Program PWSCF v.5.1.1 starts on 30Nov2015 at 2:40:45 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 112 112 29 6158 6158 853 Max 113 113 30 6162 6162 860 Sum 5377 5377 1429 295691 295691 41131 bravais-lattice index = 14 lattice parameter (alat) = 13.7687 a.u. unit-cell volume = 2099.7991 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 13.768733 celldm(2)= 1.000000 celldm(3)= 0.928892 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 0.928892 ) 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 1.076551 ) PseudoPot. # 1 for Li read from file: /home/autes/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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Li 3.00 6.94100 Li( 1.00) Sc 11.00 44.95590 Sc( 1.00) I 7.00 126.90450 I( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 ) ( 0.4644460 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) ( -0.4644460 ) 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 ) ( 0.4644460 ) 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 ) ( 0.4644460 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 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 ) ( -0.4644460 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 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 ) ( -0.4644460 ) 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: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 0.2691379), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5382757), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2691379), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5382757), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2691379), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5382757), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2691379), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5382757), 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: 295691 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.01 Mb ( 1572, 84) NL pseudopotentials 2.30 Mb ( 786, 192) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6160) G-vector shells 0.02 Mb ( 2859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.06 Mb ( 1572, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.49 Mb ( 192, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 69.98518, renormalised to 70.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 43.1 secs per-process dynamical memory: 85.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 4.1 total cpu time spent up to now is 95.8 secs total energy = -364.22571919 Ry Harris-Foulkes estimate = -364.28778785 Ry estimated scf accuracy < 0.17198738 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 4.4 total cpu time spent up to now is 119.5 secs total energy = -364.25215648 Ry Harris-Foulkes estimate = -364.25828987 Ry estimated scf accuracy < 0.03116801 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 4.6 total cpu time spent up to now is 139.7 secs total energy = -364.25418647 Ry Harris-Foulkes estimate = -364.25474378 Ry estimated scf accuracy < 0.00993278 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 6.8 total cpu time spent