Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:25:30 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 209 209 55 11439 11439 1561 Max 210 210 56 11444 11444 1564 Sum 7555 7555 1993 411915 411915 56227 bravais-lattice index = 14 lattice parameter (alat) = 18.4947 a.u. unit-cell volume = 4262.2526 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 18.494748 celldm(2)= 1.000000 celldm(3)= 0.777971 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 0.777971 ) 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 1.285395 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for S read from file: /users/gautes/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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Co 17.00 58.93320 Co( 1.00) S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 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 0.4284651), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4284651), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4284651), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.4284651), wk = 0.2222222 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 411915 G-vectors FFT dimensions: ( 108, 108, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.07 Mb ( 2894, 228) NL pseudopotentials 16.52 Mb ( 1447, 748) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.09 Mb ( 11441) G-vector shells 0.04 Mb ( 4975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 40.27 Mb ( 2894, 912) Each subspace H/S matrix 0.79 Mb ( 228, 228) Each matrix 5.20 Mb ( 748, 2, 228) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 189.77317, renormalised to 190.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 60.9 secs total energy = -1435.10508247 Ry Harris-Foulkes estimate = -1436.76992242 Ry estimated scf accuracy < 2.29160016 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 5.4 total cpu time spent up to now is 108.7 secs total energy = -1433.98178582 Ry Harris-Foulkes estimate = -1437.73192711 Ry estimated scf accuracy < 11.53536978 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 3.1 total cpu time spent up to now is 148.3 secs total energy = -1432.57398632 Ry Harris-Foulkes estimate = -1437.89090766 Ry estimated scf accuracy < 53.88599704 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.0 total cpu time spent up to now is 187.0 secs total energy = -1436.06104015 Ry Harris-Foulkes estimate = -1436.26811164 Ry estimated scf accuracy < 2.95046934 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 217.3 secs total energy = -1436.14541432 Ry Harris-Foulkes estimate = -1436.47176367 Ry estimated scf accuracy < 7.20177452 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 1.0 total cpu time spent up to now is 247.3 secs total energy = -1436.15307761 Ry Harris-Foulkes estimate = -1436.20632202 Ry estimated scf accuracy < 1.04240524 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 277.4 secs total energy = -1436.15150471 Ry Harris-Foulkes estimate = -1436.17593350 Ry estimated scf accuracy < 0.25209876 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.1 total cpu time spent up to now is 308.9 secs total energy = -1436.15073181 Ry Harris-Foulkes estimate = -1436.16307941 Ry estimated scf accuracy < 0.97627172 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.0 total cpu time