Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:26:49 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 226 226 60 12848 12848 1748 Max 227 227 61 12855 12855 1751 Sum 8161 8161 2161 462625 462625 62995 bravais-lattice index = 14 lattice parameter (alat) = 19.2582 a.u. unit-cell volume = 4786.4940 (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)= 19.258198 celldm(2)= 1.000000 celldm(3)= 0.773820 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 0.773820 ) 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 1.292290 ) 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 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) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 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 ) ( 0.3869100 ) 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 ) ( 0.3869100 ) 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 ) ( 0.3869100 ) 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 ) ( 0.3869100 ) 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 ) ( 0.3869100 ) 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 ) ( 0.3869100 ) 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 0.4307634), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4307634), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4307634), 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: 462625 G-vectors FFT dimensions: ( 120, 120, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.27 Mb ( 3238, 228) NL pseudopotentials 14.53 Mb ( 1619, 588) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.10 Mb ( 12850) G-vector shells 0.04 Mb ( 5296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 45.06 Mb ( 3238, 912) Each subspace H/S matrix 0.79 Mb ( 228, 228) Each matrix 4.09 Mb ( 588, 2, 228) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 189.77283, renormalised to 190.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 2.3 total cpu time spent up to now is 82.1 secs total energy = -1434.69528264 Ry Harris-Foulkes estimate = -1435.76104099 Ry estimated scf accuracy < 1.54850480 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-04, avg # of iterations = 5.2 total cpu time spent up to now is 123.6 secs total energy = -1434.17408804 Ry Harris-Foulkes estimate = -1435.78662505 Ry estimated scf accuracy < 4.05553411 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-04, avg # of iterations = 3.7 total cpu time spent up to now is 159.8 secs total energy = -1432.14812763 Ry Harris-Foulkes estimate = -1437.01642831 Ry estimated scf accuracy < 58.21735533 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-04, avg # of iterations = 3.8 total cpu time spent up to now is 195.0 secs total energy = -1435.24502409 Ry Harris-Foulkes estimate = -1435.31805551 Ry estimated scf accuracy < 0.35264435 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.2 total cpu time spent up to now is 224.4 secs total energy = -1435.26004643 Ry Harris-Foulkes estimate = -1435.30293287 Ry estimated scf accuracy < 0.24788522 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 251.6 secs total energy = -1435.27157958 Ry Harris-Foulkes estimate = -1435.27802279 Ry estimated scf accuracy < 0.07227901 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 2.2 total cpu time spent up to now is 279.9 secs total energy = -1435.27173153 Ry Harris-Foulkes estimate = -1435.27379655 Ry estimated scf accuracy < 0.02749618 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 5.0 total cpu time spent up to now is 310.9 secs total energy = -1435.27180496 Ry Harris-Foulkes estimate = -1435.27254212 Ry estimated scf accuracy < 0.00802321 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-06, avg # of iterations = 4.5 total cpu time spent up to now is 342.9 secs total energy = -1435.27215105 Ry Harris-Foulkes estimate = -1435.27222565 Ry estimated scf accuracy < 0.00086898 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-07, avg # of iterations = 4.2 total cpu time spent up to now is 375.7 secs total energy = -1435.27224603 Ry Harris-Foulkes estimate = -1435.27224285 Ry estimated scf accuracy < 0.00003355 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 3.2 total cpu time spent up to now is 408.3 secs total energy = -1435.27225248 Ry Harris-Foulkes estimate = -1435.27225294 Ry estimated scf accuracy < 0.00000224 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 439.7 secs total energy = -1435.27225306 Ry Harris-Foulkes estimate = -1435.27225331 Ry estimated scf accuracy < 0.00000269 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 468.5 secs total energy = -1435.27225333 Ry Harris-Foulkes estimate = -1435.27225335 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 500.7 secs total energy = -1435.27225335 Ry Harris-Foulkes estimate = -1435.27225336 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-12, avg # of iterations = 2.0 total cpu time spent up to now is 532.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 57943 PWs) bands (ev): -86.5084 -86.5084 -86.5082 -86.5082 -52.1992 -52.1992 -52.1992 -52.1992 -50.4723 -50.4723 -50.4722 -50.4722 -50.4603 -50.4603 -50.4603 -50.4603 -26.0187 -26.0187 -26.0136 -26.0136 -26.0134 -26.0134 -26.0134 -26.0134 -26.0124 -26.0124 -26.0124 -26.0124 -25.7857 -25.7857 -25.7837 -25.7837 -25.7837 -25.7837 -25.7782 -25.7782 -25.7746 -25.7746 -25.7746 -25.7746 -9.7969 -9.7969 -9.7904 -9.7904 -9.7754 -9.7754 -9.7537 -9.7537 -9.7477 -9.7477 -9.7439 -9.7439 -9.6567 -9.6567 -9.6439 -9.6439 -9.6167 -9.6167 -9.6021 -9.6021 -9.5889 -9.5889 -9.5474 -9.5474 -9.5213 -9.5213 -9.5032 -9.5032 -9.4905 -9.4905 -9.4876 -9.4876 -9.4685 -9.4685 -9.4574 -9.4574 -9.4373 -9.4373 -9.4263 -9.4263 -9.4076 -9.4076 -9.3916 -9.3916 -9.3798 -9.3798 -9.3721 -9.3721 -9.2748 -9.2748 -9.2566 -9.2566 -9.2475 -9.2475 -9.2348 -9.2348 -9.2305 -9.2305 -9.2176 -9.2176 -9.1977 -9.1977 -9.1914 -9.1914 -9.1726 -9.1726 -9.1455 -9.1455 -9.1346 -9.1346 -9.1295 -9.1295 -7.3529 -7.3529 -7.0957 -7.0957 -7.0035 -7.0035 -6.9852 -6.9852 -6.9829 -6.9829 -6.9557 -6.9557 -6.9290 -6.9290 -6.9251 -6.9251 1.1238 1.1238 1.1604 1.1604 1.9083 1.9083 1.9481 1.9481 2.0927 2.0927 2.1266 2.1266 2.1628 2.1628 2.2923 2.2923 2.3394 2.3394 2.3828 2.3828 2.4144 