Commit 7389f941 authored by spiasko's avatar spiasko
Browse files

ex11 gelöst

parent f88897db
&CONTROL
calculation = 'bands'
wf_collect = .true. ! store wfns in 'outdir'/'prefix'.save
outdir = './' ! in outdir folder 'prefix'.save is created, where all calc results are saved
prefix = '7agnr_1uc' ! prepended to input/output filenames
pseudo_dir = '../pseudo' ! folder needs to include all files referenced in section ATOMIC_SPECIES
/
&SYSTEM
ibrav = 8 ! Simple lattice type with vectors (a, 0, 0), (0, b, 0), (0, 0, c)
a = 4.2998760402782
b = 20
c = 15
nat = 18 ! number of atoms in the unit cell
ntyp = 2 ! number of types of atoms in the unit cell
ecutwfc = 30.0 ! kinetic energy cutoff (Ry) for wavefunctions
ecutrho = 240.0 ! ecut for charge density (norm-conserving 4*ecutwfc, for ultrasoft 8*ecutwfc) (corresponds to CP2K CUTOFF and determines the real accuracy)
occupations = 'smearing' ! 'smearing' for metals, 'fixed' for bad-gap materials
degauss=0.001
nbnd = 50
/
&ELECTRONS
electron_maxstep = 50 ! maximum number of iterations in a scf step (default: 100)
conv_thr = 1.0e-8 ! SCF calculation convergence threshold (estimated energy error < conv_thr)
mixing_beta = 0.25 ! mixing factor for SCF (default 0.7)
/
ATOMIC_SPECIES
C 12.01070 C_pbe_v1.2.uspp.F.UPF ! Mass and pseudopotential for each element (uspp = ultrasoft pp, hgh=gth=geodecker-teter-hutter)
H 1.007940 H.pbe-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
C 1.46470630 8.54239576 7.50000000
C 2.83516974 8.54239576 7.50000000
C 0.72025847 9.74810144 7.50000000
C 1.43218199 10.97748668 7.50000000
C 2.86769405 10.97748668 7.50000000
C 3.57961757 9.74810144 7.50000000
C 3.58895657 12.21386164 7.50000000
C 2.86769405 13.45023660 7.50000000
C 1.43218199 13.45023660 7.50000000
C 0.71091947 12.21386164 7.50000000
C 0.72025847 14.67962184 7.50000000
C 1.46470630 15.88532752 7.50000000
C 2.83516974 15.88532752 7.50000000
C 3.57961757 14.67962184 7.50000000
H 0.95060673 16.84368487 7.50000000
H 3.34926931 16.84368487 7.50000000
H 0.95060673 7.58403841 7.50000000
H 3.34926931 7.58403841 7.50000000
K_POINTS crystal
30
0.000000 0.000000 0.000000 1.0
0.017241 0.000000 0.000000 1.0
0.034483 0.000000 0.000000 1.0
0.051724 0.000000 0.000000 1.0
0.068966 0.000000 0.000000 1.0
0.086207 0.000000 0.000000 1.0
0.103448 0.000000 0.000000 1.0
0.120690 0.000000 0.000000 1.0
0.137931 0.000000 0.000000 1.0
0.155172 0.000000 0.000000 1.0
0.172414 0.000000 0.000000 1.0
0.189655 0.000000 0.000000 1.0
0.206897 0.000000 0.000000 1.0
0.224138 0.000000 0.000000 1.0
0.241379 0.000000 0.000000 1.0
0.258621 0.000000 0.000000 1.0
0.275862 0.000000 0.000000 1.0
0.293103 0.000000 0.000000 1.0
0.310345 0.000000 0.000000 1.0
0.327586 0.000000 0.000000 1.0
0.344828 0.000000 0.000000 1.0
0.362069 0.000000 0.000000 1.0
0.379310 0.000000 0.000000 1.0
0.396552 0.000000 0.000000 1.0
0.413793 0.000000 0.000000 1.0
0.431034 0.000000 0.000000 1.0
0.448276 0.000000 0.000000 1.0
0.465517 0.000000 0.000000 1.0
0.482759 0.000000 0.000000 1.0
0.500000 0.000000 0.000000 1.0
<?xml version="1.0" encoding="UTF-8"?>
<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes-1.0.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
<!--If not explicitely indicated, all quantities are expressed in Hartree atomic units-->
<general_info>
<xml_format NAME="QEXSD" VERSION="0.1.0">QEXSD_0.1.0</xml_format>
<creator NAME="PWSCF" VERSION="6.3MaX">XML file generated by PWSCF</creator>
<created DATE="16May2019" TIME="17:27:54">This run was terminated on: 17:27:54 16 May 2019</created>
<job></job>
</general_info>
<parallel_info>
<nprocs>12</nprocs>
<nthreads>1</nthreads>
<ntasks>1</ntasks>
<nbgrp>1</nbgrp>
<npool>1</npool>
<ndiag>12</ndiag>
</parallel_info>
<input>
<control_variables>
<title></title>
<calculation>bands</calculation>
<restart_mode>from_scratch</restart_mode>
