Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:52 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 89 23 4719 4719 653 Max 90 90 24 4727 4727 658 Sum 6409 6409 1723 340087 340087 47159 bravais-lattice index = 14 lattice parameter (alat) = 15.0158 a.u. unit-cell volume = 2408.4513 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.015763 celldm(2)= 1.000000 celldm(3)= 0.821420 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.821420 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.217405 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4107098 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4107098 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4107098 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4107098 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4107098 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4107098 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3043512), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6087023), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3043512), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.6087023), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3043512), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6087023), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3043512), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6087023), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 340087 G-vectors FFT dimensions: ( 100, 100, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.47 Mb ( 1208, 80) NL pseudopotentials 3.43 Mb ( 604, 372) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 4727) G-vector shells 0.02 Mb ( 2201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.90 Mb ( 1208, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.91 Mb ( 372, 2, 80) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 65.94119, renormalised to 66.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 7.0 total cpu time spent up to now is 36.0 secs total energy = -298.51440375 Ry Harris-Foulkes estimate = -298.53960054 Ry estimated scf accuracy < 0.08498458 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.7 total cpu time spent up to now is 47.6 secs total energy = -298.47348663 Ry Harris-Foulkes estimate = -298.54722321 Ry estimated scf accuracy < 0.18595459 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 2.6 total cpu time spent up to now is 58.7 secs total energy = -298.52692365 Ry Harris-Foulkes estimate = -298.53665966 Ry estimated scf accuracy < 0.03821114 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-05, avg # of iterations = 2.1 total cpu time spent up to now is 68.4 secs total energy = -298.52656559 Ry Harris-Foulkes estimate = -298.52905722 Ry estimated scf accuracy < 0.00885235 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 4.3 total cpu time spent up to now is 79.2 secs total energy = -298.52746318 Ry Harris-Foulkes estimate = -298.52761563 Ry estimated scf accuracy < 0.00053613 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-07, avg # of iterations = 6.4 total cpu time spent up to now is 91.9 secs total energy = -298.52755748 Ry Harris-Foulkes estimate = -298.52756109 Ry estimated scf accuracy < 0.00001426 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 3.6 total cpu time spent up to now is 103.8 secs total energy = -298.52756162 Ry Harris-Foulkes estimate = -298.52756243 Ry estimated scf accuracy < 0.00000169 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 2.6 total cpu time spent up to now is 114.7 secs total energy = -298.52756204 Ry Harris-Foulkes estimate = -298.52756205 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 3.6 total cpu time spent up to now is 128.5 secs total energy = -298.52756204 Ry Harris-Foulkes estimate = -298.52756207 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 2.2 total cpu time spent up to now is 138.