Program PWSCF v.5.1.1 starts on 22Dec2015 at 18:37:34 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 44 12 3164 2656 384 Max 51 45 13 3167 2687 391 Sum 2409 2139 589 151955 128199 18551 bravais-lattice index = 14 lattice parameter (alat) = 7.7365 a.u. unit-cell volume = 2391.4743 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.736538 celldm(2)= 2.083293 celldm(3)= 2.478994 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 2.083293 0.000000 ) a(3) = ( 0.000000 0.000000 2.478994 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.480009 -0.000000 ) b(3) = ( 0.000000 0.000000 0.403389 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 PseudoPot. # 3 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2394968 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0416463 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2394968 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0416463 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1344632), wk = 0.0444444 k( 3) = ( 0.0000000 0.1600031 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1600031 0.1344632), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1344632), wk = 0.0888889 k( 7) = ( 0.2000000 0.1600031 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1600031 0.1344632), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1344632), wk = 0.0888889 k( 11) = ( 0.4000000 0.1600031 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1600031 0.1344632), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 151955 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 128199 G-vectors FFT dimensions: ( 40, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 670, 86) NL pseudopotentials 1.72 Mb ( 335, 336) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3166) G-vector shells 0.01 Mb ( 1593) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.52 Mb ( 670, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.88 Mb ( 336, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99722, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 46.8 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.17E-04, avg # of iterations = 1.8 total cpu time spent up to now is 74.9 secs total energy = -255.43860917 Ry Harris-Foulkes estimate = -255.66639025 Ry estimated scf accuracy < 0.57097984 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 2.1 total cpu time spent up to now is 89.9 secs total energy = -255.51889857 Ry Harris-Foulkes estimate = -255.52497471 Ry estimated scf accuracy < 0.03955415 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-05, avg # of iterations = 4.0 total cpu time spent up to now is 105.8 secs total energy = -255.52334385 Ry Harris-Foulkes estimate = -255.52408232 Ry estimated scf accuracy < 0.01233569 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 3.4 total cpu time spent up to now is 119.0 secs total energy = -255.52429393 Ry Harris-Foulkes estimate = -255.52416688 Ry estimated scf accuracy < 0.00148761 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 6.9 total cpu time spent up