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 192 189 50 9926 9724 1334 Max 193 190 51 9929 9746 1337 Sum 6925 6829 1813 357413 350369 48075 bravais-lattice index = 14 lattice parameter (alat) = 17.5858 a.u. unit-cell volume = 3627.3598 (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)= 17.585790 celldm(2)= 1.000000 celldm(3)= 0.770148 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 0.770148 ) 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 1.298451 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 Co 17.00 58.93320 Co( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3850741 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3850741 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3850741 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -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 ) ( -0.3850741 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 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 ) ( -0.3850741 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 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 ) ( -0.3850741 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.4328171), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4328171), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4328171), wk = 0.1481481 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 = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 357413 G-vectors FFT dimensions: ( 108, 108, 80) Smooth grid: 350369 G-vectors FFT dimensions: ( 108, 108, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 8.54 Mb ( 2454, 228) NL pseudopotentials 6.52 Mb ( 1227, 348) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.08 Mb ( 9928) G-vector shells 0.03 Mb ( 4130) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 34.15 Mb ( 2454, 912) Each subspace H/S matrix 0.79 Mb ( 228, 228) Each matrix 2.42 Mb ( 348, 2, 228) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 189.92332, renormalised to 190.00000 Starting wfc are 224 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.8 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 1.7 total cpu time spent up to now is 51.8 secs total energy = -1897.48623644 Ry Harris-Foulkes estimate = -1898.14803989 Ry estimated scf accuracy < 1.02592169 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 4.2 total cpu time spent up to now is 77.7 secs total energy = -1897.63918893 Ry Harris-Foulkes estimate = -1897.94957055 Ry estimated scf accuracy < 0.58103369 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 2.5 total cpu time spent up to now is 99.7 secs total energy = -1897.68662965 Ry Harris-Foulkes estimate = -1897.85038282 Ry estimated scf accuracy < 0.55488584 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 119.2 secs total energy = -1897.73203481 Ry Harris-Foulkes estimate = -1897.86073534 Ry estimated scf accuracy < 0.79459445 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 137.9 secs total energy = -1897.79240905 Ry Harris-Foulkes estimate = -1897.80431875 Ry estimated scf accuracy < 0.05275523 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 2.0 total cpu time