Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:34:25 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), running on 72 processors 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 117 35 9 5951 953 139 Max 118 36 10 5956 976 144 Sum 8467 2527 691 428577 69491 10143 bravais-lattice index = 14 lattice parameter (alat) = 13.7837 a.u. unit-cell volume = 1545.3080 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 13.783661 celldm(2)= 1.000000 celldm(3)= 0.681382 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.681382 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.467606 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2935211), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5870423), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2935211), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5870423), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2935211), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5870423), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2935211), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5870423), wk = 0.0750000 k( 13) = ( -0.2500000 -0.4330127 0.2935211), wk = 0.0750000 k( 14) = ( -0.2500000 -0.4330127 0.5870423), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 428577 G-vectors FFT dimensions: ( 120, 120, 75) Smooth grid: 69491 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 258, 184) NL pseudopotentials 0.83 Mb ( 129, 424) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 5956) G-vector shells 0.02 Mb ( 2872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 258, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 2.38 Mb ( 424, 2, 184) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 153.98670, renormalised to 154.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 67.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.1 secs total energy = -1524.53285873 Ry Harris-Foulkes estimate = -1526.64745668 Ry estimated scf accuracy < 2.52690582 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 5.3 total cpu time spent up to now is 46.3 secs total energy = -1517.97225749 Ry Harris-Foulkes estimate = -1540.72520699 Ry estimated scf accuracy < 164.86882316 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 7.0 total cpu time spent up to now is 72.4 secs total energy = -1526.36582800 Ry Harris-Foulkes estimate = -1526.61531574 Ry estimated scf accuracy < 1.42442229 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-04, avg # of iterations = 2.2 total cpu time spent up to now is 84.2 secs total energy = -1526.41003598 Ry Harris-Foulkes estimate = -1526.44600973 Ry estimated scf accuracy < 0.14299041 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-05, avg # of iterations = 6.4 total cpu time spent up to now is 107.2 secs total energy = -1526.46226500 Ry Harris-Foulkes estimate = -1526.47062350 Ry estimated scf accuracy < 0.07134561 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 2.5 total cpu time spent up to now is 119.2 secs total energy = -1526.46210286 Ry Harris-Foulkes estimate = -1526.46621265 Ry estimated scf accuracy < 0.02725114 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.0 total cpu time spent up to now is 132.9 secs total energy = -1526.46368147 Ry Harris-Foulkes estimate = -1526.46698304 Ry estimated scf accuracy < 0.02637310 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.1 total cpu time spent up to now is 144.2 secs total energy = -1526.46515700 Ry Harris-Foulkes estimate = -1526.46533531 Ry estimated scf accuracy < 0.00099905 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-07, avg # of iterations = 6.9 total cpu time spent up to now is 168.3 secs total energy = -1526.46570753 Ry Harris-Foulkes estimate = -1526.46585917 Ry estimated scf accuracy < 0.00209249 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-07, avg # of iterations = 1.6 total cpu time spent up to now is 179.0 secs total energy = -1526.46567670 Ry Harris-Foulkes