Program PWSCF v.5.1.1 starts on 14Dec2015 at 3:57:11 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 3160 2661 384 Max 51 45 13 3165 2677 391 Sum 2405 2147 589 151799 128063 18535 bravais-lattice index = 14 lattice parameter (alat) = 7.7479 a.u. unit-cell volume = 2387.9730 (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)= 7.747877 celldm(2)= 2.078049 celldm(3)= 2.470732 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 2.078049 0.000000 ) a(3) = ( 0.000000 0.000000 2.470732 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.481221 -0.000000 ) b(3) = ( 0.000000 0.000000 0.404738 ) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 1.0390244 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2353659 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0390244 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2353659 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 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 0.1349128), wk = 0.0444444 k( 3) = ( 0.0000000 0.1604069 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1604069 0.1349128), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1349128), wk = 0.0888889 k( 7) = ( 0.2000000 0.1604069 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1604069 0.1349128), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1349128), wk = 0.0888889 k( 11) = ( 0.4000000 0.1604069 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1604069 0.1349128), 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: 151799 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 128063 G-vectors FFT dimensions: ( 40, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 676, 86) NL pseudopotentials 1.73 Mb ( 338, 336) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3164) G-vector shells 0.01 Mb ( 1607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 676, 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 45.3 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.07E-04, avg # of iterations = 1.3 total cpu time spent up to now is 73.8 secs total energy = -255.48985599 Ry Harris-Foulkes estimate = -255.74420807 Ry estimated scf accuracy < 0.62791053 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 2.1 total cpu time spent up to now is 88.7 secs total energy = -255.59064012 Ry Harris-Foulkes estimate = -255.59694241 Ry estimated scf accuracy < 0.04085142 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-05, avg # of iterations = 2.1 total cpu time spent up to now is 102.6 secs total energy = -255.59345135 Ry Harris-Foulkes estimate = -255.59497081 Ry estimated scf accuracy < 0.01413598 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 2.5 total cpu time spent up to now is 115.0 secs total energy = -255.59459386 Ry Harris-Foulkes estimate = -255.59450846 Ry estimated scf accuracy < 0.00168044 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 7.8 total cpu time spent up to now is 142.2 secs total energy = -255.59481887 Ry Harris-Foulkes estimate = -255.59490101 Ry estimated scf accuracy < 0.00022070 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 157.5 secs total energy = -255.59484924 Ry Harris-Foulkes estimate = -255.59484836 Ry estimated scf accuracy < 0.00003188 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 2.2 total cpu time spent up to now is 171.5 secs total energy = -255.59485459 Ry Harris-Foulkes estimate = -255.59485409 Ry estimated scf accuracy < 0.00000348 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 188.5 secs total energy = -255.59485622 Ry Harris-Foulkes estimate = -255.59485565 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 203.3 secs total energy = -255.59485680 Ry Harris-Foulkes estimate = -255.59485645 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.6 total cpu time spent up to now is 219.5 secs total energy = -255.59485706 Ry Harris-Foulkes estimate = -255.59485692 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.4 total cpu time spent up to now is 235.5 secs total energy = -255.59485721 Ry Harris-Foulkes estimate = -255.59485715 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 251.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16007 PWs) bands (ev): -8.6761 -8.6761 -8.3418 -8.3418 -7.3076 -7.3076 -7.1057 -7.1057 -7.0689 -7.0689 -6.8534 -6.8534 -6.8450 -6.8450 -6.8076 -6.8076 -3.7970 -3.7970 -3.4530 -3.4530 -2.6463 -2.6463 -2.1093 -2.1093 0.8062 0.8062 0.9272 0.9272 1.5579 1.5579 1.6727 1.6727 1.7623 1.7623 1.9154 1.9154 2.0630 2.0630 2.1505 2.1505 2.9912 2.9912 3.1189 3.1189 3.1895 3.1895 3.2863 3.2863 3.4302 3.4302 3.4638 3.4638 3.5039 3.5039 3.7525 3.7525 3.8279 3.8279 3.9204 3.9204 4.1102 4.1102 4.1615 4.1615 4.2311 4.2311 4.4362 4.4362 4.5511 4.5511 4.6909 4.6909 6.5067 6.5067 6.9299 6.9299 7.1416 7.1416 7.3113 7.3113 7.3531 7.3531 7.5844 7.5844 7.8879 7.8879 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 0.1349 ( 15925 PWs) bands (ev): -8.6045 -8.6042 -8.4390 -8.4386 -7.3273 -7.3269 -7.1914 -7.1912 -6.9125 -6.9111 -6.8959 -6.8952 -6.8598 -6.8583 -6.7456 -6.7451 -3.7866 -3.7861 -3.6274 -3.6260 -2.4408 -2.4399 -2.1834 -2.1832 0.7595 0.7623 0.8403 0.8430 1.6305 1.6364 1.6965 1.7632 1.8364 1.9323 1.9856 2.0101 2.0776 2.1455 2.3093 2.3208 2.6616 2.6741 2.9428 3.0238 3.1536 3.1753 3.2001 3.2354 3.2569 3.3237 3.3797 3.4508 3.4955 3.5520 3.6140 3.6313 3.6985 3.7551 3.8601 3.8786 4.0857 4.1574 4.2838 4.3215 4.4069 4.4267 4.6415 4.6596 4.7830 4.7993 4.8283 4.8764 6.4464 6.5031 6.7101 6.7379 6.9612 6.9760 7.1873 7.1975 7.2499 7.3160 7.5149 7.5613 7.7326 7.7538 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 0.1604-0.0000 ( 15992 PWs) bands (ev): -8.5886 -8.5884 -8.4152 -8.4151 -7.2712 -7.2708 -7.2528 -7.2525 -7.1150 -7.1149 -7.0737 -7.0735 -6.6724 -6.6715 -6.6096 -6.6092 -3.7210 -3.7198 -3.5422 -3.5408 -2.4443 -2.4425 -2.1766 -2.1757 0.5931 0.5987 0.6226 0.6259 1.3825 1.3897 1.4969 1.5192 1.7621 1.7843 1.8852 