Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:32:40 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 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 55 45 12 3156 2339 335 Max 56 46 13 3159 2367 341 Sum 3981 3279 891 227365 169333 24267 bravais-lattice index = 14 lattice parameter (alat) = 12.1906 a.u. unit-cell volume = 4016.1688 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 12.190622 celldm(2)= 1.502093 celldm(3)= 1.515114 celldm(4)= 0.226226 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.502093 0.000000 ) a(3) = ( 0.000000 0.342759 1.475834 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.665738 -0.154616 ) b(3) = ( 0.000000 0.000000 0.677583 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.1713793 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7379171 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1713793 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7379171 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2258610), wk = 0.0555556 k( 3) = ( 0.0000000 0.2219126 -0.0515386), wk = 0.0555556 k( 4) = ( 0.0000000 0.2219126 0.1743223), wk = 0.0555556 k( 5) = ( 0.0000000 0.2219126 -0.2773996), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2258610), wk = 0.1111111 k( 8) = ( 0.2500000 0.2219126 -0.0515386), wk = 0.1111111 k( 9) = ( 0.2500000 0.2219126 0.1743223), wk = 0.1111111 k( 10) = ( 0.2500000 0.2219126 -0.2773996), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2258610), wk = 0.0555556 k( 13) = ( -0.5000000 0.2219126 -0.0515386), wk = 0.0555556 k( 14) = ( -0.5000000 0.2219126 0.1743223), wk = 0.0555556 k( 15) = ( -0.5000000 0.2219126 -0.2773996), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 227365 G-vectors FFT dimensions: ( 60, 90, 90) Smooth grid: 169333 G-vectors FFT dimensions: ( 54, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 602, 154) NL pseudopotentials 2.76 Mb ( 301, 600) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3158) G-vector shells 0.02 Mb ( 3146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.66 Mb ( 602, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.82 Mb ( 600, 2, 154) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.99709, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -601.87255812 Ry Harris-Foulkes estimate = -602.29570793 Ry estimated scf accuracy < 0.66040051 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-04, avg # of iterations = 2.5 total cpu time spent up to now is 69.9 secs total energy = -601.99746196 Ry Harris-Foulkes estimate = -602.17915300 Ry estimated scf accuracy < 0.32650252 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 3.4 total cpu time spent up to now is 91.6 secs total energy = -602.07993425 