<prefix>7agnr_1uc</prefix>
<pseudo_dir>../pseudo</pseudo_dir>
<outdir>./</outdir>
<stress>false</stress>
<forces>false</forces>
<wf_collect>true</wf_collect>
<disk_io>low</disk_io>
<max_seconds>10000000</max_seconds>
<etot_conv_thr>1.000000000000e-4</etot_conv_thr>
<forc_conv_thr>1.000000000000e-3</forc_conv_thr>
<press_conv_thr>5.000000000000e-1</press_conv_thr>
<verbosity>low</verbosity>
<print_every>100000</print_every>
</control_variables>
<atomic_species ntyp="2">
<species name="C">
<mass>1.201070000000000e1</mass>
<pseudo_file>C_pbe_v1.2.uspp.F.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-rrkjus_psl.0.1.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="18" alat="8.125588121483e0" bravais_index="8">
<atomic_positions>
<atom name="C" index="1">2.767893772112239e0 1.614278850512352e1 1.417294599664233e1</atom>
<atom name="C" index="2">5.357694348844595e0 1.614278850512352e1 1.417294599664233e1</atom>
<atom name="C" index="3">1.361091253191230e0 1.842124203718817e1 1.417294599664233e1</atom>
<atom name="C" index="4">2.706431733551165e0 2.074444345260006e1 1.417294599664233e1</atom>
<atom name="C" index="5">5.419156387405669e0 2.074444345260006e1 1.417294599664233e1</atom>
<atom name="C" index="6">6.764496867765604e0 1.842124203718817e1 1.417294599664233e1</atom>
<atom name="C" index="7">6.782145020120622e0 2.308085352455750e1 1.417294599664233e1</atom>
<atom name="C" index="8">5.419156387405669e0 2.541726359651495e1 1.417294599664233e1</atom>
<atom name="C" index="9">2.706431733551165e0 2.541726359651495e1 1.417294599664233e1</atom>
<atom name="C" index="10">1.343443100836211e0 2.308085352455750e1 1.417294599664233e1</atom>
<atom name="C" index="11">1.361091253191230e0 2.774046501192683e1 1.417294599664233e1</atom>
<atom name="C" index="12">2.767893772112239e0 3.001891854399149e1 1.417294599664233e1</atom>
<atom name="C" index="13">5.357694348844595e0 3.001891854399149e1 1.417294599664233e1</atom>
<atom name="C" index="14">6.764496867765604e0 2.774046501192683e1 1.417294599664233e1</atom>
<atom name="H" index="15">1.796386379777967e0 3.182995147292952e1 1.417294599664233e1</atom>
<atom name="H" index="16">6.329201741178867e0 3.182995147292952e1 1.417294599664233e1</atom>
<atom name="H" index="17">1.796386379777967e0 1.433175557618548e1 1.417294599664233e1</atom>
<atom name="H" index="18">6.329201741178867e0 1.433175557618548e1 1.417294599664233e1</atom>
</atomic_positions>
<cell>
<a1>8.125588121482554e0 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 3.779452265771286e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.834589199328465e1</a3>
</cell>
</atomic_structure>
<dft>
<functional>PBE</functional>
</dft>
<spin>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
</spin>
<bands>
<nbnd>50</nbnd>
<smearing degauss="1.000000000000e-3">gaussian</smearing>
<tot_charge>0.000000000000000e0</tot_charge>
<occupations>smearing</occupations>
</bands>
<basis>
<ecutwfc>1.500000000000000e1</ecutwfc>
<ecutrho>1.200000000000000e2</ecutrho>
</basis>
<electron_control>
<diagonalization>davidson</diagonalization>
<mixing_mode>plain</mixing_mode>
<mixing_beta>2.500000000000000e-1</mixing_beta>
<conv_thr>1.000000000000000e-8</conv_thr>
<mixing_ndim>8</mixing_ndim>
<max_nstep>50</max_nstep>
<real_space_q>false</real_space_q>
<tq_smoothing>false</tq_smoothing>
<tbeta_smoothing>false</tbeta_smoothing>
<diago_thr_init>0.000000000000000e0</diago_thr_init>
<diago_full_acc>false</diago_full_acc>
<diago_cg_maxiter>20</diago_cg_maxiter>
</electron_control>
<k_points_IBZ>
<nk>30</nk>
