis set and convergence. \n", + "- Examine the differences between the file vib.c6h6.inp and the vib.c6h6.ref, and the difference in spectra. Discuss." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Funcitons:\n", + "\n", + "**read_molden(file):**\n", + "\n", + " input: \n", + " file - molden filename\n", + " return:\n", + " atoms - ase.Atom object\n", + " frequency - vibrational frequencies\n", + " vibr_displacements - vibrational atomic displacements in Angstrom \n", + " \n", + "**get_trajectory(mode):**\n", + "\n", + " input:\n", + " mode - mode number\n", + " return:\n", + " trajectory - trajectory of atomic displacements for specified mode " + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "def read_molden(file):\n", + " \n", + " with open(file) as f:\n", + " data = f.readlines()\n", + "\n", + " freq = []\n", + " info_atoms = [] # element, x, y, z\n", + " vibr_displacements = [] # [vibration_nr][coord]\n", + "\n", + " inten = []\n", + "\n", + "\n", + " section = ''\n", + " b2A=0.52917721067\n", + " # Parse the datafile\n", + " for line in data:\n", + " line = line.strip()\n", + "\n", + " # Are we entering into a new section?\n", + " if line[0] == '[':\n", + " section = line.strip('[]').lower()\n", + " continue\n", + "\n", + " if section == 'freq':\n", + " freq.append(float(line))\n", + "\n", + " if section == 'fr-coord':\n", + " el, x, y, z = line.split()\n", + " info_atoms.append([el, float(x)*b2A, float(y)*b2A, float(z)*b2A])\n", + "\n", + " if section == 'fr-norm-coord':\n", + " if line.startswith('vibration'):\n", + " vibr_displacements.append([])\n", + " continue\n", + " coords = [float(x) for x in line.split()]\n", + " vibr_displacements[-1].append(coords)\n", + "\n", + " if section == 'int':\n", + " inten.append(float(line))\n", + "\n", + " vibr_displacements = np.asanyarray(vibr_displacements)\n", + " info_atoms = np.asanyarray(info_atoms)\n", + " atoms = Atoms(info_atoms[:,0], info_atoms[:,1:4])\n", + "\n", + " return atoms, freq, vibr_displacements" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "def get_trajectory(mode):\n", + " '''\n", + " TODO: Solve the equation of motion and complete the missing ___ \n", + " '''\n", + " trajectory = []\n", + " for time in time_arr:\n", + " vibr_atoms = Atoms(a.get_chemical_symbols(), a.positions+'''___''')\n", + " trajectory.append(vibr_atoms)\n", + " return trajectory" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Read molden file " + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "file = \"./C6H6-VIBRATIONS-1.ref.mol\"\n", + "a, freq, vibr_displacements = read_molden(file)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## View atoms at equilibrium" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "e2d2a73120ff458f8f0a89ad84291be5", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget()" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "nglview.show_ase(a)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Plot spectrum" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0.5, 0, 'Energy [cm$^{-1}$]')" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.figure(figsize=(10,5))\n", + "plt.vlines(freq,np.zeros(len(freq)),np.ones(len(freq)))\n", + "plt.hlines(0,*plt.xlim())\n", + "plt.xlabel('Energy [cm$^{-1}$]',fontsize=12)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Visualize vibrational mode" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "53ec27b096d64227a5bd6629d2c0f71f", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget(count=20)" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "d5b6f72fb8174a48b82cd0a04028708c", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "Tab(children=(Box(children=(Box(children=(Box(children=(Label(value='step'), IntSlider(value=1, min=-100)), la…" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "mode = 3\n", + "trajectory = get_trajectory(mode)\n", + "nglv = nglview.show_asetraj(trajectory, gui=True)\n", + "nglv" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.1" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/Exercises/Exercise-8/.ipynb_checkpoints/Solutions-8-checkpoint.ipynb b/Exercises/Exercise-8/.ipynb_checkpoints/Solutions-8-checkpoint.ipynb new file mode 100644 index 0000000000000000000000000000000000000000..be3f8d219a1af583c193d80a310a2c48d1f87223 --- /dev/null +++ b/Exercises/Exercise-8/.ipynb_checkpoints/Solutions-8-checkpoint.ipynb @@ -0,0 +1,325 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "\n", + "from ase import Atoms\n", + "from ase.io import read,write\n", + "from ase.visualize import view\n", + "import nglview" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Tasks\n", + "\n", + "### Task 1\n", + "\n", + "Let's begin with some theory. The energy of system of atoms is:\n", + "\n", + "$H = \\sum_i p_i/2m_i + VR_i$.\n", + "\n", + "Expanding $V$ around equilibrium ($\\sum_i\\partial{V}/\\partial{R_i}=0$):\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\sum_{ij} \\frac{\\partial{V}}{\\partial{R_i}\\partial{R_j}}\\Delta R_i\\Delta R_j$\n", + "\n", + "which, in matrix form reads:\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_{3N}\\}\\begin{bmatrix}{M_i}^{-1} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{P_{3N}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_{3N}\\}\\begin{bmatrix}{k_{ij}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{\\Delta R_{3N}\\}^T$\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_i(\\sqrt{M_i})^{-1}\\}\\{P_i(\\sqrt{M_i})^{-1}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}\\underbrace{\\begin{bmatrix}{k_{ij}(\\sqrt{M_iM_j})^{-1}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}}_{\\text{Hessian matrix}}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}^T$\n", + "\n", + "In the basis basis states of the Hessian matrix, the above equation can be written:\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{\\pi_i\\}\\{\\pi_i\\}^T + \n", + "\\frac{1}{2}\\{\\delta\\rho_i\\}\\begin{bmatrix}{\\omega_i} &&\\\\ &\\ddots& \\\\ &&\\\\ \\end{bmatrix}\\{\\delta\\rho_i\\}^T$\n", + "\n", + "\n", + "where ${\\delta\\rho_i},{\\pi_i}$ are the mass normalized position and momentum vectors. The above equation corresponds to a set of **coupled harmonic hoscillators**:\n", + "\n", + "$\\boxed{H = V_0 + \\frac{1}{2}\\sum_{\\alpha} \\Big( \\frac{\\pi_{\\alpha}^2}{2} + \\frac{\\omega_{\\alpha}2}{2}\\rho_{\\alpha}^2 \\Big)}$\n", + "\n", + "The **molden** file contains the eigenvalues and eigenvectors of the Hessian matrix. The eigenvectros corresponds to the atomic displacements and the eigenvalues are the vibrational frequencies. Your task is to devise a method to display the vibrational modes, making use of the *vibr_displacements* and *atoms*(ase.Atoms object) return by the function *read_molden*. \n", + "\n", + "For the purpose, complete the skeleton function *get_trajectory*, which is initialized in a cell below, and make use of the ase.Atoms class, which is initialized with a list of atomic elements and their respective coordinates. \n", + "\n", + "**Hint**: Write the equation of motion (Lagrangian) for the equation above and find the time evolution of the atoms for a given normal mode." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Task 2\n", + "- Compare the vibrational frequencies of methanol with experiments (see paper) and the one of benzene with literature on the internet.\n", + "- Which kind of modes will correspond to stretching of CH and CC bonds?\n", + "- Try to animate some frequencies, and report the kind of mode corresponding to all peaks.\n", + "- In the methanol case, you can compare the result you obtained with the one with better basis set and convergence. \n", + "- Examine the differences between the file vib.c6h6.inp and the vib.c6h6.ref, and the difference in spectra. Discuss." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Funcitons:\n", + "\n", + "**read_molden(file):**\n", + "\n", + " input: \n", + " file - molden filename\n", + " return:\n", + " atoms - ase.Atom object\n", + " frequency - vibrational frequencies\n", + " vibr_displacements - vibrational atomic displacements in Angstrom \n", + " \n", + "**get_trajectory(mode):**\n", + "\n", + " input:\n", + " mode - mode number\n", + " return:\n", + " trajectory - trajectory of atomic displacements for specified mode " + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "def read_molden(file):\n", + " \n", + " with open(file) as f:\n", + " data = f.readlines()\n", + "\n", + " freq = []\n", + " info_atoms = [] # element, x, y, z\n", + " vibr_displacements = [] # [vibration_nr][coord]\n", + "\n", + " inten = []\n", + "\n", + "\n", + " section = ''\n", + " b2A=0.52917721067\n", + " # Parse the datafile\n", + " for line in data:\n", + " line = line.strip()\n", + "\n", + " # Are we entering into a new section?\n", + " if line[0] == '[':\n", + " section = line.strip('[]').lower()\n", + " continue\n", + "\n", + " if section == 'freq':\n", + " freq.append(float(line))\n", + "\n", + " if section == 'fr-coord':\n", + " el, x, y, z = line.split()\n", + " info_atoms.append([el, float(x)*b2A, float(y)*b2A, float(z)*b2A])\n", + "\n", + " if section == 'fr-norm-coord':\n", + " if line.startswith('vibration'):\n", + " vibr_displacements.append([])\n", + " continue\n", + " coords = [float(x) for x in line.split()]\n", + " vibr_displacements[-1].append(coords)\n", + "\n", + " if section == 'int':\n", + " inten.append(float(line))\n", + "\n", + " vibr_displacements = np.asanyarray(vibr_displacements)\n", + " embed()\n", + " info_atoms = np.asanyarray(info_atoms)\n", + " atoms = Atoms(info_atoms[:,0], info_atoms[:,1:4])\n", + "\n", + " return atoms, freq, vibr_displacements" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "def get_trajectory(mode):\n", + " enhance_disp = 2.0\n", + " time_arr = np.linspace(0.0, 2*np.pi, 20)\n", + "\n", + " trajectory = []\n", + " for time in time_arr:\n", + " #eq_atoms = ase.Atoms(len(chem_symbols)*['O'], eq_coords)\n", + " vibr_atoms = Atoms(a.get_chemical_symbols(), a.positions+enhance_disp*np.sin(time)*vibr_displacements[mode])\n", + " trajectory.append(vibr_atoms)\n", + " return trajectory" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Read molden file " + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Python 3.7.1 (default, Dec 14 2018, 19:28:38) \n", + "Type 'copyright', 'credits' or 'license' for more information\n", + "IPython 7.2.0 -- An enhanced Interactive Python. Type '?' for help.\n", + "\n", + "In [1]: info_atoms\n", + "Out[1]: \n", + "[['C', 2.222544284814e-05, 1.396857970284175, 0.0],\n", + " ['H', -1.2171075845410001e-05, 2.487163053250008, -0.0],\n", + " ['C', -1.210924148834321, 0.6987107720067693, -0.0],\n", + " ['H', -2.1548170103291895, 1.2443078223466488, 0.0],\n", + " ['C', -1.2109310281380596, -0.6986636752350197, 0.0],\n", + " ['H', -2.154787376405392, -1.2443226393085474, -0.0],\n", + " ['C', -2.169626563747e-05, -1.396875433132127, -0.0],\n", + " ['H', 1.2171075845410001e-05, -2.4871815744523817, 0.0],\n", + " ['C', 1.210909861049633, -0.6987023051713985, 0.0],\n", + " ['H', 2.1548021933672907, -1.244299355511278, 0.0],\n", + " ['C', 1.2109463742771691, 0.6986721420703903, -0.0],\n", + " ['H', 2.1548048392533437, 1.2443311061439182, 0.0]]\n", + "\n", + "In [2]: exit\n", + "\n" + ] + } + ], + "source": [ + "file = \"./C6H6-VIBRATIONS-1.ref.mol\"\n", + "a, vibr_displacements = read_molden(file)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## View atoms at equilibrium" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "ca29573b21c14d659125d2bce529a966", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget()" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "nglview.show_ase(a)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Plot spectrum" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "ename": "NameError", + "evalue": "name 'freq' is not defined", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfigure\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfigsize\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;36m10\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;36m5\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 2\u001b[0;31m \u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mvlines\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfreq\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mzeros\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfreq\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mones\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mlen\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfreq\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 3\u001b[0m \u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mhlines\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m*\u001b[0m\u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mxlim\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 4\u001b[0m \u001b[0mplt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mxlabel\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'Energy [cm$^{-1}$]'\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mfontsize\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m12\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mNameError\u001b[0m: name 'freq' is not defined" + ] + }, + { + "data": { + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "plt.figure(figsize=(10,5))\n", + "plt.vlines(freq,np.zeros(len(freq)),np.ones(len(freq)))\n", + "plt.hlines(0,*plt.xlim())\n", + "plt.xlabel('Energy [cm$^{-1}$]',fontsize=12)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Visualize vibrational mode" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mode = 3\n", + "trajectory = get_trajectory(mode)\n", + "nglv = nglview.show_asetraj(trajectory, gui=True)\n", + "nglv" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.1" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/Exercises/Exercise-8/BASIS_MOLOPT b/Exercises/Exercise-8/BASIS_MOLOPT new file mode 100755 index 0000000000000000000000000000000000000000..8ade8576224d22c2430cd65242e7a0e1208a9848 --- /dev/null +++ b/Exercises/Exercise-8/BASIS_MOLOPT @@ -0,0 +1,1730 @@ +# ================================================================================================================================================================= +# +# This is a library of molecularly optimised basis functions as described in the paper: +# +# Gaussian basis sets for accurate calculations on molecular systems +# in gas and condensed phases +# +# Joost VandeVondele and Juerg Hutter +# J. Chem. Phys. 127, 114105 (2007) +# +# URL: http://link.aip.org/link/?JCP/127/114105 +# DOI: 10.1063/1.2770708 +# +# In this work, we have shown that accurate basis sets (e.g. small BSSE, close to the basis set limit) +# but well conditioned (and thus suitable for a wide variety of chemical environments, i.e. gas and condensed phases) +# can be derived by optimising highly contracted family basis sets, including diffuse exponents, on molecular systems. +# Typically, these basis sets outperform split valence basis sets of similar size. For small gas-phase systems (including QMMM) +# or large systems (thousands of atoms) their cost is moderate, whereas the diffuse nature of the basis set increases the computational +# for medium size condensed phase systems. +# +# This file contains the molecularly optimised basis sets for the elements H , C , N , O , F , Si , P , S , Cl +# as discussed in the paper (SZV-MOLOPT-GTH, DZVP-MOLOPT-GTH, TZVP-MOLOPT-GTH, TZV2P-MOLOPT-GTH, TZV2PX-MOLOPT-GTH). +# +# Usage hint : 'NGRIDS 5' (section &MGRID) will deal more efficiently (2x speedup) with the diffuse nature of the basis. +# +# In addition to the basis sets discussed in the paper above, we have generated with the same procedure +# variants of these basis sets using less and thus less diffuse primitives (based on the atomic code being with 1mHt of the basis set limit) +# These are the SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for most of the periodic table +# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slighly affected. +# Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH), +# while for a box with 64 molecules timings are 25 and 111 s respectively. +# +# +# the -qXX documents the valence of the pseudo corresponding to the basis set. Of course, a matching valence in basis and pseudo is required. +# +# +# ================================================================================================================================================================= +# +# Basis set format: +# +# Element symbol Name of the basis set Alias names +# nset (repeat the following block of lines nset times) +# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax) +# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax +# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax +# . . . . . +# . . . . . +# . . . . . +# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax +# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax +# +# +# nset : Number of exponent sets +# n : Principle quantum number (only for orbital label printing) +# lmax : Maximum angular momentum quantum number l +# lmin : Minimum angular momentum quantum number l +# nshell(l): Number of shells for angular momentum quantum number l +# a : Exponent +# c : Contraction coefficient +# + H SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q1 + 1 + 2 0 0 7 1 + 11.478000339908 0.024916243200 + 3.700758562763 0.079825490000 + 1.446884268432 0.128862675300 + 0.716814589696 0.379448894600 + 0.247918564176 0.324552432600 + 0.066918004004 0.037148121400 + 0.021708243634 -0.001125195500 + H DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q1 + 1 + 2 0 1 7 2 1 + 11.478000339908 0.024916243200 -0.012512421400 0.024510918200 + 3.700758562763 0.079825490000 -0.056449071100 0.058140794100 + 1.446884268432 0.128862675300 0.011242684700 0.444709498500 + 0.716814589696 0.379448894600 -0.418587548300 0.646207973100 + 0.247918564176 0.324552432600 0.590363216700 0.803385018200 + 0.066918004004 0.037148121400 0.438703133000 0.892971208700 + 0.021708243634 -0.001125195500 -0.059693171300 0.120101316500 + H TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q1 + 1 + 2 0 1 7 3 1 + 11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 + 3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 + 1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 + 0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 + 0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 + 0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 + 0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 + H TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q1 + 1 + 2 0 1 7 3 2 + 11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600 + 3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100 + 1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700 + 0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400 + 0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200 + 0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600 + 0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600 + H TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q1 + 1 + 2 0 2 7 3 2 1 + 11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600 0.013783151600 + 3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100 0.095244888900 + 1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700 1.000410191300 + 0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400 0.169848598800 + 0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200 0.073559299500 + 0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600 0.782848013900 + 0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600 -0.348307160100 + C SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q4 + 1 + 2 0 1 7 1 1 + 6.132624767898 -0.105576563700 0.035098108400 + 2.625196064782 -0.174866621100 0.114197930900 + 1.045456957247 0.064464981400 0.215908137300 + 0.478316330874 0.830447035300 0.355929151000 + 0.178617414302 0.371911373800 0.271541842000 + 0.075144725465 0.006174464000 0.056256557700 + 0.030286753006 0.008966477300 0.004998059700 + C DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4 + 1 + 2 0 2 7 2 2 1 + 6.132624767898 -0.105576563700 0.024850587600 0.035098108400 -0.056712999000 0.037469425800 + 2.625196064782 -0.174866621100 0.147440856000 0.114197930900 -0.076743951500 0.071047574800 + 1.045456957247 0.064464981400 -0.421418379200 0.215908137300 -0.528056757000 0.619330561200 + 0.478316330874 0.830447035300 0.823051336800 0.355929151000 0.394594045700 0.710730857000 + 0.178617414302 0.371911373800 0.184880712100 0.271541842000 0.721247475800 0.389148235000 + 0.075144725465 0.006174464000 -0.742086051600 0.056256557700 0.733902531700 0.346374124100 + 0.030286753006 0.008966477300 0.083382192000 0.004998059700 0.248172175500 -0.005142430900 + C TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q4 + 1 + 2 0 2 7 3 3 1 + 6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 + 2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 + 1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 + 0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 + 0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 + 0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 + 0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 + C TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q4 + 1 + 2 0 2 7 3 3 2 + 6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100 + 2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200 + 1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100 + 0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300 + 0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300 + 0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 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TZV2PX-MOLOPT-GTH-q7 + 1 + 2 0 3 7 3 3 2 1 + 15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 -0.001964191900 -0.008318565400 + 6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 -0.017608747700 0.039096268100 + 2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 -0.092704702300 0.354742552600 + 0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 -0.415809616200 1.307321527200 + 0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 0.628910907400 -0.018428865800 + 0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 -0.412356840700 0.046645417600 + 0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 0.389252314700 0.001877717700 + Si SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q4 + 1 + 2 0 1 6 1 1 + 2.693604434572 0.015333179500 -0.005800105400 + 1.359613855428 -0.283798205000 -0.059172026000 + 0.513245176029 -0.228939692700 0.121487149900 + 0.326563011394 0.728834000900 0.423382421100 + 0.139986977410 0.446205299300 0.474592116300 + 0.068212286977 0.122025292800 0.250129397700 + Si DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4 + 1 + 2 0 2 6 2 2 1 + 2.693604434572 0.015333179500 -0.073325401200 -0.005800105400 0.023996406700 0.043919650100 + 1.359613855428 -0.283798205000 0.484815594600 -0.059172026000 0.055459199900 0.134639409600 + 0.513245176029 -0.228939692700 -0.276015880000 0.121487149900 -0.269559268100 0.517732111300 + 0.326563011394 0.728834000900 -0.228394679700 0.423382421100 -0.259506329000 0.282311245100 + 0.139986977410 0.446205299300 -0.018311553000 0.474592116300 0.310318217600 0.281350794600 + 0.068212286977 0.122025292800 0.365245476200 0.250129397700 0.647414251100 0.139066843800 + Si TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q4 + 1 + 2 0 2 6 3 3 1 + 2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 + 1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 + 0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 + 0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 + 0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 + 0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 + Si TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q4 + 1 + 2 0 2 6 3 3 2 + 2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700 + 1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500 + 0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600 + 0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300 + 0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200 + 0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300 + Si TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q4 + 1 + 2 0 3 6 3 3 2 1 + 2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700 -0.021648469800 + 1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500 0.421421477600 + 0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600 0.744190736800 + 0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300 0.434937300000 + 0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200 -0.722129731000 + 0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300 0.655673293700 + P SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q5 + 1 + 2 0 1 6 1 1 + 3.338153406523 0.039454247900 -0.012783546700 + 1.833919672496 -0.306814659300 -0.038865450000 + 0.688531765653 -0.113978610700 0.127534067400 + 0.372376701254 0.668025394000 0.401195491100 + 0.166131443191 0.491467475700 0.369849381300 + 0.075778343330 0.087478573600 0.184268604800 + P DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q5 + 1 + 2 0 2 6 2 2 1 + 3.338153406523 0.039454247900 -0.055902122900 -0.012783546700 0.005165760600 0.023530272900 + 1.833919672496 -0.306814659300 0.305933443100 -0.038865450000 0.103133751300 0.140233454000 + 0.688531765653 -0.113978610700 0.118785269000 0.127534067400 -0.305520428500 0.507069588900 + 0.372376701254 0.668025394000 -0.716389791200 0.401195491100 -0.245673644600 0.492728339400 + 0.166131443191 0.491467475700 0.271518859600 0.369849381300 0.153640758600 0.310650223400 + 0.075778343330 0.087478573600 0.523136739400 0.184268604800 0.721924297300 0.030421200100 + P TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q5 + 1 + 2 0 2 6 3 3 1 + 3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 + 1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 + 0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 + 0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 + 0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 + 0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 + P TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q5 + 1 + 2 0 2 6 3 3 2 + 3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200 + 1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900 + 0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200 + 0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700 + 0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600 + 0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800 + P TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q5 + 1 + 2 0 3 6 3 3 2 1 + 3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200 0.005311181800 + 1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900 0.138144780500 + 0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200 0.874057452500 + 0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700 0.436475627300 + 0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600 -0.092923616900 + 0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800 0.017694303700 + S SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q6 + 1 + 2 0 1 6 1 1 + 3.817590656735 0.075558928000 -0.019219238100 + 2.362751931093 -0.351216488200 -0.035664835200 + 0.861004180298 -0.099160602500 0.160834397000 + 0.417524512433 0.862753116400 0.507608206800 + 0.181513540673 0.307053614900 0.249563613200 + 0.070570776865 0.001592872500 0.025974500500 + S DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q6 + 1 + 2 0 2 6 2 2 1 + 3.817590656735 0.075558928000 -0.045713227100 -0.019219238100 0.001714015800 0.007498037400 + 2.362751931093 -0.351216488200 0.179094296600 -0.035664835200 0.064608303200 0.104757185100 + 0.861004180298 -0.099160602500 0.206133423700 0.160834397000 -0.170453754100 0.344818199900 + 0.417524512433 0.862753116400 -0.737640763800 0.507608206800 -0.536548069500 0.472319101700 + 0.181513540673 0.307053614900 0.419230078700 0.249563613200 0.786543640200 0.204745694800 + 0.070570776865 0.001592872500 0.359607313200 0.025974500500 0.740434318200 -0.019952573900 + S TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q6 + 1 + 2 0 2 6 3 3 1 + 3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 + 2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 + 0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 + 0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 + 0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 + 0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 + S TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q6 + 1 + 2 0 2 6 3 3 2 + 3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800 + 2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500 + 0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500 + 0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400 + 0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400 + 0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000 + S TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q6 + 1 + 2 0 3 6 3 3 2 1 + 3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800 0.013118322300 + 2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500 0.057787584100 + 0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500 0.679953632100 + 0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400 0.768725285200 + 0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400 0.173138012700 + 0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000 0.060850854200 + Cl SZV-MOLOPT-GTH SZV-MOLOPT-GTH-q7 + 1 + 2 0 1 6 1 1 + 4.577034194110 0.065051807700 -0.018555371400 + 2.685006367322 -0.363216561500 -0.038757218600 + 1.107869270111 -0.013978112200 0.165913669300 + 0.515012065056 0.656897397000 0.409671142600 + 0.225105420962 0.492961793600 0.367216031300 + 0.089684813445 0.053468914400 0.129741292500 + Cl DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q7 + 1 + 2 0 2 6 2 2 1 + 4.577034194110 0.065051807700 -0.056917463100 -0.018555371400 0.004980719100 0.008255008600 + 2.685006367322 -0.363216561500 0.289383593800 -0.038757218600 0.062414668400 0.112659622200 + 1.107869270111 -0.013978112200 0.170470730200 0.165913669300 -0.069602677800 0.303640572700 + 0.515012065056 0.656897397000 -0.631234162900 0.409671142600 -0.435899779400 0.542588312000 + 0.225105420962 0.492961793600 0.132599834000 0.367216031300 0.798386816000 0.275653471800 + 0.089684813445 0.053468914400 0.558743621800 0.129741292500 1.105427347200 -0.001399665300 + Cl TZVP-MOLOPT-GTH TZVP-MOLOPT-GTH-q7 + 1 + 2 0 2 6 3 3 1 + 4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 + 2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 + 1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 + 0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 + 0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 + 0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 + Cl TZV2P-MOLOPT-GTH TZV2P-MOLOPT-GTH-q7 + 1 + 2 0 2 6 3 3 2 + 4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800 + 2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200 + 1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500 + 0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500 + 0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900 + 0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700 + Cl TZV2PX-MOLOPT-GTH TZV2PX-MOLOPT-GTH-q7 + 1 + 2 0 3 6 3 3 2 1 + 4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800 0.012967367100 + 2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200 0.024412096700 + 1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500 0.393536985500 + 0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500 0.715552544800 + 0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900 0.342440527400 + 0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700 -0.147002819200 +# +# +# Shorter Range molecularly optimized basis sets (See intro) +# +# + H SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q1 + 1 + 2 0 0 5 1 + 10.068468228533 -0.033917444900 + 2.680222868089 -0.122202212100 + 0.791501539122 -0.443818861200 + 0.239116150487 -0.453182186600 + 0.082193184441 -0.131612861500 + H DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q1 + 1 + 2 0 1 5 2 1 + 10.068468228533 -0.033917444900 0.059193775500 0.009905134400 + 2.680222868089 -0.122202212100 0.843318328900 0.122449566500 + 0.791501539122 -0.443818861200 -1.155707115500 0.477183240900 + 0.239116150487 -0.453182186600 0.049479621200 0.547919678200 + 0.082193184441 -0.131612861500 0.522708738000 0.869031854000 + He SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q2 + 1 + 2 0 0 4 1 + 11.042785405048 -0.057709039524 + 2.784477928537 -0.186997538114 + 0.777508803064 -0.356165765185 + 0.222222544418 -0.270871722171 + He DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q2 + 1 + 2 0 1 4 2 1 + 11.042785405048 -0.057709039524 -0.105186433287 0.003655817482 + 2.784477928537 -0.186997538114 -0.390936479220 -0.189395754815 + 0.777508803064 -0.356165765185 -0.838063667638 -1.512867520694 + 0.222222544418 -0.270871722171 1.442874338563 0.670534435463 + Li SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3 + 1 + 2 0 0 5 2 + 7.133127574876 0.277443782336 0.081564852833 + 1.999997046722 0.418209986449 0.163120764751 + 0.612030939985 0.305912589369 0.178229873051 + 0.084366737836 0.210640845338 -0.467205177084 + 0.032613166298 0.112523830865 -0.297593804585 + Li DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3 + 1 + 2 0 1 5 3 1 + 7.133127574876 0.277443782336 0.081564852833 -0.186441017519 -0.057587889331 + 1.999997046722 0.418209986449 0.163120764751 -0.109333052536 -0.009895878526 + 0.612030939985 0.305912589369 0.178229873051 -0.035923579149 -0.849366496083 + 0.084366737836 0.210640845338 -0.467205177084 -1.930661653919 -2.366974219334 + 0.032613166298 0.112523830865 -0.297593804585 1.884814754037 0.117218879286 + Be SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4 + 1 + 2 0 0 6 2 + 14.927410410930 -0.101692281035 0.108892279587 + 6.934611958494 -0.211895541408 0.237670602277 + 2.222208384565 -0.279935231472 0.429698556888 + 0.732913986617 -0.091068265926 0.213557818158 + 0.225007132266 -0.115295308010 -0.652182396204 + 0.074144067364 -0.173251908170 -0.905622978118 + Be DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4 + 1 + 2 0 1 6 3 1 + 14.927410410930 -0.101692281035 0.108892279587 -0.013828511039 -0.043322867269 + 6.934611958494 -0.211895541408 0.237670602277 -0.065062052894 -0.047764533740 + 2.222208384565 -0.279935231472 0.429698556888 -0.515821054187 -0.217923574729 + 0.732913986617 -0.091068265926 0.213557818158 -0.100183446834 -1.091509212634 + 0.225007132266 -0.115295308010 -0.652182396204 2.012025412480 -2.124632001073 + 0.074144067364 -0.173251908170 -0.905622978118 -1.507944883871 -1.344316057412 + B SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3 + 1 + 2 0 1 4 1 1 + 3.053444073497 0.142389531583 -0.124774394633 + 0.915483968316 0.070304308347 -0.383517801425 + 0.329920053516 -0.657626233726 -0.645201457411 + 0.101655384143 -0.417625483973 -0.369557407831 + B DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3 + 1 + 2 0 2 4 2 2 1 + 3.053444073497 0.142389531583 -0.541363625050 -0.124774394633 -0.166005683397 -0.081377656373 + 0.915483968316 0.070304308347 -0.187885904555 -0.383517801425 -0.631934352115 -0.772292138236 + 0.329920053516 -0.657626233726 1.734743314732 -0.645201457411 -0.579629526633 -1.322433881793 + 0.101655384143 -0.417625483973 -1.647357915542 -0.369557407831 1.762122465548 -0.981970482328 + C SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4 + 1 + 2 0 1 5 1 1 + 5.605330751705 0.111532881900 -0.064868978500 + 2.113016390533 0.153142194100 -0.200470255700 + 0.769911454810 -0.321396879400 -0.413141730100 + 0.348157086385 -0.610926421600 -0.415337139200 + 0.128212254710 -0.133990862800 -0.288527673600 + C DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4 + 1 + 2 0 2 5 2 2 1 + 5.605330751705 0.111532881900 0.466507483200 -0.064868978500 -0.055475693400 0.029952774600 + 2.113016390533 0.153142194100 0.144113212800 -0.200470255700 -0.216165175200 0.070784458800 + 0.769911454810 -0.321396879400 0.029364880900 -0.413141730100 -0.436624272300 0.674601058600 + 0.348157086385 -0.610926421600 0.929470388400 -0.415337139200 0.784000698400 0.173652061800 + 0.128212254710 -0.133990862800 1.066914331200 -0.288527673600 0.987908135000 1.036317024700 + N SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5 + 1 + 2 0 1 5 1 1 + 7.341988051825 0.113789156500 -0.053744330400 + 2.542637110957 0.097294516500 -0.165752516200 + 0.888574967229 -0.445077422600 -0.317365165600 + 0.333802200435 -0.584142233900 -0.312039675200 + 0.112012109029 -0.139562383500 -0.117936008100 + N DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5 + 1 + 2 0 2 5 2 2 1 + 7.341988051825 0.113789156500 0.077765588400 -0.053744330400 -0.007627243700 0.033688455200 + 2.542637110957 0.097294516500 0.108655219900 -0.165752516200 0.015163333100 0.109813343200 + 0.888574967229 -0.445077422600 -0.374125427100 -0.317365165600 -0.129388247500 0.856542971300 + 0.333802200435 -0.584142233900 0.024021712400 -0.312039675200 0.554905847400 0.509681657500 + 0.112012109029 -0.139562383500 0.979415132500 -0.117936008100 1.001020469600 0.047030652200 + O SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6 + 1 + 2 0 1 5 1 1 + 10.389228018317 0.126240722900 -0.061302037200 + 3.849621072005 0.139933704300 -0.190087511700 + 1.388401188741 -0.434348231700 -0.377726982800 + 0.496955043655 -0.852791790900 -0.454266086000 + 0.162491615040 -0.242351537800 -0.257388983000 + O DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 10.389228018317 0.126240722900 0.069215797900 -0.061302037200 -0.026862701100 0.029845227500 + 3.849621072005 0.139933704300 0.115634538900 -0.190087511700 -0.006283021000 0.060939733900 + 1.388401188741 -0.434348231700 -0.322839719400 -0.377726982800 -0.224839187800 0.732321580100 + 0.496955043655 -0.852791790900 -0.095944016600 -0.454266086000 0.380324658600 0.893564918400 + 0.162491615040 -0.242351537800 1.102830348700 -0.257388983000 1.054102919900 0.152954188700 + F SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7 + 1 + 2 0 1 5 1 1 + 13.701520668842 0.112227293400 -0.076186490700 + 5.098268930397 0.138913509400 -0.239982004100 + 1.837941323644 -0.418624975600 -0.481912435400 + 0.631758758967 -0.781149500600 -0.576092640600 + 0.202026732748 -0.233361053400 -0.325681090200 + F DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 13.701520668842 0.112227293400 0.097208978300 -0.076186490700 -0.065073103800 0.014975910100 + 5.098268930397 0.138913509400 0.102876192000 -0.239982004100 -0.178954386700 0.056540852300 + 1.837941323644 -0.418624975600 -0.261194711300 -0.481912435400 -0.432978808900 0.421555957700 + 0.631758758967 -0.781149500600 -0.613877500700 -0.576092640600 -0.420393726200 1.040368501100 + 0.202026732748 -0.233361053400 0.913930794200 -0.325681090200 1.087532785600 -0.115372011600 + Ne SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8 + 1 + 2 0 1 6 1 1 + 19.144669251814 0.069475808579 0.044323480089 + 7.817581633327 0.136833604284 0.141748545980 + 3.076395099204 -0.176240522396 0.286599690536 + 1.225783227767 -0.534790596391 0.369762267197 + 0.469438475964 -0.420816475643 0.313976275678 + 0.165401378033 -0.056199770547 0.129616681048 + Ne DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8 + 1 + 2 0 2 6 2 2 1 + 19.144669251814 0.069475808579 0.008074422113 0.044323480089 -0.019633668505 -0.016337449779 + 7.817581633327 0.136833604284 0.088172430797 0.141748545980 -0.051196308389 -0.013519520944 + 3.076395099204 -0.176240522396 -0.218906635760 0.286599690536 -0.171521562166 -0.158627528552 + 1.225783227767 -0.534790596391 0.130013326453 0.369762267197 0.007505219111 -0.028650976608 + 0.469438475964 -0.420816475643 -1.271285832759 0.313976275678 -0.568357530124 -0.982412169970 + 0.165401378033 -0.056199770547 1.727911777889 0.129616681048 1.298147838544 1.273253904774 + Na SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9 + 1 + 2 0 1 7 2 1 + 23.518800761960 0.037798268053 0.005040470618 -0.041235150854 + 11.135656103275 0.180415272016 0.031210048356 -0.102704065658 + 4.647813820246 -0.084235489885 -0.021214584887 -0.276507156374 + 1.866708259982 -0.502007239468 -0.088006426680 -0.405087985600 + 0.734683697196 -0.487454712994 -0.241562643580 -0.345669762598 + 0.275672995860 -0.088909855778 0.046069503612 -0.128294724774 + 0.049895108245 -0.000245624853 1.008694292400 -0.002074313963 + Na DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9 + 1 + 2 0 1 7 3 2 + 23.518800761960 0.037798268053 0.005040470618 0.037779070657 -0.041235150854 -0.005410838671 + 11.135656103275 0.180415272016 0.031210048356 -0.119614429319 -0.102704065658 -0.017609338317 + 4.647813820246 -0.084235489885 -0.021214584887 0.224302495702 -0.276507156374 -0.043803008653 + 1.866708259982 -0.502007239468 -0.088006426680 -0.183779813212 -0.405087985600 -0.067844235623 + 0.734683697196 -0.487454712994 -0.241562643580 1.641649867502 -0.345669762598 -0.085057974012 + 0.275672995860 -0.088909855778 0.046069503612 -2.281564821968 -0.128294724774 0.159527770719 + 0.049895108245 -0.000245624853 1.008694292400 0.801660990981 -0.002074313963 0.982149424568 + Mg SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10 + 1 + 2 0 1 7 2 1 + 30.653047963189 0.054377184080 -0.008503364657 0.041949376018 + 12.924389070531 0.180093043263 -0.033268853396 0.154513485142 + 4.968377097667 -0.183378978769 0.039287763681 0.347080006586 + 1.851827556019 -0.641604001295 0.169148911336 0.456042413582 + 0.673565331978 -0.382610049904 0.233823708921 0.275294822235 + 0.168626419621 -0.012877428759 -0.474103906013 0.029266033687 + 0.059428253135 -0.011565253116 -0.681875195374 -0.006397458869 + Mg DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10 + 1 + 2 0 1 7 3 2 + 30.653047963189 0.054377184080 -0.008503364657 -0.017403499711 0.041949376018 0.005685482959 + 12.924389070531 0.180093043263 -0.033268853396 0.019979586563 0.154513485142 0.031145413254 + 4.968377097667 -0.183378978769 0.039287763681 -0.035277033496 0.347080006586 0.054939424515 + 1.851827556019 -0.641604001295 0.169148911336 -0.203352520214 0.456042413582 0.123275320202 + 0.673565331978 -0.382610049904 0.233823708921 -0.348027990301 0.275294822235 -0.070548883335 + 0.168626419621 -0.012877428759 -0.474103906013 2.122888539507 0.029266033687 -0.608144728127 + 0.059428253135 -0.011565253116 -0.681875195374 -1.871583263111 -0.006397458869 -0.561501656268 + Al SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q3 + 1 + 2 0 1 4 1 1 + 1.212902319099 0.095248915182 0.017523273525 + 0.454181446881 0.238368062117 0.031530615904 + 0.242418503788 -0.551005849330 -0.395233201731 + 0.078268495175 -0.241350820340 -0.270737591969 + Al DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q3 + 1 + 2 0 2 4 2 2 1 + 1.212902319099 0.095248915182 -0.230241641025 0.017523273525 -0.081919506975 0.359233701644 + 0.454181446881 0.238368062117 -0.662191771394 0.031530615904 0.059600622511 0.610925184385 + 0.242418503788 -0.551005849330 1.692156327298 -0.395233201731 1.076271205166 1.758688383246 + 0.078268495175 -0.241350820340 -1.648320060523 -0.270737591969 -1.208390139070 0.735529744423 + Si SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4 + 1 + 2 0 1 4 1 1 + 1.256767641387 0.227718466600 0.067776267500 + 0.506394122478 -0.024323599300 -0.213716770200 + 0.238883845662 -0.558639778900 -0.409893726600 + 0.087336883836 -0.207272502200 -0.353922302700 + Si DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 1.256767641387 0.227718466600 -1.025748084300 0.067776267500 0.099785628800 0.159026680300 + 0.506394122478 -0.024323599300 0.694283033300 -0.213716770200 -0.411985229800 0.392330436800 + 0.238883845662 -0.558639778900 0.058162561600 -0.409893726600 -0.057183126300 0.393085151800 + 0.087336883836 -0.207272502200 -0.258181009000 -0.353922302700 0.700307869400 0.550337119000 + P SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5 + 1 + 2 0 1 4 1 1 + 1.631862170786 0.335074115300 0.123299547600 + 0.708432685319 -0.023088252600 -0.351511376700 + 0.284968483654 -0.973819129700 -0.806870557100 + 0.098011823689 -0.292906884000 -0.517933891800 + P DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5 + 1 + 2 0 2 4 2 2 1 + 1.631862170786 0.335074115300 0.341512748800 0.123299547600 0.134459618400 0.174671506000 + 0.708432685319 -0.023088252600 0.008045537600 -0.351511376700 -0.389557392400 0.503029215100 + 0.284968483654 -0.973819129700 -0.851246931200 -0.806870557100 -0.138884374300 0.699184423900 + 0.098011823689 -0.292906884000 1.328906840600 -0.517933891800 1.062071606300 0.407460906200 + S SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6 + 1 + 2 0 1 4 1 1 + 2.215854692813 0.170962878400 0.092191824200 + 1.131470525271 0.127069405600 -0.162197093800 + 0.410168143974 -0.733925381700 -0.605594737600 + 0.140587330023 -0.176971633900 -0.213309789800 + S DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6 + 1 + 2 0 2 4 2 2 1 + 2.215854692813 0.170962878400 -0.080726543800 0.092191824200 0.057845138800 0.113762894700 + 1.131470525271 0.127069405600 -0.209877313900 -0.162197093800 -0.094737441500 0.350414093700 + 0.410168143974 -0.733925381700 0.683497090800 -0.605594737600 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2 1 1 + 7.984623749528 0.020761670278 0.003472483927 -0.127318262252 0.054932269310 + 4.192169946044 0.491008828907 0.116393516673 0.142383719999 0.194803913356 + 1.674403287155 -0.682491382781 -0.215217539970 0.556224679524 0.318207922138 + 0.666664577236 -0.670820374730 -0.436714762412 0.483736882428 0.350513304180 + 0.242419878750 -0.048891386418 0.104274844115 0.086227000831 0.324484835051 + 0.067390273084 -0.000084103227 1.134107947863 -0.004719320688 0.134088585517 + V DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13 + 1 + 2 0 3 6 3 2 2 1 + 7.984623749528 0.020761670278 0.003472483927 0.004588768658 -0.127318262252 0.022347856999 0.054932269310 -0.022459138650 -0.026581274918 + 4.192169946044 0.491008828907 0.116393516673 0.265023422395 0.142383719999 -0.034743188380 0.194803913356 -0.101116586232 0.051515222079 + 1.674403287155 -0.682491382781 -0.215217539970 0.055753124298 0.556224679524 -0.168852773516 0.318207922138 -0.120777522887 -0.165483508295 + 0.666664577236 -0.670820374730 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0.198006620331 -0.798718095004 0.446326740476 0.151105835782 + 0.061684232135 -0.738671023869 0.468516012555 0.030634833418 + Cu DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11 + 1 + 2 0 3 6 2 2 2 1 + 5.804051150731 0.020918100390 0.045720931893 -0.004381592772 -0.021109803873 0.275442696345 -0.101811263028 -0.016523760157 + 2.947777593081 -0.106208582202 -0.094026024883 0.017185613995 0.020960301873 0.351705110927 -0.207670618594 0.055142365254 + 1.271621207972 0.307397740339 -0.110623536813 -0.089805629814 0.233442747472 0.331635969640 -0.224161904198 -0.286656089760 + 0.517173767860 0.240805274553 -0.742218346329 0.054415126660 0.369266430953 0.259386540456 0.176105738988 -0.502349311598 + 0.198006620331 -0.798718095004 2.208107372713 0.446326740476 -1.405067129701 0.151105835782 0.210534119173 -0.508940020577 + 0.061684232135 -0.738671023869 -1.720016262377 0.468516012555 1.042169799071 0.030634833418 0.902456275117 0.682110135764 + Zn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12 + 1 + 2 0 2 6 1 1 1 + 6.400812724595 0.021801105639 0.002944311709 0.285687212506 + 3.167793332690 -0.095613408620 -0.010450068121 0.358913949434 + 1.341703542578 0.274599856591 0.109519543853 0.326076466590 + 0.545418416941 0.137056274402 -0.060402922899 0.224403593782 + 0.222221794449 -0.625184197271 -0.531920972347 0.097325359555 + 0.079830045424 -0.482184818124 -0.498668813865 0.009048926598 + Zn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12 + 1 + 2 0 3 6 2 2 2 1 + 6.400812724595 0.021801105639 0.042720631346 0.002944311709 0.015629658082 0.285687212506 -0.088263924683 -0.000548299003 + 3.167793332690 -0.095613408620 -0.109242428655 -0.010450068121 -0.063967389104 0.358913949434 -0.137258994504 0.001063691080 + 1.341703542578 0.274599856591 -0.024734012319 0.109519543853 -0.067544866326 0.326076466590 -0.221544327713 0.030739369071 + 0.545418416941 0.137056274402 -1.003647707301 -0.060402922899 -0.144585524038 0.224403593782 0.258114817153 0.504509433027 + 0.222221794449 -0.625184197271 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1.430064114378 0.270487560795 0.375790997895 0.130532105798 -0.084206693559 -0.341437057173 -0.304563164958 0.049257564549 + 0.571610928613 0.114461485481 0.388650732034 -0.096032824634 0.052258004145 -0.204608212390 0.349719373167 0.451920686398 + 0.232196966975 -0.765662388169 -1.779139618248 -0.807329497232 1.288732412987 -0.056129936831 0.455579311293 0.322063208269 + 0.076561670688 -0.411890094700 1.829743730735 -0.419386452377 -1.217068254825 -0.001205250841 0.817649971475 1.018553207480 + Ge SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4 + 1 + 2 0 1 4 1 1 + 3.751626352194 -0.081330564365 0.009035073443 + 1.419172362656 0.601635148115 0.102040890998 + 0.322428319082 -0.974594550901 -0.762506665117 + 0.110739925211 -0.656437584837 -0.400605035566 + Ge DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4 + 1 + 2 0 2 4 2 2 1 + 3.751626352194 -0.081330564365 0.131718200550 0.009035073443 -0.028177828258 -0.016817594331 + 1.419172362656 0.601635148115 -0.833571668129 0.102040890998 -0.184453915085 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2.536776771327 -0.571246927373 0.158928639982 -0.692403611332 -0.195822349727 -0.076802870831 -0.010109417559 + 1.283099546928 0.167836311459 -0.041157757852 -0.230309165261 0.260320252229 0.101479121539 0.066689821534 + 0.532449841650 0.904733330629 -0.431882417196 -0.069075854659 0.555386362294 0.267329775450 0.181824639879 + 0.211628059408 0.250907816117 -0.073959284415 1.145292027845 0.267635587013 0.052802012061 0.278155352971 + 0.050841303698 0.007135721199 0.825600560103 -2.640301525895 0.001214128781 -0.501686484262 0.157444712589 + Y SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q11 + 1 + 2 0 2 7 2 1 1 + 7.169829557085 0.064756738089 -0.022627762846 -0.024276685117 -0.000498514326 + 2.700922470615 -0.597719860262 0.235885458901 0.187917721906 -0.031403568872 + 1.376251109084 0.082122642041 -0.087291364288 -0.245232860710 0.127573561162 + 0.656916983532 0.966304799106 -0.405979470239 -0.598857920831 0.336722884287 + 0.281951576337 0.370251411162 -0.369782037034 -0.347360898522 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-0.407839310946 -0.152553100915 -0.110107626346 + 0.573375899853 -0.420173785813 1.542506765787 -0.083107933622 0.615455610766 -0.363233448773 0.032121836723 -0.034014284171 + 0.222222213763 0.564376116618 -2.827046600082 0.419549254990 -1.767302700397 -0.168907403589 -0.117391708980 -0.107254575233 + 0.076307136525 0.789967059806 1.744522478935 0.795089873672 1.158998093237 -0.013172843723 1.045519107194 1.059683456620 + In SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13 + 1 + 2 0 2 6 1 1 1 + 3.101675464995 -0.014756989563 -0.002337235001 0.245121261683 + 1.829866249849 -0.064345448008 0.031433449222 0.432609058860 + 0.898324196118 0.435246205245 -0.178879364380 0.486649088749 + 0.389454004688 -0.080147974732 0.140416923228 0.288251501897 + 0.162701041351 -0.728191656411 0.548122424076 0.057468890352 + 0.059412871673 -0.313235936982 0.384462238049 -0.000258770565 + In DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13 + 1 + 2 0 3 6 2 2 2 1 + 3.101675464995 -0.014756989563 -0.110029580336 -0.002337235001 0.052839464904 0.245121261683 -0.012257945606 0.018888332958 + 1.829866249849 -0.064345448008 0.153222489077 0.031433449222 -0.110752586447 0.432609058860 -0.110028720800 -0.034470276859 + 0.898324196118 0.435246205245 0.391315648506 -0.178879364380 -0.100516978998 0.486649088749 -0.199975755292 0.113987435924 + 0.389454004688 -0.080147974732 0.337603965479 0.140416923228 0.023776328126 0.288251501897 0.335339132093 0.644348565644 + 0.162701041351 -0.728191656411 -1.893798269373 0.548122424076 1.285364410462 0.057468890352 0.399314422381 0.277069768884 + 0.059412871673 -0.313235936982 1.933683990690 0.384462238049 -1.445573560596 -0.000258770565 0.813978718300 0.799646050773 + Sn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q4 + 1 + 2 0 1 5 1 1 + 0.666669575074 0.689214482698 0.249601611539 + 0.486831392324 -0.512955759145 -0.282734426066 + 0.172775679838 -0.598032924010 -0.235164953470 + 0.065536149861 -0.215612744096 -0.261775353331 + 0.063643963946 0.056968014830 0.117722874377 + Sn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4 + 1 + 2 0 2 5 2 2 1 + 0.666669575074 0.689214482698 0.597390157534 0.249601611539 0.315252873428 0.457406998777 + 0.486831392324 -0.512955759145 -0.578949723335 -0.282734426066 -0.456284996504 -0.671314814330 + 0.172775679838 -0.598032924010 -0.232486513252 -0.235164953470 0.160480606525 -0.579588972796 + 0.065536149861 -0.215612744096 -1.308667699314 -0.261775353331 -1.088783079841 -1.650667611807 + 0.063643963946 0.056968014830 2.152315008945 0.117722874377 1.400518346191 0.726312420432 + Sb SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5 + 1 + 2 0 1 5 1 1 + 0.757214368696 0.691593689520 0.756051462053 + 0.576116222147 -0.351217469046 -0.792348307348 + 0.244349272369 -0.615740163850 -0.378296806004 + 0.160329448814 -0.264402217378 -0.611128127466 + 0.073465983327 -0.171357973436 -0.255229944153 + Sb DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5 + 1 + 2 0 2 5 2 2 1 + 0.757214368696 0.691593689520 1.088920140322 0.756051462053 0.641112817519 0.801626688859 + 0.576116222147 -0.351217469046 -0.822676611872 -0.792348307348 -0.692298068143 -0.889703632274 + 0.244349272369 -0.615740163850 0.211516912099 -0.378296806004 -0.178293615513 -1.240429938237 + 0.160329448814 -0.264402217378 -1.715750005616 -0.611128127466 -0.751513283235 -2.058418758569 + 0.073465983327 -0.171357973436 2.700437428872 -0.255229944153 1.854777651762 0.223525953909 + Te SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6 + 1 + 2 0 1 5 1 1 + 0.871170553457 -0.768209530501 -0.201075823729 + 0.666552751461 0.368144626623 0.204460083751 + 0.260565380434 0.833378133558 0.154271149685 + 0.171876990300 0.191335229653 0.113448742480 + 0.082233548720 0.215694921905 0.106354644586 + Te DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 0.871170553457 -0.768209530501 0.791359979104 -0.201075823729 0.531876807227 0.753248997934 + 0.666552751461 0.368144626623 -0.650859183208 0.204460083751 -0.682761765123 -0.946881734404 + 0.260565380434 0.833378133558 0.702283405156 0.154271149685 0.282705036438 -0.783009060844 + 0.171876990300 0.191335229653 -1.929360042093 0.113448742480 -0.665024191612 -1.602503279568 + 0.082233548720 0.215694921905 2.377910783672 0.106354644586 1.691098378374 0.055752014401 + I SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7 + 1 + 2 0 1 5 1 1 + 0.966172693776 -0.472463189351 -0.431253473002 + 0.828885570527 -0.046174838614 0.405448133098 + 0.367159310806 0.674866028669 0.154408288042 + 0.201369106832 0.441846190432 0.307131088797 + 0.083015071126 0.147700751496 0.151452356751 + I DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 0.966172693776 -0.472463189351 1.555822203873 -0.431253473002 0.437499136144 0.790909981479 + 0.828885570527 -0.046174838614 -0.405245398304 0.405448133098 -0.360836974979 -0.706739130323 + 0.367159310806 0.674866028669 0.837346281042 0.154408288042 -0.426955819328 -1.146102256372 + 0.201369106832 0.441846190432 -2.170714561688 0.307131088797 -0.142879089720 -1.473453298743 + 0.083015071126 0.147700751496 2.099200395478 0.151452356751 1.946428231727 -0.517749701272 + Xe SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8 + 1 + 2 0 1 5 1 1 + 1.060135338393 0.595086879307 -0.455562867881 + 0.666666004946 -0.333303102706 0.584858919323 + 0.277808854324 -0.853453515069 0.556607088551 + 0.171463992710 0.008584975685 0.284690856924 + 0.096899106515 -0.148160183031 0.213921134179 + Xe DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8 + 1 + 2 0 2 5 2 2 1 + 1.060135338393 0.595086879307 1.159498326834 -0.455562867881 0.341641892911 0.461999932788 + 0.666666004946 -0.333303102706 -0.700514321869 0.584858919323 -0.637621905684 -0.861718349639 + 0.277808854324 -0.853453515069 0.843332917012 0.556607088551 0.421389646121 -0.690146245180 + 0.171463992710 0.008584975685 -2.438781702578 0.284690856924 -1.036777647654 -2.060830843444 + 0.096899106515 -0.148160183031 2.027210394018 0.213921134179 2.018039151988 0.570372103567 + Cs SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q9 + 1 + 2 0 1 6 2 1 + 1.000865707027 0.280322352634 0.098179355219 -0.360207388692 + 0.913482115012 0.358344637273 -0.098255007626 -0.016242892143 + 0.666653730505 -0.489376812003 0.118067108510 0.500190150119 + 0.332485858625 -0.512310150761 -0.480608369395 0.336498234976 + 0.149836705312 -0.141743262814 0.078136295233 0.344475837226 + 0.026691284164 0.280660075501 1.173263741421 0.011885241412 + Cs DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9 + 1 + 2 0 2 6 3 2 1 + 1.000865707027 0.280322352634 0.098179355219 0.031141586311 -0.360207388692 0.002335867187 0.147697150754 + 0.913482115012 0.358344637273 -0.098255007626 0.330103917383 -0.016242892143 0.084765416923 0.071945154769 + 0.666653730505 -0.489376812003 0.118067108510 -0.659442112080 0.500190150119 -0.132236014043 -0.240447290500 + 0.332485858625 -0.512310150761 -0.480608369395 3.043138449037 0.336498234976 -0.036101912675 -0.535530906149 + 0.149836705312 -0.141743262814 0.078136295233 -3.444995658743 0.344475837226 -0.076534707873 -0.669534557468 + 0.026691284164 0.280660075501 1.173263741421 1.178266960491 0.011885241412 1.106818006414 0.388389576072 + Ba SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q10 + 1 + 2 0 1 6 2 1 + 1.099107387393 -0.265977603953 0.133167313532 -0.076120521522 + 1.042415611430 -0.548867124949 0.303553076384 0.581707053986 + 0.923815583300 0.534778251294 -0.187596947384 -0.513377720928 + 0.409515187180 0.587584269233 -0.829784858376 -0.199996660495 + 0.166000524554 0.112796348364 0.080177822791 -0.129413972483 + 0.038868137908 -0.097599163432 1.388751874990 0.001685949311 + Ba DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q10 + 1 + 2 0 2 6 3 2 1 + 1.099107387393 -0.265977603953 0.133167313532 0.290876128104 -0.076120521522 0.156054210447 0.457091203328 + 1.042415611430 -0.548867124949 0.303553076384 -0.457720153751 0.581707053986 0.034898462239 -0.051884397940 + 0.923815583300 0.534778251294 -0.187596947384 0.955681723101 -0.513377720928 -0.112603657198 -0.325084641003 + 0.409515187180 0.587584269233 -0.829784858376 -3.839746465310 -0.199996660495 -0.398760799348 -1.103831466587 + 0.166000524554 0.112796348364 0.080177822791 3.559104747841 -0.129413972483 0.013035859628 -1.307997155338 + 0.038868137908 -0.097599163432 1.388751874990 -1.406284723707 0.001685949311 0.806788017038 -0.503750948349 + Hf SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12 + 1 + 2 0 2 6 2 1 1 + 2.671196497548 0.788939427855 0.166407997203 -0.301974408389 -0.047796823905 + 2.597200237263 -0.135944993309 0.121000538909 0.293385766135 0.040716807355 + 1.091215248046 -0.911502384031 -0.450097538431 0.044171452367 0.281226003531 + 0.482780902120 -0.403765732131 -0.527116158052 0.050912843752 0.563159769901 + 0.184203719686 -0.116982787286 0.367518491637 0.006790589259 0.537885417612 + 0.060257634881 -0.118019349325 0.917540530320 -0.000081217891 0.138650274135 + Hf DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12 + 1 + 2 0 3 6 3 2 2 1 + 2.671196497548 0.788939427855 0.166407997203 -0.808044747643 -0.301974408389 0.200618001886 -0.047796823905 -0.576358120326 0.136965103461 + 2.597200237263 -0.135944993309 0.121000538909 0.502710504170 0.293385766135 -0.131814094303 0.040716807355 0.121047786291 -0.101127257056 + 1.091215248046 -0.911502384031 -0.450097538431 -0.571536407023 0.044171452367 -0.119671510085 0.281226003531 -0.260083157654 -0.239844496668 + 0.482780902120 -0.403765732131 -0.527116158052 1.567869205746 0.050912843752 -0.209054741982 0.563159769901 -0.061407406614 -0.448266650992 + 0.184203719686 -0.116982787286 0.367518491637 -3.196670125867 0.006790589259 -0.050569947887 0.537885417612 -0.642967474054 -0.402343230211 + 0.060257634881 -0.118019349325 0.917540530320 1.895484387467 -0.000081217891 -0.947169815010 0.138650274135 0.976981432228 1.144416860469 + Ta SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q13 + 1 + 2 0 2 6 2 1 1 + 2.946055777701 0.481243902001 -0.039175358113 0.388448534264 -0.093115240785 + 2.777081321651 -0.000792758352 0.308251777475 -0.366342974440 0.111690390706 + 1.000199049661 -0.863712437729 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0.131563039441 0.027243676590 0.028420586704 -0.013694544955 -0.004579045037 -0.004506137994 + 1.563056721867 -0.007387713167 -0.273187489232 0.010297865642 -0.293415713813 0.393434199831 -0.180469448036 -0.160912550000 + 0.666663784909 -0.527617143816 1.676640340285 -0.144512389068 0.816838276799 0.499419616649 -0.108498062902 -0.120663084497 + 0.251083343925 0.504357857018 -2.954078498545 0.133984006194 -1.870657920681 0.342848487787 -0.166963798876 -0.308972159083 + 0.081714167287 0.754614789542 1.757201273778 0.955899672482 1.065823745725 0.072643323717 1.125505465534 1.113838074084 + Hg SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q12 + 1 + 2 0 2 6 1 1 1 + 3.031517109734 -0.000773276442 -0.035104188311 -0.051519431610 + 1.999949750084 -0.127545432316 0.112459425109 0.245745995267 + 0.968505371291 0.467348942725 -0.270433349168 0.344642941759 + 0.443215909283 0.041435964338 0.012885629971 0.274191104401 + 0.197907885691 -0.613050351354 0.562923305773 0.133463525187 + 0.078429867482 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1.995904628767 -0.125438487741 0.089582033082 0.335647454889 + 0.933877613856 0.654386378507 -0.217643347249 0.449765059425 + 0.399454518437 -0.261927153680 0.120847730197 0.311198161018 + 0.159704350468 -0.832380709805 0.521905432003 0.079298892465 + 0.061648317122 -0.296535560045 0.504618443314 0.000172821470 + Tl DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q13 + 1 + 2 0 3 6 2 2 2 1 + 3.381004006201 -0.012728024519 -0.061982942976 -0.016321000960 0.062772243005 -0.053146025142 0.033620187298 -0.003552704832 + 1.995904628767 -0.125438487741 0.232903517659 0.089582033082 -0.085940512856 0.335647454889 -0.143867909630 -0.007253615821 + 0.933877613856 0.654386378507 0.293870645694 -0.217643347249 -0.043458296138 0.449765059425 -0.230549240854 0.070845906277 + 0.399454518437 -0.261927153680 0.253865535097 0.120847730197 -0.072921411535 0.311198161018 0.089679875757 0.337468890558 + 0.159704350468 -0.832380709805 -1.750489239268 0.521905432003 1.361409731000 0.079298892465 0.093223456445 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SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q5 + 1 + 2 0 1 5 1 1 + 1.666928293168 -0.433606016760 -0.092396269342 + 1.317941720436 0.723433454454 0.184381669404 + 0.222221383065 -0.715303457579 -0.507231634301 + 0.074524438950 -0.308379410009 -0.421377693158 + 0.066725427306 0.159245921554 0.106621540317 + Bi DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q5 + 1 + 2 0 2 5 2 2 1 + 1.666928293168 -0.433606016760 -0.100663867810 -0.092396269342 -0.108190299502 -0.195956091275 + 1.317941720436 0.723433454454 0.259612627134 0.184381669404 0.210739707604 0.351618767590 + 0.222221383065 -0.715303457579 -0.216478402471 -0.507231634301 -0.568218339722 -1.047717462114 + 0.074524438950 -0.308379410009 -1.423645113253 -0.421377693158 -0.757828317889 -1.887710553530 + 0.066725427306 0.159245921554 2.308274018558 0.106621540317 1.788226073856 0.443921215549 + Po SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q6 + 1 + 2 0 1 5 1 1 + 1.757750856683 -0.224044332601 -0.053062093035 + 1.245376491921 0.572355818018 0.195354776138 + 0.251860493510 -0.863597717984 -0.839838825812 + 0.087993894799 -0.286569207007 -0.307002699297 + 0.087955184861 0.098257897619 -0.203109314513 + Po DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q6 + 1 + 2 0 2 5 2 2 1 + 1.757750856683 -0.224044332601 -0.135012487173 -0.053062093035 -0.021231103721 -0.096055785490 + 1.245376491921 0.572355818018 0.332752073309 0.195354776138 0.081960076684 0.254315976726 + 0.251860493510 -0.863597717984 -0.473417673148 -0.839838825812 -0.313733392241 -0.969368508973 + 0.087993894799 -0.286569207007 -1.276188389904 -0.307002699297 -0.822258321101 -1.683509583898 + 0.087955184861 0.098257897619 1.876429081086 -0.203109314513 1.692783549882 0.775369779849 + At SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q7 + 1 + 2 0 1 5 1 1 + 1.796641038213 -0.363075778132 -0.119884096868 + 1.378396886358 0.702535890722 0.281487205121 + 0.332155278101 -0.571059806679 -0.483364756316 + 0.150379247357 -0.338513795954 -0.533191703362 + 0.059913588731 -0.008356077866 -0.164154832840 + At DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q7 + 1 + 2 0 2 5 2 2 1 + 1.796641038213 -0.363075778132 -1.100370829977 -0.119884096868 -0.250626278132 -0.464474892145 + 1.378396886358 0.702535890722 -1.057174398279 0.281487205121 0.561700422906 0.955620810236 + 0.332155278101 -0.571059806679 0.447996190508 -0.483364756316 -1.242559252539 -1.899306426919 + 0.150379247357 -0.338513795954 -1.273313528437 -0.533191703362 0.441233871549 -1.551331120159 + 0.059913588731 -0.008356077866 0.740426167051 -0.164154832840 0.937688301921 -0.982495907237 + Rn SZV-MOLOPT-SR-GTH SZV-MOLOPT-SR-GTH-q8 + 1 + 2 0 1 5 1 1 + 2.000005663002 -0.442608171766 -0.136991011529 + 1.522474413760 0.852282073224 0.312749617939 + 0.319589540831 -0.907143180970 -0.775828387512 + 0.124013091191 -0.222277238353 -0.204098521582 + 0.113270499507 -0.001928995329 -0.288853228632 + Rn DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q8 + 1 + 2 0 2 5 2 2 1 + 2.000005663002 -0.442608171766 -0.511614938408 -0.136991011529 -0.063901785194 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-0.357743 -0.206834 0.000000 + [INT] + 0.000006 + 0.000005 + 0.000001 + 0.000000 + 0.007824 + 0.000001 + 0.000000 + 0.000000 + 0.000011 + 0.000014 + 0.000000 + 0.000001 + 0.000098 + 0.001874 + 0.001893 + 0.000013 + 0.000000 + 0.000001 + 0.000001 + 0.000016 + 0.001908 + 0.001870 + 0.000001 + 0.000001 + 0.000077 + 0.000008 + 0.000005 + 0.003739 + 0.003726 + 0.000002 diff --git a/Exercises/Exercise-8/Exercise-8.ipynb b/Exercises/Exercise-8/Exercise-8.ipynb new file mode 100644 index 0000000000000000000000000000000000000000..3986ff7d995b5c0bc6bfd03fb4f63b2de64569a9 --- /dev/null +++ b/Exercises/Exercise-8/Exercise-8.ipynb @@ -0,0 +1,326 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "\n", + "from ase import Atoms\n", + "from ase.io import read,write\n", + "from ase.visualize import view\n", + "import nglview" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Tasks\n", + "\n", + "### Task 1\n", + "\n", + "Let's begin with some theory. The energy of system of atoms is:\n", + "\n", + "$H = \\sum_i p_i/2m_i + VR_i$.\n", + "\n", + "Expanding $V$ around equilibrium ($\\sum_i\\partial{V}/\\partial{R_i}=0$):\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\sum_{ij} \\frac{\\partial{V}}{\\partial{R_i}\\partial{R_j}}\\Delta R_i\\Delta R_j$\n", + "\n", + "which, in matrix form reads:\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_{3N}\\}\\begin{bmatrix}{M_i}^{-1} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{P_{3N}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_{3N}\\}\\begin{bmatrix}{k_{ij}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{\\Delta R_{3N}\\}^T$\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_i(\\sqrt{M_i})^{-1}\\}\\{P_i(\\sqrt{M_i})^{-1}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}\\underbrace{\\begin{bmatrix}{k_{ij}(\\sqrt{M_iM_j})^{-1}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}}_{\\text{Hessian matrix}}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}^T$\n", + "\n", + "In the basis basis states of the Hessian matrix, the above equation can be written:\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{\\pi_i\\}\\{\\pi_i\\}^T + \n", + "\\frac{1}{2}\\{\\delta\\rho_i\\}\\begin{bmatrix}{\\omega_i} &&\\\\ &\\ddots& \\\\ &&\\\\ \\end{bmatrix}\\{\\delta\\rho_i\\}^T$\n", + "\n", + "\n", + "where ${\\delta\\rho_i},{\\pi_i}$ are the mass normalized position and momentum vectors. The above equation corresponds to a set of **uncoupled harmonic oscillators**:\n", + "\n", + "$\\boxed{H = V_0 + \\frac{1}{2}\\sum_{\\alpha} \\Big( \\frac{\\pi_{\\alpha}^2}{2} + \\frac{\\omega_{\\alpha}2}{2}\\rho_{\\alpha}^2 \\Big)}$\n", + "\n", + "The **molden** file contains the eigenvalues and eigenvectors of the Hessian matrix. The eigenvectros corresponds to the atomic displacements and the eigenvalues are the vibrational frequencies. Your task is to devise a method to display the vibrational modes, making use of the *vibr_displacements* and *atoms*(ase.Atoms object) returned by the function *read_molden*. \n", + "\n", + "For the purpose, complete the skeleton function *get_trajectory*, which is initialized in a cell below, and make use of the ase.Atoms class, which is initialized with a list of atomic elements and their respective coordinates. \n", + "\n", + "**Hint**: Write the equation of motion (Lagrangian) for the equation above and find the time evolution of the atoms for a given normal mode." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Task 2\n", + "- Compare the vibrational frequencies of methanol with experiments (see paper) and the one of benzene with literature on the internet.\n", + "- Which kind of modes will correspond to stretching of CH and CC bonds?\n", + "- Try to animate some frequencies, and report the kind of mode corresponding to all peaks.\n", + "- In the methanol case, you can compare the result you obtained with the one with better basis set and convergence. \n", + "- Examine the differences between the file vib.c6h6.inp and the vib.c6h6.ref, and the difference in spectra. Discuss." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Funcitons:\n", + "\n", + "**read_molden(file):**\n", + "\n", + " input: \n", + " file - molden filename\n", + " return:\n", + " atoms - ase.Atom object\n", + " frequency - vibrational frequencies\n", + " vibr_displacements - vibrational atomic displacements in Angstrom \n", + " \n", + "**get_trajectory(mode):**\n", + "\n", + " input:\n", + " mode - mode number\n", + " return:\n", + " trajectory - trajectory of atomic displacements for specified mode " + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "def read_molden(file):\n", + " \n", + " with open(file) as f:\n", + " data = f.readlines()\n", + "\n", + " freq = []\n", + " info_atoms = [] # element, x, y, z\n", + " vibr_displacements = [] # [vibration_nr][coord]\n", + "\n", + " inten = []\n", + "\n", + "\n", + " section = ''\n", + " b2A=0.52917721067\n", + " # Parse the datafile\n", + " for line in data:\n", + " line = line.strip()\n", + "\n", + " # Are we entering into a new section?\n", + " if line[0] == '[':\n", + " section = line.strip('[]').lower()\n", + " continue\n", + "\n", + " if section == 'freq':\n", + " freq.append(float(line))\n", + "\n", + " if section == 'fr-coord':\n", + " el, x, y, z = line.split()\n", + " info_atoms.append([el, float(x)*b2A, float(y)*b2A, float(z)*b2A])\n", + "\n", + " if section == 'fr-norm-coord':\n", + " if line.startswith('vibration'):\n", + " vibr_displacements.append([])\n", + " continue\n", + " coords = [float(x) for x in line.split()]\n", + " vibr_displacements[-1].append(coords)\n", + "\n", + " if section == 'int':\n", + " inten.append(float(line))\n", + "\n", + " vibr_displacements = np.asanyarray(vibr_displacements)\n", + " info_atoms = np.asanyarray(info_atoms)\n", + " atoms = Atoms(info_atoms[:,0], info_atoms[:,1:4])\n", + "\n", + " return atoms, freq, vibr_displacements" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "def get_trajectory(mode):\n", + " '''\n", + " TODO: Solve the equation of motion and complete the missing ___ \n", + " '''\n", + " trajectory = []\n", + " for time in time_arr:\n", + " vibr_atoms = Atoms(a.get_chemical_symbols(), a.positions+'''___''')\n", + " trajectory.append(vibr_atoms)\n", + " return trajectory" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Read molden file " + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "file = \"./C6H6-VIBRATIONS-1.ref.mol\"\n", + "a, freq, vibr_displacements = read_molden(file)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## View atoms at equilibrium" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "e2d2a73120ff458f8f0a89ad84291be5", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget()" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "nglview.show_ase(a)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Plot spectrum" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0.5, 0, 'Energy [cm$^{-1}$]')" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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+ "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.figure(figsize=(10,5))\n", + "plt.vlines(freq,np.zeros(len(freq)),np.ones(len(freq)))\n", + "plt.hlines(0,*plt.xlim())\n", + "plt.xlabel('Energy [cm$^{-1}$]',fontsize=12)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Visualize vibrational mode" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "53ec27b096d64227a5bd6629d2c0f71f", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget(count=20)" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "d5b6f72fb8174a48b82cd0a04028708c", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "Tab(children=(Box(children=(Box(children=(Box(children=(Label(value='step'), IntSlider(value=1, min=-100)), la…" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "mode = 3\n", + "trajectory = get_trajectory(mode)\n", + "nglv = nglview.show_asetraj(trajectory, gui=True)\n", + "nglv" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.1" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/Exercises/Exercise-8/Exercise-8.pdf b/Exercises/Exercise-8/Exercise-8.pdf new file mode 100644 index 0000000000000000000000000000000000000000..cf9936c65ff91af59d4290d21f49ed8bb537447a Binary files /dev/null and b/Exercises/Exercise-8/Exercise-8.pdf differ diff --git a/Exercises/Exercise-8/GTH_POTENTIALS b/Exercises/Exercise-8/GTH_POTENTIALS new file mode 100755 index 0000000000000000000000000000000000000000..0126efc8265758853a133f876eb1c1ad5c61109e --- /dev/null +++ b/Exercises/Exercise-8/GTH_POTENTIALS @@ -0,0 +1,3232 @@ +################################################################################ +# +# Potential data base file for CP2K (Quickstep) +# +# History: - Creation (12.12.1999, Matthias Krack) +# - Electronic configurations added (11.05.2000,MK) +# - GTH-PP for first-row transition metal added (18.03.2003,MK) +# - Automatic update (16.12.2003,MK) +# - Last update (14.03.11,MK) +# +################################################################################ +# +# Pseudopotentials of Goedecker, Teter and Hutter (GTH) +# ----------------------------------------------------- +# +# Literature: - S. Goedecker, M. Teter, and J. Hutter, +# Phys. Rev. B 54, 1703 (1996) +# - C. Hartwigsen, S. Goedecker, and J. Hutter, +# Phys. Rev. B 58, 3641 (1998) +# - M. Krack, +# Theor. Chem. Acc. 114, 145 (2005) +# +# GTH-potential format: +# +# Element symbol Name of the potential Alias names +# n_elec(s) n_elec(p) n_elec(d) ... +# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) +# nprj +# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) +# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) +# . . . +# . . . +# . . . +# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), +# i=1,nprj_ppnl(nprj)) +# +# n_elec : Number of electrons for each angular momentum quantum number +# (electronic configuration -> s p d ...) +# r_loc : Radius for the local part defined by the Gaussian function +# exponent alpha_erf +# nexp_ppl : Number of the local pseudopotential functions +# cexp_ppl : Coefficients of the local pseudopotential functions +# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) +# r : Radius of the non-local part for angular momentum quantum number l +# defined by the Gaussian function exponents alpha_prj_ppnl +# nprj_ppnl: Number of the non-local projectors for the angular momentum +# quantum number l +# hprj_ppnl: Coefficients of the non-local projector functions +# +################################################################################ +# +# BLYP functional +# +################################################################################ +# +H GTH-BLYP-q1 + 1 + 0.20000000 2 -4.19596147 0.73049821 + 0 +# +He GTH-BLYP-q2 + 2 + 0.20000000 2 -9.14737128 1.71197792 + 0 +# +Li GTH-BLYP-q3 + 3 + 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 + 0 +# +Be GTH-BLYP-q4 + 4 + 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 + 0 +# +B GTH-BLYP-q3 + 2 1 + 0.42407181 2 -6.10890761 0.98586957 + 2 + 0.37086003 1 6.34339578 + 0.34936716 0 +# +C GTH-BLYP-q4 + 2 2 + 0.33806609 2 -9.13626871 1.42925956 + 2 + 0.30232223 1 9.66551228 + 0.28637912 0 +# +N GTH-BLYP-q5 + 2 3 + 0.28287094 2 -12.73646720 1.95107926 + 2 + 0.25523449 1 13.67893172 + 0.24313253 0 +# +O GTH-BLYP-q6 + 2 4 + 0.24342026 2 -16.99189235 2.56614206 + 2 + 0.22083140 1 18.38885102 + 0.21720070 0 +# +F GTH-BLYP-q7 + 2 5 + 0.21384014 2 -21.90241518 3.27597572 + 2 + 0.19459028 1 23.79658295 + 0.18786326 0 +# +Ne GTH-BLYP-q8 + 2 6 + 0.19000000 2 -28.61959769 4.15549516 + 2 + 0.17823784 2 27.95784886 0.83365601 + -1.07624528 + 0.15276372 1 0.33116999 +# +Na GTH-BLYP-q9 + 3 6 + 0.23396502 2 -2.68948346 -0.50947770 + 2 + 0.14977690 1 32.85715860 + 0.12319901 1 -13.99900802 +# +Mg GTH-BLYP-q10 + 4 6 + 0.20098403 2 -19.33029317 2.86005812 + 2 + 0.14107967 1 40.67473040 + 0.10456134 1 -10.73617094 +# +Mg GTH-BLYP-q2 + 2 + 0.61697665 1 -3.24611921 + 2 + 0.60092845 2 3.64729616 -0.76401307 + 0.98633664 + 0.70217751 1 0.94952736 +# +Al GTH-BLYP-q3 + 2 1 + 0.45000000 1 -7.66683204 + 2 + 0.49773601 2 6.46303151 -1.58386957 + 2.04476682 + 0.56545785 1 1.81826715 +# +Si GTH-BLYP-q4 + 2 2 + 0.44000000 1 -6.25958674 + 2 + 0.44465247 2 8.31460936 -2.33277947 + 3.01160535 + 0.50279207 1 2.33241791 +# +P GTH-BLYP-q5 + 2 3 + 0.43000000 1 -5.92953335 + 2 + 0.40286945 2 10.41483915 -3.13168757 + 4.04299126 + 0.45245811 1 2.95358263 +# +S GTH-BLYP-q6 + 2 4 + 0.42000000 1 -5.98880045 + 2 + 0.36973266 2 12.55648450 -3.91290459 + 5.05153810 + 0.41287571 1 3.58772114 +# +Cl GTH-BLYP-q7 + 2 5 + 0.41000000 1 -6.35705212 + 2 + 0.34311864 2 14.68134781 -4.64034312 + 5.99065720 + 0.38113517 1 4.22292428 +# +Ar GTH-BLYP-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.32154985 2 16.80099893 -5.32871056 + 6.87933576 + 0.35544413 1 4.87719604 +# +K GTH-BLYP-q9 + 3 6 + 0.40000000 2 -2.88013377 -1.21143500 + 2 + 0.30634684 2 17.51002284 -5.61037883 + 7.24296793 + 0.32105825 2 6.90321066 -2.19925814 + 2.60219733 +# +Ca GTH-BLYP-q10 + 4 6 + 0.39000000 2 -4.03561119 -1.61257448 + 3 + 0.28936507 2 20.42566030 -7.23674813 + 9.34260166 + 0.31177925 2 7.53169389 -2.08537690 + 2.46745122 + 0.69141876 1 0.05522276 +# +Sc GTH-BLYP-q11 + 4 6 1 + 0.37687548 2 9.84009747 -1.16586015 + 3 + 0.35998897 2 3.30610316 2.54796421 + -3.28940766 + 0.22099375 2 -0.43488219 6.46425824 + -7.64861350 + 0.23338021 1 -10.13403863 +# +Ti GTH-BLYP-q12 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087502 + -10.49616087 + 0.24331694 1 -9.40665268 +# +V GTH-BLYP-q13 + 4 6 3 + 0.37500000 2 7.09567441 -0.32225919 + 3 + 0.32984260 2 1.99203993 4.73916314 + -6.11823331 + 0.24621323 2 -5.54974480 8.76420181 + -10.36994343 + 0.24115328 1 -9.44436162 +# +Cr GTH-BLYP-q14 + 3 6 5 + 0.37000000 2 5.81498098 -0.67571792 + 3 + 0.31671447 2 2.60698311 5.06715750 + -6.54167220 + 0.23961307 2 -4.66668172 7.57290229 + -8.96037883 + 0.22092939 1 -11.18989241 +# +Mn GTH-BLYP-q15 + 4 6 5 + 0.36500000 2 6.17870291 -0.44450988 + 3 + 0.29784355 2 1.69433567 6.39053422 + -8.25014420 + 0.24582549 2 -6.53742440 7.84591162 + -9.28340782 + 0.22244655 1 -11.66961579 +# +Fe GTH-BLYP-q16 + 4 6 6 + 0.36000000 2 7.01102510 -0.22274667 + 3 + 0.27620533 2 0.61149598 7.99235733 + -10.31808895 + 0.24713005 2 -8.71055592 8.68416924 + -10.27524761 + 0.22353398 1 -12.41150401 +# +Co GTH-BLYP-q17 + 4 6 7 + 0.35500000 2 3.43297847 0.61491331 + 3 + 0.27555403 2 0.19362864 9.18128009 + -11.85298162 + 0.24312795 2 -8.92204873 9.23263048 + -10.92419570 + 0.22362456 1 -11.75878279 +# +Ni GTH-BLYP-q18 + 4 6 8 + 0.35000000 2 4.07602942 0.23312841 + 3 + 0.25714683 2 0.09878517 10.14864210 + -13.10184061 + 0.24975271 2 -8.34861501 7.26677120 + -8.59815964 + 0.21247761 1 -13.67293293 +# +Cu GTH-BLYP-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.43078178 3 10.29852604 -6.05837033 1.70054574 + 10.58726032 -4.39079021 + 3.48508169 + 0.55080544 2 2.74458701 -0.86295510 + 1.02106225 + 0.26558610 1 -12.66158247 +# +Zn GTH-BLYP-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.39855016 3 11.95945993 -8.66522085 2.80807710 + 15.75408976 -7.25042390 + 5.75484556 + 0.54556247 2 2.51050004 -0.44032483 + 0.52099937 + 0.25168465 1 -14.32309848 +# +Ga GTH-BLYP-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.39467346 3 12.48450375 -7.17987436 1.92607131 + 12.40193316 -4.97309473 + 3.94727157 + 0.58027448 2 1.59145844 0.32153951 + -0.38045068 + 0.23867979 1 -16.11979876 +# +Ge GTH-BLYP-q4 + 2 2 + 0.54000000 0 + 3 + 0.42737427 3 7.55651469 -0.07090242 -1.72596317 + -2.71574467 4.45641774 + -3.53717192 + 0.57489897 2 0.80056266 0.71307408 + -0.84372063 + 0.78547258 1 0.21870790 +# +As GTH-BLYP-q5 + 2 3 + 0.52000000 0 + 3 + 0.45698284 3 5.57976394 0.11777254 -0.99243898 + -1.76624582 2.56246643 + -2.03389468 + 0.55494716 2 1.00097684 0.68325082 + -0.80843328 + 0.68498074 1 0.34818137 +# +Se GTH-BLYP-q6 + 2 4 + 0.51000000 0 + 3 + 0.43367514 3 6.43369922 -0.22063995 -1.17545323 + -1.62702987 3.03500718 + -2.40896227 + 0.47248310 2 2.23970327 0.40191857 + -0.47555647 + 0.60911821 1 0.49494679 +# +Br GTH-BLYP-q7 + 2 5 + 0.50000000 0 + 3 + 0.43612268 3 6.23128313 0.21889262 -1.12467641 + -2.11187548 2.90390201 + -2.30490077 + 0.45379296 2 2.46574310 0.49636818 + -0.58731075 + 0.53315603 1 0.74724056 +# +Kr GTH-BLYP-q8 + 2 6 + 0.50000000 0 + 3 + 0.42362066 3 6.37382917 0.49858632 -1.41991709 + -2.95316749 3.66621015 + -2.90996409 + 0.43391338 2 2.63230352 0.64517712 + -0.76338386 + 0.51315369 1 0.70954468 +# +Sr GTH-BLYP-q10 + 4 6 + 0.48000000 2 6.75494554 -1.12140847 + 3 + 0.27574829 2 20.90591056 -7.66251431 + 9.89226343 + 0.27951874 2 11.83709620 -11.14034857 + 13.18143819 + 0.53145306 1 0.32212393 +# +Y GTH-BLYP-q11 + 4 6 1 + 0.47500000 2 12.12173196 -2.23590662 + 3 + 0.24768420 2 22.15257967 -7.66355161 + 9.89360259 + 0.29467778 2 5.85308697 -5.77308732 + 6.83080904 + 0.45213814 2 1.12663777 -1.27929123 + 1.45057990 +# +Zr GTH-BLYP-q12 + 4 6 2 + 0.47000000 2 7.68287419 -1.83482397 + 3 + 0.26098833 2 22.58608773 -8.39346102 + 10.83591158 + 0.28950143 2 8.50003567 -5.29014738 + 6.25938680 + 0.57680903 2 0.04082300 0.26426022 + -0.29964293 +# +Ru GTH-BLYP-q16 + 3 6 7 + 0.43000000 2 26.85974124 -5.05749455 + 3 + 0.33894617 2 -0.50446833 3.70095133 + -4.77790762 + 0.42823486 2 0.15024145 -1.32523126 + 1.56803477 + 0.43752832 2 1.52972881 -2.96335285 + 3.36012630 +# +Rh GTH-BLYP-q17 + 3 6 8 + 0.42000000 2 27.21859006 -5.26666561 + 3 + 0.33775970 2 -0.37805742 3.85156484 + -4.97234883 + 0.40476998 2 -0.26519119 -0.79135076 + 0.93633885 + 0.43219447 2 1.68856873 -3.13689837 + 3.55690842 +# +Pd GTH-BLYP-q18 + 2 6 10 + 0.41000000 2 26.65379780 -4.86862194 + 3 + 0.33643267 2 -0.66218232 4.36901475 + -5.64037379 + 0.41121734 2 -0.16335747 -0.94666822 + 1.12011294 + 0.44038158 2 1.64374463 -3.09751466 + 3.51225149 +# +Ag GTH-BLYP-q11 + 1 0 10 + 0.57000000 1 0.27329871 + 3 + 0.53113691 3 9.45447859 -4.73986410 0.59512748 + 7.08711317 -1.53661256 + 1.21964841 + 0.62572123 2 3.90619533 -1.71774975 + 2.03246891 + 0.40832785 2 -2.77610164 -0.36178338 + 0.41022380 +# +Te GTH-BLYP-q6 + 2 4 + 0.57500000 1 8.54112001 + 3 + 0.57657850 3 1.45132840 0.97095302 -0.49085149 + -2.05186498 1.26737311 + -1.00594622 + 0.60434855 2 0.70106128 0.40189978 + -0.47553423 + 0.79625711 1 0.38178821 +# +I GTH-BLYP-q7 + 2 5 + 0.56000000 1 13.73638610 + 3 + 0.58939001 3 0.21393489 0.88456526 -0.02067022 + -1.17558896 0.05337028 + -0.04236135 + 0.54232717 2 0.28721066 0.46932671 + -0.55531485 + 0.77040507 1 0.30709615 +# +Ba GTH-BLYP-q10 + 4 6 + 0.54000000 2 24.53545105 -2.47807384 + 4 + 0.48569784 2 0.09387924 1.15171729 + -1.48686063 + 0.39622579 2 0.84537359 -1.74106987 + 2.06006165 + 0.66014281 1 0.42755776 + 0.30049122 1 -19.65179380 +# +Ba GTH-BLYP-q2 + 2 + 1.20000000 0 + 3 + 1.03638675 3 1.42164527 -0.44534139 -0.07451309 + 0.45373771 0.19239197 + -0.15270639 + 1.25440147 2 0.73041014 -0.29211206 + 0.34563165 + 0.87881774 1 -0.85472852 +# +W GTH-BLYP-q14 + 4 6 4 + 0.54000000 2 6.68380890 -0.31709158 + 3 + 0.39238521 3 -1.92936041 4.30955402 2.23540296 + -1.92772713 -5.77178561 + 4.58121281 + 0.39242369 2 -5.22265341 6.11414396 + -7.23435270 + 0.37281208 2 -6.46250589 7.70934709 + -8.74157793 +# +Au GTH-BLYP-q11 + 1 0 10 + 0.59000000 1 10.81589381 + 3 + 0.52572747 2 6.71867015 -2.66620610 + 3.44205728 + 0.60526597 2 4.32132354 -4.09465015 + 4.84485539 + 0.43903160 2 -7.45153985 3.06802476 + -3.47881309 +# +################################################################################ +# +# BP functional +# +################################################################################ +# +H GTH-BP-q1 + 1 + 0.20000000 2 -4.18576872 0.72693955 + 0 +# +He GTH-BP-q2 + 2 + 0.20000000 2 -9.13007508 1.70547521 + 0 +# +Li GTH-BP-q3 + 3 + 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 + 0 +# +Be GTH-BP-q4 + 4 + 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 + 0 +# +B GTH-BP-q3 + 2 1 + 0.41689069 2 -5.92229378 0.92456157 + 2 + 0.37107711 1 6.29599634 + 0.35853552 0 +# +C GTH-BP-q4 + 2 2 + 0.33679692 2 -8.86848685 1.35447596 + 2 + 0.30241022 1 9.62271161 + 0.28961690 0 +# +N GTH-BP-q5 + 2 3 + 0.28309178 2 -12.45088915 1.87519554 + 2 + 0.25528977 1 13.63656889 + 0.24443710 0 +# +O GTH-BP-q6 + 2 4 + 0.24401839 2 -16.70590802 2.49292672 + 2 + 0.22086487 1 18.34759371 + 0.21290362 0 +# +F GTH-BP-q7 + 2 5 + 0.21448854 2 -21.61832219 3.20543202 + 2 + 0.19461036 1 23.75712327 + 0.18640875 0 +# +Ne GTH-BP-q8 + 2 6 + 0.19000000 2 -27.05603079 4.33563519 + 2 + 0.17609718 2 28.15075707 0.83365601 + -1.07624528 + 0.19349680 1 -0.24066336 +# +Na GTH-BP-q1 + 1 + 0.75473588 1 -2.13985326 + 2 + 0.72207334 2 2.08932802 -0.33891173 + 0.43753317 + 0.87531990 1 0.49722485 +# +Na GTH-BP-q9 + 3 6 + 0.21033221 2 1.69258850 0.50357981 + 2 + 0.13173054 1 40.12933608 + 0.14067337 1 -12.69190352 +# +Mg GTH-BP-q10 + 4 6 + 0.20344528 2 -19.14863290 2.82311627 + 2 + 0.14101308 1 40.61528144 + 0.10485644 1 -10.81236006 +# +Al GTH-BP-q3 + 2 1 + 0.45000000 1 -7.51792352 + 2 + 0.48626591 2 6.97775636 -1.91568248 + 2.47313545 + 0.56192765 1 1.85584177 +# +Si GTH-BP-q4 + 2 2 + 0.44000000 1 -6.31784112 + 2 + 0.43603553 2 8.90462481 -2.69406309 + 3.47802049 + 0.49841919 1 2.41937486 +# +P GTH-BP-q5 + 2 3 + 0.43000000 1 -5.89229627 + 2 + 0.39681575 2 10.93288778 -3.45803253 + 4.46430080 + 0.44912129 1 3.03004831 +# +S GTH-BP-q6 + 2 4 + 0.42000000 1 -6.03304243 + 2 + 0.36545997 2 13.05126503 -4.21706733 + 5.44421051 + 0.41024550 1 3.67822896 +# +Cl GTH-BP-q7 + 2 5 + 0.41000000 1 -6.39460178 + 2 + 0.34001772 2 15.11347341 -4.90811514 + 6.33634940 + 0.37914105 1 4.30633607 +# +Ar GTH-BP-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31922565 2 17.15805529 -5.55332249 + 7.16930851 + 0.35391145 1 4.94347383 +# +K GTH-BP-q9 + 3 6 + 0.40000000 2 -3.20803677 -1.13958016 + 2 + 0.30531669 2 17.82113209 -5.62459155 + 7.26131647 + 0.31728644 2 7.27073764 -2.45836276 + 2.90877405 +# +Ca GTH-BP-q10 + 4 6 + 0.39000000 2 -5.15066460 -1.27635919 + 3 + 0.29180561 2 20.37501847 -6.39225402 + 8.25236446 + 0.30585091 2 8.08679088 -2.35194765 + 2.78286199 + 0.69084590 1 0.05057463 +# +Sc GTH-BP-q11 + 4 6 1 + 0.38500000 2 8.15113811 -0.54578786 + 3 + 0.36408582 2 2.63374349 3.01189542 + -3.88834027 + 0.24337293 2 -2.59643301 7.97785436 + -9.43952457 + 0.25316272 1 -8.16168667 +# +Ti GTH-BP-q12 + 4 6 2 + 0.38000000 2 8.75240544 -0.72051287 + 3 + 0.33725619 2 2.57793688 3.67192953 + -4.74044064 + 0.24244686 2 -4.63571761 8.84700754 + -10.46792049 + 0.24327738 1 -9.40815808 +# +V GTH-BP-q13 + 4 6 3 + 0.37500000 2 7.15179161 -0.34356487 + 3 + 0.32978741 2 1.96706044 4.72624160 + -6.10155167 + 0.24617385 2 -5.58236403 8.79691014 + -10.40864444 + 0.24115908 1 -9.44742960 +# +Cr GTH-BP-q14 + 3 6 5 + 0.37000000 2 5.65864275 -0.68098927 + 3 + 0.31450745 2 2.82535174 5.00194988 + -6.45748952 + 0.24079099 2 -4.43722064 7.25268232 + -8.58148945 + 0.22035720 1 -11.18549799 +# +Mn GTH-BP-q15 + 4 6 5 + 0.36500000 2 6.08697327 -0.45767880 + 3 + 0.29664936 2 1.82641604 6.37301365 + -8.22752524 + 0.24691092 2 -6.51555304 7.91051030 + -9.35984202 + 0.22235797 1 -11.61828411 +# +Fe GTH-BP-q16 + 4 6 6 + 0.36000000 2 6.76627078 -0.22960467 + 3 + 0.27801949 2 0.64092335 7.90310889 + -10.20286971 + 0.25211093 2 -7.91342590 7.66613465 + -9.07069285 + 0.22286543 1 -12.38774903 +# +Co GTH-BP-q17 + 4 6 7 + 0.35500000 2 3.11870813 0.60978675 + 3 + 0.27344715 2 0.60869990 9.05959793 + -11.69589063 + 0.24486485 2 -8.73194160 9.19441838 + -10.87898254 + 0.22321373 1 -11.65940289 +# +Ni GTH-BP-q18 + 4 6 8 + 0.35000000 2 1.98092026 0.67873534 + 3 + 0.26151729 2 0.64051423 9.97129765 + -12.87288991 + 0.22299669 2 -11.03584887 12.32415881 + -14.58214136 + 0.21531615 1 -12.60737765 +# +Cu GTH-BP-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.42826021 3 9.92997278 -6.73378071 2.06123370 + 12.04587038 -5.32208253 + 4.22427205 + 0.56179993 2 2.52706517 -0.76026621 + 0.89955911 + 0.26481830 1 -12.79028986 +# +Zn GTH-BP-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.39853504 3 11.71430184 -8.95271466 3.10389577 + 16.60639177 -8.01422441 + 6.36109342 + 0.54277993 2 2.59454952 -0.56410898 + 0.66746275 + 0.25119891 1 -14.42369639 +# +Ga GTH-BP-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.39614555 3 12.22933993 -7.15254431 2.02087227 + 12.52084398 -5.21786976 + 4.14155572 + 0.57682875 2 1.65710194 0.27257669 + -0.32251709 + 0.23837295 1 -16.19719645 +# +Ge GTH-BP-q4 + 2 2 + 0.54000000 0 + 3 + 0.42652691 3 7.46008807 -0.10148543 -1.79977798 + -2.79632198 4.64700676 + -3.68844727 + 0.57081829 2 0.83232240 0.67204801 + -0.79517793 + 0.80229340 1 0.20140599 +# +As GTH-BP-q5 + 2 3 + 0.52000000 0 + 3 + 0.45615688 3 5.51837021 0.17312741 -1.14220882 + -2.08130930 2.94917048 + -2.34083150 + 0.55642685 2 0.96871581 0.69251828 + -0.81939868 + 0.70085191 1 0.31310326 +# +Se GTH-BP-q6 + 2 4 + 0.51000000 0 + 3 + 0.43378134 3 6.42760223 -0.11666018 -1.25092543 + -1.88402272 3.22987558 + -2.56363426 + 0.47287696 2 2.19350862 0.46354749 + -0.54847679 + 0.61779280 1 0.45787624 +# +Br GTH-BP-q7 + 2 5 + 0.50000000 0 + 3 + 0.43844329 3 6.02809057 0.36950836 -1.26583607 + -2.53591576 3.26837467 + -2.59419197 + 0.45265302 2 2.45444938 0.55326441 + -0.65463128 + 0.57270080 1 0.53453193 +# +Kr GTH-BP-q8 + 2 6 + 0.50000000 0 + 3 + 0.42201160 3 6.43640090 0.55484448 -1.49019203 + -3.14009866 3.84765927 + -3.05398486 + 0.43381353 2 2.58759250 0.72129118 + -0.85344324 + 0.54760510 1 0.52878835 +# +Zr GTH-BP-q12 + 4 6 2 + 0.47000000 2 7.71710396 -1.87349588 + 3 + 0.26012850 2 23.33316266 -8.48756302 + 10.95739674 + 0.28909449 2 8.57471103 -5.33803887 + 6.31605277 + 0.57923104 2 0.03180631 0.27415481 + -0.31086233 +# +Ru GTH-BP-q16 + 3 6 7 + 0.43000000 2 14.95348689 -0.02426473 + 3 + 0.35723814 2 -1.36117090 5.92761103 + -7.65251293 + 0.36153743 2 -4.67111662 4.55280704 + -5.38695393 + 0.47093469 2 0.51873585 -2.29176040 + 2.59861204 +# +Te GTH-BP-q6 + 2 4 + 0.57500000 1 8.45045608 + 3 + 0.57841719 3 1.43632249 1.01620377 -0.52198665 + -2.16092478 1.34776374 + -1.06975431 + 0.60416533 2 0.67900355 0.42745229 + -0.50576837 + 0.80633893 1 0.35636810 +# +Cs GTH-BP-q1 + 1 + 1.20000000 0 + 3 + 1.15311277 3 0.93256439 0.00814108 -0.14921814 + -0.25321342 0.38527959 + -0.30580619 + 1.29745832 2 0.63229903 -0.43114835 + 0.51014161 + 1.01147944 1 -0.69777439 +# +Cs GTH-BP-q9 + 3 6 + 0.54000000 2 33.18925821 -2.80669630 + 4 + 0.44888547 2 -3.15382781 3.31288554 + -4.27691685 + 0.36087547 2 -5.24766705 3.25354824 + -3.84965020 + 0.76171895 1 0.18517971 + 0.33862935 1 -16.82118432 +# +################################################################################ +# +# HCTH120 functional +# +################################################################################ +# +H GTH-HCTH120-q1 + 1 + 0.20000000 2 -4.17956174 