Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 4 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 70 69 19 5088 4991 713 Max 72 70 20 5094 5012 721 Sum 2525 2501 687 183277 180093 25815 bravais-lattice index = 14 lattice parameter (alat) = 8.8872 a.u. unit-cell volume = 1861.3618 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 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)= 8.887192 celldm(2)= 1.240320 celldm(3)= 2.137979 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.240320 0.000000 ) a(3) = ( 0.000000 0.000000 2.137979 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.806244 -0.000000 ) b(3) = ( 0.000000 0.000000 0.467732 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6201599 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0689893 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6201599 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0689893 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6201599 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0689893 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6201599 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0689893 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1559105), wk = 0.0555556 k( 3) = ( 0.0000000 0.2687479 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2687479 0.1559105), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1559105), wk = 0.1111111 k( 7) = ( 0.2500000 0.2687479 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2687479 0.1559105), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1559105), wk = 0.0555556 k( 11) = ( -0.5000000 0.2687479 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2687479 0.1559105), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 183277 G-vectors FFT dimensions: ( 54, 64, 120) Smooth grid: 180093 G-vectors FFT dimensions: ( 54, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.30 Mb ( 1280, 220) NL pseudopotentials 4.84 Mb ( 640, 496) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 5094) G-vector shells 0.02 Mb ( 2582) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.19 Mb ( 1280, 880) Each subspace H/S matrix 0.74 Mb ( 220, 220) Each matrix 3.33 Mb ( 496, 2, 220) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 183.99819, renormalised to 184.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 47.0 secs total energy = -1693.89409823 Ry Harris-Foulkes estimate = -1701.16570188 Ry estimated scf accuracy < 9.56469887 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 3.7 total cpu time spent up to now is 82.7 secs total energy = -1691.73799474 Ry Harris-Foulkes estimate = -1712.50235042 Ry estimated scf accuracy < 65.93612097 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 3.3 total cpu time spent up to now is 108.9 secs total energy = -1698.69735486 Ry Harris-Foulkes estimate = -1699.63566644 Ry estimated scf accuracy < 2.59767815 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 3.1 total cpu time spent up to now is 132.2 secs total energy = -1699.01922286 Ry Harris-Foulkes estimate = -1699.10624766 Ry estimated scf accuracy < 0.24867938 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 6.3 total cpu time spent up to now is 172.8 secs total energy = -1699.10994622 Ry Harris-Foulkes estimate = -1699.14992806 Ry estimated scf accuracy < 0.10002578 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 191.8 secs total energy = -1699.11628833 Ry Harris-Foulkes estimate = -1699.12646360 Ry estimated scf accuracy < 0.02053773 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 5.4 total cpu time spent up to now is 233.2 secs total energy = -1699.12593167 Ry Harris-Foulkes estimate = -1699.13525015 Ry estimated scf accuracy < 0.03373919 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 251.0 secs total energy = -1699.12616186 Ry Harris-Foulkes estimate = -1699.12787727 Ry estimated scf accuracy < 0.00645247 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 3.8 total cpu time spent up to now is 280.3 secs total energy = -1699.12841139 Ry Harris-Foulkes estimate = -1699.12843630 Ry estimated scf accuracy < 0.00020835 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 303.3 secs total energy = -1699.12839501 Ry Harris-Foulkes estimate = -1699.12845318 Ry estimated scf accuracy < 0.00021158 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 321.2 secs total energy = -1699.12839599 Ry Harris-Foulkes estimate = -1699.12840740 Ry estimated scf accuracy < 0.00005044 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 2.9 total cpu time spent up to now is 345.9 secs total energy = -1699.12840637 Ry Harris-Foulkes estimate = -1699.12840708 Ry estimated scf accuracy < 0.00000151 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 380.1 secs total energy = -1699.12840713 Ry Harris-Foulkes estimate = -1699.12840752 Ry estimated scf accuracy < 0.00000122 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 1.1 total cpu time spent up to now is 398.0 secs total energy = -1699.12840718 Ry Harris-Foulkes estimate = -1699.12840724 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-11, avg # of iterations = 3.9 total cpu time spent up to now is 431.4 secs total energy = -1699.12840729 Ry Harris-Foulkes estimate = -1699.12840730 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 449.3 secs total energy = -1699.12840728 Ry Harris-Foulkes estimate = -1699.12840729 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 3.2 total cpu time spent up to now is 476.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22493 PWs) bands (ev): -86.3861 -86.3861 -86.3859 -86.3859 -86.3858 -86.3858 -86.3857 -86.3857 -52.0417 -52.0417 -52.0416 -52.0416 -52.0409 -52.0409 -52.0408 -52.0408 -50.3681 -50.3681 -50.3681 -50.3681 -50.3672 -50.3672 -50.3672 -50.3672 -50.2160 -50.2160 -50.2159 -50.2159 -50.2150 -50.2150 -50.2149 -50.2149 -15.7489 -15.7489 -15.4635 -15.4635 -15.4547 -15.4547 -15.2475 -15.2475 -13.1703 -13.1703 -13.0830 -13.0830 -13.0654 -13.0654 -13.0513 -13.0513 -13.0186 -13.0186 -13.0036 -13.0036 -12.9012 -12.9012 -12.8732 -12.8732 -12.6434 -12.6434 -12.5998 -12.5998 -12.5768 -12.5768 -12.4553 -12.4553 -3.3333 -3.3333 -2.7554 -2.7554 -2.6512 -2.6512 -2.4495 -2.4495 -1.5638 -1.5638 -1.2834 -1.2834 -0.9754 -0.9754 -0.8768 -0.8768 -0.8657 -0.8657 -0.4747 -0.4747 -0.3626 -0.3626 -0.3273 -0.3273 -0.3028 -0.3028 -0.1820 -0.1820 -0.1359 -0.1359 0.1796 0.1796 0.5965 0.5965 0.8361 0.8361 1.2402 1.2402 1.3913 1.3913 1.4561 1.4561 1.5023 1.5023 1.7785 1.7785 1.8139 1.8139 2.0100 2.0100 2.0595 2.0595 2.1627 2.1627 2.4080 2.4080 2.5075 2.5075 2.6751 2.6751 2.7992 2.7992 2.8223 2.8223 2.9073 2.9073 3.1059 3.1059 3.1572 3.1572 3.2406 3.2406 3.2691 3.2691 3.3496 3.3496 3.4792 3.4792 3.8135 3.8135 3.8477 3.8477 3.8978 3.8978 3.9604 3.9604 3.9826 3.9826 4.0078 4.0078 4.1069 4.1069 4.3634 4.3634 4.4939 4.4939 5.2015 5.2015 5.2193 5.2193 5.2551 5.2551 5.3350 5.3350 5.3889 5.3889 5.3932 5.3932 5.4131 5.4131 5.4592 5.4592 5.4862 5.4862 5.5162 5.5162 5.5410 5.5410 5.7359 5.7359 5.8965 5.8965 5.9935 5.9935 6.2127 6.2127 6.7218 6.7218 6.8634 6.8634 6.9930 6.9930 7.0752 7.0752 7.0875 7.0875 10.9850 10.9850 13.0825 13.0825 13.1633 13.1633 13.7638 13.7638 14.0874 14.0874 14.3423 14.3423 14.3627 14.3627 14.3685 14.3685 14.6949 14.6949 14.7718 14.7718 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 0.4684 0.4684 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1559 ( 22522 PWs) bands (ev): -86.3864 -86.3864 -86.3860 -86.3860 -86.3859 -86.3859 -86.3858 -86.3858 -52.0417 -52.0417 -52.0417 -52.0417 -52.0410 -52.0410 -52.0408 -52.0408 -50.3682 -50.3682 -50.3682 -50.3682 -50.3673 -50.3673 -50.3672 -50.3672 -50.2160 -50.2160 -50.2160 -50.2160 -50.2150 -50.2150 -50.2150 -50.2150 -15.7078 -15.7078 -15.5984 -15.5984 -15.3391 -15.3391 -15.2688 -15.2688 -13.1460 -13.1460 -13.0935 -13.0935 -13.0758 -13.0758 -13.0602 -13.0602 -13.0133 -13.0133 -13.0060 -13.0060 -12.8932 -12.8932 -12.8793 -12.8793 -12.6424 -12.6424 -12.6291 -12.6291 -12.5283 -12.5283 -12.4759 -12.4759 -3.2231 -3.2231 -2.9537 -2.9537 -2.5697 -2.5697 -2.4452 -2.4452 -1.5055 -1.5055 -1.3678 -1.3678 -0.9150 -0.9150 -0.8755 -0.8755 -0.7819 -0.7819 -0.5543 -0.5543 -0.5383 -0.5383 -0.5128 -0.5128 -0.1985 -0.1985 -0.1325 -0.1325 0.0272 0.0272 0.1532 0.1532 0.6290 0.6290 0.7405 0.7405 1.2702 1.2702 1.3755 1.3755 1.4559 1.4559 1.5241 1.5241 1.8237 1.8237 1.9382 1.9382 2.1035 2.1035 2.1373 2.1373 2.1957 2.1957 2.3768 2.3768 2.3962 2.3962 2.6718 2.6718 2.7086 2.7086 2.7772 2.7772 3.0089 3.0089 3.0886 3.0886 3.0928 3.0928 3.2768 3.2768 3.3036 3.3036 3.3191 3.3191 3.5564 3.5564 3.7951 3.7951 3.8018 3.8018 3.8335 3.8335 3.8990 3.8990 3.9346 3.9346 3.9585 3.9585 4.0320 4.0320 4.3667 4.3667 4.6275 4.6275 5.2041 5.2041 5.2509 5.2509 5.2599 5.2599 5.3208 5.3208 5.3551 5.3551 5.4067 5.4067 5.4277 5.4277 5.4748 5.4748 5.5046 5.5046 5.5282 5.5282 5.5414 5.5414 5.6077 5.6077 5.9437 5.9437 5.9982 5.9982 6.3511 6.3511 6.5892 6.5892 6.9171 6.9171 6.9722 6.9722 7.0797 7.0797 7.0850 7.0850 11.3242 11.3242 12.1595 12.1595 13.6873 13.6873 14.0528 14.0528 14.1305 14.1305 14.1562 14.1562 14.2926 14.2926 14.5168 14.5168 14.5612 14.5612 14.7267 14.7267 