Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:26:48 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 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 176 173 46 8726 8559 1182 Max 178 174 47 8730 8573 1185 Sum 6343 6229 1663 314193 308367 42573 bravais-lattice index = 14 lattice parameter (alat) = 16.8356 a.u. unit-cell volume = 3190.4154 (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 = 324.0000 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)= 16.835569 celldm(2)= 1.000000 celldm(3)= 0.772028 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 0.772028 ) 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 1.295289 ) PseudoPot. # 1 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. # 2 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) Na 9.00 22.98980 Na( 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 0.4317631), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4317631), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4317631), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.4317631), 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: 314193 G-vectors FFT dimensions: ( 100, 100, 75) Smooth grid: 308367 G-vectors FFT dimensions: ( 96, 96, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.56 Mb ( 2172, 228) NL pseudopotentials 8.42 Mb ( 1086, 508) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 8727) G-vector shells 0.03 Mb ( 3927) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.23 Mb ( 2172, 912) Each subspace H/S matrix 0.79 Mb ( 228, 228) Each matrix 3.53 Mb ( 508, 2, 228) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 189.92366, renormalised to 190.00000 Starting wfc are 224 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 10.5 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 1.1 total cpu time spent up to now is 60.4 secs total energy = -1898.17796273 Ry Harris-Foulkes estimate = -1899.20607063 Ry estimated scf accuracy < 1.50904031 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 4.7 total cpu time spent up to now is 91.1 secs total energy = -1897.23840996 Ry Harris-Foulkes estimate = -1899.58312082 Ry estimated scf accuracy < 7.36765483 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 3.1 total cpu time spent up to now is 118.1 secs total energy = -1897.37725763 Ry Harris-Foulkes estimate = -1899.53783205 Ry estimated scf accuracy < 15.48825829 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 3.3 total cpu time spent up to now is 144.4 secs total energy = -1898.57286925 Ry Harris-Foulkes estimate = -1899.21799189 Ry estimated scf accuracy < 9.78952352 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 166.1 secs total energy = -1898.63440389 Ry Harris-Foulkes estimate = -1898.80081625 Ry estimated scf accuracy < 4.29014856 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 187.4 secs total energy = -1898.73275610 Ry Harris-Foulkes estimate = -1898.81501165 Ry estimated scf accuracy < 4.56763178 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 208.0 secs total energy = -1898.73819517 Ry Harris-Foulkes estimate = -1898.75416395 Ry estimated scf accuracy < 0.75449684 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 228.6 secs total energy = -1898.73743777 Ry Harris-Foulkes estimate = -1898.74486726 Ry estimated scf accuracy < 0.10607902 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 2.1 total cpu time spent up to now is 250.3 secs total energy = -1898.73806938 Ry Harris-Foulkes estimate = -1898.74748463 Ry