Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:31 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 22 6 2335 1163 168 Max 36 23 7 2346 1181 177 Sum 2539 1615 439 168345 84409 12443 bravais-lattice index = 14 lattice parameter (alat) = 10.7903 a.u. unit-cell volume = 1766.3595 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.790335 celldm(2)= 1.000000 celldm(3)= 1.623468 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 1.623468 ) 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 0.615965 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 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 ) ( -0.8117338 ) 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 ) ( -0.8117338 ) 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 ) ( -0.8117338 ) 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 ) ( -0.8117338 ) 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 ) ( -0.8117338 ) 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 ) ( -0.8117338 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2053218), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2053218), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2053218), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2053218), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2053218), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2053218), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2053218), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 168345 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 84409 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 312, 154) NL pseudopotentials 0.79 Mb ( 156, 332) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2339) G-vector shells 0.01 Mb ( 1160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 312, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.56 Mb ( 332, 2, 154) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 127.92327, renormalised to 128.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 23.4 secs total energy = -843.76561218 Ry Harris-Foulkes estimate = -845.29023408 Ry estimated scf accuracy < 2.03760576 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.1 total cpu time spent up to now is 42.9 secs total energy = -844.31199524 Ry Harris-Foulkes estimate = -845.21750951 Ry estimated scf accuracy < 1.82196197 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.0 total cpu time spent up to now is 57.0 secs total energy = -844.68960570 Ry Harris-Foulkes estimate = -844.69115119 Ry estimated scf accuracy < 0.00895971 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-06, avg # of iterations = 10.0 total cpu time spent up to now is 85.3 secs total energy = -844.69332509 Ry Harris-Foulkes estimate = -844.69398794 Ry estimated scf accuracy < 0.00128482 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.1 total cpu time spent up to now is 97.9 secs total energy = -844.69360776 Ry Harris-Foulkes estimate = -844.69368500 Ry estimated scf accuracy < 0.00018805 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 112.5 secs total energy = -844.69364562 Ry Harris-Foulkes estimate = -844.69364462 Ry estimated scf accuracy < 0.00001509 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 126.6 secs total energy = -844.69364829 Ry Harris-Foulkes estimate = -844.69364800 Ry estimated scf accuracy < 0.00000099 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 139.6 secs total energy = -844.69364846 Ry Harris-Foulkes estimate = -844.69364849 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 152.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10527 PWs) bands (ev): -24.4664 -24.4664 -24.4409 -24.4409 -24.4255 -24.4255 -24.4115 -24.4115 -20.2751 -20.2751 -20.2643 -20.2643 -19.2643 -19.2643 -19.2558 -19.2558 -19.2420 -19.2420 -19.2335 -19.2335 -18.9586 -18.9586 -18.9031 -18.9031 -18.5952 -18.5952 -18.5951 -18.5951 -18.5705 -18.5705 -18.5705 -18.5705 -8.2455 -8.2455 -8.1739 -8.1739 -8.1148 -8.1148 -8.0886 -8.0886 -7.9941 -7.9941 -7.9838 -7.9838 -7.9270 -7.9270 -7.9001 -7.9001 -7.8660 -7.8660 -7.8331 -7.8331 -7.8191 -7.8191 -7.8170 -7.8170 -5.3890 -5.3890 -5.2962 -5.2962 -2.4602 -2.4602 -2.4317 -2.4317 -2.4241 -2.4241 -2.3872 -2.3872 -2.3759 -2.3759 -2.3532 -2.3532 -0.9867 -0.9867 -0.9828 -0.9828 -0.9824 -0.9824 -0.9738 -0.9738 -0.8280 -0.8280 -0.7482 -0.7482 -0.0500 -0.0500 -0.0468 -0.0468 0.0100 0.0100 0.0151 0.0151 0.1246 0.1246 0.1484 0.1484 0.2246 0.2246 0.2632 0.2632 0.2665 0.2665 0.3373 0.3373 0.3568 0.3568 0.5290 0.5290 0.5524 0.5524 0.6430 0.6430 0.6558 0.6558 0.8190 0.8190 0.9657 0.9657 0.9878 0.9878 1.0527 1.0527 1.1021 1.1021 1.1243 1.1243 1.1471 1.1471 7.4431 7.4431 8.5158 8.5158 10.5539 10.5539 11.1212 11.1212 11.4005 11.4005 11.6339 11.6339 11.6422 11.6422 11.7332 11.7332 11.7459 11.7459 12.5077 12.5077 12.5189 12.5189 12.7691 12.7691 12.7708 12.7708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 10534 PWs) bands (ev): -24.4616 -24.4616 -24.4499 -24.4499 -24.4194 -24.4194 -24.4135 -24.4135 -20.2725 -20.2725 -20.2671 -20.2671 -19.2589 -19.2589 -19.2504 -19.2504 -19.2478 -19.2478 -19.2392 -19.2392 -18.9446 -18.9446 -18.9169 -18.9169 -18.5889 -18.5889 -18.5888 -18.5888 -18.5765 -18.5765 -18.5765 -18.5765 -8.2277 -8.2277 -8.1925 -8.1925 -8.1059 -8.1059 -8.0928 -8.0928 -7.9801 -7.9801 -7.9615 -7.9615 -7.9482 -7.9482 -7.9161 -7.9161 -7.8494 -7.8494 -7.8367 -7.8367 -7.8267 -7.8267 -7.8266 -7.8266 -5.3676 -5.3676 -5.3211 -5.3211 -2.4498 -2.4498 -2.4317 -2.4317 -2.4131 -2.4131 -2.3891 -2.3891 -2.3802 -2.3802 -2.3590 -2.3590 -0.9868 -0.9868 -0.9848 -0.9848 -0.9816 -0.9816 -0.9772 -0.9772 -0.8296 -0.8296 -0.7955 -0.7955 -0.0314 -0.0314 -0.0303 -0.0303 -0.0025 -0.0025 0.0005 0.0005 0.1659 0.1659 0.2041 0.2041 0.2730 0.2730 0.2920 0.2920 0.3187 0.3187 0.3234 0.3234 0.3361 0.3361 0.5674 0.5674 0.5853 0.5853 0.6175 0.6175 0.6406 0.6406 0.6658 0.6658 0.9856 0.9856 1.0078 1.0078 1.0582 1.0582 1.0766 1.0766 1.0792 1.0792 1.1230 1.1230 7.6908 7.6908 8.2212 8.2212 10.6394 10.6394 