Program PWSCF v.5.1.1 starts on 23Dec2015 at 2:18:43 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 3176 2666 384 Max 51 45 13 3181 2693 393 Sum 2413 2147 589 152519 128679 18587 bravais-lattice index = 14 lattice parameter (alat) = 7.7498 a.u. unit-cell volume = 2400.9266 (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)= 7.749766 celldm(2)= 2.081931 celldm(3)= 2.477688 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 2.081931 0.000000 ) a(3) = ( 0.000000 0.000000 2.477688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.480323 -0.000000 ) b(3) = ( 0.000000 0.000000 0.403602 ) 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 ) ( 1.2388442 ) 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 ) ( -1.0409656 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2388442 ) 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 ) ( 1.0409656 ) ( 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 0.1345340), wk = 0.0444444 k( 3) = ( 0.0000000 0.1601078 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1601078 0.1345340), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1345340), wk = 0.0888889 k( 7) = ( 0.2000000 0.1601078 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1601078 0.1345340), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1345340), wk = 0.0888889 k( 11) = ( 0.4000000 0.1601078 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1601078 0.1345340), 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: 152519 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 128679 G-vectors FFT dimensions: ( 40, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 704, 86) NL pseudopotentials 1.80 Mb ( 352, 336) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3178) G-vector shells 0.01 Mb ( 1614) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.70 Mb ( 704, 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 44.2 secs per-process dynamical memory: 55.5 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 = 8.23E-04, avg # of iterations = 1.8 total cpu time spent up to now is 72.3 secs total energy = -255.44038654 Ry Harris-Foulkes estimate = -255.66963737 Ry estimated scf accuracy < 0.57433640 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-04, avg # of iterations = 2.1 total cpu time spent up to now is 86.0 secs total energy = -255.52148857 Ry Harris-Foulkes estimate = -255.52759151 Ry estimated scf accuracy < 0.03969059 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-05, avg # of iterations = 4.0 total cpu time spent up to now is 102.0 secs total energy = -255.52608213 Ry Harris-Foulkes estimate = -255.52683009 Ry estimated scf accuracy < 0.01237619 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.3 total cpu time spent up to now is 117.9 secs total energy = -255.52702022 Ry Harris-Foulkes estimate = -255.52688708 Ry estimated scf accuracy < 0.00150613 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 7.1 total cpu time spent up to now is 139.4 secs total energy = -255.52716411 Ry Harris-Foulkes estimate = -255.52722928 Ry estimated