estimate = -1526.46574089 Ry estimated scf accuracy < 0.00062441 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 4.0 total cpu time spent up to now is 192.1 secs total energy = -1526.46572274 Ry Harris-Foulkes estimate = -1526.46572569 Ry estimated scf accuracy < 0.00001132 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 5.6 total cpu time spent up to now is 213.7 secs total energy = -1526.46573466 Ry Harris-Foulkes estimate = -1526.46574205 Ry estimated scf accuracy < 0.00006818 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-09, avg # of iterations = 4.3 total cpu time spent up to now is 228.8 secs total energy = -1526.46573788 Ry Harris-Foulkes estimate = -1526.46573824 Ry estimated scf accuracy < 0.00000334 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.5 total cpu time spent up to now is 241.3 secs total energy = -1526.46573799 Ry Harris-Foulkes estimate = -1526.46573825 Ry estimated scf accuracy < 0.00000266 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 1.5 total cpu time spent up to now is 252.1 secs total energy = -1526.46573806 Ry Harris-Foulkes estimate = -1526.46573809 Ry estimated scf accuracy < 0.00000036 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 4.9 total cpu time spent up to now is 268.1 secs total energy = -1526.46573813 Ry Harris-Foulkes estimate = -1526.46573814 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-11, avg # of iterations = 3.2 total cpu time spent up to now is 280.1 secs total energy = -1526.46573813 Ry Harris-Foulkes estimate = -1526.46573814 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 4.0 total cpu time spent up to now is 294.9 secs total energy = -1526.46573814 Ry Harris-Foulkes estimate = -1526.46573814 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-12, avg # of iterations = 2.0 total cpu time spent up to now is 306.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8685 PWs) bands (ev): -50.3024 -50.3024 -50.2897 -50.2897 -50.2897 -50.2897 -50.2794 -50.2794 -50.2791 -50.2791 -50.2791 -50.2791 -50.1488 -50.1488 -50.1474 -50.1474 -50.0134 -50.0134 -50.0130 -50.0130 -24.7042 -24.7042 -24.7026 -24.7026 -24.7018 -24.7018 -24.6860 -24.6860 -24.6824 -24.6824 -24.6647 -24.6647 -24.6593 -24.6593 -24.6559 -24.6559 -24.4893 -24.4893 -24.4628 -24.4628 -23.9160 -23.9160 -23.9115 -23.9115 -23.9099 -23.9099 -23.8937 -23.8937 -23.8905 -23.8905 -23.8788 -23.8788 -23.8660 -23.8660 -23.8528 -23.8528 -23.8470 -23.8470 -23.8465 -23.8465 -23.8408 -23.8408 -23.8283 -23.8283 -23.7987 -23.7987 -23.7661 -23.7661 -23.7436 -23.7436 -23.7380 -23.7380 -23.6550 -23.6550 -23.6542 -23.6542 -23.2946 -23.2946 -23.2946 -23.2946 2.2435 2.2435 4.1375 4.1375 4.1407 4.1407 5.5790 5.5790 5.5803 5.5803 6.1903 6.1903 7.9863 7.9863 8.8465 8.8465 9.6723 9.6723 9.7133 9.7133 9.7645 9.7645 10.1213 10.1213 10.1840 10.1840 10.2664 10.2664 10.2878 10.2878 10.9547 10.9547 11.0165 11.0165 11.9327 11.9327 11.9375 11.9375 11.9378 11.9378 11.9780 11.9780 12.0203 12.0203 12.1424 12.1424 12.1511 12.1511 12.1804 12.1804 12.2262 12.2262 12.3171 12.3171 12.4983 12.4983 12.5450 12.5450 12.7744 12.7744 12.7920 12.7920 12.7989 12.7989 13.5688 13.5688 13.5890 13.5890 13.7957 13.7957 13.8183 13.8183 14.1289 14.1289 14.1377 14.1377 14.2846 14.2846 14.3135 14.3135 14.5094 14.5094 14.7984 14.7984 14.8332 14.8332 15.0165 15.0165 15.0297 15.0297 15.1651 15.1651 15.1822 15.1822 15.2177 15.2177 15.2268 15.2268 15.4940 15.4940 15.6314 15.6314 15.6579 15.6579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2935 ( 8667 PWs) bands (ev): -50.3001 -50.3001 -50.2887 -50.2887 -50.2887 -50.2887 -50.2815 -50.2815 -50.2801 -50.2801 -50.2801 -50.2801 -50.1360 -50.1360 -50.1349 -50.1349 -50.0264 -50.0264 -50.0261 -50.0261 -24.7019 -24.7019 -24.7010 -24.7010 -24.6980 -24.6980 -24.6883 -24.6883 -24.6784 -24.6784 -24.6599 -24.6599 -24.6275 -24.6275 -24.6240 -24.6240 -24.4904 -24.4904 -24.4667 -24.4667 -23.9202 -23.9202 -23.9081 -23.9081 -23.8924 -23.8924 -23.8921 -23.8921 -23.8872 -23.8872 -23.8822 -23.8822 -23.8561 -23.8561 -23.8407 -23.8407 -23.8380 -23.8380 -23.8323 -23.8323 -23.8247 -23.8247 -23.8238 -23.8238 -23.8001 -23.8001 -23.7748 -23.7748 -23.7390 -23.7390 -23.7326 -23.7326 -23.6666 -23.6666 -23.6632 -23.6632 -23.3698 -23.3698 -23.3694 -23.3694 2.4827 2.4827 4.2987 4.2987 4.3017 4.3017 5.4557 5.4557 5.5415 5.5415 5.5421 5.5421 8.2488 8.2488 8.9913 8.9913 9.0123 9.0123 9.5023 9.5023 9.9157 9.9157 9.9619 9.9619 10.0044 10.0044 11.0046 11.0046 11.0172 11.0172 11.0270 11.0270 11.0728 11.0728 11.2513 11.2513 11.8859 11.8859 11.8891 11.8891 11.8920 11.8920 11.9347 11.9347 12.1299 12.1299 12.2214 12.2214 12.2303 12.2303 12.3253 12.3253 12.3605 12.3605 12.4841 12.4841 12.7634 12.7634 12.7674 12.7674 12.7845 12.7845 13.1420 13.1420 13.6473 13.6473 13.6633 13.6633 13.7213 13.7213 13.7905 13.7905 13.8123 13.8123 14.1643 14.1643 14.3639 14.3639 14.3846 14.3846 14.7627 14.7627 14.7937 14.7937 14.8168 14.8168 14.8525 14.8525 14.8698 14.8698 15.1095 15.1095 15.1225 15.1225 15.1466 15.1466 15.2510 15.2510 15.2513 15.2513 15.5751 15.5752 15.5859 15.5862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5870 ( 8666 PWs) bands (ev): -50.2942 -50.2942 -50.2871 -50.2871 -50.2860 -50.2860 -50.2860 -50.2860 -50.2828 -50.2828 -50.2828 -50.2828 -50.1023 -50.1023 -50.1017 -50.1017 -50.0604 -50.0604 -50.0603 -50.0603 -24.6991 -24.6991 -24.6943 -24.6943 -24.6938 -24.6938 -24.6854 -24.6854 -24.6852 -24.6852 -24.6707 -24.6707 -24.5526 -24.5526 -24.5430 -24.5430 -24.5040 -24.5040 -24.4870 -24.4870 -23.9137 -23.9137 -23.9073 -23.9073 -23.8891 -23.8891 -23.8888 -23.8888 -23.8880 -23.8880 -23.8862 -23.8862 -23.8382 -23.8382 -23.8237 -23.8237 -23.8181 -23.8181 -23.8113 -23.8113 -23.8077 -23.8077 -23.7933 -23.7933 -23.7375 -23.7375 -23.7329 -23.7329 -23.7228 -23.7228 -23.7147 -23.7147 -23.6939 -23.6939 -23.6872 -23.6872 -23.5520 -23.5520 -23.5505 -23.5505 3.1732 3.1732 4.2296 4.2296 4.7349 4.7349 4.7375 4.7375 5.2581 5.2581 5.2593 5.2593 8.7688 8.7688 8.7907 8.7907 8.9806 8.9806 9.2813 9.2813 9.3131 9.3131 10.0430 10.0430 10.5299 10.5299 10.6103 10.6103 11.1477 11.1477 11.2044 11.2044 11.3088 11.3088 11.3365 11.3365 11.7669 11.7669 11.7858 11.7858 12.0121 12.0121 12.0235 12.0235 12.0646 12.0646 12.0724 12.0724 12.4019 12.4019 12.4121 12.4121 12.5329 12.5329 12.5955 12.5955 12.6003 12.6003 12.6303 12.6303 13.3537 13.3537 13.5499 13.5499 13.5808 13.5808 13.7181 13.7181 13.7403 13.7403 13.7538 13.7538 13.7727 13.7727 14.0877 14.0877 14.5728 14.5728 14.5755 14.5755 14.7463 14.7463 14.7694 14.7694 14.8047 14.8047 14.8135 14.8135 14.8150 14.8150 14.9208 14.9208 14.9330 14.9330 15.0786 15.0786 15.1238 15.1238 15.1320 15.1320 15.2563 15.2563 15.2753 15.2753 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 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 k = 0.0000 0.2887-0.0000 ( 8688 PWs) bands (ev): -50.3017 -50.3017 -50.2902 -50.2902 -50.2897 -50.2897 -50.2794 -50.2794 -50.2793 -50.2793 -50.2791 -50.2791 -50.1486 -50.1486 -50.1476 -50.1476 -50.0133 -50.0133 -50.0130 -50.0130 -24.7062 -24.7062 -24.7047 -24.7047 -24.7027 -24.7027 -24.6857 -24.6857 -24.6792 -24.6792 -24.6650 -24.6650 -24.6631 -24.6631 -24.6497 -24.6497 -24.4863 -24.4863 -24.4665 -24.4665 -23.9250 -23.9250 -23.9152 -23.9152 -23.9076 -23.9076 -23.8886 -23.8886 -23.8871 -23.8871 -23.8799 -23.8799 -23.8634 -23.8634 -23.8594 -23.8594 -23.8519 -23.8519 -23.8439 -23.8439 -23.8339 -23.8339 -23.8141 -23.8141 -23.7999 -23.7999 -23.7727 -23.7727 -23.7439 -23.7439 -23.7402 -23.7402 -23.6555 -23.6555 -23.6550 -23.6550 -23.2947 -23.2947 -23.2946 -23.2946 2.4433 2.4433 3.7835 3.7835 4.0477 4.0477 5.4836 5.4836 5.7075 5.7075 6.2297 6.2297 8.3100 8.3100 8.9500 8.9500 9.3936 9.3936 9.7194 9.7194 9.9428 9.9428 10.2197 10.2197 10.2961 10.2961 10.4447 10.4447 10.4841 10.4841 10.8370 10.8370 11.0292 11.0292 11.1963 11.1963 11.7166 11.7166 11.9863 11.9863 12.0202 12.0202 12.0373 12.0373 12.0563 12.0563 12.1264 12.1264 12.2747 12.2747 