10.8632 10.8632 11.7724 11.7724 11.7823 11.7824 11.8435 11.8435 11.8598 11.8598 11.8706 11.8706 12.3359 12.3359 12.3482 12.3482 12.4907 12.4908 12.4921 12.4978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 10527 PWs) bands (ev): -24.4621 -24.4621 -24.4397 -24.4397 -24.4255 -24.4254 -24.4137 -24.4137 -20.2703 -20.2703 -20.2591 -20.2591 -19.2749 -19.2745 -19.2621 -19.2620 -19.2516 -19.2516 -19.2378 -19.2378 -18.9472 -18.9469 -18.8952 -18.8951 -18.6065 -18.6065 -18.5943 -18.5943 -18.5818 -18.5818 -18.5687 -18.5687 -8.2273 -8.2268 -8.1667 -8.1644 -8.1141 -8.1128 -8.0918 -8.0891 -7.9782 -7.9735 -7.9651 -7.9616 -7.9150 -7.9143 -7.8988 -7.8979 -7.8487 -7.8462 -7.8347 -7.8306 -7.8252 -7.8172 -7.8074 -7.8053 -5.3376 -5.3367 -5.2583 -5.2580 -2.4971 -2.4950 -2.4435 -2.4386 -2.4265 -2.4246 -2.3804 -2.3780 -2.3317 -2.3272 -2.2894 -2.2879 -1.0442 -1.0436 -1.0151 -1.0135 -0.9621 -0.9614 -0.9415 -0.9410 -0.8134 -0.8092 -0.7459 -0.7405 -0.1384 -0.1370 -0.1072 -0.1070 -0.0770 -0.0769 -0.0174 -0.0157 0.1079 0.1095 0.1733 0.1740 0.1796 0.1819 0.2209 0.2276 0.2393 0.2502 0.2620 0.2651 0.3256 0.3256 0.5090 0.5102 0.5494 0.5507 0.6008 0.6040 0.6660 0.6681 0.7808 0.7901 0.9549 0.9597 0.9880 0.9918 1.0169 1.0225 1.0728 1.0730 1.1010 1.1012 1.1152 1.1170 7.7055 7.7067 8.6518 8.6527 10.7359 10.7366 11.1920 11.2104 11.4795 11.4893 11.7524 11.7557 11.7777 11.7778 11.8307 11.8323 11.8828 11.8831 12.3295 12.3336 12.6522 12.6526 12.6775 12.6815 12.9182 12.9187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2053 ( 10527 PWs) bands (ev): -24.4578 -24.4578 -24.4475 -24.4475 -24.4204 -24.4204 -24.4153 -24.4153 -20.2676 -20.2676 -20.2621 -20.2621 -19.2693 -19.2691 -19.2589 -19.2589 -19.2548 -19.2548 -19.2439 -19.2439 -18.9340 -18.9338 -18.9079 -18.9079 -18.6003 -18.6003 -18.5880 -18.5879 -18.5877 -18.5877 -18.5749 -18.5749 -8.2122 -8.2116 -8.1826 -8.1804 -8.1067 -8.1059 -8.0963 -8.0934 -7.9671 -7.9646 -7.9430 -7.9422 -7.9372 -7.9315 -7.9034 -7.9020 -7.8458 -7.8456 -7.8340 -7.8313 -7.8276 -7.8236 -7.8149 -7.8111 -5.3191 -5.3184 -5.2794 -5.2790 -2.4843 -2.4837 -2.4585 -2.4555 -2.4151 -2.4148 -2.3920 -2.3910 -2.3138 -2.3113 -2.2930 -2.2926 -1.0499 -1.0498 -1.0343 -1.0335 -0.9578 -0.9575 -0.9474 -0.9472 -0.7951 -0.7933 -0.7613 -0.7584 -0.1250 -0.1233 -0.1054 -0.1043 -0.0615 -0.0615 -0.0322 -0.0314 0.1239 0.1243 0.1570 0.1578 0.1917 0.1971 0.2150 0.2182 0.2775 0.2781 0.3133 0.3133 0.3446 0.3482 0.5345 0.5357 0.5722 0.5730 0.5886 0.5887 0.6436 0.6442 0.7076 0.7098 0.9668 0.9668 0.9914 0.9923 1.0268 1.0279 1.0465 1.0476 1.0643 1.0651 1.1083 1.1087 7.9253 7.9265 8.3947 8.3958 10.7894 10.7931 10.9623 10.9715 11.8130 11.8288 11.8742 11.8790 11.9028 11.9031 11.9809 11.9838 11.9879 11.9906 12.2308 12.2350 12.4768 12.4786 12.4912 12.4920 12.6446 12.6447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10557 PWs) bands (ev): -24.4518 -24.4518 -24.4371 -24.4371 -24.4261 -24.4261 -24.4193 -24.4193 -20.2599 -20.2599 -20.2490 -20.2490 -19.2983 -19.2978 -19.2818 -19.2815 -19.2676 -19.2676 -19.2412 -19.2412 -18.9175 -18.9171 -18.8796 -18.8794 -18.6302 -18.6301 -18.6091 -18.6090 -18.5926 -18.5926 -18.5651 -18.5651 -8.1859 -8.1846 -8.1504 -8.1471 -8.1155 -8.1135 -8.0984 -8.0931 -7.9484 -7.9453 -7.9128 -7.9086 -7.9017 -7.8944 -7.8786 -7.8758 -7.8392 -7.8358 -7.8255 -7.8224 -7.8089 -7.8015 -7.7992 -7.7960 -5.2256 -5.2247 -5.1807 -5.1805 -2.5964 -2.5947 -2.5291 -2.5268 -2.4059 -2.4056 -2.3602 -2.3598 -2.1574 -2.1552 -2.1280 -2.1270 -1.1543 -1.1537 -1.0940 -1.0929 -0.9082 -0.9079 -0.8559 -0.8559 -0.7701 -0.7602 -0.7214 -0.7110 -0.3326 -0.3264 -0.3024 -0.2969 -0.1212 -0.1197 -0.0949 -0.0942 -0.0389 -0.0360 -0.0232 -0.0217 0.0169 0.0202 0.0609 0.0624 0.2452 0.2464 0.2859 0.2870 0.3887 0.3923 0.4582 0.4673 0.5631 0.5634 0.5697 0.5708 0.6994 0.7041 0.7214 0.7253 0.9190 0.9218 0.9424 0.9441 0.9790 0.9850 1.0251 1.0256 1.0411 1.0433 1.0914 1.0944 8.3213 8.3232 8.9104 8.9112 11.1197 11.1333 11.1752 11.1754 11.7047 11.7067 11.9926 11.9931 12.0098 12.0158 12.0942 12.0946 12.2250 12.2251 12.2870 12.2902 12.5560 12.5585 12.9211 12.9223 13.0998 13.1036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 10560 PWs) bands (ev): -24.4488 -24.4488 -24.4419 -24.4419 -24.4232 -24.4232 -24.4203 -24.4203 -20.2574 -20.2573 -20.2519 -20.2519 -19.2941 -19.2939 -19.2858 -19.2857 -19.2614 -19.2614 -19.2481 -19.2481 -18.9073 -18.9070 -18.8881 -18.8881 -18.6254 -18.6254 -18.6148 -18.6148 -18.5855 -18.5855 -18.5718 -18.5718 -8.1771 -8.1766 -8.1603 -8.1572 -8.1095 -8.1088 -8.1020 -8.0979 -7.9425 -7.9397 -7.9230 -7.9223 -7.8887 -7.8846 -7.8725 -7.8720 -7.8406 -7.8385 -7.8272 -7.8261 -7.8101 -7.8026 -7.8021 -7.8005 -5.2148 -5.2140 -5.1923 -5.1919 -2.5818 -2.5811 -2.5487 -2.5475 -2.3944 -2.3943 -2.3716 -2.3714 -2.1465 -2.1453 -2.1320 -2.1317 -1.1533 -1.1532 -1.1204 -1.1196 -0.8958 -0.8955 -0.8695 -0.8694 -0.7337 -0.7281 -0.7076 -0.7014 -0.3294 -0.3273 -0.3075 -0.3061 -0.1146 -0.1137 -0.1008 -0.1003 -0.0400 -0.0365 -0.0242 -0.0230 0.0238 0.0251 0.0456 0.0463 0.2673 0.2680 0.2865 0.2871 0.3586 0.3597 0.4570 0.4578 0.5926 0.5939 0.6152 0.6156 0.6757 0.6760 0.7192 0.7205 0.9151 0.9176 0.9425 0.9448 0.9512 0.9518 0.9908 0.9911 1.0677 1.0695 1.0985 1.0992 8.4649 8.4668 8.7600 8.7614 11.0263 11.0362 11.1046 11.1154 11.8037 11.8178 12.0042 12.0195 12.1689 12.1691 12.2405 12.2409 12.2599 12.2603 12.2697 12.2708 12.5855 12.5918 12.8236 12.8250 12.9266 12.9378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10582 PWs) bands (ev): -24.4440 -24.4440 -24.4358 -24.4358 -24.4285 -24.4285 -24.4227 -24.4227 -20.2542 -20.2542 -20.2441 -20.2441 -19.3060 -19.3060 -19.3009 -19.3009 -19.2707 -19.2707 -19.2426 -19.2426 -18.8947 -18.8947 -18.8756 -18.8756 -18.6406 -18.6406 -18.6276 -18.6276 -18.5918 -18.5918 -18.5634 -18.5634 -8.1506 -8.1506 -8.1448 -8.1448 -8.1253 -8.1253 -8.0978 -8.0978 -7.9235 -7.9235 -7.9125 -7.9125 -7.8723 -7.8723 -7.8609 -7.8609 -7.8308 -7.8308 -7.8173 -7.8173 -7.8056 -7.8056 -7.7917 -7.7917 -5.1580 -5.1580 -5.1474 -5.1474 -2.6456 -2.6456 -2.5787 -2.5787 -2.3940 -2.3940 -2.3499 -2.3499 -2.0593 -2.0593 -2.0196 -2.0196 -1.2031 -1.2031 -1.1415 -1.1415 -0.8768 -0.8768 -0.8021 -0.8021 -0.7291 -0.7291 -0.7010 -0.7010 -0.4235 -0.4235 -0.3991 -0.3991 -0.1797 -0.1797 -0.1691 -0.1691 -0.1590 -0.1590 -0.1165 -0.1165 -0.0310 -0.0310 -0.0035 -0.0035 0.2395 0.2395 0.2700 0.2700 0.4086 0.4086 0.5048 0.5048 0.5622 0.5622 0.5706 0.5706 0.6550 0.6550 0.7679 0.7679 0.8698 0.8698 0.9146 0.9146 0.9431 0.9431 1.0048 1.0048 1.0548 1.0548 1.0728 1.0728 8.7860 8.7860 8.9514 8.9514 10.9776 10.9776 11.5409 11.5409 11.6361 11.6361 11.8444 11.8444 12.2891 12.2891 12.3359 12.3359 12.4543 12.4543 12.4944 12.4944 12.7778 12.7778 12.9164 12.9164 13.0578 13.0578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2053 ( 10558 PWs) bands (ev): -24.4423 -24.4423 -24.4384 -24.4384 -24.4264 -24.4264 -24.4238 -24.4238 -20.2518 -20.2518 -20.2467 -20.2467 -19.3049 -19.3049 -19.3024 -19.3024 -19.2640 -19.2640 -19.2499 -19.2499 -18.8885 -18.8885 -18.8789 -18.8789 -18.6386 -18.6386 -18.6320 -18.6320 -18.5844 -18.5844 -18.5702 -18.5702 -8.1516 -8.1516 -8.1481 -8.1481 -8.1165 -8.1165 -8.1034 -8.1034 -7.9246 -7.9246 -7.9191 -7.9191 -7.8643 -7.8643 -7.8592 -7.8592 -7.8262 -7.8262 -7.8164 -7.8164 -7.8054 -7.8054 -7.7978 -7.7978 -5.1551 -5.1551 -5.1498 -5.1498 -2.6320 -2.6320 -2.5988 -2.5988 -2.3827 -2.3827 -2.3607 -2.3607 -2.0494 -2.0494 -2.0298 -2.0298 -1.1958 -1.1958 -1.1618 -1.1618 -0.8590 -0.8590 -0.8215 -0.8215 -0.6985 -0.6985 -0.6848 -0.6848 -0.4314 -0.4314 -0.3905 -0.3905 -0.1808 -0.1808 -0.1760 -0.1760 -0.1485 -0.1485 -0.1259 -0.1259 -0.0308 -0.0308 -0.0197 -0.0197 0.2622 0.2622 0.2738 0.2738 0.3570 0.3570 0.4306 0.4306 0.6035 0.6035 0.6330 0.6330 0.7007 0.7007 0.7232 0.7232 0.8719 0.8719 0.9088 0.9088 0.9306 0.9306 0.9658 0.9658 1.0837 1.0837 1.0893 1.0893 8.8348 8.8348 8.9196 8.9196 10.9673 10.9673 11.2102 11.2102 11.7750 11.7750 12.0836 12.0836 12.3188 12.3188 12.3929 12.3929 12.3998 12.3998 12.4817 12.4817 12.8188 12.8188 13.0440 13.0440 13.0486 13.0486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 10530 PWs) bands (ev): -24.4548 -24.4548 -24.4378 -24.4378 -24.4256 -24.4256 -24.4178 -24.4178 -20.2625 -20.2624 -20.2517 -20.2517 -19.2896 -19.2891 -19.2764 -19.2762 -19.2618 -19.2617 -19.2459 -19.2458 -18.9264 -18.9260 -18.8833 -18.8831 -18.6186 -18.6186 -18.6058 -18.6058 -18.5888 -18.5887 -18.5707 -18.5707 -8.1975 -8.1963 -8.1545 -8.1507 -8.1133 -8.1114 -8.0979 -8.0923 -7.9552 -7.9522 -7.9274 -7.9198 -7.9076 -7.8970 -7.8839 -7.8824 -7.8358 -7.8354 -7.8314 -7.8291 -7.8174 -7.8027 -7.8015 -7.7979 -5.2554 -5.2543 -5.1997 -5.1994 -2.5424 -2.5394 -2.4830 -2.4776 -2.4447 -2.4432 -2.3955 -2.3950 -2.1961 -2.1920 -2.1791 -2.1767 -1.1132 -1.1132 -1.0495 -1.0493 -0.9543 -0.9516 -0.9101 -0.9070 -0.7777 -0.7682 -0.7207 -0.7110 -0.2600 -0.2543 -0.2425 -0.2356 -0.1197 -0.1182 -0.0827 -0.0804 -0.0150 -0.0134 0.0134 0.0138 0.1094 0.1136 0.1444 0.1462 0.2182 0.2206 0.2591 0.2607 0.3684 0.3684 0.5049 0.5057 0.5077 0.5108 0.5966 0.5986 