Program PWSCF v.5.1.1 starts on 14Dec2015 at 1: 7:52 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 43.9 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 = 8.22E-04, avg # of iterations = 1.8 total cpu time spent up to now is 73.0 secs total energy = -255.52032633 Ry Harris-Foulkes estimate = -255.74720874 Ry estimated scf accuracy < 0.57007964 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-04, avg # of iterations = 2.2 total cpu time spent up to now is 87.3 secs total energy = -255.59995144 Ry Harris-Foulkes estimate = -255.60729194 Ry estimated scf accuracy < 0.04295494 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 2.2 total cpu time spent up to now is 102.6 secs total energy = -255.60418033 Ry Harris-Foulkes estimate = -255.60539625 Ry estimated scf accuracy < 0.01328094 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.8 total cpu time spent up to now is 117.9 secs total energy = -255.60519013 Ry Harris-Foulkes estimate = -255.60508696 Ry estimated scf accuracy < 0.00150814 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 8.0 total cpu time spent up to now is 146.2 secs total energy = -255.60538206 Ry Harris-Foulkes estimate = -255.60544899 Ry estimated scf accuracy < 0.00020364 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 2.0 total cpu time spent up to now is 160.1 secs total energy = -255.60540885 Ry Harris-Foulkes estimate = -255.60540884 Ry estimated scf accuracy < 0.00003033 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.1 total cpu time spent up to now is 178.3 secs total energy = -255.60541583 Ry Harris-Foulkes estimate = -255.60541394 Ry estimated scf accuracy < 0.00000440 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 199.7 secs total energy = -255.60541829 Ry Harris-Foulkes estimate = -255.60541849 Ry estimated scf accuracy < 0.00000253 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 1.0 total cpu time spent up to now is 213.9 secs total energy = -255.60541986 Ry Harris-Foulkes estimate = -255.60541843 Ry estimated scf accuracy < 0.00000096 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 234.4 secs total energy = -255.60542126 Ry Harris-Foulkes estimate = -255.60542084 Ry estimated scf accuracy < 0.00000022 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 252.3 secs total energy = -255.60542171 Ry Harris-Foulkes estimate = -255.60542137 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 273.3 secs total energy = -255.60542226 Ry Harris-Foulkes estimate = -255.60542220 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 292.0 secs total energy = -255.60542233 Ry Harris-Foulkes estimate = -255.60542233 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 3.0 total cpu time spent up to now is 313.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16007 PWs) bands (ev): -8.9683 -8.9683 -8.7323 -8.7323 -7.3088 -7.3088 -7.1146 -7.1146 -7.1102 -7.1102 -6.9743 -6.9743 -6.9367 -6.9367 -6.9237 -6.9237 -3.9346 -3.9346 -3.5999 -3.5999 -2.3755 -2.3755 -1.8830 -1.8830 0.6681 0.6681 0.7176 0.7176 1.2980 1.2980 1.4269 1.4269 1.7306 1.7306 1.8169 1.8169 1.9067 1.9067 2.0893 2.0893 2.8469 2.8469 2.9655 2.9655 3.0910 3.0910 3.2877 3.2877 3.3812 3.3812 3.5052 3.5052 3.5514 3.5514 3.7709 3.7709 3.8292 3.8292 