<k_point weight="1.000000000000e0">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">1.724100000000095e-2 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">3.448300000000190e-2 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">5.172400000000284e-2 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">6.896600000000380e-2 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">8.620700000000474e-2 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">1.034480000000057e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">1.206900000000066e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">1.379310000000076e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">1.551720000000085e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">1.724140000000095e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">1.896550000000104e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">2.068970000000113e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">2.241380000000123e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">2.413790000000132e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">2.586210000000142e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">2.758620000000152e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">2.931030000000161e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">3.103450000000170e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">3.275860000000180e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">3.448280000000190e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">3.620690000000199e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">3.793100000000208e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">3.965520000000218e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">4.137930000000227e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">4.310340000000236e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">4.482760000000246e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">4.655170000000256e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">4.827590000000265e-1 0.000000000000000e0 0.000000000000000e0</k_point>
<k_point weight="1.000000000000e0">5.000000000000274e-1 0.000000000000000e0 0.000000000000000e0</k_point>
</k_points_IBZ>
<ion_control>
<ion_dynamics>none</ion_dynamics>
<remove_rigid_rot>false</remove_rigid_rot>
<refold_pos>false</refold_pos>
</ion_control>
<cell_control>
<cell_dynamics>none</cell_dynamics>
<pressure>0.000000000000000e0</pressure>
<wmass>1.569338914633525e5</wmass>
<cell_factor>0.000000000000000e0</cell_factor>
<free_cell rank="2" dims="3 3" order="F">
1 1 1
1 1 1
1 1 1
</free_cell>
</cell_control>
<symmetry_flags>
<nosym>false</nosym>
<nosym_evc>false</nosym_evc>
<noinv>false</noinv>
<no_t_rev>false</no_t_rev>
<force_symmorphic>false</force_symmorphic>
<use_all_frac>false</use_all_frac>
</symmetry_flags>
</input>
<output>
<convergence_info>
<scf_conv>
<n_scf_steps>1</n_scf_steps>
<scf_error>0.000000000000000e0</scf_error>
</scf_conv>
</convergence_info>
<algorithmic_info>
<real_space_q>false</real_space_q>
<uspp>true</uspp>
<paw>false</paw>
</algorithmic_info>
<atomic_species ntyp="2" pseudo_dir="../pseudo/">
<species name="C">
<mass>1.201070000000000e1</mass>
<pseudo_file>C_pbe_v1.2.uspp.F.UPF</pseudo_file>
</species>
<species name="H">
<mass>1.007940000000000e0</mass>
<pseudo_file>H.pbe-rrkjus_psl.0.1.UPF</pseudo_file>
</species>
</atomic_species>
<atomic_structure nat="18" alat="8.125588121483e0" bravais_index="8">
<atomic_positions>
<atom name="C" index="1">2.767893772112239e0 1.614278850512352e1 1.417294599664233e1</atom>
<atom name="C" index="2">5.357694348844595e0 1.614278850512352e1 1.417294599664233e1</atom>
<atom name="C" index="3">1.361091253191230e0 1.842124203718817e1 1.417294599664233e1</atom>
<atom name="C" index="4">2.706431733551165e0 2.074444345260006e1 1.417294599664233e1</atom>
<atom name="C" index="5">5.419156387405669e0 2.074444345260006e1 1.417294599664233e1</atom>
<atom name="C" index="6">6.764496867765604e0 1.842124203718817e1 1.417294599664233e1</atom>