12.4540 12.4540 12.4648 12.4648 12.5220 12.5220 12.5343 12.5343 12.5516 12.5516 12.7629 12.7629 12.9043 12.9043 13.3832 13.3832 13.7332 13.7332 13.7515 13.7515 13.8740 13.8740 14.0126 14.0126 14.1629 14.1629 14.2507 14.2507 14.3057 14.3057 14.5610 14.5610 14.7503 14.7503 14.8069 14.8069 14.9372 14.9372 14.9894 14.9894 15.0745 15.0745 15.1007 15.1007 15.3448 15.3448 15.3527 15.3527 15.4844 15.4844 15.5419 15.5419 15.6521 15.6521 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 0.9998 0.9998 0.1527 0.1527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2935 ( 8677 PWs) bands (ev): -50.2995 -50.2995 -50.2892 -50.2892 -50.2887 -50.2887 -50.2815 -50.2815 -50.2803 -50.2803 -50.2801 -50.2801 -50.1359 -50.1359 -50.1350 -50.1350 -50.0263 -50.0263 -50.0262 -50.0262 -24.7035 -24.7035 -24.7022 -24.7022 -24.6983 -24.6983 -24.6879 -24.6879 -24.6787 -24.6787 -24.6559 -24.6559 -24.6271 -24.6271 -24.6248 -24.6248 -24.4878 -24.4878 -24.4700 -24.4700 -23.9253 -23.9253 -23.9096 -23.9096 -23.8966 -23.8966 -23.8878 -23.8878 -23.8833 -23.8833 -23.8775 -23.8775 -23.8589 -23.8589 -23.8436 -23.8436 -23.8414 -23.8414 -23.8302 -23.8302 -23.8272 -23.8272 -23.8089 -23.8089 -23.8003 -23.8003 -23.7803 -23.7803 -23.7402 -23.7402 -23.7329 -23.7329 -23.6668 -23.6668 -23.6635 -23.6635 -23.3698 -23.3698 -23.3695 -23.3695 2.6779 2.6779 3.9678 3.9678 4.2094 4.2094 5.4526 5.4526 5.5167 5.5167 5.6470 5.6470 8.4586 8.4586 8.9344 8.9344 8.9527 8.9527 9.3450 9.3450 10.1367 10.1367 10.2370 10.2370 10.4337 10.4337 10.7419 10.7419 10.7900 10.7900 10.9782 10.9782 11.0723 11.0723 11.4891 11.4891 11.5213 11.5213 11.7729 11.7729 11.8772 11.8772 11.9652 11.9652 12.0217 12.0217 12.2394 12.2394 12.2730 12.2730 12.4817 12.4817 12.5402 12.5402 12.6130 12.6130 12.7604 12.7604 12.7989 12.7989 12.8304 12.8304 13.0725 13.0725 13.4483 13.4483 13.6647 13.6647 13.7444 13.7444 13.8546 13.8546 13.9835 13.9835 14.0021 14.0021 14.1969 14.1969 14.3554 14.3554 14.6091 14.6091 14.7185 14.7185 14.7477 14.7477 14.8204 14.8204 14.9297 14.9297 14.9950 14.9950 15.0905 15.0905 15.2162 15.2162 15.2443 15.2443 15.2713 15.2713 15.5448 15.5448 15.6227 15.6227 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 0.9999 0.9999 0.6045 0.6045 0.2808 0.2808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5870 ( 8673 PWs) bands (ev): -50.2938 -50.2938 -50.2870 -50.2870 -50.2863 -50.2863 -50.2861 -50.2861 -50.2829 -50.2829 -50.2829 -50.2829 -50.1023 -50.1023 -50.1018 -50.1018 -50.0604 -50.0604 -50.0603 -50.0603 -24.6995 -24.6995 -24.6958 -24.6958 -24.6934 -24.6934 -24.6861 -24.6861 -24.6843 -24.6843 -24.6681 -24.6681 -24.5516 -24.5516 -24.5444 -24.5444 -24.5022 -24.5022 -24.4895 -24.4895 -23.9184 -23.9184 -23.9093 -23.9093 -23.8919 -23.8919 -23.8873 -23.8873 -23.8820 -23.8820 -23.8790 -23.8790 -23.8415 -23.8415 -23.8222 -23.8222 -23.8192 -23.8192 -23.8134 -23.8134 -23.8072 -23.8072 -23.7985 -23.7985 -23.7370 -23.7370 -23.7325 -23.7325 -23.7219 -23.7219 -23.7137 -23.7137 -23.6933 -23.6933 -23.6868 -23.6868 -23.5517 -23.5517 -23.5506 -23.5506 3.3535 3.3535 4.3687 4.3687 4.4769 4.4769 4.6671 4.6671 5.1431 5.1431 5.1790 5.1790 8.5985 8.5985 8.7575 8.7575 9.0012 9.0012 9.2161 9.2161 9.9449 9.9449 10.2647 10.2647 10.4372 10.4372 10.7439 10.7439 10.8962 10.8962 11.0188 11.0188 11.1782 11.1782 11.2618 11.2618 11.6788 11.6788 11.9712 11.9712 12.0599 12.0599 12.0902 12.0902 12.1789 12.1789 12.1909 12.1909 12.4805 12.4805 12.5099 12.5099 12.6380 12.6380 12.6565 12.6565 12.7200 12.7200 12.8535 12.8535 13.4188 13.4188 13.4554 13.4554 13.5775 13.5775 13.6351 13.6351 13.7424 13.7424 13.8502 13.8502 13.8890 13.8890 13.9723 13.9723 14.2553 14.2553 14.3948 14.3948 14.5565 14.5565 14.6064 14.6064 14.6467 14.6467 14.7161 14.7161 14.7540 14.7540 14.8117 14.8117 14.8242 14.8242 15.0119 15.0119 15.0384 15.0384 15.1554 15.1554 15.2703 15.2703 15.3698 15.3698 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 0.9994 0.9994 0.7771 0.7771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8682 