Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:56 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); 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 30 8 2088 914 136 Max 53 31 9 2093 930 141 Sum 3793 2197 613 150443 66429 9913 bravais-lattice index = 14 lattice parameter (alat) = 13.0013 a.u. unit-cell volume = 1527.0143 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.001315 celldm(2)= 1.000000 celldm(3)= 0.802326 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.802326 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.246377 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2674419 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2674419 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2674419 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2674419 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3115942), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6231884), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3115942), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.6231884), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3115942), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6231884), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3115942), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6231884), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.3115942), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 150443 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 66429 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 230, 58) NL pseudopotentials 0.33 Mb ( 115, 186) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2091) G-vector shells 0.01 Mb ( 989) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 230, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.33 Mb ( 186, 2, 58) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99834, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 12.2 secs total energy = -226.40107077 Ry Harris-Foulkes estimate = -229.51246328 Ry estimated scf accuracy < 4.20547963 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-03, avg # of iterations = 3.9 total cpu time spent up to now is 16.9 secs total energy = -226.72053849 Ry Harris-Foulkes estimate = -230.36301621 Ry estimated scf accuracy < 8.86009952 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-03, avg # of iterations = 2.9 total cpu time spent up to now is 20.3 secs total energy = -227.49759867 Ry Harris-Foulkes estimate = -227.64212809 Ry estimated scf accuracy < 0.81324967 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.3 secs total energy = -228.34579487 Ry Harris-Foulkes estimate = -228.45991933 Ry estimated scf accuracy < 0.31138357 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 28.1 secs total energy = -228.36270069 Ry Harris-Foulkes estimate = -228.36943802 Ry estimated scf accuracy < 0.04238967 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 3.9 total cpu time spent up to now is 32.7 secs total energy = -228.38665784 Ry Harris-Foulkes estimate = -228.38673324 Ry estimated scf accuracy < 0.00059447 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 6.2 total cpu time spent up to now is 38.1 secs total energy = -228.38683945 Ry Harris-Foulkes estimate = -228.38700994 Ry estimated scf accuracy < 0.00065362 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 1.0 total cpu time spent up to now is 40.7 secs total energy = -228.38678193 Ry Harris-Foulkes estimate = -228.38686015 Ry estimated scf accuracy < 0.00025577 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 3.3 total cpu time spent up to now is 44.9 secs