estimated scf accuracy < 0.92570263 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 271.0 secs total energy = -1898.74199943 Ry Harris-Foulkes estimate = -1898.74261317 Ry estimated scf accuracy < 0.00505103 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 7.9 total cpu time spent up to now is 298.5 secs total energy = -1898.74123881 Ry Harris-Foulkes estimate = -1898.74328154 Ry estimated scf accuracy < 0.14933412 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 319.2 secs total energy = -1898.74247186 Ry Harris-Foulkes estimate = -1898.74252375 Ry estimated scf accuracy < 0.00975694 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 339.8 secs total energy = -1898.74245437 Ry Harris-Foulkes estimate = -1898.74249174 Ry estimated scf accuracy < 0.00329528 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 1.0 total cpu time spent up to now is 360.4 secs total energy = -1898.74247563 Ry Harris-Foulkes estimate = -1898.74247689 Ry estimated scf accuracy < 0.00002125 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 383.0 secs total energy = -1898.74247662 Ry Harris-Foulkes estimate = -1898.74247663 Ry estimated scf accuracy < 0.00000696 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 1.4 total cpu time spent up to now is 404.0 secs total energy = -1898.74247673 Ry Harris-Foulkes estimate = -1898.74247674 Ry estimated scf accuracy < 0.00000070 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.7 total cpu time spent up to now is 426.4 secs total energy = -1898.74247676 Ry Harris-Foulkes estimate = -1898.74247676 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 448.0 secs total energy = -1898.74247676 Ry Harris-Foulkes estimate = -1898.74247677 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 473.1 secs total energy = -1898.74247677 Ry Harris-Foulkes estimate = -1898.74247677 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-12, avg # of iterations = 1.1 total cpu time spent up to now is 494.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38587 PWs) bands (ev): -86.8596 -86.8596 -86.8593 -86.8593 -52.5528 -52.5528 -52.5521 -52.5521 -50.8324 -50.8324 -50.8306 -50.8306 -50.8078 -50.8078 -50.8071 -50.8071 -47.4471 -47.4471 -47.4461 -47.4461 -47.4461 -47.4461 -47.4458 -47.4458 -47.4449 -47.4449 -47.4449 -47.4449 -47.3344 -47.3344 -47.3342 -47.3342 -47.3342 -47.3342 -47.3342 -47.3342 -47.3340 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1.7947 1.7947 2.0201 2.0201 2.0375 2.0375 2.1188 2.1188 2.3482 2.3482 2.4450 2.4450 2.4568 2.4568 2.5461 2.5461 2.5715 2.5715 2.7793 2.7793 4.1886 4.1886 4.1979 4.1979 4.2672 4.2672 4.2686 4.2686 4.4246 4.4246 4.6385 4.6385 4.6545 4.6545 4.7344 4.7344 4.7462 4.7462 4.7729 4.7729 5.6945 5.6945 7.1444 7.1444 7.6049 7.6049 7.9998 7.9998 7.9998 7.9998 8.4192 8.4192 8.4615 8.4615 8.4695 8.4695 8.5742 8.5742 8.9417 8.9417 8.9418 8.9418 9.9200 9.9200 9.9269 9.9269 10.2988 10.2988 10.3297 10.3298 10.3444 10.3445 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 1.0000 0.2163 0.2163 0.0781 0.0781 0.0002 0.0002 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 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 0.4318 ( 38581 PWs) bands (ev): -86.8596 -86.8596 -86.8593 -86.8593 -52.5528 -52.5528 -52.5522 -52.5522 -50.8324 -50.8324 -50.8306 -50.8306 -50.8078 -50.8078 -50.8072 -50.8072 -47.4467 -47.4467 -47.4461 -47.4461 -47.4458 -47.4458 -47.4458 -47.4458 -47.4452 -47.4452 -47.4452 -47.4452 -47.3343 -47.3343 -47.3342 -47.3342 -47.3341 -47.3341 -47.3341 -47.3341 -47.3341 -47.3341 -47.3340 -47.3340 -19.5047 -19.5047 -19.5045 -19.5045 -19.5027 -19.5027 -19.5016 -19.5016 -19.4994 -19.4994 -19.4972 -19.4972 -19.4043 -19.4043 -19.4018 -19.4018 -19.3987 -19.3987 -19.3979 -19.3979 -19.3940 -19.3940 -19.3912 -19.3912 -19.3370 -19.3370 -19.3338 -19.3338 -19.3283 -19.3283 -19.3274 -19.3274 -19.3274 -19.3274 -19.3246 -19.3246 -19.3155 -19.3155 -19.3148 -19.3148 -19.3071 -19.3071 -19.3070 -19.3070 -19.3049 -19.3049 -19.3025 -19.3025 -19.2229 -19.2229 -19.2229 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10.2137 10.2139 10.2174 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 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1.6952 1.6973 1.7517 1.7532 1.7773 1.7785 1.8631 1.8768 1.9832 1.9924 2.0261 2.0277 2.1541 2.1639 2.2562 2.2577 2.4099 2.4143 2.5518 2.5591 2.5846 2.5871 2.7532 2.7608 4.1539 4.1628 4.1894 4.1909 4.2355 4.2375 4.3009 4.3024 4.4084 4.4204 4.5106 4.5301 4.5667 4.5721 4.5937 4.5997 4.6867 4.6953 4.7533 4.7535 6.5171 6.5175 7.3025 7.3069 8.0221 8.0252 8.3081 8.3088 8.3514 8.3547 8.3751 8.3777 8.6114 8.6128 8.7303 8.7356 8.9219 8.9241 9.1301 9.1305 9.2437 9.2469 9.4400 9.4413 9.6426 9.6465 9.8075 9.8092 10.0365 10.0439 10.3632 10.3656 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 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9.5995 9.8158 9.8167 9.9846 9.9863 10.1525 10.1548 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 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-19.3023 -19.3023 -19.2236 -19.2235 -19.2219 -19.2219 -19.2198 -19.2193 -19.2192 -19.2192 -19.2177 -19.2177 -19.2171 -19.2158 -19.2084 -19.2084 -19.2056 -19.2056 -19.2056 -19.2050 -19.2037 -19.2037 -19.2029 -19.2025 -19.2013 -19.2013 -7.7098 -7.7097 -7.7097 -7.7096 -7.4144 -7.4144 -7.3839 -7.3834 -7.3832 -7.3831 -7.3336 -7.3335 -7.3225 -7.3222 -7.3207 -7.3207 0.4492 0.4501 0.4516 0.4517 1.0475 1.0475 1.0588 1.0589 1.0795 1.0814 1.0841 1.0841 1.2045 1.2045 1.2119 1.2131 1.2259 1.2260 1.4838 1.4838 1.5724 1.5729 1.5730 1.5750 1.6098 1.6099 1.6210 1.6223 1.7732 1.7732 1.8338 1.8338 1.9709 1.9730 1.9730 1.9768 2.4304 2.4451 2.4451 2.4486 2.4940 2.4940 2.6791 2.6947 2.7002 2.7002 2.8114 2.8114 4.0942 4.0945 4.1362 4.1366 4.1639 4.1673 4.1748 4.1751 4.4729 4.4729 4.5095 4.5127 4.5129 4.5299 4.5871 4.5871 4.7056 4.7057 4.7086 4.7237 7.2225 7.2225 7.8552 7.8552 7.8776 7.8779 7.8828 7.8829 8.6564 8.6576 8.6595 8.6595 8.9086 8.9086 8.9233 8.9255 8.9261 8.9261 9.1675 9.1675 9.3683 9.3701 9.3737 9.3738 9.6755 9.6755 9.6776 9.6826 9.7209 9.7209 9.8046 9.8046 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 1.0000 0.9997 0.9996 0.9996 0.9988 0.9234 0.9233 0.0020 0.0020 0.0016 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 = 0.0000-0.3849 0.4318 ( 38553 PWs) bands (ev): -86.8595 -86.8595 -86.8592 -86.8592 -52.5528 -52.5528 -52.5521 -52.5521 -50.8324 -50.8324 -50.8305 -50.8305 -50.8078 -50.8078 -50.8072 -50.8072 -47.4466 -47.4466 -47.4463 -47.4463 -47.4458 -47.4458 -47.4457 -47.4457 -47.4453 -47.4453 -47.4452 -47.4452 -47.3344 -47.3344 -47.3343 -47.3343 -47.3341 -47.3341 -47.3341 -47.3341 -47.3341 -47.3341 -47.3340 -47.3340 -19.5053 -19.5051 -19.5046 -19.5041 -19.5034 -19.5025 -19.5022 -19.5020 -19.4987 -19.4982 -19.4976 -19.4967 -19.4039 -19.4028 -19.4017 -19.4012 -19.3990 -19.3986 -19.3970 -19.3970 -19.3953 -19.3941 -19.3925 -19.3920 -19.3376 -19.3354 -19.3344 -19.3326 -19.3317 -19.3303 -19.3293 -19.3281 -19.3258 -19.3248 -19.3245 -19.3241 -19.3167 -19.3166 -19.3128 -19.3121 -19.3093 -19.3085 -19.3065 -19.3060 -19.3049 -19.3041 -19.3023 -19.3023 -19.2234 -19.2230 -19.2227 -19.2222 -19.2194 -19.2193 -19.2191 -19.2189 -19.2183 -19.2177 -19.2168 -19.2164 -19.2093 -19.2086 -19.2061 -19.2060 -19.2047 -19.2044 -19.2036 -19.2035 -19.2026 -19.2020 -19.2014 -19.2013 -7.7645 -7.7645 -7.6719 -7.6719 -7.4082 -7.4079 -7.3763 -7.3756 -7.3620 -7.3619 -7.3507 -7.3499 -7.3215 -7.3214 -7.3184 -7.3183 0.3697 0.3704 0.4373 0.4375 0.8824 0.8831 0.9222 0.9249 1.0295 1.0300 1.0397 1.0398 1.0721 1.0736 1.3565 1.3589 1.4648 1.4722 1.5264 1.5295 1.5655 1.5708 1.6248 1.6249 1.6502 1.6588 1.6978 1.7003 1.7868 1.7891 1.9014 1.9041 1.9305 1.9353 1.9960 2.0005 2.4219 2.4285 2.5258 2.5300 2.5402 2.5460 2.6361 2.6383 2.7286 2.7291 2.8031 2.8044 4.1084 4.1259 4.1378 4.1436 4.1657 4.1716 4.2093 4.2098 4.4338 4.4435 4.4869 4.4879 4.6251 4.6305 4.6625 4.6732 4.6876 4.6889 4.7063 4.7112 6.9616 6.9660 7.4633 7.4650 7.5985 7.6024 8.1966 8.1976 8.2033 8.2045 8.3277 8.3291 8.5070 8.5076 8.7262 8.7301 9.1738 9.1751 9.3121 9.3141 9.3855 9.3879 9.5022 9.5040 9.5987 9.5996 9.8158 9.8167 9.9846 9.9863 10.1525 10.1547 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 1.0000 0.9999 0.9999 0.4253 0.3320 0.0451 0.0211 0.0074 0.0068 0.0019 0.0013 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 4.6210 ev ! total energy = -1898.74247676 Ry Harris-Foulkes estimate = -1898.74247677 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1580.98109150 Ry hartree contribution = 839.89432427 Ry xc contribution = -276.92813539 Ry ewald contribution = -880.72607227 Ry smearing contrib. (-TS) = -0.00150187 Ry convergence has been achieved in 20 iterations Writing output data file Na6CoS4.save init_run : 11.94s CPU 8.48s WALL ( 1 calls) electrons : 676.55s CPU 484.01s WALL ( 1 calls) Called by init_run: wfcinit : 9.48s CPU 6.94s WALL ( 1 calls) potinit : 0.49s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 475.38s CPU 377.83s WALL ( 21 calls) sum_band : 183.54s CPU 95.98s WALL ( 21 calls) v_of_rho : 0.94s CPU 0.48s WALL ( 21 calls) v_h : 0.08s CPU 0.04s WALL ( 21 calls) v_xc : 0.86s CPU 0.45s WALL ( 21 calls) newd : 15.40s CPU 9.03s WALL ( 21 calls) mix_rho : 1.15s CPU 0.59s WALL ( 21 calls) Called by c_bands: init_us_2 : 3.73s CPU 2.02s WALL ( 301 calls) cegterg : 435.62s CPU 356.89s WALL ( 147 calls) Called by sum_band: sum_band:bec : 6.17s CPU 3.13s WALL ( 147 calls) addusdens : 8.72s CPU 6.02s WALL ( 21 calls) Called by *egterg: h_psi : 302.60s CPU 227.43s WALL ( 502 calls) s_psi : 27.76s CPU 27.60s WALL ( 502 calls) g_psi : 0.86s CPU 0.89s WALL ( 348 calls) cdiaghg : 33.91s CPU 34.37s WALL ( 488 calls) cegterg:over : 21.55s CPU 21.54s WALL ( 348 calls) cegterg:upda : 19.60s CPU 20.13s WALL ( 348 calls) cegterg:last : 9.61s CPU 9.62s WALL ( 147 calls) cdiaghg:chol : 2.24s CPU 2.26s WALL ( 488 calls) cdiaghg:inve : 1.68s CPU 1.74s WALL ( 488 calls) cdiaghg:para : 3.18s CPU 3.25s WALL ( 976 calls) Called by h_psi: h_psi:vloc : 245.01s CPU 170.60s WALL ( 502 calls) h_psi:vnl : 54.62s CPU 54.68s WALL ( 502 calls) add_vuspsi : 27.33s CPU 27.41s WALL ( 502 calls) General routines calbec : 63.94s CPU 45.91s WALL ( 649 calls) fft : 2.64s CPU 1.35s WALL ( 645 calls) ffts : 0.62s CPU 0.32s WALL ( 168 calls) fftw : 343.79s CPU 216.01s WALL ( 360384 calls) interpolate : 1.20s CPU 0.61s WALL ( 168 calls) Parallel routines fft_scatter : 69.95s CPU 54.86s WALL ( 361197 calls) PWSCF : 11m37.94s CPU 8m24.55s WALL This run was terminated on: 19:35:13 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=