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42549 PWs) bands (ev): -42.3378 -42.3378 -42.3375 -42.3375 -42.3375 -42.3375 -42.3348 -42.3348 -42.3346 -42.3346 -42.3346 -42.3346 -42.0159 -42.0159 -42.0158 -42.0158 -42.0158 -42.0158 -42.0131 -42.0131 -42.0129 -42.0129 -42.0129 -42.0129 -6.0294 -6.0294 -5.6415 -5.6415 -5.2264 -5.2264 -3.6738 -3.6738 -3.1927 -3.1927 -3.1736 -3.1736 0.1459 0.1459 0.4020 0.4020 0.4056 0.4056 0.5823 0.5823 0.6139 0.6139 0.6320 0.6320 0.8332 0.8332 2.2136 2.2136 2.4492 2.4492 2.7408 2.7408 2.9406 2.9406 3.0722 3.0722 3.2436 3.2436 3.7597 3.7597 4.1184 4.1184 5.9552 5.9552 5.9557 5.9557 6.0323 6.0323 6.7261 6.7261 6.7284 6.7284 7.4872 7.4872 7.6946 7.6946 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 0.1954 0.1954 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 0.3044 ( 42496 PWs) bands (ev): -42.3373 -42.3373 -42.3371 -42.3371 -42.3371 -42.3371 -42.3352 -42.3352 -42.3350 -42.3350 -42.3350 -42.3350 -42.0155 -42.0155 -42.0154 -42.0154 -42.0154 -42.0154 -42.0135 -42.0135 -42.0133 -42.0133 -42.0133 -42.0133 -5.8586 -5.8586 -5.5029 -5.5029 -5.0335 -5.0335 -4.1710 -4.1710 -3.7235 -3.7235 -3.6261 -3.6261 0.5740 0.5740 0.7902 0.7902 0.8037 0.8038 0.9401 0.9401 1.0133 1.0134 1.3405 1.3405 1.6577 1.6577 1.8751 1.8751 2.0358 2.0359 2.2592 2.2592 2.4533 2.4533 3.0033 3.0033 3.4136 3.4137 3.9218 3.9218 4.3163 4.3165 5.6322 5.6322 6.1171 6.1171 6.4611 6.4611 6.5910 6.5910 6.6738 6.6772 6.7044 6.7044 6.9465 6.9475 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.6087 ( 42364 PWs) bands (ev): -42.3363 -42.3363 -42.3363 -42.3363 -42.3360 -42.3360 -42.3360 -42.3360 -42.3360 -42.3360 -42.3360 -42.3360 -42.0145 -42.0145 -42.0145 -42.0145 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -5.4659 -5.4659 -5.4659 -5.4659 -4.5719 -4.5719 -4.5719 -4.5719 -4.3011 -4.3011 -4.3011 -4.3011 0.9989 0.9989 0.9989 0.9989 1.2426 1.2426 1.2427 1.2427 1.4331 1.4331 1.4331 1.4331 1.6724 1.6724 1.6726 1.6726 2.7611 2.7611 2.7611 2.7611 3.4187 3.4187 3.4187 3.4187 3.8097 3.8097 3.8097 3.8097 3.9132 3.9132 3.9135 3.9135 4.2827 4.2827 4.2827 4.2827 6.5086 6.5086 6.5086 6.5086 7.5076 7.5077 7.5079 7.5079 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 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 0.2887-0.0000 ( 42476 PWs) bands (ev): -42.3377 -42.3377 -42.3375 -42.3375 -42.3375 -42.3375 -42.3348 -42.3348 -42.3346 -42.3346 -42.3346 -42.3346 -42.0159 -42.0159 -42.0158 -42.0158 -42.0157 -42.0157 -42.0131 -42.0131 -42.0129 -42.0129 -42.0129 -42.0129 -5.9705 -5.9705 -5.6880 -5.6880 -5.2628 -5.2628 -3.6197 -3.6197 -3.2635 -3.2635 -3.1700 -3.1700 0.1110 0.1113 0.2255 0.2305 0.3371 0.3375 0.4682 0.4750 0.5370 0.5375 1.2172 1.2219 1.3449 1.3513 2.1513 2.1611 2.2842 2.3184 2.5567 2.6039 2.7057 2.7172 3.0020 3.0090 3.2903 3.2912 3.7803 3.8041 4.1369 4.1417 5.9279 5.9686 6.2178 6.2448 6.4995 6.5189 6.6282 6.6305 6.9014 6.9141 6.9631 6.9781 7.0978 7.1059 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 0.0587 0.0419 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 0.2887 0.3044 ( 42514 PWs) bands (ev): -42.3373 -42.3373 -42.3371 -42.3371 -42.3371 -42.3371 -42.3352 -42.3352 -42.3351 -42.3351 -42.3350 -42.3350 -42.0155 -42.0155 -42.0154 -42.0153 -42.0153 -42.0153 -42.0135 -42.0135 -42.0133 -42.0133 -42.0133 -42.0133 -5.8027 -5.8027 -5.5431 -5.5431 -5.0682 -5.0682 -4.1137 -4.1136 -3.7852 -3.7851 -3.6529 -3.6529 0.3988 0.4057 0.6152 0.6242 0.9684 0.9708 1.2327 1.2781 1.3554 1.3777 1.4839 1.4887 1.5514 1.5578 1.8467 1.8844 2.0107 2.0494 2.3827 2.3919 2.7130 2.7372 2.8853 2.9221 2.9886 3.0201 3.5013 3.5171 3.9956 4.0097 5.7113 5.7399 6.3493 