spent up to now is 156.3 secs total energy = -1897.79826596 Ry Harris-Foulkes estimate = -1897.80107788 Ry estimated scf accuracy < 0.01121857 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-06, avg # of iterations = 6.0 total cpu time spent up to now is 178.5 secs total energy = -1897.79955099 Ry Harris-Foulkes estimate = -1897.79968905 Ry estimated scf accuracy < 0.00042933 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.7 total cpu time spent up to now is 199.7 secs total energy = -1897.79963384 Ry Harris-Foulkes estimate = -1897.79967248 Ry estimated scf accuracy < 0.00013220 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 219.7 secs total energy = -1897.79965276 Ry Harris-Foulkes estimate = -1897.79965444 Ry estimated scf accuracy < 0.00000620 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 240.0 secs total energy = -1897.79965391 Ry Harris-Foulkes estimate = -1897.79965396 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 262.1 secs total energy = -1897.79965403 Ry Harris-Foulkes estimate = -1897.79965400 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 2.8 total cpu time spent up to now is 284.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 43821 PWs) bands (ev): -87.0700 -87.0700 -87.0698 -87.0698 -52.7638 -52.7638 -52.7638 -52.7638 -51.0514 -51.0514 -51.0513 -51.0513 -51.0108 -51.0108 -51.0108 -51.0108 -47.8976 -47.8976 -47.8972 -47.8972 -47.8972 -47.8972 -47.8968 -47.8968 -47.8965 -47.8965 -47.8965 -47.8965 -47.8178 -47.8178 -47.8177 -47.8177 -47.8177 -47.8177 -47.8177 -47.8177 -47.8176 -47.8176 -47.8176 -47.8176 -19.9511 -19.9511 -19.9508 -19.9508 -19.9488 -19.9488 -19.9464 -19.9464 -19.9463 -19.9463 -19.9445 -19.9445 -19.8779 -19.8779 -19.8772 -19.8772 -19.8742 -19.8742 -19.8738 -19.8738 -19.8738 -19.8738 -19.8698 -19.8698 -19.7823 -19.7823 -19.7784 -19.7784 -19.7778 -19.7778 -19.7772 -19.7772 -19.7757 -19.7757 -19.7731 -19.7731 -19.7638 -19.7638 -19.7636 -19.7636 -19.7588 -19.7588 -19.7551 -19.7551 -19.7530 -19.7530 -19.7521 -19.7521 -19.7004 -19.7004 -19.7002 -19.7002 -19.6987 -19.6987 -19.6985 -19.6985 -19.6975 -19.6975 -19.6963 -19.6963 -19.6923 -19.6923 -19.6873 -19.6873 -19.6865 -19.6865 -19.6862 -19.6862 -19.6855 -19.6855 -19.6852 -19.6852 -8.3488 -8.3488 -8.1308 -8.1308 -7.9174 -7.9174 -7.9161 -7.9161 -7.9050 -7.9050 -7.8674 -7.8674 -7.8661 -7.8661 -7.8473 -7.8473 0.1898 0.1898 0.1991 0.1991 0.6351 0.6351 0.6381 0.6381 0.8903 0.8903 1.0249 1.0249 1.0530 1.0530 1.1713 1.1713 1.4628 1.4628 1.4780 1.4780 1.5243 1.5243 1.5493 1.5493 1.7077 1.7077 1.7641 1.7641 1.7954 1.7954 1.8999 1.8999 2.0494 2.0494 2.1126 2.1126 2.1741 2.1741 2.2822 2.2822 2.3423 2.3423 2.3800 2.3800 2.5003 2.5003 2.6859 2.6859 3.8759 3.8759 3.8795 3.8795 3.9688 3.9688 3.9777 3.9777 4.0851 4.0851 4.2855 4.2855 4.3092 4.3092 4.3656 4.3656 4.4474 4.4474 4.4704 4.4704 5.0718 5.0718 6.5806 6.5806 6.8954 6.8954 7.3372 7.3372 7.3381 7.3381 7.6926 7.6926 7.7219 7.7219 7.7312 7.7312 8.0562 8.0562 8.1938 8.1938 8.1954 8.1954 9.4827 9.4827 9.5123 9.5123 9.6272 9.6273 9.6482 9.6484 9.6495 9.6498 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 0.2492 0.2492 