Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:35 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 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 150 150 39 10488 10488 1391 Max 151 151 40 10493 10493 1395 Sum 10845 10845 2809 755333 755333 100293 bravais-lattice index = 14 lattice parameter (alat) = 18.1943 a.u. unit-cell volume = 5348.5343 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 18.194282 celldm(2)= 1.000000 celldm(3)= 0.888035 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.888035 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.126082 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Sr 10.00 87.62000 Sr( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4440174 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4440174 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4440174 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4440174 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4440174 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4440174 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4440174 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4440174 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3753606), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3753606), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3753606), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 755333 G-vectors FFT dimensions: ( 120, 120, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.91 Mb ( 2632, 172) NL pseudopotentials 10.44 Mb ( 1316, 520) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.08 Mb ( 10493) G-vector shells 0.04 Mb ( 4923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.63 Mb ( 2632, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.73 Mb ( 520, 2, 172) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 143.87194, renormalised to 144.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.2 total cpu time spent up to now is 57.4 secs total energy = -960.91816315 Ry Harris-Foulkes estimate = -961.33506710 Ry estimated scf accuracy < 0.60486396 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 7.7 total cpu time spent up to now is 85.6 secs total energy = -960.95845603 Ry Harris-Foulkes estimate = -961.63122510 Ry estimated scf accuracy < 1.85948493 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 4.3 total cpu time spent up to now is 108.7 secs total energy = -961.22473065 Ry Harris-Foulkes estimate = -961.23235458 Ry estimated scf accuracy < 0.01518695 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 8.7 total cpu time spent up to now is 139.6 secs total energy = -961.22983648 Ry Harris-Foulkes estimate = -961.23200638 Ry estimated scf accuracy < 0.00566161 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 3.5 total cpu time spent up to now is 160.6 secs total energy = -961.23091509 Ry Harris-Foulkes estimate = -961.23094857 Ry estimated scf accuracy < 0.00024737 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 4.2 total cpu time spent up to now is 185.4 secs total energy = -961.23097960 Ry Harris-Foulkes estimate = -961.23100510 Ry estimated scf accuracy < 0.00005964 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 205.6 secs total energy = -961.23098637 Ry Harris-Foulkes estimate = -961.23098836 Ry estimated scf accuracy < 0.00000447 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 3.5 total cpu time spent up to now is 228.6 secs total energy = -961.23098741 Ry Harris-Foulkes estimate = -961.23098756 Ry estimated scf accuracy < 0.00000045 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 4.2 total cpu time spent up to now is 250.4 secs total energy = -961.23098751 Ry Harris-Foulkes estimate = -961.23098752 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 3.3 total cpu time spent up to now is 273.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 94345 PWs) bands (ev): -42.3672 -42.3672 -42.3672 -42.3672 -42.3632 -42.3632 -42.3632 -42.3632 -42.2968 -42.2968 -42.2968 -42.2968 -42.2934 -42.2934 -42.2934 -42.2934 -31.9409 -31.9409 -31.9307 -31.9307 -31.9265 -31.9265 -31.9261 -31.9261 -31.9261 -31.9261 -31.9259 -31.9259 -31.9259 -31.9259 -31.9178 -31.9178 -31.9115 -31.9115 -31.9100 -31.9100 -31.9077 -31.9077 -31.9077 -31.9077 -14.7528 -14.7528 -14.7309 -14.7309 -14.7247 -14.7247 -14.7222 -14.7222 -14.7221 -14.7221 -14.7198 -14.7198 -14.7132 -14.7132 -14.7008 -14.7008 -14.7000 -14.7000 -14.6994 -14.6994 -14.6821 -14.6821 -14.6343 -14.6343 -13.6469 -13.6469 -13.6449 -13.6449 -13.6416 -13.6416 -13.6336 -13.6336 -13.6025 -13.6025 -13.5932 -13.5932 -13.5893 -13.5893 -13.5824 -13.5824 -13.5809 -13.5809 -13.5782 -13.5782 -13.5734 -13.5734 -13.5642 -13.5642 -13.5578 -13.5578 -13.5498 -13.5498 -13.5404 -13.5404 -13.5223 -13.5223 -13.5170 -13.5170 -13.5114 -13.5114 -13.5072 -13.5072 -13.5059 -13.5059 -13.4977 -13.4977 -13.4925 -13.4925 -13.4711 -13.4711 -13.4633 -13.4633 0.8425 0.8425 2.5037 2.5037 2.5197 2.5197 2.5398 2.5398 2.6205 2.6205 2.7521 2.7521 3.1625 3.1625 3.4344 3.4344 3.6041 3.6041 3.6921 3.6921 3.7076 3.7076 3.7098 3.7098 3.8384 3.8384 4.2448 4.2448 4.2593 4.2593 4.2653 4.2653 4.4332 4.4332 4.4573 4.4573 4.5773 4.5773 4.8815 4.8815 4.9160 4.9160 4.9697 4.9697 5.0447 5.0447 5.0492 5.0492 5.0980 5.0980 5.1278 5.1278 5.1632 5.1632 5.3825 5.3825 5.4918 5.4919 5.6067 5.6068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9792 0.9792 0.8892 0.8892 0.0012 0.0012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3754 ( 94420 PWs) bands (ev): -42.3672 -42.3672 -42.3672 -42.3672 -42.3632 -42.3632 -42.3632 -42.3632 -42.2968 -42.2968 -42.2968 -42.2968 -42.2934 -42.2934 -42.2934 -42.2934 -31.9385 -31.9385 -31.9327 -31.9327 -31.9296 -31.9296 -31.9272 -31.9272 -31.9259 -31.9259 -31.9259 -31.9259 -31.9214 -31.9214 -31.9186 -31.9186 -31.9111 -31.9111 -31.9103 -31.9103 -31.9078 -31.9078 -31.9078 -31.9078 -14.7495 -14.7495 -14.7396 -14.7396 -14.7233 -14.7233 -14.7183 -14.7183 -14.7172 -14.7172 -14.7121 -14.7121 -14.7120 -14.7120 -14.7078 -14.7078 -14.7030 -14.7030 -14.7024 -14.7024 -14.6695 -14.6695 -14.6453 -14.6453 -13.6466 -13.6466 -13.6390 -13.6390 -13.6331 -13.6331 -13.6314 -13.6314 -13.6044 -13.6044 -13.6006 -13.6006 -13.5996 -13.5996 -13.5878 -13.5878 -13.5787 -13.5787 -13.5701 -13.5701 -13.5696 -13.5696 -13.5587 -13.5587 -13.5576 -13.5576 -13.5417 -13.5417 -13.5319 -13.5319 -13.5314 -13.5314 -13.5201 -13.5201 -13.5121 -13.5121 -13.5083 -13.5083 -13.5024 -13.5024 -13.5013 -13.5013 -13.4917 -13.4917 -13.4840 -13.4840 -13.4699 -13.4699 1.1084 1.1084 1.8459 1.8459 2.7235 2.7235 2.7328 2.7328 2.7402 2.7402 2.8518 2.8518 3.1684 3.1684 3.2758 3.2758 3.2841 3.2841 3.4063 3.4063 3.7688 3.7688 3.7945 3.7945 4.1628 4.1628 4.2680 4.2680 4.2803 4.2803 4.3800 4.3800 4.4231 4.4231 4.4737 4.4737 4.4738 4.4738 4.7558 4.7558 4.9385 4.9385 5.0864 5.0864 5.0917 5.0917 5.1518 5.1518 5.2344 5.2344 5.3450 5.3450 5.4039 5.4039 5.4046 5.4046 5.4591 5.4591 5.5329 5.5330 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9901 0.9901 0.7072 0.7072 0.7052 0.7052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 94435 PWs) bands (ev): -42.3672 -42.3672 -42.3672 -42.3672 -42.3632 -42.3632 -42.3632 -42.3632 -42.2968 -42.2968 -42.2968 -42.2968 -42.2934 -42.2934 -42.2934 -42.2934 -31.9391 -31.9391 -31.9346 -31.9346 -31.9263 -31.9263 -31.9261 -31.9261 -31.9261 -31.9261 -31.9260 -31.9260 -31.9228 -31.9228 -31.9193 -31.9193 -31.9111 -31.9111 -31.9104 -31.9104 -31.9075 -31.9075 -31.9075 -31.9075 -14.7480 -14.7480 -14.7342 -14.7342 -14.7283 -14.7283 -14.7260 -14.7260 -14.7227 -14.7227 -14.7218 -14.7218 -14.7103 -14.7103 -14.7083 -14.7083 -14.6994 -14.6994 -14.6915 -14.6915 -14.6678 -14.6678 -14.6439 -14.6439 -13.6450 -13.6450 -13.6399 -13.6399 -13.6381 -13.6381 -13.6311 -13.6311 -13.6095 -13.6095 -13.6068 -13.6068 -13.6026 -13.6026 -13.5874 -13.5874 -13.5810 -13.5810 -13.5766 -13.5766 -13.5699 -13.5699 -13.5638 -13.5638 -13.5504 -13.5504 -13.5385 -13.5385 -13.5297 -13.5297 -13.5241 -13.5241 -13.5149 -13.5149 -13.5105 -13.5105 -13.5068 -13.5068 -13.5044 -13.5044 -13.4998 -13.4998 -13.4866 -13.4866 -13.4788 -13.4788 -13.4715 -13.4715 1.0545 1.0545 1.6579 1.6579 2.6484 2.6484 2.6724 2.6724 2.9076 2.9076 3.0911 3.0911 3.1865 3.1865 3.2666 3.2666 3.4241 3.4241 3.5453 3.5453 3.5706 3.5706 3.8729 3.8729 3.9633 3.9633 4.2233 4.2233 4.2520 4.2520 4.3817 4.3817 4.5972 4.5972 4.6109 4.6109 4.6933 4.6933 4.7243 4.7243 4.8085 4.8085 4.8553 4.8553 5.0309 5.0309 5.0926 5.0926 5.1322 5.1322 5.1526 5.1526 5.3143 5.3143 5.3953 5.3953 5.4032 5.4032 5.4626 5.4626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.0003 0.0003 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3754 ( 94420 PWs) bands (ev): -42.3672 -42.3672 -42.3672 -42.3672 -42.3632 -42.3632 -42.3632 -42.3632 -42.2968 -42.2968 -42.2968 -42.2968 -42.2934 -42.2934 -42.2934 -42.2934 -31.9369 -31.9369 -31.9331 -31.9331 -31.9317 -31.9317 -31.9294 -31.9294 -31.9240 -31.9240 -31.9230 -31.9230 -31.9221 -31.9221 -31.9199 -31.9199 -31.9109 -31.9109 -31.9106 -31.9106 -31.9076 -31.9076 -31.9075 -31.9075 -14.7456 -14.7456 -14.7380 -14.7380 -14.7337 -14.7337 -14.7311 -14.7311 -14.7143 -14.7143 -14.7123 -14.7123 -14.7091 -14.7091 -14.7069 -14.7069 -14.6976 -14.6976 -14.6881 -14.6881 -14.6696 -14.6696 -14.6536 -14.6536 -13.6506 -13.6506 -13.6439 -13.6439 -13.6264 -13.6264 -13.6202 -13.6202 -13.6111 -13.6111 -13.6044 -13.6044 -13.6001 -13.6001 -13.5908 -13.5908 -13.5786 -13.5786 -13.5743 -13.5743 -13.5675 -13.5675 -13.5548 -13.5548 -13.5499 -13.5499 -13.5381 -13.5381 -13.5348 -13.5348 -13.5265 -13.5265 -13.5219 -13.5219 -13.5161 -13.5161 -13.5128 -13.5128 -13.5035 -13.5035 -13.5000 -13.5000 -13.4937 -13.4937 -13.4800 -13.4800 -13.4720 -13.4720 1.3131 1.3131 1.8897 1.8897 2.0368 2.0368 2.5391 2.5391 2.8814 2.8814 2.9113 2.9113 3.3071 3.3071 3.3359 3.3359 3.4803 3.4803 3.4952 3.4952 3.7510 3.7510 3.8490 3.8490 3.8862 3.8862 4.0804 4.0804 4.2482 4.2482 4.4987 4.4987 4.6215 4.6215 4.6724 4.6724 4.8557 4.8557 4.8881 4.8881 4.9258 4.9258 5.0376 5.0376 5.0858 5.0858 5.1374 5.1374 5.1837 5.1837 5.2557 5.2557 5.3007 5.3008 5.3305 5.3305 5.4063 5.4063 5.4346 5.4346 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2765 0.2765 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 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 = 0.3333 0.3333-0.0000 ( 94386 PWs) bands (ev): -42.3672 -42.3672 -42.3672 -42.3672 -42.3632 -42.3632 -42.3632 -42.3632 -42.2968 -42.2968 -42.2968 -42.2968 -42.2934 -42.2934 -42.2934 -42.2934 -31.9379 -31.9379 -31.9355 -31.9355 -31.9270 -31.9270 -31.9265 -31.9265 -31.9261 -31.9261 -31.9261 -31.9261 -31.9215 -31.9215 -31.9200 -31.9200 -31.9109 -31.9109 -31.9106 -31.9106 -31.9074 -31.9074 -31.9073 -31.9073 -14.7457 -14.7457 -14.7381 -14.7381 -14.7287 -14.7287 -14.7269 -14.7269 -14.7253 -14.7253 -14.7234 -14.7234 -14.7125 -14.7125 -14.7104 -14.7104 -14.6902 -14.6902 -14.6769 -14.6769 -14.6716 -14.6716 -14.6524 -14.6524 -13.6483 -13.6483 -13.6436 -13.6436 -13.6351 -13.6351 -13.6308 -13.6308 -13.6138 -13.6138 -13.6085 -13.6085 -13.5928 -13.5928 -13.5871 -13.5871 -13.5820 -13.5820 -13.5744 -13.5744 -13.5660 -13.5660 -13.5588 -13.5588 -13.5451 -13.5451 -13.5424 -13.5424 -13.5325 -13.5325 -13.5254 -13.5254 -13.5192 -13.5192 -13.5180 -13.5180 -13.5123 -13.5123 -13.5075 -13.5075 -13.4893 -13.4893 -13.4860 -13.4860 -13.4786 -13.4786 -13.4705 -13.4705 1.2578 1.2578 1.7811 1.7811 1.9068 1.9068 2.3613 2.3613 3.0050 3.0050 3.2887 3.2887 3.3662 3.3662 3.5840 3.5840 3.6503 3.6503 3.6604 3.6604 3.7434 3.7434 3.8401 3.8401 3.9118 3.9118 3.9968 3.9968 4.0966 4.0966 4.1721 4.1721 4.5529 4.5529 4.6070 4.6070 4.6976 4.6976 4.8243 4.8243 4.9368 4.9368 4.9851 4.9851 5.0871 5.0871 5.1566 5.1566 5.1984 5.1984 5.2517 5.2517 5.2679 5.2679 5.3551 5.3551 5.3878 5.3879 5.4648 5.4649 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3754 ( 94413 PWs) bands (ev): -42.3672 -42.3672 -42.3672 -42.3672 -42.3632 -42.3632 -42.3632 -42.3632 -42.2968 -42.2968 -42.2968 -42.2968 -42.2934 -42.2934 -42.2934 -42.2934 -31.9361 -31.9361 -31.9342 -31.9342 -31.9306 -31.9306 -31.9281 -31.9281 -31.9267 -31.9267 -31.9242 -31.9242 -31.9208 -31.9208 -31.9197 -31.9197 -31.9109 -31.9109 -31.9107 -31.9107 -31.9074 -31.9074 -31.9073 -31.9073 -14.7465 -14.7465 -14.7422 -14.7422 -14.7334 -14.7334 -14.7252 -14.7252 -14.7237 -14.7237 -14.7190 -14.7190 -14.7013 -14.7013 -14.6999 -14.6999 -14.6919 -14.6919 -14.6806 -14.6806 -14.6749 -14.6749 -14.6611 -14.6611 -13.6552 -13.6552 -13.6516 -13.6516 -13.6183 -13.6183 -13.6161 -13.6161 -13.6098 -13.6098 -13.6031 -13.6031 -13.5929 -13.5929 -13.5879 -13.5879 -13.5817 -13.5817 -13.5743 -13.5743 -13.5657 -13.5657 -13.5595 -13.5595 -13.5545 -13.5545 -13.5408 -13.5408 -13.5324 -13.5324 -13.5266 -13.5266 -13.5258 -13.5258 -13.5191 -13.5191 -13.5136 -13.5136 -13.5048 -13.5048 -13.4952 -13.4952 -13.4908 -13.4908 -13.4791 -13.4791 -13.4738 -13.4738 1.5118 1.5118 2.0409 2.0409 2.1104 2.1104 2.2086 2.2086 2.5806 2.5806 2.7068 2.7068 2.7493 2.7493 3.1918 3.1918 3.7285 3.7285 3.9096 3.9096 4.0833 4.0833 4.1075 4.1075 4.2120 4.2120 4.2897 4.2897 4.3521 4.3521 4.4579 4.4579 4.5837 4.5837 4.6372 4.6372 4.7431 4.7431 4.8870 4.8870 4.8908 4.8908 4.9727 4.9727 5.0122 5.0122 5.1169 5.1169 5.1871 5.1871 5.2565 5.2565 5.3115 5.3115 5.3651 5.3651 5.4447 5.4447 5.4557 5.4558 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8849 0.8849 0.0007 0.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4857 ev ! total energy = -961.23098752 Ry Harris-Foulkes estimate = -961.23098752 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -391.17331939 Ry hartree contribution = 200.66720923 Ry xc contribution = -247.98842110 Ry ewald contribution = -522.73565363 Ry smearing contrib. (-TS) = -0.00080263 Ry convergence has been achieved in 10 iterations Writing output data file Sr3Li2.save init_run : 15.56s CPU 11.19s WALL ( 1 calls) electrons : 357.30s CPU 260.47s WALL ( 1 calls) Called by init_run: wfcinit : 12.83s CPU 9.40s WALL ( 1 calls) potinit : 0.52s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 268.36s CPU 213.17s WALL ( 11 calls) sum_band : 79.52s CPU 41.35s WALL ( 11 calls) v_of_rho : 0.81s CPU 0.43s WALL ( 11 calls) v_h : 0.07s CPU 0.04s WALL ( 11 calls) v_xc : 0.74s CPU 0.40s WALL ( 11 calls) newd : 8.57s CPU 5.35s WALL ( 11 calls) mix_rho : 0.58s CPU 0.31s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.09s CPU 1.10s WALL ( 138 calls) cegterg : 244.80s CPU 200.89s WALL ( 66 calls) Called by sum_band: sum_band:bec : 3.53s CPU 1.78s WALL ( 66 calls) addusdens : 5.80s CPU 3.60s WALL ( 11 calls) Called by *egterg: h_psi : 175.90s CPU 131.33s WALL ( 382 calls) s_psi : 14.31s CPU 14.29s WALL ( 382 calls) g_psi : 0.48s CPU 0.47s WALL ( 310 calls) cdiaghg : 19.76s CPU 19.85s WALL ( 370 calls) cegterg:over : 13.71s CPU 13.71s WALL ( 310 calls) cegterg:upda : 15.46s CPU 15.66s WALL ( 310 calls) cegterg:last : 4.50s CPU 4.51s WALL ( 66 calls) cdiaghg:chol : 0.99s CPU 1.05s WALL ( 370 calls) cdiaghg:inve : 0.77s CPU 0.76s WALL ( 370 calls) cdiaghg:para : 1.67s CPU 1.68s WALL ( 740 calls) Called by h_psi: h_psi:vloc : 145.81s CPU 101.52s WALL ( 382 calls) h_psi:vnl : 28.61s CPU 28.67s WALL ( 382 calls) add_vuspsi : 13.38s CPU 13.48s WALL ( 382 calls) General routines calbec : 30.89s CPU 23.18s WALL ( 448 calls) fft : 2.62s CPU 1.43s WALL ( 211 calls) fftw : 185.80s CPU 119.31s WALL ( 148132 calls) Parallel routines fft_scatter : 81.26s CPU 64.50s WALL ( 148343 calls) PWSCF : 6m28.47s CPU 4m51.00s WALL This run was terminated on: 17:17:26 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=