Program PWSCF v.5.1.1 starts on 12Dec2015 at 23:44:21 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 68.9 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 = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 1.8 total cpu time spent up to now is 99.5 secs total energy = -255.52269028 Ry Harris-Foulkes estimate = -255.74603569 Ry estimated scf accuracy < 0.56247670 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 2.4 total cpu time spent up to now is 114.0 secs total energy = -255.59955798 Ry Harris-Foulkes estimate = -255.60715753 Ry estimated scf accuracy < 0.04345775 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-05, avg # of iterations = 2.2 total cpu time spent up to now is 128.9 secs total energy = -255.60377703 Ry Harris-Foulkes estimate = -255.60505857 Ry estimated scf accuracy < 0.01330301 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 5.2 total cpu time spent up to now is 143.9 secs total energy = -255.60481856 Ry Harris-Foulkes estimate = -255.60473409 Ry estimated scf accuracy < 0.00150379 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 8.3 total cpu time spent up to now is 170.1 secs total energy = -255.60500972 Ry Harris-Foulkes estimate = -255.60507302 Ry estimated scf accuracy < 0.00019423 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 183.9 secs total energy = -255.60503195 Ry Harris-Foulkes estimate = -255.60503298 Ry estimated scf accuracy < 0.00003143 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 2.2 total cpu time spent up to now is 198.6 secs total energy = -255.60503807 Ry Harris-Foulkes estimate = -255.60503668 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 3.1 total cpu time spent up to now is 216.8 secs total energy = -255.60504039 Ry Harris-Foulkes estimate = -255.60503934 Ry estimated scf accuracy < 0.00000089 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.2 total cpu time spent up to now is 233.2 secs total energy = -255.60504145 Ry Harris-Foulkes estimate = -255.60504092 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 249.1 secs total energy = -255.60504204 Ry Harris-Foulkes estimate = -255.60504162 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 3.0 total cpu time spent up to now is 268.2 secs total energy = -255.60504247 Ry Harris-Foulkes estimate = -255.60504237 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 284.2 secs total energy = -255.60504255 Ry Harris-Foulkes estimate = -255.60504256 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 303.7 secs total energy = -255.60504277 Ry Harris-Foulkes estimate = -255.60504277 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.8 total cpu time spent up to now is 322.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16007 PWs) bands (ev): -9.0148 -9.0148 -8.7905 -8.7905 -7.3431 -7.3431 -7.1567 -7.1567 -7.0914 -7.0914 -6.9519 -6.9519 -6.9128 -6.9128 -6.9030 -6.9030 -3.9822 -3.9822 -3.6498 -3.6498 -2.3937 -2.3937 -1.9039 -1.9039 0.6714 0.6714 0.7160 0.7160 1.3029 1.3029 1.4279 1.4279 1.6670 1.6670 1.7712 1.7712 1.9290 1.9290 2.1247 2.1247 2.8469 2.8469 3.0006 3.0006 3.1481 3.1481 3.2716 3.2716 3.3873 3.3873 3.4519 3.4519 3.5093 3.5093 3.7350 3.7350 3.7928 3.7928 3.8946 3.8946 4.0597 4.0597 4.1216 4.1216 