0.0550 0.0550 0.0009 0.0009 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 0.0000 0.0000 k = 0.0000 0.0000 0.4328 ( 43766 PWs) bands (ev): -87.0699 -87.0699 -87.0697 -87.0697 -52.7638 -52.7638 -52.7637 -52.7637 -51.0513 -51.0513 -51.0513 -51.0513 -51.0108 -51.0108 -51.0108 -51.0108 -47.8974 -47.8974 -47.8970 -47.8970 -47.8970 -47.8970 -47.8970 -47.8970 -47.8967 -47.8967 -47.8967 -47.8967 -47.8177 -47.8177 -47.8177 -47.8177 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -19.9497 -19.9497 -19.9496 -19.9496 -19.9481 -19.9481 -19.9474 -19.9474 -19.9469 -19.9469 -19.9454 -19.9454 -19.8770 -19.8770 -19.8765 -19.8765 -19.8750 -19.8750 -19.8749 -19.8749 -19.8728 -19.8728 -19.8708 -19.8708 -19.7808 -19.7808 -19.7785 -19.7785 -19.7769 -19.7769 -19.7766 -19.7766 -19.7758 -19.7758 -19.7742 -19.7742 -19.7625 -19.7625 -19.7620 -19.7620 -19.7573 -19.7573 -19.7571 -19.7571 -19.7556 -19.7556 -19.7540 -19.7540 -19.7005 -19.7005 -19.7005 -19.7005 -19.6981 -19.6981 -19.6978 -19.6978 -19.6976 -19.6976 -19.6967 -19.6967 -19.6910 -19.6910 -19.6880 -19.6880 -19.6872 -19.6872 -19.6868 -19.6868 -19.6851 -19.6851 -19.6850 -19.6850 -8.2701 -8.2701 -8.1417 -8.1417 -7.9396 -7.9396 -7.9037 -7.9037 -7.9024 -7.9024 -7.8910 -7.8910 -7.8786 -7.8786 -7.8774 -7.8774 0.1129 0.1129 0.2140 0.2140 0.5808 0.5808 0.5853 0.5853 0.7713 0.7713 0.7739 0.7739 0.9227 0.9227 1.3692 1.3692 1.5559 1.5559 1.5734 1.5734 1.5803 1.5803 1.6251 1.6251 1.7347 1.7347 1.7799 1.7799 1.8191 1.8191 1.8501 1.8501 1.9506 1.9506 1.9856 1.9856 2.2752 2.2752 2.4537 2.4537 2.5144 2.5144 2.6145 2.6145 2.6180 2.6180 2.6483 2.6483 3.8513 3.8513 3.8603 3.8603 3.8912 3.8912 3.9009 3.9009 4.1547 4.1547 4.2211 4.2211 4.3077 4.3077 4.3269 4.3269 4.3607 4.3607 4.3968 4.3968 6.0217 6.0217 6.6422 6.6422 6.7986 6.7986 7.0147 7.0147 7.0148 7.0148 7.0717 7.0717 7.6378 7.6378 7.6398 7.6398 8.6754 8.6754 8.8032 8.8032 8.8104 8.8104 8.8201 8.8201 9.1313 9.1313 9.1327 9.1327 9.4771 9.4772 9.4912 9.4913 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 0.9998 0.9998 0.9742 0.9742 0.0610 0.0610 0.0156 0.0156 0.0013 0.0013 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 k = 0.0000 0.3849-0.0000 ( 43832 PWs) bands (ev): -87.0700 -87.0700 -87.0699 -87.0699 -52.7638 -52.7638 -52.7638 -52.7638 -51.0514 -51.0514 -51.0513 -51.0513 -51.0108 -51.0108 -51.0108 -51.0108 -47.8975 -47.8975 -47.8973 -47.8973 -47.8972 -47.8972 -47.8967 -47.8967 -47.8966 -47.8966 -47.8965 -47.8965 -47.8178 -47.8178 -47.8177 -47.8177 -47.8177 -47.8177 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -19.9512 -19.9511 -19.9509 -19.9503 -19.9497 -19.9488 -19.9468 -19.9466 -19.9459 -19.9454 -19.9449 -19.9443 -19.8775 -19.8774 -19.8769 -19.8768 -19.8749 -19.8749 -19.8742 -19.8739 -19.8730 -19.8727 -19.8707 -19.8704 -19.7827 -19.7810 -19.7796 -19.7795 -19.7785 -19.7783 -19.7774 -19.7766 -19.7753 -19.7741 -19.7734 -19.7732 -19.7647 -19.7647 -19.7619 -19.7616 -19.7598 -19.7596 -19.7553 -19.7543 -19.7535 -19.7525 -19.7524 -19.7522 -19.7005 -19.7004 -19.6996 -19.6996 -19.6994 -19.6988 -19.6984 -19.6981 -19.6979 -19.6975 -19.6963 -19.6962 -19.6914 -19.6904 -19.6883 -19.6875 -19.6875 -19.6873 -19.6865 -19.6863 -19.6860 -19.6853 -19.6852 -19.6852 -8.2990 -8.2990 -8.1742 -8.1742 -7.9486 -7.9485 -7.9258 -7.9258 -7.8895 -7.8890 -7.8587 -7.8584 -7.8582 -7.8576 -7.8516 -7.8514 0.2754 0.2781 0.2945 0.3035 0.7402 0.7462 0.8447 0.8486 0.9407 0.9751 0.9959 1.0023 1.1226 1.1434 1.2192 1.2350 1.3041 1.3462 1.4113 1.4382 1.4882 1.4982 1.5625 1.5830 1.6169 1.6539 1.6796 1.6945 1.7264 1.7465 1.8353 1.8385 1.9170 1.9226 1.9583 1.9785 2.0375 2.0431 2.1202 2.1213 2.2629 2.2844 2.4024 2.4051 2.4847 2.5043 2.6370 2.6674 3.8388 3.8491 3.8771 3.8809 3.9200 3.9298 3.9979 3.9995 4.0486 4.0551 4.1827 4.1887 4.2091 4.2218 4.2297 4.2416 4.3649 4.3660 4.4302 4.4361 5.9845 5.9867 6.7776 6.7848 7.3609 7.3684 7.6129 7.6182 7.7345 7.7442 7.7542 7.7558 8.0334 8.0412 8.0539 8.0542 8.2578 8.2656 8.4304 8.4342 8.5195 8.5321 8.7773 8.7813 9.0781 9.0960 9.2910 9.2925 9.3745 9.3957 9.7705 9.7791 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 0.9984 0.9976 0.9891 0.9730 0.9525 0.8935 0.0010 0.0009 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 0.3849 0.4328 ( 43796 PWs) bands (ev): -87.0699 -87.0699 -87.0698 -87.0698 -52.7638 -52.7638 -52.7638 -52.7638 -51.0513 -51.0513 -51.0513 -51.0513 -51.0108 -51.0108 -51.0108 -51.0108 -47.8974 -47.8974 -47.8972 -47.8972 -47.8970 -47.8970 -47.8969 -47.8969 -47.8967 -47.8967 -47.8967 -47.8967 -47.8178 -47.8178 -47.8177 -47.8177 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -19.9500 -19.9499 -19.9497 -19.9493 -19.9489 -19.9483 -19.9477 -19.9476 -19.9463 -19.9460 -19.9456 -19.9451 -19.8768 -19.8766 -19.8763 -19.8761 -19.8752 -19.8748 -19.8742 -19.8741 -19.8735 -19.8729 -19.8716 -19.8716 -19.7816 -19.7799 -19.7798 -19.7790 -19.7780 -19.7774 -19.7769 -19.7761 -19.7756 -19.7744 -19.7740 -19.7739 -19.7631 -19.7630 -19.7610 -19.7603 -19.7588 -19.7582 -19.7569 -19.7564 -19.7557 -19.7551 -19.7541 -19.7541 -19.7008 -19.7006 -19.7004 -19.7000 -19.6983 -19.6983 -19.6982 -19.6979 -19.6974 -19.6972 -19.6965 -19.6964 -19.6905 -19.6899 -19.6883 -19.6882 -19.6876 -19.6873 -19.6869 -19.6867 -19.6859 -19.6854 -19.6852 -19.6851 -8.2312 -8.2312 -8.1534 -8.1533 -7.9487 -7.9485 -7.9219 -7.9214 -7.9078 -7.9078 -7.9019 -7.9014 -7.8741 -7.8740 -7.8727 -7.8726 0.2093 0.2125 0.2666 0.2671 0.7229 0.7258 0.7696 0.7703 0.8783 0.8816 0.9011 0.9033 0.9547 0.9622 1.2848 1.2875 1.3605 1.3991 1.4172 1.4555 1.4864 1.5221 1.5511 1.5662 1.5874 1.6112 1.6413 1.6558 1.7351 1.7543 1.8361 1.8401 1.8942 1.8991 1.9614 1.9636 2.2557 2.2770 2.3680 2.3798 2.4227 2.4420 2.5236 2.5304 2.6505 2.6549 2.7159 2.7197 3.7949 3.8151 3.8284 3.8381 3.8555 3.8653 3.9040 3.9041 4.0795 4.0833 4.1254 4.1316 4.2773 4.2773 4.3078 4.3130 4.3256 4.3309 4.3623 4.3630 6.5042 6.5117 6.8261 6.8315 7.0940 7.1014 7.4957 7.5009 7.5085 7.5099 7.6682 7.6775 7.8350 7.8361 8.0847 8.0977 8.5568 8.5569 8.6835 8.6851 8.7092 8.7177 8.8835 8.8862 8.9738 8.9781 9.1728 9.1790 9.3036 9.3056 9.4410 9.4459 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 1.0000 1.0000 0.3780 0.3777 0.0606 0.0421 0.0172 0.0117 0.0012 0.0011 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 = 0.3333 0.5774-0.0000 ( 43869 PWs) bands (ev): -87.0700 -87.0700 -87.0700 -87.0700 -52.7638 -52.7638 -52.7638 -52.7638 -51.0514 -51.0514 -51.0514 -51.0514 -51.0109 -51.0109 -51.0109 -51.0109 -47.8974 -47.8974 -47.8974 -47.8974 -47.8972 -47.8972 -47.8966 -47.8966 -47.8966 -47.8966 -47.8965 -47.8965 -47.8178 -47.8178 -47.8177 -47.8177 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -19.9511 -19.9511 -19.9510 -19.9501 -19.9501 -19.9490 -19.9467 -19.9467 -19.9461 -19.9448 -19.9448 -19.9445 -19.8771 -19.8769 -19.8769 -19.8764 -19.8756 -19.8756 -19.8744 -19.8731 -19.8724 -19.8724 -19.8712 -19.8712 -19.7821 -19.7811 -19.7811 -19.7800 -19.7778 -19.7778 -19.7772 -19.7764 -19.7764 -19.7735 -19.7734 -19.7734 -19.7659 -19.7625 -19.7625 -19.7613 -19.7600 -19.7600 -19.7557 -19.7536 -19.7536 -19.7528 -19.7522 -19.7522 -19.7002 -19.7002 -19.7000 -19.7000 -19.6986 -19.6986 -19.6986 -19.6977 -19.6977 -19.6977 -19.6969 -19.6959 -19.6898 -19.6898 -19.6891 -19.6881 -19.6878 -19.6878 -19.6866 -19.6866 -19.6861 -19.6854 -19.6851 -19.6851 -8.2337 -8.2337 -8.2336 -8.2336 -7.9853 -7.9853 -7.8858 -7.8852 -7.8841 -7.8841 -7.8679 -7.8676 -7.8676 -7.8673 -7.8505 -7.8505 0.3318 0.3470 0.3474 0.3474 0.8196 0.8196 0.9566 0.9820 0.9820 1.0224 1.0820 1.0820 1.1475 1.1475 1.2107 1.2128 1.2474 1.2474 1.3368 1.4263 1.4353 1.4353 1.5369 1.5369 1.5843 1.5843 1.5939 1.5945 1.7586 1.7586 1.8238 1.8238 1.8653 1.8778 1.8792 1.8792 1.9877 1.9877 2.0762 2.1573 2.1573 2.1949 2.3848 2.4654 2.4654 2.4918 2.6416 2.6416 3.8372 3.8372 3.8613 3.8613 3.8938 3.9248 3.9418 3.9418 4.0528 4.0528 4.2002 4.2049 4.2321 4.2321 4.2758 4.2758 4.2875 4.3052 4.3367 4.3367 6.7431 6.7431 6.9793 6.9798 7.0146 7.0146 7.5018 7.5018 8.2083 8.2083 8.2285 8.2285 8.3402 8.3402 8.3416 8.3433 8.4410 8.4499 8.4759 8.4759 8.6105 8.6105 8.6464 8.6724 8.6724 8.6747 9.1565 9.1765 9.2137 9.2137 9.3083 9.3083 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 0.9943 0.9920 0.9437 0.9437 0.4038 0.4038 0.2222 0.0724 0.0076 0.0076 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 = 0.3333 0.5774 0.4328 ( 43848 PWs) bands (ev): -87.0700 -87.0700 -87.0700 -87.0700 -52.7638 -52.7638 -52.7638 -52.7638 -51.0514 -51.0514 -51.0514 -51.0514 -51.0108 -51.0108 -51.0108 -51.0108 -47.8973 -47.8973 -47.8973 -47.8973 -47.8970 -47.8970 -47.8968 -47.8968 -47.8968 -47.8968 -47.8967 -47.8967 -47.8178 -47.8178 -47.8177 -47.8177 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -47.8176 -19.9500 -19.9500 -19.9498 -19.9492 -19.9492 -19.9484 -19.9476 -19.9476 -19.9465 -19.9454 -19.9454 -19.9453 -19.8769 -19.8766 -19.8759 -19.8759 -19.8749 -19.8749 -19.8743 -19.8736 -19.8732 -19.8732 -19.8723 -19.8723 -19.7813 -19.7802 -19.7802 -19.7801 -19.7772 -19.7772 -19.7766 -19.7766 -19.7762 -19.7742 -19.7736 -19.7736 -19.7639 -19.7615 -19.7615 -19.7598 -19.7584 -19.7584 -19.7583 -19.7556 -19.7556 -19.7552 -19.7541 -19.7541 -19.7009 -19.7009 -19.6999 -19.6999 -19.6983 -19.6983 -19.6983 -19.6980 -19.6974 -19.6974 -19.6966 -19.6960 -19.6898 -19.6898 -19.6884 -19.6879 -19.6879 -19.6879 -19.6867 -19.6867 -19.6863 -19.6859 -19.6852 -19.6852 -8.1852 -8.1851 -8.1851 -8.1851 -7.9512 -7.9512 -7.9289 -7.9286 -7.9285 -7.9285 -7.8838 -7.8838 -7.8766 -7.8764 -7.8753 -7.8753 0.2768 0.2808 0.2874 0.2874 0.9085 0.9085 0.9313 0.9313 0.9354 0.9402 0.9631 0.9631 1.0466 1.0497 1.0653 1.0653 1.1445 1.1445 1.3879 1.3879 1.4692 1.4692 1.5097 1.5112 1.5728 1.5728 1.5976 1.5976 1.7160 1.7160 1.7960 1.7960 1.9047 1.9217 1.9504 1.9504 2.2549 2.2910 2.2910 2.3140 2.3875 2.3875 2.5439 2.5939 2.6157 2.6157 2.7316 2.7316 3.7800 3.7800 3.8246 3.8246 3.8569 3.8617 3.8626 3.8626 4.1291 4.1291 4.1432 4.1586 4.1632 4.1632 4.2281 4.2281 4.3446 4.3512 4.3648 4.3648 6.8048 6.8048 7.2350 7.2357 7.2587 7.2587 7.4267 7.4267 8.0107 8.0166 8.0200 8.0200 8.2451 8.2451 8.2873 8.2928 8.2999 8.2999 8.5753 8.5753 8.6594 8.6710 8.6740 8.6740 8.9881 8.9898 8.9898 8.9935 9.0611 9.0611 9.1982 9.1982 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 0.9997 0.9996 0.9996 0.9576 0.9576 0.0043 0.0026 0.0010 0.0010 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 4.2705 ev ! total energy = -1897.79965404 Ry Harris-Foulkes estimate = -1897.79965404 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1621.14803766 Ry hartree contribution = 856.60470224 Ry xc contribution = -287.62387958 Ry ewald contribution = -845.63103762 Ry smearing contrib. (-TS) = -0.00140141 Ry convergence has been achieved in 12 iterations Writing output data file Na6CoSe4.save init_run : 10.58s CPU 7.61s WALL ( 1 calls) electrons : 379.85s CPU 275.79s WALL ( 1 calls) Called by init_run: wfcinit : 8.50s CPU 6.16s WALL ( 1 calls) potinit : 0.29s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 281.46s CPU 223.87s WALL ( 13 calls) sum_band : 93.97s CPU 49.41s WALL ( 13 calls) v_of_rho : 0.65s CPU 0.35s WALL ( 13 calls) v_h : 0.05s CPU 0.03s WALL ( 13 calls) v_xc : 0.60s CPU 0.32s WALL ( 13 calls) newd : 2.77s CPU 1.61s WALL ( 13 calls) mix_rho : 0.63s CPU 0.36s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.59s CPU 0.85s WALL ( 162 calls) cegterg : 268.91s CPU 217.08s WALL ( 78 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.44s WALL ( 78 calls) addusdens : 2.35s CPU 1.82s WALL ( 13 calls) Called by *egterg: h_psi : 189.34s CPU 138.60s WALL ( 310 calls) s_psi : 10.80s CPU 10.79s WALL ( 310 calls) g_psi : 0.57s CPU 0.58s WALL ( 226 calls) cdiaghg : 22.95s CPU 23.28s WALL ( 298 calls) cegterg:over : 15.12s CPU 15.08s WALL ( 226 calls) cegterg:upda : 13.88s CPU 14.54s WALL ( 226 calls) cegterg:last : 6.34s CPU 6.36s WALL ( 78 calls) cdiaghg:chol : 1.52s CPU 1.55s WALL ( 298 calls) cdiaghg:inve : 1.20s CPU 1.18s WALL ( 298 calls) cdiaghg:para : 2.14s CPU 2.24s WALL ( 596 calls) Called by h_psi: h_psi:vloc : 164.00s CPU 113.74s WALL ( 310 calls) h_psi:vnl : 23.45s CPU 23.44s WALL ( 310 calls) add_vuspsi : 11.58s CPU 11.57s WALL ( 310 calls) General routines calbec : 26.66s CPU 19.40s WALL ( 388 calls) fft : 1.46s CPU 0.80s WALL ( 397 calls) ffts : 0.59s CPU 0.32s WALL ( 104 calls) fftw : 215.42s CPU 136.87s WALL ( 204256 calls) interpolate : 0.97s CPU 0.50s WALL ( 104 calls) Parallel routines fft_scatter : 46.77s CPU 36.17s WALL ( 204757 calls) PWSCF : 6m39.35s CPU 4m54.78s WALL This run was terminated on: 19:31:42 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=