Program PWSCF v.5.1.1 starts on 15Dec2015 at 16:24:40 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 3168 2666 384 Max 51 45 13 3171 2691 391 Sum 2413 2147 589 152091 128363 18551 bravais-lattice index = 14 lattice parameter (alat) = 7.7479 a.u. unit-cell volume = 2393.1358 (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)= 2.080488 celldm(3)= 2.473171 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 2.080488 0.000000 ) a(3) = ( 0.000000 0.000000 2.473171 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.480657 -0.000000 ) b(3) = ( 0.000000 0.000000 0.404339 ) 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 ) ( -1.0402439 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2365854 ) 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 ) ( 1.0402439 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2365854 ) 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 0.1347798), wk = 0.0444444 k( 3) = ( 0.0000000 0.1602188 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1602188 0.1347798), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1347798), wk = 0.0888889 k( 7) = ( 0.2000000 0.1602188 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1602188 0.1347798), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1347798), wk = 0.0888889 k( 11) = ( 0.4000000 0.1602188 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1602188 0.1347798), 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: 152091 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 128363 G-vectors FFT dimensions: ( 40, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 664, 86) NL pseudopotentials 1.70 Mb ( 332, 336) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3170) G-vector shells 0.01 Mb ( 1569) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 664, 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 42.0 secs per-process dynamical memory: 54.5 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 1.7 total cpu time spent up to now is 71.2 secs total energy = -255.52570033 Ry Harris-Foulkes estimate = -255.74919500 Ry estimated scf accuracy < 0.56288856 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 2.1 total cpu time spent up to now is 84.8 secs total energy = -255.60226798 Ry Harris-Foulkes estimate = -255.60994212 Ry estimated scf accuracy < 0.04334917 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 2.5 total cpu time spent up to now is 101.2 secs total energy = -255.60704437 Ry Harris-Foulkes estimate = -255.60818638 Ry estimated scf accuracy < 0.01299998 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 4.4 total cpu time spent up to now is 117.1 secs total energy = -255.60802540 Ry Harris-Foulkes estimate = -255.60791190 Ry estimated scf accuracy < 0.00155554 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 8.3 total cpu time spent up to now is 145.7 secs total energy = -255.60820060 Ry Harris-Foulkes estimate = -255.60827119 Ry estimated scf accuracy < 0.00020308 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 