scf accuracy < 0.00025395 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 2.1 total cpu time spent up to now is 154.1 secs total energy = -255.52720663 Ry Harris-Foulkes estimate = -255.52721120 Ry estimated scf accuracy < 0.00002852 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 2.6 total cpu time spent up to now is 169.5 secs total energy = -255.52721019 Ry Harris-Foulkes estimate = -255.52721653 Ry estimated scf accuracy < 0.00001569 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 186.7 secs total energy = -255.52721708 Ry Harris-Foulkes estimate = -255.52721899 Ry estimated scf accuracy < 0.00000857 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 198.1 secs total energy = -255.52721764 Ry Harris-Foulkes estimate = -255.52721746 Ry estimated scf accuracy < 0.00000310 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 2.8 total cpu time spent up to now is 213.9 secs total energy = -255.52721893 Ry Harris-Foulkes estimate = -255.52721853 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 2.2 total cpu time spent up to now is 229.0 secs total energy = -255.52721961 Ry Harris-Foulkes estimate = -255.52721903 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 246.6 secs total energy = -255.52722048 Ry Harris-Foulkes estimate = -255.52722027 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 262.2 secs total energy = -255.52722050 Ry Harris-Foulkes estimate = -255.52722060 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 281.5 secs total energy = -255.52722097 Ry Harris-Foulkes estimate = -255.52722097 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 2.8 total cpu time spent up to now is 298.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16039 PWs) bands (ev): -9.0431 -9.0431 -8.7876 -8.7876 -7.4701 -7.4701 -7.2010 -7.2010 -7.0915 -7.0915 -6.9838 -6.9838 -6.9836 -6.9836 -6.9021 -6.9021 -4.1733 -4.1733 -3.5476 -3.5476 -2.5408 -2.5408 -1.9033 -1.9033 0.5755 0.5755 0.8171 0.8171 1.2087 1.2087 1.4262 1.4262 1.4895 1.4895 1.6721 1.6721 1.8607 1.8607 1.8983 1.8983 2.8271 2.8271 2.9675 2.9675 3.0658 3.0658 3.0809 3.0809 3.1984 3.1984 3.3283 3.3283 3.4826 3.4826 3.6863 3.6863 3.7092 3.7092 3.9997 3.9997 4.0678 4.0678 4.1013 4.1013 4.1612 4.1612 4.4097 4.4097 4.4814 4.4814 5.0696 5.0696 6.3770 6.3770 6.8551 6.8551 6.9697 6.9697 7.0962 7.0962 7.4983 7.4983 7.6382 7.6382 7.9320 7.9320 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 ( 16025 PWs) bands (ev): -8.9860 -8.9860 -8.8589 -8.8589 -7.4482 -7.4482 -7.2853 -7.2852 -7.0706 -7.0705 -6.9878 -6.9878 -6.9087 -6.9086 -6.8952 -6.8951 -4.0825 -4.0824 -3.7863 -3.7862 -2.3135 -2.3131 -2.0108 -2.0104 0.5687 0.5695 0.7077 0.7089 1.2560 1.2568 1.3626 1.3674 1.6690 1.6768 1.7881 1.7934 1.9366 1.9369 2.1158 2.1179 2.5004 2.5049 2.8635 2.8754 2.9633 2.9674 3.0429 3.0491 3.1498 3.1508 3.2231 3.2359 3.4083 3.4220 3.5213 3.5341 3.6548 3.6600 3.8163 3.8166 4.0442 4.0452 4.1217 4.1313 4.5119 4.5181 4.8342 4.8370 4.8921 4.8980 4.9969 4.9973 6.2570 6.2573 6.5249 6.5250 7.0083 7.0083 7.0849 7.0953 7.3520 7.3591 7.4400 7.4453 7.8882 