Program PWSCF v.5.1.1 starts on 13Dec2015 at 23:10:15 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 3170 2662 384 Max 52 45 13 3175 2685 391 Sum 2421 2155 589 152199 128347 18571 bravais-lattice index = 14 lattice parameter (alat) = 7.7687 a.u. unit-cell volume = 2393.8041 (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)= 7.768664 celldm(2)= 2.073218 celldm(3)= 2.462661 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 2.073218 0.000000 ) a(3) = ( 0.000000 0.000000 2.462661 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.482342 -0.000000 ) b(3) = ( 0.000000 0.000000 0.406065 ) 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 ) ( -1.0366091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2313306 ) 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 ) ( 1.0366091 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2313306 ) 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 0.1353549), wk = 0.0444444 k( 3) = ( 0.0000000 0.1607806 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1607806 0.1353549), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1353549), wk = 0.0888889 k( 7) = ( 0.2000000 0.1607806 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1607806 0.1353549), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1353549), wk = 0.0888889 k( 11) = ( 0.4000000 0.1607806 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1607806 0.1353549), 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: 152199 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 128347 G-vectors FFT dimensions: ( 40, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 678, 86) NL pseudopotentials 1.74 Mb ( 339, 336) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3175) G-vector shells 0.01 Mb ( 1609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 678, 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 59.7 secs per-process dynamical memory: 55.0 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 = 8.14E-04, avg # of iterations = 1.8 total cpu time spent up to now is 89.5 secs total energy = -255.52555946 Ry Harris-Foulkes estimate = -255.75004575 Ry estimated scf accuracy < 0.56488869 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 2.4 total cpu time spent up to now is 103.4 secs total energy = -255.60308446 Ry Harris-Foulkes estimate = -255.61064272 Ry estimated scf accuracy < 0.04304990 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.98E-05, avg # of iterations = 2.5 total cpu time spent up to now is 118.1 secs total energy = -255.60753730 Ry Harris-Foulkes estimate = -255.60866384 Ry estimated scf accuracy < 0.01297529 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 4.2 total cpu time spent up to now is 132.1 secs total energy = -255.60853865 Ry Harris-Foulkes estimate = -255.60843427 Ry estimated scf accuracy < 0.00155728 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 7.5 total cpu time spent up to now is 155.4 secs total energy = -255.60872318 Ry Harris-Foulkes estimate = -255.60878841 Ry estimated scf accuracy < 0.00019114 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 169.0 secs total energy = -255.60874810 Ry Harris-Foulkes estimate = -255.60874852 Ry estimated scf accuracy < 0.00002932 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 183.2 secs total energy = -255.60875392 Ry Harris-Foulkes estimate = -255.60875260 Ry estimated scf accuracy < 0.00000413 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 3.2 total cpu time spent up to now is 201.2 secs total energy = -255.60875613 Ry Harris-Foulkes estimate = -255.60875618 Ry estimated scf accuracy < 0.00000193 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 215.8 secs total energy = -255.60875759 Ry Harris-Foulkes estimate = -255.60875646 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 231.3 secs total energy = -255.60875844 Ry Harris-Foulkes estimate = -255.60875796 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 248.9 secs total energy = -255.60875935 Ry Harris-Foulkes estimate = -255.60875932 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 264.7 secs total energy = -255.60875939 Ry Harris-Foulkes estimate = -255.60875939 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 282.3 secs total energy = -255.60875956 Ry Harris-Foulkes estimate = -255.60875956 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 2.8 total cpu time spent up to now is 298.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16007 PWs) bands (ev): -9.0616 -9.0616 -8.8561 -8.8561 -7.3062 -7.3062 -7.1649 -7.1649 -7.0696 -7.0696 -6.9780 -6.9780 -6.9125 -6.9125 -6.8827 -6.8827 -4.0232 -4.0232 -3.6939 -3.6939 -2.3666 -2.3666 -1.8902 -1.8902 0.6613 0.6613 0.6875 0.6875 1.1534 1.1534 1.3598 1.3598 1.7181 1.7181 1.8190 1.8190 1.8267 1.8267 2.1198 2.1198 2.8238 2.8238 2.9988 2.9988 3.1235 3.1235 3.1703 3.1703 3.3928 3.3928 3.4230 3.4230 3.4486 3.4486 3.7540 3.7540 3.7786 3.7786 3.8505 3.8505 4.0308 4.0308 4.0445 4.0445 4.2070 4.2070 4.3791 4.3791 4.4640 4.4640 4.5892 4.5892 6.4798 6.4798 6.7961 6.7961 7.1325 7.1325 7.2241 7.2241 7.2731 7.2731 7.5305 7.5305 7.9342 7.9342 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 0.1354 ( 15979 PWs) bands (ev): -9.0128 -9.0128 -8.9099 -8.9099 -7.3444 -7.3444 -7.2529 -7.2529 -7.0057 -7.0054 -6.9989 -6.9988 -6.8921 -6.8920 -6.7769 -6.7767 -4.0075 -4.0074 -3.8477 -3.8474 -2.1875 -2.1873 -1.9521 -1.9521 0.5924 0.5938 0.6271 0.6287 1.2048 1.2052 1.3099 1.3132 1.8123 1.8160 1.9416 1.9477 1.9945 1.9999 2.2391 2.2397 2.5300 2.5486 2.8928 2.9193 3.0114 3.0182 3.0543 3.0716 3.2604 3.2663 3.3570 3.3661 3.4899 3.4922 3.5724 3.5732 3.7140 3.7151 3.8352 3.8364 4.0853 4.1082 4.2267 4.2390 4.3883 4.3967 4.4905 4.4985 4.7154 4.7229 4.7951 4.8046 6.3445 6.3516 6.5744 6.5917 6.9489 6.9750 7.1095 7.1357 7.1993 7.2198 7.4100 7.4500 7.8137 7.8284 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 0.1608-0.0000 ( 16040 PWs) bands (ev): -9.0045 -9.0045 -8.8997 -8.8997 -7.3042 -7.3041 -7.2864 -7.2864 -7.1552 -7.1551 -7.0734 -7.0734 -6.7641 -6.7640 -6.7380 -6.7380 -3.9389 -3.9387 -3.7705 -3.7703 -2.1916 -2.1913 -1.9519 -1.9518 0.4317 0.4337 0.4660 0.4664 1.1940 1.1942 1.2823 1.2846 1.5103 1.5183 1.6024 1.6047 2.2913 2.2966 2.4997 2.5000 2.6619 2.6728 2.8903 2.9025 2.9353 2.9358 3.1555 3.1702 3.2412 3.2502 3.3354 3.3511 3.6741 3.6842 3.7560 3.7623 3.8136 3.8319 3.9132 3.9356 4.0727 4.0883 4.1445 4.1671 4.3291 4.3330 4.4029 4.4163 4.6147 4.6202 4.8299 4.8411 6.5836 6.6057 6.8267 6.8381 6.9612 6.9641 7.1712 7.1769 7.2935 7.3132 7.5082 7.5092 7.7537 7.7587 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 0.1608 0.1354 ( 16026 PWs) bands (ev): -8.9746 -8.9746 -8.9214 -8.9214 -7.4492 -7.4491 -7.4050 -7.4049 -6.9627 -6.9627 -6.9123 -6.9121 -6.7923 -6.7921 -6.7669 -6.7668 -3.9540 -3.9539 -3.8706 -3.8704 -2.1020 -2.1018 -1.9840 -1.9838 0.4502 0.4509 0.5175 0.5185 1.2393 1.2409 1.2922 1.2949 1.6657 1.6701 1.8273 1.8309 2.0710 2.0759 2.3051 2.3134 2.4100 2.4176 2.5862 2.6093 2.9552 2.9653 2.9933 3.0136 3.3933 3.4092 3.4881 3.5023 3.6499 3.6567 3.7194 3.7299 3.8634 3.8740 3.8898 3.9003 4.1923 4.2132 4.3238 4.3415 4.5260 4.5314 4.5870 4.5895 4.6977 4.7113 4.8157 4.8261 6.3175 6.3283 6.4504 6.4761 6.9776 7.0134 7.1609 7.1914 7.2432 7.2631 7.3279 7.3455 7.7602 7.7689 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 ( 16024 PWs) bands (ev): -8.8136 -8.8136 -8.6207 -8.6207 -7.1854 -7.1854 -7.1378 -7.1378 -6.9574 -6.9574 -6.9486 -6.9486 -6.8226 -6.8226 -6.7795 -6.7795 -4.1151 -4.1151 -3.9154 -3.9154 -2.5493 -2.5493 -2.2309 -2.2309 0.4945 0.4945 0.5663 0.5663 0.6291 0.6291 0.8679 0.8679 1.2048 1.2048 1.7543 1.7543 1.9118 1.9118 2.0698 2.0698 2.1553 2.1553 2.2479 2.2479 2.5465 2.5465 2.5813 2.5813 3.0221 3.0221 3.2279 3.2279 3.3432 3.3432 3.5696 3.5696 3.8937 3.8937 3.9149 3.9149 4.1705 4.1705 4.3350 4.3350 4.4190 4.4190 4.5397 4.5397 4.6462 4.6462 4.9089 4.9089 6.9220 6.9220 6.9770 6.9770 7.2462 7.2462 7.2651 7.2651 7.5509 7.5509 7.6193 7.6193 7.9221 7.9224 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 0.1354 ( 16039 PWs) bands (ev): -8.7679 -8.7678 -8.6713 -8.6712 -7.2141 -7.2140 -7.1694 -7.1694 -6.9764 -6.9763 -6.9419 -6.9416 -6.7994 -6.7994 -6.7016 -6.7013 -4.0967 -4.0966 -3.9981 -3.9978 -2.4431 -2.4430 -2.2861 -2.2860 0.3583 0.3612 0.4262 0.4322 0.7260 0.7318 0.8913 0.8935 1.2797 1.2803 1.5070 1.5105 1.8367 1.8375 1.9642 1.9760 2.4745 2.4831 2.5997 2.6056 2.6865 2.6905 2.8560 2.8859 3.1482 3.1530 3.2827 3.2939 3.3909 3.3956 3.4556 3.4698 3.6810 3.7081 3.8024 3.8104 3.9871 4.0079 4.1331 4.1351 4.2971 4.2984 4.4499 4.4511 4.5468 4.5526 4.6801 4.6814 6.9506 6.9591 7.0781 7.0879 7.1782 7.1883 7.3687 7.3829 7.8392 7.8446 7.9996 8.0006 8.0964 8.1048 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 0.1608-0.0000 ( 16037 PWs) bands (ev): -8.7597 -8.7596 -8.6613 -8.6613 -7.2320 -7.2318 -7.2109 -7.2109 -7.0218 -7.0218 -6.9470 -6.9469 -6.7223 -6.7220 -6.7144 -6.7143 -4.0538 -4.0536 -3.9514 -3.9512 -2.4453 -2.4448 -2.2876 -2.2872 0.4646 0.4752 0.5314 0.5357 0.5723 0.5843 0.7586 0.7606 