0.72571934 + 0 +# +C GTH-HCTH120-q4 + 2 2 + 0.33476327 2 -8.73799634 1.35592059 + 2 + 0.30224259 1 9.60562026 + 0.29150776 0 +# +N GTH-HCTH120-q5 + 2 3 + 0.28289705 2 -12.19488993 1.83989918 + 2 + 0.25526540 1 13.60420273 + 0.24618482 0 +# +O GTH-HCTH120-q6 + 2 4 + 0.24476117 2 -16.35853832 2.42680904 + 2 + 0.22092765 1 18.29885210 + 0.21259318 0 +# +F GTH-HCTH120-q7 + 2 5 + 0.21555878 2 -21.21402136 3.11524496 + 2 + 0.19472662 1 23.68789289 + 0.18667491 0 +# +P GTH-HCTH120-q5 + 2 3 + 0.43000000 1 -5.55967117 + 2 + 0.39982658 2 10.60103244 -3.26897992 + 4.22023493 + 0.45131904 1 2.95015425 +# +Ar GTH-HCTH120-q8 + 2 6 + 0.40000000 1 -7.01660399 + 2 + 0.31726372 2 17.43470209 -5.68655497 + 7.34131090 + 0.35199759 1 4.99753699 +# +################################################################################ +# +# HCTH407 functional +# +################################################################################ +# +H GTH-HCTH407-q1 + 1 + 0.20000000 2 -4.17855435 0.72595112 + 0 +# +C GTH-HCTH407-q4 + 2 2 + 0.33895449 2 -8.64070432 1.35762517 + 2 + 0.30236220 1 9.59681173 + 0.29159277 0 +# +N GTH-HCTH407-q5 + 2 3 + 0.28580927 2 -12.16723704 1.85814414 + 2 + 0.25533910 1 13.60665370 + 0.24645801 0 +# +O GTH-HCTH407-q6 + 2 4 + 0.24634413 2 -16.39807931 2.45634724 + 2 + 0.22101140 1 18.29754812 + 0.21441275 0 +# +################################################################################ +# +# PADE functional +# 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+ 2 + 0.25660487 1 13.55224272 + 0.27013369 0 +# +O GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.24762086 2 -16.58031797 2.39570092 + 2 + 0.22178614 1 18.26691718 + 0.25682890 0 +# +F GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.21852465 2 -21.30736112 3.07286942 + 2 + 0.19556721 1 23.58494211 + 0.17426832 0 +# +Ne GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.19000000 2 -27.69285182 4.00590585 + 2 + 0.17948804 2 28.50609828 0.41682800 + -1.07624528 + 0.21491271 1 -0.00008991 +# +Na GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.88550938 1 -1.23886713 + 2 + 0.66110390 2 1.84727135 -0.22540903 + 0.58200362 + 0.85711928 1 0.47113258 +# +Na GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.24631780 2 -7.54559253 1.12599671 + 2 + 0.14125125 1 36.55698653 + 0.13966840 1 -10.39208332 +# +Mg GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.21094954 2 -19.41900751 2.87133099 + 2 + 0.14154696 1 40.31662629 + 0.10546902 1 -10.89111329 +# +Mg GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.65181169 1 -2.86429746 + 2 + 0.55647814 2 2.97095712 -0.51508390 + 1.32994091 + 0.67756881 1 1.04988101 +# +Al GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.45000000 1 -8.49135116 + 2 + 0.46010427 2 5.08833953 -1.03784325 + 2.67969975 + 0.53674439 1 2.19343827 +# +Si GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.44000000 1 -7.33610297 + 2 + 0.42273813 2 5.90692831 -1.26189397 + 3.25819622 + 0.48427842 1 2.72701346 +# +P GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.43000000 1 -6.65421981 + 2 + 0.38980284 2 6.84213556 -1.49369090 + 3.85669332 + 0.44079585 1 3.28260592 +# +S GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.42000000 1 -6.55449184 + 2 + 0.36175665 2 7.90530250 -1.73188130 + 4.47169830 + 0.40528502 1 3.86657900 +# +Cl GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.41000000 1 -6.86475431 + 2 + 0.33820832 2 9.06223968 -1.96193036 + 5.06568240 + 0.37613709 1 4.46587640 +# +Ar GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31738081 2 10.24948699 -2.16984522 + 5.60251627 + 0.35161921 1 4.97880101 +# +K GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.95000000 0 + 3 + 0.95536395 3 0.91461200 -0.11136800 -0.07324712 + 0.28755094 0.18912326 + -0.30022386 + 1.08641063 2 0.31546177 -0.02881726 + 0.06819410 + 0.72060608 1 -1.52951361 +# +K GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.40000000 2 -4.98934751 -0.75604821 + 2 + 0.29482550 2 11.23870466 -2.73733893 + 7.06777871 + 0.32235865 2 5.25670239 -0.39677748 + 0.93894690 +# +Ca GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.39000000 2 -4.92814602 -1.23285409 + 3 + 0.28190948 2 12.35233956 -2.96571964 + 7.65745518 + 0.31034528 2 5.72242348 -0.39028860 + 0.92359141 + 0.90433011 1 0.01680633 +# +Ca GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.80000000 0 + 3 + 0.66973721 3 1.64501442 -0.59004546 0.07221571 + 1.52349082 -0.18646017 + 0.29599634 + 0.94647402 2 0.58547893 -0.05338365 + 0.12632878 + 0.52654998 1 -3.03232095 +# +Sc GTH-PADE-q11 GTH-LDA-q11 + 4 6 1 + 0.38500000 2 7.42503638 -0.48985155 + 3 + 0.35970653 2 6.11958455 0.99282105 + -2.56345293 + 0.24323416 2 6.37661838 2.54239924 + -6.01641469 + 0.25294463 1 -8.02089177 +# +Sc GTH-PADE-q3 GTH-LDA-q3 + 2 0 1 + 0.75000000 0 + 3 + 0.59707941 3 1.83576833 -0.67169514 0.34607449 + 1.73430939 -0.89356049 + 1.41848330 + 0.84799438 2 0.78412669 -0.10426371 + 0.24673297 + 0.45465318 1 -3.85924078 +# +Ti GTH-PADE-q12 GTH-LDA-q12 + 4 6 2 + 0.38000000 2 7.54878947 -0.58837666 + 3 + 0.33423466 2 6.92573970 1.21689330 + -3.14200499 + 0.24241582 2 5.07908650 2.65559321 + -6.28428053 + 0.24294750 1 -9.12589591 +# +Ti GTH-PADE-q4 GTH-LDA-q4 + 2 0 2 + 0.72000000 0 + 3 + 0.52841076 3 1.86661330 -0.55779994 0.89250253 + 1.44023325 -2.30443161 + 3.65817177 + 0.79114554 2 0.96791577 -0.11016023 + 0.26068669 + 0.40871178 1 -4.82645635 +# +V GTH-PADE-q13 GTH-LDA-q13 + 4 6 3 + 0.37500000 2 4.94129058 -0.09644336 + 3 + 0.32665112 2 7.65939048 1.50745391 + -3.89222925 + 0.24640748 2 4.25623049 2.51062024 + -5.94121187 + 0.24079150 1 -8.82851757 +# +V GTH-PADE-q5 GTH-LDA-q5 + 2 0 3 + 0.69000000 0 + 3 + 0.51470421 3 2.20866978 -0.73461318 0.75055919 + 1.89676307 -1.93793550 + 3.07637723 + 0.74350381 2 1.11575121 -0.12113126 + 0.28664887 + 0.37488959 1 -5.84163317 +# +Cr GTH-PADE-q14 GTH-LDA-q14 + 3 6 5 + 0.37000000 2 5.11336166 -0.64681932 + 3 + 0.30601140 2 8.61783515 1.60252229 + -4.13769475 + 0.24108964 2 3.16158758 2.12679104 + -5.03290619 + 0.21957702 1 -11.15786828 +# +Cr GTH-PADE-q6 GTH-LDA-q6 + 1 0 5 + 0.66000000 0 + 3 + 0.49857767 3 2.40075556 -0.80261251 0.72025801 + 2.07233658 -1.85969818 + 2.95217934 + 0.71976824 2 1.14555658 -0.11757619 + 0.27823604 + 0.35434060 1 -6.61587832 +# +Mn GTH-PADE-q15 GTH-LDA-q15 + 4 6 5 + 0.36500000 2 6.74868332 -0.57656900 + 3 + 0.28075266 2 9.37953150 2.15929667 + -5.57528002 + 0.25453567 2 0.37117568 1.78710271 + -4.22905690 + 0.22142210 1 -12.11538453 +# +Mn GTH-PADE-q7 GTH-LDA-q7 + 2 0 5 + 0.64000000 0 + 3 + 0.48124608 3 2.79903057 -0.96286281 0.62594958 + 2.48610107 -1.61619487 + 2.56562982 + 0.66930432 2 1.36877564 -0.13385695 + 0.31676337 + 0.32776314 1 -7.99541784 +# +Fe GTH-PADE-q16 GTH-LDA-q16 + 4 6 6 + 0.36000000 2 5.39250667 -0.03006638 + 3 + 0.26926810 2 10.19372276 2.64717717 + -6.83498206 + 0.24768563 2 0.14561261 2.21217195 + -5.23495429 + 0.22302105 1 -12.02694100 +# +Fe GTH-PADE-q8 GTH-LDA-q8 + 2 0 6 + 0.61000000 0 + 3 + 0.45448200 3 3.01664046 -1.00040646 0.79478164 + 2.58303836 -2.05211737 + 3.25763534 + 0.63890282 2 1.49964199 -0.13812935 + 0.32687369 + 0.30873177 1 -9.14535371 +# +Co GTH-PADE-q17 GTH-LDA-q17 + 4 6 7 + 0.35500000 2 3.41839094 0.48207820 + 3 + 0.25914047 2 11.19522589 3.03867482 + -7.84582466 + 0.25142451 2 -0.55146375 1.96043558 + -4.63923731 + 0.22166454 1 -12.07535366 +# +Co GTH-PADE-q9 GTH-LDA-q9 + 2 0 7 + 0.58000000 0 + 3 + 0.44045735 3 3.33497825 -1.11276628 0.75413362 + 2.87315017 -1.94716465 + 3.09102805 + 0.61004847 2 1.63400481 -0.15047260 + 0.35608316 + 0.29166058 1 -10.35880017 +# +Ni GTH-PADE-q10 GTH-LDA-q10 + 2 0 8 + 0.56000000 0 + 3 + 0.42539870 3 3.61965071 -1.19635099 0.74622158 + 3.08896496 -1.92673583 + 3.05859831 + 0.58408076 2 1.74222007 -0.16325873 + 0.38634067 + 0.27811348 1 -11.60842823 +# +Ni GTH-PADE-q18 GTH-LDA-q18 + 4 6 8 + 0.35000000 2 3.61031072 0.44963832 + 3 + 0.24510489 2 12.16113071 3.51625420 + -9.07892931 + 0.23474136 2 -0.82062357 2.54774737 + -6.02907069 + 0.21494950 1 -13.39506212 +# +Cu GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.58000000 0 + 3 + 0.84328288 3 0.97578662 0.31838619 -0.03250652 + -0.82206962 0.08393147 + -0.13323707 + 1.08954266 2 0.02457986 0.10522210 + -0.24900093 + 1.29160225 1 -0.06529209 +# +Cu GTH-PADE-q11 GTH-LDA-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.42373431 3 3.88805001 -1.26901549 0.55872509 + 3.27658391 -1.44262198 + 2.29009139 + 0.57217697 2 1.75127242 -0.15844220 + 0.37494269 + 0.26614275 1 -12.67695749 +# +Zn GTH-PADE-q12 GTH-LDA-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.40086620 3 4.27870973 -1.40486350 0.69522313 + 3.62734196 -1.79505840 + 2.84956686 + 0.53961806 2 2.02388400 -0.18244417 + 0.43174171 + 0.25215059 1 -14.33836841 +# +Zn GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.57000000 0 + 3 + 0.64071219 3 2.08855724 0.08453570 -0.22965773 + -0.21827024 0.59297371 + -0.94131659 + 0.96760483 2 0.16354600 0.09596150 + -0.22708635 + 1.33035200 1 0.01048578 +# +Zn GTH-PADE-q20 GTH-LDA-q20 + 4 6 10 + 0.34000000 2 -0.62164886 1.27422289 + 3 + 0.23892824 2 0.30844368 12.35877752 + -15.95511318 + 0.23960139 2 -9.43744220 8.39596370 + -9.93423822 + 0.20656246 1 -14.03217427 +# +Ga GTH-PADE-q13 GTH-LDA-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.39530156 3 12.45703651 -7.08541671 1.84712738 + 12.15158654 -4.76926238 + 3.78548466 + 0.58085441 2 1.57898606 0.32869270 + -0.38891444 + 0.23908100 1 -16.13575103 +# +Ga GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.56000000 0 + 3 + 0.61079074 3 2.36932516 0.09644314 -0.13462450 + -0.24901512 0.34759896 + -0.55179624 + 0.70459583 2 0.74630529 0.21683799 + -0.51313234 + 0.98257967 1 0.07543656 +# +Ge GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.54000000 0 + 3 + 0.49374254 3 3.82689099 -0.42611775 -0.32795553 + 1.10023129 0.84677753 + -1.34421765 + 0.60106438 2 1.36251781 0.26511216 + -0.62736987 + 0.78836851 1 0.19120485 +# +As GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.52000000 0 + 3 + 0.45640025 3 4.56076106 -0.65545935 -0.33517391 + 1.69238876 0.86541531 + -1.37380421 + 0.55056168 2 1.81224664 0.27329186 + -0.64672658 + 0.68528272 1 0.31237276 +# +Se GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.51000000 0 + 3 + 0.43253108 3 5.14513084 -0.79473967 -0.33405137 + 2.05200900 0.86251693 + -1.36920317 + 0.47247252 2 2.85880607 0.24960384 + -0.59067050 + 0.61342013 1 0.43482888 +# +Br GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.50000000 0 + 3 + 0.42820734 3 5.39883713 -0.70499608 -0.32301656 + 1.82029205 0.83402517 + -1.32397392 + 0.45532308 2 3.10882269 0.26715405 + -0.63220188 + 0.55784727 1 0.55590294 +# +Kr GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.50000000 0 + 3 + 0.41075893 3 5.91119429 -0.76196004 -0.35573234 + 1.96737236 0.91849694 + -1.45806869 + 0.43025641 2 3.52435692 0.29208431 + -0.69119763 + 0.51712005 1 0.62922850 +# +Rb GTH-PADE-q1 GTH-LDA-q1 + 1 + 1.09620685 2 0.84733274 -0.74812032 + 3 + 0.95569909 3 0.88746022 -0.34976454 -0.00164684 + 0.90308815 0.00425212 + -0.00675003 + 1.15668058 2 0.46173448 -0.14203355 + 0.33611273 + 0.66432256 1 -1.36293829 +# +Rb GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.49000000 2 4.50415106 -0.74101810 + 3 + 0.28230077 2 9.53632920 -3.67415744 + 9.48663373 + 0.30188614 2 2.20959243 -2.31371511 + 5.47524928 + 0.51489528 1 0.44937574 +# +Sr GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.48000000 2 5.57145509 -1.07996304 + 3 + 0.27544056 2 9.99513531 -3.61608019 + 9.33667892 + 0.30224313 2 3.16912572 -1.71111259 + 4.04923144 + 0.50204544 1 0.43872821 +# +Sr GTH-PADE-q2 GTH-LDA-q2 + 2 + 1.01000000 2 0.68474888 -0.06212465 + 3 + 0.83756431 3 1.20039504 -0.35889978 -0.07706135 + 0.92667525 0.19897155 + -0.31585755 + 1.17417825 2 0.43998339 -0.00771915 + 0.01826685 + 0.74317548 1 -1.38699026 +# +Y GTH-PADE-q11 GTH-LDA-q11 + 4 6 1 + 0.47500000 2 6.89262113 -1.44841137 + 3 + 0.25929613 2 11.06849407 -4.05874563 + 10.47963616 + 0.28851147 2 3.01907548 -1.80967899 + 4.28248210 + 0.50364209 2 0.33991901 -0.00795600 + 0.01804251 +# +Y GTH-PADE-q3 GTH-LDA-q3 + 2 0 1 + 0.90000000 1 -0.34389132 + 3 + 0.78245699 3 1.52065466 -0.57489340 -0.04611453 + 1.48436836 0.11906721 + -0.18901334 + 0.94986375 2 0.78095000 -0.15582064 + 0.36873894 + 0.65385060 2 -1.25692979 0.03323415 + -0.07536797 +# +Zr GTH-PADE-q12 GTH-LDA-q12 + 4 6 2 + 0.47000000 2 6.34261837 -1.73217100 + 3 + 0.26250960 2 11.10177456 -3.71411720 + 9.58980939 + 0.28881376 2 3.44681955 -1.78708731 + 4.22902044 + 0.58825239 2 0.33463695 0.08621617 + -0.19551990 +# +Zr GTH-PADE-q4 GTH-LDA-q4 + 2 0 2 + 0.75000000 1 -0.78261098 + 3 + 0.64999821 3 1.73987747 -0.92494916 0.29407499 + 2.38820846 -0.75929835 + 1.20534876 + 0.87440769 2 1.01829381 -0.22321509 + 0.52822332 + 0.63066761 2 -1.17391057 -0.09356197 + 0.21217861 +# +Nb GTH-PADE-q13 GTH-LDA-q13 + 3 6 4 + 0.46000000 2 13.50539360 0.75243372 + 3 + 0.39370802 2 3.22202457 1.78131738 + -4.59934171 + 0.40362557 2 -0.82203677 0.94968536 + -2.24736575 + 0.51364405 2 -1.48984771 -0.36326930 + 0.82381733 +# +Nb GTH-PADE-q5 GTH-LDA-q5 + 1 0 4 + 0.72400000 1 4.02105754 + 3 + 0.69970828 2 1.53265135 -0.55316427 + 1.42826399 + 0.84667164 2 0.60967518 -0.25218878 + 0.59678759 + 0.51607226 2 -2.69682993 0.74741000 + -1.69496657 +# +Mo GTH-PADE-q14 GTH-LDA-q14 + 3 6 5 + 0.43000000 2 16.23745228 1.49653613 + 3 + 0.37625527 2 3.36242551 2.04852792 + -5.28927635 + 0.36173435 2 -0.37957075 1.71892268 + -4.06771350 + 0.52582812 2 -1.54321130 -0.47376044 + 1.07438769 +# +Mo GTH-PADE-q6 GTH-LDA-q6 + 1 0 5 + 0.69900000 1 7.99586821 + 3 + 0.67812595 2 1.28960728 -0.38656751 + 0.99811301 + 0.80077140 2 0.30141226 -0.31338933 + 0.74161451 + 0.45338393 2 -2.80970771 3.00775463 + -6.82094635 +# +Tc GTH-PADE-q15 GTH-LDA-q15 + 3 6 6 + 0.43000001 2 14.91001129 1.04638147 + 3 + 0.36972111 2 3.91740844 2.04044213 + -5.26839892 + 0.35777235 2 -0.27000007 1.57949660 + -3.73777116 + 0.51048733 2 -1.58670910 -0.49930056 + 1.13230724 +# +Tc GTH-PADE-q7 GTH-LDA-q7 + 1 0 6 + 0.67300000 1 13.31538067 + 3 + 0.67761188 2 0.81921767 -0.13495786 + 0.34845968 + 0.78427538 2 0.02867266 -0.27820911 + 0.65836292 + 0.51988975 2 -5.98422427 -0.31829379 + 0.72182246 +# +Ru GTH-PADE-q16 GTH-LDA-q16 + 3 6 7 + 0.43000000 2 13.58257130 0.59622675 + 3 + 0.36408374 2 4.48063220 2.04055059 + -5.26867898 + 0.36405317 2 -0.32037214 1.29296495 + -3.05971353 + 0.49585036 2 -1.59787017 -0.51393501 + 1.16549505 +# +Ru GTH-PADE-q8 GTH-LDA-q8 + 1 0 7 + 0.64721429 1 8.68772333 + 3 + 0.62565612 2 1.63786602 -0.51484914 + 1.32933477 + 0.74642487 2 0.63901157 -0.27483407 + 0.65037612 + 0.44035802 2 -4.88336495 1.35098513 + -3.06374629 +# +Rh GTH-PADE-q17 GTH-LDA-q17 + 3 6 8 + 0.42000000 2 15.22501231 0.41591145 + 3 + 0.35005185 2 4.71529244 2.24847003 + -5.80552464 + 0.35025339 2 -0.50469386 1.42536937 + -3.37303956 + 0.49694980 2 -1.68559431 -0.61192127 + 1.38770701 +# +Rh GTH-PADE-q9 GTH-LDA-q9 + 1 0 8 + 0.62142857 1 5.39796233 + 3 + 0.59807881 2 2.24211131 -0.83330981 + 2.15159669 + 0.70958567 2 1.15527830 -0.29785195 + 0.70484635 + 0.36920687 2 -1.05305819 4.81701344 + -10.92395969 +# +Pd GTH-PADE-q10 GTH-LDA-q10 + 0 0 10 + 0.59600000 1 5.20966476 + 3 + 0.58220422 2 2.41107608 -0.89811395 + 2.31892024 + 0.68878713 2 1.22725330 -0.32032214 + 0.75802053 + 0.44283523 2 -4.37713124 -0.18223540 + 0.41327105 +# +Pd GTH-PADE-q18 GTH-LDA-q18 + 2 6 10 + 0.41000000 2 15.72025922 0.14076508 + 3 + 0.34215063 2 5.17768606 2.26678707 + -5.85281906 + 0.34311064 2 -0.37256076 1.37706395 + -3.25872809 + 0.49491624 2 -1.60827298 -0.63789470 + 1.44660922 +# +Ag GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.65000000 1 -2.37606096 + 3 + 1.01270456 3 0.89793134 0.28982424 0.00726736 + -0.74832297 -0.01876424 + 0.02978730 + 1.23584202 2 0.13008068 0.11726324 + -0.27749548 + 1.01615913 1 -0.03884235 +# +Ag GTH-PADE-q11 GTH-LDA-q11 + 1 0 10 + 0.57000000 1 1.01705324 + 3 + 0.49890039 3 2.99028401 -1.51526425 0.53817162 + 3.91239548 -1.38955314 + 2.20584723 + 0.63000853 2 1.81396786 -0.55123072 + 1.30444997 + 0.38765955 2 -3.42007573 0.44975502 + -1.01994852 +# +Cd GTH-PADE-q12 GTH-LDA-q12 + 2 0 10 + 0.55000000 1 2.38271306 + 3 + 0.49150479 3 3.20793247 -1.60378823 0.38651363 + 4.14096341 -0.99797390 + 1.58423446 + 0.59856481 2 1.94014994 -0.64058146 + 1.51589242 + 0.37787436 2 -4.19007193 0.33960669 + -0.77015558 +# +Cd GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.62500000 1 -1.79683799 + 3 + 0.82846467 3 1.48529241 0.16450606 -0.09953846 + -0.42475283 0.25700719 + -0.40798627 + 0.97287254 2 0.46920843 0.18936149 + -0.44811107 + 1.24094900 1 0.06541164 +# +In GTH-PADE-q13 GTH-LDA-q13 + 2 1 10 + 0.53000000 1 2.39540385 + 3 + 0.47408054 3 3.55441064 -1.84126870 0.38183068 + 4.75413535 -0.98588258 + 1.56504008 + 0.55981945 2 2.22366425 -0.86006177 + 2.03527762 + 0.36048751 2 -4.56641372 0.34120718 + -0.77378515 +# +In GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.61000000 1 2.86577676 + 3 + 0.77060197 3 1.25619360 0.15385620 -0.06790534 + -0.39725499 0.17533083 + -0.27832906 + 0.85813160 2 0.49445864 0.16091263 + -0.38078878 + 1.08869090 1 0.12920778 +# +Sn GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.60500000 1 4.61091234 + 3 + 0.66354369 3 1.64879146 0.05498623 -0.14066273 + -0.14197384 0.36318961 + -0.57654563 + 0.74586492 2 0.76935544 0.18807652 + -0.44507028 + 0.94445897 1 0.22511508 +# +Sb GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.59000000 1 6.68022783 + 3 + 0.59768356 3 1.95147672 -0.01453812 -0.19191821 + 0.03753727 0.49553069 + -0.78663058 + 0.67212205 2 0.97031285 0.19722998 + -0.46673132 + 0.85655729 1 0.30010262 +# +Te GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.57500000 1 9.38708481 + 3 + 0.55645602 3 2.04689031 0.01136047 -0.21497109 + -0.02933260 0.55505297 + -0.88111927 + 0.61526187 2 1.03347754 0.20333245 + -0.48117240 + 0.80510072 1 0.31741073 +# +I GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.56000000 1 14.66182521 + 3 + 0.55283008 3 1.33805374 0.32333643 -0.11404312 + -0.83485108 0.29445806 + -0.46743768 + 0.56225147 2 0.67449617 0.24415947 + -0.57778676 + 0.79432495 1 0.22434543 +# +Xe GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.56000000 1 12.73427972 + 3 + 0.50737118 3 2.23645069 0.15629453 -0.27630331 + -0.40355073 0.71341207 + -1.13250655 + 0.54102371 2 1.13004299 0.31810091 + -0.75276413 + 0.72982111 1 0.28013078 +# +Cs GTH-PADE-q1 GTH-LDA-q1 + 1 + 1.20000000 0 + 3 + 1.22473727 3 0.61152657 -0.09288578 -0.07173455 + 0.23983005 0.18521782 + -0.29402418 + 1.28047759 2 0.24489277 -0.09604275 + 0.22727863 + 1.10752212 1 -0.54216260 +# +Cs GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.54000000 2 35.23443810 -3.31807009 + 4 + 0.45682103 2 -0.28237849 1.07705949 + -2.78095565 + 0.36246700 2 -2.69673321 0.96809883 + -2.29093996 + 0.76146205 1 0.18375440 + 0.33350703 1 -17.94825944 +# +Ba GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.54000000 2 24.47865325 -2.50084994 + 4 + 0.51477613 2 1.04672903 0.37847454 + -0.97721707 + 0.37519011 2 -0.20243912 -0.28749217 + 0.68033065 + 0.66540319 1 0.37841850 + 0.30492043 1 -18.79520777 +# +Ba GTH-PADE-q2 GTH-LDA-q2 + 2 + 1.20000000 0 + 3 + 1.01618684 3 0.92259259 -0.29570030 -0.08135711 + 0.76349489 0.21006316 + -0.33346493 + 1.24987991 2 0.44716820 -0.06384326 + 0.15108073 + 0.93715823 1 -0.71893382 +# +La GTH-PADE-q11 GTH-LDA-q11 + 4 6 1 + 0.53500000 2 19.90930823 -1.47483023 + 4 + 0.55177542 2 1.29327192 0.43447877 + -1.12181937 + 0.47630806 3 1.17252682 0.35023609 0.00887640 + -0.82880986 -0.02100539 + 0.02985728 + 0.62667220 1 0.32837704 + 0.29931017 1 -18.26943896 +# +Ce GTH-PADE-q12 GTH-LDA-q12 + 4 6 0 2 + 0.53500000 2 18.84746984 -0.76563607 + 4 + 0.52179048 2 1.32161643 0.65857911 + -1.70044394 + 0.47032440 2 0.97264077 0.61330161 + -1.45133651 + 0.70359268 1 0.07424079 + 0.30671668 1 -17.21478997 +# +Pr GTH-PADE-q13 GTH-LDA-q13 + 4 6 0 3 + 0.53208333 2 18.42473909 -0.65766893 + 4 + 0.52684996 2 1.01262106 0.66537143 + -1.71798165 + 0.45889736 2 1.11706004 0.78265878 + -1.85210872 + 0.74760989 1 0.01757109 + 0.30077296 1 -17.89711891 +# +Nd GTH-PADE-q14 GTH-LDA-q14 + 4 6 0 4 + 0.52916670 2 17.81503043 -0.59479767 + 4 + 0.50299986 2 1.52910988 0.83413680 + -2.15373194 + 0.46701290 2 0.72155346 0.69619548 + -1.64749920 + 0.32528958 1 -0.54324017 + 0.29474281 1 -18.52022760 +# +Pm GTH-PADE-q15 GTH-LDA-q15 + 4 6 0 5 + 0.52625000 2 18.25172292 -0.49210744 + 4 + 0.48987856 2 1.30897757 0.97124774 + -2.50775088 + 0.47226016 2 0.16051238 0.66146221 + -1.56530527 + 0.47370914 1 -0.42995241 + 0.29152653 1 -19.30505668 +# +Sm GTH-PADE-q16 GTH-LDA-q16 + 4 6 0 6 + 0.52333337 2 17.20679172 -0.53280292 + 4 + 0.47967676 2 1.72363519 1.02996853 + -2.65936731 + 0.49059775 2 -0.08240311 0.46948681 + -1.11100858 + 0.47084026 1 -0.41063034 + 0.28404049 1 -19.98429201 +# +Eu GTH-PADE-q17 GTH-LDA-q17 + 4 6 0 7 + 0.52041668 2 17.37351625 -0.64846778 + 4 + 0.46904261 2 1.76363790 1.12972280 + -2.91693172 + 0.44590722 2 0.51804594 0.90228057 + -2.13518554 + 0.49003840 1 -0.42611996 + 0.27840129 1 -20.94652763 +# +Gd GTH-PADE-q18 GTH-LDA-q18 + 4 6 0 8 + 0.51750004 2 17.51255640 -0.71953420 + 4 + 0.46201372 2 1.55185591 1.18850339 + -3.06870256 + 0.45695327 2 -0.05834713 0.71741382 + -1.69771095 + 0.48236813 1 -0.56260077 + 0.27338980 1 -21.92349011 +# +Tb GTH-PADE-q19 GTH-LDA-q19 + 4 6 0 9 + 0.51458335 2 17.60361623 -0.82808004 + 4 + 0.44869439 2 1.71848088 1.33046245 + -3.43523929 + 0.42422013 2 0.56239978 1.17553634 + -2.78182671 + 0.48280866 1 -0.62580219 + 0.26825995 1 -22.91169709 +# +Dy GTH-PADE-q20 GTH-LDA-q20 + 4 6 0 10 + 0.51166666 2 16.99433138 -0.95529792 + 4 + 0.44059045 2 1.94031950 1.37870375 + -3.55979777 + 0.43464206 2 0.01431536 0.86469335 + -2.04623793 + 0.46722880 1 -0.66892417 + 0.26167045 1 -23.92235817 +# +Ho GTH-PADE-q21 GTH-LDA-q21 + 4 6 0 11 + 0.50875002 2 16.78157003 -1.17351448 + 4 + 0.43221176 2 2.05279689 1.42314101 + -3.67453429 + 0.42013792 2 0.25329464 0.99529117 + -2.35528878 + 0.44713057 1 -0.74286267 + 0.25499226 1 -25.19721081 +# +Er GTH-PADE-q22 GTH-LDA-q22 + 4 6 0 12 + 0.50583333 2 17.10529281 -1.43095318 + 4 + 0.41994801 2 2.14450257 1.54307528 + -3.98420323 + 0.41445530 2 0.05408736 0.96959342 + -2.29447680 + 0.41838497 1 -0.99900632 + 0.24912591 1 -26.69680936 +# +Tm GTH-PADE-q23 GTH-LDA-q23 + 4 6 0 13 + 0.50291669 2 17.24729254 -1.62769708 + 4 + 0.41337286 2 1.94719583 1.59627195 + -4.12155644 + 0.40992301 2 -0.09449281 0.93984837 + -2.22408718 + 0.39287009 1 -1.35330770 + 0.24391696 1 -28.10415875 +# +Yb GTH-PADE-q24 GTH-LDA-q24 + 4 6 0 14 + 0.50000000 2 17.35714421 -1.77391642 + 4 + 0.40230918 2 2.12077095 1.86019003 + -4.80298999 + 0.41435774 2 -0.92321216 0.70931244 + -1.67853959 + 0.44402468 1 -0.88996733 + 0.23829829 1 -29.93285367 +# +Lu GTH-PADE-q25 GTH-LDA-q25 + 4 6 1 14 + 0.49700000 2 17.03705292 -1.66161023 + 4 + 0.39120615 2 2.18467779 2.10393860 + -5.43234610 + 0.39389567 2 -0.71981878 1.15101512 + -2.72379890 + 0.43651827 1 -1.17324513 + 0.23262926 1 -31.85226177 +# +Hf GTH-PADE-q12 GTH-LDA-q12 + 4 6 2 + 0.56000000 2 5.13480056 0.52919062 + 3 + 0.42281035 3 2.56444209 2.32910852 0.27075363 + -6.01373234 -0.69908286 + 1.10975964 + 0.47268130 2 -1.02527490 0.79129612 + -1.87254839 + 0.42638752 2 1.45936326 2.32948018 + -5.28276448 +# +Ta GTH-PADE-q13 GTH-LDA-q13 + 4 6 3 + 0.55000000 2 4.54623627 0.77942234 + 3 + 0.42185350 3 2.70813558 2.24282880 0.23120613 + -5.79095906 -0.59697167 + 0.94766314 + 0.46134516 2 -0.72485277 0.93609767 + -2.21521141 + 0.41099434 2 1.34849472 2.37542018 + -5.38694662 +# +Ta GTH-PADE-q5 GTH-LDA-q5 + 2 0 3 + 0.74400000 1 3.62311645 + 3 + 0.58180113 2 2.00533833 -1.17236605 + 3.02703613 + 0.77064628 2 0.51856664 -0.50091380 + 1.18537841 + 0.53436996 2 -2.20220040 0.73493457 + -1.66667495 +# +W GTH-PADE-q14 GTH-LDA-q14 + 4 6 4 + 0.54000000 2 4.80025094 0.90154434 + 3 + 0.41856963 3 2.69220433 2.33255747 0.29723855 + -6.02263750 -0.76746663 + 1.21831550 + 0.44955492 2 -0.70208426 1.03602407 + -2.45168043 + 0.39960167 2 1.17743638 2.44891670 + -5.55362106 +# +W GTH-PADE-q6 GTH-LDA-q6 + 2 0 4 + 0.71900000 1 4.05844991 + 3 + 0.58246289 2 2.16116556 -1.06177835 + 2.74149991 + 0.74230741 2 0.60097339 -0.54932611 + 1.29994284 + 0.53495887 2 -2.51706347 0.34797654 + -0.78913661 +# +Re GTH-PADE-q15 GTH-LDA-q15 + 4 6 5 + 0.53000000 2 5.59266028 0.94395680 + 3 + 0.40325199 3 2.76072043 2.47732079 0.21194880 + -6.39641476 -0.54724946 + 0.86873158 + 0.44095069 2 -0.90054631 1.06118049 + -2.51121137 + 0.39039544 2 0.87525142 2.50135628 + -5.67254285 +# +Re GTH-PADE-q7 GTH-LDA-q7 + 2 0 5 + 0.69300000 1 8.18081618 + 3 + 0.50981621 2 2.26937936 -1.36659354 + 3.52852934 + 0.74583906 2 0.49669329 -0.39123421 + 0.92582911 + 0.50095420 2 -3.68962967 0.83544051 + -1.89460099 +# +Os GTH-PADE-q16 GTH-LDA-q16 + 4 6 6 + 0.52000000 2 5.61307299 0.92195476 + 3 + 0.41057830 3 2.78575826 2.59185074 0.54822025 + -6.69212983 -1.41549860 + 2.24703437 + 0.42239546 2 -0.59000550 1.27547446 + -3.01832347 + 0.38025200 2 0.88013282 2.52796761 + -5.73289168 +# +Os GTH-PADE-q8 GTH-LDA-q8 + 2 0 6 + 0.66700000 1 9.44045936 + 3 + 0.51030708 2 2.40236688 -1.17998407 + 3.04670577 + 0.71755329 2 0.49952321 -0.44509384 + 1.05328427 + 0.48758605 2 -4.14203471 0.73468110 + -1.66610013 +# +Ir GTH-PADE-q17 GTH-LDA-q17 + 4 6 7 + 0.51000000 2 4.90450946 1.31378645 + 3 + 0.40446887 3 3.24327835 2.83328456 0.72142882 + -7.31550927 -1.86272120 + 2.95697824 + 0.41142571 2 -0.38057445 1.48088044 + -3.50440273 + 0.37642813 2 0.75431547 2.59088743 + -5.87558042 +# +Ir GTH-PADE-q9 GTH-LDA-q9 + 2 0 7 + 0.64100000 1 10.72001591 + 3 + 0.50996044 2 2.44599887 -1.08871009 + 2.81103736 + 0.68497052 2 0.46179182 -0.55134721 + 1.30472563 + 0.47174528 2 -4.54548411 0.72115617 + -1.63542847 +# +Pt GTH-PADE-q10 GTH-LDA-q10 + 1 0 9 + 0.61600000 1 11.02741707 + 3 + 0.52013211 2 2.44743006 -1.02260695 + 2.64035978 + 0.65897566 2 0.40845297 -0.69628711 + 1.64771604 + 0.45124318 2 -4.55229454 0.92706936 + -2.10239568 +# +Pt GTH-PADE-q18 GTH-LDA-q18 + 3 6 9 + 0.50000000 2 5.44583159 1.15638204 + 3 + 0.40994150 3 2.99436565 2.88489700 1.03520925 + -7.44877202 -2.67289879 + 4.24309529 + 0.39865199 2 -0.22518140 1.59606293 + -3.77697426 + 0.36796397 2 0.63206655 2.53790667 + -5.75543134 +# +Au GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.65000000 2 -1.96371223 -1.69812291 + 2 + 0.91930757 3 1.53959915 0.18155717 -0.19323771 + -0.46877861 0.49893761 + -0.79203890 + 1.14035080 3 0.47122943 0.21024829 -0.06235978 + -0.49753827 0.14757016 + -0.20975780 +# +Au GTH-PADE-q11 GTH-LDA-q11 + 1 0 10 + 0.59000000 1 11.60442790 + 3 + 0.52117975 2 2.53861359 -1.04613664 + 2.70111320 + 0.63061306 2 0.39485270 -0.86959213 + 2.05783056 + 0.44070643 2 -4.71906966 0.72777081 + -1.65042907 +# +Hg GTH-PADE-q12 GTH-LDA-q12 + 2 0 10 + 0.57000000 1 2.13457183 + 3 + 0.52180188 2 3.29392021 -1.80519780 + 4.66100069 + 0.62164790 2 2.10096040 -0.71415047 + 1.68998846 + 0.40189401 2 -1.66988578 1.09060737 + -2.47326503 +# +Hg GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.64000000 1 -3.29632880 + 3 + 0.81210780 3 1.76504143 0.18053035 -0.19516558 + -0.46612737 0.50391537 + -0.79994085 + 1.05371378 2 0.47405588 0.22473320 + -0.53181582 + 1.10000000 1 0.12063831 +# +Tl GTH-PADE-q13 GTH-LDA-q13 + 2 1 10 + 0.55000000 1 7.30188582 + 3 + 0.50242266 2 3.32656022 -1.68141322 + 4.34139027 + 0.57201594 2 1.27280729 -1.26443781 + 2.99220598 + 0.39318504 2 -3.20065227 1.32653373 + -3.00829573 +# +Tl GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.63000000 1 -1.23584552 + 3 + 0.75400547 3 1.87576571 0.11761462 -0.19062668 + -0.30367964 0.49219597 + -0.78133689 + 0.90374170 2 0.75966830 0.24793467 + -0.58672051 + 1.06351212 1 0.24761396 +# +Pb GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.61750000 1 0.75314257 + 3 + 0.70525860 3 1.97992741 0.06388872 -0.19665860 + -0.16495996 0.50777033 + -0.80606040 + 0.84664106 2 0.86442030 0.22860106 + -0.54096885 + 0.97193857 1 0.37496708 +# +Bi GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.60500000 1 6.67943714 + 3 + 0.67885795 3 1.37763378 0.19895396 -0.11491910 + -0.51369691 0.29671983 + -0.47102813 + 0.79867267 2 0.65557809 0.17026993 + -0.40293219 + 0.93468255 1 0.37847579 +# +Po GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.59250000 1 10.41173070 + 3 + 0.64794961 3 1.14420296 0.28499406 -0.08280174 + -0.73585149 0.21379318 + -0.33938616 + 0.74894708 2 0.59456184 0.14942108 + -0.35359482 + 0.88046840 1 0.43323228 +# +At GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.58000000 1 13.52041116 + 3 + 0.62782694 3 0.94555652 0.37409257 -0.04645981 + -0.96590285 0.11995872 + -0.19042856 + 0.70982320 2 0.52707805 0.13472635 + -0.31882073 + 0.83836499 1 0.46894787 +# +Rn GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.57000000 1 14.62918461 + 3 + 0.61518195 3 0.98183224 0.40238854 -0.02938821 + -1.03896274 0.07588004 + -0.12045584 + 0.67669721 2 0.61227859 0.14541822 + -0.34412231 + 0.78833715 1 0.55774596 +# +################################################################################ +# +# PBE functional +# +################################################################################ +# +H GTH-PBE-q1 + 1 + 0.20000000 2 -4.17890044 0.72446331 + 0 +# +He GTH-PBE-q2 + 2 + 0.20000000 2 -9.12214383 1.70270770 + 0 +# +Li GTH-PBE-q3 + 3 + 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 + 0 +# +Be GTH-PBE-q4 + 4 + 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 + 0 +# +B GTH-PBE-q3 + 2 1 + 0.41899145 2 -5.85946171 0.90375643 + 2 + 0.37132046 1 6.29728018 + 0.36456308 0 +# +C GTH-PBE-q4 + 2 2 + 0.33847124 2 -8.80367398 1.33921085 + 2 + 0.30257575 1 9.62248665 + 0.29150694 0 +# +N GTH-PBE-q5 + 2 3 + 0.28379051 2 -12.41522559 1.86809592 + 2 + 0.25540500 1 13.63026257 + 0.24549453 0 +# +O GTH-PBE-q6 + 2 4 + 0.24455430 2 -16.66721480 2.48731132 + 2 + 0.22095592 1 18.33745811 + 0.21133247 0 +# +F GTH-PBE-q7 + 2 5 + 0.21492959 2 -21.57302836 3.19977615 + 2 + 0.19468402 1 23.74354045 + 0.18615608 0 +# +Ne GTH-PBE-q8 + 2 6 + 0.19000000 2 -27.12015973 4.36044962 + 2 + 0.17605938 2 28.17737082 0.83365601 + -1.07624528 + 0.19547452 1 -0.23629360 +# +Na GTH-PBE-q9 + 3 6 + 0.23652322 2 0.29510499 -0.91388488 + 2 + 0.14356046 1 34.60149228 + 0.12993224 1 -14.27746168 +# +Mg GTH-PBE-q10 + 4 6 + 0.19275787 2 -20.57539077 3.04016732 + 2 + 0.14140682 1 41.04729209 + 0.10293187 1 -9.98562566 +# +Mg GTH-PBE-q2 + 2 + 0.57696017 1 -2.69040744 + 2 + 0.59392350 2 3.50321099 -0.71677167 + 0.92534825 + 0.70715728 1 0.83115848 +# +Al GTH-PBE-q3 + 2 1 + 0.45000000 1 -7.55476126 + 2 + 0.48743529 2 6.95993832 -1.88883584 + 2.43847659 + 0.56218949 1 1.86529857 +# +Si GTH-PBE-q4 + 2 2 + 0.44000000 1 -6.26928833 + 2 + 0.43563383 2 8.95174150 -2.70627082 + 3.49378060 + 0.49794218 1 2.43127673 +# +P GTH-PBE-q5 + 2 3 + 0.43000000 1 -5.87594327 + 2 + 0.39637742 2 11.00886207 -3.47035607 + 4.48021042 + 0.44829838 1 3.05606416 +# +S GTH-PBE-q6 + 2 4 + 0.42000000 1 -5.98626038 + 2 + 0.36482035 2 13.14354448 -4.24183045 + 5.47617957 + 0.40948048 1 3.70089057 +# +Cl GTH-PBE-q7 + 2 5 + 0.41000000 1 -6.39208181 + 2 + 0.33953864 2 15.21898983 -4.93452321 + 6.37044208 + 0.37847416 1 4.33877527 +# +Ar GTH-PBE-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31881468 2 17.25203807 -5.58548836 + 7.21083447 + 0.35337019 1 4.97421551 +# +K GTH-PBE-q9 + 3 6 + 0.40000000 2 -3.36355184 -1.08652975 + 2 + 0.30531772 2 17.85062321 -5.62264870 + 7.25880826 + 0.31648432 2 7.33378021 -2.46094505 + 2.91182945 +# +Ca GTH-PBE-q10 + 4 6 + 0.39000000 2 -4.16707222 -1.58379781 + 3 + 0.28935572 2 20.53187635 -7.12978578 + 9.20451387 + 0.32788206 2 5.80560513 -0.42875336 + 0.50730782 + 0.67961713 1 0.05806826 +# +Sc GTH-PBE-q11 + 4 6 1 + 0.38500000 2 8.21490030 -0.55705910 + 3 + 0.36361108 2 2.64653339 3.02108393 + -3.90020259 + 0.24389778 2 -2.63482265 7.99213715 + -9.45642421 + 0.25320575 1 -8.16594769 +# +Ti GTH-PBE-q12 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087502 + -10.49616087 + 0.24331694 1 -9.40665268 +# +V GTH-PBE-q13 + 4 6 3 + 0.37500000 2 7.47470354 -0.37026363 + 3 + 0.32779544 2 1.94087762 4.72568824 + -6.10083728 + 0.24476590 2 -5.97816705 9.35863915 + -11.07329118 + 0.24173879 1 -9.49989110 +# +Cr GTH-PBE-q14 + 3 6 5 + 0.37000000 2 5.69965764 -0.69548599 + 3 + 0.31393442 2 2.86995474 4.97445648 + -6.42199570 + 0.24086624 2 -4.47620867 7.33141440 + -8.67464650 + 0.22028633 1 -11.19711641 +# +Mn GTH-PBE-q15 + 4 6 5 + 0.36500000 2 6.09304649 -0.44646948 + 3 + 0.29568592 2 1.88711984 6.35683658 + -8.20664074 + 0.24561261 2 -6.57002452 7.98335983 + -9.44603874 + 0.22252279 1 -11.61205092 +# +Fe GTH-PBE-q16 + 4 6 6 + 0.36000000 2 6.75678916 -0.22883251 + 3 + 0.27826303 2 0.62950570 7.91313242 + -10.21581002 + 0.25138338 2 -7.93213293 7.69707888 + -9.10730654 + 0.22285578 1 -12.38579937 +# +Co GTH-PBE-q17 + 4 6 7 + 0.35500000 2 4.82819736 0.36814301 + 3 + 0.27680076 2 -0.58449582 9.28629277 + -11.98855242 + 0.26815783 2 -6.85195349 5.68013280 + -6.72082376 + 0.22258414 1 -12.33315019 +# +Ni GTH-PBE-q18 + 4 6 8 + 0.35000000 2 2.10216598 0.64848387 + 3 + 0.26129530 2 0.62265847 9.97022667 + -12.87150729 + 0.22425346 2 -11.14270822 12.42956644 + -14.70686134 + 0.21534825 1 -12.62814550 +# +Cu GTH-PBE-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.43135505 3 9.69380507 -6.47016535 1.93595215 + 11.50177396 -4.99860696 + 3.96752127 + 0.56139155 2 2.54547330 -0.78463573 + 0.92839352 + 0.26455485 1 -12.82861406 +# +Zn GTH-PBE-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.40031644 3 11.53004133 -8.79189815 3.14508644 + 16.46577518 -8.12057827 + 6.44550918 + 0.54318233 2 2.59719512 -0.59426275 + 0.70314117 + 0.25095885 1 -14.46695795 +# +Ga GTH-PBE-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.41677723 3 10.47568975 -4.92176814 0.87070559 + 7.77017809 -2.24815216 + 1.78441545 + 0.56962652 2 1.77798534 0.19585976 + -0.23174439 + 0.23812650 1 -16.24868022 +# +Ga GTH-PBE-q3 + 2 1 + 0.56000000 0 + 3 + 0.56586645 3 2.21575051 1.03244793 -0.76062946 + -2.57004845 1.96393682 + -1.55882652 + 0.64671613 2 0.31122394 0.61341605 + -0.72580366 + 0.99942484 1 0.08951951 +# +Ge GTH-PBE-q4 + 2 2 + 0.54000000 0 + 3 + 0.42186518 3 7.51024121 -0.58810836 -1.44797580 + -1.59588819 3.73865744 + -2.96746735 + 0.56752887 2 0.91385969 0.54687534 + -0.64707163 + 0.81391394 1 0.19717731 +# +As GTH-PBE-q5 + 2 3 + 0.52000000 0 + 3 + 0.45554957 3 5.52067327 0.03512220 -1.06108239 + -1.77119320 2.73970295 + -2.17457180 + 0.55460557 2 1.02179156 0.62920826 + -0.74448925 + 0.70368872 1 0.31479504 +# +Se GTH-PBE-q6 + 2 4 + 0.51000000 0 + 3 + 0.43246005 3 6.51810990 -0.22271639 -1.19612899 + -1.65797833 3.08839178 + -2.45133498 + 0.47049162 2 2.28126223 0.36533529 + -0.43227055 + 0.62560034 1 0.43979948 +# +Br GTH-PBE-q7 + 2 5 + 0.50000000 0 + 3 + 0.43803892 3 6.07855632 0.33049817 -1.23838226 + -2.44090020 3.19748924 + -2.53792841 + 0.45313561 2 2.45930381 0.52275313 + -0.61852985 + 0.56771383 1 0.55926645 +# +Kr GTH-PBE-q8 + 2 6 + 0.50000000 0 + 3 + 0.42165717 3 6.46530358 0.53866049 -1.50260118 + -3.13938870 3.87969957 + -3.07941607 + 0.43374437 2 2.60116535 0.70510978 + -0.83429715 + 0.52469073 1 0.63559472 +# +Rb GTH-PBE-q9 + 3 6 + 0.49000000 2 5.66908644 -0.81162703 + 3 + 0.28180292 2 21.39073240 -8.07866676 + 10.42951394 + 0.28570828 2 12.25634859 -12.19854075 + 14.43350807 + 0.54179651 1 0.34566626 +# +Sr GTH-PBE-q10 + 4 6 + 0.48000000 2 6.81095035 -1.19610979 + 3 + 0.27588581 2 21.28971943 -7.89903416 + 10.19760926 + 0.28174086 2 11.70905135 -10.96577673 + 12.97488200 + 0.52108911 1 0.36053906 +# +Y GTH-PBE-q11 + 4 6 1 + 0.47500000 2 12.16776904 -2.32855103 + 3 + 0.24674070 2 23.45027195 -8.32535748 + 10.74799029 + 0.29656397 2 5.97863401 -5.85234964 + 6.92459348 + 0.45045569 2 1.18749048 -1.31867331 + 1.49523499 +# +Zr GTH-PBE-q12 + 4 6 2 + 0.47000000 2 7.79605677 -1.89321030 + 3 + 0.25982885 2 23.38087417 -8.57193933 + 11.06632609 + 0.28896899 2 8.59276581 -5.37735808 + 6.36257589 + 0.58124504 2 0.02781064 0.27686186 + -0.31393184 +# +Nb GTH-PBE-q13 + 3 6 4 + 0.46000000 2 26.27526252 -4.57803146 + 3 + 0.35116942 2 -1.04371870 3.27790404 + -4.23175592 + 0.40546040 2 -0.66246647 -0.90782868 + 1.07415738 + 0.42212155 2 1.49409323 -3.43003953 + 3.88929925 +# +Mo GTH-PBE-q14 + 3 6 5 + 0.43000000 2 28.60936832 -4.72180336 + 3 + 0.34521579 2 0.14630305 2.76200500 + -3.56573312 + 0.41688762 2 -0.19078495 -0.72874402 + 0.86226156 + 0.42050785 2 1.21681419 -2.68646267 + 3.04616234 +# +Tc GTH-PBE-q15 + 3 6 6 + 0.43000000 2 27.30199947 -4.64715709 + 3 + 0.34617499 2 -0.37921852 3.34056578 + -4.31265188 + 0.42346840 2 -0.24151639 -0.82215042 + 0.97278149 + 0.43186468 2 1.21878473 -2.67400954 + 3.03204182 +# +Ru GTH-PBE-q16 + 3 6 7 + 0.43000000 2 26.83239104 -5.05049720 + 3 + 0.34135508 2 -0.55504091 3.71548964 + -4.79667650 + 0.42827085 2 0.10677508 -1.27757181 + 1.51164335 + 0.43814779 2 1.50921742 -2.94305440 + 3.33711002 +# +Ru GTH-PBE-q8 + 1 0 7 + 0.61211332 1 5.04489332 + 3 + 0.64215040 2 4.62556355 -1.80334903 + 2.32811359 + 0.67936654 2 3.23395238 -2.42101064 + 2.86457842 + 0.38059720 2 -15.53165455 13.58045054 + -15.39878349 +# +Rh GTH-PBE-q17 + 3 6 8 + 0.42000000 2 26.20679340 -4.93738335 + 3 + 0.34544622 2 -0.45248232 3.89280438 + -5.02558885 + 0.37838014 2 -0.94111242 -0.00569931 + 0.00674351 + 0.43374725 2 1.57423622 -3.01217170 + 3.41548166 +# +Rh GTH-PBE-q9 + 1 0 8 + 0.61900948 1 4.70454397 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0.59970999 2 4.00148729 -1.88393578 + 2.22910288 + 0.37787256 2 -6.13703223 1.53571055 + -1.74133209 +# +In GTH-PBE-q13 + 2 1 10 + 0.53000000 1 3.32478546 + 3 + 0.47949521 3 11.11716024 -6.57350729 1.50686327 + 10.93727471 -3.89070422 + 3.08815074 + 0.56993285 2 4.70061419 -2.21706406 + 2.62326557 + 0.37706890 2 -4.00228785 -0.84012846 + 0.95261614 +# +In GTH-PBE-q3 + 2 1 + 0.61000000 1 5.08622849 + 3 + 0.68888318 3 0.56228376 0.99900413 -0.48093816 + -2.07195476 1.24177699 + -0.98562993 + 0.76370974 2 0.10892299 0.42327835 + -0.50082970 + 1.14391192 1 0.11683948 +# +Sn GTH-PBE-q4 + 2 2 + 0.60500000 1 6.26678230 + 3 + 0.56643732 3 1.57118124 1.47004118 -1.17857669 + -3.81477013 3.04307193 + -2.41536347 + 0.64184959 2 0.52689769 0.40325781 + -0.47714107 + 0.99087302 1 0.19876639 +# +Sb GTH-PBE-q5 + 2 3 + 0.59000000 1 7.92852084 + 3 + 0.55613636 3 1.43047790 1.26142599 -0.92323353 + -3.13013340 2.38377872 + -1.89206570 + 0.62275507 2 0.56147233 0.30484522 + -0.36069773 + 0.88948576 1 0.27086864 +# +Te GTH-PBE-q6 + 2 4 + 0.57500000 1 8.71364868 + 3 + 0.57492240 3 1.40181273 0.97877992 -0.48630602 + -2.05457624 1.25563675 + -0.99663078 + 0.58989076 2 0.76478865 0.32398623 + -0.38334568 + 0.81338925 1 0.34485820 +# +I GTH-PBE-q7 + 2 5 + 0.56000000 1 8.20710157 + 3 + 0.53192813 3 2.30814581 1.00390933 -0.95915606 + -2.85610882 2.47653030 + -1.96568498 + 0.58918244 2 0.90648219 0.42507060 + -0.50295032 + 0.73972147 1 0.47919458 +# +Xe GTH-PBE-q8 + 2 6 + 0.56000000 1 8.03636262 + 3 + 0.53049420 3 2.23202148 1.20035836 -0.99849824 + -3.17371348 2.57811136 + -2.04631245 + 0.58177483 2 0.79698181 0.59123264 + -0.69955590 + 0.68554509 1 0.56018900 +# +Cs GTH-PBE-q9 + 3 6 + 0.54000000 2 33.31331676 -2.92121670 + 4 + 0.46189568 2 -3.32292700 2.45565338 + -3.17023488 + 0.36635860 2 -4.95076405 0.84038977 + -0.99436259 + 0.76150193 1 0.19840723 + 0.59701503 1 -1.55056693 +# +Ba GTH-PBE-q10 + 4 6 + 0.54000000 2 24.52678070 -2.46867001 + 4 + 0.49206839 2 0.09515093 1.16931840 + -1.50958357 + 0.39148930 2 0.80018261 -1.61683907 + 1.91306979 + 0.67217348 1 0.38853100 + 0.30049773 1 -19.65379452 +# +La GTH-PBE-q11 + 4 6 1 + 0.53500000 2 20.68980469 -1.70327035 + 4 + 0.56144723 2 -0.02823977 1.07859821 + -1.39246430 + 0.47517309 2 0.26802268 0.67328503 + -0.79664160 + 0.62908399 1 0.38022718 + 0.29911708 1 -18.44354886 +# +Hf GTH-PBE-q12 + 4 6 2 + 0.56000000 2 15.52236567 -2.43356678 + 3 + 0.31182849 3 -10.91013059 27.37264587 -14.96156977 + -59.67292892 38.63060703 + -30.66209376 + 0.36196660 2 -9.65170049 9.22329739 + -10.91315264 + 0.41579070 2 -2.74891464 0.48133335 + -0.54578072 +# +Ta GTH-PBE-q13 + 4 6 3 + 0.55000000 2 13.38520167 -2.25392008 + 3 + 0.40088312 3 -4.43670899 4.17648934 1.87560787 + -2.34114813 -4.84279868 + 3.84385229 + 0.35654936 2 -7.62442808 8.17895534 + -9.67747047 + 0.41822925 2 -1.11356085 -0.87533080 + 0.99253183 +# +Ta GTH-PBE-q5 + 2 0 3 + 0.74400000 1 9.83934257 + 3 + 0.45239666 2 6.12338066 -2.16890335 + 2.80004218 + 0.75164390 2 1.64970103 -2.51481038 + 2.97556377 + 0.50114181 2 -12.42334477 9.01473381 + -10.22174735 +# +W GTH-PBE-q14 + 4 6 4 + 0.54000000 2 13.41481123 -2.21345603 + 3 + 0.39702790 3 -4.14121089 3.83542346 2.23317927 + -1.31924404 -5.76604408 + 4.57665561 + 0.35353069 2 -7.45623626 8.11232637 + -9.59863401 + 0.41210703 2 -0.95466075 -1.06744623 + 1.21037026 +# +W GTH-PBE-q6 + 2 0 4 + 0.71900000 1 10.69989013 + 3 + 0.46755372 2 5.80350289 -2.07063257 + 2.67317516 + 0.72666463 2 1.78871915 -2.55415819 + 3.02212073 + 0.49929065 2 -10.59832562 6.44789319 + -7.31122365 +# +Re GTH-PBE-q15 + 4 6 5 + 0.53000000 2 13.46263143 -2.23492240 + 3 + 0.39380077 3 -3.71748055 3.15477903 2.85593500 + 0.57237640 -7.37399245 + 5.85292506 + 0.35253332 2 -7.05340425 7.56675835 + -8.95310922 + 0.40186765 2 -0.90002359 -1.14917105 + 1.30303749 +# +Re GTH-PBE-q7 + 2 0 5 + 0.69300000 1 11.96194160 + 3 + 0.46331539 2 6.08700876 -2.19137969 + 2.82905901 + 0.70964824 2 1.81506156 -2.35412193 + 2.78543463 + 0.47606454 2 -12.39371002 8.00629664 + -9.07828707 +# +Os GTH-PBE-q16 + 4 6 6 + 0.52000000 2 13.46303008 -2.24116983 + 3 + 0.39012207 3 -3.27416829 2.36003137 3.61101851 + 2.82653464 -9.32360969 + 7.40038577 + 0.34945025 2 -6.89928214 7.52931882 + -8.90881017 + 0.39284207 2 -0.94268282 -1.08157042 + 1.22638558 +# +Os GTH-PBE-q8 + 2 0 6 + 0.66700000 1 13.07904899 + 3 + 0.49576015 2 4.35033878 -1.49680274 + 1.93236403 + 0.70116140 2 1.81669550 -1.99815917 + 2.36425382 + 0.47117333 2 -10.99598697 5.97918090 + -6.77975387 +# +Ir GTH-PBE-q17 + 4 6 7 + 0.51000000 2 13.41080576 -2.34194822 + 3 + 0.38726411 3 -2.51628491 1.05519006 4.67505628 + 6.24173509 -12.07094340 + 9.58101430 + 0.34608307 2 -6.52615069 7.35318392 + -8.70040455 + 0.37881290 2 -0.85595250 -1.17535111 + 1.33272289 +# +Ir GTH-PBE-q9 + 2 0 7 + 0.64100000 1 14.58181397 + 3 + 0.51010474 2 3.71524999 -1.26263745 + 1.63005794 + 0.68489160 2 1.91910152 -1.89619458 + 2.24360769 + 0.47173508 2 -8.85603130 3.17025312 + -3.59472915 +# +Pt GTH-PBE-q10 + 1 0 9 + 0.61600000 1 11.31363525 + 3 + 0.55090426 2 4.73349110 -1.78459401 + 2.30390096 + 0.67413781 2 2.53479850 -1.77806555 + 2.10383553 + 0.45739243 2 -7.26401101 2.55866480 + -2.90125318 +# +Pt GTH-PBE-q18 + 3 6 9 + 0.50000000 2 8.81432324 -0.29250943 + 3 + 0.29800221 3 -5.96838498 24.21289966 -13.78967932 + -53.68763413 35.60479890 + -28.26043301 + 0.36017182 3 -6.66865904 7.17065922 0.76690370 + -7.20766072 -1.81482538 + 1.28980604 + 0.34053206 2 -8.58990455 9.41012200 + -10.67007542 +# +Au GTH-PBE-q11 + 1 0 10 + 0.59000000 1 10.51717881 + 3 + 0.54384733 2 5.78681103 -2.25067966 + 2.90561495 + 0.60917298 2 4.28404873 -4.07128520 + 4.81720962 + 0.43730922 2 -7.40328124 3.01019307 + -3.41323811 +# +Au GTH-PBE-q19 + 3 6 10 + 0.49000000 1 8.36945885 + 3 + 0.29008402 3 -5.98869002 26.10502137 -15.17621948 + -58.38556050 39.18483021 + -31.10199477 + 0.36150576 3 -5.87695332 4.73144606 2.92710526 + -0.72513863 -6.92679530 + 4.92291022 + 0.34037313 2 -8.80458432 9.49191532 + -10.76282032 +# +Hg GTH-PBE-q12 + 2 0 10 + 0.57000000 1 8.46784734 + 3 + 0.52978669 2 7.37124306 -2.96994403 + 3.83418126 + 0.63516596 2 3.55116141 -1.72290935 + 2.03857383 + 0.40798543 2 -8.61398015 5.00756120 + -5.67804069 +# +Tl GTH-PBE-q13 + 2 1 10 + 0.55000000 1 12.29058515 + 3 + 0.51280306 2 7.19017017 -2.86301073 + 3.69613096 + 0.57711505 2 4.76094580 -3.67332496 + 4.34633671 + 0.39323001 2 -11.01268700 6.42159202 + -7.28140093 +# +Tl GTH-PBE-q3 + 2 1 + 0.63000000 1 1.45272083 + 3 + 0.78076788 3 0.37973043 1.20912802 -0.45856792 + -2.30683834 1.18401727 + -0.93978457 + 0.89705009 2 -0.02423596 0.58235582 + -0.68905269 + 1.09379194 1 0.22764152 +# +Pb GTH-PBE-q14 + 2 2 10 + 0.53000000 1 12.58349645 + 3 + 0.49585924 2 8.41543936 -3.42157025 + 4.41722820 + 0.56689794 3 5.10890480 -3.06301730 0.13602561 + 3.85067284 -0.32189534 + 0.22877273 + 0.40420729 2 -6.82303468 1.84409244 + -2.09100428 +# +Pb GTH-PBE-q4 + 2 2 + 0.61750000 1 4.67238428 + 3 + 0.62235881 3 0.87991768 2.08114784 -1.43125710 + -5.01469016 3.69548994 + -2.93320421 + 0.81200202 2 0.15345679 0.47889785 + -0.56663958 + 1.02501525 1 0.30170206 +# +Bi GTH-PBE-q5 + 2 3 + 0.60500000 1 7.94575692 + 3 + 0.58223216 3 0.64373527 2.24761617 -1.44060063 + -5.24479711 3.71961484 + -2.95235275 + 0.76639400 2 0.21253292 0.37983417 + -0.44942585 + 0.96565479 1 0.34729822 +# +Po GTH-PBE-q6 + 2 4 + 0.59250000 1 8.13432566 + 3 + 0.80422357 3 0.32633408 0.10539986 0.52809414 + 0.72287456 -1.36353322 + 1.08227094 + 0.81703652 2 0.15801481 0.37530247 + -0.44406387 + 0.89014943 1 0.46253238 +# +At GTH-PBE-q7 + 2 5 + 0.58000000 1 14.21716853 + 3 + 0.66580683 3 -0.37891203 0.66112626 0.27884944 + -0.39996168 -0.71998616 + 0.57147130 + 0.65241195 2 0.26704745 0.32622823 + -0.38599845 + 0.85406059 1 0.45259467 +# +Rn GTH-PBE-q8 + 2 6 + 0.57000000 1 16.20061781 + 3 + 0.63480802 3 -0.58199405 0.80312797 0.29738605 + -0.55313531 -0.76784748 + 0.60946004 + 0.64710877 2 0.16927880 0.30517348 + -0.36108613 + 0.80634271 1 0.51103874 +# +################################################################################ +# +# PBESOL functional +# +################################################################################ +# +B GTH-PBESol-q3 + 2 1 + 0.42188166 2 -5.99194495 0.94658199 + 2 + 0.37186069 1 6.29208376 + 0.36287582 0 +# +################################################################################ +# +# OLYP functional +# +################################################################################ +# +H GTH-OLYP-q1 + 1 + 0.20000000 2 -4.16025705 0.71696182 + 0 +# +O GTH-OLYP-q6 + 2 4 + 0.24340006 2 -16.34721549 2.41772603 + 2 + 0.22079018 1 18.31443918 + 0.22008988 0 +# diff --git a/Exercises/Exercise-8/MET-VIBRATIONS-1.ref.mol b/Exercises/Exercise-8/MET-VIBRATIONS-1.ref.mol new file mode 100644 index 0000000000000000000000000000000000000000..cdc80c07953b202df6f621b3ff90104c7c40f0f4 --- /dev/null +++ b/Exercises/Exercise-8/MET-VIBRATIONS-1.ref.mol @@ -0,0 +1,119 @@ + [Molden Format] + [FREQ] + 340.412052 + 1036.817442 + 1096.260202 + 1139.602437 + 1343.335923 + 1425.728944 + 1450.300359 + 1464.151732 + 2919.665050 + 2975.482064 + 3046.547212 + 3729.510184 + [FR-COORD] + C -0.068955 1.191685 0.000000 + O -0.001324 -1.513705 -0.000000 + H -2.069291 1.730841 -0.000000 + H 1.754056 -2.038210 0.000000 + H 0.828785 2.003269 1.695909 + H 0.828785 2.003269 -1.695909 + [FR-NORM-COORD] + vibration 1 + 0.000002 0.000009 0.001556 + 0.000001 -0.000006 -0.063071 + -0.000012 -0.000013 0.300403 + -0.000011 -0.000024 0.883688 + 0.224500 -0.043413 -0.100745 + -0.224508 0.043443 -0.100741 + vibration 2 + -0.077781 0.012526 0.000007 + 0.009270 -0.049687 -0.000004 + 0.081973 0.578860 -0.000025 + 0.204512 0.586536 0.000026 + 0.246627 -0.262962 -0.042695 + 0.246584 -0.263000 0.042673 + vibration 3 + -0.008959 -0.535997 0.000071 + -0.004721 0.438314 -0.000033 + 0.095607 -0.087731 -0.000212 + -0.054873 0.360236 0.000111 + 0.070598 -0.421286 -0.052919 + 0.070365 -0.421748 0.052700 + vibration 4 + 0.000006 0.000034 0.136837 + 0.000002 -0.000034 -0.062456 + 0.000001 0.000043 -0.272574 + -0.000014 -0.000069 0.014416 + 0.047842 0.642612 -0.190505 + -0.047929 -0.642455 -0.190508 + vibration 5 + -0.125807 0.013104 0.000003 + 0.077247 0.033498 0.000002 + -0.034369 0.353839 -0.000051 + -0.184322 -0.793736 -0.000006 + 0.245849 -0.124015 -0.132162 + 0.245797 -0.123964 0.132156 + vibration 6 + 0.013503 -0.098416 0.000037 + 0.004115 -0.023193 0.000012 + 0.187637 0.608399 -0.000561 + 0.004581 -0.027225 0.000008 + -0.208902 0.479588 -0.133063 + -0.209539 0.480120 0.132985 + vibration 7 + 0.000018 -0.000076 -0.058375 + 0.000019 -0.000001 -0.009035 + 0.000183 0.000666 0.722565 + -0.000013 -0.000117 -0.010061 + -0.401259 0.269292 0.063332 + 0.400574 -0.268923 0.063183 + vibration 8 + 0.035489 0.022388 0.000026 + 0.022981 0.009398 0.000005 + 0.099752 0.353319 -0.000343 + -0.030312 -0.155149 0.000010 + -0.428369 -0.307212 0.375427 + -0.428754 -0.306923 -0.375488 + vibration 9 + -0.024072 -0.042930 0.000006 + 0.000363 -0.002559 0.000000 + -0.294950 0.072140 -0.000001 + 0.003186 -0.004180 -0.000001 + 0.286407 0.242088 0.558550 + 0.286443 0.242122 -0.558621 + vibration 10 + -0.000015 -0.000002 -0.094288 + -0.000001 0.000001 0.000403 + 0.000126 -0.000029 -0.027685 + 0.000020 -0.000012 0.004400 + 0.320696 0.259221 0.570285 + -0.320643 -0.259167 0.570155 + vibration 11 + -0.090161 0.007855 0.000015 + 0.001689 0.000144 -0.000001 + 0.925019 -0.236424 0.000011 + -0.017384 -0.003622 0.000006 + 0.069907 0.072045 0.172762 + 0.070010 0.072114 -0.172941 + vibration 12 + -0.002270 -0.001398 0.000003 + -0.059373 0.020272 -0.000001 + 0.015215 -0.002552 -0.000002 + 0.952922 -0.296200 0.000006 + 0.000676 -0.003191 0.001192 + 0.000684 -0.003182 -0.001224 + [INT] + 0.007659 + 0.005219 + 0.006016 + 0.000352 + 0.003693 + 0.001300 + 0.001344 + 0.001648 + 0.005908 + 0.005190 + 0.003352 + 0.003780 diff --git a/Exercises/Exercise-8/Solutions-8.ipynb b/Exercises/Exercise-8/Solutions-8.ipynb new file mode 100644 index 0000000000000000000000000000000000000000..f444d2c16f910e26d12dc8d235c5309d8ad356d0 --- /dev/null +++ b/Exercises/Exercise-8/Solutions-8.ipynb @@ -0,0 +1,326 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "\n", + "from ase import Atoms\n", + "from ase.io import read,write\n", + "from ase.visualize import view\n", + "import nglview" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Tasks\n", + "\n", + "### Task 1\n", + "\n", + "Let's begin with some theory. The energy of system of atoms is:\n", + "\n", + "$H = \\sum_i p_i/2m_i + VR_i$.