to now is 140.5 secs total energy = -255.52443872 Ry Harris-Foulkes estimate = -255.52450086 Ry estimated scf accuracy < 0.00025018 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 155.6 secs total energy = -255.52448079 Ry Harris-Foulkes estimate = -255.52448480 Ry estimated scf accuracy < 0.00002719 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 2.5 total cpu time spent up to now is 170.9 secs total energy = -255.52448461 Ry Harris-Foulkes estimate = -255.52448988 Ry estimated scf accuracy < 0.00001415 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 190.8 secs total energy = -255.52449090 Ry Harris-Foulkes estimate = -255.52449262 Ry estimated scf accuracy < 0.00000781 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 202.2 secs total energy = -255.52449160 Ry Harris-Foulkes estimate = -255.52449124 Ry estimated scf accuracy < 0.00000286 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-09, avg # of iterations = 2.9 total cpu time spent up to now is 218.1 secs total energy = -255.52449292 Ry Harris-Foulkes estimate = -255.52449251 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 2.2 total cpu time spent up to now is 233.1 secs total energy = -255.52449360 Ry Harris-Foulkes estimate = -255.52449302 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 250.6 secs total energy = -255.52449453 Ry Harris-Foulkes estimate = -255.52449432 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 266.2 secs total energy = -255.52449456 Ry Harris-Foulkes estimate = -255.52449464 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-11, avg # of iterations = 3.0 total cpu time spent up to now is 285.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16011 PWs) bands (ev): -9.0157 -9.0157 -8.7559 -8.7559 -7.4406 -7.4406 -7.1705 -7.1705 -7.0568 -7.0568 -6.9514 -6.9514 -6.9486 -6.9486 -6.8676 -6.8676 -4.1342 -4.1342 -3.5010 -3.5010 -2.5078 -2.5078 -1.8603 -1.8603 0.6037 0.6037 0.8556 0.8556 1.2495 1.2495 1.4680 1.4680 1.5154 1.5154 1.7046 1.7046 1.8944 1.8944 1.9292 1.9292 2.8703 2.8703 3.0060 3.0060 3.1100 3.1100 3.1139 3.1139 3.2371 3.2371 3.3724 3.3724 3.5249 3.5249 3.7309 3.7309 3.7532 3.7532 4.0431 4.0431 4.1128 4.1128 4.1472 4.1472 4.2064 4.2064 4.4564 4.4564 4.5301 4.5301 5.1169 5.1169 6.4297 6.4297 6.9029 6.9029 7.0232 7.0232 7.1507 7.1507 7.5490 7.5490 7.6947 7.6947 7.9896 7.9896 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1345 ( 15955 PWs) bands (ev): -8.9578 -8.9578 -8.8287 -8.8286 -7.4182 -7.4181 -7.2530 -7.2529 -7.0382 -7.0382 -6.9549 -6.9549 -6.8742 -6.8742 -6.8597 -6.8595 -4.0430 -4.0429 -3.7437 -3.7436 -2.2764 -2.2761 -1.9694 -1.9691 0.5979 0.5994 0.7425 0.7443 1.2967 1.2986 1.4056 1.4085 1.7023 1.7051 1.8212 1.8249 1.9699 1.9704 2.1501 2.1509 2.5376 2.5489 2.9080 2.9092 3.0015 3.0062 3.0847 3.0875 3.1851 3.1932 3.2667 3.2690 3.4557 3.4560 3.5675 3.5711 3.6980 3.6989 3.8598 3.8599 4.0877 4.0905 4.1711 4.1748 4.5616 4.5628 4.8873 4.8880 4.9461 4.9499 5.0460 5.0464 6.3073 6.3087 6.5738 6.5788 7.0558 7.0569 7.1341 7.1545 7.3979 7.4129 7.4953 7.5055 7.9366 