spent up to now is 338.9 secs total energy = -1436.14918985 Ry Harris-Foulkes estimate = -1436.15856857 Ry estimated scf accuracy < 0.22652414 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.4 total cpu time spent up to now is 370.4 secs total energy = -1436.15379100 Ry Harris-Foulkes estimate = -1436.16268186 Ry estimated scf accuracy < 1.86952678 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 400.5 secs total energy = -1436.15325702 Ry Harris-Foulkes estimate = -1436.15611793 Ry estimated scf accuracy < 0.48686602 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 430.4 secs total energy = -1436.15171874 Ry Harris-Foulkes estimate = -1436.15423560 Ry estimated scf accuracy < 0.23092780 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 460.5 secs total energy = -1436.15308816 Ry Harris-Foulkes estimate = -1436.15378472 Ry estimated scf accuracy < 0.06944536 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 490.6 secs total energy = -1436.15350538 Ry Harris-Foulkes estimate = -1436.15356542 Ry estimated scf accuracy < 0.00688306 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 7.6 total cpu time spent up to now is 528.3 secs total energy = -1436.15354890 Ry Harris-Foulkes estimate = -1436.15355104 Ry estimated scf accuracy < 0.00005874 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 4.7 total cpu time spent up to now is 564.8 secs total energy = -1436.15355504 Ry Harris-Foulkes estimate = -1436.15355483 Ry estimated scf accuracy < 0.00001578 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 596.0 secs total energy = -1436.15355572 Ry Harris-Foulkes estimate = -1436.15355605 Ry estimated scf accuracy < 0.00000349 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 628.1 secs total energy = -1436.15355583 Ry Harris-Foulkes estimate = -1436.15355591 Ry estimated scf accuracy < 0.00000025 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 666.5 secs total energy = -1436.15355588 Ry Harris-Foulkes estimate = -1436.15355593 Ry estimated scf accuracy < 0.00000022 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 698.5 secs total energy = -1436.15355590 Ry Harris-Foulkes estimate = -1436.15355591 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 730.2 secs total energy = -1436.15355591 Ry Harris-Foulkes estimate = -1436.15355591 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-12, avg # of iterations = 2.0 total cpu time spent up to now is 761.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 51539 PWs) bands (ev): -86.1677 -86.1677 -86.1676 -86.1676 -51.8526 -51.8526 -51.8525 -51.8525 -50.1201 -50.1201 -50.1200 -50.1200 -50.1176 -50.1176 -50.1175 -50.1175 -25.5071 -25.5071 -25.4974 -25.4974 -25.4967 -25.4967 -25.4967 -25.4967 -25.4954 -25.4954 -25.4954 -25.4954 -25.2598 -25.2598 -25.2567 -25.2567 -25.2567 -25.2567 -25.2502 -25.2502 -25.2436 -25.2436 -25.2436 -25.2436 -9.3298 -9.3298 -9.3140 -9.3140 -9.3007 -9.3007 -9.2653 -9.2653 -9.2508 -9.2508 -9.2494 -9.2494 -9.2021 -9.2021 -9.1845 -9.1845 -9.1433 -9.1433 -9.1290 -9.1290 -9.1182 -9.1182 -9.0772 -9.0772 -9.0293 -9.0293 -9.0056 -9.0056 -9.0015 -9.0015 -8.9851 -8.9851 -8.9535 -8.9535 -8.9459 -8.9459 -8.9143 -8.9143 -8.9069 -8.9069 -8.8750 -8.8750 -8.8534 -8.8534 -8.8336 -8.8336 -8.8327 -8.8327 -8.7474 -8.7474 -8.7301 -8.7301 -8.7213 -8.7213 -8.7131 -8.7131 -8.7062 -8.7062 -8.6839 -8.6839 -8.6545 -8.6545 -8.6494 -8.6494 -8.6298 -8.6298 -8.6009 -8.6009 -8.5795 -8.5795 -8.5793 -8.5793 -6.6861 -6.6861 -6.3628 -6.3628 -6.2631 -6.2631 -6.2483 -6.2483 -6.2460 -6.2460 -6.1977 -6.1977 -6.1745 -6.1745 -6.1701 -6.1701 1.4479 1.4479 1.4928 1.4928 2.2798 2.2798 2.2888 2.2888 2.4204 2.4204 2.4444 2.4444 2.4890 2.4890 2.5062 2.5062 2.5984 2.5984 2.6039 2.6039 2.6616 2.6616 2.6689 2.6689 2.7236 2.7236 2.7541 2.7541 2.7653 2.7653 2.9195 2.9195 2.9316 2.9316 2.9906 2.9906 3.3939 3.3939 3.4217 3.4217 3.4403 3.4403 3.4863 3.4863 3.5065 3.5065 3.6435 3.6435 4.9054 4.9054 4.9173 4.9173 4.9479 4.9479 4.9498 4.9498 5.1816 5.1816 5.2450 5.2450 5.2693 5.2693 5.3223 5.3223 5.3487 5.3487 5.3679 5.3679 6.0687 6.0687 7.7123 7.7123 7.8459 7.8459 8.2578 8.2578 8.2604 8.2604 8.3923 8.3923 8.4474 8.4474 8.4510 8.4510 8.9389 8.9389 9.0849 9.0849 9.4015 9.4015 9.4079 9.4079 9.4095 9.4095 9.4151 9.4151 9.5767 9.5767 9.5829 9.5829 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.8070 0.8070 0.4124 0.4124 0.0140 0.0140 0.0020 0.0020 0.0005 0.0005 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4285 ( 51509 PWs) bands (ev): -86.1676 -86.1676 -86.1675 -86.1675 -51.8526 -51.8526 -51.8525 -51.8525 -50.1201 -50.1201 -50.1200 -50.1200 -50.1175 -50.1175 -50.1175 -50.1175 -25.5046 -25.5046 -25.4998 -25.4998 -25.4964 -25.4964 -25.4964 -25.4964 -25.4957 -25.4957 -25.4957 -25.4957 -25.2574 -25.2574 -25.2535 -25.2535 -25.2535 -25.2535 -25.2526 -25.2526 -25.2469 -25.2469 -25.2469 -25.2469 -9.3166 -9.3166 -9.3042 -9.3042 -9.2968 -9.2968 -9.2770 -9.2770 -9.2713 -9.2713 -9.2704 -9.2704 -9.1693 -9.1693 -9.1618 -9.1618 -9.1368 -9.1368 -9.1361 -9.1361 -9.1322 -9.1322 -9.0791 -9.0791 -9.0299 -9.0299 -9.0054 -9.0054 -9.0042 -9.0042 -8.9687 -8.9687 -8.9659 -8.9659 -8.9536 -8.9536 -8.9006 -8.9006 -8.8982 -8.8982 -8.8632 -8.8632 -8.8535 -8.8535 -8.8425 -8.8425 -8.8411 -8.8411 -8.7441 -8.7441 -8.7364 -8.7364 -8.7008 -8.7008 -8.6986 -8.6986 -8.6906 -8.6906 -8.6673 -8.6673 -8.6652 -8.6652 -8.6594 -8.6594 -8.6405 -8.6405 -8.6265 -8.6265 -8.6074 -8.6074 -8.6027 -8.6027 -6.5781 -6.5781 -6.4103 -6.4103 -6.2639 -6.2639 -6.2390 -6.2390 -6.2280 -6.2280 -6.2252 -6.2252 -6.1910 -6.1910 -6.1873 -6.1873 1.4569 1.4569 1.4939 1.4939 2.3002 2.3002 2.3061 2.3061 2.4041 2.4041 2.4044 2.4044 2.4118 2.4118 2.4892 2.4892 2.6039 2.6039 2.6103 2.6103 2.6251 2.6251 2.6274 2.6274 2.7656 2.7656 2.8141 2.8141 2.8228 2.8228 2.8340 2.8340 2.9019 2.9019 2.9066 2.9066 3.4542 3.4542 3.4860 3.4860 3.4878 3.4878 3.4946 3.4946 3.5122 3.5122 3.5921 3.5921 4.8755 4.8755 4.8887 4.8887 4.8955 4.8955 4.9058 4.9058 5.1971 5.1971 5.2144 5.2144 5.2716 5.2716 5.3045 5.3045 5.3135 5.3135 5.3507 5.3507 6.5699 6.5699 7.1627 7.1627 8.2152 8.2152 8.4037 8.4037 8.4053 8.4053 8.5721 8.5721 8.5742 8.5742 8.8611 8.8611 8.9736 8.9736 9.2124 9.2124 9.2858 9.2858 9.2907 9.2907 9.3669 9.3669 9.4388 9.4388 9.4452 9.4452 9.5516 9.5516 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 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9.2805 9.2813 9.3245 9.3257 9.3424 9.3436 9.4667 9.4676 9.4777 9.4792 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 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2.7606 2.7606 2.8712 2.8737 2.8737 2.8781 2.9290 2.9290 3.3868 3.3868 3.3941 3.3954 3.4107 3.4107 3.4598 3.4688 3.4780 