162.8 secs total energy = -255.60822826 Ry Harris-Foulkes estimate = -255.60822835 Ry estimated scf accuracy < 0.00002945 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 180.5 secs total energy = -255.60823382 Ry Harris-Foulkes estimate = -255.60823306 Ry estimated scf accuracy < 0.00000508 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 202.0 secs total energy = -255.60823668 Ry Harris-Foulkes estimate = -255.60823718 Ry estimated scf accuracy < 0.00000363 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 213.4 secs total energy = -255.60823739 Ry Harris-Foulkes estimate = -255.60823678 Ry estimated scf accuracy < 0.00000175 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.8 total cpu time spent up to now is 233.6 secs total energy = -255.60823868 Ry Harris-Foulkes estimate = -255.60823833 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 252.3 secs total energy = -255.60823912 Ry Harris-Foulkes estimate = -255.60823876 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 271.9 secs total energy = -255.60823967 Ry Harris-Foulkes estimate = -255.60823957 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.24E-11, avg # of iterations = 2.0 total cpu time spent up to now is 289.1 secs total energy = -255.60823974 Ry Harris-Foulkes estimate = -255.60823976 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-11, avg # of iterations = 2.0 total cpu time spent up to now is 308.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16019 PWs) bands (ev): -9.0679 -9.0679 -8.8639 -8.8639 -7.3069 -7.3069 -7.1675 -7.1675 -7.0711 -7.0711 -6.9915 -6.9915 -6.9160 -6.9160 -6.8945 -6.8945 -4.0257 -4.0257 -3.6968 -3.6968 -2.3736 -2.3736 -1.8871 -1.8871 0.6369 0.6369 0.6821 0.6821 1.1865 1.1865 1.3650 1.3650 1.6979 1.6979 1.7991 1.7991 1.8451 1.8451 2.1199 2.1199 2.8305 2.8305 2.9874 2.9874 3.0937 3.0937 3.2251 3.2251 3.3813 3.3813 3.4337 3.4337 3.4687 3.4687 3.7453 3.7453 3.8040 3.8040 3.8608 3.8608 4.0447 4.0447 4.0919 4.0919 4.1900 4.1900 4.3711 4.3711 4.4978 4.4978 4.6046 4.6046 6.4985 6.4985 6.8253 6.8253 7.1208 7.1208 7.2538 7.2538 7.3254 7.3254 7.5506 7.5506 7.9212 7.9212 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 0.1348 ( 15961 PWs) bands (ev): -9.0196 -9.0195 -8.9174 -8.9173 -7.3443 -7.3442 -7.2526 -7.2524 -7.0191 -7.0181 -7.0122 -7.0120 -6.8955 -6.8952 -6.7819 -6.7812 -4.0105 -4.0102 -3.8511 -3.8503 -2.1928 -2.1920 -1.9521 -1.9520 0.5719 0.5760 0.6164 0.6210 1.2369 1.2381 1.3295 1.3404 1.7973 1.8080 1.9221 1.9404 1.9879 2.0024 2.2383 2.2417 2.4921 2.5417 2.8502 2.9152 3.0362 3.0524 3.0595 3.0948 3.2620 3.2806 3.3481 3.3774 3.4967 3.5036 3.5781 3.5820 3.7337 3.7342 3.8488 3.8524 4.0785 4.1480 4.2316 4.2681 4.3983 4.4219 4.4904 4.5166 4.7125 4.7351 4.7923 4.8204 6.3631 6.3844 6.5903 6.6460 6.9300 6.9993 7.1038 7.1865 7.2167 7.2686 7.4018 7.5244 7.7953 7.8445 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 0.1602-0.0000 ( 16032 PWs) bands (ev): -9.0112 -9.0111 -8.9072 -8.9071 -7.3089 -7.3087 -7.2883 -7.2882 -7.1624 -7.1623 -7.0752 -7.0752 -6.7742 -6.7738 -6.7463 -6.7462 -3.9422 -3.9416 -3.7741 -3.7734 -2.1964 -2.1953 -1.9511 -1.9506 0.4199 0.4260 0.4493 0.4503 1.2243 1.2244 1.2971 1.3045 1.4922 1.5183 1.5863 1.5905 2.2817 2.2964 2.4869 2.4876 2.6463 2.6757 2.8697 2.8991 2.9529 2.9644 3.1295 3.1735 3.2414 3.2654 3.3501 3.3919 3.6834 3.7141 3.7639 3.7714 3.8102 3.8600 3.9140 3.9733 4.0752 4.1217 4.1434 4.2119 4.3360 4.3490 4.3962 4.4375 4.6227 4.6422 4.8243 4.8577 6.5789 6.6494 6.8266 6.8703 6.9724 6.9898 7.1822 7.2010 7.2958 7.3635 7.5392 7.5398 7.7520 7.7656 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 0.1602 0.1348 ( 16021 PWs) bands (ev): -8.9816 -8.9815 -8.9288 -8.9287 -7.4517 -7.4515 -7.4078 -7.4076 -6.9702 -6.9701 -6.9195 -6.9189 -6.7995 -6.7990 -6.7737 -6.7732 -3.9577 -3.9574 -3.8746 -3.8741 -2.1049 -2.1042 -1.9841 -1.9837 0.4372 0.4390 0.5038 0.5068 1.2685 1.2734 1.3157 1.3241 1.6477 1.6631 1.8081 1.8192 2.0592 2.0728 2.2818 2.3054 2.3954 2.4166 2.5547 2.6201 2.9615 2.9782 3.0093 3.0486 3.3781 3.4230 3.4888 3.5296 3.6638 3.6803 3.7306 3.7606 3.8628 3.8891 3.8995 3.9246 4.1875 4.2510 4.3139 4.3638 4.5326 4.5490 4.5936 4.6004 4.6924 4.7331 4.8127 4.8437 6.3362 6.3681 6.4526 6.5309 6.9571 7.0595 7.1550 7.2250 7.2471 7.2846 7.3794 7.4231 7.7423 7.7654 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 ( 16014 PWs) bands (ev): -8.8190 -8.8190 -8.6274 -8.6274 -7.1884 -7.1884 -7.1410 -7.1410 -6.9645 -6.9645 -6.9492 -6.9492 -6.8247 -6.8247 -6.7873 -6.7873 -4.1147 -4.1147 -3.9146 -3.9146 -2.5522 -2.5522 -2.2257 -2.2257 0.4978 0.4978 0.5718 0.5718 0.6365 0.6365 0.8487 0.8487 1.2103 1.2103 1.7310 1.7310 1.9242 1.9242 2.0598 2.0598 2.1650 2.1650 2.2463 2.2463 2.5504 2.5504 2.5981 2.5981 3.0249 3.0249 3.2194 3.2194 3.3613 3.3613 3.5655 3.5655 3.8736 3.8736 3.9346 3.9346 4.1740 4.1740 4.3348 4.3348 4.4255 4.4255 4.5380 4.5380 4.6474 4.6474 4.9149 4.9149 6.9493 6.9493 6.9959 6.9959 7.2607 7.2607 7.2861 7.2861 7.5439 7.5439 7.6092 7.6092 7.9551 7.9551 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 0.1348 ( 16044 PWs) bands (ev): -8.7736 -8.7735 -8.6777 -8.6775 -7.2155 -7.2152 -7.1709 -7.1708 -6.9849 -6.9846 -6.9498 -6.9490 -6.8010 -6.8008 -6.7050 -6.7043 -4.0970 -4.0967 -3.9983 -3.9976 -2.4434 -2.4431 -2.2824 -2.2822 0.3584 0.3675 0.4247 0.4436 0.7188 0.7373 0.8797 0.8867 1.2855 1.2871 1.5044 1.5152 1.8339 1.8361 1.9489 1.9856 2.4530 2.4757 2.5782 2.6048 2.7123 2.7155 2.8324 2.9181 3.1494 3.1590 3.2752 3.3120 3.3801 3.3920 3.4501 3.4911 3.6544 3.7342 3.7933 3.8187 3.9628 4.0226 4.1375 4.1415 4.3048 4.3086 4.4532 4.4582 4.5481 4.5644 4.6851 4.6883 6.9433 6.9686 7.0886 7.1212 7.1919 7.2240 7.3538 7.4017 7.8305 7.8462 8.0268 8.0323 8.1137 8.1374 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 0.1602-0.0000 ( 16032 PWs) bands (ev): -8.7654 -8.7653 -8.6677 -8.6676 -7.2361 -7.2356 -7.2150 -7.2150 -7.0253 -7.0251 -6.9479 -6.9478 -6.7291 -6.7282 -6.7191 -6.7189 -4.0538 -4.0532 -3.9512 -3.9506 -2.4462 -2.4447 -2.2843 -2.2832 0.4540 0.4868 0.5323 0.5419 