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 0.0267 0.0267 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2687-0.0000 ( 22482 PWs) bands (ev): -86.3861 -86.3861 -86.3859 -86.3859 -86.3857 -86.3857 -86.3855 -86.3855 -52.0416 -52.0416 -52.0415 -52.0415 -52.0410 -52.0410 -52.0409 -52.0409 -50.3680 -50.3680 -50.3678 -50.3678 -50.3674 -50.3674 -50.3673 -50.3673 -50.2158 -50.2158 -50.2156 -50.2156 -50.2153 -50.2153 -50.2151 -50.2151 -15.6288 -15.6288 -15.4426 -15.4426 -15.4377 -15.4377 -15.3776 -15.3776 -13.2480 -13.2480 -13.2064 -13.2064 -13.1260 -13.1260 -13.0440 -13.0440 -12.9594 -12.9594 -12.9205 -12.9205 -12.9061 -12.9061 -12.8711 -12.8711 -12.5963 -12.5963 -12.5770 -12.5770 -12.5565 -12.5565 -12.5017 -12.5017 -3.1488 -3.1488 -2.8063 -2.8063 -2.6072 -2.6072 -2.4374 -2.4374 -1.3560 -1.3560 -1.1882 -1.1882 -1.0213 -1.0213 -1.0038 -1.0038 -0.6196 -0.6196 -0.4362 -0.4362 -0.3932 -0.3932 -0.3590 -0.3590 -0.2940 -0.2940 -0.0856 -0.0856 -0.0822 -0.0822 -0.0084 -0.0084 0.7588 0.7588 0.8778 0.8778 1.0718 1.0718 1.2576 1.2576 1.4985 1.4985 1.5312 1.5312 1.5670 1.5670 1.6756 1.6756 1.9814 1.9814 1.9997 1.9997 2.1620 2.1620 2.4772 2.4772 2.5104 2.5104 2.6545 2.6545 2.7288 2.7288 2.9653 2.9653 3.0157 3.0157 3.0721 3.0721 3.1828 3.1828 3.1901 3.1901 3.2304 3.2304 3.4272 3.4272 3.4384 3.4384 3.6237 3.6237 3.6419 3.6419 3.6897 3.6897 3.7777 3.7777 4.0315 4.0315 4.0982 4.0982 4.1179 4.1179 4.3768 4.3768 4.4322 4.4322 5.1176 5.1176 5.1514 5.1514 5.2326 5.2326 5.2535 5.2535 5.3254 5.3254 5.3855 5.3855 5.3919 5.3919 5.4171 5.4171 5.4688 5.4688 5.5798 5.5798 5.7746 5.7746 5.8463 5.8463 5.9498 5.9498 6.0184 6.0184 6.4453 6.4453 6.5460 6.5460 6.5974 6.5974 6.9793 6.9793 7.0081 7.0081 7.0449 7.0449 11.8171 11.8171 13.3878 13.3878 13.4419 13.4419 13.5588 13.5588 14.0201 14.0201 14.3996 14.3996 14.5075 14.5075 14.5826 14.5826 14.6493 14.6493 14.9079 14.9079 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 0.9999 0.9999 0.9726 0.9726 0.0173 0.0173 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 0.2687 0.1559 ( 22513 PWs) bands (ev): -86.3862 -86.3862 -86.3861 -86.3861 -86.3858 -86.3858 -86.3857 -86.3857 -52.0416 -52.0416 -52.0415 -52.0415 -52.0411 -52.0411 -52.0410 -52.0410 -50.3680 -50.3680 -50.3679 -50.3679 -50.3675 -50.3675 -50.3674 -50.3674 -50.2159 -50.2159 -50.2157 -50.2157 -50.2153 -50.2153 -50.2151 -50.2151 -15.5983 -15.5983 -15.5223 -15.5223 -15.3903 -15.3903 -15.3773 -15.3773 -13.2243 -13.2243 -13.1632 -13.1632 -13.1626 -13.1626 -13.0831 -13.0831 -12.9462 -12.9462 -12.9279 -12.9279 -12.8960 -12.8960 -12.8787 -12.8787 -12.5922 -12.5922 -12.5840 -12.5840 -12.5399 -12.5399 -12.5139 -12.5139 -3.0376 -3.0376 -2.7780 -2.7780 -2.7082 -2.7082 -2.5150 -2.5150 -1.3007 -1.3007 -1.2230 -1.2230 -0.9840 -0.9840 -0.9748 -0.9748 -0.5865 -0.5865 -0.5011 -0.5011 -0.4948 -0.4948 -0.4507 -0.4507 -0.1996 -0.1996 -0.1224 -0.1224 -0.0310 -0.0310 -0.0092 -0.0092 0.7814 0.7814 0.8433 0.8433 1.0991 1.0991 1.2027 1.2027 1.4604 1.4604 1.4931 1.4931 1.7554 1.7554 1.9154 1.9154 2.0307 2.0307 2.0738 2.0738 2.0827 2.0827 2.4172 2.4172 2.5039 2.5039 