0.6879 0.6910 0.7267 0.7353 0.9361 0.9370 0.9574 0.9596 1.0042 1.0125 1.0206 1.0207 1.0542 1.0543 1.0894 1.0917 8.1453 8.1472 8.8534 8.8545 11.0499 11.0510 11.1900 11.2076 11.7135 11.7152 11.8958 11.8994 11.9839 11.9929 12.0399 12.0415 12.1501 12.1515 12.1779 12.1802 12.5544 12.5567 12.8628 12.8631 12.8799 12.8831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2053 ( 10541 PWs) bands (ev): -24.4514 -24.4514 -24.4435 -24.4435 -24.4223 -24.4223 -24.4188 -24.4188 -20.2599 -20.2599 -20.2545 -20.2545 -19.2848 -19.2845 -19.2767 -19.2766 -19.2610 -19.2609 -19.2517 -19.2516 -18.9150 -18.9148 -18.8934 -18.8934 -18.6139 -18.6138 -18.6058 -18.6058 -18.5875 -18.5875 -18.5769 -18.5769 -8.1865 -8.1861 -8.1658 -8.1626 -8.1080 -8.1073 -8.1010 -8.0967 -7.9472 -7.9468 -7.9239 -7.9236 -7.9040 -7.9030 -7.8793 -7.8792 -7.8435 -7.8357 -7.8341 -7.8257 -7.8148 -7.8109 -7.8046 -7.8006 -5.2421 -5.2413 -5.2143 -5.2138 -2.5290 -2.5278 -2.5003 -2.4977 -2.4313 -2.4307 -2.4071 -2.4070 -2.1873 -2.1851 -2.1790 -2.1780 -1.1156 -1.1152 -1.0835 -1.0829 -0.9390 -0.9383 -0.9173 -0.9152 -0.7440 -0.7392 -0.7114 -0.7066 -0.2554 -0.2506 -0.2497 -0.2482 -0.1084 -0.1081 -0.0937 -0.0922 -0.0061 -0.0052 0.0103 0.0108 0.1138 0.1180 0.1344 0.1370 0.2384 0.2397 0.2542 0.2548 0.3734 0.3751 0.4789 0.4790 0.5739 0.5758 0.6119 0.6134 0.6518 0.6529 0.7231 0.7252 0.9291 0.9317 0.9476 0.9477 0.9855 0.9872 1.0175 1.0188 1.0526 1.0545 1.0917 1.0921 8.3140 8.3158 8.6675 8.6689 11.0222 11.0291 11.0715 11.0851 11.9351 11.9493 11.9548 11.9621 12.0382 12.0483 12.0862 12.0864 12.2255 12.2263 12.2319 12.2331 12.5086 12.5188 12.7181 12.7258 12.7614 12.7620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 10547 PWs) bands (ev): -24.4445 -24.4445 -24.4356 -24.4356 -24.4272 -24.4272 -24.4236 -24.4236 -20.2531 -20.2531 -20.2451 -20.2451 -19.3009 -19.3005 -19.2927 -19.2925 -19.2750 -19.2748 -19.2539 -19.2537 -18.8973 -18.8969 -18.8752 -18.8749 -18.6306 -18.6305 -18.6183 -18.6182 -18.5974 -18.5974 -18.5736 -18.5736 -8.1574 -8.1552 -8.1408 -8.1367 -8.1202 -8.1190 -8.1046 -8.1008 -7.9257 -7.9228 -7.9085 -7.9039 -7.8762 -7.8675 -7.8653 -7.8548 -7.8370 -7.8336 -7.8274 -7.8138 -7.8091 -7.8014 -7.7964 -7.7893 -5.1635 -5.1628 -5.1423 -5.1422 -2.5942 -2.5925 -2.5385 -2.5363 -2.4337 -2.4316 -2.4015 -2.3998 -2.0698 -2.0673 -2.0470 -2.0439 -1.1626 -1.1624 -1.0947 -1.0932 -0.9519 -0.9493 -0.8741 -0.8711 -0.7377 -0.7227 -0.6960 -0.6835 -0.3833 -0.3736 -0.3563 -0.3448 -0.1866 -0.1852 -0.1520 -0.1500 -0.1407 -0.1377 -0.1183 -0.1177 0.0022 0.0052 0.0255 0.0276 0.1895 0.1931 0.2063 0.2090 0.4384 0.4456 0.4957 0.5041 0.5403 0.5449 0.5887 0.5934 0.6589 0.6633 0.7271 0.7303 0.8813 0.8853 0.9238 0.9290 0.9438 0.9482 1.0133 1.0170 1.0276 1.0330 1.0576 1.0614 8.7185 8.7201 9.0110 9.0114 11.0995 11.1079 11.4924 11.4934 11.7713 11.7762 11.9439 11.9480 12.0967 12.1019 12.2749 12.2797 12.4081 12.4152 12.5124 12.5205 12.6252 12.6257 12.8385 12.8414 13.1265 13.1449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2053 ( 10544 