\n", + "\n", + "Expanding $V$ around equilibrium ($\\sum_i\\partial{V}/\\partial{R_i}=0$):\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\sum_{ij} \\frac{\\partial{V}}{\\partial{R_i}\\partial{R_j}}\\Delta R_i\\Delta R_j$\n", + "\n", + "which, in matrix form reads:\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_{3N}\\}\\begin{bmatrix}{M_i}^{-1} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{P_{3N}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_{3N}\\}\\begin{bmatrix}{k_{ij}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}\\{\\Delta R_{3N}\\}^T$\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{P_i(\\sqrt{M_i})^{-1}\\}\\{P_i(\\sqrt{M_i})^{-1}\\}^T + \n", + "\\frac{1}{2}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}\\underbrace{\\begin{bmatrix}{k_{ij}(\\sqrt{M_iM_j})^{-1}} &&\\\\ && \\\\ &&\\\\ \\end{bmatrix}}_{\\text{Hessian matrix}}\\{\\Delta R_i(\\sqrt{M_i})^{-1}\\}^T$\n", + "\n", + "In the basis basis states of the Hessian matrix, the above equation can be written:\n", + "\n", + "\n", + "$H = V_0 + \\frac{1}{2}\\{\\pi_i\\}\\{\\pi_i\\}^T + \n", + "\\frac{1}{2}\\{\\delta\\rho_i\\}\\begin{bmatrix}{\\omega_i} &&\\\\ &\\ddots& \\\\ &&\\\\ \\end{bmatrix}\\{\\delta\\rho_i\\}^T$\n", + "\n", + "\n", + "where ${\\delta\\rho_i},{\\pi_i}$ are the mass normalized position and momentum vectors. The above equation corresponds to a set of **uncoupled harmonic oscillators**:\n", + "\n", + "$\\boxed{H = V_0 + \\frac{1}{2}\\sum_{\\alpha} \\Big( \\frac{\\pi_{\\alpha}^2}{2} + \\frac{\\omega_{\\alpha}2}{2}\\rho_{\\alpha}^2 \\Big)}$\n", + "\n", + "The **molden** file contains the eigenvalues and eigenvectors of the Hessian matrix. The eigenvectros corresponds to the atomic displacements and the eigenvalues are the vibrational frequencies. Your task is to devise a method to display the vibrational modes, making use of the *vibr_displacements* and *atoms*(ase.Atoms object) returned by the function *read_molden*. \n", + "\n", + "For the purpose, complete the skeleton function *get_trajectory*, which is initialized in a cell below, and make use of the ase.Atoms class, which is initialized with a list of atomic elements and their respective coordinates. \n", + "\n", + "**Hint**: Write the equation of motion (Lagrangian) for the equation above and find the time evolution of the atoms for a given normal mode." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Task 2\n", + "- Compare the vibrational frequencies of methanol with experiments (see paper) and the one of benzene with literature on the internet.\n", + "- Which kind of modes will correspond to stretching of CH and CC bonds?\n", + "- Try to animate some frequencies, and report the kind of mode corresponding to all peaks.\n", + "- In the methanol case, you can compare the result you obtained with the one with better basis set and convergence. \n", + "- Examine the differences between the file vib.c6h6.inp and the vib.c6h6.ref, and the difference in spectra. Discuss." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Funcitons:\n", + "\n", + "**read_molden(file):**\n", + "\n", + " input: \n", + " file - molden filename\n", + " return:\n", + " atoms - ase.Atom object\n", + " frequency - vibrational frequencies\n", + " vibr_displacements - vibrational atomic displacements in Angstrom \n", + " \n", + "**get_trajectory(mode):**\n", + "\n", + " input:\n", + " mode - mode number\n", + " return:\n", + " trajectory - trajectory of atomic displacements for specified mode " + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "def read_molden(file):\n", + " \n", + " with open(file) as f:\n", + " data = f.readlines()\n", + "\n", + " freq = []\n", + " info_atoms = [] # element, x, y, z\n", + " vibr_displacements = [] # [vibration_nr][coord]\n", + "\n", + " inten = []\n", + "\n", + "\n", + " section = ''\n", + " b2A=0.52917721067\n", + " # Parse the datafile\n", + " for line in data:\n", + " line = line.strip()\n", + "\n", + " # Are we entering into a new section?\n", + " if line[0] == '[':\n", + " section = line.strip('[]').lower()\n", + " continue\n", + "\n", + " if section == 'freq':\n", + " freq.append(float(line))\n", + "\n", + " if section == 'fr-coord':\n", + " el, x, y, z = line.split()\n", + " info_atoms.append([el, float(x)*b2A, float(y)*b2A, float(z)*b2A])\n", + "\n", + " if section == 'fr-norm-coord':\n", + " if line.startswith('vibration'):\n", + " vibr_displacements.append([])\n", + " continue\n", + " coords = [float(x) for x in line.split()]\n", + " vibr_displacements[-1].append(coords)\n", + "\n", + " if section == 'int':\n", + " inten.append(float(line))\n", + "\n", + " vibr_displacements = np.asanyarray(vibr_displacements)\n", + " info_atoms = np.asanyarray(info_atoms)\n", + " atoms = Atoms(info_atoms[:,0], info_atoms[:,1:4])\n", + "\n", + " return atoms, freq, vibr_displacements" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "def get_trajectory(mode):\n", + " enhance_disp = 2.0\n", + " time_arr = np.linspace(0.0, 2*np.pi, 20)\n", + "\n", + " trajectory = []\n", + " for time in time_arr:\n", + " vibr_atoms = Atoms(a.get_chemical_symbols(), a.positions+enhance_disp*np.sin(time)*vibr_displacements[mode])\n", + " trajectory.append(vibr_atoms)\n", + " return trajectory" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Read molden file " + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "file = \"./C6H6-VIBRATIONS-1.ref.mol\"\n", + "a, freq, vibr_displacements = read_molden(file)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## View atoms at equilibrium" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "e2d2a73120ff458f8f0a89ad84291be5", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget()" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "nglview.show_ase(a)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Plot spectrum" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0.5, 0, 'Energy [cm$^{-1}$]')" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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\n", + "text/plain": [ + "
" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.figure(figsize=(10,5))\n", + "plt.vlines(freq,np.zeros(len(freq)),np.ones(len(freq)))\n", + "plt.hlines(0,*plt.xlim())\n", + "plt.xlabel('Energy [cm$^{-1}$]',fontsize=12)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Visualize vibrational mode" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "53ec27b096d64227a5bd6629d2c0f71f", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "NGLWidget(count=20)" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "d5b6f72fb8174a48b82cd0a04028708c", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "Tab(children=(Box(children=(Box(children=(Box(children=(Label(value='step'), IntSlider(value=1, min=-100)), la…" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "mode = 3\n", + "trajectory = get_trajectory(mode)\n", + "nglv = nglview.show_asetraj(trajectory, gui=True)\n", + "nglv" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.7.1" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/Exercises/Exercise-8/mdc6h6.inp b/Exercises/Exercise-8/mdc6h6.inp new file mode 100755 index 0000000000000000000000000000000000000000..8ab6294a7f0dbfb8c8084e4b3416edae0c65cc09 --- /dev/null +++ b/Exercises/Exercise-8/mdc6h6.inp @@ -0,0 +1,108 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + &MGRID + CUTOFF 500 + &END MGRID + &QS +! use density functional tight binding methos to calculate energy and forces + METHOD DFTB + &DFTB +! use of self-consistent method + SELF_CONSISTENT F +! dispersion correction + DISPERSION F +! Assume orthogonal basis set + ORTHOGONAL_BASIS F +! Use Ewald type method instead of direct sum for Coulomb interaction + DO_EWALD F +! Specify file that contains the names of Slater-Koster tables +! distance dependent interaction parameter file + &PARAMETER + PARAM_FILE_PATH ./dftb_params/scc + PARAM_FILE_NAME scc_parameter +! Name of file with UFF parameters that will be used for the dispersion correction + UFF_FORCE_FIELD uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF +! Generate an atomic density using the atomic code + SCF_GUESS ATOMIC + EPS_SCF 3.0E-7 + MAX_SCF 2000 +! The orbital transformation (OT) method is a direct minimisation scheme that allows for efficient wave function optimisation + &OT +! Type of preconditioner to be used with all minimization schemes. +! Based on H-eS cholesky inversion, efficiencient and cheaper to construct. Recommended for large systems. + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER CG + &END + &END SCF + &PRINT + &MOMENTS + PERIODIC FALSE + &EACH + MD 1 + &END + MAX_MOMENT 1 + FILENAME =dipolec6h6.traj + &END MOMENTS + &END + + &END DFT + + &SUBSYS + &CELL + ABC [angstrom] 9 9 5 + PERIODIC NONE + &END +! geometry file in xyz format + &TOPOLOGY + COORD_FILE_NAME ./optc6h6.xyz + COORDINATE xyz + &END + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT C6H6 +! type of calculation molecular dynamics + RUN_TYPE MD + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +! If atoms are moved during the calculation in a geometry optimization or a molecular dynamics simulation +! it is required to create a MOTION section that contains the information related to either of both. +&MOTION + &MD +! definition of microcanonical ensemble + ENSEMBLE NVE +! The length of an integration step + TIMESTEP 0.5 +! The number of MD steps to perform + STEPS 5000 +! The temperature in K used to initialize the velocities + TEMPERATURE 1200 + &PRINT + &ENERGY +! print energy after each N (=20 here) MD steps. + &EACH + MD 20 + &END + &END ENERGY + &PROGRAM_RUN_INFO +! Level starting at which this proprety is printed + &EACH + MD 20 + &END + &END PROGRAM_RUN_INFO + &END PRINT + &END MD +&END MOTION +! external section : specifies an external input file where to take positions + +#&EXT_RESTART +! name of the restart file to be read +# RESTART_FILE_NAME C6H6-1.restart +#&END diff --git a/Exercises/Exercise-8/mdmet.inp b/Exercises/Exercise-8/mdmet.inp new file mode 100755 index 0000000000000000000000000000000000000000..c891fc709127545236057d07acb1c20721813fc9 --- /dev/null +++ b/Exercises/Exercise-8/mdmet.inp @@ -0,0 +1,106 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + &MGRID + CUTOFF 500 + &END MGRID + &QS +! use density functional tight binding methos to calculate energy and forces + METHOD DFTB + &DFTB +! use of self-consistent method + SELF_CONSISTENT F +! dispersion correction + DISPERSION F +! Assume orthogonal basis set + ORTHOGONAL_BASIS F +! Use Ewald type method instead of direct sum for Coulomb interaction + DO_EWALD F +! Specify file that contains the names of Slater-Koster tables +! distance dependent interaction parameter file + &PARAMETER + PARAM_FILE_PATH ./dftb_params/scc + PARAM_FILE_NAME scc_parameter +! Name of file with UFF parameters that will be used for the dispersion correction + UFF_FORCE_FIELD uff_table + &END PARAMETER + &END DFTB + &END QS + &SCF +! Generate an atomic density using the atomic code + SCF_GUESS ATOMIC + EPS_SCF 3.0E-7 + MAX_SCF 2000 +! The orbital transformation (OT) method is a direct minimisation scheme that allows for efficient wave function optimisation + &OT +! Type of preconditioner to be used with all minimization schemes. +! Based on H-eS cholesky inversion, efficiencient and cheaper to construct. Recommended for large systems. + PRECONDITIONER FULL_SINGLE_INVERSE + MINIMIZER CG + &END + &END SCF + &PRINT + &MOMENTS + PERIODIC FALSE + &EACH + MD 1 + &END + MAX_MOMENT 1 + FILENAME =dipolemet.traj + &END MOMENTS + &END + + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 7 7 7 + PERIODIC NONE + &END +! geometry file in xyz format + &TOPOLOGY + COORD_FILE_NAME ./optmet.xyz + COORDINATE xyz + &END + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT MET +! type of calculation molecular dynamics + RUN_TYPE MD + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +! If atoms are moved during the calculation in a geometry optimization or a molecular dynamics simulation +! it is required to create a MOTION section that contains the information related to either of both. +&MOTION + &MD +! definition of microcanonical ensemble + ENSEMBLE NVE +! The length of an integration step + TIMESTEP 0.5 +! The number of MD steps to perform + STEPS 5000 +! The temperature in K used to initialize the velocities + TEMPERATURE 1200 + &PRINT + &ENERGY +! print energy after each N (=20 here) MD steps. + &EACH + MD 20 + &END + &END ENERGY +! Level starting at which this proprety is printed + &PROGRAM_RUN_INFO + &EACH + MD 20 + &END + &END PROGRAM_RUN_INFO + &END PRINT + &END MD +&END MOTION +! external section : specifies an external input file where to take positions +#&EXT_RESTART +! name of the restart file to be read +# RESTART_FILE_NAME MET-1.restart +#&END diff --git a/Exercises/Exercise-8/optc6h6.inp b/Exercises/Exercise-8/optc6h6.inp new file mode 100755 index 0000000000000000000000000000000000000000..442c6d6a3a93638b9ba0f2bc60ff824b636b96b8 --- /dev/null +++ b/Exercises/Exercise-8/optc6h6.inp @@ -0,0 +1,103 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME ./BASIS_MOLOPT + POTENTIAL_FILE_NAME ./GTH_POTENTIALS + &PRINT + &MOMENTS + PERIODIC FALSE + &END + &END + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + &END QS + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &MGRID + CUTOFF 350 + NGRIDS 5 + &END + &SCF + MAX_SCF 100 + SCF_GUESS RESTART + EPS_SCF 1.0E-6 + &DIAGONALIZATION + ALGORITHM STANDARD + + &END + &OUTER_SCF + MAX_SCF 15 + EPS_SCF 1.0E-6 + &END +! number of unoccupied states required for XAS + ADDED_MOS 40 + &PRINT + &RESTART + &EACH + QS_SCF 0 + GEO_OPT 1 + &END + ADD_LAST NUMERIC + FILENAME RESTART + &END + &RESTART_HISTORY OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 9 9 5 + &END + &TOPOLOGY + COORD_FILE_NAME ./optc6h6.xyz + COORDINATE xyz + &END + &KIND C + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT C6H6 + RUN_TYPE GEO_OPT + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +&MOTION + &GEO_OPT +! to calculate vibrational spectrum tight convergence is required because frequencies are very sensitive to force constant + MAX_FORCE 0.00005 + MAX_ITER 1600 + OPTIMIZER BFGS + &BFGS + &END + &END +&END +! setup parameters to perform a Normal Modes analysis +&VIBRATIONAL_ANALYSIS +! Calculation of the IR-Intensities. + INTENSITIES +! Specify the number of processors to be used per replica environment (for parallel runs) +! Specify the increment to be used to construct the HESSIAN with finite difference method + DX 0.001 + &PRINT + &PROGRAM_RUN_INFO ON + &END + &END +&END + diff --git a/Exercises/Exercise-8/optc6h6.out b/Exercises/Exercise-8/optc6h6.out new file mode 100644 index 0000000000000000000000000000000000000000..a94aa74968f23067273c195cb4f4892993682b28 --- /dev/null +++ b/Exercises/Exercise-8/optc6h6.out @@ -0,0 +1,593 @@ + DBCSR| Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogenous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + + + **** **** ****** ** PROGRAM STARTED AT 2019-04-11 17:58:09.503 + ***** ** *** *** ** PROGRAM STARTED ON nid04276 + ** **** ****** PROGRAM STARTED BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 18773 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/dpassero/Exercise-8 + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 scala + CP2K| pack acc smm_dnn smm dbcsr_acc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Apr 2 14:18:36 CEST 2019 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-6.1-CrayGNU-18.08-cuda-9.1 + CP2K| Data directory path /apps/daint/UES/jenkins/6.0.UP07/gpu/easybuild/sof + CP2K| Input file name optc6h6.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name ./BASIS_MOLOPT + GLOBAL| Potential file name ./GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name ./optc6h6.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name C6H6 + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type GEO_OPT + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Global print level LOW + GLOBAL| Total number of message passing processes 12 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65844884 65844884 65844884 65844884 + MEMORY| MemFree 59973572 59973572 59973944 59973913 + MEMORY| Buffers 19464 19464 19464 19464 + MEMORY| Cached 1561240 1560980 1561240 1561001 + MEMORY| Slab 188548 188316 188548 188335 + MEMORY| SReclaimable 24156 24060 24156 24068 + MEMORY| MemLikelyFree 61578432 61578432 61578448 61578446 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + *** WARNING in qs_environment.F:1142 :: More added MOs requested than *** + *** available. The full set of unoccupied MOs will be used. *** + + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 12 + - Shell sets: 12 + - Shells: 18 + - Primitive Cartesian functions: 84 + - Cartesian basis functions: 30 + - Spherical basis functions: 30 + + Maximum angular momentum of- Orbital basis functions: 1 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 100 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + added MOs 15 0 + -------------------------------------------------------- + Mixing method: DIRECT_P_MIXING + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + BFGS| Use rational function optimization for step estimation: NO + BFGS| Use model Hessian for initial guess: YES + BFGS| Restart Hessian: NO + BFGS| Trust radius: 0.472 + + ******************************************************************************* + *** STARTING GEOMETRY OPTIMIZATION *** + *** BFGS *** + ******************************************************************************* + + Number of electrons: 30 + Number of occupied orbitals: 15 + Number of molecular orbitals: 30 + + Number of orbital functions: 30 + Number of independent orbital functions: 30 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:263 :: User requested to restart the *** + *** wavefunction from the file named: C6H6-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 P_Mix/Diag. 0.40E+00 1.0 1.26119628 -35.4444081433 -3.54E+01 + 2 P_Mix/Diag. 0.40E+00 0.3 0.77829327 -36.2706232377 -8.26E-01 + 3 P_Mix/Diag. 0.40E+00 0.3 0.47416851 -36.7636725327 -4.93E-01 + 4 P_Mix/Diag. 0.40E+00 0.3 0.28700974 -37.0591359657 -2.95E-01 + 5 P_Mix/Diag. 0.40E+00 0.3 0.17317505 -37.2363432919 -1.77E-01 + 6 P_Mix/Diag. 0.40E+00 0.3 0.10432137 -37.3426492307 -1.06E-01 + 7 P_Mix/Diag. 0.40E+00 0.3 0.06279124 -37.4064271563 -6.38E-02 + 8 DIIS/Diag. 0.10E-03 0.3 0.03791247 -37.4446920774 -3.83E-02 + 9 DIIS/Diag. 0.63E-06 0.3 0.00000093 -37.5020871543 -5.74E-02 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -30.0000000006 -0.0000000006 + Core density on regular grids: 30.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000517778192 + Self energy of the core charge distribution: -88.47289131380761 + Core Hamiltonian energy: 28.91792454300401 + Hartree energy: 34.81486151602931 + Exchange-correlation energy: -12.76198707727428 + + Total energy: -37.50208715426665 + + outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -37.5020871543 + outer SCF loop converged in 1 iterations or 9 steps + + + ELECTRIC/MAGNETIC MOMENTS + Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 + Charges + Electronic= -30.00000000 Core= 30.00000000 Total= 0.00000000 + Dipoles are based on the traditional operator. + Dipole moment [Debye] + X= -0.00000257 Y= -0.00000578 Z= 0.00000000 Total= 0.00000633 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.502087154266320 + + + -------- Informations at step = 0 ------------ + Optimization Method = BFGS + Total Energy = -37.5020871543 + Used time = 3.630 + --------------------------------------------------- + + -------------------------- + OPTIMIZATION STEP: 1 + -------------------------- + + Number of electrons: 30 + Number of occupied orbitals: 15 + Number of molecular orbitals: 30 + + Number of orbital functions: 30 + Number of independent orbital functions: 30 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 P_Mix/Diag. 0.40E+00 0.2 0.00004367 -37.5020871458 -3.75E+01 + 2 P_Mix/Diag. 0.40E+00 0.3 0.00001632 -37.5020871473 -1.50E-09 + 3 DIIS/Diag. 0.16E-05 0.3 0.00000968 -37.5020871482 -9.19E-10 + 4 DIIS/Diag. 0.88E-06 0.3 0.00000039 -37.5020871496 -1.38E-09 + + *** SCF run converged in 4 steps *** + + + Electronic density on regular grids: -30.0000000006 -0.0000000006 + Core density on regular grids: 30.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000517855508 + Self energy of the core charge distribution: -88.47289131380761 + Core Hamiltonian energy: 28.91804534497684 + Hartree energy: 34.81477993702767 + Exchange-correlation energy: -12.76202629631910 + + Total energy: -37.50208714956712 + + outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -37.5020871496 + outer SCF loop converged in 1 iterations or 4 steps + + + ELECTRIC/MAGNETIC MOMENTS + Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 + Charges + Electronic= -30.00000000 Core= 30.00000000 Total= 0.00000000 + Dipoles are based on the traditional operator. + Dipole moment [Debye] + X= 0.00000141 Y= 0.00001103 Z= -0.00000000 Total= 0.00001112 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.502087149567615 + + + -------- Informations at step = 1 ------------ + Optimization Method = BFGS + Total Energy = -37.5020871496 + Real energy change = 0.0000000047 + Predicted change in energy = -0.0000000155 + Scaling factor = 0.0000000000 + Step size = 0.0001858808 + Trust radius = 0.4724315332 + Decrease in energy = NO + Used time = 1.419 + + Convergence check : + Max. step size = 0.0001858808 + Conv. limit for step size = 0.0030000000 + Convergence in step size = YES + RMS step size = 0.0000851791 + Conv. limit for RMS step = 0.0015000000 + Convergence in RMS step = YES + Max. gradient = 0.0000456938 + Conv. limit for gradients = 0.0000500000 + Conv. in gradients = YES + RMS gradient = 0.0000179393 + Conv. limit for RMS grad. = 0.0003000000 + Conv. in RMS gradients = YES + --------------------------------------------------- + + ******************************************************************************* + *** GEOMETRY OPTIMIZATION COMPLETED *** + ******************************************************************************* + + Reevaluating energy at the minimum + + Number of electrons: 30 + Number of occupied orbitals: 15 + Number of molecular orbitals: 30 + + Number of orbital functions: 30 + Number of independent orbital functions: 30 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 P_Mix/Diag. 0.40E+00 0.2 0.00000037 -37.5020871496 -3.75E+01 + + *** SCF run converged in 1 steps *** + + + Electronic density on regular grids: -30.0000000006 -0.0000000006 + Core density on regular grids: 30.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000517855508 + Self energy of the core charge distribution: -88.47289131380761 + Core Hamiltonian energy: 28.91804509977059 + Hartree energy: 34.81478015142110 + Exchange-correlation energy: -12.76202626550679 + + Total energy: -37.50208714956763 + + outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -37.5020871496 + outer SCF loop converged in 1 iterations or 1 steps + + + ELECTRIC/MAGNETIC MOMENTS + Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 + Charges + Electronic= -30.00000000 Core= 30.00000000 Total= -0.00000000 + Dipoles are based on the traditional operator. + Dipole moment [Debye] + X= 0.00000148 Y= 0.00001072 Z= -0.00000000 Total= 0.00001082 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -37.502087149567629 + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 1 x 30 x 1 2160 0.0% 100.0% 0.0% + flops 4 x 30 x 1 8640 0.0% 100.0% 0.0% + flops 1 x 30 x 4 8640 0.0% 100.0% 0.0% + flops 1 x 1 x 30 22680 0.0% 100.0% 0.0% + flops 4 x 30 x 4 34560 0.0% 100.0% 0.0% + flops 4 x 1 x 30 64800 0.0% 100.0% 0.0% + flops 1 x 4 x 30 90720 0.0% 100.0% 0.0% + flops 4 x 4 x 30 362880 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 595.080000E+03 0.0% 100.0% 0.0% + flops max/rank 90.720000E+03 0.0% 100.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 1548 0.0% 100.0% 0.0% + number of processed stacks 760 0.0% 100.0% 0.0% + average stack size 0.0 2.0 0.0 + marketing flops 540.000000E+03 + ------------------------------------------------------------------------------- + # multiplications 19 + max memory usage/rank 192.098304E+06 + # max total images/rank 3 + # max 3D layers 1 + # MPI messages exchanged 4560 + MPI messages size (bytes): + total size 1.368000E+06 + min size 0.000000E+00 + max size 3.600000E+03 + average size 300.000000E+00 + MPI breakdown and total messages size (bytes): + size <= 128 3750 0 + 128 < size <= 8192 810 1368000 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** + *** MPI ranks might lead to poor performance. *** + *** Used ranks: 12 *** + *** Suggested: 9 25 *** + + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 184 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 36 + MP_Bcast 106 3291767. + MP_Allreduce 500 537. + MP_Sync 21 + MP_Alltoall 993 682581. + MP_ISendRecv 1870 120656. + MP_Wait 3086 + MP_comm_split 16 + MP_ISend 912 252. + MP_IRecv 840 142. + MP_Recv 20 1332. + MP_Memory 1668 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + http://dx.doi.org/10.1002/jcc.10385 + + + Martyna, GJ; Tuckerman, ME. + JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). + A reciprocal space based method for treating long range interactions in + ab initio and force-field-based calculations in clusters. + http://dx.doi.org/10.1063/1.477923 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.126 0.350 6.379 6.380 + cp_geo_opt 1 2.0 0.000 0.000 5.459 5.459 + geoopt_bfgs 1 3.0 0.001 0.001 5.459 5.459 + cp_eval_at 3 4.0 0.000 0.000 5.441 5.442 + qs_forces 2 5.0 0.000 0.000 5.040 5.040 + qs_energies 3 5.7 0.000 0.000 5.000 5.002 + scf_env_do_scf 3 6.7 0.000 0.000 4.574 4.576 + scf_env_do_scf_inner_loop 14 7.9 0.001 0.002 4.574 4.576 + rebuild_ks_matrix 16 9.6 0.000 0.000 2.406 2.819 + qs_ks_build_kohn_sham_matrix 16 10.6 0.002 0.002 2.406 2.819 + qs_ks_update_qs_env 14 8.9 0.000 0.000 2.089 2.442 + qs_scf_new_mos 14 8.9 0.000 0.000 1.309 1.476 + pw_transfer 346 13.3 0.016 0.026 1.398 1.450 + qs_vxc_create 16 11.6 0.000 0.000 1.425 1.433 + xc_vxc_pw_create 16 12.6 0.012 0.015 1.425 1.432 + fft_wrap_pw1pw2 314 14.3 0.002 0.003 1.374 1.427 + qs_rho_update_rho 17 9.0 0.000 0.000 1.392 1.393 + calculate_rho_elec 17 10.0 0.519 0.985 1.392 1.393 + fft_wrap_pw1pw2_180 181 15.4 0.075 0.086 1.266 1.322 + fft3d_ps 314 16.3 0.440 0.621 1.161 1.231 + sum_up_and_integrate 16 11.6 0.003 0.003 0.796 1.207 + integrate_v_rspace 16 12.6 0.549 0.960 0.792 1.204 + density_rs2pw 17 11.0 0.001 0.001 0.819 1.008 + xc_rho_set_and_dset_create 16 13.6 0.007 0.008 0.692 0.995 + rs_pw_transfer 170 13.1 0.001 0.002 0.774 0.972 + cp_dbcsr_plus_fm_fm_t_native 18 10.7 0.000 0.000 0.938 0.951 + dbcsr_multiply_generic 19 11.6 0.001 0.001 0.935 0.949 + calculate_dm_sparse 16 9.9 0.000 0.000 0.928 0.940 + mp_waitall_1 3086 15.2 0.691 0.912 0.691 0.912 + multiply_cannon 19 12.6 0.007 0.010 0.883 0.898 + rs_pw_transfer_RS2PW_180 20 12.7 0.047 0.069 0.620 0.814 + mp_alltoall_z22v 314 18.3 0.648 0.784 0.648 0.784 + dbcsr_mm_multrec_init 19 13.6 0.000 0.000 0.733 0.738 + dbcsr_mm_csr_init 19 14.6 0.000 0.001 0.733 0.738 + dbcsr_mm_sched_init 19 15.6 0.000 0.000 0.733 0.737 + dbcsr_mm_accdrv_init 19 16.6 0.686 0.719 0.733 0.737 + xc_functional_eval 16 14.6 0.000 0.000 0.380 0.692 + pbe_lda_eval 16 15.6 0.379 0.692 0.379 0.692 + yz_to_x 136 16.8 0.023 0.031 0.506 0.615 + copy_dbcsr_to_fm 29 10.1 0.000 0.001 0.370 0.535 + mp_alltoall_i22 95 12.7 0.364 0.530 0.364 0.530 + dbcsr_desymmetrize_deep 29 11.1 0.001 0.001 0.361 0.526 + qs_ks_update_qs_env_forces 2 6.0 0.000 0.000 0.319 0.378 + dbcsr_finalize_lib 1 2.0 0.296 0.300 0.337 0.339 + parser_read_line 4122 4.0 0.001 0.003 0.276 0.300 + parser_read_line_low 9 5.2 0.005 0.015 0.275 0.299 + broadcast_input_information 9 6.2 0.000 0.000 0.269 0.295 + mp_bcast_i 55 5.6 0.263 0.290 0.263 0.290 + init_scf_run 3 6.7 0.000 0.000 0.286 0.286 + scf_env_initial_rho_setup 3 7.7 0.000 0.000 0.281 0.281 + topology_control 1 2.0 0.000 0.000 0.231 0.252 + coordinate_control 1 3.0 0.001 0.002 0.230 0.251 + coordinate_control_READ_COORDI 1 4.0 0.000 0.000 0.229 0.251 + read_coordinate_xyz 1 5.0 0.001 0.002 0.229 0.251 + potential_pw2rs 16 13.6 0.001 0.001 0.241 0.241 + x_to_yz 145 17.8 0.040 0.043 0.204 0.228 + wfi_extrapolate 3 8.7 0.000 0.000 0.186 0.186 + pw_gather_p 153 15.7 0.070 0.158 0.070 0.158 + qs_init_subsys 1 2.0 0.001 0.001 0.156 0.156 + qs_env_setup 1 3.0 0.000 0.000 0.153 0.153 + qs_env_rebuild_pw_env 6 6.0 0.000 0.000 0.153 0.153 + pw_env_rebuild 1 5.0 0.000 0.001 0.153 0.153 + pw_grid_setup 6 6.0 0.001 0.002 0.137 0.137 + pw_grid_setup_internal 6 7.0 0.001 0.002 0.136 0.136 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 3 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-04-11 17:58:17.243 + ***** ** *** *** ** PROGRAM RAN ON nid04276 + ** **** ****** PROGRAM RAN BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 18773 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/dpassero/Exercise-8 diff --git a/Exercises/Exercise-8/optc6h6.xyz b/Exercises/Exercise-8/optc6h6.xyz new file mode 100755 index 0000000000000000000000000000000000000000..8beb908c92c1d2aa95e95a178fbb0046c40b7b4e --- /dev/null +++ b/Exercises/Exercise-8/optc6h6.xyz @@ -0,0 +1,14 @@ + 12 + i = 6, E = -37.5020871543 + C -0.0000167242 1.4241047795 0.0000000000 + H 0.0000117730 2.4812054687 0.0000000000 + C -1.2229203865 0.7083450062 0.0000000000 + H -2.1515061336 1.2169258310 0.0000000000 + C -1.2228578464 -0.7083475940 0.0000000000 + H -2.1514706966 -1.2168780517 0.0000000000 + C 0.0000162811 -1.4241567274 0.0000000000 + H -0.0000143972 -2.4812584194 0.0000000000 + C 1.2228735927 -0.7083177365 0.0000000000 + H 2.1514569212 -1.2168987582 0.0000000000 + C 1.2229035665 0.7083746665 0.0000000000 + H 2.1515177018 1.2169053411 0.0000000000 diff --git a/Exercises/Exercise-8/optmet.inp b/Exercises/Exercise-8/optmet.inp new file mode 100755 index 0000000000000000000000000000000000000000..6ade2bbc468bcd139aa5ed1b7e6705f919659614 --- /dev/null +++ b/Exercises/Exercise-8/optmet.inp @@ -0,0 +1,104 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME ./BASIS_MOLOPT + POTENTIAL_FILE_NAME ./GTH_POTENTIALS + &PRINT + &MOMENTS + PERIODIC FALSE + &END + &END + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + &END QS + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &MGRID + CUTOFF 350 + NGRIDS 5 + &END + &SCF + MAX_SCF 100 + SCF_GUESS RESTART + EPS_SCF 1.0E-6 + &DIAGONALIZATION + ALGORITHM STANDARD + &END + &OUTER_SCF + MAX_SCF 15 + EPS_SCF 1.0E-6 + &END + &PRINT + &RESTART + &EACH + QS_SCF 0 + GEO_OPT 1 + &END + ADD_LAST NUMERIC + FILENAME RESTART + &END + &RESTART_HISTORY OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 7 7 7 + &END + &TOPOLOGY + COORD_FILE_NAME ./optmet.xyz + COORDINATE xyz + &END + &KIND O + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT MET + RUN_TYPE GEO_OPT + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +&MOTION + &GEO_OPT +! to calculate vibrational spectrum tight convergence is required because frequencies are very sensitive to force constant + MAX_FORCE 0.00005 + MAX_ITER 1600 + OPTIMIZER BFGS + &BFGS + &END + &END +&END +! setup parameters to perform a Normal Modes analysis +&VIBRATIONAL_ANALYSIS +! Calculation of the IR-Intensities. + INTENSITIES +! Specify the number of processors to be used per replica environment (for parallel runs) +! Specify the increment to be used to construct the HESSIAN with finite difference method + DX 0.001 + &PRINT + &PROGRAM_RUN_INFO ON + &END + &END +&END + diff --git a/Exercises/Exercise-8/optmet.out b/Exercises/Exercise-8/optmet.out new file mode 100644 index 0000000000000000000000000000000000000000..8566be4068d65d12afd5f6b847ca62d3c7d96d01 --- /dev/null +++ b/Exercises/Exercise-8/optmet.out @@ -0,0 +1,661 @@ + DBCSR| Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogenous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + + + **** **** ****** ** PROGRAM STARTED AT 2019-04-11 19:08:46.344 + ***** ** *** *** ** PROGRAM STARTED ON nid03508 + ** **** ****** PROGRAM STARTED BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 28913 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/dpassero/Exercise-8 + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 scala + CP2K| pack acc smm_dnn smm dbcsr_acc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Apr 2 14:18:36 CEST 2019 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-6.1-CrayGNU-18.08-cuda-9.1 + CP2K| Data directory path /apps/daint/UES/jenkins/6.0.UP07/gpu/easybuild/sof + CP2K| Input file name optmet.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name ./BASIS_MOLOPT + GLOBAL| Potential file name ./GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name ./optmet.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name MET + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type GEO_OPT + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Global print level LOW + GLOBAL| Total number of message passing processes 12 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65844884 65844884 65844884 65844884 + MEMORY| MemFree 60872920 60872920 60872920 60872920 + MEMORY| Buffers 18416 18416 18416 18416 + MEMORY| Cached 1681288 1681288 1681288 1681288 + MEMORY| Slab 188328 188328 188328 188328 + MEMORY| SReclaimable 23260 23260 23260 23260 + MEMORY| MemLikelyFree 62595884 62595884 62595884 62595884 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 6 + - Shell sets: 6 + - Shells: 8 + - Primitive Cartesian functions: 42 + - Cartesian basis functions: 12 + - Spherical basis functions: 12 + + Maximum angular momentum of- Orbital basis functions: 1 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 100 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Mixing method: DIRECT_P_MIXING + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + BFGS| Use rational function optimization for step estimation: NO + BFGS| Use model Hessian for initial guess: YES + BFGS| Restart Hessian: NO + BFGS| Trust radius: 0.472 + + ******************************************************************************* + *** STARTING GEOMETRY OPTIMIZATION *** + *** BFGS *** + ******************************************************************************* + + Number of electrons: 14 + Number of occupied orbitals: 7 + Number of molecular orbitals: 7 + + Number of orbital functions: 12 + Number of independent orbital functions: 12 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:263 :: User requested to restart the *** + *** wavefunction from the file named: MET-RESTART.wfn. This file does not *** + *** exist. Please check the existence of the file or change properly the *** + *** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 P_Mix/Diag. 0.40E+00 0.8 1.19814446 -23.0588266866 -2.31E+01 + 2 P_Mix/Diag. 0.40E+00 0.1 0.72512543 -23.4464559710 -3.88E-01 + 3 P_Mix/Diag. 0.40E+00 0.1 0.44642153 -23.6662351994 -2.20E-01 + 4 P_Mix/Diag. 0.40E+00 0.1 0.27233331 -23.7958110150 -1.30E-01 + 5 P_Mix/Diag. 0.40E+00 0.1 0.16453674 -23.8729082007 -7.71E-02 + 6 P_Mix/Diag. 0.40E+00 0.1 0.09895461 -23.9189636339 -4.61E-02 + 7 DIIS/Diag. 0.13E-02 0.1 0.05933413 -23.9465311012 -2.76E-02 + 8 DIIS/Diag. 0.81E-04 0.1 0.00017955 -23.9878005903 -4.13E-02 + 9 DIIS/Diag. 0.38E-03 0.1 0.00022936 -23.9878004626 1.28E-07 + 10 DIIS/Diag. 0.22E-04 0.1 0.00001156 -23.9878005971 -1.34E-07 + 11 DIIS/Diag. 0.32E-05 0.1 0.00000348 -23.9878005972 -1.38E-10 + 12 DIIS/Diag. 0.95E-06 0.1 0.00000055 -23.9878005972 -5.54E-12 + + *** SCF run converged in 12 steps *** + + + Electronic density on regular grids: -13.9999999131 0.0000000869 + Core density on regular grids: 14.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000869 + Total charge density g-space grids: 0.0000000869 + + Overlap energy of the core charge distribution: 0.00000202767440 + Self energy of the core charge distribution: -60.50311084124164 + Core Hamiltonian energy: 18.63475815948878 + Hartree energy: 24.67961937269600 + Exchange-correlation energy: -6.79906931586306 + + Total energy: -23.98780059724553 + + outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -23.9878005972 + outer SCF loop converged in 1 iterations or 12 steps + + + ELECTRIC/MAGNETIC MOMENTS + Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 + Charges + Electronic= -14.00000000 Core= 14.00000000 Total= 0.00000000 + Dipoles are based on the traditional operator. + Dipole moment [Debye] + X= 1.66767103 Y= 1.94866550 Z= -0.00015052 Total= 2.56484384 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23.987800597245723 + + + -------- Informations at step = 0 ------------ + Optimization Method = BFGS + Total Energy = -23.9878005972 + Used time = 2.199 + --------------------------------------------------- + + -------------------------- + OPTIMIZATION STEP: 1 + -------------------------- + + Number of electrons: 14 + Number of occupied orbitals: 7 + Number of molecular orbitals: 7 + + Number of orbital functions: 12 + Number of independent orbital functions: 12 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 P_Mix/Diag. 0.40E+00 0.1 0.00010030 -23.9878006204 -2.40E+01 + 2 P_Mix/Diag. 0.40E+00 0.1 0.00005678 -23.9878006230 -2.58E-09 + 3 DIIS/Diag. 0.97E-06 0.1 0.00003308 -23.9878006245 -1.52E-09 + 4 DIIS/Diag. 0.13E-05 0.1 0.00000074 -23.9878006268 -2.25E-09 + + *** SCF run converged in 4 steps *** + + + Electronic density on regular grids: -13.9999999131 0.0000000869 + Core density on regular grids: 14.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000869 + Total charge density g-space grids: 0.0000000869 + + Overlap energy of the core charge distribution: 0.00000202750308 + Self energy of the core charge distribution: -60.50311084124164 + Core Hamiltonian energy: 18.63487263702385 + Hartree energy: 24.67952887196099 + Exchange-correlation energy: -6.79909332203260 + + Total energy: -23.98780062678632 + + outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -23.9878006268 + outer SCF loop converged in 1 iterations or 4 steps + + + ELECTRIC/MAGNETIC MOMENTS + Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 + Charges + Electronic= -14.00000000 Core= 14.00000000 Total= -0.00000000 + Dipoles are based on the traditional operator. + Dipole moment [Debye] + X= 1.66761194 Y= 1.94826720 Z= -0.00011068 Total= 2.56450281 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23.987800626787077 + + + -------- Informations at step = 1 ------------ + Optimization Method = BFGS + Total Energy = -23.9878006268 + Real energy change = -0.0000000295 + Predicted change in energy = -0.0000000250 + Scaling factor = 0.0000000000 + Step size = 0.0004330874 + Trust radius = 0.4724315332 + Decrease in energy = YES + Used time = 0.599 + + Convergence check : + Max. step size = 0.0004330874 + Conv. limit for step size = 0.0030000000 + Convergence in step size = YES + RMS step size = 0.0001594474 + Conv. limit for RMS step = 0.0015000000 + Convergence in RMS step = YES + Max. gradient = 0.0000604699 + Conv. limit for gradients = 0.0000500000 + Conv. for gradients = NO + RMS gradient = 0.0000214163 + Conv. limit for RMS grad. = 0.0003000000 + Conv. in RMS gradients = YES + --------------------------------------------------- + + -------------------------- + OPTIMIZATION STEP: 2 + -------------------------- + + Number of electrons: 14 + Number of occupied orbitals: 7 + Number of molecular orbitals: 7 + + Number of orbital functions: 12 + Number of independent orbital functions: 12 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 P_Mix/Diag. 0.40E+00 0.1 0.00006752 -23.9878006856 -2.40E+01 + 2 P_Mix/Diag. 0.40E+00 0.1 0.00003581 -23.9878006871 -1.48E-09 + 3 DIIS/Diag. 0.11E-05 0.1 0.00002060 -23.9878006879 -8.62E-10 + 4 DIIS/Diag. 0.11E-05 0.1 0.00000086 -23.9878006892 -1.27E-09 + + *** SCF run converged in 4 steps *** + + + Electronic density on regular grids: -13.9999999130 0.0000000870 + Core density on regular grids: 14.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000870 + Total charge density g-space grids: 0.0000000870 + + Overlap energy of the core charge distribution: 0.00000202702317 + Self energy of the core charge distribution: -60.50311084124164 + Core Hamiltonian energy: 18.63497483523027 + Hartree energy: 24.67945342206687 + Exchange-correlation energy: -6.79912013230000 + + Total energy: -23.98780068922134 + + outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -23.9878006892 + outer SCF loop converged in 1 iterations or 4 steps + + + ELECTRIC/MAGNETIC MOMENTS + Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 + Charges + Electronic= -14.00000000 Core= 14.00000000 Total= -0.00000000 + Dipoles are based on the traditional operator. + Dipole moment [Debye] + X= 1.66759329 Y= 1.94779660 Z= -0.00001678 Total= 2.56413318 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23.987800689222951 + + + -------- Informations at step = 2 ------------ + Optimization Method = BFGS + Total Energy = -23.9878006892 + Real energy change = -0.0000000624 + Predicted change in energy = -0.0000000486 + Scaling factor = 0.0000000000 + Step size = 0.0009303391 + Trust radius = 0.4724315332 + Decrease in energy = YES + Used time = 0.614 + + Convergence check : + Max. step size = 0.0009303391 + Conv. limit for step size = 0.0030000000 + Convergence in step size = YES + RMS step size = 0.0004071940 + Conv. limit for RMS step = 0.0015000000 + Convergence in RMS step = YES + Max. gradient = 0.0000307894 + Conv. limit for gradients = 0.0000500000 + Conv. in gradients = YES + RMS gradient = 0.0000157001 + Conv. limit for RMS grad. = 0.0003000000 + Conv. in RMS gradients = YES + --------------------------------------------------- + + ******************************************************************************* + *** GEOMETRY OPTIMIZATION COMPLETED *** + ******************************************************************************* + + Reevaluating energy at the minimum + + Number of electrons: 14 + Number of occupied orbitals: 7 + Number of molecular orbitals: 7 + + Number of orbital functions: 12 + Number of independent orbital functions: 12 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 P_Mix/Diag. 0.40E+00 0.1 0.00013006 -23.9878006771 -2.40E+01 + 2 P_Mix/Diag. 0.40E+00 0.1 0.00007585 -23.9878006821 -4.90E-09 + 3 DIIS/Diag. 0.14E-05 0.1 0.00004459 -23.9878006849 -2.89E-09 + 4 DIIS/Diag. 0.13E-05 0.1 0.00000149 -23.9878006892 -4.28E-09 + 5 DIIS/Diag. 0.21E-06 0.1 0.00000031 -23.9878006892 -3.05E-12 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -13.9999999130 0.0000000870 + Core density on regular grids: 14.