7.8987 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 0.1601-0.0000 ( 16068 PWs) bands (ev): -8.9691 -8.9691 -8.8366 -8.8366 -7.4009 -7.4009 -7.3878 -7.3877 -7.2515 -7.2515 -7.1679 -7.1679 -6.7591 -6.7590 -6.6965 -6.6964 -4.0189 -4.0189 -3.7031 -3.7030 -2.2465 -2.2464 -1.9065 -1.9063 0.2989 0.2991 0.3098 0.3101 1.2178 1.2248 1.3117 1.3154 1.4823 1.4847 1.5414 1.5445 1.8966 1.8973 2.2256 2.2267 2.4882 2.4889 2.7742 2.7827 2.9539 2.9632 3.0497 3.0605 3.1640 3.1780 3.2969 3.3023 3.6703 3.6795 3.7572 3.7708 3.9138 3.9145 3.9242 3.9375 4.1022 4.1165 4.1545 4.1712 4.4336 4.4381 4.8160 4.8188 4.9258 4.9309 5.3065 5.3080 6.5923 6.5936 6.8577 6.8584 6.9593 6.9634 7.2793 7.2841 7.3459 7.3535 7.5198 7.5301 7.8323 7.8433 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 0.1601 0.1345 ( 16057 PWs) bands (ev): -8.9327 -8.9326 -8.8653 -8.8653 -7.5581 -7.5581 -7.4922 -7.4922 -7.0653 -7.0652 -6.9673 -6.9672 -6.8005 -6.8005 -6.7579 -6.7578 -3.9923 -3.9922 -3.8386 -3.8385 -2.1257 -2.1255 -1.9605 -1.9602 0.3109 0.3112 0.3859 0.3862 1.2773 1.2820 1.3429 1.3466 1.5402 1.5444 1.6982 1.7024 1.7694 1.7725 2.1321 2.1361 2.2015 2.2046 2.5030 2.5033 2.9531 2.9591 3.0138 3.0160 3.1540 3.1634 3.4927 3.5014 3.6956 3.6982 3.7607 3.7657 3.8614 3.8652 3.9130 3.9304 4.2573 4.2679 4.3207 4.3241 4.6968 4.7024 4.8443 4.8459 5.0769 5.0798 5.2592 5.2605 6.3918 6.3968 6.5100 6.5128 7.0589 7.0641 7.1614 7.1633 7.2956 7.3049 7.3663 7.3808 7.8090 7.8184 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 ( 16084 PWs) bands (ev): -8.7958 -8.7958 -8.5501 -8.5501 -7.3592 -7.3592 -7.0936 -7.0936 -7.0171 -7.0170 -6.9472 -6.9470 -6.8869 -6.8867 -6.8583 -6.8581 -4.2745 -4.2744 -3.7433 -3.7432 -2.7000 -2.6999 -2.2487 -2.2486 0.4458 0.4471 0.6120 0.6159 0.6776 0.6816 0.7618 0.7620 1.5534 1.5552 1.6499 1.6546 1.7765 1.7778 1.9379 1.9543 2.2230 2.2239 2.3513 2.3656 2.4540 2.4663 2.5590 2.5773 2.7924 2.7930 3.0879 3.0881 3.1299 3.1364 3.3781 3.3790 3.4502 3.4566 3.9411 3.9435 4.1703 4.1853 4.2060 4.2131 4.5928 4.5929 4.6759 4.6765 4.9571 4.9576 5.2028 5.2040 6.7822 6.7864 6.9172 6.9204 7.0987 7.1032 7.1522 7.1554 7.6506 7.6554 7.9988 8.0047 8.1173 8.1188 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 ( 16090 PWs) bands (ev): -8.7414 -8.7413 -8.6194 -8.6194 -7.3147 -7.3146 -7.1549 -7.1548 -7.0259 -7.0258 -6.9844 -6.9843 -6.8429 -6.8428 -6.8137 -6.8137 -4.1753 -4.1751 -3.9184 -3.9182 -2.5473 -2.5466 -2.3313 -2.3307 0.2948 0.2956 0.3717 0.3725 0.8077 0.8079 0.9527 0.9549 1.5190 1.5216 1.5621 1.5670 1.7417 1.7454 2.0457 2.0474 2.3110 2.3243 2.4566 2.4663 2.6511 2.6629 2.7686 2.7716 2.9816 2.9902 3.1099 3.1107 3.2063 3.2114 3.3139 3.3186 3.5077 3.5188 3.5601 3.5679 3.8439 3.8537 4.1397 4.1409 4.3870 4.3926 4.5377 4.5415 4.9061 4.9077 5.1152 5.1160 6.8016 6.8050 7.0008 7.0041 7.4305 7.4375 7.5476 7.5555 7.7337 7.7393 7.8816 7.8873 8.1794 8.1906 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 0.1601-0.0000 ( 16084 PWs) bands (ev): -8.7229 -8.7229 -8.5949 -8.5949 -7.3079 -7.3078 -7.2915 -7.2914 -7.1234 -7.1234 -7.0457 -7.0456 -6.7667 -6.7666 -6.6891 -6.6890 -4.1237 -4.1235 -3.8554 -3.8553 -2.4638 -2.4636 -2.2285 -2.2281 0.3839 0.3854 0.4592 0.4601 0.6161 0.6175 0.6955 0.6968 1.2875 1.2941 1.3963 1.4082 1.6588 1.6646 1.6983 1.7093 2.0154 2.0199 2.1235 2.1374 2.5318 2.5413 2.6703 2.6779 2.9577 2.9605 3.1406 3.1424 3.1825 3.1894 3.5493 3.5560 3.9539 3.9609 4.0468 4.0517 4.2238 4.2249 4.5328 4.5365 4.7341 4.7377 4.8763 4.8792 5.0814 5.0865 5.2434 5.2449 6.7491 6.7515 6.9216 6.9236 7.0299 7.0332 7.1520 7.1549 7.8174 7.8213 8.1101 8.1191 8.1786 8.1880 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 0.1601 0.1345 ( 16083 PWs) bands (ev): -8.6882 -8.6882 -8.6232 -8.6232 -7.4212 -7.4212 -7.3627 -7.3627 -6.9939 -6.9938 -6.8919 -6.8918 -6.8052 -6.8051 -6.7375 -6.7374 -4.0802 -4.0801 -3.9477 -3.9475 -2.3889 -2.3886 -2.2737 -2.2733 0.3232 0.3238 0.4189 0.4197 0.5448 0.5455 0.6523 0.6536 1.2518 1.2534 1.3729 1.3760 1.7516 1.7538 1.8919 1.8959 2.2558 2.2611 2.3181 2.3228 2.6089 2.6201 2.7502 2.7620 2.8686 2.8754 3.1112 3.1133 3.2713 3.2743 3.4775 3.4817 3.6788 3.6853 3.8881 3.8899 4.1266 4.1287 4.2946 4.2969 4.6454 4.6492 4.7469 4.7507 5.0845 5.0859 5.2215 5.2220 6.9581 6.9612 7.1241 7.1269 7.3565 7.3605 7.4992 7.5044 7.7345 7.7380 8.0833 8.0858 8.1524 8.1600 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 ( 16098 PWs) bands (ev): -8.1274 -8.1274 -7.9296 -7.9295 -7.3479 -7.3470 -7.3335 -7.3324 -6.9030 -6.9029 -6.8586 -6.8582 -6.7586 -6.7581 -6.7265 -6.7263 -4.1082 -4.1081 -3.8747 -3.8746 -3.3206 -3.3205 -3.2247 -3.2246 -0.1339 -0.1339 0.0615 0.0621 0.3540 0.3547 0.6616 0.6635 1.2115 1.2130 1.3187 1.3198 1.7108 1.7121 1.8188 1.8263 1.8466 1.8500 2.0627 2.0689 2.3078 2.3119 2.5891 2.5923 2.6854 2.6934 2.7489 2.7555 3.0191 3.0191 3.2104 3.2121 3.3798 3.3837 3.4753 3.4800 3.7735 3.7806 3.8294 3.8389 4.1206 4.1208 4.4136 4.4224 4.4874 4.4904 4.6944 4.6955 7.1670 7.1676 7.5451 7.5455 7.6931 7.6970 7.7887 7.7922 8.1834 8.1845 8.4484 8.4500 8.5640 8.5716 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 ( 16100 PWs) bands (ev): -8.0845 -8.0844 -7.9870 -7.9869 -7.3353 -7.3342 -7.3255 -7.3244 -6.9191 -6.9189 -6.8432 -6.8431 -6.7782 -6.7781 -6.7136 -6.7136 -4.0537 -4.0532 -3.9375 -3.9368 -3.2940 -3.2920 -3.2447 -3.2429 -0.0518 -0.0517 0.2139 0.2172 0.2749 0.2792 0.5770 0.5785 1.2182 1.2209 1.2884 1.2942 1.4252 1.4303 1.6856 1.6889 1.9762 1.9809 2.2364 2.2417 2.3691 2.3831 2.4869 2.5079 2.5959 2.6014 2.6820 2.6853 2.8703 2.8723 3.0171 3.0224 3.5401 3.5441 3.7059 3.7109 3.8499 3.8518 3.9090 3.9200 4.3418 4.3487 4.4609 4.4686 4.5604 4.5675 4.7502 4.7524 7.1587 7.1634 7.3298 7.3408 7.4971 7.5044 7.7239 7.7253 8.2050 8.2097 8.2713 8.2742 8.5086 8.5124 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 0.1601-0.0000 ( 16117 PWs) bands (ev): -8.0616 -8.0616 -7.9561 -7.9561 -7.3358 -7.3351 -7.3179 -7.3171 -6.9037 -6.9028 -6.9012 -6.9003 -6.8210 -6.8209 -6.7859 -6.7858 -3.9901 -3.9898 -3.8706 -3.8703 -3.2028 -3.2019 -3.1555 -3.1545 0.0042 0.0044 0.1984 0.1990 0.2730 0.2739 0.5321 0.5335 0.9887 0.9935 1.0764 1.0818 1.3216 1.3231 1.4565 1.4587 1.8478 1.8512 2.0057 2.0073 