1.8976 2.3324 2.3786 2.5708 2.5751 2.7209 2.7907 2.9189 3.0011 3.0605 3.1058 3.1910 3.2425 3.3126 3.3625 3.5131 3.5946 3.7250 3.7580 3.8235 3.8491 3.8525 3.8801 3.9719 3.9888 4.0954 4.1571 4.1938 4.2714 4.3949 4.4431 4.4590 4.4724 4.7629 4.7910 4.8663 4.9239 6.6101 6.6691 6.9151 6.9449 6.9932 7.0095 7.2533 7.2911 7.2942 7.3461 7.5940 7.6121 7.7585 7.7708 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 0.1604 0.1349 ( 15978 PWs) bands (ev): -8.5389 -8.5387 -8.4489 -8.4487 -7.4560 -7.4557 -7.3831 -7.3827 -6.9093 -6.9089 -6.8458 -6.8455 -6.7044 -6.7036 -6.6738 -6.6735 -3.7366 -3.7359 -3.6499 -3.6489 -2.3475 -2.3467 -2.2179 -2.2173 0.6164 0.6175 0.6971 0.7011 1.5857 1.6070 1.6681 1.7117 1.8140 1.8316 1.9107 1.9731 2.0794 2.1367 2.3651 2.3787 2.4151 2.4354 2.6150 2.6460 3.0933 3.1372 3.1599 3.1978 3.4130 3.4835 3.5514 3.6367 3.7376 3.7727 3.8038 3.8543 3.8959 3.9391 3.9809 4.0087 4.2119 4.3099 4.3705 4.4512 4.5896 4.6333 4.6576 4.6647 4.7574 4.8096 4.8675 4.9033 6.3792 6.4082 6.5218 6.6359 7.0264 7.0557 7.2203 7.2294 7.3219 7.3935 7.4076 7.4695 7.7039 7.7404 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 ( 15988 PWs) bands (ev): -8.4352 -8.4352 -8.1202 -8.1202 -7.1612 -7.1612 -7.0011 -7.0011 -6.9833 -6.9833 -6.8191 -6.8191 -6.7585 -6.7585 -6.7310 -6.7310 -3.8710 -3.8710 -3.6705 -3.6705 -2.7640 -2.7640 -2.3630 -2.3630 0.7453 0.7453 0.9071 0.9071 0.9541 0.9541 1.0748 1.0748 1.2475 1.2475 1.8170 1.8170 2.0265 2.0265 2.1167 2.1167 2.2619 2.2619 2.3879 2.3879 2.5073 2.5073 2.7265 2.7265 3.0671 3.0671 3.2080 3.2080 3.3597 3.3597 3.5390 3.5390 3.8514 3.8514 3.9915 3.9915 4.2248 4.2248 4.3508 4.3508 4.5167 4.5167 4.6505 4.6505 4.7257 4.7257 4.9925 4.9925 6.9796 6.9796 7.0494 7.0494 7.2876 7.2876 7.3863 7.3863 7.4532 7.4532 7.5293 7.5293 7.7904 7.7904 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 0.1349 ( 16002 PWs) bands (ev): -8.3677 -8.3674 -8.2119 -8.2114 -7.1768 -7.1762 -7.0733 -7.0730 -6.8485 -6.8467 -6.8372 -6.8361 -6.7991 -6.7976 -6.6768 -6.6757 -3.8604 -3.8599 -3.7654 -3.7640 -2.6265 -2.6261 -2.4317 -2.4310 0.6398 0.6447 0.6970 0.7280 1.0015 1.0300 1.1223 1.1437 1.3528 1.3567 1.5854 1.6017 1.9242 1.9277 2.0329 2.0737 2.4762 2.5219 2.5866 2.6695 2.7252 2.8330 2.8994 2.9903 3.1622 3.1915 3.3463 3.3533 3.3953 3.3974 3.4911 3.5452 3.7147 3.8228 3.8904 3.9124 4.0047 4.0827 4.1781 4.1811 4.3160 4.3212 4.5054 4.5161 4.5960 4.6333 4.7501 4.7526 6.8254 6.8312 7.0439 7.0998 7.2910 7.3137 7.4403 7.4830 7.8059 7.8120 7.9338 7.9371 8.0747 8.1009 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 0.1604-0.0000 ( 15991 PWs) bands (ev): -8.3520 -8.3518 -8.1884 -8.1882 -7.1639 -7.1631 -7.1321 -7.1313 -7.0031 -7.0026 -6.9500 -6.9499 -6.6325 -6.6313 -6.5897 -6.5892 -3.8193 -3.8180 -3.7141 -3.7127 -2.6275 -2.6250 -2.4297 -2.4281 0.6835 0.7128 0.7905 0.7926 0.9133 0.9293 1.0235 1.0336 1.2988 1.3419 1.5737 1.6260 1.7525 1.8437 1.9306 1.9716 2.2271 2.2540 2.4737 2.4973 2.6831 2.7078 2.8784 