2.4144 2.4271 2.4271 2.4880 2.4880 2.5335 2.5335 2.5396 2.5396 2.5872 2.5872 2.7195 2.7195 2.7887 2.7887 3.0328 3.0328 3.1219 3.1219 3.1615 3.1615 3.2117 3.2117 3.2532 3.2532 3.3483 3.3483 4.4668 4.4668 4.4788 4.4788 4.5173 4.5173 4.5203 4.5203 4.7275 4.7275 4.7850 4.7850 4.8000 4.8000 4.8607 4.8607 4.8988 4.8988 4.9346 4.9346 5.5083 5.5083 7.1225 7.1225 7.2557 7.2557 7.6414 7.6414 7.6480 7.6480 7.7061 7.7061 7.8341 7.8341 7.8371 7.8371 8.1556 8.1556 8.4846 8.4846 8.6894 8.6894 8.6992 8.6992 8.7771 8.7771 8.7993 8.7993 8.9307 8.9308 8.9470 8.9470 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 0.9965 0.9965 0.8049 0.8049 0.5782 0.5782 0.0155 0.0155 0.0010 0.0010 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 0.0000 0.4308 ( 57918 PWs) bands (ev): -86.5084 -86.5084 -86.5081 -86.5081 -52.1992 -52.1992 -52.1991 -52.1991 -50.4722 -50.4722 -50.4722 -50.4722 -50.4604 -50.4604 -50.4603 -50.4603 -26.0174 -26.0174 -26.0149 -26.0149 -26.0131 -26.0131 -26.0131 -26.0131 -26.0126 -26.0126 -26.0126 -26.0126 -25.7839 -25.7839 -25.7814 -25.7814 -25.7814 -25.7814 -25.7801 -25.7801 -25.7769 -25.7769 -25.7769 -25.7769 -9.7880 -9.7880 -9.7832 -9.7832 -9.7739 -9.7739 -9.7633 -9.7633 -9.7560 -9.7560 -9.7557 -9.7557 -9.6338 -9.6338 -9.6289 -9.6289 -9.6115 -9.6115 -9.6054 -9.6054 -9.6042 -9.6042 -9.5657 -9.5657 -9.5125 -9.5125 -9.5004 -9.5004 -9.4940 -9.4940 -9.4738 -9.4738 -9.4668 -9.4668 -9.4623 -9.4623 -9.4332 -9.4332 -9.4240 -9.4240 -9.4000 -9.4000 -9.3925 -9.3925 -9.3843 -9.3843 -9.3794 -9.3794 -9.2692 -9.2692 -9.2576 -9.2576 -9.2331 -9.2331 -9.2250 -9.2250 -9.2169 -9.2169 -9.2078 -9.2078 -9.2073 -9.2073 -9.1989 -9.1989 -9.1758 -9.1758 -9.1673 -9.1673 -9.1565 -9.1565 -9.1467 -9.1467 -7.2677 -7.2677 -7.1331 -7.1331 -7.0056 -7.0056 -6.9886 -6.9886 -6.9694 -6.9694 -6.9668 -6.9668 -6.9413 -6.9413 -6.9379 -6.9379 1.1234 1.1234 1.1574 1.1574 1.9322 1.9322 1.9617 1.9617 2.0521 2.0521 2.0853 2.0853 2.1167 2.1167 2.2669 2.2669 2.3469 2.3469 2.3481 2.3481 2.4054 2.4054 2.4131 2.4131 2.5377 2.5377 2.5442 2.5442 2.5612 2.5612 2.5873 2.5873 2.6591 2.6591 2.6802 2.6802 3.0993 3.0993 3.1324 3.1324 3.2509 3.2509 3.2629 3.2629 3.2794 3.2794 3.3222 3.3222 4.4409 4.4409 4.4526 4.4526 4.4645 4.4645 4.4736 4.4736 4.7350 4.7350 4.7366 4.7366 4.8195 4.8195 4.8326 4.8326 4.8663 4.8663 4.8843 4.8843 6.0838 6.0838 6.6586 6.6586 7.4603 7.4603 7.7400 7.7400 7.7439 7.7439 7.9694 7.9694 7.9710 7.9710 8.0538 8.0538 8.3533 8.3533 8.5767 8.5767 8.5868 8.5868 8.5929 8.5929 8.7426 8.7426 8.7514 8.7514 8.8023 8.8023 8.9546 8.9546 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 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2.3608 2.4110 2.4197 2.4319 2.4431 2.4765 2.4957 2.5020 2.5115 2.5272 2.5298 2.5681 2.5790 2.6425 2.6709 2.7429 2.7557 3.0002 3.0378 3.0688 3.0823 3.1348 3.1634 3.1824 3.2054 3.2281 3.2455 3.2638 3.2953 4.4447 4.4587 4.4790 4.4851 4.4864 4.4999 4.5264 4.5309 4.6276 4.6298 4.7460 4.7506 4.7658 4.7663 4.7910 4.7935 4.8697 4.8738 4.9107 4.9118 6.1191 6.1207 7.0083 7.0111 7.3612 7.3666 7.6546 7.6619 7.7662 7.7720 7.8561 7.8605 7.8666 7.8671 8.0226 8.0341 8.2148 