PWs) bands (ev): -50.3009 -50.3009 -50.2909 -50.2909 -50.2897 -50.2897 -50.2795 -50.2795 -50.2794 -50.2794 -50.2791 -50.2791 -50.1483 -50.1483 -50.1478 -50.1478 -50.0132 -50.0132 -50.0131 -50.0131 -24.7084 -24.7084 -24.7053 -24.7053 -24.7041 -24.7041 -24.6860 -24.6860 -24.6756 -24.6756 -24.6662 -24.6662 -24.6645 -24.6645 -24.6455 -24.6455 -24.4811 -24.4811 -24.4723 -24.4723 -23.9317 -23.9317 -23.9173 -23.9173 -23.8997 -23.8997 -23.8983 -23.8983 -23.8833 -23.8833 -23.8721 -23.8721 -23.8710 -23.8710 -23.8564 -23.8564 -23.8542 -23.8542 -23.8449 -23.8449 -23.8259 -23.8259 -23.8021 -23.8021 -23.7930 -23.7930 -23.7879 -23.7879 -23.7498 -23.7498 -23.7379 -23.7379 -23.6558 -23.6558 -23.6558 -23.6558 -23.2948 -23.2948 -23.2946 -23.2946 2.8415 2.8415 3.2452 3.2452 3.9696 3.9696 5.3989 5.3989 5.7962 5.7962 6.3040 6.3040 8.5755 8.5755 9.1357 9.1357 9.5854 9.5854 9.7281 9.7281 9.7896 9.7896 10.0419 10.0419 10.3308 10.3308 10.3593 10.3593 10.7442 10.7442 10.9787 10.9787 11.0042 11.0042 11.2890 11.2890 11.3392 11.3392 11.5857 11.5857 11.9940 11.9940 12.0440 12.0440 12.1266 12.1266 12.1500 12.1500 12.1581 12.1581 12.2447 12.2447 12.5301 12.5301 12.5946 12.5946 12.6679 12.6679 12.7527 12.7527 12.8155 12.8155 12.9919 12.9919 13.2145 13.2145 13.5601 13.5601 13.8811 13.8811 13.9593 13.9593 13.9624 13.9624 14.1076 14.1076 14.3096 14.3096 14.3446 14.3446 14.5680 14.5680 14.7274 14.7274 14.7406 14.7406 14.7839 14.7839 14.9794 14.9794 14.9890 14.9890 15.1588 15.1588 15.3612 15.3612 15.4421 15.4421 15.4732 15.4732 15.5064 15.5064 15.6860 15.6860 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 0.9996 0.9996 0.9009 0.9009 0.8779 0.8779 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2935 ( 8672 PWs) bands (ev): -50.2988 -50.2988 -50.2897 -50.2897 -50.2887 -50.2887 -50.2815 -50.2815 -50.2805 -50.2805 -50.2801 -50.2801 -50.1356 -50.1356 -50.1352 -50.1352 -50.0263 -50.0263 -50.0262 -50.0262 -24.7051 -24.7051 -24.7030 -24.7030 -24.6985 -24.6985 -24.6881 -24.6881 -24.6783 -24.6783 -24.6523 -24.6523 -24.6265 -24.6265 -24.6258 -24.6258 -24.4832 -24.4832 -24.4753 -24.4753 -23.9298 -23.9298 -23.9111 -23.9111 -23.8938 -23.8938 -23.8876 -23.8876 -23.8838 -23.8838 -23.8727 -23.8727 -23.8621 -23.8621 -23.8463 -23.8463 -23.8406 -23.8406 -23.8307 -23.8307 -23.8235 -23.8235 -23.8027 -23.8027 -23.7932 -23.7932 -23.7902 -23.7902 -23.7444 -23.7444 -23.7310 -23.7310 -23.6670 -23.6670 -23.6639 -23.6639 -23.3697 -23.3697 -23.3695 -23.3695 3.0672 3.0672 3.4518 3.4518 4.1328 4.1328 5.3744 5.3744 5.5562 5.5562 5.7604 5.7604 8.4495 8.4495 8.9247 8.9247 9.2666 9.2666 9.4310 9.4310 9.9989 9.9989 10.1595 10.1595 10.4526 10.4526 10.8769 10.8769 11.0013 11.0013 11.0177 11.0177 11.0610 11.0610 11.4069 11.4069 11.4357 11.4357 11.5935 11.5935 11.8255 11.8255 11.8535 11.8535 12.1289 12.1289 12.2284 12.2284 12.2580 12.2580 12.5711 12.5711 12.6884 12.6884 12.8010 12.8010 12.8187 12.8187 12.8219 12.8219 12.8635 12.8635 13.0394 13.0394 13.3413 13.3413 13.4835 13.4835 13.7152 13.7152 13.8632 13.8632 13.9654 13.9654 14.1185 14.1185 14.2807 14.2807 14.3472 14.3472 14.3693 14.3693 14.5858 14.5858 14.7016 14.7016 14.7633 14.7633 14.8876 14.8876 14.9952 14.9952 15.0183 15.0183 15.1788 15.1788 15.2410 15.2410 15.2881 15.2881 15.5933 15.5933 15.6061 15.6061 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 0.9999 0.9999 0.8529 0.8529 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 k = 0.0000-0.5774 0.5870 ( 8688 PWs) bands (ev): -50.2935 -50.2935 -50.2868 -50.2868 -50.2866 -50.2866 -50.2861 -50.2861 -50.2830 -50.2830 -50.2830 -50.2830 -50.1021 -50.1021 -50.1019 -50.1019 -50.0603 -50.0603 -50.0603 -50.0603 -24.7000 -24.7000 -24.6965 -24.6965 -24.6938 -24.6938 -24.6867 -24.6867 -24.6832 -24.6832 -24.6657 -24.6657 -24.5499 -24.5499 -24.5467 -24.5467 -24.4990 -24.4990 -24.4933 -24.4933 -23.9220 -23.9220 -23.9110 -23.9110 -23.8913 -23.8913 -23.8864 -23.8864 -23.8779 -23.8779 -23.8735 -23.8735 -23.8448 -23.8448 -23.8210 -23.8210 -23.8177 -23.8177 -23.8156 -23.8156 -23.8091 -23.8091 -23.8041 -23.8041 -23.7363 -23.7363 -23.7319 -23.7319 -23.7220 -23.7220 -23.7119 -23.7119 -23.6928 -23.6928 -23.6863 -23.6863 -23.5513 -23.5513 -23.5507 -23.5507 3.7164 3.7164 4.0310 4.0310 4.5573 4.5573 4.6944 4.6944 4.8718 4.8718 5.1103 5.1103 8.4478 8.4478 8.8021 8.8021 9.3425 9.3425 9.3810 9.3810 9.6938 9.6938 10.1266 10.1266 10.7154 10.7154 10.7660 10.7660 10.9757 10.9757 10.9894 10.9894 11.0978 11.0978 11.1435 11.1435 11.7818 11.7818 11.8146 11.8146 12.1341 12.1341 12.2453 12.2453 12.2782 12.2782 12.3015 12.3015 12.5184 12.5184 12.7099 12.7099 12.7552 12.7552 12.8306 12.8306 12.9357 12.9357 13.0501 13.0501 13.2032 13.2032 13.2544 13.2544 13.5863 13.5863 13.7240 13.7240 13.7469 13.7469 13.8510 13.8510 13.8744 13.8744 13.9594 13.9594 14.0774 14.0774 14.3508 14.3508 14.3775 14.3775 14.3973 14.3973 14.4622 14.4622 14.5934 14.5934 14.7041 14.7041 14.7247 14.7247 14.7824 14.7824 14.8831 14.8831 14.9000 14.9000 15.1096 15.1096 15.2593 15.2593 15.3732 15.3732 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 0.9998 0.9998 0.8999 0.8999 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 8677 PWs) bands (ev): -50.3009 -50.3009 -50.2906 -50.2906 -50.2900 -50.2900 -50.2794 -50.2794 -50.2794 -50.2794 -50.2792 -50.2792 -50.1483 -50.1483 -50.1478 -50.1478 -50.0132 -50.0132 -50.0131 -50.0131 -24.7075 -24.7075 -24.7059 -24.7059 -24.7046 -24.7046 -24.6849 -24.6849 -24.6767 -24.6767 -24.6661 -24.6661 -24.6646 -24.6646 -24.6453 -24.6453 -24.4811 -24.4811 -24.4723 -24.4723 -23.9325 -23.9325 -23.9108 -23.9108 -23.9086 -23.9086 -23.8975 -23.8975 -23.8829 -23.8829 -23.8718 -23.8718 -23.8666 -23.8666 -23.8586 -23.8586 -23.8542 -23.8542 -23.8453 -23.8453 -23.8251 -23.8251 -23.8019 -23.8019 -23.7987 -23.7987 -23.7827 -23.7827 -23.7509 -23.7509 -23.7374 -23.7374 -23.6559 -23.6559 -23.6558 -23.6558 -23.2947 -23.2947 -23.2947 -23.2947 2.7972 2.7972 3.3777 3.3777 3.8534 3.8534 5.3586 5.3586 5.9478 5.9478 6.2250 6.2250 8.7966 8.7966 9.1409 9.1409 9.1909 9.1909 9.5680 9.5680 9.8664 9.8664 10.1428 10.1428 10.3540 10.3540 10.4970 10.4970 10.7105 10.7105 10.8444 10.8444 11.2005 11.2005 11.2546 11.2546 11.4590 11.4590 11.5490 11.5490 11.6976 11.6976 12.0567 12.0567 12.1374 12.1374 12.2578 12.2578 12.3159 12.3159 12.3530 12.3530 12.4487 12.4487 12.6400 12.6400 12.6521 12.6521 12.6579 12.6579 12.7708 12.7708 13.0422 13.0422 13.2009 13.2009 13.5805 13.5805 13.8793 13.8793 13.9626 13.9626 13.9884 13.9884 14.0446 14.0446 14.2500 14.2500 14.3394 14.3394 14.5598 14.5598 14.6548 14.6548 14.8083 14.8083 14.8322 14.8322 15.0706 15.0706 15.1306 15.1306 15.1503 15.1503 15.2835 15.2835 15.4514 15.4514 15.4532 15.4532 15.5107 15.5107 15.6322 15.6322 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 0.9997 0.9997 0.8770 0.8770 0.5164 0.5164 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2935 ( 8685 PWs) bands (ev): -50.2988 -50.2988 -50.2894 -50.2894 -50.2890 -50.2890 -50.2815 -50.2815 -50.2804 -50.2804 -50.2802 -50.2802 -50.1356 -50.1356 -50.1352 -50.1352 -50.0263 -50.0263 -50.0262 -50.0262 -24.7048 -24.7048 -24.7034 -24.7034 -24.6985 -24.6985 -24.6874 -24.6874 -24.6791 -24.6791 -24.6521 -24.6521 -24.6266 -24.6266 -24.6257 -24.6257 -24.4832 -24.4832 -24.4752 -24.4752 -23.9300 -23.9300 -23.9096 -23.9096 -23.8959 -23.8959 -23.8886 -23.8886 -23.8828 -23.8828 -23.8723 -23.8723 -23.8616 -23.8616 -23.8445 -23.8445 -23.8415 -23.8415 -23.8322 -23.8322 -23.8221 -23.8221 -23.8041 -23.8041 -23.7960 -23.7960 -23.7866 -23.7866 -23.7447 -23.7447 -23.7309 -23.7309 -23.6670 -23.6670 -23.6639 -23.6639 -23.3697 -23.3697 -23.3696 -23.3696 3.0229 3.0229 3.5828 3.5828 4.0231 4.0231 5.3075 5.3075 5.7008 5.7008 5.7118 5.7118 8.7355 8.7355 8.7566 8.7566 9.1601 9.1601 9.2467 9.2467 10.0447 10.0447 10.1952 10.1952 10.6873 10.6873 10.7146 10.7146 10.7423 10.7423 11.1069 11.1069 11.2322 11.2322 11.4261 11.4261 11.4860 11.4860 11.6944 11.6944 11.7143 11.7143 11.9100 11.9100 11.9467 11.9467 12.2711 12.2711 