up to now is 169.3 secs total energy = -364.25521501 Ry Harris-Foulkes estimate = -364.25606263 Ry estimated scf accuracy < 0.00215495 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 6.3 total cpu time spent up to now is 210.8 secs total energy = -364.25546408 Ry Harris-Foulkes estimate = -364.25677013 Ry estimated scf accuracy < 0.00343204 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 4.9 total cpu time spent up to now is 239.6 secs total energy = -364.25609878 Ry Harris-Foulkes estimate = -364.25611132 Ry estimated scf accuracy < 0.00005375 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 4.8 total cpu time spent up to now is 272.9 secs total energy = -364.25611841 Ry Harris-Foulkes estimate = -364.25612670 Ry estimated scf accuracy < 0.00001839 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 4.2 total cpu time spent up to now is 300.1 secs total energy = -364.25612295 Ry Harris-Foulkes estimate = -364.25612329 Ry estimated scf accuracy < 0.00000125 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 4.3 total cpu time spent up to now is 329.9 secs total energy = -364.25612327 Ry Harris-Foulkes estimate = -364.25612327 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.28E-11, avg # of iterations = 4.6 total cpu time spent up to now is 361.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37097 PWs) bands (ev): -43.8856 -43.8856 -43.8720 -43.8720 -41.6161 -41.6161 -41.6142 -41.6142 -22.9283 -22.9283 -22.9241 -22.9241 -22.5025 -22.5025 -22.4774 -22.4774 -22.3297 -22.3297 -22.1862 -22.1862 -8.2021 -8.2021 -7.5072 -7.5072 -7.4629 -7.4629 -7.4622 -7.4622 -7.3995 -7.3995 -7.3978 -7.3978 0.3095 0.3095 0.3276 0.3276 0.9125 0.9125 1.2173 1.2173 1.3423 1.3423 1.4839 1.4839 1.9090 1.9090 2.0582 2.0582 2.0653 2.0653 2.1217 2.1217 2.2982 2.2982 2.4668 2.4668 2.6711 2.6711 2.8334 2.8334 2.9461 2.9461 3.2365 3.2365 4.0883 4.0883 4.1254 4.1254 6.2320 6.2320 7.3616 7.3616 7.4127 7.4127 7.6493 7.6493 7.6527 7.6527 7.8176 7.8176 7.8219 7.8219 7.9833 7.9833 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 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 0.2691 ( 37097 PWs) bands (ev): -43.8836 -43.8836 -43.8740 -43.8740 -41.6158 -41.6158 -41.6145 -41.6145 -22.9268 -22.9268 -22.9239 -22.9239 -22.4989 -22.4989 -22.4811 -22.4811 -22.3099 -22.3099 -22.2083 -22.2083 -8.1122 -8.1122 -7.6233 -7.6233 -7.4525 -7.4525 -7.4517 -7.4516 -7.4077 -7.4077 -7.4061 -7.4060 0.4638 0.4638 0.6615 0.6615 0.8294 0.8423 1.0384 1.0739 1.0739 1.1017 1.3938 1.3938 1.5419 1.5419 1.9079 1.9079 2.3252 2.3336 2.3336 2.4259 2.4259 2.5050 2.5382 2.6114 2.6114 2.6328 2.8547 2.8547 3.0432 3.0432 3.4395 3.4515 3.6498 3.6498 3.9866 4.0029 6.5348 6.5348 7.3235 7.3453 7.3747 7.3747 7.4657 7.4826 7.4828 7.4828 7.8557 7.8557 8.0896 8.0896 8.0958 8.1061 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 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 0.0000-0.5383 ( 37074 PWs) bands (ev): -43.8788 -43.8788 -43.8788 -43.8788 -41.6152 -41.6152 -41.6152 -41.6152 -22.9245 -22.9245 -22.9245 -22.9245 -22.4900 -22.4900 -22.4900 -22.4900 -22.2603 -22.2603 -22.2603 -22.2603 -7.8805 -7.8805 -7.8805 -7.8805 -7.4290 -7.4290 -7.4290 -7.4290 -7.4277 -7.4277 -7.4276 -7.4276 0.7812 0.7812 0.7812 0.7812 0.8167 0.8167 0.8361 0.8361 1.2742 1.2742 1.2742 1.2742 1.5971 1.5971 1.5971 1.5971 2.1439 2.1439 2.1439 2.1439 2.6273 2.6273 2.6741 2.6741 2.7018 2.7018 2.7018 2.7018 3.4021 3.4021 3.4021 3.4021 3.7878 3.7878 3.8087 3.8087 7.1791 7.1791 7.1791 7.1791 7.2894 7.2894 7.2968 7.2968 7.3183 7.3183 7.3183 7.3183 8.6914 8.6914 8.6914 8.6915 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 37053 PWs) bands (ev): -43.8856 -43.8856 -43.8720 -43.8720 -41.6161 -41.6161 -41.6142 -41.6142 -22.9283 -22.9283 -22.9241 -22.9241 -22.5025 -22.5025 -22.4774 -22.4774 -22.3297 -22.3297 -22.1862 -22.1862 -8.1124 -8.1124 -7.5760 -7.5760 -7.5120 -7.5120 -7.4781 -7.4781 -7.4029 -7.4029 -7.3778 -7.3778 0.3971 0.3971 0.4462 0.4462 0.9569 0.9569 1.0631 1.0631 1.2271 1.2271 1.7200 1.7200 1.8464 1.8464 2.0167 2.0167 2.1602 2.1602 2.3095 2.3095 2.4167 2.4167 2.4880 2.4880 2.5898 2.5898 2.6727 2.6727 3.0679 3.0679 3.2068 3.2068 3.6210 3.6210 3.9631 3.9631 6.1848 6.1848 7.1472 7.1472 7.3392 7.3392 7.6185 7.6185 7.6294 7.6294 7.8388 7.8388 8.0880 8.0880 8.3431 8.3431 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 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 0.2691 ( 37064 PWs) bands (ev): -43.8836 -43.8836 -43.8740 -43.8740 -41.6158 -41.6158 -41.6145 -41.6145 -22.9268 -22.9268 -22.9239 -22.9239 -22.4989 -22.4989 -22.4811 -22.4811 -22.3099 -22.3099 -22.2083 -22.2083 -8.0283 -8.0283 -7.5805 -7.5804 -7.5484 -7.5484 -7.4931 -7.4931 -7.4174 -7.4173 -7.4108 -7.4108 0.4406 0.4424 0.6898 0.6966 0.8425 0.8696 0.9273 0.9304 0.9989 1.1070 1.6829 1.6980 1.8193 1.8216 2.0160 2.1280 2.1757 2.2158 2.2595 2.3365 2.4173 2.4340 2.5395 2.6099 2.7240 2.7386 2.8372 2.8442 3.0983 3.1222 3.2329 3.2464 3.4492 3.4616 3.8010 3.8180 6.5362 6.5365 7.1651 7.1744 7.3123 7.3148 7.4408 7.4496 7.4588 7.4612 7.9698 7.9802 8.0638 8.0709 8.0930 8.0933 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 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 0.2887-0.5383 ( 37050 PWs) bands (ev): -43.8788 -43.8788 -43.8788 -43.8788 -41.6152 -41.6152 -41.6152 -41.6152 -22.9245 -22.9245 -22.9245 -22.9245 -22.4900 -22.4900 -22.4900 -22.4900 -22.2603 -22.2603 -22.2603 -22.2603 -7.8134 -7.8134 -7.8134 -7.8133 -7.4831 -7.4829 -7.4825 -7.4823 -7.4529 -7.4528 -7.4524 -7.4522 0.5571 0.5739 0.5744 0.5860 0.8316 0.8693 0.8766 0.8812 1.4901 1.4910 1.4921 1.4947 1.6658 1.6844 1.6963 1.7228 2.2909 2.3468 2.3916 2.4031 2.5656 2.6125 2.6175 2.6358 2.6994 2.7358 2.7492 2.8061 3.2098 3.2362 3.2566 3.3120 3.5577 3.5760 3.6007 3.6392 7.1629 7.1663 7.1732 7.1751 7.2517 7.2559 7.2566 7.2678 7.3713 7.3789 7.3843 7.3909 8.3561 8.3732 8.3763 8.3864 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 37060 PWs) bands (ev): -43.8856 -43.8856 -43.8720 -43.8720 -41.6161 -41.6161 -41.6142 -41.6142 -22.9283 -22.9283 -22.9241 -22.9241 -22.5026 -22.5026 -22.4774 -22.4774 -22.3297 -22.3297 -22.1862 -22.1862 -7.9524 -7.9524 -7.7542 -7.7542 -7.5408 -7.5408 -7.4465 -7.4465 -7.4127 -7.4127 -7.3803 -7.3803 0.4353 0.4353 0.6684 0.6684 1.0304 1.0304 1.0660 