0.5675 0.6009 0.7479 0.7538 1.2749 1.2981 1.5149 1.5541 1.7131 1.7605 1.8759 1.9083 2.2024 2.2363 2.3846 2.4092 2.6235 2.6588 2.8585 2.8740 2.9876 3.0015 3.2113 3.2496 3.4433 3.4573 3.6286 3.6457 3.9450 3.9529 4.0323 4.0460 4.1174 4.1333 4.2493 4.2697 4.4155 4.4229 4.5613 4.5742 4.6786 4.6929 4.8983 4.9128 6.5798 6.6033 6.8326 6.8500 7.0856 7.1102 7.2306 7.2615 7.8191 7.8195 7.8778 7.9021 8.1619 8.1622 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 0.1602 0.1348 ( 16030 PWs) bands (ev): -8.7378 -8.7377 -8.6883 -8.6882 -7.3331 -7.3321 -7.2846 -7.2836 -6.9211 -6.9198 -6.8593 -6.8569 -6.7463 -6.7455 -6.7119 -6.7109 -4.0534 -4.0530 -3.9989 -3.9984 -2.3996 -2.3987 -2.3191 -2.3183 0.3503 0.3808 0.4210 0.4372 0.5839 0.6271 0.7093 0.7334 1.3579 1.3804 1.5184 1.5354 1.8881 1.9282 2.1340 2.1973 2.3534 2.3928 2.4560 2.5551 2.6131 2.6733 2.8022 2.8373 2.9804 3.0467 3.0807 3.1794 3.3894 3.4303 3.5156 3.5454 3.8488 3.8751 3.9501 3.9753 4.0304 4.0576 4.1573 4.1648 4.3591 4.3917 4.4316 4.4487 4.5666 4.6141 4.6925 4.7339 6.8997 6.9365 7.0551 7.1008 7.2676 7.2888 7.5563 7.5735 7.6449 7.6775 7.9630 7.9846 8.0346 8.0629 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 ( 16040 PWs) bands (ev): -8.1485 -8.1485 -8.0043 -8.0043 -7.3843 -7.3843 -7.3446 -7.3446 -6.7971 -6.7971 -6.7131 -6.7131 -6.6946 -6.6946 -6.6422 -6.6422 -4.0216 -4.0216 -3.9605 -3.9605 -3.2819 -3.2819 -3.1831 -3.1831 0.0334 0.0334 0.1618 0.1618 0.2214 0.2214 0.3022 0.3022 1.1080 1.1080 1.3751 1.3751 1.5329 1.5329 1.6912 1.6912 2.1071 2.1071 2.2638 2.2638 2.5293 2.5293 2.5947 2.5947 2.8134 2.8134 3.0358 3.0358 3.2037 3.2037 3.3184 3.3184 3.4112 3.4112 3.5922 3.5922 3.8636 3.8636 3.9468 3.9468 4.1963 4.1963 4.2409 4.2409 4.3992 4.3992 4.4270 4.4270 6.9974 6.9974 7.5168 7.5168 7.8449 7.8449 7.9980 7.9980 8.0963 8.0963 8.2047 8.2047 8.3041 8.3041 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 0.1348 ( 16059 PWs) bands (ev): -8.1144 -8.1141 -8.0423 -8.0421 -7.3745 -7.3740 -7.3544 -7.3541 -6.8052 -6.8048 -6.7565 -6.7560 -6.6595 -6.6591 -6.6217 -6.6211 -4.0082 -4.0078 -3.9779 -3.9769 -3.2583 -3.2577 -3.2089 -3.2086 0.0979 0.1000 0.1146 0.1205 0.3766 0.3793 0.4828 0.4857 0.9929 1.0085 1.0673 1.0714 1.4645 1.4668 1.5882 1.6267 1.9569 1.9827 2.0706 2.0861 2.4037 2.4120 2.5198 2.5899 2.9655 3.0009 3.1089 3.1230 3.3614 3.3868 3.4878 3.4880 3.5426 3.5931 3.6763 3.6768 3.7340 3.7966 3.9223 3.9298 4.1551 4.1802 4.2148 4.2309 4.6198 4.6232 4.7582 4.7629 6.9705 6.9820 7.3041 7.3135 7.4014 7.4037 7.5938 7.5943 7.7640 7.8147 8.0101 8.0126 8.3316 8.3511 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 0.1602-0.0000 ( 16077 PWs) bands (ev): -8.1075 -8.1074 -8.0341 -8.0340 -7.3846 -7.3842 -7.3667 -7.3666 -6.7681 -6.7680 -6.7209 -6.7208 -6.6909 -6.6909 -6.6690 -6.6689 -3.9978 -3.9966 -3.9680 -3.9672 -3.2637 -3.2620 -3.2142 -3.2127 0.0546 0.0618 0.1348 0.1401 0.2858 0.2911 0.3536 0.3561 1.2559 1.2596 1.3337 1.3565 1.5882 1.6008 1.7022 1.7218 1.9941 2.0121 2.0589 2.0805 2.3896 2.4171 2.5631 2.5742 2.9653 2.9902 3.0666 