7.9496 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1600-0.0000 ( 16022 PWs) bands (ev): -8.9405 -8.9405 -8.8058 -8.8058 -7.3705 -7.3705 -7.3590 -7.3590 -7.2211 -7.2211 -7.1356 -7.1356 -6.7222 -6.7222 -6.6584 -6.6583 -3.9785 -3.9785 -3.6589 -3.6589 -2.2084 -2.2084 -1.8625 -1.8624 0.3248 0.3249 0.3371 0.3373 1.2592 1.2594 1.3491 1.3509 1.5176 1.5217 1.5716 1.5742 1.9271 1.9287 2.2603 2.2650 2.5251 2.5262 2.8181 2.8200 2.9949 3.0027 3.0947 3.0967 3.2121 3.2133 3.3415 3.3456 3.7179 3.7180 3.8041 3.8133 3.9569 3.9625 3.9722 3.9779 4.1482 4.1602 4.2053 4.2116 4.4791 4.4799 4.8668 4.8680 4.9803 4.9806 5.3604 5.3614 6.6446 6.6460 6.9073 6.9165 7.0087 7.0131 7.3267 7.3460 7.3977 7.4049 7.5734 7.5878 7.8840 7.9005 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1600 0.1345 ( 16008 PWs) bands (ev): -8.9035 -8.9035 -8.8349 -8.8349 -7.5306 -7.5306 -7.4636 -7.4635 -7.0324 -7.0324 -6.9329 -6.9329 -6.7638 -6.7638 -6.7207 -6.7206 -3.9521 -3.9521 -3.7967 -3.7966 -2.0855 -2.0853 -1.9175 -1.9173 0.3379 0.3382 0.4151 0.4151 1.3196 1.3205 1.3847 1.3872 1.5678 1.5802 1.7283 1.7335 1.7993 1.8036 2.1648 2.1743 2.2351 2.2387 2.5385 2.5443 2.9940 2.9969 3.0541 3.0558 3.1973 3.1985 3.5389 3.5432 3.7396 3.7424 3.8055 3.8098 3.9035 3.9140 3.9612 3.9700 4.3040 4.3138 4.3660 4.3728 4.7478 4.7483 4.8944 4.8959 5.1307 5.1321 5.3138 5.3144 6.4440 6.4490 6.5631 6.5655 7.1017 7.1173 7.2147 7.2162 7.3445 7.3587 7.4145 7.4459 7.8541 7.8694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 16016 PWs) bands (ev): -8.7670 -8.7670 -8.5171 -8.5170 -7.3278 -7.3278 -7.0617 -7.0616 -6.9805 -6.9804 -6.9130 -6.9130 -6.8505 -6.8504 -6.8218 -6.8218 -4.2375 -4.2375 -3.6995 -3.6995 -2.6638 -2.6638 -2.2056 -2.2055 0.4790 0.4802 0.6472 0.6496 0.7083 0.7178 0.7892 0.7942 1.5853 1.5903 1.6874 1.6906 1.8060 1.8067 1.9775 1.9843 2.2548 2.2561 2.3927 2.3976 2.4925 2.4935 2.6032 2.6050 2.8271 2.8299 3.1232 3.1243 3.1730 3.1734 3.4165 3.4201 3.4866 3.4918 3.9843 3.9851 4.2191 4.2253 4.2554 4.2562 4.6380 4.6428 4.7208 4.7253 5.0092 5.0102 5.2537 5.2546 6.8301 6.8400 6.9703 6.9743 7.1481 7.1571 7.2032 7.2102 7.6974 7.7010 8.0432 8.0521 8.1682 8.1739 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1345 ( 16026 PWs) bands (ev): -8.7117 -8.7117 -8.5878 -8.5877 -7.2826 -7.2825 -7.1206 -7.1204 -6.9924 -6.9923 -6.9500 -6.9499 -6.8066 -6.8065 -6.7770 -6.7769 -4.1374 -4.1373 -3.8775 -3.8773 -2.5083 -2.5078 -2.2892 -2.2888 0.3245 0.3270 0.4011 0.4033 0.8406 0.8447 0.9862 0.9895 1.5524 1.5561 1.5989 1.5997 1.7719 1.7789 2.0764 2.0820 2.3476 2.3570 2.4936 2.5018 2.6891 2.6938 2.8053 2.8088 3.0233 3.0256 3.1468 3.1490 3.2478 3.2492 3.3533 3.3555 3.5487 3.5540 3.6021 3.6047 3.8853 3.8955 4.1781 4.1886 4.4312 4.4401 4.5836 4.5899 4.9572 4.9581 5.1661 5.1666 6.8547 6.8557 7.0565 7.0575 7.4811 7.4908 7.6006 7.6106 7.7779 7.7901 7.9274 7.9382 8.2267 8.2504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1600-0.0000 ( 16020 PWs) bands (ev): -8.6930 -8.6929 -8.5627 -8.5626 -7.2758 -7.2756 -7.2609 -7.2607 -7.0913 -7.0913 -7.0120 -7.0120 -6.7283 -6.7283 -6.6497 -6.6496 -4.0852 -4.0851 -3.8134 -3.8134 -2.4232 -2.4232 -2.1839 -2.1838 0.4139 0.4141 0.4874 0.4889 0.6505 0.6519 0.7272 0.7295 1.3158 1.3261 1.4277 1.4396 1.6904 1.6952 1.7315 1.7425 2.0480 2.0521 2.1589 2.1657 2.5682 2.5717 2.7092 2.7105 2.9941 2.9983 3.1763 3.1842 3.2197 3.2303 3.5906 3.5978 3.9970 4.0031 4.0918 4.0944 4.2660 4.2738 4.5796 4.5850 4.7831 4.7844 4.9269 4.9306 5.1357 5.1377 5.2951 5.2987 6.7962 6.8020 6.9754 6.9766 7.0834 7.0872 7.2041 7.2102 7.8626 7.8680 8.1584 8.1766 8.2323 8.2432 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1600 0.1345 ( 16024 PWs) bands (ev): -8.6576 -8.6576 -8.5915 -8.5914 -7.3917 -7.3917 -7.3322 -7.3322 -6.9597 -6.9596 -6.8565 -6.8564 -6.7669 -6.7668 -6.6988 -6.6987 -4.0414 -4.0413 -3.9072 -3.9071 -2.3471 -2.3468 -2.2299 -2.2297 0.3529 0.3533 0.4486 0.4488 0.5760 0.5776 0.6832 0.6845 1.2816 1.2840 1.4055 1.4072 1.7837 1.7853 1.9235 1.9281 2.2924 2.2962 2.3543 2.3574 2.6451 2.6555 2.7874 2.7957 2.9061 2.9121 3.1490 3.1537 3.3071 3.3140 3.5170 3.5221 3.7199 3.7266 3.9286 3.9349 4.1708 4.1719 4.3386 4.3436 4.6932 4.6974 4.7968 4.8006 5.1370 5.1384 5.2740 5.2756 7.0106 7.0121 7.1812 7.1823 7.4098 7.4148 7.5523 7.5599 7.7824 7.7838 8.1368 8.1401 8.2003 8.2182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 16014 PWs) bands (ev): -8.0945 -8.0944 -7.8931 -7.8930 -7.3106 -7.3096 -7.2965 -7.2957 -6.8681 -6.8680 -6.8216 -6.8213 -6.7206 -6.7203 -6.6880 -6.6878 -4.0740 -4.0739 -3.8372 -3.8371 -3.2828 -3.2827 -3.1862 -3.1862 -0.1072 -0.1071 0.0873 0.0882 0.3857 0.3863 0.6927 0.6953 1.2412 1.2428 1.3497 1.3506 1.7435 1.7476 1.8491 1.8582 1.8842 1.8852 2.0968 2.1064 2.3417 2.3444 2.6265 2.6272 2.7249 2.7267 2.7840 2.7875 3.0525 3.0572 3.2437 3.2462 3.4161 3.4191 3.5170 3.5183 3.8142 3.8227 3.8707 3.8791 4.1606 4.1630 4.4557 4.4655 4.5283 4.5347 4.7398 4.7401 7.2185 7.2200 7.5945 7.5947 7.7363 7.7402 7.8248 7.8351 8.2414 8.2419 8.4955 8.5056 8.6078 8.6247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1345 ( 16043 PWs) bands (ev): -8.0509 -8.0508 -7.9517 -7.9516 -7.2978 -7.2967 -7.2879 -7.2869 -6.8839 -6.8838 -6.8065 -6.8064 -6.7406 -6.7405 -6.6751 -6.6750 -4.0188 -4.0183 -3.9009 -3.9002 -3.2558 -3.2541 -3.2061 -3.2046 -0.0249 -0.0246 0.2449 0.2465 0.3037 0.3065 0.6080 0.6088 1.2504 1.2510 1.3198 1.3263 1.4553 1.4635 1.7160 1.7198 2.0130 2.0158 2.2720 2.2776 2.4029 2.4153 2.5230 2.5384 2.6347 2.6373 2.7151 2.7193 2.9028 2.9042 3.0575 3.0607 3.5737 3.5857 3.7466 3.7493 3.8894 3.8918 3.9487 3.9637 4.3831 4.3932 4.5037 4.5140 4.6029 4.6125 4.7948 4.7978 7.2089 7.2137 7.3785 7.3902 7.5469 7.5561 7.7640 7.7696 8.2522 8.2590 8.3157 8.3211 8.5540 8.5634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1600-0.0000 ( 16058 PWs) bands (ev): -8.0276 -8.0275 -7.9200 -7.9199 -7.2988 -7.2981 -7.2804 -7.2797 -6.8688 -6.8677 -6.8661 -6.8650 -6.7837 -6.7836 -6.7480 -6.7479 -3.9541 -3.9538 -3.8328 -3.8325 -3.1627 -3.1620 -3.1151 -3.1144 0.0324 0.0327 0.2274 0.2277 0.3015 0.3021 0.5615 0.5634 1.0194 1.0223 1.1080 1.1105 1.3509 1.3522 1.4860 1.4904 1.8810 1.8825 