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000870 + Total charge density g-space grids: 0.0000000870 + + Overlap energy of the core charge distribution: 0.00000202702317 + Self energy of the core charge distribution: -60.50311084124164 + Core Hamiltonian energy: 18.63497522174640 + Hartree energy: 24.67945307374792 + Exchange-correlation energy: -6.79912017049889 + + Total energy: -23.98780068922305 + + outer SCF iter = 1 RMS gradient = 0.00E+00 energy = -23.9878006892 + outer SCF loop converged in 1 iterations or 5 steps + + + ELECTRIC/MAGNETIC MOMENTS + Reference Point [Bohr] 0.00000000 0.00000000 0.00000000 + Charges + Electronic= -14.00000000 Core= 14.00000000 Total= 0.00000000 + Dipoles are based on the traditional operator. + Dipole moment [Debye] + X= 1.66759253 Y= 1.94779926 Z= -0.00001676 Total= 2.56413471 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -23.987800689223047 + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 1 x 7 x 1 672 0.0% 100.0% 0.0% + flops 1 x 7 x 4 1344 0.0% 100.0% 0.0% + flops 4 x 7 x 1 1344 0.0% 100.0% 0.0% + flops 4 x 7 x 4 2688 0.0% 0.0% 100.0% + flops 1 x 1 x 7 4340 0.0% 100.0% 0.0% + flops 1 x 4 x 7 6944 0.0% 100.0% 0.0% + flops 4 x 1 x 7 6944 0.0% 100.0% 0.0% + flops 4 x 4 x 7 20832 0.0% 0.0% 100.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 45.108000E+03 0.0% 47.9% 52.1% + flops max/rank 18.872000E+03 0.0% 26.4% 73.6% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 759 0.0% 86.2% 13.8% + number of processed stacks 550 0.0% 87.6% 12.4% + average stack size 0.0 1.4 1.5 + marketing flops 68.544000E+03 + ------------------------------------------------------------------------------- + # multiplications 34 + max memory usage/rank 183.361536E+06 + # max total images/rank 3 + # max 3D layers 1 + # MPI messages exchanged 8160 + MPI messages size (bytes): + total size 235.680000E+03 + min size 0.000000E+00 + max size 504.000000E+00 + average size 28.882353E+00 + MPI breakdown and total messages size (bytes): + size <= 128 7480 46720 + 128 < size <= 8192 680 188960 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** + *** MPI ranks might lead to poor performance. *** + *** Used ranks: 12 *** + *** Suggested: 9 25 *** + + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 175 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 60 + MP_Bcast 158 3307546. + MP_Allreduce 814 346. + MP_Sync 33 + MP_Alltoall 1564 589826. + MP_ISendRecv 3212 95447. + MP_Wait 5388 + MP_comm_split 28 + MP_ISend 1620 85. + MP_IRecv 1496 74. + MP_Recv 22 301. + MP_Memory 1432 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + http://dx.doi.org/10.1002/jcc.10385 + + + Martyna, GJ; Tuckerman, ME. + JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). + A reciprocal space based method for treating long range interactions in + ab initio and force-field-based calculations in clusters. + http://dx.doi.org/10.1063/1.477923 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.105 0.107 4.576 4.577 + cp_geo_opt 1 2.0 0.000 0.000 4.044 4.044 + geoopt_bfgs 1 3.0 0.001 0.001 4.044 4.044 + cp_eval_at 4 4.0 0.000 0.000 4.023 4.024 + qs_energies 4 5.8 0.000 0.000 3.750 3.752 + scf_env_do_scf 4 6.8 0.000 0.000 3.514 3.518 + scf_env_do_scf_inner_loop 25 7.8 0.001 0.003 3.514 3.517 + qs_forces 3 5.0 0.000 0.000 3.397 3.397 + rebuild_ks_matrix 28 9.5 0.000 0.000 1.818 2.200 + qs_ks_build_kohn_sham_matrix 28 10.5 0.003 0.003 1.818 2.200 + qs_ks_update_qs_env 25 8.8 0.000 0.000 1.613 1.946 + qs_scf_new_mos 25 8.8 0.000 0.000 1.105 1.208 + qs_vxc_create 28 11.5 0.001 0.001 1.172 1.177 + xc_vxc_pw_create 28 12.5 0.018 0.020 1.172 1.177 + pw_transfer 599 13.2 0.023 0.028 0.940 0.981 + fft_wrap_pw1pw2 543 14.3 0.003 0.004 0.905 0.947 + qs_rho_update_rho 29 8.9 0.000 0.000 0.899 0.900 + calculate_rho_elec 29 9.9 0.199 0.539 0.898 0.900 + fft_wrap_pw1pw2_180 314 15.3 0.103 0.116 0.845 0.886 + sum_up_and_integrate 28 11.5 0.004 0.004 0.468 0.849 + integrate_v_rspace 28 12.5 0.211 0.593 0.464 0.845 + xc_rho_set_and_dset_create 28 13.5 0.012 0.013 0.780 0.806 + dbcsr_multiply_generic 34 11.6 0.001 0.002 0.758 0.764 + cp_dbcsr_plus_fm_fm_t_native 31 10.6 0.000 0.000 0.753 0.761 + density_rs2pw 29 10.9 0.001 0.001 0.645 0.754 + calculate_dm_sparse 28 9.8 0.000 0.000 0.743 0.751 + multiply_cannon 34 12.6 0.011 0.012 0.726 0.732 + rs_pw_transfer 292 13.1 0.002 0.002 0.618 0.728 + fft3d_ps 543 16.3 0.431 0.453 0.639 0.697 + dbcsr_mm_multrec_init 34 13.6 0.000 0.000 0.618 0.623 + dbcsr_mm_csr_init 34 14.6 0.000 0.000 0.618 0.623 + dbcsr_mm_sched_init 34 15.6 0.000 0.000 0.618 0.622 + dbcsr_mm_accdrv_init 34 16.6 0.618 0.622 0.618 0.622 + mp_waitall_1 5388 15.1 0.456 0.563 0.456 0.563 + rs_pw_transfer_RS2PW_180 33 12.6 0.060 0.065 0.441 0.552 + xc_functional_eval 28 14.5 0.000 0.000 0.474 0.499 + pbe_lda_eval 28 15.5 0.474 0.499 0.474 0.499 + copy_dbcsr_to_fm 53 10.1 0.001 0.001 0.352 0.457 + dbcsr_desymmetrize_deep 53 11.1 0.001 0.001 0.342 0.447 + mp_alltoall_i22 143 12.4 0.340 0.445 0.340 0.445 + dbcsr_finalize_lib 1 2.0 0.290 0.295 0.307 0.308 + qs_ks_update_qs_env_forces 3 6.0 0.000 0.000 0.207 0.257 + potential_pw2rs 28 13.5 0.001 0.001 0.249 0.250 + mp_alltoall_z22v 543 18.3 0.122 0.215 0.122 0.215 + yz_to_x 233 16.8 0.033 0.037 0.099 0.171 + init_scf_run 4 6.8 0.000 0.000 0.165 0.165 + scf_env_initial_rho_setup 4 7.8 0.000 0.000 0.161 0.161 + rs_pw_transfer_PW2RS_180 31 15.1 0.092 0.095 0.126 0.131 + wfi_extrapolate 4 8.8 0.000 0.000 0.122 0.122 + x_to_yz 253 17.8 0.044 0.046 0.099 0.112 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-04-11 19:08:52.126 + ***** ** *** *** ** PROGRAM RAN ON nid03508 + ** **** ****** PROGRAM RAN BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 28913 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/dpassero/Exercise-8 diff --git a/Exercises/Exercise-8/optmet.xyz b/Exercises/Exercise-8/optmet.xyz new file mode 100755 index 0000000000000000000000000000000000000000..988cbf8996b39fbc68057587d62a99c7d7978713 --- /dev/null +++ b/Exercises/Exercise-8/optmet.xyz @@ -0,0 +1,8 @@ + 6 + i = 14, E = -23.9878005972 + C -0.0959049394 0.6754935103 0.0000187920 + O 0.0049689810 -0.8706956921 -0.0000011208 + H -1.1389299572 0.8693024513 -0.0000900065 + H 0.9855215972 -1.0953599610 -0.0000704011 + H 0.3557037080 1.0684982860 0.8764571752 + H 0.3558201671 1.0685335077 -0.8763559943 diff --git a/Exercises/Exercise-8/run_optc6h6 b/Exercises/Exercise-8/run_optc6h6 new file mode 100644 index 0000000000000000000000000000000000000000..e90985b2907393fcc4267a231377c3083526c325 --- /dev/null +++ b/Exercises/Exercise-8/run_optc6h6 @@ -0,0 +1,21 @@ +#!/bin/bash -l +# +# CP2K on Piz Daint: 64 nodes, 1 MPI task per node, 12 OpenMP threads per task +# +#SBATCH --job-name=bsse +#SBATCH --time=00:30:00 +#SBATCH --nodes=1 +#SBATCH --account=s904 +#SBATCH --partition=debug +#SBATCH --ntasks-per-node=12 +#SBATCH --cpus-per-task=1 +#SBATCH --constraint=gpu +#======================================== +# load modules and run simulation +module load daint-gpu +module load CP2K +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK +export CRAY_CUDA_MPS=1 +ulimit -s unlimited +srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK cp2k.psmp -i optc6h6.inp -o optc6h6.out + diff --git a/Exercises/Exercise-8/run_optmet b/Exercises/Exercise-8/run_optmet new file mode 100644 index 0000000000000000000000000000000000000000..28fe2e51436a52ff5812317a1fe797f56a83e2a0 --- /dev/null +++ b/Exercises/Exercise-8/run_optmet @@ -0,0 +1,21 @@ +#!/bin/bash -l +# +# CP2K on Piz Daint: 64 nodes, 1 MPI task per node, 12 OpenMP threads per task +# +#SBATCH --job-name=bsse +#SBATCH --time=00:30:00 +#SBATCH --nodes=1 +#SBATCH --account=s904 +#SBATCH --partition=debug +#SBATCH --ntasks-per-node=12 +#SBATCH --cpus-per-task=1 +#SBATCH --constraint=gpu +#======================================== +# load modules and run simulation +module load daint-gpu +module load CP2K +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK +export CRAY_CUDA_MPS=1 +ulimit -s unlimited +srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK cp2k.psmp -i optmet.inp -o optmet.out + diff --git a/Exercises/Exercise-8/run_vibc6h6 b/Exercises/Exercise-8/run_vibc6h6 new file mode 100644 index 0000000000000000000000000000000000000000..c2d1025a2847b02e29ba23b85400c899376584d9 --- /dev/null +++ b/Exercises/Exercise-8/run_vibc6h6 @@ -0,0 +1,20 @@ +#!/bin/bash -l +# +# CP2K on Piz Daint: 64 nodes, 1 MPI task per node, 12 OpenMP threads per task +# +#SBATCH --job-name=bsse +#SBATCH --time=00:30:00 +#SBATCH --nodes=1 +#SBATCH --partition=debug +#SBATCH --ntasks-per-node=12 +#SBATCH --cpus-per-task=1 +#SBATCH --constraint=gpu +#======================================== +# load modules and run simulation +module load daint-gpu +module load CP2K +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK +export CRAY_CUDA_MPS=1 +ulimit -s unlimited +srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK cp2k.psmp -i vibc6h6.inp -o vibc6h6.out + diff --git a/Exercises/Exercise-8/run_vibmet b/Exercises/Exercise-8/run_vibmet new file mode 100644 index 0000000000000000000000000000000000000000..8f33bffccc8eeb0407baacafb19b2ffeb85224a3 --- /dev/null +++ b/Exercises/Exercise-8/run_vibmet @@ -0,0 +1,20 @@ +#!/bin/bash -l +# +# CP2K on Piz Daint: 64 nodes, 1 MPI task per node, 12 OpenMP threads per task +# +#SBATCH --job-name=bsse +#SBATCH --time=00:30:00 +#SBATCH --nodes=1 +#SBATCH --partition=debug +#SBATCH --ntasks-per-node=12 +#SBATCH --cpus-per-task=1 +#SBATCH --constraint=gpu +#======================================== +# load modules and run simulation +module load daint-gpu +module load CP2K +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK +export CRAY_CUDA_MPS=1 +ulimit -s unlimited +srun -n $SLURM_NTASKS --ntasks-per-node=$SLURM_NTASKS_PER_NODE -c $SLURM_CPUS_PER_TASK cp2k.psmp -i vibmet.inp -o vibmet.out + diff --git a/Exercises/Exercise-8/vibc6h6.inp b/Exercises/Exercise-8/vibc6h6.inp new file mode 100755 index 0000000000000000000000000000000000000000..0c9f5a9255c650f25fd79bc1afe1291c3e7045a3 --- /dev/null +++ b/Exercises/Exercise-8/vibc6h6.inp @@ -0,0 +1,102 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME ./BASIS_MOLOPT + POTENTIAL_FILE_NAME ./GTH_POTENTIALS + &PRINT + &MOMENTS + PERIODIC FALSE + &END + &END + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + &END QS + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &MGRID + CUTOFF 350 + NGRIDS 5 + &END + &SCF + MAX_SCF 100 + SCF_GUESS RESTART + EPS_SCF 1.0E-6 + &DIAGONALIZATION + ALGORITHM STANDARD + + &END + &OUTER_SCF + MAX_SCF 15 + EPS_SCF 1.0E-6 + &END + &PRINT + &RESTART + &EACH + QS_SCF 0 + GEO_OPT 1 + &END + ADD_LAST NUMERIC + FILENAME RESTART + &END + &RESTART_HISTORY OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 9 9 5 + &END + &TOPOLOGY + COORD_FILE_NAME ./optc6h6.xyz + COORDINATE xyz + &END + &KIND C + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT C6H6 + RUN_TYPE VIBRATIONAL_ANALYSIS + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +&MOTION + &GEO_OPT +! to calculate vibrational spectrum tight convergence is required because frequencies are very sensitive to force constant + MAX_FORCE 0.00005 + MAX_ITER 1600 + OPTIMIZER BFGS + &BFGS + &END + &END +&END +! setup parameters to perform a Normal Modes analysis +&VIBRATIONAL_ANALYSIS +! Calculation of the IR-Intensities. + INTENSITIES +! Specify the number of processors to be used per replica environment (for parallel runs) + NPROC_REP 16 +! Specify the increment to be used to construct the HESSIAN with finite difference method + DX 0.001 + &PRINT + &PROGRAM_RUN_INFO ON + &END + &END +&END + diff --git a/Exercises/Exercise-8/vibc6h6.out b/Exercises/Exercise-8/vibc6h6.out new file mode 100644 index 0000000000000000000000000000000000000000..2cea3a34ae60c2e32d9017fa7175944f9921fe46 --- /dev/null +++ b/Exercises/Exercise-8/vibc6h6.out @@ -0,0 +1,4496 @@ + DBCSR| Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 45 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogenous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + + + **** **** ****** ** PROGRAM STARTED AT 2019-04-11 17:35:39.413 + ***** ** *** *** ** PROGRAM STARTED ON nid03508 + ** **** ****** PROGRAM STARTED BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 19218 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/dpassero/Exercise-8 + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 scala + CP2K| pack acc smm_dnn smm dbcsr_acc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Apr 2 14:18:36 CEST 2019 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-6.1-CrayGNU-18.08-cuda-9.1 + CP2K| Data directory path /apps/daint/UES/jenkins/6.0.UP07/gpu/easybuild/sof + CP2K| Input file name vibc6h6.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name ./BASIS_MOLOPT + GLOBAL| Potential file name ./GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name ./optc6h6.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name C6H6 + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type VIBRATIONAL_ANALYSIS + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Global print level LOW + GLOBAL| Total number of message passing processes 4 + GLOBAL| Number of threads for this process 12 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65844884 65844884 65844884 65844884 + MEMORY| MemFree 62244520 62244520 63254576 62902927 + MEMORY| Buffers 21704 12332 21704 14970 + MEMORY| Cached 1348084 775120 1348084 971777 + MEMORY| Slab 164300 143432 164300 153271 + MEMORY| SReclaimable 22572 20256 22572 20909 + MEMORY| MemLikelyFree 63636880 63636880 64062284 63910583 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 12 + - Shell sets: 12 + - Shells: 18 + - Primitive Cartesian functions: 84 + - Cartesian basis functions: 30 + - Spherical basis functions: 30 + + Maximum angular momentum of- Orbital basis functions: 1 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 100 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Mixing method: DIRECT_P_MIXING + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + ******************************************************************************* + ******************************************************************************* + ** ** + ** # # # # # # ## ** + ** # # ### # ## ### #### ## # # ### # ** + ** # # # # # ## # # # # # # ## # # # # ** + ** ## # # # # # ## # # # # # # # ## # ** + ** ## # ### # # # ## # ## # # # # ### ** + ** ** + ** ## ## # ** + ** # # # # ### # # # ### ### ** + ** # # ## # # # # # # ## # ## ** + ** #### # # # ## # ### ## # ## N. Replicas: 1 ** + ** # # # # # # ### # ### # ### N. Procs/Rep: 4 ** + ** ## ** + ** T. Laino and F. Schiffmann ** + ** 2008 - 2015 ** + ******************************************************************************* + ******************************************************************************* + + REPLICA| layout of the replica grid, number of groups 1 + REPLICA| layout of the replica grid, size of each group 4 + REPLICA| MPI process to grid (group,rank) correspondence: + ( 0 : 0, 0) ( 1 : 0, 1) ( 2 : 0, 2) ( 3 : 0, 3) + + VIB| Vibrational Analysis Info + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X + DX + VIB| Total Energy: -37.502086794 + VIB| ATOM X Y Z + VIB| C -0.000728827 0.000016448 0.000000000 + VIB| H 0.000063580 -0.000001942 0.000000000 + VIB| C 0.000350732 0.000059032 0.000000000 + VIB| H 0.000022345 0.000010817 0.000000000 + VIB| C -0.000048550 0.000082367 0.000000000 + VIB| H 0.000003791 -0.000003196 0.000000000 + VIB| C 0.000068374 0.000036089 0.000000000 + VIB| H 0.000006804 0.000005670 0.000000000 + VIB| C -0.000031471 -0.000105084 0.000000000 + VIB| H 0.000000531 0.000009571 0.000000000 + VIB| C 0.000278759 -0.000087914 0.000000000 + VIB| H 0.000010421 -0.000021961 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Y + DY + VIB| Total Energy: -37.502086714 + VIB| ATOM X Y Z + VIB| C 0.000009091 -0.000896843 0.000000000 + VIB| H -0.000005475 0.000478569 0.000000000 + VIB| C 0.000175456 0.000193355 0.000000000 + VIB| H -0.000012681 -0.000022600 0.000000000 + VIB| C 0.000020974 0.000032141 0.000000000 + VIB| H 0.000002762 0.000004016 0.000000000 + VIB| C -0.000009549 0.000034344 0.000000000 + VIB| H 0.000005797 -0.000011365 0.000000000 + VIB| C -0.000031897 0.000015101 0.000000000 + VIB| H 0.000003755 0.000013174 0.000000000 + VIB| C -0.000165135 0.000176619 0.000000000 + VIB| H 0.000006899 -0.000013204 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z + DZ + VIB| Total Energy: -37.502087063 + VIB| ATOM X Y Z + VIB| C 0.000009091 0.000015918 -0.000181778 + VIB| H -0.000005486 -0.000002027 0.000051126 + VIB| C 0.000041518 -0.000005749 0.000078722 + VIB| H 0.000003169 -0.000010305 -0.000005392 + VIB| C -0.000014057 -0.000002856 -0.000006337 + VIB| H 0.000004952 -0.000001359 -0.000008643 + VIB| C -0.000009539 0.000035993 0.000009364 + VIB| H 0.000005796 0.000005770 0.000000779 + VIB| C 0.000003136 -0.000019916 -0.000006337 + VIB| H 0.000001553 0.000007806 -0.000008643 + VIB| C -0.000031190 -0.000022478 0.000078722 + VIB| H -0.000008949 -0.000000908 -0.000005390 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X + DX + VIB| Total Energy: -37.502087113 + VIB| ATOM X Y Z + VIB| C 0.000078190 0.000016023 -0.000000001 + VIB| H -0.000076230 -0.000002060 0.000000000 + VIB| C 0.000039170 0.000028145 0.000000001 + VIB| H 0.000001079 -0.000010720 -0.000000000 + VIB| C -0.000008848 -0.000001146 -0.000000000 + VIB| H 0.000004500 -0.000000039 0.000000000 + VIB| C -0.000008534 0.000036021 0.000000000 + VIB| H 0.000005586 0.000005720 0.000000000 + VIB| C 0.000008428 -0.000021579 -0.000000000 + VIB| H 0.000001065 0.000006500 0.000000000 + VIB| C -0.000033492 -0.000056460 0.000000001 + VIB| H -0.000011026 -0.000000490 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y + DY + VIB| Total Energy: -37.502086917 + VIB| ATOM X Y Z + VIB| C 0.000009104 0.000494974 0.000000001 + VIB| H -0.000005494 -0.000471916 -0.000000000 + VIB| C 0.000038386 0.000004254 -0.000000001 + VIB| H 0.000002722 -0.000011974 0.000000000 + VIB| C -0.000012875 -0.000003990 0.000000000 + VIB| H 0.000004951 -0.000001553 -0.000000000 + VIB| C -0.000009547 0.000018832 -0.000000000 + VIB| H 0.000005797 -0.000000085 0.000000000 + VIB| C 0.000001953 -0.000021039 0.000000000 + VIB| H 0.000001563 0.000007607 -0.000000000 + VIB| C -0.000028061 -0.000012472 -0.000000001 + VIB| H -0.000008502 -0.000002577 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Z + DZ + VIB| Total Energy: -37.502087137 + VIB| ATOM X Y Z + VIB| C 0.000009104 0.000016033 0.000051126 + VIB| H -0.000005486 -0.000002059 -0.000034691 + VIB| C 0.000041475 -0.000005785 -0.000005617 + VIB| H 0.000003155 -0.000010297 0.000004948 + VIB| C -0.000014088 -0.000002866 -0.000008812 + VIB| H 0.000004974 -0.000001347 -0.000000035 + VIB| C -0.000009545 0.000035995 0.000000779 + VIB| H 0.000005796 0.000005755 0.000001758 + VIB| C 0.000003167 -0.000019909 -0.000008812 + VIB| H 0.000001538 0.000007814 -0.000000035 + VIB| C -0.000031164 -0.000022520 -0.000005618 + VIB| H -0.000008931 -0.000000897 0.000004948 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X + DX + VIB| Total Energy: -37.502086756 + VIB| ATOM X Y Z + VIB| C 0.000319051 0.000150258 -0.000000000 + VIB| H -0.000007815 -0.000005044 0.000000000 + VIB| C -0.000838447 0.000062759 0.000000000 + VIB| H 0.000383612 -0.000180207 0.000000000 + VIB| C 0.000125721 -0.000038223 -0.000000000 + VIB| H -0.000000497 0.000031024 0.000000000 + VIB| C -0.000044106 0.000000924 -0.000000000 + VIB| H 0.000011044 0.000004597 0.000000000 + VIB| C 0.000019733 0.000016890 -0.000000000 + VIB| H 0.000000510 0.000008793 0.000000000 + VIB| C 0.000041401 -0.000047739 0.000000000 + VIB| H -0.000007551 -0.000004742 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Y + DY + VIB| Total Energy: -37.502086760 + VIB| ATOM X Y Z + VIB| C 0.000074347 0.000215076 0.000000000 + VIB| H 0.000028463 0.000008058 -0.000000000 + VIB| C 0.000110652 -0.000783166 -0.000000000 + VIB| H -0.000168558 0.000152965 -0.000000000 + VIB| C 0.000021339 0.000363802 0.000000000 + VIB| H -0.000000350 0.000013930 0.000000000 + VIB| C -0.000094731 0.000070978 0.000000000 + VIB| H 0.000004094 0.000004629 -0.000000000 + VIB| C 0.000039909 0.000038085 0.000000000 + VIB| H 0.000002498 0.000008210 0.000000000 + VIB| C -0.000005925 -0.000092460 -0.000000000 + VIB| H -0.000012514 0.000001362 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009055 0.000015890 0.000078722 + VIB| H -0.000005486 -0.000001969 -0.000005617 + VIB| C 0.000041460 -0.000005733 -0.000181227 + VIB| H 0.000003224 -0.000010338 0.000051701 + VIB| C -0.000014081 -0.000002810 0.000079320 + VIB| H 0.000004960 -0.000001354 -0.000005971 + VIB| C -0.000009521 0.000036001 -0.000006334 + VIB| H 0.000005796 0.000005750 -0.000008811 + VIB| C 0.000003152 -0.000019910 0.000009848 + VIB| H 0.000001539 0.000007813 0.000000740 + VIB| C -0.000031179 -0.000022514 -0.000006471 + VIB| H -0.000008934 -0.000000900 -0.000008756 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: X + DX + VIB| Total Energy: -37.502086960 + VIB| ATOM X Y Z + VIB| C 0.000028401 0.000000048 0.000000001 + VIB| H -0.000007557 -0.000002390 -0.000000000 + VIB| C 0.000422757 -0.000177688 -0.000000001 + VIB| H -0.000391506 0.000166749 0.000000000 + VIB| C -0.000019497 0.000002451 0.000000001 + VIB| H 0.000003349 -0.000001010 -0.000000000 + VIB| C -0.000010650 0.000038187 -0.000000000 + VIB| H 0.000005328 0.000005758 0.000000000 + VIB| C 0.000002092 -0.000018960 0.000000000 + VIB| H 0.000003322 0.000007298 -0.000000000 + VIB| C -0.000029730 -0.000018941 -0.000000000 + VIB| H -0.000006197 -0.000001645 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Y + DY + VIB| Total Energy: -37.502087059 + VIB| ATOM X Y Z + VIB| C 0.000030174 0.000003599 -0.000000000 + VIB| H -0.000005908 -0.000003621 0.000000000 + VIB| C -0.000128612 0.000157541 0.000000000 + VIB| H 0.000179776 -0.000179715 -0.000000000 + VIB| C -0.000046444 0.000012423 -0.000000000 + VIB| H 0.000004618 -0.000003626 0.000000000 + VIB| C -0.000007727 0.000041382 0.000000000 + VIB| H 0.000004483 0.000005571 -0.000000000 + VIB| C 0.000004134 -0.000019504 -0.000000000 + VIB| H 0.000001030 0.000007842 0.000000000 + VIB| C -0.000027356 -0.000020247 0.000000000 + VIB| H -0.000008201 -0.000001707 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Z + DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009105 0.000015907 -0.000005393 + VIB| H -0.000005485 -0.000001938 0.000004948 + VIB| C 0.000041361 -0.000005717 0.000051701 + VIB| H 0.000003265 -0.000010358 -0.000035486 + VIB| C -0.000014053 -0.000002865 -0.000005968 + VIB| H 0.000004955 -0.000001357 0.000005039 + VIB| C -0.000009567 0.000035965 -0.000008642 + VIB| H 0.000005798 0.000005781 -0.000000035 + VIB| C 0.000003138 -0.000019907 0.000000741 + VIB| H 0.000001572 0.000007797 0.000001806 + VIB| C -0.000031139 -0.000022481 -0.000008755 + VIB| H -0.000008954 -0.000000911 -0.000000028 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X + DX + VIB| Total Energy: -37.502086700 + VIB| ATOM X Y Z + VIB| C -0.000025457 0.000050974 0.000000000 + VIB| H -0.000000239 -0.000000776 0.000000000 + VIB| C 0.000181274 0.000029572 -0.000000000 + VIB| H -0.000002302 -0.000042671 0.000000000 + VIB| C -0.000894045 -0.000071362 0.000000000 + VIB| H 0.000385420 0.000168535 0.000000000 + VIB| C 0.000300413 -0.000098368 -0.000000000 + VIB| H 0.000003467 0.000008858 0.000000000 + VIB| C 0.000075725 0.000005341 -0.000000000 + VIB| H 0.000002939 0.000011648 0.000000000 + VIB| C -0.000014565 -0.000059313 -0.000000000 + VIB| H -0.000009994 -0.000001895 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Y + DY + VIB| Total Energy: -37.502086758 + VIB| ATOM X Y Z + VIB| C 0.000094326 0.000050972 -0.000000000 + VIB| H -0.000003779 -0.000003116 -0.000000000 + VIB| C 0.000006055 0.000362191 0.000000000 + VIB| H 0.000008460 0.000005001 -0.000000000 + VIB| C -0.000083247 -0.000781708 -0.000000000 + VIB| H 0.000176447 0.000161962 -0.000000000 + VIB| C -0.000074537 0.000235142 -0.000000000 + VIB| H -0.000028123 0.000015718 0.000000000 + VIB| C -0.000022084 -0.000089912 0.000000000 + VIB| H 0.000005103 0.000010083 -0.000000000 + VIB| C -0.000067967 0.000035500 0.000000000 + VIB| H -0.000009866 -0.000000489 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009107 0.000015881 -0.000006336 + VIB| H -0.000005487 -0.000001926 -0.000008812 + VIB| C 0.000041487 -0.000005807 0.000079319 + VIB| H 0.000003160 -0.000010302 -0.000005968 + VIB| C -0.000014101 -0.000002885 -0.000181233 + VIB| H 0.000005010 -0.000001325 0.000051707 + VIB| C -0.000009566 0.000035985 0.000078722 + VIB| H 0.000005795 0.000005791 -0.000005616 + VIB| C 0.000003139 -0.000019887 -0.000006473 + VIB| H 0.000001552 0.000007807 -0.000008757 + VIB| C -0.000031142 -0.000022511 0.000009848 + VIB| H -0.000008967 -0.000000916 0.000000740 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X + DX + VIB| Total Energy: -37.502086962 + VIB| ATOM X Y Z + VIB| C 0.000007987 0.000013708 -0.000000000 + VIB| H -0.000005952 -0.000001928 0.000000000 + VIB| C 0.000036029 -0.000011119 0.000000001 + VIB| H 0.000001562 -0.000010647 -0.000000000 + VIB| C 0.000367243 0.000169039 -0.000000001 + VIB| H -0.000389693 -0.000178382 0.000000000 + VIB| C 0.000009724 0.000051859 0.000000001 + VIB| H 0.000003729 0.000006227 -0.000000000 + VIB| C 0.000004544 -0.000023494 -0.000000000 + VIB| H 0.000004304 0.000008542 0.000000000 + VIB| C -0.000032219 -0.000023450 0.000000000 + VIB| H -0.000007148 -0.000000383 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Y + DY + VIB| Total Energy: -37.502087064 + VIB| ATOM X Y Z + VIB| C 0.000007302 0.000021258 0.000000000 + VIB| H -0.000004173 -0.000002119 -0.000000000 + VIB| C 0.000073894 0.000009536 -0.000000001 + VIB| H 0.000003516 -0.000012580 0.000000000 + VIB| C 0.000156265 0.000160404 0.000000001 + VIB| H -0.000171909 -0.000170746 -0.000000000 + VIB| C -0.000030631 0.000023669 -0.000000001 + VIB| H 0.000006222 0.000004118 0.000000000 + VIB| C -0.000000692 -0.000017617 0.000000000 + VIB| H 0.000000827 0.000006993 -0.000000000 + VIB| C -0.000032140 -0.000022091 -0.000000000 + VIB| H -0.000008455 -0.000000887 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Z + DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009091 0.000015913 -0.000008643 + VIB| H -0.000005485 -0.000001962 -0.000000035 + VIB| C 0.000041499 -0.000005773 -0.000005970 + VIB| H 0.000003160 -0.000010300 0.000005039 + VIB| C -0.000014169 -0.000002913 0.000051706 + VIB| H 0.000005059 -0.000001299 -0.000035487 + VIB| C -0.000009545 0.000036009 -0.000005392 + VIB| H 0.000005797 0.000005751 0.000004948 + VIB| C 0.000003149 -0.000019917 -0.000008757 + VIB| H 0.000001546 0.000007810 -0.000000028 + VIB| C -0.000031175 -0.000022503 0.000000741 + VIB| H -0.000008932 -0.000000899 0.000001806 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: X + DX + VIB| Total Energy: -37.502086776 + VIB| ATOM X Y Z + VIB| C 0.000087006 0.000015898 0.000000000 + VIB| H -0.000004478 -0.000001949 -0.000000000 + VIB| C 0.000006938 -0.000090963 -0.000000000 + VIB| H 0.000002068 -0.000008498 0.000000000 + VIB| C 0.000295100 -0.000067703 -0.000000000 + VIB| H 0.000024223 -0.000022430 0.000000000 + VIB| C -0.000747455 0.000035336 -0.000000000 + VIB| H 0.000074862 0.000005877 0.000000000 + VIB| C 0.000313110 0.000045469 0.000000000 + VIB| H 0.000020851 0.000028906 -0.000000000 + VIB| C -0.000065712 0.000062698 -0.000000000 + VIB| H -0.000010033 -0.000002704 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: Y + DY + VIB| Total Energy: -37.502086735 + VIB| ATOM X Y Z + VIB| C 0.000009098 0.000014270 -0.000000000 + VIB| H -0.000005486 -0.000019070 0.000000000 + VIB| C 0.000006429 0.000029255 -0.000000000 + VIB| H 0.000005356 -0.000004928 -0.000000000 + VIB| C -0.000148306 0.000196316 0.000000000 + VIB| H 0.000020816 -0.000013652 -0.000000000 + VIB| C -0.000009554 -0.000875262 -0.000000000 + VIB| H 0.000005809 0.000484812 -0.000000000 + VIB| C 0.000137383 0.000179277 -0.000000000 + VIB| H -0.000014304 -0.000004491 0.000000000 + VIB| C 0.000003893 0.000012519 0.000000000 + VIB| H -0.000011135 0.000004471 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: Z + DZ + VIB| Total Energy: -37.502087063 + VIB| ATOM X Y Z + VIB| C 0.000009116 0.000015903 0.000009364 + VIB| H -0.000005487 -0.000001941 0.000000779 + VIB| C 0.000041467 -0.000005783 -0.000006335 + VIB| H 0.000003163 -0.000010301 -0.000008642 + VIB| C -0.000013995 -0.000002863 0.000078722 + VIB| H 0.000004935 -0.000001367 -0.000005392 + VIB| C -0.000009554 0.000035938 -0.000181779 + VIB| H 0.000005796 0.000005876 0.000051120 + VIB| C 0.000003093 -0.000019915 0.000078722 + VIB| H 0.000001566 0.000007799 -0.000005394 + VIB| C -0.000031134 -0.000022487 -0.000006335 + VIB| H -0.000008969 -0.000000916 -0.000008642 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 8 coordinate: X + DX + VIB| Total Energy: -37.502087125 + VIB| ATOM X Y Z + VIB| C 0.000010096 0.000015904 0.000000000 + VIB| H -0.000005696 -0.000001960 -0.000000000 + VIB| C 0.000046756 -0.000007459 -0.000000000 + VIB| H 0.000002686 -0.000011611 0.000000000 + VIB| C -0.000016415 -0.000036801 0.000000000 + VIB| H 0.000002901 -0.000000923 -0.000000000 + VIB| C 0.000059539 0.000035921 -0.000000000 + VIB| H -0.000064941 0.000005822 0.000000000 + VIB| C 0.000000830 0.000014023 0.000000000 + VIB| H -0.000000535 0.000007394 -0.000000000 + VIB| C -0.000025935 -0.000020810 -0.000000000 + VIB| H -0.000009397 0.000000415 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 8 coordinate: Y + DY + VIB| Total Energy: -37.502086924 + VIB| ATOM X Y Z + VIB| C 0.000009084 -0.000001216 -0.000000000 + VIB| H -0.000005484 -0.000007818 0.000000000 + VIB| C 0.000040295 -0.000006921 0.000000000 + VIB| H 0.000003169 -0.000010496 -0.000000000 + VIB| C -0.000010954 0.000007156 -0.000000000 + VIB| H 0.000005415 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REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: X + DX + VIB| Total Energy: -37.502086718 + VIB| ATOM X Y Z + VIB| C -0.000025443 -0.000019160 -0.000000000 + VIB| H -0.000000239 -0.000003115 0.000000000 + VIB| C 0.000058063 0.000031004 -0.000000000 + VIB| H 0.000002118 -0.000009316 0.000000000 + VIB| C 0.000058427 -0.000028080 0.000000000 + VIB| H 0.000006349 -0.000005189 0.000000000 + VIB| C 0.000299639 0.000169806 -0.000000000 + VIB| H 0.000003467 0.000002667 0.000000000 + VIB| C -0.000876674 0.000049936 0.000000000 + VIB| H 0.000382868 -0.000162759 0.000000000 + VIB| C 0.000108635 -0.000057967 -0.000000000 + VIB| H -0.000014401 0.000031483 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Y + DY + VIB| Total Energy: -37.502086741 + VIB| ATOM X Y Z + VIB| C -0.000076148 0.000050939 0.000000000 + VIB| H -0.000007192 -0.000003084 -0.000000000 + VIB| C 0.000078269 0.000052234 0.000000000 + VIB| H 0.000004108 -0.000009898 0.000000000 + VIB| C 0.000011184 -0.000072837 -0.000000000 + VIB| H 0.000001391 0.000000913 -0.000000000 + VIB| C 0.000055454 0.000235105 0.000000000 + VIB| H 0.000039713 0.000015750 -0.000000000 + VIB| C 0.000072314 -0.000798782 -0.000000000 + VIB| H -0.000169923 0.000171130 -0.000000000 + VIB| C 0.000004286 0.000345467 0.000000000 + VIB| H -0.000014251 0.000014396 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009127 0.000015916 -0.000006337 + VIB| H -0.000005489 -0.000001963 -0.000008812 + VIB| C 0.000041492 -0.000005775 0.000009848 + VIB| H 0.000003150 -0.000010296 0.000000740 + VIB| C -0.000014086 -0.000002875 -0.000006473 + VIB| H 0.000004970 -0.000001348 -0.000008756 + VIB| C -0.000009517 0.000036031 0.000078722 + VIB| H 0.000005797 0.000005742 -0.000005615 + VIB| C 0.000003225 -0.000019929 -0.000181234 + VIB| H 0.000001465 0.000007853 0.000051706 + VIB| C -0.000031183 -0.000022545 0.000079320 + VIB| H -0.000008943 -0.000000906 -0.000005969 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: X + DX + VIB| Total Energy: -37.502086959 + VIB| ATOM X Y Z + VIB| C 0.000007992 0.000018092 -0.000000000 + VIB| H -0.000005953 -0.000001956 0.000000000 + VIB| C 0.000040433 -0.000004828 0.000000000 + VIB| H 0.000004971 -0.000010810 -0.000000000 + VIB| C -0.000012637 0.000000703 -0.000000000 + VIB| H 0.000007754 -0.000002094 0.000000000 + VIB| C 0.000009741 0.000020150 0.000000001 + VIB| H 0.000003728 0.000005324 -0.000000000 + VIB| C 0.000383577 -0.000191194 -0.000000001 + VIB| H -0.000392362 0.000184239 0.000000000 + VIB| C -0.000036578 -0.000017211 0.000000001 + VIB| H -0.000010557 -0.000000559 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: Y + DY + VIB| Total Energy: -37.502087073 + VIB| ATOM X Y Z + VIB| C 0.000010915 0.000021294 0.000000000 + VIB| H -0.000006800 -0.000002140 -0.000000000 + VIB| C 0.000042478 -0.000005369 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0.000007852 -0.000035487 + VIB| C -0.000031160 -0.000022509 -0.000005970 + VIB| H -0.000008949 -0.000000907 0.000005039 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: X + DX + VIB| Total Energy: -37.502086683 + VIB| ATOM X Y Z + VIB| C 0.000318320 -0.000117898 -0.000000000 + VIB| H -0.000007814 0.000001145 0.000000000 + VIB| C 0.000113963 0.000019458 -0.000000000 + VIB| H 0.000004540 -0.000006463 0.000000000 + VIB| C 0.000002519 -0.000039651 -0.000000000 + VIB| H 0.000003908 -0.000002342 0.000000000 + VIB| C -0.000044081 0.000071042 0.000000000 + VIB| H 0.000011041 0.000006936 0.000000000 + VIB| C 0.000142942 0.000015573 -0.000000000 + VIB| H -0.000003912 -0.000024578 0.000000000 + VIB| C -0.000910996 -0.000092349 0.000000000 + VIB| H 0.000372384 0.000169646 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: Y + DY + VIB| Total Energy: -37.502086743 + VIB| ATOM X Y Z + VIB| C -0.000056143 0.000215113 -0.000000000 + VIB| H -0.000039438 0.000008025 0.000000000 + VIB| C 0.000016270 -0.000075758 0.000000000 + VIB| H 0.000006714 -0.000008025 -0.000000000 + VIB| C -0.000050854 0.000055128 0.000000000 + VIB| H 0.000004039 -0.000000939 0.000000000 + VIB| C 0.000075621 0.000071011 -0.000000000 + VIB| H 0.000007501 0.000004596 -0.000000000 + VIB| C -0.000032244 0.000346750 0.000000000 + VIB| H 0.000006853 0.000023091 -0.000000000 + VIB| C -0.000100340 -0.000799870 -0.000000000 + VIB| H 0.000162788 0.000162353 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009150 0.000015843 0.000078722 + VIB| H -0.000005488 -0.000001920 -0.000005618 + VIB| C 0.000041478 -0.000005748 -0.000006471 + VIB| H 0.000003161 -0.000010303 -0.000008756 + VIB| C -0.000014049 -0.000002869 0.000009848 + VIB| H 0.000004938 -0.000001364 0.000000740 + VIB| C -0.000009532 0.000035966 -0.000006334 + VIB| H 0.000005793 0.000005787 -0.000008811 + VIB| C 0.000003140 -0.000019850 0.000079319 + VIB| H 0.000001552 0.000007808 -0.000005970 + VIB| C -0.000031090 -0.000022466 -0.000181226 + VIB| H -0.000009044 -0.000000959 0.000051701 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 12 coordinate: X + DX + VIB| Total Energy: -37.502086948 + VIB| ATOM X Y Z + VIB| C 0.000028344 0.000031756 0.000000001 + VIB| H -0.000007551 -0.000001487 -0.000000000 + VIB| C 0.000042880 -0.000009361 -0.000000000 + VIB| H 0.000005982 -0.000009566 0.000000000 + VIB| C -0.000015125 -0.000003804 0.000000000 + VIB| H 0.000006795 -0.000000832 -0.000000000 + VIB| C -0.000010658 0.000033804 -0.000000000 + VIB| H 0.000005332 0.000005786 0.000000000 + VIB| C -0.000002298 -0.000025235 0.000000001 + VIB| H -0.000000049 0.000007459 -0.000000000 + VIB| C 0.000349313 0.000148770 -0.000000001 + VIB| H -0.000402856 -0.000177316 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 12 coordinate: Y + DY + VIB| Total Energy: -37.502087069 + VIB| ATOM X Y Z + VIB| C -0.000011976 0.000003581 -0.000000001 + VIB| H -0.000005064 -0.000003596 0.000000000 + VIB| C 0.000037653 -0.000003486 0.000000000 + VIB| H 0.000002438 -0.000011115 -0.000000000 + VIB| C -0.000015042 -0.000002448 -0.000000000 + VIB| H 0.000005450 -0.000001335 0.000000000 + VIB| C -0.000011343 0.000041346 0.000000000 + VIB| H 0.000007108 0.000005592 -0.000000000 + VIB| C 0.000035515 -0.000004618 -0.000000001 + VIB| H 0.000001905 0.000005529 0.000000000 + VIB| C 0.000138959 0.000140808 0.000000001 + VIB| H -0.000185576 -0.000170319 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 12 coordinate: Z + DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009090 0.000015918 -0.000005390 + VIB| H -0.000005486 -0.000001963 0.000004948 + VIB| C 0.000041492 -0.000005782 -0.000008756 + VIB| H 0.000003157 -0.000010298 -0.000000028 + VIB| C -0.000014079 -0.000002860 0.000000741 + VIB| H 0.000004973 -0.000001348 0.000001806 + VIB| C -0.000009551 0.000036003 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DY + VIB| Total Energy: -37.502086683 + VIB| ATOM X Y Z + VIB| C 0.000009106 0.000927128 -0.000000000 + VIB| H -0.000005498 -0.000480995 -0.000000000 + VIB| C -0.000092742 -0.000204942 -0.000000000 + VIB| H 0.000019012 0.000001999 0.000000000 + VIB| C -0.000049122 -0.000037890 0.000000000 + VIB| H 0.000007143 -0.000006734 -0.000000000 + VIB| C -0.000009534 0.000037628 -0.000000000 + VIB| H 0.000005796 0.000022886 0.000000000 + VIB| C 0.000038205 -0.000054946 -0.000000000 + VIB| H -0.000000646 0.000002434 -0.000000000 + VIB| C 0.000103082 -0.000221667 0.000000000 + VIB| H -0.000024806 0.000011389 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z - DZ + VIB| Total Energy: -37.502087063 + VIB| ATOM X Y Z + VIB| C 0.000009107 0.000015927 0.000181777 + VIB| H -0.000005487 -0.000002036 -0.000051126 + VIB| C 0.000041527 -0.000005753 -0.000078722 + VIB| H 0.000003156 -0.000010299 0.000005392 + VIB| C -0.000014066 -0.000002859 0.000006337 + VIB| H 0.000004953 -0.000001358 0.000008643 + VIB| C -0.000009533 0.000035994 -0.000009364 + VIB| H 0.000005796 0.000005764 -0.000000779 + VIB| C 0.000003147 -0.000019905 0.000006337 + VIB| H 0.000001545 0.000007809 0.000008643 + VIB| C -0.000031197 -0.000022486 -0.000078722 + VIB| H -0.000008951 -0.000000908 0.000005390 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X - DX + VIB| Total Energy: -37.502087124 + VIB| ATOM X Y Z + VIB| C -0.000059985 0.000015976 0.000000000 + VIB| H 0.000065256 -0.000002006 -0.000000000 + VIB| C 0.000043800 -0.000039706 -0.000000000 + VIB| H 0.000005245 -0.000009887 0.000000000 + VIB| C -0.000019291 -0.000004556 0.000000000 + VIB| H 0.000005411 -0.000002675 -0.000000000 + VIB| C -0.000010541 0.000035993 -0.000000000 + VIB| H 0.000006006 0.000005775 0.000000000 + VIB| C -0.000002124 -0.000018219 0.000000000 + VIB| H 0.000002024 0.000009118 -0.000000000 + VIB| C -0.000028810 0.000011439 -0.000000000 + VIB| H -0.000006889 -0.000001337 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y - DY + VIB| Total Energy: -37.502086921 + VIB| ATOM X Y Z + VIB| C 0.000009114 -0.000464586 -0.000000001 + VIB| H -0.000005480 0.000469429 0.000000000 + VIB| C 0.000044593 -0.000015769 0.000000000 + VIB| H 0.000003599 -0.000008628 -0.000000000 + VIB| C -0.000015250 -0.000001737 -0.000000000 + VIB| H 0.000004949 -0.000001167 0.000000000 + VIB| C -0.000009530 0.000053111 0.000000000 + VIB| H 0.000005795 0.000011635 -0.000000000 + VIB| C 0.000004336 -0.000018758 -0.000000000 + VIB| H 0.000001543 0.000008002 0.000000000 + VIB| C -0.000034269 -0.000032523 0.000000000 + VIB| H -0.000009401 0.000000760 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Z - DZ + VIB| Total Energy: -37.502087137 + VIB| ATOM X Y Z + VIB| C 0.000009094 0.000015994 -0.000051126 + VIB| H -0.000005487 -0.000002047 0.000034691 + VIB| C 0.000041491 -0.000005768 0.000005617 + VIB| H 0.000003167 -0.000010305 -0.000004948 + VIB| C -0.000014042 -0.000002854 0.000008812 + VIB| H 0.000004946 -0.000001361 0.000000035 + VIB| C -0.000009544 0.000035992 -0.000000779 + VIB| H 0.000005796 0.000005777 -0.000001758 + VIB| C 0.000003122 -0.000019903 0.000008812 + VIB| H 0.000001563 0.000007801 0.000000035 + VIB| C -0.000031151 -0.000022496 0.000005618 + VIB| H -0.000008960 -0.000000914 -0.000004948 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X - DX + VIB| Total Energy: -37.502086673 + VIB| ATOM X Y Z + VIB| C -0.000300100 -0.000117902 0.000000000 + VIB| H -0.000003158 0.000001149 -0.000000000 + VIB| C 0.000921289 -0.000075631 -0.000000000 + VIB| H -0.000378157 0.000160267 -0.000000000 + VIB| C -0.000153860 0.000032619 0.000000000 + VIB| H 0.000010415 -0.000033746 -0.000000000 + VIB| C 0.000024997 0.000071048 0.000000000 + VIB| H 0.000000550 0.000006932 -0.000000000 + VIB| C -0.000013432 -0.000056684 0.000000000 + VIB| H 0.000002593 0.000006823 -0.000000000 + VIB| C -0.000103634 0.000002715 -0.000000000 + VIB| H -0.000010333 0.000002929 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Y - DY + VIB| Total Energy: -37.502086767 + VIB| ATOM X Y Z + VIB| C -0.000055892 -0.000183194 -0.000000000 + VIB| H -0.000039406 -0.000011935 0.000000000 + VIB| C -0.000027699 0.000773080 0.000000000 + VIB| H 0.000174635 -0.000173622 0.000000000 + VIB| C -0.000049493 -0.000370831 -0.000000000 + VIB| H 0.000010265 -0.000016659 -0.000000000 + VIB| C 0.000075692 0.000000967 -0.000000000 + VIB| H 0.000007501 0.000006902 0.000000000 + VIB| C -0.000033639 -0.000077914 -0.000000000 + VIB| H 0.000000603 0.000007405 -0.000000000 + VIB| C -0.000056407 0.000047466 0.000000000 + VIB| H -0.000005377 -0.000003172 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z - DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009071 0.000015864 -0.000078722 + VIB| H -0.000005486 -0.000001924 0.000005617 + VIB| C 0.000041406 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VIB| ATOM X Y Z + VIB| C 0.000009087 0.000015929 0.000006336 + VIB| H -0.000005483 -0.000001970 0.000008812 + VIB| C 0.000041491 -0.000005830 -0.000079319 + VIB| H 0.000003160 -0.000010301 0.000005968 + VIB| C -0.000014134 -0.000002899 0.000181233 + VIB| H 0.000005058 -0.000001301 -0.000051707 + VIB| C -0.000009595 0.000036052 -0.000078722 + VIB| H 0.000005798 0.000005738 0.000005616 + VIB| C 0.000003152 -0.000019931 0.000006473 + VIB| H 0.000001550 0.000007810 0.000008757 + VIB| C -0.000031175 -0.000022496 -0.000009848 + VIB| H -0.000008924 -0.000000895 -0.000000740 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X - DX + VIB| Total Energy: -37.502086952 + VIB| ATOM X Y Z + VIB| C 0.000010212 0.000018092 0.000000000 + VIB| H -0.000005022 -0.000001968 -0.000000000 + VIB| C 0.000046928 -0.000000445 -0.000000001 + VIB| H 0.000004760 -0.000009952 0.000000000 + VIB| C -0.000394535 -0.000174133 0.000000001 + VIB| H 0.000398863 0.000175055 -0.000000000 + VIB| C 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particle: 6 coordinate: Z - DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009105 0.000015893 0.000008643 + VIB| H -0.000005487 -0.000001934 0.000000035 + VIB| C 0.000041484 -0.000005773 0.000005970 + VIB| H 0.000003161 -0.000010300 -0.000005039 + VIB| C -0.000014155 -0.000002911 -0.000051706 + VIB| H 0.000005040 -0.000001308 0.000035487 + VIB| C -0.000009536 0.000035977 0.000005392 + VIB| H 0.000005796 0.000005780 -0.000004948 + VIB| C 0.000003138 -0.000019898 0.000008757 + VIB| H 0.000001554 0.000007805 0.000000028 + VIB| C -0.000031145 -0.000022505 -0.000000741 + VIB| H -0.000008959 -0.000000912 -0.000001806 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: X - DX + VIB| Total Energy: -37.502086795 + VIB| ATOM X Y Z + VIB| C -0.000068808 0.000015894 -0.000000000 + VIB| H -0.000006495 -0.000001949 0.000000000 + VIB| C 0.000076032 0.000079438 0.000000000 + VIB| H 0.000004254 -0.000012103 -0.000000000 + VIB| C -0.000324030 0.000062515 0.000000000 + VIB| H -0.000014340 0.000019740 -0.000000000 + VIB| C 0.000728366 0.000035362 0.000000000 + VIB| H -0.000063269 0.000005853 -0.000000000 + VIB| C -0.000306020 -0.000084749 -0.000000000 + VIB| H -0.000017714 -0.000013273 0.000000000 + VIB| C 0.000003394 -0.000107686 0.000000000 + VIB| H -0.000007859 0.000000893 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: Y - DY + VIB| Total Energy: -37.502086662 + VIB| ATOM X Y Z + VIB| C 0.000009100 0.000017535 0.000000000 + VIB| H -0.000005486 0.000015197 -0.000000000 + VIB| C 0.000076512 -0.000040765 0.000000000 + VIB| H 0.000000966 -0.000015670 0.000000000 + VIB| C 0.000119928 -0.000201994 -0.000000000 + VIB| H -0.000010893 0.000010941 0.000000000 + VIB| C -0.000009536 0.000948762 0.000000000 + VIB| H 0.000005784 -0.000474742 0.000000000 + VIB| C -0.000130844 -0.000219047 0.000000000 + VIB| H 0.000017401 0.000020104 -0.000000000 + VIB| C -0.000066181 -0.000057491 -0.000000000 + VIB| H -0.000006755 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C 0.000024898 -0.000042569 0.000000000 + VIB| H 0.000004201 -0.000011286 -0.000000000 + VIB| C -0.000086642 0.000022376 -0.000000000 + VIB| H 0.000003564 0.000002483 -0.000000000 + VIB| C -0.000319481 -0.000098371 0.000000000 + VIB| H 0.000008126 0.000008862 -0.000000000 + VIB| C 0.000883094 -0.000088423 -0.000000000 + VIB| H -0.000378900 0.000177714 -0.000000000 + VIB| C -0.000170945 0.000012841 0.000000000 + VIB| H -0.000003489 -0.000033281 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Y - DY + VIB| Total Energy: -37.502086785 + VIB| ATOM X Y Z + VIB| C 0.000094295 -0.000019093 -0.000000000 + VIB| H -0.000003783 -0.000000812 0.000000000 + VIB| C 0.000004721 -0.000063764 0.000000000 + VIB| H 0.000002214 -0.000010703 -0.000000000 + VIB| C -0.000039301 0.000067101 0.000000000 + VIB| H 0.000008528 -0.000003622 0.000000000 + VIB| C -0.000074801 -0.000163196 -0.000000000 + VIB| H -0.000028149 -0.000004239 0.000000000 + VIB| C -0.000066006 0.000757508 0.000000000 + VIB| H 0.000173270 -0.000155459 0.000000000 + VIB| C -0.000066580 -0.000389167 0.000000000 + VIB| H -0.000003636 -0.000016186 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Z - DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009075 0.000015894 0.000006337 + VIB| H -0.000005486 -0.000001933 0.000008812 + VIB| C 0.000041478 -0.000005770 -0.000009848 + VIB| H 0.000003172 -0.000010306 -0.000000740 + VIB| C -0.000014045 -0.000002851 0.000006473 + VIB| H 0.000004949 -0.000001359 0.000008756 + VIB| C -0.000009500 0.000036005 -0.000078722 + VIB| H 0.000005796 0.000005787 0.000005615 + VIB| C 0.000003171 -0.000019947 0.000181234 + VIB| H 0.000001487 0.000007845 -0.000051706 + VIB| C -0.000031143 -0.000022554 -0.000079320 + VIB| H -0.000008946 -0.000000906 0.000005969 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: X - DX + VIB| Total Energy: -37.502086955 + VIB| ATOM X Y Z + VIB| C 0.000010204 0.000013708 0.000000000 + VIB| H -0.000005018 -0.000001941 -0.000000000 + VIB| C 0.000042538 -0.000006720 -0.000000000 + VIB| H 0.000001390 -0.000009791 0.000000000 + VIB| C -0.000015496 -0.000006424 0.000000000 + VIB| H 0.000002221 -0.000000615 -0.000000000 + VIB| C -0.000028850 0.000051847 -0.000000001 + VIB| H 0.000007867 0.000006208 0.000000000 + VIB| C -0.000378125 0.000152008 0.000000001 + VIB| H 0.000396212 -0.000169242 -0.000000000 + VIB| C -0.000025727 -0.000027816 -0.000000001 + VIB| H -0.000007334 -0.000001250 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: Y - DY + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000007281 