6.3647 6.4141 6.4529 6.5053 6.5166 6.5506 6.6009 6.6908 6.7253 6.8581 6.8644 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 0.9995 0.9986 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 0.2887-0.6087 ( 42544 PWs) bands (ev): -42.3363 -42.3363 -42.3363 -42.3363 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.0145 -42.0145 -42.0145 -42.0145 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -5.4421 -5.4421 -5.4421 -5.4421 -4.5768 -4.5768 -4.5766 -4.5766 -4.3472 -4.3472 -4.3470 -4.3470 0.8845 0.8845 0.8980 0.8980 1.1241 1.1241 1.1420 1.1420 1.9430 1.9430 1.9699 1.9699 2.1093 2.1093 2.1216 2.1216 2.6992 2.6992 2.7369 2.7369 2.9502 2.9502 2.9779 2.9779 3.4233 3.4233 3.4846 3.4846 3.7296 3.7296 3.7976 3.7976 4.2309 4.2309 4.2488 4.2488 6.9029 6.9029 6.9251 6.9251 7.0362 7.0362 7.0419 7.0419 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 42486 PWs) bands (ev): -42.3377 -42.3377 -42.3376 -42.3376 -42.3375 -42.3375 -42.3347 -42.3347 -42.3347 -42.3347 -42.3346 -42.3346 -42.0160 -42.0160 -42.0158 -42.0158 -42.0157 -42.0157 -42.0131 -42.0131 -42.0129 -42.0129 -42.0129 -42.0129 -5.8701 -5.8701 -5.7723 -5.7723 -5.3033 -5.3033 -3.5283 -3.5283 -3.3712 -3.3712 -3.1663 -3.1663 0.1062 0.1062 0.1113 0.1113 0.2557 0.2557 0.4901 0.4901 0.9232 0.9232 1.1595 1.1595 1.7733 1.7733 2.0301 2.0301 2.1307 2.1307 2.3313 2.3313 2.9479 2.9479 3.0516 3.0516 3.5166 3.5166 3.5385 3.5385 4.1809 4.1809 5.6609 5.6609 5.7242 5.7242 6.6761 6.6761 6.7966 6.7966 6.8632 6.8632 6.9448 6.9448 7.0588 7.0588 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 0.0025 0.0025 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 = 0.0000-0.5774 0.3044 ( 42562 PWs) bands (ev): -42.3372 -42.3372 -42.3372 -42.3372 -42.3371 -42.3371 -42.3352 -42.3352 -42.3351 -42.3351 -42.3350 -42.3350 -42.0155 -42.0155 -42.0153 -42.0153 -42.0153 -42.0153 -42.0135 -42.0135 -42.0133 -42.0133 -42.0133 -42.0133 -5.7092 -5.7092 -5.6178 -5.6178 -5.1069 -5.1068 -4.0042 -4.0039 -3.8982 -3.8979 -3.6809 -3.6808 0.2861 0.2887 0.9562 0.9665 1.0681 1.1195 1.1546 1.1640 1.3101 1.3435 1.4029 1.4271 1.7237 1.7512 2.0373 2.0517 2.2294 2.2410 2.2996 2.3002 2.5794 2.5803 2.7202 2.7416 3.2346 3.2683 3.4921 3.5010 3.5812 3.6504 5.8045 5.8097 5.8258 5.8290 5.9545 6.0654 6.0728 6.1006 6.4629 6.5083 6.8512 6.8599 7.0405 7.0926 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 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 = 0.0000-0.5774-0.6087 ( 42572 PWs) bands (ev): -42.3362 -42.3362 -42.3362 -42.3362 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.0145 -42.0145 -42.0145 -42.0145 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -5.4172 -5.4172 -5.4171 -5.4171 -4.5704 -4.5704 -4.5703 -4.5703 -4.4062 -4.4062 -4.4060 -4.4060 0.7846 0.7846 0.7945 0.7945 1.5078 1.5078 1.5103 1.5103 1.9276 1.9276 1.9317 1.9317 2.4357 2.4357 2.5528 2.5528 2.5966 2.5966 2.6704 2.6704 2.7798 2.7798 2.8596 2.8596 3.0927 3.0927 3.1790 3.1790 3.7097 3.7097 3.8089 3.8089 4.1345 4.1345 4.1764 4.1764 5.9590 5.9590 5.9637 5.9637 7.3898 7.3898 7.4461 7.4461 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 0.0690 0.0690 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 42484 PWs) bands (ev): -42.3377 -42.3377 -42.3376 -42.3376 -42.3375 -42.3375 -42.3347 -42.3347 -42.3347 -42.3347 -42.3346 -42.3346 -42.0159 -42.0159 -42.0158 -42.0158 -42.0157 -42.0157 -42.0131 -42.0131 -42.0129 -42.0129 -42.0129 -42.0129 -5.8792 -5.8792 -5.7594 -5.7594 -5.3077 -5.3077 -3.5288 -3.5288 -3.3707 -3.3707 -3.1663 -3.1663 0.1035 0.1035 0.2277 0.2277 0.3873 0.3873 0.4840 0.4840 0.4956 0.4956 1.2008 1.2008 1.8036 1.8036 1.9679 1.9679 2.3978 2.3978 2.4389 2.4389 2.8227 2.8227 3.1180 3.1180 3.4245 3.4245 3.5181 3.5181 4.2340 4.2340 5.6280 5.6280 5.9900 5.9900 6.0972 6.0972 6.1450 