2.5630 2.5630 2.7324 2.7324 2.7431 2.7431 3.0405 3.0405 3.1466 3.1466 3.1862 3.1862 3.2498 3.2498 3.2752 3.2752 3.4029 3.4029 3.4544 3.4544 3.5765 3.5765 3.6045 3.6045 3.7052 3.7052 3.8014 3.8014 3.9545 3.9545 4.0952 4.0952 4.1798 4.1798 4.2071 4.2071 4.4011 4.4011 5.1568 5.1568 5.1680 5.1680 5.2285 5.2285 5.2380 5.2380 5.3607 5.3607 5.3806 5.3806 5.4100 5.4100 5.4379 5.4379 5.4950 5.4950 5.6746 5.6746 5.6773 5.6773 5.8079 5.8079 5.9637 5.9637 6.0290 6.0290 6.4593 6.4593 6.5129 6.5129 6.7152 6.7152 6.8906 6.8906 7.0259 7.0259 7.0518 7.0518 12.0689 12.0689 12.7235 12.7235 13.4762 13.4762 13.7006 13.7006 14.1462 14.1462 14.4268 14.4268 14.4547 14.4547 14.6031 14.6031 14.8320 14.8320 15.0829 15.0829 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 0.9983 0.9983 0.0063 0.0063 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 = 0.2500-0.0000-0.0000 ( 22475 PWs) bands (ev): -86.3861 -86.3861 -86.3858 -86.3858 -86.3858 -86.3858 -86.3852 -86.3852 -52.0417 -52.0417 -52.0416 -52.0416 -52.0410 -52.0410 -52.0408 -52.0408 -50.3680 -50.3680 -50.3680 -50.3680 -50.3674 -50.3674 -50.3672 -50.3672 -50.2159 -50.2159 -50.2159 -50.2159 -50.2150 -50.2150 -50.2150 -50.2150 -15.6652 -15.6652 -15.4542 -15.4542 -15.3845 -15.3845 -15.2339 -15.2339 -13.1904 -13.1904 -13.1334 -13.1334 -13.0529 -13.0529 -13.0466 -13.0466 -13.0314 -13.0314 -13.0247 -13.0247 -12.9238 -12.9238 -12.8992 -12.8992 -12.7077 -12.7077 -12.6732 -12.6732 -12.5858 -12.5858 -12.5079 -12.5079 -3.2222 -3.2222 -2.7866 -2.7866 -2.6942 -2.6942 -2.5034 -2.5034 -1.2265 -1.2265 -1.1045 -1.1045 -0.8673 -0.8673 -0.8229 -0.8229 -0.6104 -0.6104 -0.5452 -0.5452 -0.4082 -0.4082 -0.4031 -0.4031 -0.2924 -0.2924 -0.0037 -0.0037 0.0483 0.0483 0.0880 0.0880 0.6494 0.6494 0.8048 0.8048 1.2371 1.2371 1.2743 1.2743 1.4121 1.4121 1.4559 1.4559 1.6815 1.6815 1.7775 1.7775 1.8146 1.8146 1.8622 1.8622 2.1186 2.1186 2.4092 2.4092 2.5648 2.5648 2.6960 2.6960 2.8046 2.8046 2.8619 2.8619 2.9482 2.9482 3.0131 3.0131 3.0798 3.0798 3.1059 3.1059 3.1391 3.1391 3.3130 3.3130 3.5939 3.5939 3.6195 3.6195 3.6352 3.6352 3.9224 3.9224 3.9337 3.9337 3.9706 3.9706 4.1767 4.1767 4.2692 4.2692 4.4579 4.4579 4.6044 4.6044 5.0588 5.0588 5.0888 5.0888 5.1440 5.1440 5.2047 5.2047 5.2128 5.2128 5.4201 5.4201 5.4608 5.4608 5.5473 5.5473 5.5924 5.5924 5.6384 5.6384 5.7412 5.7412 5.7589 5.7589 6.0504 6.0504 6.1435 6.1435 6.3304 6.3304 6.6408 6.6408 6.8143 6.8143 6.9083 6.9083 6.9263 6.9263 6.9436 6.9436 11.6987 11.6987 13.2904 13.2904 13.4128 13.4128 13.6805 13.6805 13.9867 13.9867 14.0065 14.0065 14.1604 14.1604 14.2718 14.2718 14.6866 14.6866 14.7928 14.7943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1559 ( 22490 PWs) bands (ev): -86.3862 -86.3862 -86.3860 -86.3860 -86.3856 -86.3856 -86.3855 -86.3855 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2.9603 2.9890 2.9890 3.1052 3.1052 3.2265 3.2265 3.3998 3.3998 3.6428 3.6428 3.7102 3.7102 3.7242 3.7242 3.8382 3.8382 3.9225 3.9225 3.9385 3.9385 4.0477 4.0477 4.2007 4.2007 4.4925 4.4925 4.6685 4.6685 5.0610 5.0610 5.0809 5.0809 5.1763 5.1763 