total energy = -228.38684481 Ry Harris-Foulkes estimate = -228.38684874 Ry estimated scf accuracy < 0.00001905 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 2.4 total cpu time spent up to now is 48.0 secs total energy = -228.38684651 Ry Harris-Foulkes estimate = -228.38684636 Ry estimated scf accuracy < 0.00001537 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 3.2 total cpu time spent up to now is 52.0 secs total energy = -228.38684954 Ry Harris-Foulkes estimate = -228.38685140 Ry estimated scf accuracy < 0.00003686 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 54.9 secs total energy = -228.38684540 Ry Harris-Foulkes estimate = -228.38684968 Ry estimated scf accuracy < 0.00003183 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 57.8 secs total energy = -228.38683962 Ry Harris-Foulkes estimate = -228.38684583 Ry estimated scf accuracy < 0.00001821 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 1.3 total cpu time spent up to now is 60.7 secs total energy = -228.38684007 Ry Harris-Foulkes estimate = -228.38684107 Ry estimated scf accuracy < 0.00000279 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-09, avg # of iterations = 4.0 total cpu time spent up to now is 65.7 secs total energy = -228.38684220 Ry Harris-Foulkes estimate = -228.38684256 Ry estimated scf accuracy < 0.00000108 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.1 total cpu time spent up to now is 68.8 secs total energy = -228.38684220 Ry Harris-Foulkes estimate = -228.38684226 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-10, avg # of iterations = 3.1 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8273 PWs) bands (ev): -20.1422 -20.1422 -20.0063 -20.0063 -20.0062 -20.0062 -19.2117 -19.2117 -19.2115 -19.2115 -19.2026 -19.2026 -6.6565 -6.6565 -6.6558 -6.6558 -5.8959 -5.8959 -4.9478 -4.9478 -4.8971 -4.8971 -4.8957 -4.8957 -4.6111 -4.6111 -4.4217 -4.4217 -4.4196 -4.4196 -4.1088 -4.1088 -4.0029 -4.0029 -3.9972 -3.9972 -3.3744 -3.3744 -3.3664 -3.3664 -3.2538 -3.2538 -3.2485 -3.2485 -3.0421 -3.0421 -3.0407 -3.0407 -0.7011 -0.7011 1.1378 1.1378 1.1462 1.1462 4.2036 4.2036 4.2072 4.2072 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3116 ( 8327 PWs) bands (ev): -20.1251 -20.1249 -20.0375 -20.0373 -19.9921 -19.9920 -19.2238 -19.2233 -19.2087 -19.2083 -19.1931 -19.1930 -6.9279 -6.9276 -6.3044 -6.3029 -5.9193 -5.9182 -5.0827 -5.0822 -4.9941 -4.9884 -4.6616 -4.6598 -4.5603 -4.5504 -4.4553 -4.4522 -4.4123 -4.4117 -4.2336 -4.2324 -4.1657 -4.1585 -3.9386 -3.9349 -3.4838 -3.4758 -3.3982 -3.3891 -3.2385 -3.2372 -3.2148 -3.2089 -3.0177 -3.0126 -2.9746 -2.9716 -0.3950 -0.3905 0.8038 0.8130 1.3156 1.3207 4.0820 4.0860 4.1781 4.1799 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6232 ( 8314 PWs) bands (ev): -20.0830 -20.0830 -20.0828 -20.0828 -19.9884 -19.9884 -19.2204 -19.2204 -19.2198 -19.2198 -19.1843 -19.1843 -7.0277 -7.0277 -6.0297 -6.0297 -6.0277 -6.0277 -5.0964 -5.0964 -5.0940 -5.0940 -4.5421 -4.5421 -4.4263 -4.4263 -4.4235 -4.4235 -4.4201 -4.4201 -4.3663 -4.3663 -4.3627 -4.3627 -3.9458 -3.9458 -3.5041 -3.5041 -3.4948 -3.4948 -3.2452 -3.2452 -3.0649 -3.0649 -3.0590 -3.0590 -2.9226 -2.9226 0.2434 0.2434 0.2511 0.2511 1.3807 1.3807 4.0569 4.0571 4.1334 4.1351 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8307 PWs) bands (ev): -20.1203 -20.1202 -20.0222 -20.0221 -20.0145 -20.0144 -19.2255 -19.2252 -19.2136 -19.2132 -19.1853 -19.1852 -6.7095 -6.7093 -6.5652 -6.5648 -5.9201 -5.9196 -5.0930 -5.0907 -4.9025 -4.9001 -4.6991 -4.6926 -4.6386 -4.6302 -4.4251 -4.4194 -4.3278 -4.3246 -4.1989 -4.1868 -4.1249 -4.1183 -4.0324 -4.0207 -3.4400 -3.4382 -3.3383 -3.3343 -3.2432 -3.2373 -3.2060 -3.2003 -3.0642 -3.0571 -3.0036 -3.0018 -0.3535 -0.3524 0.9333 0.9368 1.0082 1.0117 4.2067 4.2078 4.2737 4.2761 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3116 ( 8324 PWs) bands (ev): -20.1064 -20.1062 -20.0458 -20.0456 -20.0035 -20.0034 -19.2269 -19.2268 -19.2079 -19.2078 -19.1899 -19.1898 -6.8401 -6.8400 -6.3741 -6.3735 -5.9834 -5.9826 -5.1368 -5.1351 -4.8178 -4.8134 -4.7995 -4.7966 -4.5744 -4.5645 -4.3929 -4.3883 -4.3694 -4.3643 -4.3116 -4.3060 -4.0847 -4.0820 -4.0411 -4.0386 -3.4756 -3.4736 -3.2862 -3.2823 -3.2506 -3.2467 -3.2134 -3.2070 -3.0699 -3.0667 -2.9716 -2.9702 -0.1227 -0.1190 0.6759 0.6828 1.1704 1.1738 4.0930 4.0954 4.1460 4.1491 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6232 ( 8292 PWs) bands (ev): -20.0803 -20.0803 -20.0716 -20.0715 -20.0023 -20.0023 -19.2185 -19.2181 -19.2165 -19.2161 -19.1904 -19.1904 -6.9063 -6.9063 -6.1910 -6.1898 -6.1077 -6.1066 -5.0301 -5.0283 -4.9919 -4.9893 -4.7299 -4.7267 -4.5569 -4.5497 -4.4649 -4.4639 -4.4271 -4.4227 -4.2306 -4.2282 -4.1632 -4.1620 -4.0477 -4.0435 -3.4287 -3.4264 -3.3592 -3.3546 -3.2430 -3.2394 -3.1125 -3.1067 -3.0949 -3.0929 -2.9669 -2.9630 0.2475 0.2504 0.3757 0.3791 1.2369 1.2386 4.0044 4.0086 4.0568 4.0620 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8346 PWs) bands (ev): -20.0697 -20.0697 -20.0679 -20.0679 -20.0214 -20.0214 -19.2307 -19.2307 -19.2155 -19.2155 -19.1760 -19.1760 -6.7560 -6.7560 -6.4363 -6.4363 -6.0148 -6.0148 -5.0658 -5.0658 -4.9330 -4.9330 -4.6614 -4.6614 -4.5097 -4.5097 -4.4267 -4.4267 -4.3464 -4.3464 -4.3279 -4.3279 -4.1246 -4.1246 -4.1103 -4.1103 -3.4855 -3.4855 -3.2909 -3.2909 -3.1950 -3.1950 -3.1821 -3.1821 -3.0922 -3.0922 -2.9676 -2.9676 0.2743 0.2743 0.4298 0.4298 0.8872 0.8872 4.1992 4.1992 4.4138 4.4143 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3116 ( 8310 PWs) bands (ev): -20.0750 -20.0749 -20.0591 -20.0590 -20.0226 -20.0224 -19.2274 -19.2270 -19.2109 -19.2106 -19.1860 -19.1859 -6.7128 -6.7126 -6.4599 -6.4597 -6.0823 -6.0820 -5.0847 -5.0825 -4.8786 -4.8760 -4.7565 -4.7492 -4.4905 -4.4835 -4.4712 -4.4657 -4.3737 -4.3731 -4.3170 -4.3151 -4.0966 -4.0929 -4.0792 -4.0714 -3.4282 -3.4262 -3.2624 -3.2585 -3.1952 -3.1944 -3.1893 -3.1842 -3.1135 -3.1121 -3.0006 -2.9994 0.2521 0.2529 0.5354 0.5363 0.9332 0.9338 4.0614 4.0647 4.2018 4.2064 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6232 ( 8268 PWs) bands (ev): -20.0777 -20.0777 -20.0512 -20.0512 -20.0252 -20.0252 -19.2168 -19.2168 -19.2065 -19.2065 -19.2024 -19.2024 -6.6576 -6.6576 -6.4822 -6.4822 -6.1647 -6.1647 -5.0102 -5.0102 -4.9644 -4.9644 -4.7271 -4.7271 -4.6082 -4.6082 -4.4963 -4.4963 -4.3231 -4.3231 -4.2971 -4.2971 -4.0681 -4.0681 -4.0472 -4.0472 -3.3120 -3.3120 -3.2867 -3.2867 -3.2163 -3.2163 -3.1853 -3.1853 -3.1297 -3.1297 -3.0282 -3.0282 0.2497 0.2497 0.6220 0.6220 0.9837 0.9837 3.9502 3.9503 4.0649 4.0649 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8304 PWs) bands (ev): -20.0840 -20.0838 -20.0378 -20.0377 -20.0375 -20.0374 -19.2279 -19.2277 -19.2189 -19.2188 -19.1755 -19.1755 -6.7702 -6.7702 -6.3891 -6.3887 -6.0640 -6.0633 -5.0293 -5.0292 -4.9265 -4.9258 -4.6397 -4.6390 -4.5725 -4.5644 -4.4251 -4.4217 -4.3812 -4.3798 -4.2486 -4.2432 -4.1963 -4.1934 -4.1050 -4.0984 -3.4652 -3.4643 -3.2864 -3.2847 -3.2196 -3.2145 -3.1665 -3.1663 -3.0778 -3.0743 -2.9810 -2.9803 0.1425 0.1441 0.6904 0.6916 0.7553 0.7554 4.2072 4.2085 4.3800 4.3808 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3116 ( 8303 PWs) bands (ev): -20.0801 -20.0800 -20.0494 -20.0493 -20.0272 -20.0270 -19.2256 -19.2253 -19.2133 -19.2130 -19.1853 -19.1853 -6.7335 -6.7334 -6.3957 -6.3955 -6.1379 -6.1373 -5.0725 -5.0714 -4.8634 -4.8625 -4.7422 -4.7412 -4.5604 -4.5547 -4.4776 -4.4706 -4.3288 -4.3256 -4.2710 -4.2676 -4.1403 -4.1347 -4.0783 -4.0739 -3.4118 -3.4091 -3.2850 -3.2812 -3.2198 -3.2133 -3.1680 -3.1647 -3.1024 -3.0989 -3.0042 -3.0022 0.2089 0.2103 0.6170 0.6202 0.8929 0.8952 4.0763 4.0782 4.1555 4.1582 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.6232 ( 8314 PWs) bands (ev): -20.0763 -20.0762 -20.0541 -20.0540 -20.0238 -20.0238 -19.2139 -19.2139 -19.2117 -19.2116 -19.2002 -19.2001 -6.6929 -6.6928 -6.3695 -6.3692 -6.2514 -6.2513 -5.0066 -5.0055 -4.9256 -4.9252 -4.8449 -4.8437 -4.5309 -4.5215 -4.4761 -4.4680 -4.3315 -4.3222 -4.2702 -4.2634 -4.0906 -4.0901 -4.0654 -4.0652 -3.3351 -3.3332 -3.2812 -3.2790 -3.2220 -3.2190 -3.1942 -3.1883 -3.1141 -3.1125 -3.0339 -3.0296 0.2766 0.2773 0.5920 0.5928 0.9873 0.9889 3.9760 3.9771 3.9954 3.9988 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3116 ( 8324 PWs) bands (ev): -20.1084 -20.1083 -20.0393 -20.0392 -20.0079 -20.0078 -19.2258 -19.2256 -19.2097 -19.2094 -19.1894 -19.1892 -6.8374 -6.8371 -6.3900 -6.3889 -5.9688 -5.9676 -5.1213 -5.1206 -4.8463 -4.8409 -4.7043 -4.7013 -4.6195 -4.6124 -4.4810 -4.4761 -4.4028 -4.4006 -4.2226 -4.2168 -4.1154 -4.1088 -4.0505 -4.0488 -3.4124 -3.4069 -3.3273 -3.3217 -3.2631 -3.2536 -3.1900 -3.1844 -3.0456 -3.0408 -2.9931 -2.9914 -0.1666 -0.1631 0.7459 0.7536 1.1396 1.1439 4.1002 4.1027 4.1598 4.1637 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.7112 ev ! total energy = -228.38684230 Ry Harris-Foulkes estimate = -228.38684231 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.32248128 Ry hartree contribution = 101.46038936 Ry xc contribution = -63.30393238 Ry ewald contribution = -100.22081801 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file SiO2.save init_run : 3.72s CPU 2.04s WALL ( 1 calls) electrons : 120.82s CPU 65.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 1.31s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 99.14s CPU 54.10s WALL ( 17 calls) sum_band : 17.45s CPU 9.39s WALL ( 17 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 18 calls) v_h : 0.03s CPU 0.01s WALL ( 18 calls) v_xc : 0.17s CPU 0.10s WALL ( 18 calls) newd : 3.92s CPU 2.19s WALL ( 18 calls) mix_rho : 0.18s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.10s WALL ( 455 calls) cegterg : 96.88s CPU 52.97s WALL ( 221 calls) Called by sum_band: sum_band:bec : 2.78s CPU 1.42s WALL ( 221 calls) addusdens : 1.26s CPU 0.83s WALL ( 17 calls) Called by *egterg: h_psi : 65.32s CPU 35.68s WALL ( 846 calls) s_psi : 3.01s CPU 1.56s WALL ( 846 calls) g_psi : 0.06s CPU 0.03s WALL ( 612 calls) cdiaghg : 23.16s CPU 12.81s WALL ( 833 calls) cegterg:over : 3.05s CPU 1.60s WALL ( 612 calls) cegterg:upda : 1.99s CPU 1.05s WALL ( 612 calls) cegterg:last : 0.59s CPU 0.36s WALL ( 221 calls) cdiaghg:chol : 0.94s CPU 0.56s WALL ( 833 calls) cdiaghg:inve : 0.48s CPU 0.25s WALL ( 833 calls) cdiaghg:para : 1.08s CPU 0.69s WALL ( 1666 calls) Called by h_psi: h_psi:vloc : 58.07s CPU 31.87s WALL ( 846 calls) h_psi:vnl : 7.18s CPU 3.76s WALL ( 846 calls) add_vuspsi : 4.00s CPU 2.11s WALL ( 846 calls) General routines calbec : 4.32s CPU 2.22s WALL ( 1067 calls) fft : 0.62s CPU 0.36s WALL ( 542 calls) ffts : 0.12s CPU 0.06s WALL ( 140 calls) fftw : 67.08s CPU 36.70s WALL ( 166616 calls) interpolate : 0.23s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 45.84s CPU 24.83s WALL ( 167298 calls) PWSCF : 2m 7.58s CPU 1m22.09s WALL This run was terminated on: 17:14:18 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=