6.1450 6.8411 6.8411 6.9001 6.9001 6.9347 6.9348 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 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 0.0000 0.0000 k = 0.2500 0.4330 0.3044 ( 42507 PWs) bands (ev): -42.3372 -42.3372 -42.3371 -42.3371 -42.3371 -42.3371 -42.3352 -42.3352 -42.3351 -42.3351 -42.3350 -42.3350 -42.0155 -42.0155 -42.0153 -42.0153 -42.0153 -42.0153 -42.0135 -42.0135 -42.0133 -42.0133 -42.0133 -42.0133 -5.7172 -5.7172 -5.6069 -5.6069 -5.1101 -5.1101 -4.0165 -4.0163 -3.8748 -3.8746 -3.6928 -3.6927 0.5434 0.5451 0.6166 0.6194 1.0500 1.0550 1.1090 1.1390 1.3669 1.3753 1.4130 1.4360 1.8508 1.8707 2.0005 2.0465 2.1415 2.1588 2.2452 2.2689 2.6125 2.6163 2.8076 2.8176 3.3035 3.3512 3.4106 3.4210 3.8069 3.8134 5.7772 5.7860 5.9961 6.0442 6.0457 6.0653 6.1133 6.1187 6.3550 6.3725 6.4391 6.4942 6.5300 6.5348 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 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 = 0.2500 0.4330-0.6087 ( 42514 PWs) bands (ev): -42.3362 -42.3362 -42.3362 -42.3362 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.3361 -42.0145 -42.0145 -42.0145 -42.0145 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -42.0143 -5.4177 -5.4177 -5.4176 -5.4176 -4.5616 -4.5615 -4.5615 -4.5614 -4.4154 -4.4153 -4.4152 -4.4151 1.0033 1.0033 1.0134 1.0260 1.1560 1.1580 1.1662 1.1834 1.8818 1.9032 1.9159 1.9322 2.4678 2.5189 2.5202 2.5283 2.5766 2.6405 2.6499 2.6565 2.9241 2.9485 2.9606 2.9661 3.2205 3.2405 3.2576 3.2593 3.7300 3.7309 3.7578 3.7743 4.1155 4.1226 4.1483 4.1512 6.4126 6.4154 6.4157 6.4218 6.4733 6.4902 6.4964 6.5006 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 0.2312 0.1508 0.0263 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0991 ev ! total energy = -298.52756205 Ry Harris-Foulkes estimate = -298.52756205 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -90.02377330 Ry hartree contribution = 49.09837447 Ry xc contribution = -117.39634416 Ry ewald contribution = -140.20562454 Ry smearing contrib. (-TS) = -0.00019452 Ry convergence has been achieved in 10 iterations Writing output data file Li2Sb.save init_run : 11.70s CPU 7.22s WALL ( 1 calls) electrons : 201.99s CPU 128.34s WALL ( 1 calls) Called by init_run: wfcinit : 10.16s CPU 6.29s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 156.00s CPU 104.07s WALL ( 11 calls) sum_band : 40.35s CPU 21.03s WALL ( 11 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.43s CPU 0.22s WALL ( 11 calls) newd : 4.99s CPU 2.89s WALL ( 11 calls) mix_rho : 0.31s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.24s CPU 0.66s WALL ( 276 calls) cegterg : 143.13s CPU 97.45s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.52s CPU 1.79s WALL ( 132 calls) addusdens : 2.04s CPU 1.38s WALL ( 11 calls) Called by *egterg: h_psi : 118.36s CPU 74.27s WALL ( 645 calls) s_psi : 6.86s CPU 5.35s WALL ( 645 calls) g_psi : 0.17s CPU 0.13s WALL ( 501 calls) cdiaghg : 11.20s CPU 10.66s WALL ( 621 calls) cegterg:over : 3.85s CPU 3.82s WALL ( 501 calls) cegterg:upda : 4.89s CPU 4.07s WALL ( 501 calls) cegterg:last : 1.18s CPU 1.19s WALL ( 132 calls) cdiaghg:chol : 0.45s CPU 0.50s WALL ( 621 calls) cdiaghg:inve : 0.28s CPU 0.31s WALL ( 621 calls) cdiaghg:para : 0.70s CPU 0.63s WALL ( 1242 calls) Called by h_psi: h_psi:vloc : 102.29s CPU 62.13s WALL ( 645 calls) h_psi:vnl : 15.69s CPU 11.88s WALL ( 645 calls) add_vuspsi : 7.73s CPU 5.89s WALL ( 645 calls) General routines calbec : 13.16s CPU 8.64s WALL ( 777 calls) fft : 0.86s CPU 0.44s WALL ( 211 calls) fftw : 122.98s CPU 71.89s WALL ( 139660 calls) Parallel routines fft_scatter : 56.82s CPU 37.33s WALL ( 139871 calls) PWSCF : 3m42.26s CPU 2m29.00s WALL This run was terminated on: 17:15:21 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=