12.5090 12.5090 12.5489 12.5489 12.5591 12.5591 12.7335 12.7335 12.8149 12.8149 12.8288 12.8288 12.8574 12.8574 13.1010 13.1010 13.2190 13.2190 13.5035 13.5035 13.7714 13.7714 13.8574 13.8574 13.9576 13.9576 14.1934 14.1934 14.2296 14.2296 14.3062 14.3062 14.4675 14.4675 14.5796 14.5796 14.6694 14.6694 14.6937 14.6937 14.9990 14.9990 15.0157 15.0157 15.0641 15.0641 15.1847 15.1847 15.2102 15.2102 15.2245 15.2245 15.5558 15.5558 15.6297 15.6297 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 0.9999 0.9999 0.9114 0.9114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5870 ( 8668 PWs) bands (ev): -50.2935 -50.2935 -50.2868 -50.2868 -50.2865 -50.2865 -50.2863 -50.2863 -50.2830 -50.2830 -50.2830 -50.2830 -50.1021 -50.1021 -50.1019 -50.1019 -50.0603 -50.0603 -50.0603 -50.0603 -24.7000 -24.7000 -24.6966 -24.6966 -24.6934 -24.6934 -24.6870 -24.6870 -24.6833 -24.6833 -24.6656 -24.6656 -24.5499 -24.5499 -24.5467 -24.5467 -24.4990 -24.4990 -24.4933 -24.4933 -23.9220 -23.9220 -23.9109 -23.9109 -23.8917 -23.8917 -23.8862 -23.8862 -23.8782 -23.8782 -23.8731 -23.8731 -23.8444 -23.8444 -23.8212 -23.8212 -23.8178 -23.8178 -23.8156 -23.8156 -23.8089 -23.8089 -23.8043 -23.8043 -23.7366 -23.7366 -23.7315 -23.7315 -23.7220 -23.7220 -23.7119 -23.7119 -23.6928 -23.6928 -23.6863 -23.6863 -23.5513 -23.5513 -23.5507 -23.5507 3.6703 3.6703 4.1626 4.1626 4.4693 4.4693 4.6507 4.6507 4.9808 4.9808 5.0323 5.0323 8.6439 8.6439 8.8528 8.8528 9.2167 9.2167 9.2318 9.2318 9.6411 9.6411 10.0387 10.0387 10.6175 10.6175 10.8537 10.8537 11.0549 11.0549 11.0897 11.0897 11.1757 11.1757 11.2481 11.2481 11.6511 11.6511 11.8488 11.8488 12.1642 12.1642 12.1929 12.1929 12.2224 12.2224 12.3655 12.3655 12.5330 12.5330 12.7059 12.7059 12.7229 12.7229 12.8208 12.8208 12.9155 12.9155 13.0309 13.0309 13.1721 13.1721 13.3173 13.3173 13.5071 13.5071 13.5175 13.5175 13.7591 13.7591 13.8904 13.8904 13.9583 13.9583 14.0894 14.0894 14.1170 14.1170 14.3405 14.3405 14.4559 14.4559 14.4827 14.4827 14.5420 14.5420 14.6179 14.6179 14.6535 14.6535 14.6701 14.6701 14.7291 14.7291 14.8133 14.8133 14.9536 14.9536 14.9700 14.9700 15.3303 15.3303 15.3511 15.3511 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 0.9993 0.9993 0.9072 0.9072 0.0006 0.0006 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 k =-0.2500-0.4330 0.2935 ( 8685 PWs) bands (ev): -50.2988 -50.2988 -50.2894 -50.2894 -50.2890 -50.2890 -50.2815 -50.2815 -50.2804 -50.2804 -50.2802 -50.2802 -50.1356 -50.1356 -50.1352 -50.1352 -50.0263 -50.0263 -50.0262 -50.0262 -24.7048 -24.7048 -24.7034 -24.7034 -24.6985 -24.6985 -24.6874 -24.6874 -24.6791 -24.6791 -24.6521 -24.6521 -24.6266 -24.6266 -24.6257 -24.6257 -24.4832 -24.4832 -24.4752 -24.4752 -23.9300 -23.9300 -23.9096 -23.9096 -23.8959 -23.8959 -23.8886 -23.8886 -23.8828 -23.8828 -23.8723 -23.8723 -23.8616 -23.8616 -23.8445 -23.8445 -23.8415 -23.8415 -23.8322 -23.8322 -23.8221 -23.8221 -23.8041 -23.8041 -23.7960 -23.7960 -23.7866 -23.7866 -23.7447 -23.7447 -23.7309 -23.7309 -23.6670 -23.6670 -23.6639 -23.6639 -23.3697 -23.3697 -23.3696 -23.3696 3.0229 3.0229 3.5828 3.5828 4.0231 4.0231 5.3075 5.3075 5.7008 5.7008 5.7118 5.7118 8.7355 8.7355 8.7566 8.7566 9.1601 9.1601 9.2467 9.2467 10.0447 10.0447 10.1952 10.1952 10.6873 10.6873 10.7146 10.7146 10.7423 10.7423 11.1069 11.1069 11.2323 11.2323 11.4261 11.4261 11.4860 11.4860 11.6944 11.6944 11.7143 11.7143 11.9100 11.9100 11.9467 11.9467 12.2711 12.2711 12.5090 12.5090 12.5489 12.5489 12.5591 12.5591 12.7335 12.7335 12.8149 12.8149 12.8288 12.8288 12.8574 12.8574 13.1010 13.1010 13.2190 13.2190 13.5035 13.5035 13.7714 13.7714 13.8574 13.8574 13.9576 13.9576 14.1934 14.1934 14.2296 14.2296 14.3062 14.3062 14.4675 14.4675 14.5796 14.5796 14.6694 14.6694 14.6937 14.6937 14.9990 14.9990 15.0157 15.0157 15.0641 15.0641 15.1847 15.1847 15.2102 15.2102 15.2245 15.2245 15.5558 15.5558 15.6297 15.6297 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 0.9999 0.9999 0.9115 