0.000010512 -0.000000000 + VIB| H -0.000004173 -0.000001754 0.000000000 + VIB| C 0.000040496 -0.000006176 0.000000000 + VIB| H 0.000003682 -0.000010335 -0.000000000 + VIB| C -0.000017869 -0.000005117 -0.000000000 + VIB| H 0.000004215 -0.000000553 0.000000000 + VIB| C -0.000030621 0.000048297 0.000000000 + VIB| H 0.000006218 0.000007438 -0.000000000 + VIB| C 0.000173242 -0.000183222 -0.000000000 + VIB| H -0.000175064 0.000177228 0.000000000 + VIB| C 0.000001222 -0.000037791 0.000000000 + VIB| H -0.000008603 0.000001366 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: Z - DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009121 0.000015930 0.000008643 + VIB| H -0.000005488 -0.000001964 0.000000035 + VIB| C 0.000041492 -0.000005772 -0.000000741 + VIB| H 0.000003139 -0.000010290 -0.000001806 + VIB| C -0.000014085 -0.000002884 0.000008756 + VIB| H 0.000004968 -0.000001349 0.000000028 + VIB| C -0.000009551 0.000035988 0.000005395 + VIB| H 0.000005796 0.000005755 -0.000004948 + VIB| C 0.000003270 -0.000019963 -0.000051707 + VIB| H 0.000001447 0.000007865 0.000035487 + VIB| C -0.000031171 -0.000022499 0.000005970 + VIB| H -0.000008941 -0.000000903 -0.000005039 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: X - DX + VIB| Total Energy: -37.502086746 + VIB| ATOM X Y Z + VIB| C -0.000300874 0.000150255 0.000000000 + VIB| H -0.000003159 -0.000005040 -0.000000000 + VIB| C -0.000031077 -0.000031020 0.000000000 + VIB| H 0.000001775 -0.000014141 -0.000000000 + VIB| C -0.000030659 0.000033949 0.000000000 + VIB| H 0.000006008 -0.000000365 -0.000000000 + VIB| C 0.000025011 0.000000930 -0.000000000 + VIB| H 0.000000550 0.000004594 -0.000000000 + VIB| C -0.000136644 -0.000055269 0.000000000 + VIB| H 0.000007014 0.000040180 -0.000000000 + VIB| C 0.000848807 0.000046014 -0.000000000 + VIB| H -0.000389408 -0.000170796 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: Y - DY + VIB| Total Energy: -37.502086783 + VIB| ATOM X Y Z + VIB| C 0.000074083 -0.000183231 0.000000000 + VIB| H 0.000028436 -0.000011902 -0.000000000 + VIB| C 0.000066714 0.000064227 -0.000000000 + VIB| H -0.000000392 -0.000012576 0.000000000 + VIB| C 0.000022743 -0.000060864 0.000000000 + VIB| H 0.000005880 -0.000001771 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+ 30 H 0.000015 -0.000090 0.000026 0.000078 -0.000009 + 31 C 0.083524 0.065610 -0.234538 -0.286513 0.109092 + 32 C -0.155423 0.240276 0.206439 0.135612 -0.421428 + 33 C 0.000003 0.000035 0.000010 0.000006 0.000017 + 34 H -0.177336 0.152303 0.140429 0.002602 -0.115642 + 35 H 0.320263 -0.154522 -0.330079 -0.129704 0.141020 + 36 H -0.000001 -0.000060 -0.000033 -0.000016 -0.000030 + + 31 32 33 34 35 + 1 C -0.000008 -0.000036 -0.010429 0.006302 -0.000083 + 2 C -0.220055 0.203265 -0.000253 -0.000040 -0.036318 + 3 C -0.000001 0.000000 0.000001 -0.000000 0.000000 + 4 H 0.000017 -0.000011 0.000194 -0.000620 -0.000001 + 5 H 0.666839 -0.668116 0.000938 0.000090 0.108502 + 6 H 0.000012 -0.000011 -0.000001 0.000001 0.000002 + 7 C -0.006980 0.016222 0.133548 -0.116572 0.127983 + 8 C 0.010743 -0.015881 -0.078685 0.060277 -0.063861 + 9 C 0.000010 -0.000010 -0.000001 0.000002 0.000000 + 10 H 0.045634 -0.070513 -0.443213 0.389302 -0.417881 + 11 H -0.026350 0.037893 0.244978 -0.214001 0.228921 + 12 H -0.000016 0.000017 0.000017 -0.000016 0.000014 + 13 C -0.007246 -0.015625 0.118077 0.133652 -0.126904 + 14 C -0.010882 -0.015513 0.070577 0.070395 -0.063202 + 15 C -0.000010 0.000010 -0.000000 -0.000001 -0.000000 + 16 H 0.046569 0.068518 -0.391488 -0.445891 0.414170 + 17 H 0.026845 0.036806 -0.216515 -0.245316 0.226885 + 18 H 0.000021 -0.000022 0.000009 0.000012 -0.000008 + 19 C -0.000003 -0.000022 -0.009448 -0.007676 -0.000030 + 20 C 0.220432 0.202801 -0.000211 0.000022 -0.036741 + 21 C -0.000001 0.000006 -0.000006 -0.000010 0.000009 + 22 H 0.000003 -0.000037 0.000107 0.000663 -0.000024 + 23 H -0.668076 -0.666714 0.000836 -0.000130 0.109709 + 24 H 0.000004 -0.000033 -0.000000 0.000032 -0.000029 + 25 C 0.007149 0.016068 0.116135 0.134854 0.127647 + 26 C -0.010856 -0.015777 -0.069588 -0.071049 -0.063705 + 27 C -0.000002 -0.000019 -0.000001 0.000007 -0.000007 + 28 H -0.046232 -0.069932 -0.385123 -0.449961 -0.416647 + 29 H 0.026690 0.037558 0.213024 0.247540 0.228224 + 30 H -0.000011 0.000049 0.000029 -0.000018 0.000047 + 31 C 0.007036 -0.015406 0.135399 -0.117124 -0.125292 + 32 C 0.010779 -0.015433 0.079628 -0.060513 -0.062340 + 33 C -0.000002 0.000024 -0.000006 -0.000007 0.000006 + 34 H -0.045825 0.067813 -0.449312 0.391090 0.408819 + 35 H -0.026462 0.036455 -0.248342 0.214948 0.223991 + 36 H 0.000001 -0.000049 0.000019 0.000011 -0.000025 + + 36 + 1 C 0.000021 + 2 C -0.030028 + 3 C 0.000000 + 4 H -0.000001 + 5 H 0.070996 + 6 H 0.000001 + 7 C 0.127422 + 8 C -0.072325 + 9 C -0.000000 + 10 H -0.417610 + 11 H 0.227470 + 12 H 0.000015 + 13 C 0.127111 + 14 C 0.072167 + 15 C -0.000001 + 16 H -0.416599 + 17 H -0.226938 + 18 H 0.000011 + 19 C -0.000010 + 20 C 0.029919 + 21 C -0.000007 + 22 H 0.000005 + 23 H -0.070677 + 24 H 0.000003 + 25 C -0.126793 + 26 C 0.072014 + 27 C 0.000001 + 28 H 0.415518 + 29 H -0.226344 + 30 H -0.000006 + 31 C -0.127779 + 32 C -0.072491 + 33 C -0.000006 + 34 H 0.418784 + 35 H 0.228094 + 36 H 0.000000 + VIB| Frequencies after removal of the rotations and translations + VIB| Internal Low frequencies --- 4.4157 4.4630 6.9407 8.7439 + VIB| Internal Low frequencies --- 12.689 13.893 21.599 21.771 + VIB| Internal Low frequencies --- 22.180 23.612 26.894 27.354 + VIB| Internal Low frequencies --- 27.411 27.797 29.437 35.523 + VIB| Internal Low frequencies --- 35.766 37.020 41.701 48.497 + VIB| Internal Low frequencies --- 55.380 56.136 61.864 61.938 + VIB| Internal Low frequencies --- 278.73 281.39 288.97 289.09 + VIB| Internal Low frequencies --- 289.25 293.15 + + VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS + VIB| + VIB| 1 2 3 + VIB|Frequency (cm^-1) 461.196353 463.659154 578.210527 + VIB|Intensities 0.000003 0.000161 0.000000 + VIB|Red.Masses (a.u.) 2.896663 2.868849 5.970278 + VIB|Frc consts (a.u.) 0.000336 0.000339 0.001708 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 0.00 0.00 0.00 0.24 0.00 -0.38 0.00 + 2 H -0.00 -0.00 0.00 0.00 0.00 0.54 -0.00 -0.42 -0.00 + 3 C -0.00 0.00 -0.21 0.00 0.00 -0.12 -0.19 -0.03 -0.00 + 4 H -0.00 0.00 -0.46 -0.00 -0.00 -0.25 -0.06 0.21 -0.00 + 5 C -0.00 -0.00 0.21 0.00 -0.00 -0.12 -0.19 0.03 -0.00 + 6 H 0.00 0.00 0.46 0.00 0.00 -0.25 -0.06 -0.21 -0.00 + 7 C -0.00 -0.00 0.00 0.00 -0.00 0.24 -0.00 0.38 0.00 + 8 H -0.00 -0.00 0.00 0.00 -0.00 0.54 0.00 0.42 0.00 + 9 C 0.00 0.00 -0.21 -0.00 -0.00 -0.12 0.19 0.03 -0.00 + 10 H -0.00 0.00 -0.46 -0.00 0.00 -0.25 0.06 -0.21 0.00 + 11 C 0.00 0.00 0.21 -0.00 0.00 -0.12 0.19 -0.03 -0.00 + 12 H 0.00 0.00 0.45 -0.00 -0.00 -0.25 0.06 0.21 -0.00 + + + VIB| 4 5 6 + VIB|Frequency (cm^-1) 648.986879 781.804522 818.060026 + VIB|Intensities 0.000001 0.000004 0.008882 + VIB|Red.Masses (a.u.) 6.292539 3.432482 1.085163 + VIB|Frc consts (a.u.) 0.002858 0.003283 0.001244 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.15 -0.00 0.00 0.00 -0.00 0.19 -0.00 -0.00 -0.04 + 2 H 0.19 -0.00 0.00 -0.00 -0.00 0.36 -0.00 -0.00 0.41 + 3 C -0.24 0.23 -0.00 0.00 -0.00 -0.19 0.00 -0.00 -0.03 + 4 H -0.32 0.07 0.00 0.00 -0.00 -0.36 0.00 -0.00 0.41 + 5 C 0.24 0.23 0.00 0.00 0.00 0.19 0.00 0.00 -0.03 + 6 H 0.32 0.07 0.00 0.00 0.00 0.36 0.00 0.00 0.41 + 7 C 0.15 0.00 -0.00 -0.00 0.00 -0.19 -0.00 0.00 -0.04 + 8 H -0.19 0.00 0.00 0.00 0.00 -0.36 -0.00 0.00 0.41 + 9 C 0.24 -0.23 0.00 -0.00 0.00 0.19 -0.00 0.00 -0.03 + 10 H 0.32 -0.07 0.00 -0.00 0.00 0.36 -0.00 -0.00 0.41 + 11 C -0.24 -0.23 -0.00 -0.00 0.00 -0.19 -0.00 -0.00 -0.03 + 12 H -0.32 -0.07 0.00 -0.00 -0.00 -0.36 0.00 -0.00 0.41 + + + VIB| 7 8 9 + VIB|Frequency (cm^-1) 1020.008213 1024.063319 1033.632317 + VIB|Intensities 0.000001 0.000000 0.000003 + VIB|Red.Masses (a.u.) 1.236565 1.242711 5.881424 + VIB|Frc consts (a.u.) 0.003427 0.003499 0.017188 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.24 0.00 + 2 H 0.00 0.00 0.58 0.00 0.00 -0.00 0.00 0.29 -0.01 + 3 C -0.00 0.00 -0.04 -0.00 0.00 -0.07 -0.26 0.13 0.00 + 4 H -0.00 0.00 0.27 -0.00 0.00 0.49 -0.25 0.19 -0.01 + 5 C -0.00 -0.00 0.04 -0.00 -0.00 -0.07 -0.26 -0.13 0.00 + 6 H -0.00 -0.00 -0.27 -0.00 -0.00 0.49 -0.25 -0.19 -0.00 + 7 C 0.00 -0.00 0.09 0.00 -0.00 -0.00 -0.00 -0.24 -0.00 + 8 H 0.00 -0.00 -0.58 0.00 -0.00 0.00 -0.00 -0.29 0.01 + 9 C 0.00 -0.00 0.04 0.00 -0.00 0.07 0.26 -0.13 -0.00 + 10 H 0.00 -0.00 -0.27 0.00 -0.00 -0.49 0.25 -0.19 0.01 + 11 C 0.00 0.00 -0.04 0.00 0.00 0.07 0.26 0.13 -0.00 + 12 H 0.00 0.00 0.27 0.00 0.00 -0.49 0.25 0.19 0.00 + + + VIB| 10 11 12 + VIB|Frequency (cm^-1) 1066.465225 1138.172563 1147.869733 + VIB|Intensities 0.000133 0.002072 0.001775 + VIB|Red.Masses (a.u.) 6.371591 1.896163 1.914181 + VIB|Frc consts (a.u.) 0.021101 0.008147 0.008508 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 -0.29 -0.00 -0.10 0.00 0.00 -0.00 -0.13 -0.00 + 2 H -0.00 -0.30 0.00 -0.55 0.00 -0.00 -0.00 -0.15 0.00 + 3 C -0.24 0.14 -0.00 0.07 -0.10 -0.00 0.10 0.04 0.00 + 4 H -0.25 0.15 0.00 -0.01 -0.28 0.00 0.29 0.37 -0.00 + 5 C 0.24 0.14 -0.00 0.07 0.10 -0.00 -0.10 0.04 -0.00 + 6 H 0.25 0.15 0.00 -0.01 0.28 0.00 -0.29 0.37 0.00 + 7 C -0.00 -0.29 0.00 -0.10 0.00 0.00 -0.00 -0.13 0.00 + 8 H -0.00 -0.30 -0.00 -0.55 0.00 -0.00 -0.00 -0.15 0.00 + 9 C -0.24 0.14 -0.00 0.07 -0.10 -0.00 0.10 0.04 0.00 + 10 H -0.25 0.15 0.00 -0.01 -0.28 0.00 0.29 0.37 -0.00 + 11 C 0.24 0.14 -0.00 0.07 0.10 -0.00 -0.10 0.04 -0.00 + 12 H 0.25 0.15 0.00 -0.01 0.28 0.00 -0.29 0.37 0.00 + + + VIB| 13 14 15 + VIB|Frequency (cm^-1) 1149.063060 1157.132004 1190.784752 + VIB|Intensities 0.000061 0.000001 0.000001 + VIB|Red.Masses (a.u.) 1.375433 1.369572 1.275049 + VIB|Frc consts (a.u.) 0.006139 0.006286 0.006563 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.06 + 2 H 0.00 0.00 -0.56 -0.00 -0.00 -0.00 0.00 0.00 0.38 + 3 C -0.00 0.00 -0.05 0.00 0.00 -0.09 -0.00 0.00 0.06 + 4 H 0.00 0.00 0.29 0.00 0.00 0.49 -0.00 0.00 -0.41 + 5 C -0.00 -0.00 -0.05 -0.00 0.00 0.09 -0.00 -0.00 -0.06 + 6 H -0.00 -0.00 0.29 -0.00 0.00 -0.49 -0.00 -0.00 0.41 + 7 C 0.00 0.00 0.11 -0.00 -0.00 0.00 0.00 -0.00 0.06 + 8 H 0.00 0.00 -0.56 -0.00 -0.00 -0.00 0.00 0.00 -0.38 + 9 C -0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 -0.00 -0.06 + 10 H 0.00 0.00 0.29 0.00 0.00 0.49 0.00 -0.00 0.41 + 11 C -0.00 -0.00 -0.05 -0.00 0.00 0.09 0.00 -0.00 0.06 + 12 H 0.00 -0.00 0.29 -0.00 0.00 -0.49 0.00 -0.00 -0.41 + + + VIB| 16 17 18 + VIB|Frequency (cm^-1) 1308.103548 1312.560425 1335.364779 + VIB|Intensities 0.000179 0.000004 0.000001 + VIB|Red.Masses (a.u.) 1.097548 1.160230 1.168426 + VIB|Frc consts (a.u.) 0.008227 0.008816 0.009512 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.03 -0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.01 0.00 + 2 H -0.39 -0.00 0.00 0.58 -0.00 -0.00 -0.00 -0.01 -0.00 + 3 C 0.02 0.03 -0.00 -0.02 -0.03 0.00 0.03 0.05 -0.00 + 4 H 0.20 0.36 0.00 -0.14 -0.24 -0.00 0.24 0.44 0.00 + 5 C 0.02 -0.04 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 + 6 H 0.20 -0.36 -0.00 0.14 -0.24 -0.00 0.24 -0.43 -0.00 + 7 C -0.03 -0.00 0.00 -0.07 0.00 -0.00 0.00 0.01 0.00 + 8 H -0.39 -0.00 0.00 -0.58 0.00 0.00 0.00 0.01 -0.00 + 9 C 0.02 0.04 -0.00 0.02 0.03 -0.00 -0.03 -0.05 0.00 + 10 H 0.20 0.36 0.00 0.14 0.24 0.00 -0.24 -0.44 -0.00 + 11 C 0.02 -0.04 0.00 -0.02 0.03 0.00 -0.03 0.05 -0.00 + 12 H 0.20 -0.36 -0.00 -0.14 0.25 -0.00 -0.24 0.43 0.00 + + + VIB| 19 20 21 + VIB|Frequency (cm^-1) 1417.293089 1528.423971 1633.282318 + VIB|Intensities 0.000033 0.000004 0.005337 + VIB|Red.Masses (a.u.) 6.112286 1.240036 1.796514 + VIB|Frc consts (a.u.) 0.063141 0.017325 0.032730 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.28 -0.00 -0.00 0.06 0.00 0.00 -0.13 -0.00 -0.00 + 2 H -0.31 -0.00 -0.00 -0.40 -0.00 -0.00 0.55 -0.00 0.00 + 3 C -0.14 -0.24 0.00 0.03 0.05 -0.00 0.03 -0.09 -0.00 + 4 H 0.14 0.26 -0.00 -0.20 -0.35 0.00 0.20 0.20 0.00 + 5 C -0.14 0.24 -0.00 -0.03 0.05 -0.00 0.03 0.09 0.00 + 6 H 0.14 -0.26 0.00 0.20 -0.35 0.00 0.20 -0.21 -0.00 + 7 C 0.28 -0.00 -0.00 -0.06 -0.00 0.00 -0.13 -0.00 -0.00 + 8 H -0.31 -0.00 0.00 0.40 0.00 0.00 0.55 -0.00 0.00 + 9 C -0.14 -0.24 0.00 -0.03 -0.05 -0.00 0.03 -0.09 0.00 + 10 H 0.14 0.26 -0.00 0.20 0.35 0.00 0.20 0.20 -0.00 + 11 C -0.14 0.24 0.00 0.03 -0.05 0.00 0.03 0.09 0.00 + 12 H 0.14 -0.26 -0.00 -0.20 0.35 -0.00 0.20 -0.21 -0.00 + + + VIB| 22 23 24 + VIB|Frequency (cm^-1) 1644.394528 1726.255010 1727.283160 + VIB|Intensities 0.005109 0.000002 0.000002 + VIB|Red.Masses (a.u.) 1.781732 4.725633 4.611310 + VIB|Frc consts (a.u.) 0.033353 0.107437 0.105087 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 -0.08 -0.00 -0.31 0.00 -0.00 -0.01 -0.12 -0.00 + 2 H -0.00 -0.09 0.00 0.43 0.00 0.00 0.01 -0.15 0.00 + 3 C 0.09 0.08 -0.00 0.18 0.07 -0.00 0.08 0.27 -0.00 + 4 H -0.19 -0.44 0.00 0.01 -0.26 0.00 -0.25 -0.32 0.00 + 5 C -0.09 0.08 0.00 -0.18 0.09 0.00 0.07 -0.26 -0.00 + 6 H 0.19 -0.44 -0.00 0.01 -0.28 -0.00 -0.25 0.30 0.00 + 7 C 0.00 -0.08 0.00 0.31 -0.00 0.00 0.01 0.12 0.00 + 8 H -0.00 -0.09 -0.00 -0.43 -0.00 -0.00 -0.01 0.15 -0.00 + 9 C 0.09 0.08 -0.00 -0.18 -0.07 0.00 -0.08 -0.26 0.00 + 10 H -0.19 -0.44 0.00 -0.01 0.27 -0.00 0.25 0.32 0.00 + 11 C -0.09 0.08 0.00 0.18 -0.09 -0.00 -0.07 0.26 -0.00 + 12 H 0.19 -0.44 -0.00 -0.01 0.28 0.00 0.25 -0.30 0.00 + + + VIB| 25 26 27 + VIB|Frequency (cm^-1) 3664.187957 3681.615289 3730.865390 + VIB|Intensities 0.000005 0.010019 0.012653 + VIB|Red.Masses (a.u.) 1.107002 1.092448 1.094330 + VIB|Frc consts (a.u.) 0.510895 0.513838 0.542824 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 -0.07 -0.00 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 + 2 H 0.00 0.70 0.00 0.00 0.70 0.00 0.00 0.00 -0.00 + 3 C -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.00 + 4 H 0.05 -0.03 -0.00 0.07 -0.04 -0.00 -0.46 0.26 0.00 + 5 C -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 + 6 H 0.05 0.03 0.00 -0.07 -0.04 0.00 -0.41 -0.23 0.00 + 7 C -0.00 0.07 0.00 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 + 8 H 0.00 -0.70 0.00 0.00 0.69 0.00 0.00 0.00 -0.00 + 9 C 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.00 + 10 H -0.05 0.03 -0.00 0.07 -0.04 -0.00 -0.40 0.22 0.00 + 11 C 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 + 12 H -0.05 -0.03 0.00 -0.07 -0.04 0.00 -0.47 -0.26 0.00 + + + VIB| 28 29 30 + VIB|Frequency (cm^-1) 3731.660426 3732.656494 3757.766977 + VIB|Intensities 0.000875 0.008760 0.000021 + VIB|Red.Masses (a.u.) 1.088461 1.091071 1.095746 + VIB|Frc consts (a.u.) 0.540373 0.542247 0.559373 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 + 2 H 0.00 -0.00 -0.00 0.00 0.11 0.00 0.00 0.07 0.00 + 3 C 0.04 -0.02 -0.00 0.04 -0.02 0.00 0.04 -0.02 -0.00 + 4 H -0.40 0.22 0.00 -0.43 0.24 0.00 -0.44 0.24 0.00 + 5 C -0.04 -0.02 0.00 -0.04 -0.02 -0.00 0.04 0.02 -0.00 + 6 H 0.46 0.25 -0.00 0.43 0.24 -0.00 -0.43 -0.24 0.00 + 7 C 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 + 8 H -0.00 0.00 -0.00 -0.00 0.11 -0.00 0.00 -0.07 0.00 + 9 C -0.04 0.02 -0.00 0.04 -0.02 -0.00 -0.04 0.02 0.00 + 10 H 0.47 -0.26 0.00 -0.43 0.24 0.00 0.43 -0.24 -0.00 + 11 C 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 -0.00 + 12 H -0.41 -0.22 -0.00 0.43 0.23 -0.00 0.44 0.24 0.00 + + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 1 x 15 x 1 300240 0.0% 100.0% 0.0% + flops 1 x 1 x 15 415170 0.0% 100.0% 0.0% + flops 4 x 1 x 15 1186200 0.0% 100.0% 0.0% + flops 4 x 15 x 1 1200960 0.0% 100.0% 0.0% + flops 1 x 15 x 4 1200960 0.0% 100.0% 0.0% + flops 1 x 4 x 15 1660680 0.0% 100.0% 0.0% + flops 4 x 15 x 4 4803840 0.0% 0.0% 100.0% + flops 4 x 4 x 15 6642720 0.0% 0.0% 100.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 17.410770E+06 0.0% 34.3% 65.7% + flops max/rank 6.481260E+06 0.0% 33.7% 66.3% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 91434 0.0% 73.9% 26.1% + number of processed stacks 41022 0.0% 74.2% 25.8% + average stack size 0.0 2.2 2.3 + marketing flops 25.299000E+06 + ------------------------------------------------------------------------------- + # multiplications 937 + max memory usage/rank 504.119296E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 7496 + MPI messages size (bytes): + total size 7.747200E+06 + min size 0.000000E+00 + max size 1.800000E+03 + average size 1.033511E+03 + MPI breakdown and total messages size (bytes): + size <= 128 3192 0 + 128 < size <= 8192 4304 7747200 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 482 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 7 + MP_Bcast 72 4846156. + MP_Allreduce 118 2145. + MP_Sync 5 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + http://dx.doi.org/10.1002/jcc.10385 + + + Martyna, GJ; Tuckerman, ME. + JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). + A reciprocal space based method for treating long range interactions in + ab initio and force-field-based calculations in clusters. + http://dx.doi.org/10.1063/1.477923 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.094 0.096 64.464 64.464 + vb_anal 1 2.0 63.915 63.924 64.105 64.106 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-04-11 17:36:44.306 + ***** ** *** *** ** PROGRAM RAN ON nid03508 + ** **** ****** PROGRAM RAN BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 19218 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/dpassero/Exercise-8 + DBCSR| Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 45 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogenous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + + + **** **** ****** ** PROGRAM STARTED AT 2019-04-11 17:52:42.607 + ***** ** *** *** ** PROGRAM STARTED ON nid04276 + ** **** ****** PROGRAM STARTED BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 16379 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/dpassero/Exercise-8 + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 scala + CP2K| pack acc smm_dnn smm dbcsr_acc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Apr 2 14:18:36 CEST 2019 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-6.1-CrayGNU-18.08-cuda-9.1 + CP2K| Data directory path /apps/daint/UES/jenkins/6.0.UP07/gpu/easybuild/sof + CP2K| Input file name vibc6h6.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name ./BASIS_MOLOPT + GLOBAL| Potential file name ./GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name ./optc6h6.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name C6H6 + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type VIBRATIONAL_ANALYSIS + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Global print level LOW + GLOBAL| Total number of message passing processes 1 + GLOBAL| Number of threads for this process 12 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65844884 65844884 65844884 65844884 + MEMORY| MemFree 61346680 61346680 61346680 61346680 + MEMORY| Buffers 19416 19416 19416 19416 + MEMORY| Cached 1278908 1278908 1278908 1278908 + MEMORY| Slab 163176 163176 163176 163176 + MEMORY| SReclaimable 23556 23556 23556 23556 + MEMORY| MemLikelyFree 62668560 62668560 62668560 62668560 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 12 + - Shell sets: 12 + - Shells: 18 + - Primitive Cartesian functions: 84 + - Cartesian basis functions: 30 + - Spherical basis functions: 30 + + Maximum angular momentum of- Orbital basis functions: 1 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 100 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Mixing method: DIRECT_P_MIXING + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + ******************************************************************************* + ******************************************************************************* + ** ** + ** # # # # # # ## ** + ** # # ### # ## ### #### ## # # ### # ** + ** # # # # # ## # # # # # # ## # # # # ** + ** ## # # # # # ## # # # # # # # ## # ** + ** ## # ### # # # ## # ## # # # # ### ** + ** ** + ** ## ## # ** + ** # # # # ### # # # ### ### ** + ** # # ## # # # # # # ## # ## ** + ** #### # # # ## # ### ## # ## N. Replicas: 1 ** + ** # # # # # # ### # ### # ### N. Procs/Rep: 1 ** + ** ## ** + ** T. Laino and F. Schiffmann ** + ** 2008 - 2015 ** + ******************************************************************************* + ******************************************************************************* + + REPLICA| layout of the replica grid, number of groups 1 + REPLICA| layout of the replica grid, size of each group 1 + REPLICA| MPI process to grid (group,rank) correspondence: + ( 0 : 0, 0) + + VIB| Vibrational Analysis Info + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X + DX + VIB| Total Energy: -37.502086794 + VIB| ATOM X Y Z + VIB| C -0.000728827 0.000016448 0.000000000 + VIB| H 0.000063580 -0.000001942 0.000000000 + VIB| C 0.000350732 0.000059032 0.000000000 + VIB| H 0.000022345 0.000010817 0.000000000 + VIB| C -0.000048550 0.000082367 0.000000000 + VIB| H 0.000003791 -0.000003196 0.000000000 + VIB| C 0.000068374 0.000036089 0.000000000 + VIB| H 0.000006804 0.000005670 0.000000000 + VIB| C -0.000031471 -0.000105084 0.000000000 + VIB| H 0.000000531 0.000009571 0.000000000 + VIB| C 0.000278759 -0.000087914 0.000000000 + VIB| H 0.000010421 -0.000021961 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Y + DY + VIB| Total Energy: -37.502086714 + VIB| ATOM X Y Z + VIB| C 0.000009091 -0.000896843 0.000000000 + VIB| H -0.000005475 0.000478569 0.000000000 + VIB| C 0.000175456 0.000193355 0.000000000 + VIB| H -0.000012681 -0.000022600 0.000000000 + VIB| C 0.000020974 0.000032141 0.000000000 + VIB| H 0.000002762 0.000004016 0.000000000 + VIB| C -0.000009549 0.000034344 0.000000000 + VIB| H 0.000005797 -0.000011365 0.000000000 + VIB| C -0.000031897 0.000015101 0.000000000 + VIB| H 0.000003755 0.000013174 0.000000000 + VIB| C -0.000165135 0.000176619 0.000000000 + VIB| H 0.000006899 -0.000013204 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z + DZ + VIB| Total Energy: -37.502087063 + VIB| ATOM X Y Z + VIB| C 0.000009091 0.000015918 -0.000181778 + VIB| H -0.000005486 -0.000002027 0.000051126 + VIB| C 0.000041518 -0.000005749 0.000078722 + VIB| H 0.000003169 -0.000010305 -0.000005392 + VIB| C -0.000014057 -0.000002856 -0.000006337 + VIB| H 0.000004952 -0.000001359 -0.000008643 + VIB| C -0.000009539 0.000035993 0.000009364 + VIB| H 0.000005796 0.000005770 0.000000779 + VIB| C 0.000003136 -0.000019916 -0.000006337 + VIB| H 0.000001553 0.000007806 -0.000008643 + VIB| C -0.000031190 -0.000022478 0.000078722 + VIB| H -0.000008949 -0.000000908 -0.000005390 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X + DX + VIB| Total Energy: -37.502087113 + VIB| ATOM X Y Z + VIB| C 0.000078190 0.000016023 -0.000000001 + VIB| H -0.000076230 -0.000002060 0.000000000 + VIB| C 0.000039170 0.000028145 0.000000001 + VIB| H 0.000001079 -0.000010720 -0.000000000 + VIB| C -0.000008848 -0.000001146 -0.000000000 + VIB| H 0.000004500 -0.000000039 0.000000000 + VIB| C -0.000008534 0.000036021 0.000000000 + VIB| H 0.000005586 0.000005720 0.000000000 + VIB| C 0.000008428 -0.000021579 -0.000000000 + VIB| H 0.000001065 0.000006500 0.000000000 + VIB| C -0.000033492 -0.000056460 0.000000001 + VIB| H -0.000011026 -0.000000490 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y + DY + VIB| Total Energy: -37.502086917 + VIB| ATOM X Y Z + VIB| C 0.000009104 0.000494974 0.000000001 + VIB| H -0.000005494 -0.000471916 -0.000000000 + VIB| C 0.000038386 0.000004254 -0.000000001 + VIB| H 0.000002722 -0.000011974 0.000000000 + VIB| C -0.000012875 -0.000003990 0.000000000 + VIB| H 0.000004951 -0.000001553 -0.000000000 + VIB| C -0.000009547 0.000018832 -0.000000000 + VIB| H 0.000005797 -0.000000085 0.000000000 + VIB| C 0.000001953 -0.000021039 0.000000000 + VIB| H 0.000001563 0.000007607 -0.000000000 + VIB| C -0.000028061 -0.000012472 -0.000000001 + VIB| H -0.000008502 -0.000002577 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Z + DZ + VIB| Total Energy: -37.502087137 + VIB| ATOM X Y Z + VIB| C 0.000009104 0.000016033 0.000051126 + VIB| H -0.000005486 -0.000002059 -0.000034691 + VIB| C 0.000041475 -0.000005785 -0.000005617 + VIB| H 0.000003155 -0.000010297 0.000004948 + VIB| C -0.000014088 -0.000002866 -0.000008812 + VIB| H 0.000004974 -0.000001347 -0.000000035 + VIB| C -0.000009545 0.000035995 0.000000779 + VIB| H 0.000005796 0.000005755 0.000001758 + VIB| C 0.000003167 -0.000019909 -0.000008812 + VIB| H 0.000001538 0.000007814 -0.000000035 + VIB| C -0.000031164 -0.000022520 -0.000005618 + VIB| H -0.000008931 -0.000000897 0.000004948 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X + DX + VIB| Total Energy: -37.502086756 + VIB| ATOM X Y Z + VIB| C 0.000319051 0.000150258 -0.000000000 + VIB| H -0.000007815 -0.000005044 0.000000000 + VIB| C -0.000838447 0.000062759 0.000000000 + VIB| H 0.000383612 -0.000180207 0.000000000 + VIB| C 0.000125721 -0.000038223 -0.000000000 + VIB| H -0.000000497 0.000031024 0.000000000 + VIB| C -0.000044106 0.000000924 -0.000000000 + VIB| H 0.000011044 0.000004597 0.000000000 + VIB| C 0.000019733 0.000016890 -0.000000000 + VIB| H 0.000000510 0.000008793 0.000000000 + VIB| C 0.000041401 -0.000047739 0.000000000 + VIB| H -0.000007551 -0.000004742 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Y + DY + VIB| Total Energy: -37.502086760 + VIB| ATOM X Y Z + VIB| C 0.000074347 0.000215076 0.000000000 + VIB| H 0.000028463 0.000008058 -0.000000000 + VIB| C 0.000110652 -0.000783166 -0.000000000 + VIB| H -0.000168558 0.000152965 -0.000000000 + VIB| C 0.000021339 0.000363802 0.000000000 + VIB| H -0.000000350 0.000013930 0.000000000 + VIB| C -0.000094731 0.000070978 0.000000000 + VIB| H 0.000004094 0.000004629 -0.000000000 + VIB| C 0.000039909 0.000038085 0.000000000 + VIB| H 0.000002498 0.000008210 0.000000000 + VIB| C -0.000005925 -0.000092460 -0.000000000 + VIB| H -0.000012514 0.000001362 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009055 0.000015890 0.000078722 + VIB| H -0.000005486 -0.000001969 -0.000005617 + VIB| C 0.000041460 -0.000005733 -0.000181227 + VIB| H 0.000003224 -0.000010338 0.000051701 + VIB| C -0.000014081 -0.000002810 0.000079320 + VIB| H 0.000004960 -0.000001354 -0.000005971 + VIB| C -0.000009521 0.000036001 -0.000006334 + VIB| H 0.000005796 0.000005750 -0.000008811 + VIB| C 0.000003152 -0.000019910 0.000009848 + VIB| H 0.000001539 0.000007813 0.000000740 + VIB| C -0.000031179 -0.000022514 -0.000006471 + VIB| H -0.000008934 -0.000000900 -0.000008756 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: X + DX + VIB| Total Energy: -37.502086960 + VIB| ATOM X Y Z + VIB| C 0.000028401 0.000000048 0.000000001 + VIB| H -0.000007557 -0.000002390 -0.000000000 + VIB| C 0.000422757 -0.000177688 -0.000000001 + VIB| H -0.000391506 0.000166749 0.000000000 + VIB| C -0.000019497 0.000002451 0.000000001 + VIB| H 0.000003349 -0.000001010 -0.000000000 + VIB| C -0.000010650 0.000038187 -0.000000000 + VIB| H 0.000005328 0.000005758 0.000000000 + VIB| C 0.000002092 -0.000018960 0.000000000 + VIB| H 0.000003322 0.000007298 -0.000000000 + VIB| C -0.000029730 -0.000018941 -0.000000000 + VIB| H -0.000006197 -0.000001645 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Y + DY + VIB| Total Energy: -37.502087059 + VIB| ATOM X Y Z + VIB| C 0.000030174 0.000003599 -0.000000000 + VIB| H -0.000005908 -0.000003621 0.000000000 + VIB| C -0.000128612 0.000157541 0.000000000 + VIB| H 0.000179776 -0.000179715 -0.000000000 + VIB| C -0.000046444 0.000012423 -0.000000000 + VIB| H 0.000004618 -0.000003626 0.000000000 + VIB| C -0.000007727 0.000041382 0.000000000 + VIB| H 0.000004483 0.000005571 -0.000000000 + VIB| C 0.000004134 -0.000019504 -0.000000000 + VIB| H 0.000001030 0.000007842 0.000000000 + VIB| C -0.000027356 -0.000020247 0.000000000 + VIB| H -0.000008201 -0.000001707 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Z + DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009105 0.000015907 -0.000005393 + VIB| H -0.000005485 -0.000001938 0.000004948 + VIB| C 0.000041361 -0.000005717 0.000051701 + VIB| H 0.000003265 -0.000010358 -0.000035486 + VIB| C -0.000014053 -0.000002865 -0.000005968 + VIB| H 0.000004955 -0.000001357 0.000005039 + VIB| C -0.000009567 0.000035965 -0.000008642 + VIB| H 0.000005798 0.000005781 -0.000000035 + VIB| C 0.000003138 -0.000019907 0.000000741 + VIB| H 0.000001572 0.000007797 0.000001806 + VIB| C -0.000031139 -0.000022481 -0.000008755 + VIB| H -0.000008954 -0.000000911 -0.000000028 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X + DX + VIB| Total Energy: -37.502086700 + VIB| ATOM X Y Z + VIB| C -0.000025457 0.000050974 0.000000000 + VIB| H -0.000000239 -0.000000776 0.000000000 + VIB| C 0.000181274 0.000029572 -0.000000000 + VIB| H -0.000002302 -0.000042671 0.000000000 + VIB| C -0.000894045 -0.000071362 0.000000000 + VIB| H 0.000385420 0.000168535 0.000000000 + VIB| C 0.000300413 -0.000098368 -0.000000000 + VIB| H 0.000003467 0.000008858 0.000000000 + VIB| C 0.000075725 0.000005341 -0.000000000 + VIB| H 0.000002939 0.000011648 0.000000000 + VIB| C -0.000014565 -0.000059313 -0.000000000 + VIB| H -0.000009994 -0.000001895 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Y + DY + VIB| Total Energy: -37.502086758 + VIB| ATOM X Y Z + VIB| C 0.000094326 0.000050972 -0.000000000 + VIB| H -0.000003779 -0.000003116 -0.000000000 + VIB| C 0.000006055 0.000362191 0.000000000 + VIB| H 0.000008460 0.000005001 -0.000000000 + VIB| C -0.000083247 -0.000781708 -0.000000000 + VIB| H 0.000176447 0.000161962 -0.000000000 + VIB| C -0.000074537 0.000235142 -0.000000000 + VIB| H -0.000028123 0.000015718 0.000000000 + VIB| C -0.000022084 -0.000089912 0.000000000 + VIB| H 0.000005103 0.000010083 -0.000000000 + VIB| C -0.000067967 0.000035500 0.000000000 + VIB| H -0.000009866 -0.000000489 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009107 0.000015881 -0.000006336 + VIB| H -0.000005487 -0.000001926 -0.000008812 + VIB| C 0.000041487 -0.000005807 0.000079319 + VIB| H 0.000003160 -0.000010302 -0.000005968 + VIB| C -0.000014101 -0.000002885 -0.000181233 + VIB| H 0.000005010 -0.000001325 0.000051707 + VIB| C -0.000009566 0.000035985 0.000078722 + VIB| H 0.000005795 0.000005791 -0.000005616 + VIB| C 0.000003139 -0.000019887 -0.000006473 + VIB| H 0.000001552 0.000007807 -0.000008757 + VIB| C -0.000031142 -0.000022511 0.000009848 + VIB| H -0.000008967 -0.000000916 0.000000740 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X + DX + VIB| Total Energy: -37.502086962 + VIB| ATOM X Y Z + VIB| C 0.000007987 0.000013708 -0.000000000 + VIB| H -0.000005952 -0.000001928 0.000000000 + VIB| C 0.000036029 -0.000011119 0.000000001 + VIB| H 0.000001562 -0.000010647 -0.000000000 + VIB| C 0.000367243 0.000169039 -0.000000001 + VIB| H -0.000389693 -0.000178382 0.000000000 + VIB| C 0.000009724 0.000051859 0.000000001 + VIB| H 0.000003729 0.000006227 -0.000000000 + VIB| C 0.000004544 -0.000023494 -0.000000000 + VIB| H 0.000004304 0.000008542 0.000000000 + VIB| C -0.000032219 -0.000023450 0.000000000 + VIB| H -0.000007148 -0.000000383 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Y + DY + VIB| Total Energy: -37.502087064 + VIB| ATOM X Y Z + VIB| C 0.000007302 0.000021258 0.000000000 + VIB| H -0.000004173 -0.000002119 -0.000000000 + VIB| C 0.000073894 0.000009536 -0.000000001 + VIB| H 0.000003516 -0.000012580 0.000000000 + VIB| C 0.000156265 0.000160404 0.000000001 + VIB| H -0.000171909 -0.000170746 -0.000000000 + VIB| C -0.000030631 0.000023669 -0.000000001 + VIB| H 0.000006222 0.000004118 0.000000000 + VIB| C -0.000000692 -0.000017617 0.000000000 + VIB| H 0.000000827 0.000006993 -0.000000000 + VIB| C -0.000032140 -0.000022091 -0.000000000 + VIB| H -0.000008455 -0.000000887 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Z + DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009091 0.000015913 -0.000008643 + VIB| H -0.000005485 -0.000001962 -0.000000035 + VIB| C 0.000041499 -0.000005773 -0.000005970 + VIB| H 0.000003160 -0.000010300 0.000005039 + VIB| C -0.000014169 -0.000002913 0.000051706 + VIB| H 0.000005059 -0.000001299 -0.000035487 + VIB| C -0.000009545 0.000036009 -0.000005392 + VIB| H 0.000005797 0.000005751 0.000004948 + VIB| C 0.000003149 -0.000019917 -0.000008757 + VIB| H 0.000001546 0.000007810 -0.000000028 + VIB| C -0.000031175 -0.000022503 0.000000741 + VIB| H -0.000008932 -0.000000899 0.000001806 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: X + DX + VIB| Total Energy: -37.502086776 + VIB| ATOM X Y Z + VIB| C 0.000087006 0.000015898 0.000000000 + VIB| H -0.000004478 -0.000001949 -0.000000000 + VIB| C 0.000006938 -0.000090963 -0.000000000 + VIB| H 0.000002068 -0.000008498 0.000000000 + VIB| C 0.000295100 -0.000067703 -0.000000000 + VIB| H 0.000024223 -0.000022430 0.000000000 + VIB| C -0.000747455 0.000035336 -0.000000000 + VIB| H 0.000074862 0.000005877 0.000000000 + VIB| C 0.000313110 0.000045469 0.000000000 + VIB| H 0.000020851 0.000028906 -0.000000000 + VIB| C -0.000065712 0.000062698 -0.000000000 + VIB| H -0.000010033 -0.000002704 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: Y + DY + VIB| Total Energy: -37.502086735 + VIB| ATOM X Y Z + VIB| C 0.000009098 0.000014270 -0.000000000 + VIB| H -0.000005486 -0.000019070 0.000000000 + VIB| C 0.000006429 0.000029255 -0.000000000 + VIB| H 0.000005356 -0.000004928 -0.000000000 + VIB| C -0.000148306 0.000196316 0.000000000 + VIB| H 0.000020816 -0.000013652 -0.000000000 + VIB| C -0.000009554 -0.000875262 -0.000000000 + VIB| H 0.000005809 0.000484812 -0.000000000 + VIB| C 0.000137383 0.000179277 -0.000000000 + VIB| H -0.000014304 -0.000004491 0.000000000 + VIB| C 0.000003893 0.000012519 0.000000000 + VIB| H -0.000011135 0.000004471 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: Z + DZ + VIB| Total Energy: -37.502087063 + VIB| ATOM X Y Z + VIB| C 0.000009116 0.000015903 0.000009364 + VIB| H -0.000005487 -0.000001941 0.000000779 + VIB| C 0.000041467 -0.000005783 -0.000006335 + VIB| H 0.000003163 -0.000010301 -0.000008642 + VIB| C -0.000013995 -0.000002863 0.000078722 + VIB| H 0.000004935 -0.000001367 -0.000005392 + VIB| C -0.000009554 0.000035938 -0.000181779 + VIB| H 0.000005796 0.000005876 0.000051120 + VIB| C 0.000003093 -0.000019915 0.000078722 + VIB| H 0.000001566 0.000007799 -0.000005394 + VIB| C -0.000031134 -0.000022487 -0.000006335 + VIB| H -0.000008969 -0.000000916 -0.000008642 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 8 coordinate: X + DX + VIB| Total Energy: -37.502087125 + VIB| ATOM X Y Z + VIB| C 0.000010096 0.000015904 0.000000000 + VIB| H -0.000005696 -0.000001960 -0.000000000 + VIB| C 0.000046756 -0.000007459 -0.000000000 + VIB| H 0.000002686 -0.000011611 0.000000000 + VIB| C -0.000016415 -0.000036801 0.000000000 + VIB| H 0.000002901 -0.000000923 -0.000000000 + VIB| C 0.000059539 0.000035921 -0.000000000 + VIB| H -0.000064941 0.000005822 0.000000000 + VIB| C 0.000000830 0.000014023 0.000000000 + VIB| H -0.000000535 0.000007394 -0.000000000 + VIB| C -0.000025935 -0.000020810 -0.000000000 + VIB| H -0.000009397 0.000000415 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 8 coordinate: Y + DY + VIB| Total Energy: -37.502086924 + VIB| ATOM X Y Z + VIB| C 0.000009084 -0.000001216 -0.000000000 + VIB| H -0.000005484 -0.000007818 0.000000000 + VIB| C 0.000040295 -0.000006921 0.000000000 + VIB| H 0.000003169 -0.000010496 -0.000000000 + VIB| C -0.000010954 0.000007156 -0.000000000 + VIB| H 0.000005415 -0.000003020 0.000000000 + VIB| C 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for particle: 9 coordinate: X + DX + VIB| Total Energy: -37.502086718 + VIB| ATOM X Y Z + VIB| C -0.000025443 -0.000019160 -0.000000000 + VIB| H -0.000000239 -0.000003115 0.000000000 + VIB| C 0.000058063 0.000031004 -0.000000000 + VIB| H 0.000002118 -0.000009316 0.000000000 + VIB| C 0.000058427 -0.000028080 0.000000000 + VIB| H 0.000006349 -0.000005189 0.000000000 + VIB| C 0.000299639 0.000169806 -0.000000000 + VIB| H 0.000003467 0.000002667 0.000000000 + VIB| C -0.000876674 0.000049936 0.000000000 + VIB| H 0.000382868 -0.000162759 0.000000000 + VIB| C 0.000108635 -0.000057967 -0.000000000 + VIB| H -0.000014401 0.000031483 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Y + DY + VIB| Total Energy: -37.502086741 + VIB| ATOM X Y Z + VIB| C -0.000076148 0.000050939 0.000000000 + VIB| H -0.000007192 -0.000003084 -0.000000000 + VIB| C 0.000078269 0.000052234 0.000000000 + VIB| H 0.000004108 -0.000009898 0.000000000 + VIB| C 0.000011184 -0.000072837 -0.000000000 + VIB| H 0.000001391 0.000000913 -0.000000000 + VIB| C 0.000055454 0.000235105 0.000000000 + VIB| H 0.000039713 0.000015750 -0.000000000 + VIB| C 0.000072314 -0.000798782 -0.000000000 + VIB| H -0.000169923 0.000171130 -0.000000000 + VIB| C 0.000004286 0.000345467 0.000000000 + VIB| H -0.000014251 0.000014396 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009127 0.000015916 -0.000006337 + VIB| H -0.000005489 -0.000001963 -0.000008812 + VIB| C 0.000041492 -0.000005775 0.000009848 + VIB| H 0.000003150 -0.000010296 0.000000740 + VIB| C -0.000014086 -0.000002875 -0.000006473 + VIB| H 0.000004970 -0.000001348 -0.000008756 + VIB| C -0.000009517 0.000036031 0.000078722 + VIB| H 0.000005797 0.000005742 -0.000005615 + VIB| C 0.000003225 -0.000019929 -0.000181234 + VIB| H 0.000001465 0.000007853 0.000051706 + VIB| C -0.000031183 -0.000022545 0.000079320 + VIB| H -0.000008943 -0.000000906 -0.000005969 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: X + DX + VIB| Total Energy: -37.502086959 + VIB| ATOM X Y Z + VIB| C 0.000007992 0.000018092 -0.000000000 + VIB| H -0.000005953 -0.000001956 0.000000000 + VIB| C 0.000040433 -0.000004828 0.000000000 + VIB| H 0.000004971 -0.000010810 -0.000000000 + VIB| C -0.000012637 0.000000703 -0.000000000 + VIB| H 0.000007754 -0.000002094 0.000000000 + VIB| C 0.000009741 0.000020150 0.000000001 + VIB| H 0.000003728 0.000005324 -0.000000000 + VIB| C 0.000383577 -0.000191194 -0.000000001 + VIB| H -0.000392362 0.000184239 0.000000000 + VIB| C -0.000036578 -0.000017211 0.000000001 + VIB| H -0.000010557 -0.000000559 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: Y + DY + VIB| Total Energy: -37.502087073 + VIB| ATOM X Y Z + VIB| C 0.000010915 0.000021294 0.000000000 + VIB| H -0.000006800 -0.000002140 -0.000000000 + VIB| C 0.000042478 -0.000005369 -0.000000000 + VIB| H 0.000002641 -0.000010266 0.000000000 + VIB| C -0.000010257 -0.000000601 0.000000000 + VIB| H 0.000005704 -0.000002156 -0.000000000 + VIB| C 0.000011541 0.000023687 -0.000000000 + VIB| H 0.000005371 0.000004094 0.000000000 + VIB| C -0.000167166 0.000143360 0.000000000 + VIB| H 0.000178404 -0.000161585 -0.000000000 + VIB| C -0.000063577 -0.000007200 -0.000000000 + VIB| H -0.000009288 -0.000003178 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: Z + DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009079 0.000015876 -0.000008643 + VIB| H -0.000005485 -0.000001933 -0.000000035 + VIB| C 0.000041481 -0.000005773 0.000000741 + VIB| H 0.000003183 -0.000010311 0.000001806 + VIB| C -0.000014042 -0.000002839 -0.000008756 + VIB| H 0.000004951 -0.000001360 -0.000000028 + VIB| C -0.000009546 0.000035998 -0.000005395 + VIB| H 0.000005796 0.000005776 0.000004948 + VIB| C 0.000003214 -0.000019954 0.000051707 + VIB| H 0.000001474 0.000007852 -0.000035487 + VIB| C -0.000031160 -0.000022509 -0.000005970 + VIB| H -0.000008949 -0.000000907 0.000005039 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: X + DX + VIB| Total Energy: -37.502086683 + VIB| ATOM X Y Z + VIB| C 0.000318320 -0.000117898 -0.000000000 + VIB| H -0.000007814 0.000001145 0.000000000 + VIB| C 0.000113963 0.000019458 -0.000000000 + VIB| H 0.000004540 -0.000006463 0.000000000 + VIB| C 0.000002519 -0.000039651 -0.000000000 + VIB| H 0.000003908 -0.000002342 0.000000000 + VIB| C -0.000044081 0.000071042 0.000000000 + VIB| H 0.000011041 0.000006936 0.000000000 + VIB| C 0.000142942 0.000015573 -0.000000000 + VIB| H -0.000003912 -0.000024578 0.000000000 + VIB| C -0.000910996 -0.000092349 0.000000000 + VIB| H 0.000372384 0.000169646 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: Y + DY + VIB| Total Energy: -37.502086743 + VIB| ATOM X Y Z + VIB| C -0.000056143 0.000215113 -0.000000000 + VIB| H -0.000039438 0.000008025 0.000000000 + VIB| C 0.000016270 -0.000075758 0.000000000 + VIB| H 0.000006714 -0.000008025 -0.000000000 + VIB| C -0.000050854 0.000055128 0.000000000 + VIB| H 0.000004039 -0.000000939 0.000000000 + VIB| C 0.000075621 0.000071011 -0.000000000 + VIB| H 0.000007501 0.000004596 -0.000000000 + VIB| C -0.000032244 0.000346750 0.000000000 + VIB| H 0.000006853 0.000023091 -0.000000000 + VIB| C -0.000100340 -0.000799870 -0.000000000 + VIB| H 0.000162788 0.000162353 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: Z + DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009150 0.000015843 0.000078722 + VIB| H -0.000005488 -0.000001920 -0.000005618 + VIB| C 0.000041478 -0.000005748 -0.000006471 + VIB| H 0.000003161 -0.000010303 -0.000008756 + VIB| C -0.000014049 -0.000002869 0.000009848 + VIB| H 0.000004938 -0.000001364 0.000000740 + VIB| C -0.000009532 0.000035966 -0.000006334 + VIB| H 0.000005793 0.000005787 -0.000008811 + VIB| C 0.000003140 -0.000019850 0.000079319 + VIB| H 0.000001552 0.000007808 -0.000005970 + VIB| C -0.000031090 -0.000022466 -0.000181226 + VIB| H -0.000009044 -0.000000959 0.000051701 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 12 coordinate: X + DX + VIB| Total Energy: -37.502086948 + VIB| ATOM X Y Z + VIB| C 0.000028344 0.000031756 0.000000001 + VIB| H -0.000007551 -0.000001487 -0.000000000 + VIB| C 0.000042880 -0.000009361 -0.000000000 + VIB| H 0.000005982 -0.000009566 0.000000000 + VIB| C -0.000015125 -0.000003804 0.000000000 + VIB| H 0.000006795 -0.000000832 -0.000000000 + VIB| C -0.000010658 0.000033804 -0.000000000 + VIB| H 0.000005332 0.000005786 0.000000000 + VIB| C -0.000002298 -0.000025235 0.000000001 + VIB| H -0.000000049 0.000007459 -0.000000000 + VIB| C 0.000349313 0.000148770 -0.000000001 + VIB| H -0.000402856 -0.000177316 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 12 coordinate: Y + DY + VIB| Total Energy: -37.502087069 + VIB| ATOM X Y Z + VIB| C 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DY + VIB| Total Energy: -37.502086683 + VIB| ATOM X Y Z + VIB| C 0.000009106 0.000927128 -0.000000000 + VIB| H -0.000005498 -0.000480995 -0.000000000 + VIB| C -0.000092742 -0.000204942 -0.000000000 + VIB| H 0.000019012 0.000001999 0.000000000 + VIB| C -0.000049122 -0.000037890 0.000000000 + VIB| H 0.000007143 -0.000006734 -0.000000000 + VIB| C -0.000009534 0.000037628 -0.000000000 + VIB| H 0.000005796 0.000022886 0.000000000 + VIB| C 0.000038205 -0.000054946 -0.000000000 + VIB| H -0.000000646 0.000002434 -0.000000000 + VIB| C 0.000103082 -0.000221667 0.000000000 + VIB| H -0.000024806 0.000011389 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z - DZ + VIB| Total Energy: -37.502087063 + VIB| ATOM X Y Z + VIB| C 0.000009107 0.000015927 0.000181777 + VIB| H -0.000005487 -0.000002036 -0.000051126 + VIB| C 0.000041527 -0.000005753 -0.000078722 + VIB| H 0.000003156 -0.000010299 0.000005392 + VIB| C -0.000014066 -0.000002859 0.000006337 + VIB| H 0.000004953 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REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y - DY + VIB| Total Energy: -37.502086921 + VIB| ATOM X Y Z + VIB| C 0.000009114 -0.000464586 -0.000000001 + VIB| H -0.000005480 0.000469429 0.000000000 + VIB| C 0.000044593 -0.000015769 0.000000000 + VIB| H 0.000003599 -0.000008628 -0.000000000 + VIB| C -0.000015250 -0.000001737 -0.000000000 + VIB| H 0.000004949 -0.000001167 0.000000000 + VIB| C -0.000009530 0.000053111 0.000000000 + VIB| H 0.000005795 0.000011635 -0.000000000 + VIB| C 0.000004336 -0.000018758 -0.000000000 + VIB| H 0.000001543 0.000008002 0.000000000 + VIB| C -0.000034269 -0.000032523 0.000000000 + VIB| H -0.000009401 0.000000760 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Z - DZ + VIB| Total Energy: -37.502087137 + VIB| ATOM X Y Z + VIB| C 0.000009094 0.000015994 -0.000051126 + VIB| H -0.000005487 -0.000002047 0.000034691 + VIB| C 0.000041491 -0.000005768 0.000005617 + VIB| H 0.000003167 -0.000010305 -0.000004948 + VIB| C -0.000014042 -0.000002854 0.000008812 + VIB| H 0.000004946 -0.000001361 0.000000035 + VIB| C -0.000009544 0.000035992 -0.000000779 + VIB| H 0.000005796 0.000005777 -0.000001758 + VIB| C 0.000003122 -0.000019903 0.000008812 + VIB| H 0.000001563 0.000007801 0.000000035 + VIB| C -0.000031151 -0.000022496 0.000005618 + VIB| H -0.000008960 -0.000000914 -0.000004948 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X - DX + VIB| Total Energy: -37.502086673 + VIB| ATOM X Y Z + VIB| C -0.000300100 -0.000117902 0.000000000 + VIB| H -0.000003158 0.000001149 -0.000000000 + VIB| C 0.000921289 -0.000075631 -0.000000000 + VIB| H -0.000378157 0.000160267 -0.000000000 + VIB| C -0.000153860 0.000032619 0.000000000 + VIB| H 0.000010415 -0.000033746 -0.000000000 + VIB| C 0.000024997 0.000071048 0.000000000 + VIB| H 0.000000550 0.000006932 -0.000000000 + VIB| C -0.000013432 -0.000056684 0.000000000 + VIB| H 0.000002593 0.000006823 -0.000000000 + VIB| C -0.000103634 0.000002715 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VIB| ATOM X Y Z + VIB| C 0.000009087 0.000015929 0.000006336 + VIB| H -0.000005483 -0.000001970 0.000008812 + VIB| C 0.000041491 -0.000005830 -0.000079319 + VIB| H 0.000003160 -0.000010301 0.000005968 + VIB| C -0.000014134 -0.000002899 0.000181233 + VIB| H 0.000005058 -0.000001301 -0.000051707 + VIB| C -0.000009595 0.000036052 -0.000078722 + VIB| H 0.000005798 0.000005738 0.000005616 + VIB| C 0.000003152 -0.000019931 0.000006473 + VIB| H 0.000001550 0.000007810 0.000008757 + VIB| C -0.000031175 -0.000022496 -0.000009848 + VIB| H -0.000008924 -0.000000895 -0.000000740 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X - DX + VIB| Total Energy: -37.502086952 + VIB| ATOM X Y Z + VIB| C 0.000010212 0.000018092 0.000000000 + VIB| H -0.000005022 -0.000001968 -0.000000000 + VIB| C 0.000046928 -0.000000445 -0.000000001 + VIB| H 0.000004760 -0.000009952 0.000000000 + VIB| C -0.000394535 -0.000174133 0.000000001 + VIB| H 0.000398863 0.000175055 -0.000000000 + VIB| C 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particle: 6 coordinate: Z - DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009105 0.000015893 0.000008643 + VIB| H -0.000005487 -0.000001934 0.000000035 + VIB| C 0.000041484 -0.000005773 0.000005970 + VIB| H 0.000003161 -0.000010300 -0.000005039 + VIB| C -0.000014155 -0.000002911 -0.000051706 + VIB| H 0.000005040 -0.000001308 0.000035487 + VIB| C -0.000009536 0.000035977 0.000005392 + VIB| H 0.000005796 0.000005780 -0.000004948 + VIB| C 0.000003138 -0.000019898 0.000008757 + VIB| H 0.000001554 0.000007805 0.000000028 + VIB| C -0.000031145 -0.000022505 -0.000000741 + VIB| H -0.000008959 -0.000000912 -0.000001806 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: X - DX + VIB| Total Energy: -37.502086795 + VIB| ATOM X Y Z + VIB| C -0.000068808 0.000015894 -0.000000000 + VIB| H -0.000006495 -0.000001949 0.000000000 + VIB| C 0.000076032 0.000079438 0.000000000 + VIB| H 0.000004254 -0.000012103 -0.000000000 + VIB| C -0.000324030 0.000062515 0.000000000 + VIB| H -0.000014340 0.000019740 -0.000000000 + VIB| C 0.000728366 0.000035362 0.000000000 + VIB| H -0.000063269 0.000005853 -0.000000000 + VIB| C -0.000306020 -0.000084749 -0.000000000 + VIB| H -0.000017714 -0.000013273 0.000000000 + VIB| C 0.000003394 -0.000107686 0.000000000 + VIB| H -0.000007859 0.000000893 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: Y - DY + VIB| Total Energy: -37.502086662 + VIB| ATOM X Y Z + VIB| C 0.000009100 0.000017535 0.000000000 + VIB| H -0.000005486 0.000015197 -0.000000000 + VIB| C 0.000076512 -0.000040765 0.000000000 + VIB| H 0.000000966 -0.000015670 0.000000000 + VIB| C 0.000119928 -0.000201994 -0.000000000 + VIB| H -0.000010893 0.000010941 0.000000000 + VIB| C -0.000009536 0.000948762 0.000000000 + VIB| H 0.000005784 -0.000474742 0.000000000 + VIB| C -0.000130844 -0.000219047 0.000000000 + VIB| H 0.000017401 0.000020104 -0.000000000 + VIB| C -0.000066181 -0.000057491 -0.000000000 + VIB| H -0.000006755 -0.000006278 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 7 coordinate: Z - DZ + VIB| Total Energy: -37.502087063 + VIB| ATOM X Y Z + VIB| C 0.000009082 0.000015904 -0.000009364 + VIB| H -0.000005486 -0.000001955 -0.000000779 + VIB| C 0.000041499 -0.000005763 0.000006335 + VIB| H 0.000003160 -0.000010299 0.000008642 + VIB| C -0.000014054 -0.000002894 -0.000078722 + VIB| H 0.000004982 -0.000001343 0.000005392 + VIB| C -0.000009535 0.000035994 0.000181779 + VIB| H 0.000005796 0.000005831 -0.000051120 + VIB| C 0.000003117 -0.000019934 -0.000078722 + VIB| H 0.000001537 0.000007815 0.000005394 + VIB| C -0.000031179 -0.000022521 0.000006335 + VIB| H -0.000008922 -0.000000893 0.000008642 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 8 coordinate: X - DX + VIB| Total Energy: -37.502087113 + VIB| ATOM X Y Z + VIB| C 0.000008102 0.000015899 -0.000000000 + VIB| H -0.000005276 -0.000001937 0.000000000 + VIB| C 0.000036218 -0.000004086 0.000000000 + VIB| H 0.000003636 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C 0.000024898 -0.000042569 0.000000000 + VIB| H 0.000004201 -0.000011286 -0.000000000 + VIB| C -0.000086642 0.000022376 -0.000000000 + VIB| H 0.000003564 0.000002483 -0.000000000 + VIB| C -0.000319481 -0.000098371 0.000000000 + VIB| H 0.000008126 0.000008862 -0.000000000 + VIB| C 0.000883094 -0.000088423 -0.000000000 + VIB| H -0.000378900 0.000177714 -0.000000000 + VIB| C -0.000170945 0.000012841 0.000000000 + VIB| H -0.000003489 -0.000033281 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Y - DY + VIB| Total Energy: -37.502086785 + VIB| ATOM X Y Z + VIB| C 0.000094295 -0.000019093 -0.000000000 + VIB| H -0.000003783 -0.000000812 0.000000000 + VIB| C 0.000004721 -0.000063764 0.000000000 + VIB| H 0.000002214 -0.000010703 -0.000000000 + VIB| C -0.000039301 0.000067101 0.000000000 + VIB| H 0.000008528 -0.000003622 0.000000000 + VIB| C -0.000074801 -0.000163196 -0.000000000 + VIB| H -0.000028149 -0.000004239 0.000000000 + VIB| C -0.000066006 0.000757508 0.000000000 + VIB| H 0.000173270 -0.000155459 0.000000000 + VIB| C -0.000066580 -0.000389167 0.000000000 + VIB| H -0.000003636 -0.000016186 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 9 coordinate: Z - DZ + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000009075 0.000015894 0.000006337 + VIB| H -0.000005486 -0.000001933 0.000008812 + VIB| C 0.000041478 -0.000005770 -0.000009848 + VIB| H 0.000003172 -0.000010306 -0.000000740 + VIB| C -0.000014045 -0.000002851 0.000006473 + VIB| H 0.000004949 -0.000001359 0.000008756 + VIB| C -0.000009500 0.000036005 -0.000078722 + VIB| H 0.000005796 0.000005787 0.000005615 + VIB| C 0.000003171 -0.000019947 0.000181234 + VIB| H 0.000001487 0.000007845 -0.000051706 + VIB| C -0.000031143 -0.000022554 -0.000079320 + VIB| H -0.000008946 -0.000000906 0.000005969 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: X - DX + VIB| Total Energy: -37.502086956 + VIB| ATOM X Y Z + VIB| C 0.000010204 0.000013708 0.000000000 + VIB| H -0.000005018 -0.000001941 -0.000000000 + VIB| C 0.000042538 -0.000006720 -0.000000000 + VIB| H 0.000001390 -0.000009791 0.000000000 + VIB| C -0.000015496 -0.000006424 0.000000000 + VIB| H 0.000002221 -0.000000615 -0.000000000 + VIB| C -0.000028850 0.000051847 -0.000000001 + VIB| H 0.000007867 0.000006208 0.000000000 + VIB| C -0.000378125 0.000152008 0.000000001 + VIB| H 0.000396212 -0.000169242 -0.000000000 + VIB| C -0.000025727 -0.000027816 -0.000000001 + VIB| H -0.000007334 -0.000001250 0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: Y - DY + VIB| Total Energy: -37.502087062 + VIB| ATOM X Y Z + VIB| C 0.000007281 0.000010512 -0.000000000 + VIB| H -0.000004173 -0.000001754 0.000000000 + VIB| C 0.000040496 -0.000006176 0.000000000 + VIB| H 0.000003682 -0.000010335 -0.000000000 + VIB| C -0.000017869 -0.000005117 -0.000000000 + VIB| H 0.000004215 -0.000000553 0.000000000 + VIB| C -0.000030621 0.000048297 0.000000000 + VIB| H 0.000006218 0.000007438 -0.000000000 + VIB| C 0.000173242 -0.000183222 -0.000000000 + VIB| H -0.000175064 0.000177228 0.000000000 + VIB| C 0.000001222 -0.000037791 0.000000000 + VIB| H -0.000008603 0.000001366 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 10 coordinate: Z - DZ + VIB| Total Energy: -37.502087135 + VIB| ATOM X Y Z + VIB| C 0.000009121 0.000015930 0.000008643 + VIB| H -0.000005488 -0.000001964 0.000000035 + VIB| C 0.000041492 -0.000005772 -0.000000741 + VIB| H 0.000003139 -0.000010290 -0.000001806 + VIB| C -0.000014085 -0.000002884 0.000008756 + VIB| H 0.000004968 -0.000001349 0.000000028 + VIB| C -0.000009551 0.000035988 0.000005395 + VIB| H 0.000005796 0.000005755 -0.000004948 + VIB| C 0.000003270 -0.000019963 -0.000051707 + VIB| H 0.000001447 0.000007865 0.000035487 + VIB| C -0.000031171 -0.000022499 0.000005970 + VIB| H -0.000008941 -0.000000903 -0.000005039 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: X - DX + VIB| Total Energy: -37.502086746 + VIB| ATOM X Y Z + VIB| C -0.000300874 0.000150255 0.000000000 + VIB| H -0.000003159 -0.000005040 -0.000000000 + VIB| C -0.000031077 -0.000031020 0.000000000 + VIB| H 0.000001775 -0.000014141 -0.000000000 + VIB| C -0.000030659 0.000033949 0.000000000 + VIB| H 0.000006008 -0.000000365 -0.000000000 + VIB| C 0.000025011 0.000000930 -0.000000000 + VIB| H 0.000000550 0.000004594 -0.000000000 + VIB| C -0.000136644 -0.000055269 0.000000000 + VIB| H 0.000007014 0.000040180 -0.000000000 + VIB| C 0.000848807 0.000046014 -0.000000000 + VIB| H -0.000389408 -0.000170796 -0.000000000 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 11 coordinate: Y - DY + VIB| Total Energy: -37.502086783 + VIB| ATOM X Y Z + VIB| C 0.000074083 -0.000183231 0.000000000 + VIB| H 0.000028436 -0.000011902 -0.000000000 + VIB| C 0.000066714 0.000064227 -0.000000000 + VIB| H -0.000000392 -0.000012576 0.000000000 + VIB| C 0.000022743 -0.000060864 0.000000000 + VIB| H 0.000005880 -0.000001771 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0.122432 0.147401 + 12 H 0.000019 0.000006 0.000041 -0.000026 -0.000026 + 13 C -0.083584 0.065716 -0.234641 0.286466 -0.109043 + 14 C 0.155454 0.240102 0.206517 -0.135688 0.421493 + 15 C -0.000005 0.000011 0.000007 -0.000011 0.000003 + 16 H 0.177363 0.152401 0.140427 -0.002657 0.115615 + 17 H -0.320383 -0.154649 -0.330040 0.129751 -0.140946 + 18 H -0.000000 -0.000028 -0.000024 0.000027 0.000001 + 19 C -0.196454 -0.341109 0.001171 -0.486815 -0.012335 + 20 C -0.000005 -0.000763 -0.203143 0.004946 -0.196688 + 21 C -0.000000 -0.000007 0.000005 -0.000013 -0.000020 + 22 H 0.361403 0.408674 -0.001431 0.196865 0.005184 + 23 H 0.000000 -0.000251 -0.068006 0.001793 -0.071698 + 24 H -0.000001 0.000020 -0.000002 0.000003 0.000045 + 25 C -0.083616 0.067365 0.234187 0.280640 0.123328 + 26 C -0.155442 -0.238841 0.208214 0.114284 0.427637 + 27 C -0.000010 0.000023 -0.000020 -0.000033 -0.000003 + 28 H 0.177429 0.151520 -0.141474 0.003145 -0.115595 + 29 H 0.320498 0.152575 -0.331098 -0.122516 -0.147286 + 30 H 0.000015 -0.000090 0.000026 0.000078 -0.000009 + 31 C 0.083524 0.065610 -0.234538 -0.286513 0.109092 + 32 C -0.155423 0.240276 0.206439 0.135612 -0.421428 + 33 C 0.000003 0.000035 0.000010 0.000006 0.000017 + 34 H -0.177336 0.152303 0.140429 0.002602 -0.115642 + 35 H 0.320263 -0.154522 -0.330079 -0.129704 0.141020 + 36 H -0.000001 -0.000060 -0.000033 -0.000016 -0.000030 + + 31 32 33 34 35 + 1 C -0.000008 -0.000036 -0.010429 0.006302 -0.000083 + 2 C -0.220055 0.203265 -0.000253 -0.000040 -0.036318 + 3 C -0.000001 0.000000 0.000001 -0.000000 0.000000 + 4 H 0.000017 -0.000011 0.000194 -0.000620 -0.000001 + 5 H 0.666839 -0.668116 0.000938 0.000090 0.108502 + 6 H 0.000012 -0.000011 -0.000001 0.000001 0.000002 + 7 C -0.006980 0.016222 0.133548 -0.116572 0.127983 + 8 C 0.010743 -0.015881 -0.078685 0.060277 -0.063861 + 9 C 0.000010 -0.000010 -0.000001 0.000002 0.000000 + 10 H 0.045634 -0.070513 -0.443213 0.389302 -0.417881 + 11 H -0.026350 0.037893 0.244978 -0.214001 0.228921 + 12 H -0.000016 0.000017 0.000017 -0.000016 0.000014 + 13 C -0.007246 -0.015625 0.118077 0.133652 -0.126904 + 14 C -0.010882 -0.015513 0.070577 0.070395 -0.063202 + 15 C -0.000010 0.000010 -0.000000 -0.000001 -0.000000 + 16 H 0.046569 0.068518 -0.391488 -0.445891 0.414170 + 17 H 0.026845 0.036806 -0.216515 -0.245316 0.226885 + 18 H 0.000021 -0.000022 0.000009 0.000012 -0.000008 + 19 C -0.000003 -0.000022 -0.009448 -0.007676 -0.000030 + 20 C 0.220432 0.202801 -0.000211 0.000022 -0.036741 + 21 C -0.000001 0.000006 -0.000006 -0.000010 0.000009 + 22 H 0.000003 -0.000037 0.000107 0.000663 -0.000024 + 23 H -0.668076 -0.666714 0.000836 -0.000130 0.109709 + 24 H 0.000004 -0.000033 -0.000000 0.000032 -0.000029 + 25 C 0.007149 0.016068 0.116135 0.134854 0.127647 + 26 C -0.010856 -0.015777 -0.069588 -0.071049 -0.063705 + 27 C -0.000002 -0.000019 -0.000001 0.000007 -0.000007 + 28 H -0.046232 -0.069932 -0.385123 -0.449961 -0.416647 + 29 H 0.026690 0.037558 0.213024 0.247540 0.228224 + 30 H -0.000011 0.000049 0.000029 -0.000018 0.000047 + 31 C 0.007036 -0.015406 0.135399 -0.117124 -0.125292 + 32 C 0.010779 -0.015433 0.079628 -0.060513 -0.062340 + 33 C -0.000002 0.000024 -0.000006 -0.000007 0.000006 + 34 H -0.045825 0.067813 -0.449312 0.391090 0.408819 + 35 H -0.026462 0.036455 -0.248342 0.214948 0.223991 + 36 H 0.000001 -0.000049 0.000019 0.000011 -0.000025 + + 36 + 1 C 0.000021 + 2 C -0.030028 + 3 C 0.000000 + 4 H -0.000001 + 5 H 0.070996 + 6 H 0.000001 + 7 C 0.127422 + 8 C -0.072325 + 9 C -0.000000 + 10 H -0.417610 + 11 H 0.227470 + 12 H 0.000015 + 13 C 0.127111 + 14 C 0.072167 + 15 C -0.000001 + 16 H -0.416599 + 17 H -0.226938 + 18 H 0.000011 + 19 C -0.000010 + 20 C 0.029919 + 21 C -0.000007 + 22 H 0.000005 + 23 H -0.070677 + 24 H 0.000003 + 25 C -0.126793 + 26 C 0.072014 + 27 C 0.000001 + 28 H 0.415518 + 29 H -0.226344 + 30 H -0.000006 + 31 C -0.127779 + 32 C -0.072491 + 33 C -0.000006 + 34 H 0.418784 + 35 H 0.228094 + 36 H 0.000000 + VIB| Frequencies after removal of the rotations and translations + VIB| Internal Low frequencies --- 4.4157 4.4630 6.9407 8.7439 + VIB| Internal Low frequencies --- 12.689 13.893 21.599 21.771 + VIB| Internal Low frequencies --- 22.180 23.612 26.894 27.354 + VIB| Internal Low frequencies --- 27.411 27.797 29.437 35.523 + VIB| Internal Low frequencies --- 35.766 37.020 41.701 48.497 + VIB| Internal Low frequencies --- 55.380 56.136 61.864 61.938 + VIB| Internal Low frequencies --- 278.73 281.39 288.97 289.09 + VIB| Internal Low frequencies --- 289.25 293.15 + + VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS + VIB| + VIB| 1 2 3 + VIB|Frequency (cm^-1) 461.196353 463.659154 578.210527 + VIB|Intensities 0.000003 0.000161 0.000000 + VIB|Red.Masses (a.u.) 2.896663 2.868849 5.970278 + VIB|Frc consts (a.u.) 0.000336 0.000339 0.001708 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 0.00 -0.00 -0.00 -0.24 -0.00 0.38 -0.00 + 2 H -0.00 -0.00 0.00 -0.00 -0.00 -0.54 0.00 0.42 0.00 + 3 C -0.00 0.00 -0.21 -0.00 -0.00 0.12 0.19 0.03 0.00 + 4 H -0.00 0.00 -0.46 0.00 0.00 0.25 0.06 -0.21 0.00 + 5 C -0.00 -0.00 0.21 -0.00 0.00 0.12 0.19 -0.03 0.00 + 6 H 0.00 0.00 0.46 -0.00 -0.00 0.25 0.06 0.21 0.00 + 7 C -0.00 -0.00 0.00 -0.00 0.00 -0.24 0.00 -0.38 -0.00 + 8 H -0.00 -0.00 0.00 -0.00 0.00 -0.54 -0.00 -0.42 -0.00 + 9 C 0.00 0.00 -0.21 0.00 0.00 0.12 -0.19 -0.03 0.00 + 10 H -0.00 0.00 -0.46 0.00 -0.00 0.25 -0.06 0.21 -0.00 + 11 C 0.00 0.00 0.21 0.00 -0.00 0.12 -0.19 0.03 0.00 + 12 H 0.00 0.00 0.45 0.00 0.00 0.25 -0.06 -0.21 0.00 + + + VIB| 4 5 6 + VIB|Frequency (cm^-1) 648.986879 781.804522 818.060026 + VIB|Intensities 0.000001 0.000004 0.008882 + VIB|Red.Masses (a.u.) 6.292539 3.432482 1.085163 + VIB|Frc consts (a.u.) 0.002858 0.003283 0.001244 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.15 -0.00 0.00 -0.00 0.00 -0.19 -0.00 -0.00 -0.04 + 2 H 0.19 -0.00 0.00 0.00 0.00 -0.36 -0.00 -0.00 0.41 + 3 C -0.24 0.23 -0.00 -0.00 0.00 0.19 0.00 -0.00 -0.03 + 4 H -0.32 0.07 0.00 -0.00 0.00 0.36 0.00 -0.00 0.41 + 5 C 0.24 0.23 0.00 -0.00 -0.00 -0.19 0.00 0.00 -0.03 + 6 H 0.32 0.07 0.00 -0.00 -0.00 -0.36 0.00 0.00 0.41 + 7 C 0.15 0.00 -0.00 0.00 -0.00 0.19 -0.00 0.00 -0.04 + 8 H -0.19 0.00 0.00 -0.00 -0.00 0.36 -0.00 0.00 0.41 + 9 C 0.24 -0.23 0.00 0.00 -0.00 -0.19 -0.00 0.00 -0.03 + 10 H 0.32 -0.07 0.00 0.00 -0.00 -0.36 -0.00 -0.00 0.41 + 11 C -0.24 -0.23 -0.00 0.00 -0.00 0.19 -0.00 -0.00 -0.03 + 12 H -0.32 -0.07 0.00 0.00 0.00 0.36 0.00 -0.00 0.41 + + + VIB| 7 8 9 + VIB|Frequency (cm^-1) 1020.008213 1024.063319 1033.632317 + VIB|Intensities 0.000001 0.000000 0.000003 + VIB|Red.Masses (a.u.) 1.236565 1.242711 5.881424 + VIB|Frc consts (a.u.) 0.003427 0.003499 0.017188 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.24 0.00 + 2 H 0.00 0.00 0.58 0.00 0.00 -0.00 0.00 0.29 -0.01 + 3 C -0.00 0.00 -0.04 -0.00 0.00 -0.07 -0.26 0.13 0.00 + 4 H -0.00 0.00 0.27 -0.00 0.00 0.49 -0.25 0.19 -0.01 + 5 C -0.00 -0.00 0.04 -0.00 -0.00 -0.07 -0.26 -0.13 0.00 + 6 H -0.00 -0.00 -0.27 -0.00 -0.00 0.49 -0.25 -0.19 -0.00 + 7 C 0.00 -0.00 0.09 0.00 -0.00 -0.00 -0.00 -0.24 -0.00 + 8 H 0.00 -0.00 -0.58 0.00 -0.00 0.00 -0.00 -0.29 0.01 + 9 C 0.00 -0.00 0.04 0.00 -0.00 0.07 0.26 -0.13 -0.00 + 10 H 0.00 -0.00 -0.27 0.00 -0.00 -0.49 0.25 -0.19 0.01 + 11 C 0.00 0.00 -0.04 0.00 0.00 0.07 0.26 0.13 -0.00 + 12 H 0.00 0.00 0.27 0.00 0.00 -0.49 0.25 0.19 0.00 + + + VIB| 10 11 12 + VIB|Frequency (cm^-1) 1066.465225 1138.172563 1147.869733 + VIB|Intensities 0.000133 0.002072 0.001775 + VIB|Red.Masses (a.u.) 6.371591 1.896163 1.914181 + VIB|Frc consts (a.u.) 0.021101 0.008147 0.008508 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 -0.29 -0.00 -0.10 0.00 0.00 -0.00 -0.13 -0.00 + 2 H -0.00 -0.30 0.00 -0.55 0.00 -0.00 -0.00 -0.15 0.00 + 3 C -0.24 0.14 -0.00 0.07 -0.10 -0.00 0.10 0.04 0.00 + 4 H -0.25 0.15 0.00 -0.01 -0.28 0.00 0.29 0.37 -0.00 + 5 C 0.24 0.14 -0.00 0.07 0.10 -0.00 -0.10 0.04 -0.00 + 6 H 0.25 0.15 0.00 -0.01 0.28 0.00 -0.29 0.37 0.00 + 7 C -0.00 -0.29 0.00 -0.10 0.00 0.00 -0.00 -0.13 0.00 + 8 H -0.00 -0.30 -0.00 -0.55 0.00 -0.00 -0.00 -0.15 0.00 + 9 C -0.24 0.14 -0.00 0.07 -0.10 -0.00 0.10 0.04 0.00 + 10 H -0.25 0.15 0.00 -0.01 -0.28 0.00 0.29 0.37 -0.00 + 11 C 0.24 0.14 -0.00 0.07 0.10 -0.00 -0.10 0.04 -0.00 + 12 H 0.25 0.15 0.00 -0.01 0.28 0.00 -0.29 0.37 0.00 + + + VIB| 13 14 15 + VIB|Frequency (cm^-1) 1149.063060 1157.132004 1190.784752 + VIB|Intensities 0.000061 0.000001 0.000001 + VIB|Red.Masses (a.u.) 1.375433 1.369572 1.275049 + VIB|Frc consts (a.u.) 0.006139 0.006286 0.006563 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.06 + 2 H 0.00 0.00 -0.56 -0.00 -0.00 -0.00 0.00 0.00 0.38 + 3 C -0.00 0.00 -0.05 0.00 0.00 -0.09 -0.00 0.00 0.06 + 4 H 0.00 0.00 0.29 0.00 0.00 0.49 -0.00 0.00 -0.41 + 5 C -0.00 -0.00 -0.05 -0.00 0.00 0.09 -0.00 -0.00 -0.06 + 6 H -0.00 -0.00 0.29 -0.00 0.00 -0.49 -0.00 -0.00 0.41 + 7 C 0.00 0.00 0.11 -0.00 -0.00 0.00 0.00 -0.00 0.06 + 8 H 0.00 0.00 -0.56 -0.00 -0.00 -0.00 0.00 0.00 -0.38 + 9 C -0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 -0.00 -0.06 + 10 H 0.00 0.00 0.29 0.00 0.00 0.49 0.00 -0.00 0.41 + 11 C -0.00 -0.00 -0.05 -0.00 0.00 0.09 0.00 -0.00 0.06 + 12 H 0.00 -0.00 0.29 -0.00 0.00 -0.49 0.00 -0.00 -0.41 + + + VIB| 16 17 18 + VIB|Frequency (cm^-1) 1308.103548 1312.560425 1335.364779 + VIB|Intensities 0.000179 0.000004 0.000001 + VIB|Red.Masses (a.u.) 1.097548 1.160230 1.168426 + VIB|Frc consts (a.u.) 0.008227 0.008816 0.009512 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.03 -0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.01 0.00 + 2 H -0.39 -0.00 0.00 0.58 -0.00 -0.00 -0.00 -0.01 -0.00 + 3 C 0.02 0.03 -0.00 -0.02 -0.03 0.00 0.03 0.05 -0.00 + 4 H 0.20 0.36 0.00 -0.14 -0.24 -0.00 0.24 0.44 0.00 + 5 C 0.02 -0.04 0.00 0.02 -0.03 0.00 0.03 -0.05 0.00 + 6 H 0.20 -0.36 -0.00 0.14 -0.24 -0.00 0.24 -0.43 -0.00 + 7 C -0.03 -0.00 0.00 -0.07 0.00 -0.00 0.00 0.01 0.00 + 8 H -0.39 -0.00 0.00 -0.58 0.00 0.00 0.00 0.01 -0.00 + 9 C 0.02 0.04 -0.00 0.02 0.03 -0.00 -0.03 -0.05 0.00 + 10 H 0.20 0.36 0.00 0.14 0.24 0.00 -0.24 -0.44 -0.00 + 11 C 0.02 -0.04 0.00 -0.02 0.03 0.00 -0.03 0.05 -0.00 + 12 H 0.20 -0.36 -0.00 -0.14 0.25 -0.00 -0.24 0.43 0.00 + + + VIB| 19 20 21 + VIB|Frequency (cm^-1) 1417.293089 1528.423971 1633.282318 + VIB|Intensities 0.000033 0.000004 0.005337 + VIB|Red.Masses (a.u.) 6.112286 1.240036 1.796514 + VIB|Frc consts (a.u.) 0.063141 0.017325 0.032730 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.28 0.00 0.00 0.06 0.00 0.00 -0.13 -0.00 -0.00 + 2 H 0.31 0.00 0.00 -0.40 -0.00 -0.00 0.55 -0.00 0.00 + 3 C 0.14 0.24 -0.00 0.03 0.05 -0.00 0.03 -0.09 -0.00 + 4 H -0.14 -0.26 0.00 -0.20 -0.35 0.00 0.20 0.20 0.00 + 5 C 0.14 -0.24 0.00 -0.03 0.05 -0.00 0.03 0.09 0.00 + 6 H -0.14 0.26 -0.00 0.20 -0.35 0.00 0.20 -0.21 -0.00 + 7 C -0.28 0.00 0.00 -0.06 -0.00 0.00 -0.13 -0.00 -0.00 + 8 H 0.31 0.00 -0.00 0.40 0.00 0.00 0.55 -0.00 0.00 + 9 C 0.14 0.24 -0.00 -0.03 -0.05 -0.00 0.03 -0.09 0.00 + 10 H -0.14 -0.26 0.00 0.20 0.35 0.00 0.20 0.20 -0.00 + 11 C 0.14 -0.24 -0.00 0.03 -0.05 0.00 0.03 0.09 0.00 + 12 H -0.14 0.26 0.00 -0.20 0.35 -0.00 0.20 -0.21 -0.00 + + + VIB| 22 23 24 + VIB|Frequency (cm^-1) 1644.394528 1726.255010 1727.283160 + VIB|Intensities 0.005109 0.000002 0.000002 + VIB|Red.Masses (a.u.) 1.781732 4.725633 4.611310 + VIB|Frc consts (a.u.) 0.033353 0.107437 0.105087 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 -0.08 -0.00 -0.31 0.00 -0.00 -0.01 -0.12 -0.00 + 2 H -0.00 -0.09 0.00 0.43 0.00 0.00 0.01 -0.15 0.00 + 3 C 0.09 0.08 -0.00 0.18 0.07 -0.00 0.08 0.27 -0.00 + 4 H -0.19 -0.44 0.00 0.01 -0.26 0.00 -0.25 -0.32 0.00 + 5 C -0.09 0.08 0.00 -0.18 0.09 0.00 0.07 -0.26 -0.00 + 6 H 0.19 -0.44 -0.00 0.01 -0.28 -0.00 -0.25 0.30 0.00 + 7 C 0.00 -0.08 0.00 0.31 -0.00 0.00 0.01 0.12 0.00 + 8 H -0.00 -0.09 -0.00 -0.43 -0.00 -0.00 -0.01 0.15 -0.00 + 9 C 0.09 0.08 -0.00 -0.18 -0.07 0.00 -0.08 -0.26 0.00 + 10 H -0.19 -0.44 0.00 -0.01 0.27 -0.00 0.25 0.32 0.00 + 11 C -0.09 0.08 0.00 0.18 -0.09 -0.00 -0.07 0.26 -0.00 + 12 H 0.19 -0.44 -0.00 -0.01 0.28 0.00 0.25 -0.30 0.00 + + + VIB| 25 26 27 + VIB|Frequency (cm^-1) 3664.187957 3681.615289 3730.865390 + VIB|Intensities 0.000005 0.010019 0.012653 + VIB|Red.Masses (a.u.) 1.107002 1.092448 1.094330 + VIB|Frc consts (a.u.) 0.510895 0.513838 0.542824 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 -0.07 -0.00 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 + 2 H 0.00 0.70 0.00 0.00 0.70 0.00 0.00 0.00 -0.00 + 3 C -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.00 + 4 H 0.05 -0.03 -0.00 0.07 -0.04 -0.00 -0.46 0.26 0.00 + 5 C -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 + 6 H 0.05 0.03 0.00 -0.07 -0.04 0.00 -0.41 -0.23 0.00 + 7 C -0.00 0.07 0.00 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 + 8 H 0.00 -0.70 0.00 0.00 0.69 0.00 0.00 0.00 -0.00 + 9 C 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.00 + 10 H -0.05 0.03 -0.00 0.07 -0.04 -0.00 -0.40 0.22 0.00 + 11 C 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 + 12 H -0.05 -0.03 0.00 -0.07 -0.04 0.00 -0.47 -0.26 0.00 + + + VIB| 28 29 30 + VIB|Frequency (cm^-1) 3731.660426 3732.656494 3757.766977 + VIB|Intensities 0.000875 0.008760 0.000021 + VIB|Red.Masses (a.u.) 1.088461 1.091071 1.095746 + VIB|Frc consts (a.u.) 0.540373 0.542247 0.559373 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 + 2 H 0.00 -0.00 -0.00 0.00 0.11 0.00 0.00 0.07 0.00 + 3 C 0.04 -0.02 -0.00 0.04 -0.02 0.00 0.04 -0.02 -0.00 + 4 H -0.40 0.22 0.00 -0.43 0.24 0.00 -0.44 0.24 0.00 + 5 C -0.04 -0.02 0.00 -0.04 -0.02 -0.00 0.04 0.02 -0.00 + 6 H 0.46 0.25 -0.00 0.43 0.24 -0.00 -0.43 -0.24 0.00 + 7 C 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 + 8 H -0.00 0.00 -0.00 -0.00 0.11 -0.00 0.00 -0.07 0.00 + 9 C -0.04 0.02 -0.00 0.04 -0.02 -0.00 -0.04 0.02 0.00 + 10 H 0.47 -0.26 0.00 -0.43 0.24 0.00 0.43 -0.24 -0.00 + 11 C 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 -0.00 + 12 H -0.41 -0.22 -0.00 0.43 0.23 -0.00 0.44 0.24 0.00 + + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 1 x 15 x 1 300240 0.0% 100.0% 0.0% + flops 1 x 1 x 15 415170 0.0% 100.0% 0.0% + flops 4 x 1 x 15 1186200 0.0% 100.0% 0.0% + flops 4 x 15 x 1 1200960 0.0% 100.0% 0.0% + flops 1 x 15 x 4 1200960 0.0% 100.0% 0.0% + flops 1 x 4 x 15 1660680 0.0% 100.0% 0.0% + flops 4 x 15 x 4 4803840 0.0% 0.0% 100.0% + flops 4 x 4 x 15 6642720 0.0% 0.0% 100.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 17.410770E+06 0.0% 34.3% 65.7% + flops max/rank 17.410770E+06 0.0% 34.3% 65.7% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 91434 0.0% 73.9% 26.1% + number of processed stacks 19955 0.0% 71.8% 28.2% + average stack size 0.0 4.7 4.2 + marketing flops 25.299000E+06 + ------------------------------------------------------------------------------- + # multiplications 937 + max memory usage/rank 752.672768E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 0 + MPI messages size (bytes): + total size 0.000000E+00 + min size 0.000000E+00 + max size 0.000000E+00 + average size 0.000000E+00 + MPI breakdown and total messages size (bytes): + size <= 128 0 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 718 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 7 + MP_Bcast 9 12. + MP_Allreduce 70 15. + MP_Sync 5 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + http://dx.doi.org/10.1002/jcc.10385 + + + Martyna, GJ; Tuckerman, ME. + JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). + A reciprocal space based method for treating long range interactions in + ab initio and force-field-based calculations in clusters. + http://dx.doi.org/10.1063/1.477923 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.110 0.110 150.237 150.237 + vb_anal 1 2.0 148.928 148.928 149.440 149.440 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-04-11 17:55:13.196 + ***** ** *** *** ** PROGRAM RAN ON nid04276 + ** **** ****** PROGRAM RAN BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 16379 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/dpassero/Exercise-8 diff --git a/Exercises/Exercise-8/vibc6h6.ref b/Exercises/Exercise-8/vibc6h6.ref new file mode 100755 index 0000000000000000000000000000000000000000..ffc3dc00a73a8ea63af59f7bab07ef19b3847e63 --- /dev/null +++ b/Exercises/Exercise-8/vibc6h6.ref @@ -0,0 +1,102 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME ./BASIS_MOLOPT + POTENTIAL_FILE_NAME ./GTH_POTENTIALS + &PRINT + &MOMENTS + PERIODIC FALSE + &END + &END + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + &END QS + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &MGRID + CUTOFF 350 + NGRIDS 5 + &END + &SCF + MAX_SCF 100 + SCF_GUESS RESTART + EPS_SCF 2.0E-7 + &DIAGONALIZATION + ALGORITHM STANDARD + + &END + &OUTER_SCF + MAX_SCF 15 + EPS_SCF 2.0E-7 + &END + &PRINT + &RESTART + &EACH + QS_SCF 0 + GEO_OPT 1 + &END + ADD_LAST NUMERIC + FILENAME RESTART + &END + &RESTART_HISTORY OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 20 20 20 + &END + &TOPOLOGY + COORD_FILE_NAME ./optc6h6.xyz + COORDINATE xyz + &END + &KIND C + BASIS_SET TZV2P-MOLOPT-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET TZV2P-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT C6H6 + RUN_TYPE VIBRATIONAL_ANALYSIS + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +&MOTION + &GEO_OPT +! to calculate vibrational spectrum tight convergence is required because frequencies are very sensitive to force constant + MAX_FORCE 0.00005 + MAX_ITER 1600 + OPTIMIZER BFGS + &BFGS + &END + &END +&END +! setup parameters to perform a Normal Modes analysis +&VIBRATIONAL_ANALYSIS +! Calculation of the IR-Intensities. + INTENSITIES +! Specify the number of processors to be used per replica environment (for parallel runs) + NPROC_REP 16 +! Specify the increment to be used to construct the HESSIAN with finite difference method + DX 0.001 + &PRINT + &PROGRAM_RUN_INFO ON + &END + &END +&END + diff --git a/Exercises/Exercise-8/vibmet.inp b/Exercises/Exercise-8/vibmet.inp new file mode 100755 index 0000000000000000000000000000000000000000..3cd5ff05303274cfe0e480600d8265f34087f294 --- /dev/null +++ b/Exercises/Exercise-8/vibmet.inp @@ -0,0 +1,105 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME ./BASIS_MOLOPT + POTENTIAL_FILE_NAME ./GTH_POTENTIALS + &PRINT + &MOMENTS + PERIODIC FALSE + &END + &END + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + &END QS + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &MGRID + CUTOFF 350 + NGRIDS 5 + &END + &SCF + MAX_SCF 100 + SCF_GUESS RESTART + EPS_SCF 1.0E-6 + &DIAGONALIZATION + ALGORITHM STANDARD + &END + &OUTER_SCF + MAX_SCF 15 + EPS_SCF 1.0E-6 + &END + &PRINT + &RESTART + &EACH + QS_SCF 0 + GEO_OPT 1 + &END + ADD_LAST NUMERIC + FILENAME RESTART + &END + &RESTART_HISTORY OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 7 7 7 + &END + &TOPOLOGY + COORD_FILE_NAME ./optmet.xyz + COORDINATE xyz + &END + &KIND O + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET SZV-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT MET + RUN_TYPE VIBRATIONAL_ANALYSIS + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +&MOTION + &GEO_OPT +! to calculate vibrational spectrum tight convergence is required because frequencies are very sensitive to force constant + MAX_FORCE 0.00005 + MAX_ITER 1600 + OPTIMIZER BFGS + &BFGS + &END + &END +&END +! setup parameters to perform a Normal Modes analysis +&VIBRATIONAL_ANALYSIS +! Calculation of the IR-Intensities. + INTENSITIES +! Specify the number of processors to be used per replica environment (for parallel runs) + NPROC_REP 16 +! Specify the increment to be used to construct the HESSIAN with finite difference method + DX 0.001 + &PRINT + &PROGRAM_RUN_INFO ON + &END + &END +&END + diff --git a/Exercises/Exercise-8/vibmet.out b/Exercises/Exercise-8/vibmet.out new file mode 100644 index 0000000000000000000000000000000000000000..a83324fa59aa60cdac22fed922cc283296519c63 --- /dev/null +++ b/Exercises/Exercise-8/vibmet.out @@ -0,0 +1,1931 @@ + DBCSR| Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 45 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogenous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + + + **** **** ****** ** PROGRAM STARTED AT 2019-04-11 17:37:19.205 + ***** ** *** *** ** PROGRAM STARTED ON nid04276 + ** **** ****** PROGRAM STARTED BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 12628 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/dpassero/Exercise-8 + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 scala + CP2K| pack acc smm_dnn smm dbcsr_acc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Apr 2 14:18:36 CEST 2019 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-6.1-CrayGNU-18.08-cuda-9.1 + CP2K| Data directory path /apps/daint/UES/jenkins/6.0.UP07/gpu/easybuild/sof + CP2K| Input file name vibmet.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name ./BASIS_MOLOPT + GLOBAL| Potential file name ./GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name ./optmet.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name MET + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type VIBRATIONAL_ANALYSIS + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Global print level LOW + GLOBAL| Total number of message passing processes 4 + GLOBAL| Number of threads for this process 12 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65844884 65844884 65844884 65844884 + MEMORY| MemFree 61303892 61303892 63057016 62545173 + MEMORY| Buffers 19476 14684 19476 16165 + MEMORY| Cached 1285720 883968 1285720 1033815 + MEMORY| Slab 159596 151036 162852 156610 + MEMORY| SReclaimable 23788 21548 23788 22348 + MEMORY| MemLikelyFree 62632876 62632876 63980740 63617501 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 6 + - Shell sets: 6 + - Shells: 8 + - Primitive Cartesian functions: 42 + - Cartesian basis functions: 12 + - Spherical basis functions: 12 + + Maximum angular momentum of- Orbital basis functions: 1 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 100 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Mixing method: DIRECT_P_MIXING + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + DBCSR| Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogenous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + + + **** **** ****** ** PROGRAM STARTED AT 2019-04-11 17:49:28.771 + ***** ** *** *** ** PROGRAM STARTED ON nid04276 + ** **** ****** PROGRAM STARTED BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 14048 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/dpassero/Exercise-8 + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 scala + CP2K| pack acc smm_dnn smm dbcsr_acc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Apr 2 14:18:36 CEST 2019 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-6.1-CrayGNU-18.08-cuda-9.1 + CP2K| Data directory path /apps/daint/UES/jenkins/6.0.UP07/gpu/easybuild/sof + CP2K| Input file name vibmet.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name ./BASIS_MOLOPT + GLOBAL| Potential file name ./GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name ./optmet.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name MET + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type VIBRATIONAL_ANALYSIS + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Global print level LOW + GLOBAL| Total number of message passing processes 48 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65844884 65844884 65844884 65844884 + MEMORY| MemFree 59684256 59684256 61450756 60935630 + MEMORY| Buffers 19456 12272 19456 14313 + MEMORY| Cached 1566516 1153544 1566516 1305988 + MEMORY| Slab 192680 179160 192680 185229 + MEMORY| SReclaimable 24936 20624 24936 21965 + MEMORY| MemLikelyFree 61295164 61295164 62640744 62277896 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 6 + - Shell sets: 6 + - Shells: 8 + - Primitive Cartesian functions: 42 + - Cartesian basis functions: 12 + - Spherical basis functions: 12 + + Maximum angular momentum of- Orbital basis functions: 1 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 100 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Mixing method: DIRECT_P_MIXING + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + ******************************************************************************* + ******************************************************************************* + ** ** + ** # # # # # # ## ** + ** # # ### # ## ### #### ## # # ### # ** + ** # # # # # ## # # # # # # ## # # # # ** + ** ## # # # # # ## # # # # # # # ## # ** + ** ## # ### # # # ## # ## # # # # ### ** + ** ** + ** ## ## # ** + ** # # # # ### # # # ### ### ** + ** # # ## # # # # # # ## # ## ** + ** #### # # # ## # ### ## # ## N. Replicas: 3 ** + ** # # # # # # ### # ### # ### N. Procs/Rep: 16 ** + ** ## ** + ** T. Laino and F. Schiffmann ** + ** 2008 - 2015 ** + ******************************************************************************* + ******************************************************************************* + + REPLICA| layout of the replica grid, number of groups 3 + REPLICA| layout of the replica grid, size of each group 16 + REPLICA| MPI process to grid (group,rank) correspondence: + ( 0 : 0, 0) ( 1 : 0, 1) ( 2 : 0, 2) ( 3 : 0, 3) + ( 4 : 0, 4) ( 5 : 0, 5) ( 6 : 0, 6) ( 7 : 0, 7) + ( 8 : 0, 8) ( 9 : 0, 9) ( 10 : 0, 10) ( 11 : 0, 11) + ( 12 : 0, 12) ( 13 : 0, 13) ( 14 : 0, 14) ( 15 : 0, 15) + ( 16 : 1, 0) ( 17 : 1, 1) ( 18 : 1, 2) ( 19 : 1, 3) + ( 20 : 1, 4) ( 21 : 1, 5) ( 22 : 1, 6) ( 23 : 1, 7) + ( 24 : 1, 8) ( 25 : 1, 9) ( 26 : 1, 10) ( 27 : 1, 11) + ( 28 : 1, 12) ( 29 : 1, 13) ( 30 : 1, 14) ( 31 : 1, 15) + ( 32 : 2, 0) ( 33 : 2, 1) ( 34 : 2, 2) ( 35 : 2, 3) + ( 36 : 2, 4) ( 37 : 2, 5) ( 38 : 2, 6) ( 39 : 2, 7) + ( 40 : 2, 8) ( 41 : 2, 9) ( 42 : 2, 10) ( 43 : 2, 11) + ( 44 : 2, 12) ( 45 : 2, 13) ( 46 : 2, 14) ( 47 : 2, 15) + + VIB| Vibrational Analysis Info + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X + DX + VIB| Total Energy: -23.987769308 + VIB| ATOM X Y Z + VIB| C -0.000813228 -0.000026144 0.000007566 + VIB| O 0.000066905 0.000040548 -0.000043897 + VIB| H 0.000423098 -0.000084685 -0.000000696 + VIB| H -0.000005122 -0.000017789 0.000000283 + VIB| H 0.000113420 0.000054975 0.000138605 + VIB| H 0.000114005 0.000048407 -0.000141006 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 1 coordinate: Y + DY + VIB| Total Energy: -23.987769469 + VIB| ATOM X Y Z + VIB| C -0.000030692 -0.000495752 0.000007564 + VIB| O -0.000049466 0.000213257 -0.000043893 + VIB| H -0.000112366 0.000059553 -0.000000694 + VIB| H 0.000013786 0.000045867 0.000000278 + VIB| H 0.000033190 0.000098426 0.000111171 + VIB| H 0.000033776 0.000091863 -0.000113571 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 1 coordinate: Z + DZ + VIB| Total Energy: -23.987769326 + VIB| ATOM X Y Z + VIB| C -0.000008603 -0.000003722 -0.000793865 + VIB| O -0.000010975 0.000014046 0.000002359 + VIB| H -0.000026661 -0.000009828 0.000065441 + VIB| H -0.000006816 0.000026898 0.000002591 + VIB| H 0.000113859 0.000109518 0.000335610 + VIB| H -0.000172923 -0.000121604 0.000341536 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X + DX + VIB| Total Energy: -23.987769330 + VIB| ATOM X Y Z + VIB| C 0.000069914 -0.000041837 0.000007557 + VIB| O -0.000766407 0.000130246 -0.000043566 + VIB| H -0.000032545 -0.000049559 -0.000000694 + VIB| H 0.000493146 -0.000061163 0.000000254 + VIB| H -0.000033213 0.000010188 -0.000004854 + VIB| H -0.000032628 0.000003618 0.000002455 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 2 coordinate: Y + DY + VIB| Total Energy: -23.987769474 + VIB| ATOM X Y Z + VIB| C 0.000018540 0.000196652 0.000007561 + VIB| O 0.000105163 -0.000502608 -0.000043701 + VIB| H -0.000025241 0.000009708 -0.000000695 + VIB| H -0.000163570 0.000097621 0.000000286 + VIB| H -0.000035637 0.000028076 -0.000010743 + VIB| H -0.000035053 0.000021497 0.000008343 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 2 coordinate: Z + DZ + VIB| Total Energy: -23.987769482 + VIB| ATOM X Y Z + VIB| C -0.000008009 -0.000003297 0.000053777 + VIB| O -0.000009401 0.000014858 -0.000428991 + VIB| H -0.000026759 -0.000009817 -0.000001500 + VIB| H -0.000006981 0.000026905 0.000003125 + VIB| H -0.000033526 0.000021535 -0.000011509 + VIB| H -0.000026055 -0.000034047 -0.000004916 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X + DX + VIB| Total Energy: -23.987769457 + VIB| ATOM X Y Z + VIB| C 0.000443190 -0.000089122 0.000007558 + VIB| O -0.000016766 0.000015560 -0.000043891 + VIB| H -0.000497867 0.000077528 -0.000000692 + VIB| H -0.000006223 0.000029259 0.000000281 + VIB| H -0.000017404 -0.000005620 -0.000007768 + VIB| H -0.000016821 -0.000012190 0.000005369 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 3 coordinate: Y + DY + VIB| Total Energy: -23.987769667 + VIB| ATOM X Y Z + VIB| C -0.000083083 0.000066215 0.000007560 + VIB| O -0.000050707 0.000033518 -0.000043891 + VIB| H 0.000060440 -0.000094146 -0.000000694 + VIB| H -0.000006028 0.000035249 0.000000280 + VIB| H -0.000016729 -0.000009483 -0.000005562 + VIB| H -0.000016146 -0.000016053 0.000003162 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 3 coordinate: Z + DZ + VIB| Total Energy: -23.987769688 + VIB| ATOM X Y Z + VIB| C -0.000008079 -0.000003262 0.000073687 + VIB| O -0.000010976 0.000014031 -0.000044712 + VIB| H -0.000026673 -0.000009840 -0.000060132 + VIB| H -0.000006814 0.000026893 -0.000000336 + VIB| H 0.000003332 -0.000010601 -0.000007098 + VIB| H -0.000062906 -0.000001912 -0.000000502 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: X + DX + VIB| Total Energy: -23.987769462 + VIB| ATOM X Y Z + VIB| C -0.000006279 0.000017311 0.000007559 + VIB| O 0.000487399 -0.000142381 -0.000043922 + VIB| H -0.000026175 -0.000009027 -0.000000694 + VIB| H -0.000506240 0.000158570 0.000000311 + VIB| H -0.000031382 -0.000000863 -0.000005980 + VIB| H -0.000030798 -0.000007433 0.000003581 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 4 coordinate: Y + DY + VIB| Total Energy: -23.987769699 + VIB| ATOM X Y Z + VIB| C -0.000052677 0.000015728 0.000007562 + VIB| O -0.000098740 0.000084597 -0.000043890 + VIB| H -0.000024400 -0.000001463 -0.000000694 + VIB| H 0.000125113 -0.000065454 0.000000276 + VIB| H -0.000030716 -0.000005564 -0.000004379 + VIB| H -0.000030132 -0.000012135 0.000001979 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 4 coordinate: Z + DZ + VIB| Total Energy: -23.987769718 + VIB| ATOM X Y Z + VIB| C -0.000007977 -0.000003283 0.000009843 + VIB| O -0.000010870 0.000013988 -0.000041047 + VIB| H -0.000026761 -0.000009817 -0.000001320 + VIB| H -0.000006919 0.000026927 -0.000001922 + VIB| H -0.000031176 -0.000001918 -0.000004847 + VIB| H -0.000028408 -0.000010591 0.000001743 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X + DX + VIB| Total Energy: -23.987769618 + VIB| ATOM X Y Z + VIB| C 0.000135619 0.000059937 0.000151170 + VIB| O -0.000014110 0.000008476 -0.000047342 + VIB| H -0.000014091 0.000003533 0.000032705 + VIB| H -0.000008112 0.000026263 -0.000000815 + VIB| H -0.000172187 -0.000066884 -0.000159653 + VIB| H -0.000039149 -0.000016069 -0.000015361 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 5 coordinate: Y + DY + VIB| Total Energy: -23.987769659 + VIB| ATOM X Y Z + VIB| C 0.000049912 0.000098250 0.000119815 + VIB| O 0.000002182 0.000045031 -0.000019399 + VIB| H -0.000029407 -0.000016331 -0.000008322 + VIB| H -0.000004704 0.000024301 0.000001329 + VIB| H -0.000094013 -0.000116764 -0.000123728 + VIB| H -0.000036034 -0.000019217 -0.000008648 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 5 coordinate: Z + DZ + VIB| Total Energy: -23.987769538 + VIB| ATOM X Y Z + VIB| C 0.000134793 0.000112144 0.000347012 + VIB| O -0.000011339 0.000007786 -0.000050914 + VIB| H -0.000030028 -0.000010886 -0.000003291 + VIB| H -0.000008300 0.000027010 -0.000000082 + VIB| H -0.000185068 -0.000122027 -0.000355869 + VIB| H -0.000012055 0.000001198 0.000024021 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X + DX + VIB| Total Energy: -23.987769618 + VIB| ATOM X Y Z + VIB| C 0.000135620 0.000059943 -0.000136052 + VIB| O -0.000014121 0.000008488 -0.000040440 + VIB| H -0.000014088 0.000003530 -0.000034093 + VIB| H -0.000008098 0.000026260 0.000001377 + VIB| H -0.000039739 -0.000009506 0.000012954 + VIB| H -0.000171606 -0.000073460 0.000157259 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 6 coordinate: Y + DY + VIB| Total Energy: -23.987769652 + VIB| ATOM X Y Z + VIB| C 0.000049912 0.000098245 -0.000104697 + VIB| O 0.000002178 0.000045032 -0.000068382 + VIB| H -0.000029403 -0.000016330 0.000006934 + VIB| H -0.000004699 0.000024301 -0.000000767 + VIB| H -0.000036622 -0.000012649 0.000006245 + VIB| H -0.000093429 -0.000123330 0.000121330 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 6 coordinate: Z + DZ + VIB| Total Energy: -23.987769545 + VIB| ATOM X Y Z + VIB| C -0.000151241 -0.000119113 0.000347639 + VIB| O -0.000010612 0.000020280 -0.000050919 + VIB| H -0.000023486 -0.000008748 -0.000003303 + VIB| H -0.000005330 0.000026781 -0.000000082 + VIB| H -0.000047541 -0.000013720 0.000017459 + VIB| H 0.000125974 0.000109913 -0.000349924 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X - DX + VIB| Total Energy: -23.987769323 + VIB| ATOM X Y Z + VIB| C 0.000798831 0.000019047 0.000007553 + VIB| O -0.000088880 -0.000012484 -0.000043884 + VIB| H -0.000477943 0.000065421 -0.000000692 + VIB| H -0.000008519 0.000071578 0.000000278 + VIB| H -0.000173689 -0.000060830 -0.000147431 + VIB| H -0.000173106 -0.000067403 0.000145035 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 1 coordinate: Y - DY + VIB| Total Energy: -23.987769475 + VIB| ATOM X Y Z + VIB| C 0.000014496 0.000490325 0.000007559 + VIB| O 0.000027572 -0.000185896 -0.000043890 + VIB| H 0.000058941 -0.000079327 -0.000000694 + VIB| H -0.000027416 0.000007880 0.000000284 + VIB| H -0.000093319 -0.000104506 -0.000120093 + VIB| H -0.000092735 -0.000111081 0.000117692 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 1 coordinate: Z - DZ + VIB| Total Energy: -23.987769310 + VIB| ATOM X Y Z + VIB| C -0.000008607 -0.000003713 0.000808977 + VIB| O -0.000010972 0.000014041 -0.000090140 + VIB| H -0.000026660 -0.000009830 -0.000066829 + VIB| H -0.000006810 0.000026891 -0.000002028 + VIB| H -0.000173506 -0.000115035 -0.000343939 + VIB| H 0.000114440 0.000102945 -0.000337998 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X - DX + VIB| Total Energy: -23.987769351 + VIB| ATOM X Y Z + VIB| C -0.000085876 0.000035218 0.000007563 + VIB| O 0.000746577 -0.000100606 -0.000044144 + VIB| H -0.000020983 0.000029935 -0.000000694 + VIB| H -0.000505171 0.000114440 0.000000307 + VIB| H -0.000026954 -0.000016143 -0.000004131 + VIB| H -0.000026371 -0.000022713 0.000001731 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 2 coordinate: Y - DY + VIB| Total Energy: -23.987769446 + VIB| ATOM X Y Z + VIB| C -0.000034494 -0.000202504 0.000007562 + VIB| O -0.000125707 0.000531518 -0.000044005 + VIB| H -0.000028280 -0.000029319 -0.000000693 + VIB| H 0.000149844 -0.000043689 0.000000275 + VIB| H -0.000024538 -0.000033982 0.000001750 + VIB| H -0.000023952 -0.000040541 -0.000004150 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 2 coordinate: Z - DZ + VIB| Total Energy: -23.987769570 + VIB| ATOM X Y Z + VIB| C -0.000007999 -0.000003294 -0.000038683 + VIB| O -0.000009971 0.000014563 0.000341691 + VIB| H -0.000026758 -0.000009818 0.000000110 + VIB| H -0.000006919 0.000026902 -0.000002557 + VIB| H -0.000026633 -0.000027475 0.000002527 + VIB| H -0.000032949 0.000014961 0.000009120 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X - DX + VIB| Total Energy: -23.987769511 + VIB| ATOM X Y Z + VIB| C -0.000457870 0.000082178 0.000007562 + VIB| O -0.000005211 0.000012517 -0.000043891 + VIB| H 0.000443074 -0.000096804 -0.000000696 + VIB| H -0.000007399 0.000024538 0.000000281 + VIB| H -0.000042762 -0.000000323 -0.000001223 + VIB| H -0.000042177 -0.000006894 -0.000001176 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 3 coordinate: Y - DY + VIB| Total Energy: -23.987769686 + VIB| ATOM X Y Z + VIB| C 0.000067021 -0.000072658 0.000007560 + VIB| O 0.000028773 -0.000005499 -0.000043892 + VIB| H -0.000113877 0.000074433 -0.000000694 + VIB| H -0.000007596 0.000018539 0.000000282 + VIB| H -0.000043443 0.000003536 -0.000003428 + VIB| H -0.000042858 -0.000003034 0.000001028 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 3 coordinate: Z - DZ + VIB| Total Energy: -23.987769690 + VIB| ATOM X Y Z + VIB| C -0.000008075 -0.000003268 -0.000058574 + VIB| O -0.000010980 0.000014034 -0.000043088 + VIB| H -0.000026676 -0.000009840 0.000058751 + VIB| H -0.000006812 0.000026895 0.000000908 + VIB| H -0.000063492 0.000004661 -0.000001893 + VIB| H 0.000003918 -0.000017172 0.000004702 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: X - DX + VIB| Total Energy: -23.987769475 + VIB| ATOM X Y Z + VIB| C -0.000009675 -0.000023895 0.000007561 + VIB| O -0.000510912 0.000171022 -0.000043861 + VIB| H -0.000027354 -0.000010611 -0.000000694 + VIB| H 0.000494168 -0.000105338 0.000000250 + VIB| H -0.000028785 -0.000005084 -0.000003007 + VIB| H -0.000028201 -0.000011654 0.000000607 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 4 coordinate: Y - DY + VIB| Total Energy: -23.987769645 + VIB| ATOM X Y Z + VIB| C 0.000040671 -0.000010906 0.000007236 + VIB| O 0.000068934 -0.000066569 -0.000043708 + VIB| H -0.000029787 -0.000018424 -0.000000702 + VIB| H -0.000133442 0.000118481 0.000000221 + VIB| H -0.000029739 -0.000000563 -0.000004912 + VIB| H -0.000029280 -0.000007127 0.000002717 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 4 coordinate: Z - DZ + VIB| Total Energy: -23.987769717 + VIB| ATOM X Y Z + VIB| C -0.000007983 -0.000003272 0.000005249 + VIB| O -0.000010814 0.000013978 -0.000046732 + VIB| H -0.000026760 -0.000009816 -0.000000068 + VIB| H -0.000006981 0.000026936 0.000002486 + VIB| H -0.000028988 -0.000004020 -0.000004133 + VIB| H -0.000030597 -0.000008493 0.000002460 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X - DX + VIB| Total Energy: -23.987769678 + VIB| ATOM X Y Z + VIB| C -0.000151490 -0.000066567 -0.000136196 + VIB| O -0.000007861 0.000019588 -0.000040439 + VIB| H -0.000039447 -0.000023181 -0.000034121 + VIB| H -0.000005505 0.000027527 0.000001378 + VIB| H 0.000111951 0.000061004 0.000150820 + VIB| H -0.000019850 -0.000003010 0.000019563 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 5 coordinate: Y - DY + VIB| Total Energy: -23.987769665 + VIB| ATOM X Y Z + VIB| C -0.000065897 -0.000104676 -0.000104734 + VIB| O -0.000024155 -0.000017022 -0.000068404 + VIB| H -0.000024108 -0.000003310 0.000006941 + VIB| H -0.000008918 0.000029488 -0.000000768 + VIB| H 0.000033867 0.000110731 0.000114786 + VIB| H -0.000022958 0.000000134 0.000012841 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 5 coordinate: Z - DZ + VIB| Total Energy: -23.987769547 + VIB| ATOM X Y Z + VIB| C -0.000151244 -0.000119116 -0.000332531 + VIB| O -0.000010617 0.000020286 -0.000036859 + VIB| H -0.000023482 -0.000008748 0.000001915 + VIB| H -0.000005326 0.000026781 0.000000641 + VIB| H 0.000125388 0.000116480 0.000347529 + VIB| H -0.000046956 -0.000020290 -0.000019855 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X - DX + VIB| Total Energy: -23.987769677 + VIB| ATOM X Y Z + VIB| C -0.000151494 -0.000066577 0.000151318 + VIB| O -0.000007837 0.000019571 -0.000047344 + VIB| H -0.000039453 -0.000023176 0.000032733 + VIB| H -0.000005532 0.000027531 -0.000000816 + VIB| H -0.000020431 0.000003566 -0.000021958 + VIB| H 0.000112543 0.000054446 -0.000153229 + VIB| REPLICA Nr. 2- Energy and Forces for particle: 6 coordinate: Y - DY + VIB| Total Energy: -23.987769671 + VIB| ATOM X Y Z + VIB| C -0.000065895 -0.000104685 0.000119858 + VIB| O -0.000024150 -0.000017011 -0.000019379 + VIB| H -0.000024109 -0.000003309 -0.000008329 + VIB| H -0.000008923 0.000029490 0.000001329 + VIB| H -0.000023545 0.000006702 -0.000015247 + VIB| H 0.000034453 0.000104160 -0.000117187 + VIB| REPLICA Nr. 3- Energy and Forces for particle: 6 coordinate: Z - DZ + VIB| Total Energy: -23.987769541 + VIB| ATOM X Y Z + VIB| C 0.000134791 0.000112142 -0.000331885 + VIB| O -0.000011342 0.000007792 -0.000036868 + VIB| H -0.000030025 -0.000010886 0.000001903 + VIB| H -0.000008297 0.000027010 0.000000643 + VIB| H -0.000012642 0.000007765 -0.000026424 + VIB| H -0.000184482 -0.000128597 0.000353464 + VIB| + Minimum Structure - Energy and Forces: + VIB| Total Energy: -23.987769719 + VIB| ATOM X Y Z + VIB| C -0.000007980 -0.000003278 0.000007560 + VIB| O -0.000010989 0.000014035 -0.000043892 + VIB| H -0.000026756 -0.000009821 -0.000000694 + VIB| H -0.000006803 0.000026894 0.000000281 + VIB| H -0.000030087 -0.000002975 -0.000004498 + VIB| H -0.000029502 -0.000009545 0.000002099 + VIB| Hessian in cartesian coordinates + + 1 2 3 4 5 + 1 C 36.814803 1.031975 -0.000076 -3.082573 -1.049356 + 2 C 1.032037 22.519173 0.000184 1.524669 -7.897985 + 3 C -0.000306 -0.000101 36.604325 0.000107 0.000010 + 4 O -3.082482 1.524316 0.000048 25.938242 -3.957972 + 5 O -1.049321 -7.897925 -0.000109 -3.957670 17.728808 + 6 O 0.000256 0.000075 -1.830247 -0.009909 -0.005198 + 7 H -71.031833 13.504667 0.000058 0.789722 -0.207553 + 8 H 11.833297 -10.948326 -0.000188 5.429711 -2.665654 + 9 H 0.000359 -0.000042 -10.427300 -0.000058 0.000097 + 10 H -0.267851 -3.248017 0.000447 -68.188225 21.407161 + 11 H 7.045033 -2.994611 -0.000552 11.994213 -9.651886 + 12 H -0.000460 0.000456 -0.364175 0.003649 -0.000747 + 13 H -22.633693 -9.973100 -22.653883 0.427490 0.758094 + 14 H -9.129275 -15.997720 -17.702221 -1.798501 -4.238775 + 15 H -22.549079 -18.231253 -53.570930 0.049405 0.853296 + 16 H -22.633855 -9.973231 22.653713 0.427373 0.758241 + 17 H -9.129652 -15.998694 17.701925 -1.798466 -4.237357 + 18 H 22.549431 18.231195 -53.569764 -0.049496 -0.853281 + + 6 7 8 9 10 + 1 C 0.000199 -71.033319 11.833124 0.000351 -0.267744 + 2 C 0.000063 13.504075 -10.947751 -0.000453 -3.248409 + 3 C -1.829492 0.000335 -0.000039 -10.426546 0.000148 + 4 O -0.009766 0.789283 5.428702 -0.000255 -68.187811 + 5 O -0.005056 -0.207911 -2.665034 0.000168 21.406419 + 6 O 13.212389 -0.000012 -0.000063 0.110896 0.004173 + 7 H 0.000066 256.057707 -47.436722 -0.000761 -0.320924 + 8 H -0.000057 -47.440962 45.875367 -0.000037 -0.431294 + 9 H 0.109948 -0.000978 -0.000152 32.351468 0.000048 + 10 H 0.004229 -0.320074 -0.426783 0.000526 272.240287 + 11 H -0.000220 -1.284726 -4.547326 0.000297 -71.817135 + 12 H -0.388134 0.000073 0.000535 0.338522 -0.016520 + 13 H 0.470770 -6.900605 -7.269691 -18.184767 0.706662 + 14 H -3.347501 1.441412 3.542777 4.153352 -1.148516 + 15 H 0.958698 1.781012 0.580795 1.416451 0.809150 + 16 H -0.470889 -6.900303 -7.269208 18.184793 0.706795 + 17 H 3.347418 1.441264 3.542756 -4.152696 -1.148544 + 18 H 0.958675 -1.781120 -0.580765 1.416205 -0.809163 + + 11 12 13 14 15 + 1 C 7.358905 -0.000419 -22.633646 -9.129542 -22.549138 + 2 C -2.099657 0.000833 -9.972710 -15.997308 -18.230901 + 3 C -0.025743 -0.362086 -22.653949 -17.701893 -53.570490 + 4 O 11.452671 0.003824 0.426836 -1.798935 0.049307 + 5 O -10.325124 -0.000697 0.758979 -4.238457 0.853769 + 6 O 0.012424 -0.388298 0.471453 -3.347217 0.959949 + 7 H -1.465836 0.000128 -6.900007 1.441962 1.781430 + 8 H -4.615739 0.000294 -7.269505 3.543449 0.581725 + 9 H -0.002301 0.340859 -18.185322 4.153636 1.416955 + 10 H -70.360266 -0.016861 0.709612 -1.146709 0.809377 + 11 H 50.054308 0.002356 0.344005 1.411393 -0.062205 + 12 H -0.014951 1.199695 0.596697 -0.570486 0.196763 + 13 H 0.266006 0.595347 77.322106 34.799920 84.484155 + 14 H 1.360996 -0.571983 34.802036 61.907947 64.904704 + 15 H -0.145069 0.194331 84.488764 64.906641 191.415121 + 16 H 0.231807 -0.595837 5.251800 3.558292 -9.497580 + 17 H 1.362781 0.570937 3.553725 5.266045 -5.847583 + 18 H 0.200765 0.195304 9.503781 5.847955 -11.939951 + + 16 17 18 + 1 C -22.634052 -9.129443 22.548750 + 2 C -9.973995 -15.997587 18.230527 + 3 C 22.654263 17.702375 -53.568951 + 4 O 0.429235 -1.798257 -0.049854 + 5 O 0.756980 -4.237773 -0.852995 + 6 O -0.471566 3.347065 0.959681 + 7 H -6.902593 1.440677 -1.779495 + 8 H -7.267590 3.543511 -0.581917 + 9 H 18.185215 -4.153596 1.416750 + 10 H 0.698248 -1.149304 -0.807410 + 11 H 0.345904 1.411981 0.062193 + 12 H -0.596837 0.570622 0.197505 + 13 H 5.254420 3.558458 9.497109 + 14 H 3.557381 5.266019 5.846895 + 15 H -9.500525 -5.848617 -11.941814 + 16 H 77.325250 34.800502 -84.484111 + 17 H 34.806917 61.906683 -64.905526 + 18 H -84.492637 -64.907555 191.412554 + VIB| Cartesian Low frequencies ----0.43126 -0.51746E-01 0.23972 1.4835 + VIB| Cartesian Low frequencies --- 2.4876 5.6832 11.531 22.703 + VIB| Cartesian Low frequencies --- 23.460 + VIB| Eigenvectors before removal of rotations and translations + + 1 2 3 4 5 + 1 C 0.830612 0.000374 0.004189 0.000169 0.010354 + 2 C 0.027200 -0.000041 0.001205 -0.000293 -0.684245 + 3 C -0.004152 -0.010195 0.834378 0.073574 0.001300 + 4 O -0.001293 -0.000095 0.000358 0.000304 0.128019 + 5 O -0.008457 -0.000054 0.000935 -0.000249 -0.609894 + 6 O 0.000140 -0.008884 -0.002823 0.057141 -0.000054 + 7 H 0.274051 0.000135 0.001404 0.000052 -0.002506 + 8 H 0.161076 0.000112 0.001196 -0.000070 -0.222395 + 9 H -0.001625 0.514465 0.270528 0.294587 0.000292 + 10 H -0.039992 -0.000093 0.000089 0.000152 0.027693 + 11 H -0.154991 -0.000101 0.000249 0.000062 -0.164814 + 12 H 0.000393 -0.477278 -0.062439 0.873463 -0.000445 + 13 H 0.295449 0.441176 -0.007195 0.235659 -0.009373 + 14 H -0.061540 0.013804 -0.138734 0.033174 -0.181621 + 15 H -0.000504 -0.242881 0.306654 -0.119106 -0.000536 + 16 H 0.295879 -0.440854 0.010255 -0.235550 -0.009091 + 17 H -0.062865 -0.013934 0.138647 -0.033346 -0.181061 + 18 H -0.002238 -0.242867 0.306649 -0.119102 0.001691 + + 6 7 8 9 10 + 1 C -0.108064 -0.000200 0.118263 0.167692 -0.000616 + 2 C -0.077558 -0.000225 -0.548513 0.286587 -0.000210 + 3 C 0.000538 0.111233 -0.000064 -0.000136 -0.361037 + 4 O -0.910130 -0.000786 -0.015508 -0.006335 0.000258 + 5 O -0.062711 0.000240 0.746446 -0.162240 0.000171 + 6 O -0.000928 0.948040 -0.000330 0.000067 0.311901 + 7 H 0.002816 -0.000069 0.001280 -0.083074 0.000103 + 8 H 0.133978 -0.000082 -0.303216 -0.482776 0.001184 + 9 H 0.000280 -0.057037 0.000138 0.000565 0.193118 + 10 H -0.279471 -0.000444 -0.104968 -0.149156 0.000149 + 11 H -0.189160 -0.000725 -0.105560 -0.593835 0.000338 + 12 H 0.000346 -0.067009 0.000044 0.000126 0.029038 + 13 H 0.026982 -0.020700 -0.081365 -0.183973 0.000355 + 14 H -0.091758 0.196146 0.007305 0.297945 -0.589042 + 15 H -0.000944 -0.040489 -0.011323 0.032627 0.144147 + 16 H 0.026930 0.020545 -0.081395 -0.184009 0.000401 + 17 H -0.091199 -0.196214 0.007877 0.299947 0.587925 + 18 H 0.001480 -0.040484 0.011515 -0.031841 0.144312 + + 11 12 13 14 15 + 1 C 0.331255 -0.046731 -0.000459 0.214166 -0.009327 + 2 C -0.023031 0.340417 -0.000054 0.045828 -0.151812 + 3 C -0.000544 -0.000031 0.234288 0.000505 -0.000016 + 4 O -0.314121 -0.003605 -0.000038 0.036816 0.005202 + 5 O -0.159881 0.090199 -0.000016 0.016460 -0.000444 + 6 O 0.000615 0.000000 0.024122 0.000030 0.000000 + 7 H 0.013311 -0.148289 -0.000230 0.102554 -0.491570 + 8 H -0.415996 -0.539758 -0.000586 0.278165 0.102246 + 9 H -0.000051 0.000048 -0.731120 -0.001490 0.000002 + 10 H 0.133522 -0.008668 -0.000040 -0.004978 -0.023772 + 11 H 0.690636 0.014573 -0.000039 -0.044621 0.013260 + 12 H -0.000039 0.000001 0.005857 0.000010 -0.000000 + 13 H -0.134605 0.168567 0.397840 -0.485373 0.263614 + 14 H 0.168399 -0.481274 -0.203634 -0.224405 0.205102 + 15 H 0.045918 0.141602 -0.077314 0.378913 0.500467 + 16 H -0.134678 0.168609 -0.395818 -0.487004 0.263597 + 17 H 0.169208 -0.481248 0.204505 -0.223569 0.205087 + 18 H -0.045985 -0.141590 -0.075768 -0.379236 -0.500432 + + 16 17 18 + 1 C 0.000385 -0.312930 0.019486 + 2 C 0.000027 -0.015717 0.015640 + 3 C -0.317277 -0.000381 0.000024 + 4 O 0.000018 0.013480 0.233969 + 5 O -0.000008 -0.002276 -0.080907 + 6 O 0.001373 0.000001 -0.000008 + 7 H -0.000955 0.801915 -0.024149 + 8 H 0.000203 -0.171319 0.007575 + 9 H -0.016396 -0.000023 0.000003 + 10 H -0.000083 -0.046322 -0.930390 + 11 H 0.000068 0.004792 0.264327 + 12 H 0.001467 0.000005 0.000056 + 13 H 0.303166 0.137017 -0.014298 + 14 H 0.230115 0.114666 -0.005095 + 15 H 0.551444 0.286619 -0.027447 + 16 H -0.303533 0.136280 -0.014167 + 17 H -0.230411 0.114109 -0.005018 + 18 H 0.552165 -0.285288 0.027277 + VIB| Frequencies after removal of the rotations and translations + VIB| Internal Low frequencies --- 2.4672 22.397 23.448 28.613 + VIB| Internal Low frequencies --- 40.430 51.922 58.041 58.289 + VIB| Internal Low frequencies --- 271.34 291.43 293.00 311.35 + + VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS + VIB| + VIB| 1 2 3 + VIB|Frequency (cm^-1) 344.732923 1038.677522 1062.774557 + VIB|Intensities 0.009142 0.004245 0.004217 + VIB|Red.Masses (a.u.) 1.068925 5.477054 1.127462 + VIB|Frc consts (a.u.) 0.000039 0.016321 0.003682 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 0.01 -0.07 0.43 0.00 -0.06 -0.08 0.00 + 2 O -0.00 -0.00 -0.06 0.02 -0.39 0.00 0.00 0.03 -0.00 + 3 H 0.00 0.00 0.30 -0.01 0.69 -0.00 0.08 0.52 -0.00 + 4 H 0.00 0.00 0.87 0.24 0.23 -0.00 0.16 0.63 -0.00 + 5 H 0.24 -0.02 -0.12 0.17 0.08 0.03 0.20 -0.32 -0.03 + 6 H -0.24 0.02 -0.12 0.17 0.08 -0.03 0.20 -0.32 0.03 + + + VIB| 4 5 6 + VIB|Frequency (cm^-1) 1174.003599 1395.520411 1581.471075 + VIB|Intensities 0.001370 0.003239 0.002177 + VIB|Red.Masses (a.u.) 1.202785 1.248785 1.134937 + VIB|Frc consts (a.u.) 0.005850 0.012126 0.018176 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 0.12 0.11 -0.00 -0.00 -0.01 0.10 -0.00 + 2 O -0.00 -0.00 -0.05 -0.07 -0.04 0.00 -0.00 0.02 0.00 + 3 H -0.00 -0.00 -0.21 0.02 -0.47 0.00 -0.16 -0.57 0.00 + 4 H -0.00 -0.00 -0.02 0.16 0.78 -0.00 -0.01 0.01 0.00 + 5 H 0.00 0.67 -0.17 -0.15 0.19 0.05 0.18 -0.51 0.15 + 6 H -0.00 -0.66 -0.17 -0.15 0.20 -0.05 0.18 -0.51 -0.15 + + + VIB| 7 8 9 + VIB|Frequency (cm^-1) 1672.063519 1675.627681 3615.241666 + VIB|Intensities 0.004043 0.003671 0.002551 + VIB|Red.Masses (a.u.) 1.060727 1.055816 1.029788 + VIB|Frc consts (a.u.) 0.021227 0.021309 0.450370 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 -0.07 0.06 0.01 0.00 -0.00 -0.04 -0.00 + 2 O 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 + 3 H 0.00 0.00 0.75 0.11 0.28 -0.00 -0.50 0.10 0.00 + 4 H 0.00 0.00 -0.01 -0.01 -0.05 0.00 -0.02 0.01 -0.00 + 5 H -0.41 0.21 0.08 -0.50 -0.23 0.39 0.27 0.21 0.51 + 6 H 0.41 -0.21 0.08 -0.50 -0.23 -0.39 0.27 0.21 -0.51 + + + VIB| 10 11 12 + VIB|Frequency (cm^-1) 3746.689833 3756.804830 3872.637819 + VIB|Intensities 0.003961 0.004766 0.006077 + VIB|Red.Masses (a.u.) 1.110030 1.107971 1.068368 + VIB|Frc consts (a.u.) 0.560013 0.565035 0.615206 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 -0.10 0.10 0.00 0.00 0.01 0.00 0.00 + 2 O 0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.02 -0.00 + 3 H -0.00 0.00 -0.02 -0.84 0.18 0.00 -0.03 0.01 0.00 + 4 H -0.00 0.00 0.00 0.05 -0.01 -0.00 -0.96 0.27 0.00 + 5 H 0.32 0.24 0.58 -0.14 -0.12 -0.30 -0.01 -0.01 -0.03 + 6 H -0.32 -0.24 0.58 -0.14 -0.12 0.30 -0.01 -0.01 0.03 + + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 1 x 7 x 1 25536 0.0% 100.0% 0.0% + flops 1 x 1 x 7 49560 0.0% 100.0% 0.0% + flops 4 x 7 x 1 51072 0.0% 100.0% 0.0% + flops 1 x 7 x 4 51072 0.0% 100.0% 0.0% + flops 1 x 4 x 7 79296 0.0% 100.0% 0.0% + flops 4 x 1 x 7 79296 0.0% 100.0% 0.0% + flops 4 x 7 x 4 102144 0.0% 0.0% 100.0% + flops 4 x 4 x 7 237888 0.0% 0.0% 100.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 675.864000E+03 0.0% 49.7% 50.3% + flops max/rank 63.672000E+03 0.0% 30.7% 69.3% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 11538 0.0% 86.8% 13.2% + number of processed stacks 7134 0.0% 78.7% 21.3% + average stack size 0.0 1.8 1.0 + marketing flops 943.488000E+03 + ------------------------------------------------------------------------------- + # multiplications 159 + max memory usage/rank 187.215872E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 44928 + MPI messages size (bytes): + total size 2.051136E+06 + min size 0.000000E+00 + max size 224.000000E+00 + average size 45.653847E+00 + MPI breakdown and total messages size (bytes): + size <= 128 39996 946368 + 128 < size <= 8192 4932 1104768 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 179 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 7 + MP_Bcast 100 5225893. + MP_Allreduce 118 2311. + MP_Sync 5 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + http://dx.doi.org/10.1002/jcc.10385 + + + Martyna, GJ; Tuckerman, ME. + JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). + A reciprocal space based method for treating long range interactions in + ab initio and force-field-based calculations in clusters. + http://dx.doi.org/10.1063/1.477923 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.107 0.299 14.750 14.753 + vb_anal 1 2.0 13.730 13.755 13.897 13.912 + dbcsr_finalize_lib 1 2.0 0.288 0.303 0.329 0.341 + parser_read_line 6319 4.0 0.002 0.005 0.294 0.307 + parser_read_line_low 13 5.2 0.008 0.047 0.293 0.305 + broadcast_input_information 13 6.2 0.000 0.000 0.285 0.299 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-04-11 17:49:44.951 + ***** ** *** *** ** PROGRAM RAN ON nid04276 + ** **** ****** PROGRAM RAN BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 14048 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/dpassero/Exercise-8 + DBCSR| Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogenous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + + + **** **** ****** ** PROGRAM STARTED AT 2019-04-11 17:51:23.306 + ***** ** *** *** ** PROGRAM STARTED ON nid04276 + ** **** ****** PROGRAM STARTED BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 15339 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/dpassero/Exercise-8 + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 scala + CP2K| pack acc smm_dnn smm dbcsr_acc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Apr 2 14:18:36 CEST 2019 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-6.1-CrayGNU-18.08-cuda-9.1 + CP2K| Data directory path /apps/daint/UES/jenkins/6.0.UP07/gpu/easybuild/sof + CP2K| Input file name vibmet.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name ./BASIS_MOLOPT + GLOBAL| Potential file name ./GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name ./optmet.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name MET + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type VIBRATIONAL_ANALYSIS + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Global print level LOW + GLOBAL| Total number of message passing processes 12 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65844884 65844884 65844884 65844884 + MEMORY| MemFree 59964640 59964640 59964640 59964640 + MEMORY| Buffers 20996 20996 20996 20996 + MEMORY| Cached 1567900 1567900 1567900 1567900 + MEMORY| Slab 188316 188316 188316 188316 + MEMORY| SReclaimable 24788 24788 24788 24788 + MEMORY| MemLikelyFree 61578324 61578324 61578324 61578324 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 6 + - Shell sets: 6 + - Shells: 8 + - Primitive Cartesian functions: 42 + - Cartesian basis functions: 12 + - Spherical basis functions: 12 + + Maximum angular momentum of- Orbital basis functions: 1 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 100 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Mixing method: DIRECT_P_MIXING + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + ******************************************************************************* + ******************************************************************************* + ** ** + ** # # # # # # ## ** + ** # # ### # ## ### #### ## # # ### # ** + ** # # # # # ## # # # # # # ## # # # # ** + ** ## # # # # # ## # # # # # # # ## # ** + ** ## # ### # # # ## # ## # # # # ### ** + ** ** + ** ## ## # ** + ** # # # # ### # # # ### ### ** + ** # # ## # # # # # # ## # ## ** + ** #### # # # ## # ### ## # ## N. Replicas: 1 ** + ** # # # # # # ### # ### # ### N. Procs/Rep: 12 ** + ** ## ** + ** T. Laino and F. Schiffmann ** + ** 2008 - 2015 ** + ******************************************************************************* + ******************************************************************************* + + REPLICA| layout of the replica grid, number of groups 1 + REPLICA| layout of the replica grid, size of each group 12 + REPLICA| MPI process to grid (group,rank) correspondence: + ( 0 : 0, 0) ( 1 : 0, 1) ( 2 : 0, 2) ( 3 : 0, 3) + ( 4 : 0, 4) ( 5 : 0, 5) ( 6 : 0, 6) ( 7 : 0, 7) + ( 8 : 0, 8) ( 9 : 0, 9) ( 10 : 0, 10) ( 11 : 0, 11) + + VIB| Vibrational Analysis Info + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X + DX + VIB| Total Energy: -23.987769308 + VIB| ATOM X Y Z + VIB| C -0.000813228 -0.000026144 0.000007566 + VIB| O 0.000066905 0.000040548 -0.000043897 + VIB| H 0.000423098 -0.000084685 -0.000000696 + VIB| H -0.000005122 -0.000017789 0.000000283 + VIB| H 0.000113420 0.000054975 0.000138605 + VIB| H 0.000114005 0.000048407 -0.000141006 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Y + DY + VIB| Total Energy: -23.987769469 + VIB| ATOM X Y Z + VIB| C -0.000030689 -0.000495740 0.000007564 + VIB| O -0.000049474 0.000213259 -0.000043893 + VIB| H -0.000112365 0.000059550 -0.000000694 + VIB| H 0.000013795 0.000045864 0.000000278 + VIB| H 0.000033188 0.000098421 0.000111166 + VIB| H 0.000033773 0.000091858 -0.000113566 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z + DZ + VIB| Total Energy: -23.987769326 + VIB| ATOM X Y Z + VIB| C -0.000008594 -0.000003713 -0.000793865 + VIB| O -0.000010967 0.000014042 0.000002362 + VIB| H -0.000026670 -0.000009827 0.000065441 + VIB| H -0.000006821 0.000026899 0.000002590 + VIB| H 0.000113857 0.000109514 0.000335605 + VIB| H -0.000172924 -0.000121606 0.000341538 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X + DX + VIB| Total Energy: -23.987769330 + VIB| ATOM X Y Z + VIB| C 0.000069912 -0.000041833 0.000007556 + VIB| O -0.000766412 0.000130248 -0.000043567 + VIB| H -0.000032541 -0.000049561 -0.000000694 + VIB| H 0.000493152 -0.000061165 0.000000253 + VIB| H -0.000033213 0.000010188 -0.000004854 + VIB| H -0.000032630 0.000003616 0.000002459 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y + DY + VIB| Total Energy: -23.987769474 + VIB| ATOM X Y Z + VIB| C 0.000018532 0.000196645 0.000007578 + VIB| O 0.000105173 -0.000502603 -0.000043704 + VIB| H -0.000025240 0.000009707 -0.000000695 + VIB| H -0.000163577 0.000097621 0.000000290 + VIB| H -0.000035639 0.000028074 -0.000010749 + VIB| H -0.000035047 0.000021501 0.000008331 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Z + DZ + VIB| Total Energy: -23.987769482 + VIB| ATOM X Y Z + VIB| C -0.000008001 -0.000003289 0.000053795 + VIB| O -0.000009407 0.000014854 -0.000428990 + VIB| H -0.000026761 -0.000009817 -0.000001498 + VIB| H -0.000006978 0.000026905 0.000003117 + VIB| H -0.000033532 0.000021531 -0.000011519 + VIB| H -0.000026053 -0.000034047 -0.000004919 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X + DX + VIB| Total Energy: -23.987769457 + VIB| ATOM X Y Z + VIB| C 0.000443188 -0.000089120 0.000007562 + VIB| O -0.000016766 0.000015559 -0.000043892 + VIB| H -0.000497868 0.000077528 -0.000000692 + VIB| H -0.000006223 0.000029259 0.000000281 + VIB| H -0.000017405 -0.000005621 -0.000007769 + VIB| H -0.000016819 -0.000012189 0.000005366 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Y + DY + VIB| Total Energy: -23.987769667 + VIB| ATOM X Y Z + VIB| C -0.000083080 0.000066226 0.000007554 + VIB| O -0.000050709 0.000033514 -0.000043888 + VIB| H 0.000060440 -0.000094147 -0.000000694 + VIB| H -0.000006026 0.000035247 0.000000280 + VIB| H -0.000016729 -0.000009485 -0.000005561 + VIB| H -0.000016149 -0.000016055 0.000003166 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z + DZ + VIB| Total Energy: -23.987769688 + VIB| ATOM X Y Z + VIB| C -0.000008074 -0.000003265 0.000073696 + VIB| O -0.000010973 0.000014028 -0.000044695 + VIB| H -0.000026679 -0.000009839 -0.000060140 + VIB| H -0.000006818 0.000026895 -0.000000346 + VIB| H 0.000003334 -0.000010602 -0.000007100 + VIB| H -0.000062907 -0.000001908 -0.000000508 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: X + DX + VIB| Total Energy: -23.987769462 + VIB| ATOM X Y Z + VIB| C -0.000006284 0.000017312 0.000007552 + VIB| O 0.000487402 -0.000142383 -0.000043920 + VIB| H -0.000026169 -0.000009027 -0.000000694 + VIB| H -0.000506244 0.000158569 0.000000310 + VIB| H -0.000031380 -0.000000861 -0.000005977 + VIB| H -0.000030799 -0.000007433 0.000003583 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Y + DY + VIB| Total Energy: -23.987769699 + VIB| ATOM X Y Z + VIB| C -0.000052674 0.000015726 0.000007552 + VIB| O -0.000098727 0.000084588 -0.000043888 + VIB| H -0.000024404 -0.000001461 -0.000000693 + VIB| H 0.000125097 -0.000065453 0.000000275 + VIB| H -0.000030712 -0.000005559 -0.000004372 + VIB| H -0.000030132 -0.000012133 0.000001982 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Z + DZ + VIB| Total Energy: -23.987769718 + VIB| ATOM X Y Z + VIB| C -0.000007977 -0.000003265 0.000009879 + VIB| O -0.000010878 0.000013991 -0.000041051 + VIB| H -0.000026756 -0.000009820 -0.000001321 + VIB| H -0.000006910 0.000026922 -0.000001926 + VIB| H -0.000031186 -0.000001929 -0.000004867 + VIB| H -0.000028405 -0.000010593 0.000001735 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X + DX + VIB| Total Energy: -23.987769618 + VIB| ATOM X Y Z + VIB| C 0.000135615 0.000059930 0.000151165 + VIB| O -0.000014110 0.000008483 -0.000047339 + VIB| H -0.000014090 0.000003533 0.000032705 + VIB| H -0.000008111 0.000026263 -0.000000815 + VIB| H -0.000172186 -0.000066885 -0.000159653 + VIB| H -0.000039150 -0.000016069 -0.000015359 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Y + DY + VIB| Total Energy: -23.987769659 + VIB| ATOM X Y Z + VIB| C 0.000049907 0.000098244 0.000119819 + VIB| O 0.000002177 0.000045038 -0.000019401 + VIB| H -0.000029402 -0.000016331 -0.000008322 + VIB| H -0.000004699 0.000024301 0.000001329 + VIB| H -0.000094014 -0.000116763 -0.000123729 + VIB| H -0.000036033 -0.000019218 -0.000008648 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Z + DZ + VIB| Total Energy: -23.987769538 + VIB| ATOM X Y Z + VIB| C 0.000134792 0.000112149 0.000347012 + VIB| O -0.000011341 0.000007784 -0.000050914 + VIB| H -0.000030028 -0.000010887 -0.000003292 + VIB| H -0.000008297 0.000027009 -0.000000081 + VIB| H -0.000185067 -0.000122028 -0.000355869 + VIB| H -0.000012055 0.000001198 0.000024020 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X + DX + VIB| Total Energy: -23.987769618 + VIB| ATOM X Y Z + VIB| C 0.000135618 0.000059931 -0.000136051 + VIB| O -0.000014105 0.000008482 -0.000040440 + VIB| H -0.000014091 0.000003533 -0.000034093 + VIB| H -0.000008116 0.000026264 0.000001377 + VIB| H -0.000039735 -0.000009500 0.000012958 + VIB| H -0.000171602 -0.000073453 0.000157254 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Y + DY + VIB| Total Energy: -23.987769652 + VIB| ATOM X Y Z + VIB| C 0.000049918 0.000098255 -0.000104700 + VIB| O 0.000002182 0.000045022 -0.000068382 + VIB| H -0.000029409 -0.000016330 0.000006935 + VIB| H -0.000004704 0.000024301 -0.000000768 + VIB| H -0.000036621 -0.000012649 0.000006247 + VIB| H -0.000093429 -0.000123330 0.000121330 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Z + DZ + VIB| Total Energy: -23.987769545 + VIB| ATOM X Y Z + VIB| C -0.000151240 -0.000119114 0.000347649 + VIB| O -0.000010610 0.000020279 -0.000050920 + VIB| H -0.000023487 -0.000008747 -0.000003303 + VIB| H -0.000005332 0.000026782 -0.000000082 + VIB| H -0.000047543 -0.000013721 0.000017455 + VIB| H 0.000125977 0.000109915 -0.000349929 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: X - DX + VIB| Total Energy: -23.987769323 + VIB| ATOM X Y Z + VIB| C 0.000798841 0.000019051 0.000007561 + VIB| O -0.000088876 -0.000012485 -0.000043886 + VIB| H -0.000477950 0.000065422 -0.000000692 + VIB| H -0.000008523 0.000071578 0.000000278 + VIB| H -0.000173693 -0.000060833 -0.000147436 + VIB| H -0.000173106 -0.000067403 0.000145033 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Y - DY + VIB| Total Energy: -23.987769475 + VIB| ATOM X Y Z + VIB| C 0.000014502 0.000490323 0.000007555 + VIB| O 0.000027584 -0.000185901 -0.000043889 + VIB| H 0.000058934 -0.000079325 -0.000000694 + VIB| H -0.000027428 0.000007882 0.000000284 + VIB| H -0.000093317 -0.000104503 -0.000120089 + VIB| H -0.000092735 -0.000111080 0.000117691 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 1 coordinate: Z - DZ + VIB| Total Energy: -23.987769310 + VIB| ATOM X Y Z + VIB| C -0.000008609 -0.000003713 0.000808985 + VIB| O -0.000010972 0.000014042 -0.000090141 + VIB| H -0.000026658 -0.000009830 -0.000066829 + VIB| H -0.000006811 0.000026891 -0.000002030 + VIB| H -0.000173508 -0.000115036 -0.000343942 + VIB| H 0.000114442 0.000102946 -0.000338001 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: X - DX + VIB| Total Energy: -23.987769351 + VIB| ATOM X Y Z + VIB| C -0.000085880 0.000035219 0.000007560 + VIB| O 0.000746563 -0.000100598 -0.000044148 + VIB| H -0.000020974 0.000029933 -0.000000694 + VIB| H -0.000505157 0.000114437 0.000000309 + VIB| H -0.000026955 -0.000016144 -0.000004131 + VIB| H -0.000026374 -0.000022717 0.000001737 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Y - DY + VIB| Total Energy: -23.987769446 + VIB| ATOM X Y Z + VIB| C -0.000034492 -0.000202509 0.000007562 + VIB| O -0.000125702 0.000531514 -0.000044003 + VIB| H -0.000028286 -0.000029318 -0.000000694 + VIB| H 0.000149840 -0.000043686 0.000000274 + VIB| H -0.000024536 -0.000033980 0.000001751 + VIB| H -0.000023950 -0.000040538 -0.000004152 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 2 coordinate: Z - DZ + VIB| Total Energy: -23.987769570 + VIB| ATOM X Y Z + VIB| C -0.000008007 -0.000003299 -0.000038677 + VIB| O -0.000009965 0.000014566 0.000341691 + VIB| H -0.000026758 -0.000009818 0.000000110 + VIB| H -0.000006923 0.000026903 -0.000002557 + VIB| H -0.000026633 -0.000027475 0.000002526 + VIB| H -0.000032945 0.000014964 0.000009113 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: X - DX + VIB| Total Energy: -23.987769511 + VIB| ATOM X Y Z + VIB| C -0.000457869 0.000082189 0.000007558 + VIB| O -0.000005207 0.000012511 -0.000043891 + VIB| H 0.000443075 -0.000096805 -0.000000696 + VIB| H -0.000007402 0.000024536 0.000000281 + VIB| H -0.000042762 -0.000000324 -0.000001222 + VIB| H -0.000042180 -0.000006895 -0.000001173 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Y - DY + VIB| Total Energy: -23.987769686 + VIB| ATOM X Y Z + VIB| C 0.000067018 -0.000072669 0.000007566 + VIB| O 0.000028778 -0.000005495 -0.000043894 + VIB| H -0.000113876 0.000074434 -0.000000694 + VIB| H -0.000007601 0.000018540 0.000000282 + VIB| H -0.000043444 0.000003538 -0.000003429 + VIB| H -0.000042856 -0.000003032 0.000001026 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 3 coordinate: Z - DZ + VIB| Total Energy: -23.987769690 + VIB| ATOM X Y Z + VIB| C -0.000008078 -0.000003263 -0.000058576 + VIB| O -0.000010981 0.000014031 -0.000043087 + VIB| H -0.000026675 -0.000009841 0.000058751 + VIB| H -0.000006811 0.000026894 0.000000908 + VIB| H -0.000063491 0.000004661 -0.000001890 + VIB| H 0.000003919 -0.000017173 0.000004701 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: X - DX + VIB| Total Energy: -23.987769475 + VIB| ATOM X Y Z + VIB| C -0.000009675 -0.000023904 0.000007568 + VIB| O -0.000510917 0.000171032 -0.000043862 + VIB| H -0.000027353 -0.000010611 -0.000000694 + VIB| H 0.000494174 -0.000105338 0.000000251 + VIB| H -0.000028788 -0.000005086 -0.000003012 + VIB| H -0.000028201 -0.000011654 0.000000607 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Y - DY + VIB| Total Energy: -23.987769646 + VIB| ATOM X Y Z + VIB| C 0.000036689 -0.000022249 0.000007568 + VIB| O 0.000076851 -0.000056698 -0.000043894 + VIB| H -0.000029116 -0.000018173 -0.000000694 + VIB| H -0.000138779 0.000119364 0.000000286 + VIB| H -0.000029457 -0.000000384 -0.000004618 + VIB| H -0.000028869 -0.000006950 0.000002210 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 4 coordinate: Z - DZ + VIB| Total Energy: -23.987769717 + VIB| ATOM X Y Z + VIB| C -0.000007985 -0.000003286 0.000005241 + VIB| O -0.000010805 0.000013979 -0.000046731 + VIB| H -0.000026764 -0.000009814 -0.000000067 + VIB| H -0.000006991 0.000026939 0.000002488 + VIB| H -0.000028983 -0.000004014 -0.000004126 + VIB| H -0.000030596 -0.000008490 0.000002460 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: X - DX + VIB| Total Energy: -23.987769678 + VIB| ATOM X Y Z + VIB| C -0.000151489 -0.000066563 -0.000136191 + VIB| O -0.000007848 0.000019576 -0.000040442 + VIB| H -0.000039451 -0.000023179 -0.000034121 + VIB| H -0.000005519 0.000027528 0.000001377 + VIB| H 0.000111952 0.000061007 0.000150820 + VIB| H -0.000019848 -0.000003007 0.000019560 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Y - DY + VIB| Total Energy: -23.987769665 + VIB| ATOM X Y Z + VIB| C -0.000065888 -0.000104679 -0.000104739 + VIB| O -0.000024144 -0.000017024 -0.000068401 + VIB| H -0.000024115 -0.000003308 0.000006941 + VIB| H -0.000008929 0.000029490 -0.000000768 + VIB| H 0.000033866 0.000110731 0.000114784 + VIB| H -0.000022960 0.000000134 0.000012845 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 5 coordinate: Z - DZ + VIB| Total Energy: -23.987769547 + VIB| ATOM X Y Z + VIB| C -0.000151242 -0.000119119 -0.000332527 + VIB| O -0.000010614 0.000020288 -0.000036864 + VIB| H -0.000023483 -0.000008748 0.000001916 + VIB| H -0.000005329 0.000026782 0.000000643 + VIB| H 0.000125388 0.000116481 0.000347528 + VIB| H -0.000046956 -0.000020290 -0.000019856 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: X - DX + VIB| Total Energy: -23.987769677 + VIB| ATOM X Y Z + VIB| C -0.000151491 -0.000066564 0.000151316 + VIB| O -0.000007853 0.000019578 -0.000047343 + VIB| H -0.000039449 -0.000023179 0.000032733 + VIB| H -0.000005513 0.000027528 -0.000000816 + VIB| H -0.000020434 0.000003560 -0.000021962 + VIB| H 0.000112539 0.000054440 -0.000153224 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Y - DY + VIB| Total Energy: -23.987769671 + VIB| ATOM X Y Z + VIB| C -0.000065898 -0.000104690 0.000119860 + VIB| O -0.000024149 -0.000017008 -0.000019380 + VIB| H -0.000024108 -0.000003309 -0.000008329 + VIB| H -0.000008924 0.000029490 0.000001330 + VIB| H -0.000023545 0.000006702 -0.000015247 + VIB| H 0.000034454 0.000104161 -0.000117189 + VIB| REPLICA Nr. 1- Energy and Forces for particle: 6 coordinate: Z - DZ + VIB| Total Energy: -23.987769541 + VIB| ATOM X Y Z + VIB| C 0.000134790 0.000112143 -0.000331894 + VIB| O -0.000011345 0.000007792 -0.000036867 + VIB| H -0.000030023 -0.000010887 0.000001903 + VIB| H -0.000008295 0.000027009 0.000000643 + VIB| H -0.000012640 0.000007766 -0.000026421 + VIB| H -0.000184484 -0.000128599 0.000353469 + VIB| + Minimum Structure - Energy and Forces: + VIB| Total Energy: -23.987769719 + VIB| ATOM X Y Z + VIB| C -0.000007988 -0.000003282 0.000007552 + VIB| O -0.000010994 0.000014037 -0.000043890 + VIB| H -0.000026750 -0.000009822 -0.000000694 + VIB| H -0.000006798 0.000026893 0.000000281 + VIB| H -0.000030084 -0.000002973 -0.000004494 + VIB| H -0.000029503 -0.000009544 0.000002102 + VIB| Hessian in cartesian coordinates + + 1 2 3 4 5 + 1 C 36.815045 1.032017 -0.000347 -3.082621 -1.049167 + 2 C 1.032131 22.518846 -0.000000 1.524619 -7.897963 + 3 C -0.000109 -0.000188 36.604507 0.000072 -0.000312 + 4 O -3.082403 1.524736 -0.000082 25.938092 -3.958066 + 5 O -1.049358 -7.898080 -0.000008 -3.957562 17.728660 + 6 O 0.000227 0.000087 -1.830339 -0.009948 -0.005119 + 7 H -71.032406 13.503970 0.000968 0.790021 -0.208078 + 8 H 11.833388 -10.947980 -0.000253 5.429645 -2.665521 + 9 H 0.000344 -0.000043 -10.427296 -0.000048 0.000080 + 10 H -0.268145 -3.249753 0.000776 -68.187639 21.407385 + 11 H 7.045037 -2.994269 -0.000640 11.994171 -9.651674 + 12 H -0.000438 0.000442 -0.364207 0.003782 -0.001093 + 13 H -22.633978 -9.972729 -22.653841 0.427460 0.758422 + 14 H -9.129495 -15.997142 -17.702004 -1.798540 -4.238491 + 15 H -22.549488 -18.230557 -53.570747 0.049359 0.853845 + 16 H -22.633858 -9.973001 22.653891 0.427287 0.757937 + 17 H -9.129702 -15.998201 17.702097 -1.798577 -4.237468 + 18 H 22.549277 18.230765 -53.570171 -0.049311 -0.852675 + + 6 7 8 9 10 + 1 C -0.000125 -71.033111 11.832708 -0.000306 -0.267295 + 2 C -0.000214 13.504796 -10.949517 0.000097 -3.249142 + 3 C -1.829711 -0.000266 0.000894 -10.427432 0.001292 + 4 O -0.009563 0.789464 5.429217 -0.000494 -68.188296 + 5 O -0.004936 -0.208224 -2.664429 0.000228 21.407208 + 6 O 13.212376 0.000081 -0.000398 0.109821 0.003901 + 7 H 0.000231 256.058041 -47.436383 0.001044 -0.322179 + 8 H -0.000068 -47.441075 45.875930 -0.000640 -0.431084 + 9 H 0.109810 -0.001225 0.000255 32.353627 -0.000191 + 10 H 0.003734 -0.320954 -0.428773 0.001823 272.242810 + 11 H -0.000137 -1.285223 -4.546406 -0.000387 -71.816699 + 12 H -0.387511 0.000099 0.000702 0.341118 -0.016013 + 13 H 0.471264 -6.900386 -7.270084 -18.185104 0.705538 + 14 H -3.347268 1.441277 3.543797 4.153655 -1.149691 + 15 H 0.959300 1.781423 0.580023 1.417770 0.806724 + 16 H -0.470752 -6.901416 -7.267768 18.185240 0.707034 + 17 H 3.347592 1.440750 3.543966 -4.153868 -1.148630 + 18 H 0.958408 -1.779629 -0.582404 1.417495 -0.809853 + + 11 12 13 14 15 + 1 C 7.044755 -0.000654 -22.633306 -9.128484 -22.548937 + 2 C -2.993693 -0.001655 -9.971821 -15.997112 -18.231556 + 3 C 0.001223 -0.365676 -22.653140 -17.702535 -53.570171 + 4 O 11.992528 0.004977 0.427722 -1.797826 0.049676 + 5 O -9.650285 -0.000817 0.757683 -4.239043 0.854045 + 6 O -0.000371 -0.387962 0.471077 -3.346824 0.959666 + 7 H -1.282208 -0.002190 -6.901469 1.438831 1.781063 + 8 H -4.547765 0.001646 -7.269255 3.544187 0.582019 + 9 H -0.000276 0.341220 -18.185229 4.153569 1.417042 + 10 H -71.808301 -0.022100 0.705367 -1.150966 0.807732 + 11 H 50.294110 0.004536 0.344136 1.411998 -0.061835 + 12 H 0.003028 1.200974 0.596492 -0.570581 0.196844 + 13 H 0.341685 0.599361 77.322212 34.799843 84.483981 + 14 H 1.408156 -0.567572 34.802987 61.907986 64.905112 + 15 H -0.066981 0.201753 84.488670 64.906529 191.414821 + 16 H 0.343807 -0.596086 5.252686 3.557669 -9.497550 + 17 H 1.410484 0.572126 3.554496 5.266337 -5.847485 + 18 H 0.062209 0.197292 9.502734 5.848839 -11.939768 + + 16 17 18 + 1 C -22.633647 -9.130157 22.548625 + 2 C -9.972013 -15.998794 18.230693 + 3 C 22.654054 17.702738 -53.570490 + 4 O 0.426968 -1.798471 -0.050160 + 5 O 0.757895 -4.236870 -0.852880 + 6 O -0.471506 3.346941 0.959855 + 7 H -6.900823 1.442745 -1.778698 + 8 H -7.268985 3.543430 -0.582164 + 9 H 18.185175 -4.153626 1.416772 + 10 H 0.708487 -1.148208 -0.806219 + 11 H 0.343841 1.412159 0.061918 + 12 H -0.596762 0.570837 0.197396 + 13 H 5.252391 3.558314 9.498174 + 14 H 3.553894 5.266119 5.847424 + 15 H -9.502804 -5.849210 -11.939866 + 16 H 77.322923 34.800821 -84.485503 + 17 H 34.803320 61.907061 -64.906571 + 18 H -84.489915 -64.907901 191.415301 + VIB| Cartesian Low frequencies ----0.37443 -0.51166E-01 0.23996 1.4842 + VIB| Cartesian Low frequencies --- 2.4202 5.6949 11.531 22.222 + VIB| Cartesian Low frequencies --- 24.068 + VIB| Eigenvectors before removal of rotations and translations + + 1 2 3 4 5 + 1 C 0.831252 -0.001445 0.000512 -0.000276 0.009446 + 2 C 0.022489 0.000202 0.000025 0.000316 -0.689851 + 3 C 0.000577 0.015850 -0.834438 0.072055 -0.000011 + 4 O 0.004394 0.000032 0.000042 0.000263 0.120975 + 5 O -0.002499 0.000142 0.000034 0.000223 -0.602487 + 6 O 0.000071 0.008813 0.002738 0.057183 -0.000193 + 7 H 0.274760 -0.000488 0.000181 -0.000098 -0.002403 + 8 H 0.161426 -0.000269 0.000131 -0.000033 -0.222548 + 9 H -0.000625 -0.512638 -0.274563 0.294020 -0.000040 + 10 H -0.038440 0.000116 0.000013 0.000186 0.022030 + 11 H -0.149316 0.000314 -0.000024 0.000219 -0.173588 + 12 H 0.001127 0.476795 0.064052 0.873605 0.000492 + 13 H 0.295347 -0.441606 0.005497 0.235482 -0.009619 + 14 H -0.062860 -0.014590 0.138478 0.033658 -0.181738 + 15 H 0.001082 0.244949 -0.304780 -0.119663 -0.001472 + 16 H 0.296732 0.440553 -0.005120 -0.235714 -0.009562 + 17 H -0.062694 0.014979 -0.138574 -0.033430 -0.181718 + 18 H 0.000065 0.244941 -0.304783 -0.119674 0.001502 + + 6 7 8 9 10 + 1 C -0.102866 -0.000183 0.153145 0.126087 -0.000040 + 2 C -0.078596 -0.000472 -0.405670 0.456805 -0.000150 + 3 C -0.000110 0.111183 -0.000045 -0.000116 -0.361030 + 4 O -0.910519 -0.001051 0.004475 -0.011175 -0.000079 + 5 O -0.047145 0.000143 0.655974 -0.415860 0.000093 + 6 O -0.001196 0.948043 -0.000337 0.000264 0.311886 + 7 H 0.005225 -0.000002 -0.028430 -0.074945 0.000016 + 8 H 0.137197 0.000091 -0.431529 -0.347781 0.000139 + 9 H 0.000085 -0.057062 0.000008 0.000044 0.193072 + 10 H -0.281677 -0.000416 -0.154263 -0.106985 -0.000032 + 11 H -0.188465 -0.000374 -0.331504 -0.512888 0.000031 + 12 H 0.000457 -0.067033 0.000076 -0.000033 0.029100 + 13 H 0.029087 -0.020633 -0.136572 -0.143160 0.000007 + 14 H -0.091182 0.195976 0.108627 0.280992 -0.588587 + 15 H -0.001725 -0.040493 -0.001512 0.033753 0.144234 + 16 H 0.028943 0.020683 -0.136601 -0.143217 0.000040 + 17 H -0.090873 -0.196376 0.108732 0.281169 0.588404 + 18 H 0.001715 -0.040467 0.001507 -0.033782 0.144234 + + 11 12 13 14 15 + 1 C 0.334880 -0.050909 -0.000567 -0.214206 -0.009307 + 2 C -0.045248 0.341114 -0.000095 -0.047406 -0.151882 + 3 C -0.000002 0.000010 -0.234315 0.000586 -0.000019 + 4 O -0.316162 0.000617 -0.000098 -0.036814 0.004926 + 5 O -0.128161 0.091903 -0.000031 -0.015566 -0.000310 + 6 O 0.000160 -0.000007 -0.024127 0.000077 -0.000001 + 7 H 0.009804 -0.148923 -0.000285 -0.102310 -0.491656 + 8 H -0.440566 -0.536257 -0.000775 -0.277275 0.102261 + 9 H 0.000021 -0.000069 0.731138 -0.001895 -0.000004 + 10 H 0.130706 -0.012397 0.000005 0.005389 -0.022671 + 11 H 0.681609 -0.000627 0.000104 0.045290 0.013315 + 12 H -0.000055 -0.000021 -0.005835 0.000017 0.000007 + 13 H -0.136690 0.170798 -0.395535 0.486907 0.263617 + 14 H 0.160689 -0.482213 0.204583 0.224024 0.205101 + 15 H 0.047630 0.140335 0.075567 -0.379560 0.500465 + 16 H -0.136683 0.170728 0.398100 0.484821 0.263565 + 17 H 0.160721 -0.482143 -0.203499 0.225125 0.205067 + 18 H -0.047618 -0.140338 0.077511 0.379176 -0.500403 + + 16 17 18 + 1 C -0.000080 -0.313006 0.017790 + 2 C 0.000004 -0.015842 0.014510 + 3 C -0.317273 0.000082 -0.000018 + 4 O -0.000010 0.012220 0.233811 + 5 O 0.000005 -0.001854 -0.080140 + 6 O 0.001373 -0.000001 -0.000019 + 7 H 0.000242 0.801970 -0.020624 + 8 H -0.000052 -0.171364 0.006853 + 9 H -0.016394 0.000008 -0.000001 + 10 H 0.000039 -0.041410 -0.929492 + 11 H -0.000016 0.004587 0.268817 + 12 H 0.001470 -0.000004 0.000074 + 13 H 0.303361 0.136675 -0.013297 + 14 H 0.230281 0.114374 -0.004268 + 15 H 0.551854 0.286013 -0.025476 + 16 H -0.303340 0.136830 -0.013337 + 17 H -0.230248 0.114509 -0.004301 + 18 H 0.551757 -0.286297 0.025525 + VIB| Frequencies after removal of the rotations and translations + VIB| Internal Low frequencies --- 2.4682 21.923 23.980 28.613 + VIB| Internal Low frequencies --- 39.775 51.921 58.043 58.291 + VIB| Internal Low frequencies --- 271.34 291.43 293.00 312.11 + + VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS + VIB| + VIB| 1 2 3 + VIB|Frequency (cm^-1) 344.807789 1027.628549 1074.764636 + VIB|Intensities 0.009144 0.005517 0.002862 + VIB|Red.Masses (a.u.) 1.068931 2.612123 1.459978 + VIB|Frc consts (a.u.) 0.000039 0.007458 0.004987 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 -0.00 -0.01 0.07 -0.24 0.00 0.05 0.16 -0.00 + 2 O 0.00 0.00 0.06 -0.01 0.25 -0.00 0.00 -0.10 0.00 + 3 H -0.00 0.00 -0.30 -0.03 -0.67 0.00 -0.09 -0.45 0.00 + 4 H -0.00 -0.00 -0.87 -0.25 -0.51 0.00 -0.14 -0.63 -0.00 + 5 H -0.24 0.02 0.12 -0.20 0.10 -0.01 -0.18 0.36 0.04 + 6 H 0.24 -0.02 0.12 -0.20 0.09 0.01 -0.18 0.36 -0.04 + + + VIB| 4 5 6 + VIB|Frequency (cm^-1) 1173.994567 1384.173027 1581.451541 + VIB|Intensities 0.001370 0.003223 0.002254 + VIB|Red.Masses (a.u.) 1.202769 1.244433 1.136817 + VIB|Frc consts (a.u.) 0.005850 0.011695 0.018205 + ATOM EL X Y Z X Y Z X Y Z + 1 C -0.00 -0.00 -0.12 0.11 -0.01 -0.00 -0.02 0.10 0.00 + 2 O 0.00 0.00 0.05 -0.08 -0.03 0.00 -0.00 0.02 0.00 + 3 H 0.00 0.00 0.21 0.01 -0.49 0.00 -0.16 -0.57 -0.00 + 4 H 0.00 0.00 0.02 0.16 0.77 -0.00 -0.01 -0.00 -0.00 + 5 H -0.00 -0.67 0.17 -0.15 0.19 0.05 0.18 -0.51 0.15 + 6 H 0.00 0.66 0.17 -0.15 0.19 -0.05 0.18 -0.51 -0.15 + + + VIB| 7 8 9 + VIB|Frequency (cm^-1) 1672.081306 1675.654046 3615.254819 + VIB|Intensities 0.004043 0.003671 0.002552 + VIB|Red.Masses (a.u.) 1.060735 1.055894 1.029812 + VIB|Frc consts (a.u.) 0.021228 0.021312 0.450387 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 0.00 0.07 -0.06 -0.01 0.00 0.00 0.04 0.00 + 2 O 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 + 3 H 0.00 0.00 -0.75 -0.10 -0.28 -0.00 0.50 -0.10 0.00 + 4 H -0.00 -0.00 0.01 0.01 0.05 0.00 0.02 -0.01 -0.00 + 5 H 0.41 -0.21 -0.08 0.50 0.23 -0.39 -0.27 -0.21 -0.51 + 6 H -0.41 0.21 -0.08 0.50 0.23 0.39 -0.27 -0.21 0.51 + + + VIB| 10 11 12 + VIB|Frequency (cm^-1) 3746.723423 3756.816603 3877.377630 + VIB|Intensities 0.003962 0.004784 0.006165 + VIB|Red.Masses (a.u.) 1.110029 1.107902 1.067856 + VIB|Frc consts (a.u.) 0.560032 0.565006 0.617927 + ATOM EL X Y Z X Y Z X Y Z + 1 C 0.00 -0.00 0.10 0.10 0.00 -0.00 -0.01 -0.00 0.00 + 2 O 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 0.00 + 3 H -0.00 0.00 0.02 -0.84 0.18 -0.00 0.02 -0.01 -0.00 + 4 H -0.00 0.00 -0.00 0.04 -0.00 -0.00 0.96 -0.28 -0.00 + 5 H -0.32 -0.24 -0.58 -0.14 -0.12 -0.30 0.01 0.00 0.03 + 6 H 0.32 0.24 -0.58 -0.14 -0.12 0.30 0.01 0.00 -0.03 + + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 1 x 7 x 1 30016 0.0% 100.0% 0.0% + flops 1 x 1 x 7 47320 0.0% 100.0% 0.0% + flops 1 x 7 x 4 60032 0.0% 100.0% 0.0% + flops 4 x 7 x 1 60032 0.0% 100.0% 0.0% + flops 1 x 4 x 7 75712 0.0% 100.0% 0.0% + flops 4 x 1 x 7 75712 0.0% 100.0% 0.0% + flops 4 x 7 x 4 120064 0.0% 0.0% 100.0% + flops 4 x 4 x 7 227136 0.0% 0.0% 100.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 696.024000E+03 0.0% 50.1% 49.9% + flops max/rank 301.168000E+03 0.0% 35.0% 65.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 11922 0.0% 87.0% 13.0% + number of processed stacks 7820 0.0% 87.9% 12.1% + average stack size 0.0 1.5 1.6 + marketing flops 951.552000E+03 + ------------------------------------------------------------------------------- + # multiplications 472 + max memory usage/rank 194.543616E+06 + # max total images/rank 3 + # max 3D layers 1 + # MPI messages exchanged 113280 + MPI messages size (bytes): + total size 3.493440E+06 + min size 0.000000E+00 + max size 504.000000E+00 + average size 30.838984E+00 + MPI breakdown and total messages size (bytes): + size <= 128 103840 914560 + 128 < size <= 8192 9440 2578880 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** + *** MPI ranks might lead to poor performance. *** + *** Used ranks: 12 *** + *** Suggested: 9 25 *** + + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 186 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 7 + MP_Bcast 100 5225893. + MP_Allreduce 118 2270. + MP_Sync 5 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + http://dx.doi.org/10.1002/jcc.10385 + + + Martyna, GJ; Tuckerman, ME. + JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). + A reciprocal space based method for treating long range interactions in + ab initio and force-field-based calculations in clusters. + http://dx.doi.org/10.1063/1.477923 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.123 0.345 51.571 51.572 + vb_anal 1 2.0 50.477 50.486 50.639 50.640 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-04-11 17:52:16.214 + ***** ** *** *** ** PROGRAM RAN ON nid04276 + ** **** ****** PROGRAM RAN BY dpassero + ***** ** ** ** ** PROGRAM PROCESS ID 15339 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/dpassero/Exercise-8 diff --git a/Exercises/Exercise-8/vibmet.ref b/Exercises/Exercise-8/vibmet.ref new file mode 100755 index 0000000000000000000000000000000000000000..baa7aca67534fe8af35b6ce7ac2b55371e271805 --- /dev/null +++ b/Exercises/Exercise-8/vibmet.ref @@ -0,0 +1,105 @@ +&FORCE_EVAL + METHOD Quickstep + &DFT + BASIS_SET_FILE_NAME ./BASIS_MOLOPT + POTENTIAL_FILE_NAME ./GTH_POTENTIALS + &PRINT + &MOMENTS + PERIODIC FALSE + &END + &END + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + &END QS + &POISSON + PERIODIC NONE + POISSON_SOLVER MT + &END POISSON + &MGRID + CUTOFF 350 + NGRIDS 5 + &END + &SCF + MAX_SCF 100 + SCF_GUESS RESTART + EPS_SCF 2.0E-7 + &DIAGONALIZATION + ALGORITHM STANDARD + &END + &OUTER_SCF + MAX_SCF 15 + EPS_SCF 2.0E-7 + &END + &PRINT + &RESTART + &EACH + QS_SCF 0 + GEO_OPT 1 + &END + ADD_LAST NUMERIC + FILENAME RESTART + &END + &RESTART_HISTORY OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC [angstrom] 20 20 20 + &END + &TOPOLOGY + COORD_FILE_NAME ./optmet.xyz + COORDINATE xyz + &END + &KIND O + BASIS_SET TZV2P-MOLOPT-GTH + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND C + BASIS_SET TZV2P-MOLOPT-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET TZV2P-MOLOPT-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT MET + RUN_TYPE VIBRATIONAL_ANALYSIS + WALLTIME 86000 + EXTENDED_FFT_LENGTHS +&END GLOBAL +&MOTION + &GEO_OPT +! to calculate vibrational spectrum tight convergence is required because frequencies are very sensitive to force constant + MAX_FORCE 0.00005 + MAX_ITER 1600 + OPTIMIZER BFGS + &BFGS + &END + &END +&END +! setup parameters to perform a Normal Modes analysis +&VIBRATIONAL_ANALYSIS +! Calculation of the IR-Intensities. + INTENSITIES +! Specify the number of processors to be used per replica environment (for parallel runs) + NPROC_REP 16 +! Specify the increment to be used to construct the HESSIAN with finite difference method + DX 0.001 + &PRINT + &PROGRAM_RUN_INFO ON + &END + &END +&END +