4.1612 4.1612 4.3756 4.3756 4.6001 4.6001 4.6287 4.6287 6.5847 6.5847 6.9101 6.9101 7.1590 7.1590 7.3418 7.3418 7.4408 7.4408 7.6159 7.6159 7.9487 7.9487 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): -8.9623 -8.9621 -8.8501 -8.8498 -7.3745 -7.3741 -7.2679 -7.2677 -6.9908 -6.9892 -6.9794 -6.9780 -6.9097 -6.9082 -6.7945 -6.7934 -3.9696 -3.9690 -3.8094 -3.8079 -2.2087 -2.2072 -1.9665 -1.9665 0.5998 0.6067 0.6464 0.6539 1.3565 1.3595 1.4289 1.4567 1.7669 1.7950 1.8848 1.9166 1.9967 2.0204 2.2678 2.2698 2.4654 2.5186 2.8432 2.9271 3.1223 3.1318 3.1435 3.1715 3.2804 3.3340 3.3359 3.4031 3.5127 3.5227 3.5895 3.6094 3.7221 3.7347 3.8375 3.8417 4.0701 4.1826 4.2362 4.3009 4.4091 4.4525 4.5355 4.5820 4.7049 4.7399 4.8032 4.8442 6.4504 6.4942 6.6650 6.7576 6.9812 7.0791 7.1705 7.2795 7.2993 7.3689 7.4446 7.6322 7.8248 7.8983 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): -8.9534 -8.9532 -8.8389 -8.8387 -7.3060 -7.3059 -7.3043 -7.3038 -7.1630 -7.1628 -7.1032 -7.1031 -6.7633 -6.7624 -6.7274 -6.7272 -3.8985 -3.8974 -3.7285 -3.7272 -2.2133 -2.2114 -1.9665 -1.9656 0.4450 0.4547 0.4852 0.4881 1.3095 1.3220 1.3347 1.3653 1.5094 1.5693 1.5842 1.5957 2.2737 2.3012 2.4804 2.4834 2.6401 2.6788 2.8603 2.9427 2.9729 3.0413 3.1243 3.1699 3.2952 3.3403 3.4369 3.4984 3.6913 3.7344 3.7709 3.7745 3.7929 3.8891 3.9084 3.9912 4.0739 4.1407 4.1518 4.2575 4.3469 4.3733 4.3966 4.4576 4.6906 4.7229 4.8362 4.8949 6.6390 6.7521 6.8729 6.9427 7.0657 7.0906 7.2623 7.2970 7.3448 7.4485 7.6111 7.6177 7.7837 7.8159 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): -8.9206 -8.9204 -8.8623 -8.8621 -7.4707 -7.4705 -7.4209 -7.4205 -6.9659 -6.9657 -6.9146 -6.9136 -6.7912 -6.7901 -6.7722 -6.7715 -3.9163 -3.9157 -3.8326 -3.8315 -2.1191 -2.1179 -1.9977 -1.9970 0.4677 0.4702 0.5391 0.5441 1.3812 1.3967 1.4247 1.4366 1.6231 1.6500 1.7756 1.8061 2.0402 2.0660 2.2630 2.2812 2.3891 2.4218 2.5311 2.6235 3.0142 3.0536 3.1087 3.1424 3.3883 3.4667 3.5070 3.5859 3.6786 3.7025 3.7407 3.7879 3.8648 3.9044 3.9178 3.9652 4.1825 4.2882 4.3004 4.3791 4.5527 4.5901 4.6178 4.6244 4.6905 4.7581 4.8278 4.8766 6.4245 6.4718 6.5247 6.6568 7.0003 7.1339 7.2171 7.2753 7.3277 7.3751 7.4787 7.5452 7.7724 7.8080 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): -8.7693 -8.7693 -8.5583 -8.5583 -7.2188 -7.2188 -7.1247 -7.1247 -6.9708 -6.9708 -6.9368 -6.9368 -6.8254 -6.8254 -6.8055 -6.8055 -4.0550 -4.0550 -3.8467 -3.8467 -2.5579 -2.5579 -2.2153 -2.2153 0.5540 0.5540 0.6471 0.6471 0.7246 0.7246 0.8812 0.8812 1.1951 1.1951 1.6909 1.6909 1.9604 1.9604 2.0575 2.0575 2.1904 2.1904 2.3020 2.3020 2.5387 2.5387 2.6412 2.6412 3.0557 3.0557 3.2099 3.2099 3.3914 3.3914 3.5534 3.5534 3.8538 3.8538 3.9669 3.9669 4.1969 4.1969 4.3343 4.3343 4.4552 4.4552 4.5851 4.5851 4.6746 4.6746 4.9353 4.9353 7.0294 7.0294 7.0682 7.0682 7.3010 7.3010 7.3485 7.3485 7.5792 7.5792 7.6583 7.6583 8.0145 8.0145 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): -8.7199 -8.7196 -8.6144 -8.6140 -7.2407 -7.2402 -7.1737 -7.1737 -6.9608 -6.9602 -6.9394 -6.9381 -6.8181 -6.8179 -6.7200 -6.7187 -4.0385 -4.0380 -3.9366 -3.9351 -2.4413 -2.4407 -2.2727 -2.2721 0.4184 0.4322 0.4817 0.5186 0.7695 0.8047 0.9227 0.9384 1.2769 1.2801 1.4860 1.5052 1.8805 1.8823 1.9834 