5.2096 5.2096 5.2729 5.2729 5.4418 5.4418 5.5007 5.5007 5.5354 5.5354 5.5807 5.5807 5.6019 5.6019 5.6698 5.6698 5.7028 5.7028 6.0826 6.0826 6.1270 6.1270 6.3974 6.3974 6.5426 6.5426 6.8565 6.8565 6.9043 6.9043 6.9310 6.9310 6.9400 6.9400 11.9794 11.9794 12.6519 12.6519 13.6449 13.6449 13.8312 13.8312 14.0288 14.0288 14.0394 14.0394 14.2153 14.2153 14.3434 14.3434 14.5035 14.5035 14.6863 14.6863 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 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-0.3720 -0.2699 -0.2699 -0.2539 -0.2539 -0.1190 -0.1190 0.0241 0.0241 0.0265 0.0265 0.6635 0.6635 0.7966 0.7966 0.8651 0.8651 1.1338 1.1338 1.4648 1.4648 1.5631 1.5631 1.5990 1.5990 1.7313 1.7313 1.8570 1.8570 2.1135 2.1135 2.2173 2.2173 2.3581 2.3581 2.3778 2.3778 2.6407 2.6407 2.7479 2.7479 2.8480 2.8480 2.9631 2.9631 3.0720 3.0720 3.1126 3.1126 3.1419 3.1419 3.2417 3.2417 3.3051 3.3051 3.4781 3.4781 3.5534 3.5534 3.7183 3.7183 3.8056 3.8056 3.9062 3.9062 3.9487 3.9487 3.9923 3.9923 4.0212 4.0212 4.3294 4.3294 4.3814 4.3814 5.0609 5.0609 5.1082 5.1082 5.2328 5.2328 5.3056 5.3056 5.3445 5.3445 5.3708 5.3708 5.4662 5.4662 5.5082 5.5082 5.6136 5.6136 5.6464 5.6464 5.7612 5.7612 5.7827 5.7827 5.9848 5.9848 6.0670 6.0670 6.3042 6.3042 6.3993 6.3993 6.7042 6.7042 6.9659 6.9659 6.9731 6.9731 7.0554 7.0554 12.3951 12.3951 13.5589 13.5589 13.6810 13.6810 13.8282 13.8282 13.9212 13.9212 13.9944 13.9944 14.4492 14.4492 14.4939 14.4939 14.7658 14.7658 14.9077 14.9077 occupation numbers 1.0000 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2.8234 2.8234 2.8234 2.8234 3.2588 3.2588 3.2588 3.2588 3.5556 3.5556 3.5556 3.5556 3.8452 3.8452 3.8452 3.8452 3.9002 3.9002 3.9002 3.9002 4.3423 4.3423 4.3423 4.3423 4.7071 4.7071 4.7071 4.7071 5.0471 5.0471 5.0471 5.0471 5.0866 5.0866 5.0866 5.0866 5.3260 5.3260 5.3260 5.3260 5.5170 5.5170 5.5170 5.5170 5.5709 5.5709 5.5709 5.5709 5.8805 5.8805 5.8805 5.8805 6.4810 6.4810 6.4810 6.4810 6.5173 6.5173 6.5173 6.5173 6.5518 6.5518 6.5518 6.5518 6.7899 6.7899 6.7899 6.7899 12.9563 12.9563 12.9563 12.9563 13.7710 13.7710 13.7710 13.7710 13.8330 13.8330 13.8330 13.8330 14.1867 14.1867 14.1867 14.1867 14.4760 14.4760 14.4760 14.4760 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 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-0.1779 -0.1779 -0.1410 -0.1410 -0.1410 -0.1410 0.2479 0.2479 0.2479 0.2479 0.9422 0.9422 0.9422 0.9422 0.9705 0.9705 0.9705 0.9705 1.4506 1.4506 1.4506 1.4506 1.5304 1.5304 1.5304 1.5304 1.7689 1.7689 1.7689 1.7689 2.1021 2.1021 2.1021 2.1021 2.6902 2.6902 2.6902 2.6902 2.7531 2.7531 2.7531 2.7531 2.7663 2.7663 2.7663 2.7663 2.8111 2.8111 2.8111 2.8111 3.3654 3.3654 3.3654 3.3654 3.6314 3.6314 3.6314 3.6314 3.7580 3.7580 3.7580 3.7580 3.8993 3.8993 3.8993 3.8993 4.4282 4.4282 4.4282 4.4282 4.6498 4.6498 4.6498 4.6498 5.0670 5.0670 5.0670 5.0670 5.1022 5.1022 5.1022 5.1022 5.3800 5.3800 5.3800 5.3800 5.4993 5.4993 5.4993 5.4993 5.5900 5.5900 5.5900 5.5900 5.7582 5.7582 5.7582 5.7582 6.4711 6.4711 6.4711 6.4711 6.5151 6.5151 6.5151 6.5151 6.5425 6.5425 6.5425 6.5425 6.8209 6.8209 6.8209 6.8209 13.0408 13.0408 13.0408 13.0408 13.8414 13.8414 13.8414 13.8414 13.8873 13.8873 13.8873 13.8873 14.0498 14.0498 14.0498 14.0498 14.5036 14.5036 14.5036 14.