8.2151 8.3942 8.4054 8.5738 8.5753 8.5841 8.5884 8.7475 8.7517 8.8143 8.8164 8.8942 8.9015 8.9904 8.9905 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4308 ( 57805 PWs) bands (ev): -86.5081 -86.5081 -86.5079 -86.5079 -52.1991 -52.1991 -52.1991 -52.1991 -50.4722 -50.4722 -50.4722 -50.4722 -50.4603 -50.4603 -50.4602 -50.4602 -26.0166 -26.0166 -26.0145 -26.0145 -26.0140 -26.0140 -26.0133 -26.0133 -26.0129 -26.0129 -26.0124 -26.0124 -25.7839 -25.7839 -25.7829 -25.7829 -25.7814 -25.7814 -25.7785 -25.7785 -25.7770 -25.7770 -25.7769 -25.7769 -9.7960 -9.7943 -9.7869 -9.7849 -9.7733 -9.7685 -9.7649 -9.7627 -9.7540 -9.7494 -9.7473 -9.7437 -9.6518 -9.6496 -9.6360 -9.6337 -9.6182 -9.6129 -9.5934 -9.5920 -9.5900 -9.5728 -9.5530 -9.5493 -9.5165 -9.5147 -9.5058 -9.5023 -9.5013 -9.4890 -9.4808 -9.4783 -9.4782 -9.4743 -9.4741 -9.4709 -9.4435 -9.4384 -9.4233 -9.4134 -9.4047 -9.3971 -9.3956 -9.3944 -9.3842 -9.3783 -9.3746 -9.3690 -9.2662 -9.2613 -9.2509 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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 0.9995 0.9993 0.5395 0.4524 0.1897 0.1424 0.0304 0.0205 0.0065 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 = 0.3333 0.5774-0.0000 ( 57804 PWs) bands (ev): -86.5080 -86.5080 -86.5080 -86.5080 -52.1991 -52.1991 -52.1991 -52.1991 -50.4722 -50.4722 -50.4722 -50.4722 -50.4603 -50.4603 -50.4603 -50.4603 -26.0168 -26.0168 -26.0148 -26.0148 -26.0148 -26.0148 -26.0133 -26.0133 -26.0121 -26.0121 -26.0120 -26.0120 -25.7852 -25.7852 -25.7852 -25.7852 -25.7836 -25.7836 -25.7759 -25.7759 -25.7759 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3.0274 3.0602 3.1327 3.1327 3.1897 3.1918 3.2166 3.2166 3.2729 3.2729 4.4385 4.4385 4.4724 4.4724 4.4854 4.4963 4.5087 4.5087 4.6133 4.6133 4.7289 4.7391 4.7550 4.7550 4.8318 4.8318 4.8476 4.8535 4.8708 4.8708 6.4425 6.4425 7.1841 7.1959 7.2163 7.2163 7.4097 7.4097 7.9523 7.9523 8.0388 8.0394 8.0394 8.0419 8.0527 8.0800 8.0812 8.0812 8.2287 8.2287 8.4108 8.4108 8.7945 8.7989 8.8090 8.8090 8.8503 8.8683 8.8691 8.8691 8.9656 8.9658 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4308 ( 57840 PWs) bands (ev): -86.5081 -86.5081 -86.5081 -86.5081 -52.1991 -52.1991 -52.1991 -52.1991 -50.4722 -50.4722 -50.4722 -50.4722 -50.4603 -50.4603 -50.4603 -50.4603 -26.0159 -26.0159 -26.0143 -26.0143 -26.0143 -26.0143 -26.0141 -26.0141 -26.0126 -26.0126 -26.0126 -26.0126 -25.7836 -25.7836 -25.7836 -25.7836 -25.7814 -25.7814 -25.7775 -25.7775 -25.7775 -25.7775 -25.7769 -25.7769 -9.8044 -9.7946 -9.7837 -9.7834 -9.7834 -9.7605 -9.7605 -9.7604 -9.7531 -9.7531 -9.7403 -9.7403 -9.6580 -9.6580 -9.6401 -9.6254 -9.6166 -9.6166 -9.5878 -9.5878 -9.5768 -9.5589 -9.5589 -9.5462 -9.5216 -9.5216 -9.5080 -9.4996 -9.4927 -9.4927 -9.4829 -9.4819 -9.4819 -9.4774 -9.4774 -9.4758 -9.4541 -9.4292 -9.4292 -9.4171 -9.4041 -9.4041 -9.3927 -9.3927 -9.3812 -9.3736 -9.3736 -9.3644 -9.2609 -9.2609 -9.2456 -9.2451 -9.2410 -9.2410 -9.2303 -9.2303 -9.2291 -9.2188 -9.2170 -9.2170 -9.2121 -9.2004 -9.2004 -9.1983 -9.1833 -9.1833 -9.1766 -9.1557 -9.1518 -9.1518 -9.1476 -9.1476 -7.1624 -7.1609 -7.1608 -7.1608 -7.0185 -7.0185 -6.9954 -6.9954 -6.9888 -6.9883 -6.9882 -6.9882 -6.9485 -6.9471 -6.9467 -6.9467 1.2054 1.2074 1.2142 1.2142 2.0314 2.0314 2.0657 2.0657 2.0792 2.0857 2.1116 2.1116 2.1360 2.1566 2.1566 2.1605 2.2530 2.2530 2.3295 2.3295 2.3568 2.3943 2.4074 2.4074 2.4346 2.4477 2.4583 2.4583 2.5554 2.5554 2.6325 2.6325 2.6899 2.6987 2.7214 2.7214 3.0454 3.0454 3.0540 3.0667 3.1980 3.1980 3.2214 3.2223 3.2684 3.2684 3.2854 3.2854 4.3940 4.3940 4.4267 4.4267 4.4400 4.4414 4.4580 4.4580 4.7022 4.7022 4.7054 4.7121 4.7297 4.7297 4.8134 4.8134 4.8489 4.8576 4.8680 4.8680 6.5833 6.5833 7.0203 7.0203 7.6530 7.6603 7.6731 7.6731 8.0280 8.0340 8.0364 8.0364 8.2151 8.2242 8.2294 8.2294 8.2733 8.2733 8.2787 8.2787 8.5635 8.5664 8.5664 8.5665 8.6677 8.6808 8.6808 8.6839 8.7455 8.7455 8.9644 8.9650 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 0.9993 0.9989 0.9959 0.9959 0.3380 0.3380 0.0361 0.0194 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8043 ev ! total energy = -1435.27225335 Ry Harris-Foulkes estimate = -1435.27225336 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -977.62746469 Ry hartree contribution = 539.37886944 Ry xc contribution = -245.14735439 Ry ewald contribution = -751.87411639 Ry smearing contrib. (-TS) = -0.00218731 Ry convergence has been achieved in 15 iterations Writing output data file K6CoSe4.save init_run : 18.28s CPU 13.63s WALL ( 1 calls) electrons : 713.53s CPU 516.69s WALL ( 1 calls) Called by init_run: wfcinit : 15.24s CPU 11.57s WALL ( 1 calls) potinit : 0.44s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 492.00s CPU 399.70s WALL ( 16 calls) sum_band : 204.86s CPU 106.57s WALL ( 16 calls) v_of_rho : 1.08s CPU 0.56s WALL ( 16 calls) v_h : 0.10s CPU 0.05s WALL ( 16 calls) v_xc : 0.97s CPU 0.51s WALL ( 16 calls) newd : 14.89s CPU 9.28s WALL ( 16 calls) mix_rho : 1.03s CPU 0.54s WALL ( 16 calls) Called by c_bands: init_us_2 : 4.22s CPU 2.24s WALL ( 198 calls) cegterg : 443.53s CPU 374.10s WALL ( 96 calls) Called by sum_band: sum_band:bec : 5.49s CPU 2.80s WALL ( 96 calls) addusdens : 10.37s CPU 6.92s WALL ( 16 calls) Called by *egterg: h_psi : 311.24s CPU 238.84s WALL ( 412 calls) s_psi : 32.22s CPU 32.20s WALL ( 412 calls) g_psi : 0.95s CPU 0.96s WALL ( 310 calls) cdiaghg : 32.52s CPU 33.00s WALL ( 400 calls) cegterg:over : 24.43s CPU 24.42s WALL ( 310 calls) cegterg:upda : 22.56s CPU 24.02s WALL ( 310 calls) cegterg:last : 10.01s CPU 10.02s WALL ( 96 calls) cdiaghg:chol : 2.19s CPU 2.22s WALL ( 400 calls) cdiaghg:inve : 1.61s CPU 1.67s WALL ( 400 calls) cdiaghg:para : 3.14s CPU 3.15s WALL ( 800 calls) Called by h_psi: h_psi:vloc : 245.41s CPU 173.20s WALL ( 412 calls) h_psi:vnl : 63.50s CPU 63.52s WALL ( 412 calls) add_vuspsi : 32.25s CPU 32.29s WALL ( 412 calls) General routines calbec : 70.19s CPU 51.04s WALL ( 508 calls) fft : 3.11s CPU 1.58s WALL ( 306 calls) fftw : 347.31s CPU 218.13s WALL ( 252220 calls) Parallel routines fft_scatter : 70.18s CPU 55.65s WALL ( 252526 calls) PWSCF : 12m23.54s CPU 9m 6.24s WALL This run was terminated on: 19:35:55 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=