3.4780 3.5191 3.5191 4.8800 4.8800 4.9073 4.9073 4.9203 4.9282 4.9427 4.9427 5.0754 5.0754 5.1989 5.2025 5.2026 5.2157 5.2930 5.2971 5.2971 5.3117 5.3117 5.3202 6.8477 6.8477 7.8529 7.8529 7.8536 7.8565 7.8613 7.8613 8.5992 8.5992 8.6199 8.6243 8.6243 8.6244 8.7026 8.7029 8.7029 8.7039 8.8862 8.8862 9.0085 9.0085 9.4186 9.4227 9.4228 9.4230 9.5469 9.5553 9.5574 9.5574 9.6086 9.6087 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 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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 0.5774 0.4285 ( 51504 PWs) bands (ev): -86.1676 -86.1676 -86.1675 -86.1675 -51.8526 -51.8526 -51.8525 -51.8525 -50.1201 -50.1201 -50.1200 -50.1200 -50.1175 -50.1175 -50.1175 -50.1175 -25.5014 -25.5014 -25.4989 -25.4989 -25.4989 -25.4989 -25.4983 -25.4983 -25.4956 -25.4956 -25.4956 -25.4956 -25.2577 -25.2577 -25.2577 -25.2577 -25.2535 -25.2535 -25.2475 -25.2475 -25.2475 -25.2475 -25.2469 -25.2469 -9.3349 -9.3258 -9.3096 -9.3096 -9.3044 -9.2789 -9.2789 -9.2719 -9.2633 -9.2633 -9.2448 -9.2448 -9.1973 -9.1973 -9.1770 -9.1537 -9.1459 -9.1459 -9.1139 -9.1139 -9.0947 -9.0734 -9.0734 -9.0549 -9.0372 -9.0372 -9.0133 -9.0050 -8.9970 -8.9970 -8.9878 -8.9857 -8.9857 -8.9773 -8.9755 -8.9755 -8.9385 -8.9028 -8.9028 -8.8892 -8.8711 -8.8711 -8.8551 -8.8551 -8.8366 -8.8282 -8.8282 -8.8137 -8.7465 -8.7465 -8.7275 -8.7189 -8.7118 -8.7118 -8.7010 -8.7010 -8.6969 -8.6864 -8.6826 -8.6826 -8.6748 -8.6604 -8.6600 -8.6600 -8.6432 -8.6432 -8.6383 -8.6098 -8.6079 -8.6079 -8.6004 -8.6004 -6.4476 -6.4460 -6.4458 -6.4458 -6.2837 -6.2837 -6.2568 -6.2568 -6.2435 -6.2428 -6.2427 -6.2425 -6.2003 -6.1989 -6.1982 -6.1982 1.5520 1.5522 1.5544 1.5545 2.3218 2.3218 2.3537 2.3537 2.4054 2.4055 2.4059 2.4060 2.4639 2.4699 2.4725 2.4725 2.5223 2.5223 2.5968 2.5968 2.6044 2.6102 2.6634 2.6634 2.6702 2.6759 2.6866 2.6866 2.8158 2.8158 2.9015 2.9015 2.9643 2.9643 2.9651 2.9664 3.3879 3.3879 3.3911 3.3912 3.4707 3.4707 3.4926 3.4963 3.5115 3.5116 3.5165 3.5165 4.8337 4.8337 4.8602 4.8602 4.8732 4.8743 4.8942 4.8942 5.1640 5.1640 5.1726 5.1857 5.1857 5.1909 5.2760 5.2760 5.3153 5.3163 5.3163 5.3342 7.0083 7.0083 7.4596 7.4596 8.3014 8.3040 8.3076 8.3076 8.6336 8.6348 8.6359 8.6359 8.8349 8.8377 8.8377 8.8379 8.9059 8.9059 8.9075 8.9075 9.1987 9.2012 9.2013 9.2045 9.3577 9.3577 9.4139 9.4175 9.4175 9.4188 9.6231 9.6232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9988 0.9970 0.9970 0.9955 0.2998 0.2998 0.0234 0.0217 0.0217 0.0059 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.4285 ( 51475 PWs) bands (ev): -86.1675 -86.1675 -86.1674 -86.1674 -51.8526 -51.8526 -51.8524 -51.8524 -50.1201 -50.1201 -50.1200 -50.1200 -50.1175 -50.1175 -50.1175 -50.1175 -25.5029 -25.5029 -25.4991 -25.4991 -25.4981 -25.4981 -25.4969 -25.4969 -25.4963 -25.4963 -25.4952 -25.4952 -25.2578 -25.2578 -25.2566 -25.2566 -25.2535 -25.2535 -25.2491 -25.2491 -25.2469 -25.2469 -25.2469 -25.2469 -9.3233 -9.3212 -9.3138 -9.3094 -9.2950 -9.2879 -9.2826 -9.2800 -9.2655 -9.2627 -9.2554 -9.2500 -9.1904 -9.1879 -9.1722 -9.1652 -9.1489 -9.1401 -9.1181 -9.1168 -9.1106 -9.0916 -9.0697 -9.0611 -9.0273 -9.0261 -9.0123 -9.0118 -9.0084 -8.9955 -8.9828 -8.9778 -8.9778 -8.9731 -8.9716 -8.9678 -8.9223 -8.9174 -8.8930 -8.8824 -8.8706 -8.8608 -8.8598 -8.8556 -8.8471 -8.8345 -8.8282 -8.8223 -8.7443 -8.7420 -8.7315 -8.7246 -8.7134 -8.7084 -8.7069 -8.6938 -8.6904 -8.6879 -8.6789 -8.6753 -8.6693 -8.6638 -8.6624 -8.6615 -8.6469 -8.6418 -8.6230 -8.6227 -8.6088 -8.6059 -8.6011 -8.6000 -6.5143 -6.5140 -6.4150 -6.4135 -6.2698 -6.2691 -6.2600 -6.2593 -6.2325 -6.2314 -6.2257 -6.2246 -6.2115 -6.2096 -6.1943 -6.1927 1.5153 1.5157 1.5351 1.5352 2.3293 2.3343 2.3510 2.3520 2.3847 2.3861 2.3914 2.3921 2.4544 2.4551 2.4928 2.4967 2.5575 2.5616 2.5692 2.5713 2.6003 2.6118 2.6343 2.6346 2.7073 2.7131 2.7287 2.7296 2.8141 2.8155 2.8982 2.8989 2.9129 2.9158 2.9752 2.9813 3.4001 3.4100 3.4438 3.4602 3.4761 3.4767 3.4839 3.4974 3.5018 3.5020 3.5272 3.5399 4.8419 4.8531 4.8647 4.8671 4.8912 4.8949 4.9039 4.9046 5.1254 5.1362 5.1683 5.1717 5.2588 5.2620 5.2845 5.2951 5.3114 5.3142 5.3316 5.3395 6.8516 6.8533 7.3489 7.3512 8.1706 8.1713 8.4990 8.4994 8.5019 8.5055 8.6237 8.6269 8.6566 8.6590 8.8263 8.8274 9.0527 9.0562 9.1535 9.1536 9.1609 9.1623 9.2805 9.2813 9.3245 9.3257 9.3424 9.3436 9.4667 9.4676 9.4777 9.4792 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9989 0.6035 0.5459 0.1866 0.0953 0.0308 0.0252 0.0072 0.0040 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2645 ev ! total energy = -1436.15355590 Ry Harris-Foulkes estimate = -1436.15355591 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -952.33953825 Ry hartree contribution = 530.83514614 Ry xc contribution = -234.41909076 Ry ewald contribution = -780.22791437 Ry smearing contrib. (-TS) = -0.00215866 Ry convergence has been achieved in 22 iterations Writing output data file K6CoS4.save init_run : 19.30s CPU 14.88s WALL ( 1 calls) electrons : 1000.95s CPU 744.32s WALL ( 1 calls) Called by init_run: wfcinit : 16.00s CPU 12.70s WALL ( 1 calls) potinit : 0.36s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 707.26s CPU 585.10s WALL ( 22 calls) sum_band : 262.48s CPU 139.39s WALL ( 22 calls) v_of_rho : 1.18s CPU 0.62s WALL ( 23 calls) v_h : 0.09s CPU 0.05s WALL ( 23 calls) v_xc : 1.10s CPU 0.57s WALL ( 23 calls) newd : 28.94s CPU 18.27s WALL ( 23 calls) mix_rho : 1.36s CPU 0.71s WALL ( 22 calls) Called by c_bands: init_us_2 : 7.42s CPU 3.89s WALL ( 315 calls) cegterg : 613.39s CPU 534.37s WALL ( 154 calls) Called by sum_band: sum_band:bec : 13.59s CPU 6.97s WALL ( 154 calls) addusdens : 19.27s CPU 12.90s WALL ( 22 calls) Called by *egterg: h_psi : 419.35s CPU 334.89s WALL ( 547 calls) s_psi : 62.78s CPU 62.66s WALL ( 547 calls) g_psi : 1.31s CPU 1.27s WALL ( 386 calls) cdiaghg : 40.05s CPU 40.68s WALL ( 540 calls) cegterg:over : 32.27s CPU 32.28s WALL ( 386 calls) cegterg:upda : 28.10s CPU 29.47s WALL ( 386 calls) cegterg:last : 14.47s CPU 14.50s WALL ( 154 calls) cdiaghg:chol : 2.68s CPU 2.74s WALL ( 540 calls) cdiaghg:inve : 2.02s CPU 2.07s WALL ( 540 calls) cdiaghg:para : 3.88s CPU 3.88s WALL ( 1080 calls) Called by h_psi: h_psi:vloc : 302.08s CPU 217.55s WALL ( 547 calls) h_psi:vnl : 114.68s CPU 114.82s WALL ( 547 calls) add_vuspsi : 61.28s CPU 61.30s WALL ( 547 calls) General routines calbec : 123.92s CPU 89.54s WALL ( 701 calls) fft : 2.88s CPU 1.47s WALL ( 433 calls) fftw : 411.76s CPU 267.23s WALL ( 385456 calls) Parallel routines fft_scatter : 97.00s CPU 77.41s WALL ( 385889 calls) PWSCF : 17m13.19s CPU 12m58.60s WALL This run was terminated on: 19:38:28 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=