1.0660 1.2678 1.2678 1.6343 1.6343 1.7839 1.7839 1.9076 1.9076 2.0107 2.0107 2.2670 2.2670 2.4048 2.4048 2.5214 2.5214 2.7323 2.7323 2.8737 2.8737 2.9637 2.9637 3.1916 3.1916 3.6663 3.6663 3.7300 3.7300 6.0867 6.0867 6.8345 6.8345 7.2784 7.2784 7.5857 7.5857 7.6092 7.6092 7.8372 7.8372 8.4173 8.4173 8.4265 8.4265 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 0.9999 0.9999 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 0.2691 ( 37066 PWs) bands (ev): -43.8836 -43.8836 -43.8740 -43.8740 -41.6158 -41.6158 -41.6145 -41.6145 -22.9268 -22.9268 -22.9239 -22.9239 -22.4989 -22.4989 -22.4811 -22.4811 -22.3099 -22.3099 -22.2083 -22.2083 -7.8770 -7.8766 -7.7102 -7.7099 -7.5223 -7.5223 -7.5023 -7.5017 -7.4628 -7.4622 -7.4303 -7.4302 0.4101 0.4133 0.7163 0.7356 0.8227 0.8837 1.0070 1.1188 1.1743 1.2381 1.5677 1.6374 1.8237 1.8837 1.9932 2.0065 2.1154 2.1644 2.2877 2.3052 2.4672 2.5023 2.5737 2.6844 2.7438 2.7810 2.8714 2.9463 2.9602 3.0514 3.2339 3.3337 3.4512 3.5173 3.6227 3.6277 6.4810 6.4834 6.9162 6.9241 7.2671 7.2674 7.3942 7.3984 7.4219 7.4275 7.9974 8.0066 8.2472 8.2508 8.3744 8.3760 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 0.9594 0.9295 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 = 0.0000-0.5774-0.5383 ( 37068 PWs) bands (ev): -43.8788 -43.8788 -43.8788 -43.8788 -41.6152 -41.6152 -41.6152 -41.6152 -22.9246 -22.9246 -22.9246 -22.9246 -22.4900 -22.4900 -22.4900 -22.4900 -22.2603 -22.2603 -22.2603 -22.2603 -7.6872 -7.6872 -7.6865 -7.6865 -7.5998 -7.5998 -7.5991 -7.5991 -7.4741 -7.4741 -7.4740 -7.4740 0.4972 0.4972 0.5026 0.5026 0.9810 0.9810 1.0242 1.0242 1.2319 1.2319 1.2612 1.2612 2.0902 2.0902 2.1441 2.1441 2.2469 2.2469 2.4064 2.4064 2.5077 2.5077 2.6111 2.6111 2.8516 2.8516 2.9709 2.9709 3.1773 3.1773 3.1997 3.1997 3.3768 3.3768 3.4593 3.4593 7.1132 7.1132 7.1154 7.1154 7.2473 7.2473 7.2479 7.2479 7.3402 7.3402 7.3432 7.3432 8.2191 8.2192 8.2274 8.2274 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 37092 PWs) bands (ev): -43.8856 -43.8856 -43.8720 -43.8720 -41.6161 -41.6161 -41.6142 -41.6142 -22.9283 -22.9283 -22.9241 -22.9241 -22.5026 -22.5026 -22.4774 -22.4774 -22.3297 -22.3297 -22.1862 -22.1862 -7.9677 -7.9675 -7.6862 -7.6848 -7.6145 -7.6128 -7.4491 -7.4490 -7.3946 -7.3945 -7.3769 -7.3768 0.5626 0.5684 0.6439 0.6599 0.9546 0.9742 1.0709 1.0986 1.1306 1.2444 1.5241 1.6466 1.7152 1.7237 1.7471 1.8188 2.0059 2.0475 2.3168 2.3791 2.5555 2.5818 2.5865 2.6125 2.7247 2.7300 2.7469 2.8759 2.9491 2.9993 3.1361 3.2960 3.5835 3.6180 3.7746 3.7855 6.0700 6.0759 6.9250 6.9367 7.1358 7.1659 7.5907 7.5913 7.6038 7.6039 8.0639 8.0665 8.2154 8.2178 8.6243 8.6292 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 0.9253 0.8390 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 0.2691 ( 37074 PWs) bands (ev): -43.8836 -43.8836 -43.8740 -43.8740 -41.6158 -41.6158 -41.6145 -41.6145 -22.9268 -22.9268 -22.9239 -22.9239 -22.4989 -22.4989 -22.4811 -22.4811 -22.3099 -22.3099 -22.2083 -22.2083 -7.8928 -7.8926 -7.6476 -7.6464 -7.5827 -7.5813 -7.5149 -7.5146 -7.4412 -7.4408 -7.4270 -7.4266 0.5075 0.5190 0.7441 0.7911 0.8465 0.8808 0.9285 0.9471 1.0641 