PWs) bands (ev): -24.4426 -24.4426 -24.4383 -24.4383 -24.4258 -24.4258 -24.4242 -24.4242 -20.2512 -20.2512 -20.2472 -20.2472 -19.2986 -19.2984 -19.2942 -19.2941 -19.2706 -19.2705 -19.2598 -19.2597 -18.8905 -18.8902 -18.8793 -18.8792 -18.6276 -18.6276 -18.6212 -18.6212 -18.5924 -18.5924 -18.5801 -18.5801 -8.1532 -8.1529 -8.1455 -8.1425 -8.1156 -8.1149 -8.1077 -8.1049 -7.9258 -7.9212 -7.9144 -7.9093 -7.8750 -7.8729 -7.8555 -7.8506 -7.8344 -7.8333 -7.8227 -7.8147 -7.8083 -7.8024 -7.7965 -7.7921 -5.1580 -5.1575 -5.1474 -5.1472 -2.5820 -2.5812 -2.5544 -2.5532 -2.4249 -2.4238 -2.4088 -2.4078 -2.0643 -2.0631 -2.0530 -2.0513 -1.1554 -1.1548 -1.1219 -1.1206 -0.9367 -0.9349 -0.8947 -0.8924 -0.6928 -0.6843 -0.6720 -0.6643 -0.3819 -0.3773 -0.3650 -0.3625 -0.1833 -0.1819 -0.1617 -0.1601 -0.1315 -0.1299 -0.1200 -0.1196 0.0057 0.0092 0.0202 0.0214 0.2034 0.2061 0.2103 0.2118 0.3879 0.3898 0.4447 0.4466 0.5469 0.5478 0.6522 0.6533 0.6734 0.6739 0.7344 0.7357 0.8720 0.8747 0.8982 0.8990 0.9538 0.9551 0.9928 0.9937 1.0571 1.0592 1.0717 1.0730 8.7952 8.7966 8.9425 8.9433 11.1055 11.1132 11.2831 11.2904 11.7918 11.8012 12.0101 12.0170 12.2251 12.2285 12.2869 12.2909 12.4281 12.4295 12.5087 12.5116 12.7110 12.7194 12.8386 12.8457 13.0532 13.0575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10566 PWs) bands (ev): -24.4391 -24.4391 -24.4346 -24.4346 -24.4278 -24.4278 -24.4278 -24.4278 -20.2464 -20.2463 -20.2463 -20.2463 -19.2942 -19.2942 -19.2909 -19.2903 -19.2823 -19.2823 -19.2732 -19.2732 -18.8807 -18.8803 -18.8803 -18.8799 -18.6219 -18.6219 -18.6083 -18.6081 -18.6081 -18.6081 -18.5911 -18.5911 -8.1315 -8.1312 -8.1312 -8.1271 -8.1271 -8.1219 -8.1183 -8.1183 -7.9158 -7.9035 -7.9004 -7.9004 -7.8639 -7.8639 -7.8444 -7.8444 -7.8436 -7.8356 -7.8227 -7.8227 -7.8076 -7.8013 -7.7918 -7.7918 -5.1269 -5.1269 -5.1269 -5.1265 -2.5181 -2.5153 -2.5153 -2.5128 -2.4855 -2.4855 -2.4741 -2.4741 -2.0326 -2.0290 -2.0290 -2.0253 -1.1069 -1.1069 -1.0462 -1.0462 -1.0420 -1.0335 -0.9387 -0.9387 -0.7184 -0.7056 -0.7056 -0.6946 -0.3298 -0.3298 -0.3234 -0.3103 -0.3103 -0.3068 -0.2394 -0.2394 -0.1044 -0.1034 -0.1034 -0.1026 0.0495 0.0495 0.0540 0.0652 0.0782 0.0782 0.0822 0.0822 0.4339 0.4339 0.5590 0.5680 0.5680 0.5812 0.6005 0.6044 0.6044 0.6131 0.7062 0.7062 0.8810 0.8856 0.8856 0.8929 0.9510 0.9510 1.0130 1.0141 1.0141 1.0250 1.0262 1.0262 9.0006 9.0007 9.0007 9.0008 11.1859 11.1859 11.7705 11.7770 11.7770 11.7857 11.9770 11.9770 12.0220 12.0496 12.0496 12.0564 12.6535 12.6535 12.6547 12.6553 12.7206 12.7206 12.9927 12.9928 12.9946 12.9947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 10536 PWs) bands (ev): -24.4380 -24.4380 -24.4357 -24.4357 -24.4277 -24.4277 -24.4277 -24.4277 -20.2464 -20.2464 -20.2464 -20.2464 -19.2910 -19.2907 -19.2902 -19.2902 -19.2826 -19.2826 -19.2774 -19.2774 -18.8789 -18.8787 -18.8787 -18.8785 -18.6141 -18.6141 -18.6094 -18.6093 -18.6093 -18.6093 -18.5987 -18.5987 -8.1310 -8.1310 -8.1308 -8.1266 -8.1266 -8.1261 -8.1188 -8.1188 -7.9134 -7.9075 -7.9038 -7.9038 -7.8705 -7.8705 -7.8428 -7.8428 -7.8415 -7.8379 -7.8173 -7.8173 -7.8029 -7.8001 -7.7886 -7.7886 -5.1266 -5.1266 -5.1264 -5.1262 -2.5148 -2.5148 -2.5141 -2.5114 -2.4829 -2.4829 -2.4815 -2.4815 -2.0344 -2.0328 -2.0328 -2.0307 -1.0745 -1.0745 -1.0689 -1.0657 -1.0557 -1.0557 -0.9701 -0.9701 -0.6687 -0.6660 -0.6660 -0.6569 -0.3296 -0.3203 -0.3174 -0.3174 -0.3122 -0.3122 -0.2672 -0.2672 -0.0975 -0.0964 -0.0964 -0.0962 0.0480 0.0480 0.0698 0.0716 0.0716 0.0756 0.0924 0.0924 0.4383 0.4383 0.4399 0.4444 0.4918 0.4918 0.6250 0.6250 0.7247 0.7247 0.7270 0.7275 0.8583 0.8615 0.8615 0.8637 0.9799 0.9799 1.0146 1.0146 1.0275 1.0326 1.0392 1.0392 9.0042 9.0042 9.0042 9.0043 11.3460 11.3460 11.5670 11.5678 11.5718 11.5718 11.7321 11.7321 12.2757 12.2833 12.2833 12.2850 12.6293 12.6305 12.6305 12.6320 12.7857 12.7857 12.9474 12.9474 13.0656 13.0708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7557 ev ! total energy = -844.69364847 Ry Harris-Foulkes estimate = -844.69364847 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -380.53876543 Ry hartree contribution = 258.44028409 Ry xc contribution = -174.54202838 Ry ewald contribution = -548.05313875 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2GeF6.save init_run : 9.32s CPU 5.19s WALL ( 1 calls) electrons : 205.31s CPU 145.80s WALL ( 1 calls) Called by init_run: wfcinit : 8.05s CPU 4.44s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 165.85s CPU 125.21s WALL ( 9 calls) sum_band : 35.97s CPU 18.67s WALL ( 9 calls) v_of_rho : 0.23s CPU 0.11s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.21s CPU 0.10s WALL ( 10 calls) newd : 3.00s CPU 1.67s WALL ( 10 calls) mix_rho : 0.15s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.13s WALL ( 266 calls) cegterg : 163.14s CPU 123.79s WALL ( 126 calls) Called by sum_band: sum_band:bec : 2.87s CPU 1.44s WALL ( 126 calls) addusdens : 0.95s CPU 0.60s WALL ( 9 calls) Called by *egterg: h_psi : 111.27s CPU 73.91s WALL ( 615 calls) s_psi : 6.10s CPU 4.50s WALL ( 615 calls) g_psi : 0.07s CPU 0.06s WALL ( 475 calls) cdiaghg : 39.85s CPU 38.18s WALL ( 601 calls) cegterg:over : 4.41s CPU 4.47s WALL ( 475 calls) cegterg:upda : 3.51s CPU 2.91s WALL ( 475 calls) cegterg:last : 1.03s CPU 1.02s WALL ( 126 calls) cdiaghg:chol : 1.55s CPU 1.52s WALL ( 601 calls) cdiaghg:inve : 1.22s CPU 1.20s WALL ( 601 calls) cdiaghg:para : 2.79s CPU 2.74s WALL ( 1202 calls) Called by h_psi: h_psi:vloc : 98.12s CPU 64.51s WALL ( 615 calls) h_psi:vnl : 12.97s CPU 9.29s WALL ( 615 calls) add_vuspsi : 6.38s CPU 4.52s WALL ( 615 calls) General routines calbec : 10.46s CPU 6.72s WALL ( 741 calls) fft : 0.71s CPU 0.40s WALL ( 294 calls) ffts : 0.14s CPU 0.07s WALL ( 76 calls) fftw : 121.13s CPU 76.01s WALL ( 256240 calls) interpolate : 0.24s CPU 0.14s WALL ( 76 calls) Parallel routines fft_scatter : 84.74s CPU 56.05s WALL ( 256610 calls) PWSCF : 3m43.30s CPU 2m41.32s WALL This run was terminated on: 21:42:12 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=