0.9115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.5870 ( 8668 PWs) bands (ev): -50.2935 -50.2935 -50.2868 -50.2868 -50.2865 -50.2865 -50.2863 -50.2863 -50.2830 -50.2830 -50.2830 -50.2830 -50.1021 -50.1021 -50.1019 -50.1019 -50.0603 -50.0603 -50.0603 -50.0603 -24.7000 -24.7000 -24.6966 -24.6966 -24.6934 -24.6934 -24.6870 -24.6870 -24.6833 -24.6833 -24.6656 -24.6656 -24.5499 -24.5499 -24.5467 -24.5467 -24.4990 -24.4990 -24.4933 -24.4933 -23.9220 -23.9220 -23.9109 -23.9109 -23.8917 -23.8917 -23.8862 -23.8862 -23.8782 -23.8782 -23.8731 -23.8731 -23.8444 -23.8444 -23.8212 -23.8212 -23.8178 -23.8178 -23.8156 -23.8156 -23.8089 -23.8089 -23.8043 -23.8043 -23.7366 -23.7366 -23.7315 -23.7315 -23.7220 -23.7220 -23.7119 -23.7119 -23.6928 -23.6928 -23.6863 -23.6863 -23.5513 -23.5513 -23.5507 -23.5507 3.6703 3.6703 4.1626 4.1626 4.4693 4.4693 4.6507 4.6507 4.9808 4.9808 5.0323 5.0323 8.6439 8.6439 8.8528 8.8528 9.2167 9.2167 9.2318 9.2318 9.6411 9.6411 10.0387 10.0387 10.6175 10.6175 10.8537 10.8537 11.0549 11.0549 11.0897 11.0897 11.1757 11.1757 11.2481 11.2481 11.6511 11.6511 11.8488 11.8488 12.1642 12.1642 12.1929 12.1929 12.2224 12.2224 12.3655 12.3655 12.5330 12.5330 12.7059 12.7059 12.7229 12.7229 12.8208 12.8208 12.9155 12.9155 13.0309 13.0309 13.1721 13.1721 13.3173 13.3173 13.5071 13.5071 13.5175 13.5175 13.7591 13.7591 13.8904 13.8904 13.9583 13.9583 14.0894 14.0894 14.1170 14.1170 14.3405 14.3405 14.4559 14.4559 14.4827 14.4827 14.5420 14.5420 14.6179 14.6179 14.6535 14.6535 14.6701 14.6701 14.7291 14.7291 14.8133 14.8133 14.9536 14.9536 14.9700 14.9700 15.3303 15.3303 15.3511 15.3511 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 0.9993 0.9993 0.9072 0.9072 0.0006 0.0006 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 the Fermi energy is 13.9893 ev ! total energy = -1526.46573813 Ry Harris-Foulkes estimate = -1526.46573814 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -621.27747536 Ry hartree contribution = 375.33745179 Ry xc contribution = -244.00384176 Ry ewald contribution = -1036.52074205 Ry smearing contrib. (-TS) = -0.00113075 Ry convergence has been achieved in 19 iterations Writing output data file V5Ge3.save init_run : 5.87s CPU 6.06s WALL ( 1 calls) electrons : 294.05s CPU 298.64s WALL ( 1 calls) Called by init_run: wfcinit : 5.06s CPU 5.13s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 253.76s CPU 255.91s WALL ( 19 calls) sum_band : 35.90s CPU 37.25s WALL ( 19 calls) v_of_rho : 0.51s CPU 0.52s WALL ( 20 calls) v_h : 0.06s CPU 0.05s WALL ( 20 calls) v_xc : 0.45s CPU 0.48s WALL ( 20 calls) newd : 3.36s CPU 4.47s WALL ( 20 calls) mix_rho : 0.32s CPU 0.31s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.22s WALL ( 546 calls) cegterg : 249.59s CPU 251.65s WALL ( 266 calls) Called by sum_band: sum_band:bec : 3.77s CPU 3.75s WALL ( 266 calls) addusdens : 1.60s CPU 2.63s WALL ( 19 calls) Called by *egterg: h_psi : 137.18s CPU 138.94s WALL ( 1301 calls) s_psi : 15.59s CPU 15.55s WALL ( 1301 calls) g_psi : 0.16s CPU 0.12s WALL ( 1021 calls) cdiaghg : 79.97s CPU 80.23s WALL ( 1287 calls) cegterg:over : 8.71s CPU 8.70s WALL ( 1021 calls) cegterg:upda : 5.53s CPU 5.52s WALL ( 1021 calls) cegterg:last : 2.53s CPU 2.56s WALL ( 280 calls) cdiaghg:chol : 3.48s CPU 3.63s WALL ( 1287 calls) cdiaghg:inve : 3.02s CPU 3.02s WALL ( 1287 calls) cdiaghg:para : 6.26s CPU 6.22s WALL ( 2574 calls) Called by h_psi: h_psi:vloc : 112.83s CPU 114.67s WALL ( 1301 calls) h_psi:vnl : 24.18s CPU 24.10s WALL ( 1301 calls) add_vuspsi : 12.58s CPU 12.47s WALL ( 1301 calls) General routines calbec : 16.10s CPU 16.15s WALL ( 1567 calls) fft : 1.26s CPU 1.26s WALL ( 604 calls) ffts : 0.05s CPU 0.07s WALL ( 156 calls) fftw : 124.39s CPU 126.50s WALL ( 607676 calls) interpolate : 0.38s CPU 0.39s WALL ( 156 calls) Parallel routines fft_scatter : 82.05s CPU 83.73s WALL ( 608436 calls) PWSCF : 5m 7.54s CPU 5m13.84s WALL This run was terminated on: 22:39:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=