2.8856 3.1292 3.1422 3.2166 3.2612 3.5243 3.5686 3.6897 3.7118 3.9825 3.9894 4.0746 4.1057 4.1841 4.2009 4.2933 4.3443 4.4686 4.4785 4.6402 4.6474 4.6925 4.7248 4.9340 4.9785 6.5169 6.5514 6.8526 6.8711 7.1554 7.1851 7.3001 7.3409 7.7246 7.7333 7.8181 7.8490 8.0640 8.1012 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 0.1604 0.1349 ( 15988 PWs) bands (ev): -8.3055 -8.3053 -8.2206 -8.2204 -7.3115 -7.3108 -7.2369 -7.2361 -6.8361 -6.8337 -6.7746 -6.7722 -6.6711 -6.6686 -6.6349 -6.6322 -3.8194 -3.8188 -3.7620 -3.7612 -2.5728 -2.5715 -2.4750 -2.4740 0.6000 0.6542 0.6842 0.7384 0.8397 0.8555 0.9593 0.9769 1.4126 1.4473 1.6044 1.6251 1.9646 1.9824 2.2206 2.2879 2.3799 2.4553 2.5395 2.6470 2.6783 2.7280 2.8438 2.8979 2.9663 3.0436 3.1752 3.2438 3.4324 3.4744 3.5420 3.5919 3.8991 3.9336 4.0128 4.0677 4.1095 4.1596 4.2050 4.2358 4.4062 4.4460 4.4968 4.5346 4.6058 4.6671 4.7580 4.8271 6.8476 6.8817 7.0833 7.1309 7.3214 7.3502 7.4878 7.5287 7.6306 7.6749 7.8727 7.8946 7.9709 8.0007 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 ( 16004 PWs) bands (ev): -7.7959 -7.7959 -7.5567 -7.5567 -7.1156 -7.1156 -7.0451 -7.0451 -6.7870 -6.7870 -6.7422 -6.7422 -6.6501 -6.6501 -6.6442 -6.6442 -3.8494 -3.8494 -3.7852 -3.7852 -3.2981 -3.2981 -3.1434 -3.1434 0.2721 0.2721 0.3454 0.3454 0.4006 0.4006 0.4593 0.4593 1.1212 1.1212 1.4180 1.4180 1.5901 1.5901 1.9295 1.9295 2.2744 2.2744 2.4060 2.4060 2.5064 2.5064 2.6145 2.6145 2.8500 2.8500 3.1212 3.1212 3.1971 3.1971 3.3085 3.3085 3.4608 3.4608 3.6058 3.6058 3.8659 3.8659 3.9514 3.9514 4.2198 4.2198 4.3138 4.3138 4.4582 4.4582 4.4965 4.4965 7.0081 7.0081 7.3847 7.3847 7.6434 7.6434 7.7749 7.7749 7.8652 7.8652 8.0360 8.0360 8.1931 8.1931 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 0.1349 ( 16029 PWs) bands (ev): -7.7451 -7.7445 -7.6276 -7.6267 -7.0929 -7.0915 -7.0589 -7.0580 -6.7989 -6.7980 -6.7364 -6.7352 -6.6665 -6.6652 -6.6123 -6.6108 -3.8402 -3.8396 -3.8093 -3.8078 -3.2554 -3.2546 -3.1789 -3.1786 0.3131 0.3189 0.3472 0.3575 0.5281 0.5346 0.7010 0.7053 1.0691 1.0920 1.1276 1.1291 1.5155 1.5174 1.6810 1.7126 1.9727 2.0003 2.1194 2.1381 2.4982 2.5143 2.5899 2.6628 2.9884 3.0235 3.1665 3.1669 3.4100 3.4300 3.4777 3.4971 3.5960 3.6060 3.7090 3.7190 3.8285 3.8766 3.9592 3.9761 4.1939 4.2064 4.2546 4.2666 4.6870 4.6999 4.8214 4.8292 6.9424 6.9450 7.1919 7.1926 7.3077 7.3144 7.4295 7.4443 7.5911 7.5935 7.7683 7.7846 8.0960 8.1258 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 0.1604-0.0000 ( 16038 PWs) bands (ev): -7.7308 -7.7305 -7.6064 -7.6061 -7.1181 -7.1169 -7.0970 -7.0963 -6.7739 -6.7733 -6.7326 -6.7326 -6.6522 -6.6512 -6.6398 -6.6396 -3.8300 -3.8277 -3.7981 -3.7965 -3.2627 -3.2596 -3.1857 -3.1834 0.2879 0.3019 0.3724 0.3832 0.4315 0.4432 0.5073 0.5074 1.3500 1.3537 1.4603 1.4963 1.6525 1.6900 1.8064 1.8205 2.0412 2.0514 2.1373 2.1717 2.4051 2.4615 2.5446 2.5743 2.9484 2.9958 3.0933 3.0965 3.2568 3.2709 3.3160 3.3733 3.5081 3.5099 3.6827 3.7654 