1.1721 1.6012 1.6444 1.7764 1.8306 1.9064 1.9579 2.1240 2.2007 2.3349 2.3632 2.4094 2.4725 2.6656 2.6864 2.7397 2.8341 2.8985 2.9221 3.0280 3.1262 3.2537 3.3299 3.4035 3.4666 3.6904 3.7247 6.4639 6.4691 6.9744 6.9902 7.1605 7.1914 7.3882 7.4000 7.4217 7.4364 8.0650 8.0697 8.1062 8.1201 8.2798 8.2833 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 0.2470 0.0931 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 0.4330-0.5383 ( 37046 PWs) bands (ev): -43.8788 -43.8788 -43.8788 -43.8788 -41.6152 -41.6152 -41.6152 -41.6152 -22.9245 -22.9245 -22.9245 -22.9245 -22.4900 -22.4900 -22.4900 -22.4900 -22.2603 -22.2603 -22.2603 -22.2603 -7.7051 -7.7051 -7.7048 -7.7048 -7.5514 -7.5514 -7.5505 -7.5505 -7.5051 -7.5051 -7.5042 -7.5042 0.6118 0.6118 0.6321 0.6321 0.8234 0.8234 0.8550 0.8550 1.2391 1.2391 1.2698 1.2698 2.0323 2.0323 2.1367 2.1367 2.3103 2.3103 2.4214 2.4214 2.4628 2.4628 2.6503 2.6503 2.8374 2.8374 2.9882 2.9882 3.1494 3.1494 3.2662 3.2662 3.4375 3.4375 3.4724 3.4724 7.0992 7.0992 7.1161 7.1161 7.2196 7.2196 7.2403 7.2403 7.3305 7.3305 7.3458 7.3458 8.2020 8.2020 8.2090 8.2090 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9592 ev ! total energy = -364.25612328 Ry Harris-Foulkes estimate = -364.25612329 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -168.97825387 Ry hartree contribution = 100.96245812 Ry xc contribution = -69.69638464 Ry ewald contribution = -226.54367369 Ry smearing contrib. (-TS) = -0.00026920 Ry convergence has been achieved in 10 iterations Writing output data file LiScI3.save init_run : 12.19s CPU 19.63s WALL ( 1 calls) electrons : 312.36s CPU 319.30s WALL ( 1 calls) Called by init_run: wfcinit : 8.79s CPU 9.78s WALL ( 1 calls) potinit : 0.79s CPU 1.94s WALL ( 1 calls) Called by electrons: c_bands : 273.09s CPU 276.61s WALL ( 11 calls) sum_band : 33.39s CPU 34.24s WALL ( 11 calls) v_of_rho : 0.66s CPU 1.40s WALL ( 11 calls) v_h : 0.12s CPU 0.13s WALL ( 11 calls) v_xc : 0.52s CPU 0.94s WALL ( 11 calls) newd : 5.39s CPU 5.52s WALL ( 11 calls) mix_rho : 0.52s CPU 1.79s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.86s WALL ( 276 calls) cegterg : 262.83s CPU 266.26s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.56s WALL ( 132 calls) addusdens : 2.47s CPU 2.53s WALL ( 11 calls) Called by *egterg: h_psi : 154.69s CPU 156.13s WALL ( 757 calls) s_psi : 13.12s CPU 13.26s WALL ( 757 calls) g_psi : 0.50s CPU 0.52s WALL ( 613 calls) cdiaghg : 42.61s CPU 42.69s WALL ( 733 calls) cegterg:over : 25.18s CPU 25.07s WALL ( 613 calls) cegterg:upda : 13.06s CPU 13.22s WALL ( 613 calls) cegterg:last : 5.28s CPU 5.32s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 122.64s CPU 123.33s WALL ( 757 calls) h_psi:vnl : 31.02s CPU 31.73s WALL ( 757 calls) add_vuspsi : 12.87s CPU 13.12s WALL ( 757 calls) General routines calbec : 23.48s CPU 23.87s WALL ( 889 calls) fft : 0.71s CPU 1.40s WALL ( 211 calls) fftw : 136.41s CPU 135.55s WALL ( 150472 calls) Parallel routines fft_scatter : 60.01s CPU 62.06s WALL ( 150683 calls) PWSCF : 5m40.44s CPU 6m20.75s WALL This run was terminated on: 2:47: 5 30Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=