3.0721 3.1203 3.1612 3.2884 3.3167 3.4926 3.5053 3.6951 3.7358 3.7984 3.8032 3.9269 3.9658 4.0498 4.1042 4.1454 4.1818 4.2309 4.2403 4.2873 4.2960 7.1214 7.1318 7.4831 7.5006 7.7794 7.8290 7.9413 7.9469 7.9965 8.0099 8.1656 8.1907 8.3113 8.3367 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 0.1602 0.1348 ( 16058 PWs) bands (ev): -8.0877 -8.0875 -8.0503 -8.0501 -7.3944 -7.3936 -7.3636 -7.3628 -6.7990 -6.7981 -6.7501 -6.7490 -6.6599 -6.6595 -6.6393 -6.6386 -3.9854 -3.9845 -3.9669 -3.9661 -3.2585 -3.2567 -3.2311 -3.2295 0.0785 0.0841 0.1161 0.1216 0.3538 0.3839 0.4330 0.4631 1.0974 1.1373 1.2066 1.2298 1.5175 1.5425 1.6522 1.6828 1.9543 1.9861 2.1297 2.1670 2.3832 2.4037 2.4899 2.5275 2.8621 2.9055 3.0950 3.1003 3.1860 3.2251 3.2770 3.3272 3.5093 3.5541 3.6206 3.6585 3.7423 3.7742 3.8848 3.8986 4.1220 4.1463 4.3316 4.3553 4.4010 4.4387 4.6130 4.6552 7.0430 7.0767 7.1773 7.2070 7.6071 7.6099 7.7378 7.7577 8.0235 8.0447 8.2065 8.2603 8.3694 8.4009 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 5.6901 ev ! total energy = -255.60823981 Ry Harris-Foulkes estimate = -255.60823980 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 11.35041542 Ry hartree contribution = 25.92924920 Ry xc contribution = -87.16477585 Ry ewald contribution = -205.72312858 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SbSI.save init_run : 9.66s CPU 19.52s WALL ( 1 calls) electrons : 259.57s CPU 266.54s WALL ( 1 calls) Called by init_run: wfcinit : 4.30s CPU 5.20s WALL ( 1 calls) potinit : 0.47s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 214.09s CPU 217.56s WALL ( 15 calls) sum_band : 30.48s CPU 31.46s WALL ( 15 calls) v_of_rho : 0.29s CPU 1.13s WALL ( 15 calls) v_h : 0.06s CPU 0.07s WALL ( 15 calls) v_xc : 0.23s CPU 0.85s WALL ( 15 calls) newd : 14.82s CPU 15.04s WALL ( 15 calls) mix_rho : 0.63s CPU 1.85s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.79s WALL ( 372 calls) cegterg : 199.64s CPU 203.02s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.69s WALL ( 180 calls) addusdens : 4.95s CPU 5.01s WALL ( 15 calls) Called by *egterg: h_psi : 114.55s CPU 115.85s WALL ( 693 calls) s_psi : 18.54s CPU 18.67s WALL ( 693 calls) g_psi : 0.28s CPU 0.28s WALL ( 501 calls) cdiaghg : 34.45s CPU 34.38s WALL ( 669 calls) cegterg:over : 15.77s CPU 15.71s WALL ( 501 calls) cegterg:upda : 5.93s CPU 6.10s WALL ( 501 calls) cegterg:last : 3.10s CPU 3.15s WALL ( 180 calls) Called by h_psi: h_psi:vloc : 76.60s CPU 77.13s WALL ( 693 calls) h_psi:vnl : 37.53s CPU 38.27s WALL ( 693 calls) add_vuspsi : 16.29s CPU 16.67s WALL ( 693 calls) General routines calbec : 28.69s CPU 28.96s WALL ( 873 calls) fft : 0.88s CPU 2.27s WALL ( 459 calls) ffts : 0.09s CPU 0.10s WALL ( 120 calls) fftw : 86.42s CPU 86.72s WALL ( 195864 calls) interpolate : 0.28s CPU 0.29s WALL ( 120 calls) Parallel routines fft_scatter : 54.11s CPU 53.99s WALL ( 196443 calls) PWSCF : 4m40.81s CPU 5m32.35s WALL This run was terminated on: 16:30:12 15Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=