3.8228 3.8288 3.9492 3.9962 4.0672 4.1280 4.1579 4.2228 4.3036 4.3184 4.3516 4.3578 7.0893 7.1053 7.2674 7.2850 7.6230 7.6283 7.8400 7.8433 7.9128 7.9263 8.0388 8.0579 8.1173 8.1279 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 0.1604 0.1349 ( 16021 PWs) bands (ev): -7.6984 -7.6979 -7.6318 -7.6313 -7.1649 -7.1637 -7.0692 -7.0676 -6.8111 -6.8098 -6.6909 -6.6887 -6.6642 -6.6626 -6.6242 -6.6223 -3.8195 -3.8179 -3.7918 -3.7901 -3.2510 -3.2493 -3.2114 -3.2100 0.3061 0.3135 0.3510 0.3621 0.5104 0.5461 0.6250 0.6630 1.1615 1.2111 1.3315 1.3411 1.5747 1.5973 1.7121 1.7484 1.9956 2.0537 2.2395 2.2911 2.4202 2.4685 2.5931 2.6376 2.8448 2.9225 3.0614 3.0954 3.1560 3.2166 3.2701 3.3396 3.4975 3.5633 3.6450 3.6888 3.7507 3.8306 3.9376 3.9742 4.1605 4.2019 4.3737 4.4221 4.4575 4.5088 4.6624 4.7259 7.0177 7.0866 7.1092 7.1626 7.4904 7.5177 7.6536 7.6927 7.8626 7.8848 7.9918 8.0239 8.1210 8.1745 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 5.5760 ev ! total energy = -255.59485727 Ry Harris-Foulkes estimate = -255.59485723 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.24382797 Ry hartree contribution = 23.62362193 Ry xc contribution = -86.95767786 Ry ewald contribution = -208.50462930 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file SbSI.save init_run : 9.60s CPU 20.88s WALL ( 1 calls) electrons : 198.67s CPU 206.17s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 5.45s WALL ( 1 calls) potinit : 0.29s CPU 1.91s WALL ( 1 calls) Called by electrons: c_bands : 163.03s CPU 166.95s WALL ( 13 calls) sum_band : 24.61s CPU 25.01s WALL ( 13 calls) v_of_rho : 0.30s CPU 1.10s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.28s CPU 0.71s WALL ( 13 calls) newd : 10.71s CPU 10.92s WALL ( 13 calls) mix_rho : 0.36s CPU 1.75s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.66s WALL ( 324 calls) cegterg : 152.20s CPU 155.86s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.14s WALL ( 156 calls) addusdens : 3.94s CPU 4.06s WALL ( 13 calls) Called by *egterg: h_psi : 88.49s CPU 89.98s WALL ( 583 calls) s_psi : 14.35s CPU 14.40s WALL ( 583 calls) g_psi : 0.21s CPU 0.21s WALL ( 415 calls) cdiaghg : 25.66s CPU 26.46s WALL ( 559 calls) cegterg:over : 11.63s CPU 11.60s WALL ( 415 calls) cegterg:upda : 4.42s CPU 4.55s WALL ( 415 calls) cegterg:last : 2.36s CPU 2.38s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 58.95s CPU 59.44s WALL ( 583 calls) h_psi:vnl : 29.20s CPU 30.18s WALL ( 583 calls) add_vuspsi : 12.62s CPU 12.98s WALL ( 583 calls) General routines calbec : 22.60s CPU 23.14s WALL ( 739 calls) fft : 1.08s CPU 2.52s WALL ( 397 calls) ffts : 0.08s CPU 0.10s WALL ( 104 calls) fftw : 66.74s CPU 67.32s WALL ( 168332 calls) interpolate : 0.17s CPU 0.20s WALL ( 104 calls) Parallel routines fft_scatter : 42.70s CPU 43.01s WALL ( 168833 calls) PWSCF : 3m37.30s CPU 4m21.58s WALL This run was terminated on: 4: 1:32 14Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=