2.0508 2.4148 2.4478 2.5377 2.6040 2.7373 2.7652 2.8236 2.9613 3.1578 3.1807 3.2800 3.3360 3.3813 3.3933 3.4711 3.5347 3.6469 3.7719 3.8151 3.8651 3.9579 4.0513 4.1561 4.1573 4.3273 4.3293 4.4752 4.4879 4.5721 4.6038 4.7084 4.7127 6.9711 7.0019 7.1403 7.2021 7.2684 7.2983 7.4079 7.4810 7.8582 7.8766 8.0806 8.0980 8.1821 8.1942 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): -8.7111 -8.7109 -8.6033 -8.6032 -7.2297 -7.2285 -7.2201 -7.2201 -7.0385 -7.0381 -6.9747 -6.9745 -6.7278 -6.7263 -6.7093 -6.7093 -3.9932 -3.9920 -3.8863 -3.8851 -2.4459 -2.4431 -2.2759 -2.2739 0.4953 0.5485 0.6046 0.6055 0.6550 0.6894 0.7988 0.8103 1.2330 1.2752 1.4652 1.5216 1.7231 1.8026 1.8913 1.9484 2.2044 2.2676 2.4137 2.4548 2.6116 2.6703 2.8346 2.8384 3.0294 3.0620 3.2252 3.2811 3.4517 3.4873 3.6327 3.6604 3.9239 3.9539 4.0683 4.0780 4.1409 4.1770 4.2660 4.3202 4.4337 4.4445 4.5809 4.6017 4.6902 4.7189 4.9119 4.9454 6.6249 6.6673 6.8978 6.9246 7.1542 7.1938 7.2871 7.3364 7.8512 7.8611 7.9026 7.9388 8.2208 8.2401 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): -8.6805 -8.6803 -8.6256 -8.6255 -7.3560 -7.3550 -7.2804 -7.2792 -6.9340 -6.9323 -6.8444 -6.8406 -6.7507 -6.7491 -6.7204 -6.7179 -3.9973 -3.9965 -3.9341 -3.9331 -2.3955 -2.3938 -2.3105 -2.3091 0.3985 0.4597 0.4823 0.5242 0.6289 0.6902 0.7604 0.7950 1.3251 1.3618 1.5017 1.5267 1.9019 1.9565 2.1329 2.2217 2.3325 2.4006 2.4653 2.5834 2.6352 2.6858 2.8284 2.8638 2.9537 3.0224 3.1340 3.2474 3.4004 3.4631 3.5167 3.5701 3.8408 3.8776 3.9632 4.0162 4.0604 4.0993 4.1716 4.1874 4.3702 4.4226 4.4572 4.4801 4.5793 4.6458 4.7252 4.7884 6.9449 7.0058 7.1097 7.1838 7.3301 7.3648 7.5845 7.6097 7.6792 7.7405 8.0180 8.0454 8.0926 8.1406 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): -8.1099 -8.1099 -7.9495 -7.9495 -7.3652 -7.3652 -7.3128 -7.3128 -6.8175 -6.8175 -6.7371 -6.7371 -6.7067 -6.7067 -6.6691 -6.6691 -3.9498 -3.9498 -3.8727 -3.8727 -3.2422 -3.2422 -3.1209 -3.1209 0.0896 0.0896 0.2120 0.2120 0.2425 0.2425 0.3245 0.3245 1.0938 1.0938 1.3868 1.3868 1.5230 1.5230 1.7330 1.7330 2.1424 2.1424 2.3252 2.3252 2.5068 2.5068 2.5959 2.5959 2.8209 2.8209 3.0782 3.0782 3.2131 3.2131 3.3398 3.3398 3.4182 3.4182 3.6005 3.6005 3.8639 3.8639 3.9616 3.9616 4.2068 4.2068 4.2871 4.2871 4.4220 4.4220 4.4438 4.4438 7.0847 7.0847 7.5860 7.5860 7.8589 7.8589 7.9999 7.9999 8.1275 8.1275 8.2228 8.2228 8.3164 8.3165 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): -8.0727 -8.0722 -7.9927 -7.9922 -7.3517 -7.3508 -7.3251 -7.3246 -6.8269 -6.8262 -6.7763 -6.7754 -6.6809 -6.6801 -6.6424 -6.6413 -3.9351 -3.9344 -3.8973 -3.8957 -3.2099 -3.2088 -3.1495 -3.1489 0.1430 0.1475 0.1597 0.1699 0.3961 0.4009 0.5263 0.5311 0.9912 1.0195 1.0692 1.0758 1.4781 1.4813 1.5902 1.6605 1.9116 1.9496 2.0587 2.0923 2.4933 2.4955 2.5567 2.6667 2.9582 3.0218 3.1059 3.1327 3.3553 3.3931 3.4599 3.4911 3.5464 3.5949 3.6834 3.6857 3.7619 3.8520 3.9480 3.9526 4.1635 4.1862 4.2434 4.2573 4.6555 4.6636 4.7819 4.7900 7.0435 7.0613 7.3405 7.3492 7.4594 7.4602 7.6101 7.6127 7.7455 7.8220 8.0045 8.0089 8.3450 8.3702 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): -8.0649 -8.0647 -7.9831 -7.9830 -7.3629 -7.3622 -7.3393 -7.3392 -6.7931 -6.7928 -6.7457 -6.7455 -6.7028 -6.7027 -6.6896 -6.6894 -3.9233 -3.9211 -3.8853 -3.8837 -3.2182 -3.2148 -3.1576 -3.1548 0.1059 0.1201 0.1852 0.1959 0.3084 0.3190 0.3708 0.3742 1.2541 1.2590 1.3388 1.3794 1.5896 1.6106 1.7067 1.7407 2.0132 2.0454 2.0769 2.1245 2.4165 2.4681 2.5538 2.5816 2.9440 2.9773 3.0896 3.0896 3.1462 3.1999 3.2804 3.3408 3.4885 3.5073 3.6640 3.7410 3.8168 3.8197 3.9270 3.9821 4.0588 4.1315 4.1488 4.2126 4.2777 4.2881 4.3270 4.3462 7.1915 7.2104 7.5091 7.5392 7.8013 7.8769 7.9657 7.9691 8.0461 8.0529 8.1821 8.2163 8.3047 8.3433 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): -8.0435 -8.0431 -8.0005 -8.0002 -7.3855 -7.3847 -7.3227 -7.3218 -6.8404 -6.8392 -6.7514 -6.7500 -6.6819 -6.6811 -6.6583 -6.6570 -3.9124 -3.9112 -3.8838 -3.8826 -3.2099 -3.2073 -3.1750 -3.1727 0.1214 0.1285 0.1755 0.1831 0.3535 0.3848 0.4920 0.5241 1.0670 1.1131 1.2425 1.2681 1.5247 1.5703 1.6406 1.6938 1.9349 1.9921 2.1443 2.2012 2.3871 2.4313 2.5403 2.6021 2.8506 2.9293 3.0916 3.1048 3.1777 3.2261 3.2833 3.3597 3.4926 3.5504 3.6289 3.6790 3.7249 3.7935 3.9132 3.9373 4.1372 4.1812 4.3460 4.3912 4.4284 4.4880 4.6242 4.6996 7.0796 7.1283 7.2326 7.2709 7.6368 7.6462 7.7718 7.8051 8.0348 8.0705 8.2036 8.2862 8.3673 8.4259 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 5.7195 ev ! total energy = -255.60504278 Ry Harris-Foulkes estimate = -255.60504278 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 11.95499416 Ry hartree contribution = 25.69424665 Ry xc contribution = -87.18067319 Ry ewald contribution = -206.07361040 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SbSI.save init_run : 7.36s CPU 28.07s WALL ( 1 calls) electrons : 247.48s CPU 253.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 5.79s WALL ( 1 calls) potinit : 0.52s CPU 2.89s WALL ( 1 calls) Called by electrons: c_bands : 205.98s CPU 209.11s WALL ( 15 calls) sum_band : 29.32s CPU 30.32s WALL ( 15 calls) v_of_rho : 0.50s CPU 1.68s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.48s CPU 0.96s WALL ( 15 calls) newd : 11.86s CPU 12.31s WALL ( 15 calls) mix_rho : 0.51s CPU 1.67s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.75s WALL ( 372 calls) cegterg : 192.84s CPU 195.39s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.37s CPU 2.45s WALL ( 180 calls) addusdens : 4.37s CPU 4.46s WALL ( 15 calls) Called by *egterg: h_psi : 107.46s CPU 108.88s WALL ( 735 calls) s_psi : 17.08s CPU 17.15s WALL ( 735 calls) g_psi : 0.26s CPU 0.26s WALL ( 543 calls) cdiaghg : 32.83s CPU 33.03s WALL ( 711 calls) cegterg:over : 17.98s CPU 17.86s WALL ( 543 calls) cegterg:upda : 5.64s CPU 5.79s WALL ( 543 calls) cegterg:last : 2.79s CPU 2.84s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 69.87s CPU 70.27s WALL ( 735 calls) h_psi:vnl : 37.19s CPU 38.17s WALL ( 735 calls) add_vuspsi : 15.03s CPU 15.38s WALL ( 735 calls) General routines calbec : 30.11s CPU 30.49s WALL ( 915 calls) fft : 0.86s CPU 2.64s WALL ( 459 calls) ffts : 0.10s CPU 0.10s WALL ( 120 calls) fftw : 78.81s CPU 79.24s WALL ( 199688 calls) interpolate : 0.24s CPU 0.24s WALL ( 120 calls) Parallel routines fft_scatter : 49.90s CPU 49.90s WALL ( 200267 calls) PWSCF : 4m24.61s CPU 5m34.97s WALL This run was terminated on: 23:49:52 12Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=