Program PWSCF v.6.3MaX starts on 16May2019 at 9:36:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 12 processor cores Number of MPI processes: 12 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Found symmetry operation: I + ( 0.0000 -0.5000 -0.5000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 83 20 1989 1989 246 Max 85 85 21 1990 1990 251 Sum 1005 1005 249 23871 23871 2969 bravais-lattice index = 1 lattice parameter (alat) = 10.2612 a.u. unit-cell volume = 1080.4299 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 10.261217 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-mt_fhi.UPF MD5 check sum: 259057c2adf9952f9ced37ae3d9e311d Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 495 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 24 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) point group T_d (-43m) there are 5 classes the character table: E 8C3 3C2 6S4 6s_d A_1 1.00 1.00 1.00 1.00 1.00 A_2 1.00 1.00 1.00 -1.00 -1.00 E 2.00 -1.00 2.00 0.00 0.00 T_1 3.00 0.00 -1.00 1.00 -1.00 T_2 3.00 0.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 3 4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 13 14 17 18 21 22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Si tau( 5) = ( 0.7500000 0.2500000 0.7500000 ) 6 Si tau( 6) = ( 0.2500000 0.2500000 0.2500000 ) 7 Si tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 Si tau( 8) = ( 0.7500000 0.7500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.0000000 0.5000000 0.5000000 ) 3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 Si tau( 5) = ( 0.7500000 0.2500000 0.7500000 ) 6 Si tau( 6) = ( 0.2500000 0.2500000 0.2500000 ) 7 Si tau( 7) = ( 0.2500000 0.7500000 0.7500000 ) 8 Si tau( 8) = ( 0.7500000 0.7500000 0.2500000 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 23871 G-vectors FFT dimensions: ( 36, 36, 36) Dynamical RAM for wfc: 0.08 MB Dynamical RAM for wfc (w. buffer): 0.08 MB Dynamical RAM for str. fact: 0.03 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.33 MB Dynamical RAM for qrad: 0.57 MB Dynamical RAM for rho,v,vnew: 0.18 MB Dynamical RAM for rhoin: 0.06 MB Dynamical RAM for rho*nmix: 0.49 MB Dynamical RAM for G-vectors: 0.13 MB Dynamical RAM for h,s,v(r/c): 0.07 MB Dynamical RAM for : 0.03 MB Dynamical RAM for psi: 0.30 MB Dynamical RAM for hpsi: 0.30 MB Dynamical RAM for wfcinit/wfcrot: 1.35 MB Estimated static dynamical RAM per process > 2.08 MB Estimated max dynamical RAM per process > 3.43 MB Estimated total dynamical RAM > 41.13 MB Initial potential from superposition of free atoms starting charge 31.99436, renormalised to 32.00000 Starting wfcs are 128 randomized atomic wfcs total cpu time spent up to now is 0.3 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -62.27966118 Ry Harris-Foulkes estimate = -62.37433128 Ry estimated scf accuracy < 0.44275325 Ry iteration # 2 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -62.28148911 Ry Harris-Foulkes estimate = -62.29296071 Ry estimated scf accuracy < 0.08449653 Ry iteration # 3 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -62.28769348 Ry Harris-Foulkes estimate = -62.28752385 Ry estimated scf accuracy < 0.00121051 Ry iteration # 4 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.78E-06, avg # of iterations = 3.0 total cpu time spent up to now is 0.3 secs total energy = -62.28813265 Ry Harris-Foulkes estimate = -62.28817488 Ry estimated scf accuracy < 0.00009383 Ry iteration # 5 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -62.28815023 Ry Harris-Foulkes estimate = -62.28815116 Ry estimated scf accuracy < 0.00000353 Ry iteration # 6 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 5.0 total cpu time spent up to now is 0.4 secs total energy = -62.28815144 Ry Harris-Foulkes estimate = -62.28815133 Ry estimated scf accuracy < 0.00000019 Ry iteration # 7 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.07E-10, avg # of iterations = 5.0 total cpu time spent up to now is 0.4 secs total energy = -62.28815148 Ry Harris-Foulkes estimate = -62.28815149 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 30.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev): -5.4725 -1.2999 -1.2999 -1.2999 -1.2999 -1.2999 -1.2999 3.6254 3.6254 3.6254 3.6254 3.6254 3.6254 6.5460 6.5460 6.5460 7.1711 7.1711 7.1711 7.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8015 ev ! total energy = -62.28815149 Ry Harris-Foulkes estimate = -62.28815149 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.41820608 Ry hartree contribution = 5.10583920 Ry xc contribution = -19.61644861 Ry ewald contribution = -67.19574816 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SI.save/ init_run : 0.06s CPU 0.09s WALL ( 1 calls) electrons : 0.14s CPU 0.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.05s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:wfcr : 0.04s CPU 0.05s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) hinit0 : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.10s CPU 0.10s WALL ( 8 calls) sum_band : 0.00s CPU 0.02s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls) cegterg : 0.10s CPU 0.10s WALL ( 8 calls) Called by sum_band: Called by *egterg: h_psi : 0.08s CPU 0.08s WALL ( 30 calls) g_psi : 0.00s CPU 0.00s WALL ( 21 calls) cdiaghg : 0.04s CPU 0.05s WALL ( 29 calls) cegterg:over : 0.00s CPU 0.00s WALL ( 21 calls) cegterg:upda : 0.00s CPU 0.00s WALL ( 21 calls) cegterg:last : 0.00s CPU 0.00s WALL ( 8 calls) cdiaghg:chol : 0.00s CPU 0.01s WALL ( 29 calls) cdiaghg:inve : 0.00s CPU 0.00s WALL ( 29 calls) cdiaghg:para : 0.00s CPU 0.01s WALL ( 58 calls) Called by h_psi: h_psi:pot : 0.08s CPU 0.08s WALL ( 30 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 30 calls) vloc_psi : 0.08s CPU 0.06s WALL ( 30 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 30 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 30 calls) fft : 0.02s CPU 0.03s WALL ( 90 calls) ffts : 0.00s CPU 0.00s WALL ( 8 calls) fftw : 0.08s CPU 0.07s WALL ( 1202 calls) Parallel routines fft_scatt_xy : 0.02s CPU 0.01s WALL ( 1300 calls) fft_scatt_yz : 0.05s CPU 0.04s WALL ( 1300 calls) PWSCF : 0.27s CPU 0.45s WALL This run was terminated on: 9:36:37 16May2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=