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2687 0.0000 ( 22462 PWs) bands (ev): -86.3858 -86.3858 -86.3858 -86.3858 -86.3855 -86.3855 -86.3855 -86.3855 -52.0413 -52.0413 -52.0413 -52.0413 -52.0412 -52.0412 -52.0411 -52.0411 -50.3678 -50.3678 -50.3678 -50.3678 -50.3674 -50.3674 -50.3674 -50.3674 -50.2157 -50.2157 -50.2157 -50.2157 -50.2152 -50.2152 -50.2152 -50.2152 -15.4392 -15.4392 -15.4390 -15.4390 -15.3117 -15.3117 -15.3114 -15.3114 -13.2942 -13.2942 -13.2940 -13.2940 -13.0718 -13.0718 -13.0708 -13.0708 -13.0599 -13.0599 -13.0594 -13.0594 -12.9087 -12.9087 -12.9086 -12.9086 -12.6743 -12.6743 -12.6721 -12.6721 -12.6004 -12.6004 -12.5987 -12.5987 -2.7981 -2.7981 -2.7963 -2.7963 -2.6932 -2.6932 -2.6913 -2.6913 -0.8262 -0.8262 -0.8234 -0.8234 -0.5947 -0.5947 -0.5939 -0.5939 -0.5020 -0.5020 -0.4999 -0.4999 -0.4027 -0.4027 -0.3998 -0.3998 -0.2867 -0.2867 -0.2857 -0.2857 0.3715 0.3715 0.3725 0.3725 0.6325 0.6325 0.6337 0.6337 0.8227 0.8227 0.8229 0.8229 1.7049 1.7049 1.7055 1.7055 1.7733 1.7733 1.7804 1.7804 1.8699 1.8699 1.8812 1.8812 1.9966 1.9966 1.9993 1.9993 2.4784 2.4784 2.4811 2.4811 2.6074 2.6074 2.6095 2.6095 2.9509 2.9509 2.9542 2.9542 3.0562 3.0562 3.0605 3.0605 3.1731 3.1731 3.1804 3.1804 3.3815 3.3815 3.3824 3.3824 3.7750 3.7750 3.7764 3.7764 3.9779 3.9779 3.9837 3.9837 4.1415 4.1415 4.1538 4.1538 4.4008 4.4008 4.4094 4.4094 5.1574 5.1574 5.1747 5.1747 5.2723 5.2723 5.2967 5.2967 5.4225 5.4225 5.4292 5.4292 5.4562 5.4562 5.4796 5.4796 5.5947 5.5947 5.6012 5.6012 5.8079 5.8079 5.8197 5.8197 6.0973 6.0973 6.1102 6.1102 6.1600 6.1600 6.1660 6.1660 6.8632 6.8632 6.8642 6.8642 7.0010 7.0010 7.0113 7.0113 13.4350 13.4350 13.4356 13.4356 13.7698 13.7698 13.7722 13.7722 14.1609 14.1609 14.1627 14.1627 14.5039 14.5039 14.5060 14.5060 14.5843 14.5843 14.5843 14.5843 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 0.9983 0.9983 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2687 0.1559 ( 22472 PWs) bands (ev): -86.3857 -86.3857 -86.3857 -86.3857 -86.3856 -86.3856 -86.3856 -86.3856 -52.0413 -52.0413 -52.0413 -52.0413 -52.0412 -52.0412 -52.0412 -52.0412 -50.3678 -50.3678 -50.3678 -50.3678 -50.3674 -50.3674 -50.3674 -50.3674 -50.2157 -50.2157 -50.2157 -50.2157 -50.2152 -50.2152 -50.2151 -50.2151 -15.4380 -15.4380 -15.4379 -15.4379 -15.3131 -15.3131 -15.3129 -15.3129 -13.2661 -13.2661 -13.2660 -13.2660 -13.1664 -13.1664 -13.1663 -13.1663 -12.9755 -12.9755 -12.9752 -12.9752 -12.9222 -12.9222 -12.9221 -12.9221 -12.6763 -12.6763 -12.6752 -12.6752 -12.6011 -12.6011 -12.6002 -12.6002 -2.7952 -2.7952 -2.7942 -2.7942 -2.7004 -2.7004 -2.6994 -2.6994 -0.7937 -0.7937 -0.7913 -0.7913 -0.6724 -0.6724 -0.6707 -0.6707 -0.5516 -0.5516 -0.5514 -0.5514 -0.3292 -0.3292 -0.3286 -0.3286 -0.1257 -0.1257 -0.1256 -0.1256 0.2021 0.2021 0.2029 0.2029 0.6935 0.6935 0.6946 0.6946 0.7959 0.7959 0.7961 0.7961 1.7456 1.7456 