3.8908 3.8908 4.0724 4.0724 4.1200 4.1200 4.1334 4.1334 4.3626 4.3626 4.5634 4.5634 4.6118 4.6118 6.5397 6.5397 6.9168 6.9168 7.1439 7.1439 7.3217 7.3217 7.3976 7.3976 7.5995 7.5995 7.9018 7.9018 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): -8.9135 -8.9133 -8.7955 -8.7951 -7.3508 -7.3504 -7.2346 -7.2344 -7.0149 -7.0134 -6.9918 -6.9907 -6.9280 -6.9270 -6.8048 -6.8034 -3.9234 -3.9227 -3.7628 -3.7611 -2.1853 -2.1837 -1.9419 -1.9418 0.5895 0.5967 0.6421 0.6489 1.3482 1.3537 1.4298 1.4488 1.8317 1.8441 1.9328 1.9707 1.9872 2.0085 2.2376 2.2458 2.4845 2.5465 2.8319 2.9458 3.0284 3.0853 3.0934 3.1175 3.2878 3.2980 3.3649 3.4175 3.5837 3.5890 3.6540 3.6548 3.7692 3.7750 3.8587 3.8790 4.0469 4.1735 4.2175 4.2898 4.3744 4.4276 4.5153 4.5557 4.6822 4.7101 4.7816 4.8300 6.4194 6.4648 6.6686 6.7587 6.9232 6.9855 7.1712 7.2548 7.3180 7.3643 7.4939 7.6490 7.7714 7.8376 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): -8.9034 -8.9032 -8.7825 -8.7823 -7.3023 -7.3017 -7.2475 -7.2473 -7.2181 -7.2180 -7.1029 -7.1027 -6.7717 -6.7706 -6.7310 -6.7307 -3.8560 -3.8548 -3.6846 -3.6832 -2.1932 -2.1909 -1.9446 -1.9434 0.4420 0.4514 0.4717 0.4753 1.3221 1.3308 1.3780 1.3957 1.5265 1.5889 1.6175 1.6228 2.2946 2.3246 2.5112 2.5114 2.6574 2.7161 2.8201 2.8719 2.9497 2.9774 3.0994 3.1663 3.2844 3.2927 3.4174 3.4703 3.7125 3.7392 3.7598 3.7829 3.8162 3.9122 3.9201 4.0079 4.0844 4.1375 4.1760 4.2443 4.3743 4.3804 4.3945 4.4733 4.6628 4.6972 4.8205 4.8789 6.6060 6.7263 6.8560 6.9455 7.0113 7.0570 7.2147 7.2717 7.3549 7.4634 7.6027 7.6219 7.7689 7.7967 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): -8.8687 -8.8685 -8.8071 -8.8069 -7.4667 -7.4664 -7.4136 -7.4131 -6.9739 -6.9734 -6.9115 -6.9109 -6.8023 -6.8015 -6.7742 -6.7737 -3.8749 -3.8742 -3.7907 -3.7895 -2.0959 -2.0946 -1.9737 -1.9728 0.4605 0.4625 0.5334 0.5386 1.3783 1.3938 1.4264 1.4384 1.6603 1.6881 1.8258 1.8523 2.0708 2.1044 2.3015 2.3384 2.3793 2.4218 2.5270 2.6328 2.9469 2.9704 3.0369 3.0702 3.3743 3.4658 3.5149 3.5736 3.7146 3.7234 3.7636 3.8011 3.8965 3.9430 3.9586 4.0059 4.1574 4.2738 4.2903 4.3605 4.5388 4.5793 4.5860 4.6039 4.6759 4.7348 4.8086 4.8499 6.4063 6.4527 6.5032 6.6306 7.0062 7.1222 7.2138 7.2895 7.3298 7.3916 7.4783 7.5449 7.7195 7.7624 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): -8.7202 -8.7202 -8.4967 -8.4967 -7.1700 -7.1700 -7.0720 -7.0720 -6.9922 -6.9922 -6.9549 -6.9549 -6.8335 -6.8335 -6.8273 -6.8273 -4.0376 -4.0376 -3.8356 -3.8356 -2.5522 -2.5522 -2.2248 -2.2248 0.5356 0.5356 0.6478 0.6478 0.7217 0.7217 0.8762 0.8762 1.2770 1.2770 1.7181 1.7181 1.9541 1.9541 2.0257 2.0257 2.1827 2.1827 2.2771 2.2771 2.5097 2.5097 2.6329 2.6329 3.0747 3.0747 3.2412 3.2412 3.4214 3.4214 3.6121 3.6121 3.8399 3.8399 3.9766 3.9766 4.1893 4.1893 4.3552 4.3552 4.4578 4.4578 4.5813 4.5813 4.6798 4.6798 4.9306 4.9306 6.9885 6.9885 7.0749 7.0749 7.3618 7.3618 7.4101 7.4101 7.5301 7.5301 7.6044 7.6044 8.0067 8.0067 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): -8.6684 -8.6680 -8.5567 -8.5563 -7.2035 -7.2029 -7.1236 -7.1231 -6.9718 -6.9698 -6.9611 -6.9602 -6.8324 -6.8309 -6.7280 -6.7265 -4.0235 -4.0229 -3.9247 -3.9231 -2.4384 -2.4377 -2.2773 -2.2767 0.4132 0.4286 0.4761 0.5125 0.7661 0.8008 0.9262 0.9401 1.3438 1.3464 1.5352 