<atom name="C" index="7">6.782145020120622e0 2.308085352455750e1 1.417294599664233e1</atom>
<atom name="C" index="8">5.419156387405669e0 2.541726359651495e1 1.417294599664233e1</atom>
<atom name="C" index="9">2.706431733551165e0 2.541726359651495e1 1.417294599664233e1</atom>
<atom name="C" index="10">1.343443100836211e0 2.308085352455750e1 1.417294599664233e1</atom>
<atom name="C" index="11">1.361091253191230e0 2.774046501192683e1 1.417294599664233e1</atom>
<atom name="C" index="12">2.767893772112239e0 3.001891854399149e1 1.417294599664233e1</atom>
<atom name="C" index="13">5.357694348844595e0 3.001891854399149e1 1.417294599664233e1</atom>
<atom name="C" index="14">6.764496867765604e0 2.774046501192683e1 1.417294599664233e1</atom>
<atom name="H" index="15">1.796386379777967e0 3.182995147292952e1 1.417294599664233e1</atom>
<atom name="H" index="16">6.329201741178867e0 3.182995147292952e1 1.417294599664233e1</atom>
<atom name="H" index="17">1.796386379777967e0 1.433175557618548e1 1.417294599664233e1</atom>
<atom name="H" index="18">6.329201741178867e0 1.433175557618548e1 1.417294599664233e1</atom>
</atomic_positions>
<cell>
<a1>8.125588121482554e0 0.000000000000000e0 0.000000000000000e0</a1>
<a2>0.000000000000000e0 3.779452265771286e1 0.000000000000000e0</a2>
<a3>0.000000000000000e0 0.000000000000000e0 2.834589199328465e1</a3>
</cell>
</atomic_structure>
<symmetries>
<nsym>4</nsym>
<nrot>8</nrot>
<space_group>0</space_group>
<symmetry>
<info name="identity">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="18" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</equivalent_atoms>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,1,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="18" size="18">2 1 6 5 4 3 10 9 8 7 14 13 12 11 16 15 18 17</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,0,1]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="18" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [1,0,0]">crystal_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
<fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
<equivalent_atoms nat="18" size="18">2 1 6 5 4 3 10 9 8 7 14 13 12 11 16 15 18 17</equivalent_atoms>
</symmetry>
<symmetry>
<info name="inversion">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [0,0,1]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
-1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="inv. 180 deg rotation - cart. axis [0,1,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
</rotation>
</symmetry>
<symmetry>
<info name="180 deg rotation - cart. axis [1,0,0]">lattice_symmetry</info>
<rotation rank="2" dims="3 3" order="F">
1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
</rotation>
</symmetry>
</symmetries>
<basis_set>
<gamma_only>false</gamma_only>
<ecutwfc>1.500000000000000e1</ecutwfc>
<ecutrho>1.200000000000000e2</ecutrho>
<fft_grid nr1="45" nr2="192" nr3="144"/>
<fft_smooth nr1="30" nr2="135" nr3="100"/>
<ngm>546337</ngm>
<ngms>193213</ngms>
<npwx>24234</npwx>
<reciprocal_lattice>
<b1>1.000000000000055e0 0.000000000000000e0 0.000000000000000e0</b1>
<b2>0.000000000000000e0 2.149938020139218e-1 0.000000000000000e0</b2>
<b3>0.000000000000000e0 0.000000000000000e0 2.866584026852290e-1</b3>
</reciprocal_lattice>
</basis_set>
<dft>
<functional>PBE</functional>
</dft>
<magnetization>
<lsda>false</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>0.000000000000000e0</total>
<absolute>0.000000000000000e0</absolute>
<do_magnetization>false</do_magnetization>
</magnetization>
<total_energy>
<etot>0.000000000000000e0</etot>
<eband>0.000000000000000e0</eband>
<ehart>3.216667679320809e2</ehart>
<vtxc>-3.389509200737780e1</vtxc>
<etxc>-2.678977859251086e1</etxc>
<ewald>0.000000000000000e0</ewald>
<demet>-1.951950012732019e-89</demet>
</total_energy>
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