1.7471 1.7471 1.7899 1.7899 1.7908 1.7908 1.8746 1.8746 1.8800 1.8800 1.9758 1.9758 1.9780 1.9780 2.4184 2.4184 2.4204 2.4204 2.4973 2.4973 2.4990 2.4990 2.9269 2.9269 2.9316 2.9316 2.9965 2.9965 3.0005 3.0005 3.3130 3.3130 3.3137 3.3137 3.5848 3.5848 3.5865 3.5865 3.7273 3.7273 3.7310 3.7310 3.8837 3.8837 3.8866 3.8866 4.2302 4.2302 4.2310 4.2310 4.3717 4.3717 4.3770 4.3770 5.2086 5.2086 5.2207 5.2207 5.2837 5.2837 5.2992 5.2992 5.4195 5.4195 5.4261 5.4261 5.4569 5.4569 5.4736 5.4736 5.6029 5.6029 5.6110 5.6110 5.7291 5.7291 5.7417 5.7417 6.0687 6.0687 6.0759 6.0759 6.1594 6.1594 6.1608 6.1608 6.8870 6.8870 6.8877 6.8877 6.9982 6.9982 7.0041 7.0041 13.4615 13.4615 13.4624 13.4624 13.7779 13.7779 13.7789 13.7789 14.1838 14.1838 14.1895 14.1895 14.4015 14.4015 14.4047 14.4047 14.5825 14.5825 14.5846 14.5846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8948 ev ! total energy = -1699.12840728 Ry Harris-Foulkes estimate = -1699.12840729 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1187.33901940 Ry hartree contribution = 676.31116531 Ry xc contribution = -253.12791107 Ry ewald contribution = -934.97248048 Ry smearing contrib. (-TS) = -0.00016164 Ry convergence has been achieved in 17 iterations Writing output data file CoPO4.save init_run : 12.24s CPU 8.04s WALL ( 1 calls) electrons : 614.79s CPU 466.45s WALL ( 1 calls) Called by init_run: wfcinit : 10.70s CPU 7.09s WALL ( 1 calls) potinit : 0.35s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 501.01s CPU 406.32s WALL ( 17 calls) sum_band : 103.59s CPU 54.24s WALL ( 17 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.30s CPU 0.16s WALL ( 18 calls) newd : 9.44s CPU 5.50s WALL ( 18 calls) mix_rho : 0.48s CPU 0.25s WALL ( 17 calls) Called by c_bands: init_us_2 : 2.92s CPU 1.48s WALL ( 420 calls) cegterg : 471.82s CPU 391.00s WALL ( 204 calls) Called by sum_band: sum_band:bec : 5.44s CPU 2.75s WALL ( 204 calls) addusdens : 3.79s CPU 2.68s WALL ( 17 calls) Called by *egterg: h_psi : 270.81s CPU 191.21s WALL ( 854 calls) s_psi : 26.90s CPU 26.75s WALL ( 854 calls) g_psi : 0.81s CPU 0.91s WALL ( 638 calls) cdiaghg : 90.15s CPU 91.52s WALL ( 842 calls) cegterg:over : 29.74s CPU 29.66s WALL ( 638 calls) cegterg:upda : 28.86s CPU 29.23s WALL ( 638 calls) cegterg:last : 9.83s CPU 9.86s WALL ( 204 calls) cdiaghg:chol : 6.06s CPU 6.20s WALL ( 842 calls) cdiaghg:inve : 4.66s CPU 4.69s WALL ( 842 calls) cdiaghg:para : 8.94s CPU 9.10s WALL ( 1684 calls) Called by h_psi: h_psi:vloc : 210.58s CPU 131.99s WALL ( 854 calls) h_psi:vnl : 57.09s CPU 56.82s WALL ( 854 calls) add_vuspsi : 27.48s CPU 27.58s WALL ( 854 calls) General routines calbec : 60.77s CPU 45.10s WALL ( 1058 calls) fft : 0.95s CPU 0.49s WALL ( 542 calls) ffts : 0.24s CPU 0.13s WALL ( 140 calls) fftw : 248.72s CPU 148.59s WALL ( 578196 calls) interpolate : 0.40s CPU 0.22s WALL ( 140 calls) Parallel routines fft_scatter : 100.69s CPU 69.01s WALL ( 578878 calls) PWSCF : 10m36.58s CPU 8m 6.57s WALL This run was terminated on: 0:39:11 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=