1.2887 1.2961 1.5419 1.5554 1.7239 1.7393 1.8882 1.9000 2.1975 2.2085 2.3815 2.3897 2.6318 2.6428 2.8789 2.8853 2.9832 2.9866 3.2248 3.2374 3.4424 3.4468 3.6382 3.6441 3.9635 3.9647 4.0230 4.0312 4.1155 4.1196 4.2522 4.2582 4.4133 4.4158 4.5654 4.5692 4.6788 4.6837 4.8967 4.9014 6.5791 6.5864 6.8213 6.8269 7.0638 7.0716 7.2143 7.2243 7.8155 7.8166 7.8924 7.9011 8.1406 8.1428 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 0.1608 0.1354 ( 16028 PWs) bands (ev): -8.7318 -8.7318 -8.6820 -8.6819 -7.3233 -7.3229 -7.2900 -7.2895 -6.9042 -6.9034 -6.8630 -6.8618 -6.7428 -6.7425 -6.7080 -6.7076 -4.0512 -4.0511 -3.9995 -3.9993 -2.4007 -2.4004 -2.3226 -2.3223 0.3565 0.3658 0.4192 0.4238 0.6022 0.6169 0.7196 0.7280 1.3682 1.3757 1.5248 1.5305 1.9134 1.9275 2.1578 2.1801 2.3773 2.3941 2.4717 2.5116 2.6325 2.6579 2.8018 2.8172 3.0100 3.0431 3.0909 3.1319 3.3912 3.4056 3.5224 3.5320 3.8684 3.8777 3.9538 3.9637 4.0304 4.0400 4.1587 4.1613 4.3659 4.3776 4.4304 4.4374 4.5764 4.5933 4.6931 4.7078 6.9089 6.9210 7.0579 7.0725 7.2508 7.2574 7.5572 7.5647 7.6539 7.6644 7.9519 7.9574 8.0180 8.0250 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 ( 16062 PWs) bands (ev): -8.1449 -8.1449 -8.0002 -8.0002 -7.3788 -7.3788 -7.3414 -7.3414 -6.8003 -6.8003 -6.7145 -6.7145 -6.6959 -6.6959 -6.6419 -6.6419 -4.0232 -4.0232 -3.9631 -3.9631 -3.2834 -3.2834 -3.1882 -3.1882 0.0277 0.0277 0.1592 0.1592 0.2131 0.2131 0.2952 0.2952 1.1258 1.1258 1.3845 1.3845 1.5386 1.5386 1.6872 1.6872 2.1132 2.1132 2.2613 2.2613 2.5536 2.5536 2.5897 2.5897 2.8077 2.8077 3.0283 3.0283 3.2086 3.2086 3.3210 3.3210 3.4128 3.4128 3.5951 3.5951 3.8689 3.8689 3.9454 3.9454 4.1976 4.1976 4.2408 4.2408 4.4086 4.4086 4.4341 4.4341 6.9943 6.9943 7.5133 7.5133 7.8704 7.8704 8.0070 8.0070 8.0839 8.0839 8.2019 8.2019 8.3112 8.3112 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 0.1354 ( 16064 PWs) bands (ev): -8.1105 -8.1104 -8.0382 -8.0381 -7.3696 -7.3694 -7.3508 -7.3507 -6.8073 -6.8072 -6.7574 -6.7573 -6.6608 -6.6607 -6.6223 -6.6221 -4.0092 -4.0091 -3.9791 -3.9788 -3.2617 -3.2615 -3.2140 -3.2139 0.0966 0.0973 0.1149 0.1169 0.3715 0.3724 0.4761 0.4771 1.0051 1.0104 1.0728 1.0740 1.4687 1.4696 1.6067 1.6190 1.9935 2.0043 2.0814 2.0840 2.3748 2.3789 2.5267 2.5506 2.9793 2.9907 3.1152 3.1198 3.3793 3.3879 3.5016 3.5027 3.5704 3.5895 3.6804 3.6816 3.7593 3.7802 3.9273 3.9300 4.1685 4.1780 4.2180 4.2245 4.6268 4.6280 4.7669 4.7684 6.9692 6.9729 7.3098 7.3132 7.3989 7.3996 7.5993 7.5999 7.7843 7.8009 8.0237 8.0240 8.3265 8.3333 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 0.1608-0.0000 ( 16075 PWs) bands (ev): -8.1037 -8.1036 -8.0300 -8.0300 -7.3797 -7.3796 -7.3632 -7.3632 -6.7697 -6.7697 -6.7219 -6.7219 -6.6927 -6.6927 -6.6697 -6.6697 -3.9994 -3.9990 -3.9702 -3.9699 -3.2658 -3.2652 -3.2182 -3.2177 0.0535 0.0559 0.1346 0.1363 0.2800 0.2818 0.3495 0.3503 1.2728 1.2741 1.3525 1.3601 1.5929 1.5971 1.7104 1.7166 2.0009 2.0065 2.0697 2.0766 2.3844 2.3935 2.5663 2.5698 2.9879 2.9978 3.0693 3.0728 3.1364 