2.0363 2.0376 2.2063 2.2079 2.3545 2.3558 2.7383 2.7402 2.9898 2.9912 3.1810 3.1821 3.4463 3.4482 3.6034 3.6092 3.6548 3.6667 3.7487 3.7508 4.0047 4.0084 4.4967 4.5028 4.5798 4.5802 4.8268 4.8289 5.1464 5.1479 7.1802 7.1809 7.6575 7.6579 7.8752 7.8864 8.0434 8.0530 8.2488 8.2589 8.4211 8.4288 8.6011 8.6071 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1600 0.1345 ( 16051 PWs) bands (ev): -7.9998 -7.9997 -7.9455 -7.9454 -7.3041 -7.3038 -7.2876 -7.2874 -6.8947 -6.8946 -6.8427 -6.8425 -6.7835 -6.7834 -6.7344 -6.7343 -3.9214 -3.9210 -3.8601 -3.8597 -3.1549 -3.1539 -3.1294 -3.1285 0.1004 0.1006 0.2368 0.2373 0.4046 0.4058 0.5406 0.5416 0.9794 0.9813 1.0396 1.0410 1.3466 1.3474 1.6087 1.6144 1.7402 1.7445 1.8511 1.8546 1.9565 1.9573 2.2274 2.2287 2.9555 2.9590 3.0947 3.1034 3.1936 3.2003 3.3394 3.3452 3.5319 3.5379 3.8251 3.8322 3.9339 3.9410 4.0578 4.0666 4.6723 4.6733 4.7708 4.7774 4.9204 4.9273 5.0652 5.0667 7.1329 7.1354 7.3019 7.3051 7.5816 7.5844 7.8449 7.8470 8.2880 8.2946 8.4016 8.4085 8.5275 8.5319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8871 ev ! total energy = -255.52449505 Ry Harris-Foulkes estimate = -255.52449502 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.19866247 Ry hartree contribution = 27.20242284 Ry xc contribution = -87.37079122 Ry ewald contribution = -204.55478914 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SbSI.save init_run : 12.05s CPU 22.44s WALL ( 1 calls) electrons : 231.76s CPU 238.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 5.19s WALL ( 1 calls) potinit : 0.56s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 191.25s CPU 195.66s WALL ( 15 calls) sum_band : 28.25s CPU 28.75s WALL ( 15 calls) v_of_rho : 0.29s CPU 1.26s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.27s CPU 0.85s WALL ( 15 calls) newd : 12.34s CPU 12.59s WALL ( 15 calls) mix_rho : 0.44s CPU 1.44s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.73s WALL ( 372 calls) cegterg : 178.72s CPU 183.00s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.51s WALL ( 180 calls) addusdens : 4.39s CPU 4.39s WALL ( 15 calls) Called by *egterg: h_psi : 103.62s CPU 104.67s WALL ( 706 calls) s_psi : 16.62s CPU 16.68s WALL ( 706 calls) g_psi : 0.26s CPU 0.25s WALL ( 514 calls) cdiaghg : 29.73s CPU 30.92s WALL ( 682 calls) cegterg:over : 14.20s CPU 14.13s WALL ( 514 calls) cegterg:upda : 5.35s CPU 5.48s WALL ( 514 calls) cegterg:last : 2.68s CPU 2.74s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 68.96s CPU 69.38s WALL ( 706 calls) h_psi:vnl : 34.28s CPU 34.85s WALL ( 706 calls) add_vuspsi : 14.54s CPU 14.94s WALL ( 706 calls) General routines calbec : 26.75s CPU 26.83s WALL ( 886 calls) fft : 1.01s CPU 2.09s WALL ( 459 calls) ffts : 0.08s CPU 0.09s WALL ( 120 calls) fftw : 78.37s CPU 78.52s WALL ( 196632 calls) interpolate : 0.21s CPU 0.22s WALL ( 120 calls) Parallel routines fft_scatter : 50.20s CPU 49.99s WALL ( 197211 calls) PWSCF : 4m14.27s CPU 4m55.61s WALL This run was terminated on: 18:42:28 22Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=