1.5529 1.8159 1.8251 1.9574 2.0158 2.4030 2.4401 2.5098 2.6021 2.7175 2.7825 2.8154 2.9447 3.1540 3.1954 3.3271 3.3665 3.4107 3.4240 3.5126 3.5304 3.6637 3.7675 3.7968 3.8479 3.9847 4.0640 4.1774 4.1909 4.3547 4.3572 4.4776 4.4914 4.5879 4.6118 4.7156 4.7166 6.9159 6.9462 7.1266 7.2026 7.2766 7.2881 7.3739 7.4540 7.8849 7.9215 8.0897 8.0954 8.1700 8.1832 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): -8.6583 -8.6581 -8.5439 -8.5437 -7.2098 -7.2087 -7.1699 -7.1691 -7.0722 -7.0716 -6.9781 -6.9778 -6.7307 -6.7290 -6.7055 -6.7052 -3.9811 -3.9798 -3.8771 -3.8759 -2.4433 -2.4401 -2.2809 -2.2785 0.4884 0.5308 0.5956 0.5981 0.6560 0.6850 0.8099 0.8169 1.2931 1.3426 1.5052 1.5680 1.6865 1.7726 1.8481 1.8938 2.2271 2.2887 2.4232 2.4724 2.5852 2.6454 2.8384 2.8429 3.0307 3.0623 3.2526 3.3089 3.5035 3.5230 3.6644 3.6946 3.9384 3.9411 4.0560 4.0681 4.1390 4.1407 4.2808 4.3232 4.4382 4.4474 4.5735 4.5956 4.6874 4.7281 4.9075 4.9477 6.5907 6.6344 6.8979 6.9277 7.1925 7.2320 7.3280 7.3822 7.8430 7.8581 7.8892 7.9253 8.1790 8.1964 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): -8.6258 -8.6255 -8.5674 -8.5672 -7.3413 -7.3403 -7.2642 -7.2632 -6.9283 -6.9260 -6.8362 -6.8329 -6.7603 -6.7583 -6.7216 -6.7189 -3.9862 -3.9855 -3.9250 -3.9241 -2.3940 -2.3922 -2.3132 -2.3118 0.3938 0.4525 0.4822 0.5240 0.6238 0.6774 0.7613 0.7932 1.3873 1.4312 1.5527 1.5857 1.8587 1.9140 2.1126 2.1949 2.3297 2.3855 2.4686 2.5462 2.6335 2.7064 2.8235 2.8347 2.9481 3.0336 3.1321 3.2542 3.4377 3.4989 3.5357 3.5951 3.8614 3.9133 3.9609 4.0157 4.0660 4.1038 4.1652 4.2017 4.3833 4.4337 4.4634 4.4861 4.5835 4.6539 4.7305 4.7957 6.8894 6.9400 7.0898 7.1530 7.3581 7.3927 7.5658 7.6383 7.6910 7.7654 7.9987 8.0370 8.0803 8.1320 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): -8.0539 -8.0539 -7.8792 -7.8792 -7.3055 -7.3055 -7.2409 -7.2409 -6.8119 -6.8119 -6.7532 -6.7532 -6.7032 -6.7032 -6.6809 -6.6809 -3.9881 -3.9881 -3.9305 -3.9305 -3.2764 -3.2764 -3.1828 -3.1828 0.1227 0.1227 0.2394 0.2394 0.2861 0.2861 0.3689 0.3689 1.0438 1.0438 1.3862 1.3862 1.5080 1.5080 1.7440 1.7440 2.0744 2.0744 2.3324 2.3324 2.4906 2.4906 2.5912 2.5912 2.8514 2.8514 3.0786 3.0786 3.2752 3.2752 3.3622 3.3622 3.4582 3.4582 3.6704 3.6704 3.8808 3.8808 3.9527 3.9527 4.1923 4.1923 4.2673 4.2673 4.4426 4.4426 4.4611 4.4611 6.9909 6.9909 7.5192 7.5192 7.7983 7.7983 8.0487 8.0487 8.1239 8.1239 8.2731 8.2731 8.3699 8.3699 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): -8.0140 -8.0134 -7.9270 -7.9263 -7.2880 -7.2867 -7.2556 -7.2547 -6.8296 -6.8288 -6.7801 -6.7792 -6.6882 -6.6871 -6.6474 -6.6460 -3.9780 -3.9772 -3.9498 -3.9479 -3.2518 -3.2506 -3.2050 -3.2043 0.1833 0.1877 0.1988 0.2109 0.4468 0.4534 0.5687 0.5751 0.9513 0.9725 1.0505 1.0639 1.4509 1.4533 1.5404 1.6057 1.9159 1.9507 2.0606 2.0912 2.5003 2.5144 2.5885 2.6871 2.9587 3.0139 3.1319 3.1413 3.3883 3.4016 3.5088 3.5338 3.5775 3.6536 3.7005 3.7203 3.7618 3.8573 3.9535 3.9644 4.1583 4.1862 4.2408 4.2575 4.6548 4.6649 4.7766 4.7853 6.9772 6.9943 7.3065 7.3077 7.4404 7.4414 7.6193 7.6193 7.7761 7.8418 7.9907 8.0057 8.4120 8.4238 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): -8.0049 -8.0047 -7.9155 -7.9153 -7.3025 -7.3017 -7.2749 -7.2745 -6.7947 -6.7944 -6.7543 -6.7541 -6.7001 -6.6993 -6.6957 -6.6956 -3.9664 -3.9641 -3.9380 -3.9364 -3.2585 -3.2550 -3.2114 -3.2086 0.1357 0.1503 0.2148 0.2258 0.3511 0.3615 0.4217 0.4264 1.1997 1.2075 1.3235 1.3682 1.5508 1.5695 1.6727 1.7090 2.0026 2.0386 2.0629 2.1090 2.4303 2.4888 2.5818 2.6103 2.9680 3.0106 3.1024 3.1115 3.1682 3.2240 3.3082 3.3564 3.5361 3.5465 3.6617 3.7472 3.8442 3.8542 3.9553 4.0124 4.0583 4.1475 4.1504 4.2090 4.2830 4.3063 4.3322 4.3671 7.1083 7.1277 7.4440 7.4662 7.8146 7.8533 8.0096 8.0386 8.0685 8.0891 8.2236 8.2464 8.3173 8.3619 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): -7.9817 -7.9812 -7.9342 -7.9338 -7.3299 -7.3290 -7.2545 -7.2534 -6.8478 -6.8467 -6.7453 -6.7438 -6.6895 -6.6883 -6.6623 -6.6608 -3.9600 -3.9585 -3.9322 -3.9306 -3.2524 -3.2498 -3.2265 -3.2244 0.1530 0.1598 0.2095 0.2168 0.3997 0.4334 0.5412 0.5753 1.0341 1.0787 1.2083 1.2368 1.4756 1.5212 1.6010 1.6517 1.9426 1.9966 2.1452 2.1901 2.4195 2.4518 2.5705 2.6254 2.8622 2.9526 3.0980 3.1483 3.1935 3.2739 3.3065 3.3900 3.4979 3.5635 3.6365 3.7026 3.7397 3.8165 3.9497 3.9715 4.1302 4.1845 4.3434 4.3873 4.4306 4.4870 4.6187 4.6975 7.0645 7.1259 7.2297 7.2778 7.6554 7.6631 7.7808 7.8143 8.0383 8.0920 8.1812 8.2573 8.3741 8.4206 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 5.7250 ev ! total energy = -255.60542238 Ry Harris-Foulkes estimate = -255.60542237 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.28411184 Ry hartree contribution = 25.54090694 Ry xc contribution = -87.16353412 Ry ewald contribution = -206.26690705 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SbSI.save init_run : 9.24s CPU 19.15s WALL ( 1 calls) electrons : 262.38s CPU 269.78s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 5.22s WALL ( 1 calls) potinit : 0.40s CPU 1.99s WALL ( 1 calls) Called by electrons: c_bands : 220.74s CPU 224.56s WALL ( 15 calls) sum_band : 28.57s CPU 29.39s WALL ( 15 calls) v_of_rho : 0.39s CPU 1.18s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.37s CPU 0.82s WALL ( 15 calls) newd : 12.63s CPU 12.75s WALL ( 15 calls) mix_rho : 0.56s CPU 2.00s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.76s WALL ( 372 calls) cegterg : 205.98s CPU 209.68s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.37s CPU 2.48s WALL ( 180 calls) addusdens : 4.63s CPU 4.67s WALL ( 15 calls) Called by *egterg: h_psi : 117.65s CPU 119.15s WALL ( 697 calls) s_psi : 19.29s CPU 19.37s WALL ( 697 calls) g_psi : 0.29s CPU 0.29s WALL ( 505 calls) cdiaghg : 36.23s CPU 36.65s WALL ( 673 calls) cegterg:over : 15.66s CPU 15.60s WALL ( 505 calls) cegterg:upda : 6.30s CPU 6.42s WALL ( 505 calls) cegterg:last : 3.19s CPU 3.23s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 79.04s CPU 79.57s WALL ( 697 calls) h_psi:vnl : 38.17s CPU 39.11s WALL ( 697 calls) add_vuspsi : 16.87s CPU 17.26s WALL ( 697 calls) General routines calbec : 28.25s CPU 28.69s WALL ( 877 calls) fft : 1.27s CPU 2.44s WALL ( 459 calls) ffts : 0.13s CPU 0.13s WALL ( 120 calls) fftw : 87.78s CPU 88.28s WALL ( 197096 calls) interpolate : 0.27s CPU 0.27s WALL ( 120 calls) Parallel routines fft_scatter : 54.89s CPU 55.10s WALL ( 197675 calls) PWSCF : 4m44.21s CPU 5m25.82s WALL This run was terminated on: 1:13:17 14Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=