3.1492 3.3052 3.3145 3.5014 3.5058 3.7275 3.7415 3.7989 3.8003 3.9482 3.9605 4.0673 4.0858 4.1705 4.1821 4.2192 4.2223 4.2855 4.2883 7.1252 7.1284 7.4961 7.5022 7.7886 7.8055 7.9428 7.9465 7.9836 7.9897 8.1738 8.1825 8.3280 8.3366 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 0.1608 0.1354 ( 16053 PWs) bands (ev): -8.0836 -8.0835 -8.0464 -8.0464 -7.3815 -7.3808 -7.3690 -7.3683 -6.7904 -6.7899 -6.7610 -6.7604 -6.6607 -6.6605 -6.6402 -6.6400 -3.9853 -3.9850 -3.9697 -3.9693 -3.2608 -3.2601 -3.2362 -3.2356 0.0826 0.0850 0.1098 0.1122 0.3717 0.3902 0.4140 0.4324 1.1361 1.1569 1.1974 1.2120 1.5248 1.5327 1.6683 1.6784 1.9789 1.9901 2.1460 2.1597 2.3912 2.3974 2.4809 2.4949 2.8755 2.8894 3.1004 3.1019 3.2075 3.2214 3.2964 3.3141 3.5400 3.5562 3.6356 3.6505 3.7625 3.7726 3.8888 3.8936 4.1309 4.1392 4.3444 4.3524 4.4121 4.4251 4.6321 4.6459 7.0553 7.0669 7.1768 7.1871 7.6048 7.6059 7.7424 7.7489 8.0305 8.0367 8.2349 8.2524 8.3855 8.3964 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 5.6873 ev ! total energy = -255.60875958 Ry Harris-Foulkes estimate = -255.60875957 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 11.39715165 Ry hartree contribution = 25.90084390 Ry xc contribution = -87.15642391 Ry ewald contribution = -205.75033123 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SbSI.save init_run : 9.93s CPU 29.14s WALL ( 1 calls) electrons : 232.47s CPU 239.52s WALL ( 1 calls) Called by init_run: wfcinit : 4.62s CPU 5.30s WALL ( 1 calls) potinit : 0.51s CPU 3.00s WALL ( 1 calls) Called by electrons: c_bands : 191.91s CPU 195.49s WALL ( 15 calls) sum_band : 28.35s CPU 29.12s WALL ( 15 calls) v_of_rho : 0.44s CPU 1.66s WALL ( 15 calls) v_h : 0.01s CPU 0.05s WALL ( 15 calls) v_xc : 0.42s CPU 0.96s WALL ( 15 calls) newd : 11.91s CPU 12.48s WALL ( 15 calls) mix_rho : 0.67s CPU 1.54s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.72s WALL ( 372 calls) cegterg : 179.59s CPU 182.56s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.55s WALL ( 180 calls) addusdens : 4.35s CPU 4.41s WALL ( 15 calls) Called by *egterg: h_psi : 104.08s CPU 105.05s WALL ( 710 calls) s_psi : 16.62s CPU 16.81s WALL ( 710 calls) g_psi : 0.26s CPU 0.26s WALL ( 518 calls) cdiaghg : 30.21s CPU 30.31s WALL ( 686 calls) cegterg:over : 14.03s CPU 13.91s WALL ( 518 calls) cegterg:upda : 5.56s CPU 5.70s WALL ( 518 calls) cegterg:last : 2.77s CPU 2.82s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 69.37s CPU 69.80s WALL ( 710 calls) h_psi:vnl : 34.34s CPU 34.84s WALL ( 710 calls) add_vuspsi : 14.64s CPU 15.10s WALL ( 710 calls) General routines calbec : 26.74s CPU 26.70s WALL ( 890 calls) fft : 0.77s CPU 3.14s WALL ( 459 calls) ffts : 0.09s CPU 0.11s WALL ( 120 calls) fftw : 78.61s CPU 79.01s WALL ( 197728 calls) interpolate : 0.18s CPU 0.23s WALL ( 120 calls) Parallel routines fft_scatter : 49.93s CPU 50.07s WALL ( 198307 calls) PWSCF : 4m11.04s CPU 5m 9.62s WALL This run was terminated on: 23:15:22 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=