2.1708 2.1731 2.3210 2.3225 2.7043 2.7086 2.9544 2.9563 3.1415 3.1465 3.4085 3.4095 3.5676 3.5707 3.6150 3.6298 3.7106 3.7141 3.9647 3.9668 4.4501 4.4566 4.5312 4.5332 4.7779 4.7820 5.0953 5.0961 7.1323 7.1335 7.6050 7.6059 7.8234 7.8295 7.9909 7.9984 8.2020 8.2141 8.3737 8.3871 8.5555 8.5594 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 0.1601 0.1345 ( 16103 PWs) bands (ev): -8.0343 -8.0343 -7.9811 -7.9811 -7.3407 -7.3404 -7.3248 -7.3246 -6.9301 -6.9299 -6.8794 -6.8791 -6.8199 -6.8198 -6.7720 -6.7719 -3.9579 -3.9576 -3.8975 -3.8971 -3.1949 -3.1938 -3.1696 -3.1685 0.0717 0.0721 0.2065 0.2075 0.3754 0.3774 0.5108 0.5124 0.9504 0.9528 1.0095 1.0127 1.3172 1.3180 1.5787 1.5816 1.7113 1.7134 1.8207 1.8238 1.9227 1.9259 2.1937 2.1950 2.9201 2.9241 3.0610 3.0672 3.1591 3.1648 3.3020 3.3101 3.4931 3.5014 3.7849 3.7907 3.8929 3.9008 4.0165 4.0226 4.6240 4.6259 4.7232 4.7285 4.8722 4.8776 5.0153 5.0160 7.0851 7.0871 7.2527 7.2549 7.5322 7.5331 7.7947 7.7957 8.2431 8.2470 8.3590 8.3612 8.4847 8.4867 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 5.8380 ev ! total energy = -255.52722101 Ry Harris-Foulkes estimate = -255.52722100 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.68755680 Ry hartree contribution = 27.34781730 Ry xc contribution = -87.35313002 Ry ewald contribution = -204.20946509 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SbSI.save init_run : 14.57s CPU 25.79s WALL ( 1 calls) electrons : 248.18s CPU 254.00s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 5.45s WALL ( 1 calls) potinit : 0.64s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 203.37s CPU 207.17s WALL ( 16 calls) sum_band : 31.57s CPU 32.02s WALL ( 16 calls) v_of_rho : 0.49s CPU 1.20s WALL ( 16 calls) v_h : 0.02s CPU 0.03s WALL ( 16 calls) v_xc : 0.46s CPU 0.86s WALL ( 16 calls) newd : 13.12s CPU 13.41s WALL ( 16 calls) mix_rho : 0.39s CPU 1.22s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.83s WALL ( 396 calls) cegterg : 190.07s CPU 193.58s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.51s CPU 2.61s WALL ( 192 calls) addusdens : 4.97s CPU 4.97s WALL ( 16 calls) Called by *egterg: h_psi : 110.01s CPU 111.50s WALL ( 752 calls) s_psi : 18.24s CPU 18.31s WALL ( 752 calls) g_psi : 0.29s CPU 0.28s WALL ( 548 calls) cdiaghg : 31.69s CPU 31.60s WALL ( 728 calls) cegterg:over : 14.80s CPU 14.69s WALL ( 548 calls) cegterg:upda : 5.98s CPU 6.13s WALL ( 548 calls) cegterg:last : 3.06s CPU 3.11s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 72.72s CPU 73.20s WALL ( 752 calls) h_psi:vnl : 36.90s CPU 37.87s WALL ( 752 calls) add_vuspsi : 16.38s CPU 16.78s WALL ( 752 calls) General routines calbec : 28.26s CPU 28.74s WALL ( 944 calls) fft : 1.47s CPU 2.73s WALL ( 490 calls) ffts : 0.12s CPU 0.12s WALL ( 128 calls) fftw : 83.39s CPU 83.74s WALL ( 210224 calls) interpolate : 0.31s CPU 0.31s WALL ( 128 calls) Parallel routines fft_scatter : 53.43s CPU 53.30s WALL ( 210842 calls) PWSCF : 4m32.50s CPU 5m10.08s WALL This run was terminated on: 2:23:52 23Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=