Ry Harris-Foulkes estimate = -602.08809983 Ry estimated scf accuracy < 0.01791156 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 8.6 total cpu time spent up to now is 121.9 secs total energy = -602.08404324 Ry Harris-Foulkes estimate = -602.08413093 Ry estimated scf accuracy < 0.00060843 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 3.1 total cpu time spent up to now is 142.7 secs total energy = -602.08415255 Ry Harris-Foulkes estimate = -602.08416207 Ry estimated scf accuracy < 0.00002728 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 162.9 secs total energy = -602.08416055 Ry Harris-Foulkes estimate = -602.08416193 Ry estimated scf accuracy < 0.00000365 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 183.0 secs total energy = -602.08416160 Ry Harris-Foulkes estimate = -602.08416170 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 202.7 secs total energy = -602.08416172 Ry Harris-Foulkes estimate = -602.08416174 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 222.3 secs total energy = -602.08416174 Ry Harris-Foulkes estimate = -602.08416175 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-12, avg # of iterations = 2.0 total cpu time spent up to now is 242.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21089 PWs) bands (ev): -15.0803 -15.0803 -14.9362 -14.9362 -14.9290 -14.9290 -14.9149 -14.9149 -13.7658 -13.7658 -13.7398 -13.7398 -13.7338 -13.7338 -13.6924 -13.6924 -13.6898 -13.6898 -13.6746 -13.6746 -13.6536 -13.6536 -13.6519 -13.6519 -13.6445 -13.6445 -13.6181 -13.6181 -13.6115 -13.6115 -13.6004 -13.6004 -7.1201 -7.1201 -6.9768 -6.9768 -6.9706 -6.9706 -6.9400 -6.9400 -3.8618 -3.8618 -3.7305 -3.7305 -3.6943 -3.6943 -3.6486 -3.6486 -3.6454 -3.6454 -3.6032 -3.6032 -3.5814 -3.5814 -3.5479 -3.5479 -3.5400 -3.5400 -3.5131 -3.5131 -3.4170 -3.4170 -3.3292 -3.3292 -1.9446 -1.9446 -1.8825 -1.8825 -1.8115 -1.8115 -1.7618 -1.7618 -1.7565 -1.7565 -1.6532 -1.6532 -1.5968 -1.5968 -1.5954 -1.5954 -1.5062 -1.5062 -1.4121 -1.4121 -1.3291 -1.3291 -1.2676 -1.2676 -1.2459 -1.2459 -1.1791 -1.1791 -1.1420 -1.1420 -1.1294 -1.1294 -1.0733 -1.0733 -0.9867 -0.9867 -0.9802 -0.9802 -0.8381 -0.8381 -0.8189 -0.8189 -0.8033 -0.8033 -0.7047 -0.7047 -0.6999 -0.6999 -0.6850 -0.6850 -0.6577 -0.6577 -0.6097 -0.6097 -0.5802 -0.5802 -0.5679 -0.5679 -0.5071 -0.5071 -0.4925 -0.4925 -0.4648 -0.4648 3.9397 3.9397 4.2214 4.2214 4.2807 4.2807 4.3238 4.3238 6.5603 6.5603 6.5628 6.5628 6.5994 6.5994 6.6748 6.6748 6.7617 6.7617 6.7640 6.7640 6.8307 6.8307 6.9058 6.9058 6.9492 6.9494 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 0.2259 ( 21177 PWs) bands (ev): -15.0498 -15.0498 -14.9800 -14.9800 -14.9264 -14.9264 -14.9101 -14.9101 -13.7528 -13.7528 -13.7334 -13.7334 -13.7192 -13.7192 -13.6902 -13.6902 -13.6817 -13.6817 -13.6729 -13.6729 -13.6548 -13.6548 -13.6482 -13.6482 -13.6394 -13.6394 -13.6312 -13.6312 -13.6297 -13.6297 -13.6167 -13.6167 -7.0860 -7.0860 -7.0145 -7.0145 -6.9616 -6.9616 -6.9461 -6.9461 -3.8327 -3.8327 -3.7560 -3.7560 -3.7193 -3.7193 -3.6816 -3.6816 -3.6559 -3.6559 -3.6026 -3.6026 -3.5625 -3.5625 -3.5551 -3.5551 -3.5086 -3.5086 -3.5057 -3.5057 -3.4033 -3.4033 -3.3635 -3.3635 -1.8829 -1.8829 -1.8716 -1.8716 -1.8554 -1.8554 -1.7650 -1.7650 -1.6876 -1.6876 -1.6590 -1.6590 -1.5788 -1.5788 -1.5623 -1.5623 -1.5147 -1.5147 -1.4129 -1.4129 -1.3662 -1.3662 -1.3178 -1.3178 -1.2210 -1.2210 -1.1469 -1.1469 -1.1183 -1.1183 -1.0640 -1.0640 -1.0366 -1.0366 -0.9954 -0.9954 -0.9140 -0.9140 -0.8819 -0.8819 -0.8553 -0.8553 -0.7919 -0.7919 -0.7666 -0.7666 -0.7165 -0.7165 -0.6905 -0.6905 -0.6501 -0.6501 -0.6220 -0.6220 -0.5975 -0.5975 -0.5834 -0.5834 -0.5557 -0.5557 -0.5094 -0.5094 -0.4911 -0.4911 4.0797 4.0797 4.2153 4.2153 4.2745 4.2745 4.2914 4.2914 6.5150 6.5150 6.5271 6.5271 6.5656 6.5656 6.6339 6.6339 6.7502 6.7503 6.7783 6.7783 6.8307 6.8307 6.8689 6.8690 6.9094 6.9095 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 0.2219-0.0515 ( 21135 PWs) bands (ev): -15.0477 -15.0477 -14.9758 -14.9758 -14.9434 -14.9434 -14.8996 -14.8996 -13.7651 -13.7651 -13.7237 -13.7237 -13.7068 -13.7068 -13.6946 -13.6946 -13.6775 -13.6775 -13.6713 -13.6713 -13.6679 -13.6679 -13.6499 -13.6499 -13.6455 -13.6455 -13.6425 -13.6425 -13.6208 -13.6208 -13.6045 -13.6045 -7.0883 -7.0883 -7.0089 -7.0089 -6.9722 -6.9722 -6.9418 -6.9418 -3.8387 -3.8387 -3.7825 -3.7825 -3.7253 -3.7253 -3.6839 -3.6839 -3.6272 -3.6272 -3.6041 -3.6041 -3.5712 -3.5712 -3.5488 -3.5488 -3.4754 -3.4754 -3.4568 -3.4568 -3.4233 -3.4233 -3.3726 -3.3726 -1.9347 -1.9347 -1.8625 -1.8625 -1.8466 -1.8466 -1.7723 -1.7723 -1.7265 -1.7265 -1.6785 -1.6785 -1.6412 -1.6412 -1.5412 -1.5412 -1.4088 -1.4088 -1.3841 -1.3841 -1.3413 -1.3413 -1.2875 -1.2875 -1.2157 -1.2157 -1.1604 -1.1604 -1.1136 -1.1136 -1.0917 -1.0917 -1.0636 -1.0636 -1.0342 -1.0342 -0.9989 -0.9989 -0.9227 -0.9227 -0.8600 -0.8600 -0.8034 -0.8034 -0.7510 -0.7510 -0.7181 -0.7181 -0.6742 -0.6742 -0.6655 -0.6655 -0.6180 -0.6180 -0.5973 -0.5973 -0.5672 -0.5672 -0.5189 -0.5189 -0.4946 -0.4946 -0.4224 -0.4224 4.0881 4.0881 4.2212 4.2212 4.2849 4.2849 4.3025 4.3025 6.3842 6.3842 6.4985 6.4985 6.5801 6.5801 6.6505 6.6505 6.7940 6.7940 6.8240 6.8240 6.8804 6.8804 6.9472 6.9472 7.0317 7.0317 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 0.2219 0.1743 ( 21166 PWs) bands (ev): -15.0354 -15.0354 -14.9502 -14.9502 -14.9438 -14.9438 -14.9417 -14.9417 -13.7399 -13.7399 -13.7320 -13.7320 -13.7065 -13.7065 -13.6878 -13.6878 -13.6770 -13.6770 -13.6738 -13.6738 -13.6621 -13.6621 -13.6522 -13.6522 -13.6472 -13.6472 -13.6449 -13.6449 -13.6290 -13.6290 -13.6124 -13.6124 -7.0710 -7.0710 -6.9865 -6.9865 -6.9797 -6.9797 -6.9778 -6.9778 -3.8369 -3.8369 -3.7757 -3.7757 -3.7026 -3.7026 -3.6928 -3.6928 -3.6528 -3.6528 -3.6037 -3.6037 -3.5806 -3.5806 -3.5330 -3.5330 -3.4881 -3.4881 -3.4498 -3.4498 -3.4355 -3.4355 -3.3587 -3.3587 -1.9182 -1.9182 -1.8960 -1.8960 -1.8582 -1.8582 -1.7455 -1.7455 -1.7081 -1.7081 -1.6605 -1.6605 -1.5779 -1.5779 -1.5314 -1.5314 -1.4976 -1.4976 -1.4760 -1.4760 -1.3570 -1.3570 -1.2810 -1.2810 -1.1786 -1.1786 -1.1481 -1.1481 -1.0857 -1.0857 -1.0656 -1.0656 -1.0370 -1.0370 -0.9934 -0.9934 -0.9698 -0.9698 -0.9384 -0.9384 -0.9104 -0.9104 -0.7588 -0.7588 -0.7516 -0.7516 -0.7285 -0.7285 -0.7091 -0.7091 -0.6600 -0.6600 -0.6213 -0.6213 -0.5913 -0.5913 -0.5666 -0.5666 -0.5219 -0.5219 -0.5068 -0.5068 -0.4678 -0.4678 4.0933 4.0933 4.2073 4.2073 4.3067 4.3067 4.3184 4.3184 6.3719 6.3719 6.4238 6.4238 6.5265 6.5265 6.6712 6.6712 6.7364 6.7364 6.8231 6.8231 6.8926 6.8926 6.9106 6.9106 6.9901 6.9901 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 0.2219-0.2774 ( 21189 PWs) bands (ev): -15.0073 -15.0073 -14.9840 -14.9840 -14.9751 -14.9751 -14.9055 -14.9055 -13.7362 -13.7362 -13.7182 -13.7182 -13.7136 -13.7136 -13.6849 -13.6849 -13.6799 -13.6799 -13.6693 -13.6693 -13.6649 -13.6649 -13.6586 -13.6586 -13.6534 -13.6534 -13.6344 -13.6344 -13.6290 -13.6290 -13.6220 -13.6220 -7.0468 -7.0468 -7.0116 -7.0116 -7.0082 -7.0082 -6.9469 -6.9469 -3.8228 -3.8228 -3.8017 -3.8017 -3.7086 -3.7086 -3.6777 -3.6777 -3.6325 -3.6325 -3.6149 -3.6149 -3.5861 -3.5861 -3.5776 -3.5776 -3.4574 -3.4574 -3.4412 -3.4412 -3.4167 -3.4167 -3.3915 -3.3915 -1.9067 -1.9067 -1.8539 -1.8539 -1.7980 -1.7980 -1.7801 -1.7801 -1.7420 -1.7420 -1.6239 -1.6239 -1.5825 -1.5825 -1.5749 -1.5749 -1.4744 -1.4744 -1.4534 -1.4534 -1.2987 -1.2987 -1.2761 -1.2761 -1.2192 -1.2192 -1.1888 -1.1888 -1.1198 -1.1198 -1.0823 -1.0823 -1.0484 -1.0484 -1.0115 -1.0115 -0.9598 -0.9598 -0.9331 -0.9331 -0.8756 -0.8756 -0.8004 -0.8004 -0.7550 -0.7550 -0.7135 -0.7135 -0.6983 -0.6983 -0.6723 -0.6723 -0.6377 -0.6377 -0.5753 -0.5753 -0.5656 -0.5656 -0.5447 -0.5447 -0.4896 -0.4896 -0.4532 -0.4532 4.1827 4.1827 4.1978 4.1978 4.2692 4.2692 4.2935 4.2935 6.3117 6.3117 6.4684 6.4684 6.5570 6.5571 6.6604 6.6605 6.7556 6.7557 6.7863 6.7864 6.8631 6.8632 6.9181 6.9182 6.9554 6.9555 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 = 0.2500-0.0000-0.0000 ( 21168 PWs) bands (ev): -15.0454 -15.0454 -14.9309 -14.9309 -14.9181 -14.9181 -14.9178 -14.9178 -13.7509 -13.7509 -13.7457 -13.7457 -13.7330 -13.7330 -13.7082 -13.7082 -13.6979 -13.6979 -13.6904 -13.6904 -13.6764 -13.6764 -13.6624 -13.6624 -13.6564 -13.6564 -13.6203 -13.6203 -13.6158 -13.6158 -13.6020 -13.6020 -7.0714 -7.0714 -6.9621 -6.9621 -6.9608 -6.9608 -6.9370 -6.9370 -3.7972 -3.7972 -3.7254 -3.7254 -3.6841 -3.6841 -3.6297 -3.6297 -3.6211 -3.6211 -3.5918 -3.5918 -3.5640 -3.5640 -3.5454 -3.5454 -3.4973 -3.4973 -3.4901 -3.4901 -3.4667 -3.4667 -3.3312 -3.3312 -1.9375 -1.9375 -1.9012 -1.9012 -1.8846 -1.8846 -1.8121 -1.8121 -1.7863 -1.7863 -1.6948 -1.6948 -1.5607 -1.5607 -1.5067 -1.5067 -1.4661 -1.4661 -1.4394 -1.4394 -1.3529 -1.3529 -1.3425 -1.3425 -1.2993 -1.2993 -1.2264 -1.2264 -1.1418 -1.1418 -1.0710 -1.0710 -1.0298 -1.0298 -1.0010 -1.0010 -0.9687 -0.9687 -0.8556 -0.8556 -0.7971 -0.7971 -0.7831 -0.7831 -0.7546 -0.7546 -0.7047 -0.7047 -0.6855 -0.6855 -0.6717 -0.6717 -0.6167 -0.6167 -0.5903 -0.5903 -0.5676 -0.5676 -0.5348 -0.5348 -0.4906 -0.4906 -0.4809 -0.4809 4.0800 4.0800 4.1986 4.1986 4.2778 4.2778 4.3039 4.3039 6.5186 6.5186 6.5515 6.5515 6.6176 6.6176 6.6497 6.6497 6.6995 6.6995 6.7590 6.7590 6.8246 6.8246 6.8414 6.8414 6.8992 6.8992 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 = 0.2500-0.0000 0.2259 ( 21158 PWs) bands (ev): -15.0203 -15.0203 -14.9647 -14.9647 -14.9199 -14.9199 -14.9106 -14.9106 -13.7553 -13.7553 -13.7394 -13.7394 -13.7244 -13.7244 -13.7164 -13.7164 -13.6999 -13.6999 -13.6885 -13.6885 -13.6657 -13.6657 -13.6512 -13.6512 -13.6469 -13.6469 -13.6282 -13.6282 -13.6257 -13.6257 -13.6145 -13.6145 -7.0471 -7.0471 -6.9937 -6.9937 -6.9521 -6.9521 -6.9396 -6.9396 -3.7728 -3.7728 -3.7274 -3.7274 -3.7035 -3.7035 -3.6457 -3.6457 -3.6217 -3.6217 -3.6017 -3.6017 -3.5875 -3.5875 -3.5678 -3.5678 -3.4922 -3.4922 -3.4611 -3.4611 -3.4271 -3.4271 -3.3687 -3.3687 -1.9175 -1.9175 -1.8835 -1.8835 -1.8524 -1.8524 -1.8126 -1.8126 -1.7424 -1.7424 -1.6268 -1.6268 -1.6005 -1.6005 -1.5459 -1.5459 -1.4690 -1.4690 -1.4341 -1.4341 -1.3599 -1.3599 -1.2996 -1.2996 -1.2494 -1.2494 -1.2159 -1.2159 -1.1517 -1.1517 -1.1111 -1.1111 -1.0565 -1.0565 -0.9664 -0.9664 -0.9531 -0.9531 -0.9227 -0.9227 -0.8602 -0.8602 -0.8192 -0.8192 -0.7717 -0.7717 -0.7213 -0.7213 -0.6816 -0.6816 -0.6565 -0.6565 -0.6342 -0.6342 -0.5756 -0.5756 -0.5542 -0.5542 -0.5209 -0.5209 -0.4919 -0.4919 -0.4783 -0.4783 4.1449 4.1449 4.1900 4.1900 4.2730 4.2730 4.3010 4.3010 6.4497 6.4497 6.5160 6.5160 6.5829 6.5830 6.6422 6.6422 6.6840 6.6841 6.7280 6.7281 6.7764 6.7765 6.8594 6.8597 6.9003 6.9006 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 = 0.2500 0.2219-0.0515 ( 21156 PWs) bands (ev): -15.0178 -15.0178 -14.9581 -14.9581 -14.9373 -14.9373 -14.9027 -14.9027 -13.7530 -13.7530 -13.7456 -13.7456 -13.7249 -13.7249 -13.7101 -13.7101 -13.6936 -13.6936 -13.6853 -13.6853 -13.6763 -13.6763 -13.6621 -13.6621 -13.6431 -13.6431 -13.6303 -13.6303 -13.6237 -13.6237 -13.6075 -13.6075 -7.0522 -7.0522 -6.9859 -6.9859 -6.9689 -6.9689 -6.9285 -6.9285 -3.7970 -3.7970 -3.7194 -3.7194 -3.6984 -3.6984 -3.6805 -3.6805 -3.6157 -3.6157 -3.5750 -3.5750 -3.5413 -3.5413 -3.5158 -3.5158 -3.5075 -3.5075 -3.4645 -3.4645 -3.4442 -3.4442 -3.3843 -3.3843 -1.9233 -1.9233 -1.8939 -1.8939 -1.8446 -1.8446 -1.8122 -1.8122 -1.7393 -1.7393 -1.6535 -1.6535 -1.6325 -1.6325 -1.5367 -1.5367 -1.4842 -1.4842 -1.4567 -1.4567 -1.3801 -1.3801 -1.3178 -1.3178 -1.2687 -1.2687 -1.2215 -1.2215 -1.1286 -1.1286 -1.0794 -1.0794 -1.0377 -1.0377 -1.0103 -1.0103 -0.9799 -0.9799 -0.8938 -0.8938 -0.8102 -0.8102 -0.7841 -0.7841 -0.7634 -0.7634 -0.7313 -0.7313 -0.6848 -0.6848 -0.6673 -0.6673 -0.6212 -0.6212 -0.5841 -0.5841 -0.5477 -0.5477 -0.5283 -0.5283 -0.4979 -0.4979 -0.4508 -0.4508 4.1235 4.1235 4.2059 4.2059 4.2863 4.2863 4.3222 4.3222 6.4440 6.4440 6.5080 6.5080 6.5794 6.5794 6.6462 6.6462 6.7018 6.7018 6.7384 6.7384 6.8150 6.8150 6.8579 6.8579 6.9111 6.9112 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 = 0.2500 0.2219 0.1743 ( 21169 PWs) bands (ev): -15.0091 -15.0091 -14.9460 -14.9460 -14.9322 -14.9322 -14.9303 -14.9303 -13.7549 -13.7549 -13.7355 -13.7355 -13.7258 -13.7258 -13.7232 -13.7232 -13.6998 -13.6998 -13.6831 -13.6831 -13.6699 -13.6699 -13.6635 -13.6635 -13.6454 -13.6454 -13.6273 -13.6273 -13.6185 -13.6185 -13.6061 -13.6061 -7.0341 -7.0341 -6.9775 -6.9775 -6.9707 -6.9707 -6.9575 -6.9575 -3.7807 -3.7807 -3.7287 -3.7287 -3.6753 -3.6753 -3.6652 -3.6652 -3.6085 -3.6085 -3.5989 -3.5989 -3.5716 -3.5716 -3.5251 -3.5251 -3.5079 -3.5079 -3.4829 -3.4829 -3.4313 -3.4313 -3.3763 -3.3763 -1.9085 -1.9085 -1.8796 -1.8796 -1.8536 -1.8536 -1.7793 -1.7793 -1.7481 -1.7481 -1.6605 -1.6605 -1.6233 -1.6233 -1.5682 -1.5682 -1.5069 -1.5069 -1.4289 -1.4289 -1.4074 -1.4074 -1.3205 -1.3205 -1.2582 -1.2582 -1.1534 -1.1534 -1.1140 -1.1140 -1.0630 -1.0630 -1.0358 -1.0358 -1.0014 -1.0014 -0.9712 -0.9712 -0.9141 -0.9141 -0.8729 -0.8729 -0.7891 -0.7891 -0.7563 -0.7563 -0.7141 -0.7141 -0.6796 -0.6796 -0.6522 -0.6522 -0.6213 -0.6213 -0.6001 -0.6001 -0.5644 -0.5644 -0.5374 -0.5374 -0.5036 -0.5036 -0.4738 -0.4738 4.1539 4.1539 4.2050 4.2050 4.2923 4.2923 4.3129 4.3129 6.4637 6.4637 6.5061 6.5061 6.5654 6.5654 6.6310 6.6310 6.6792 6.6792 6.7222 6.7222 6.7673 6.7673 6.8419 6.8419 6.9219 6.9219 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 = 0.2500 0.2219-0.2774 ( 21147 PWs) bands (ev): -14.9850 -14.9850 -14.9693 -14.9693 -14.9582 -14.9582 -14.9059 -14.9059 -13.7534 -13.7534 -13.7429 -13.7429 -13.7213 -13.7213 -13.7163 -13.7163 -13.6941 -13.6941 -13.6820 -13.6820 -13.6725 -13.6725 -13.6521 -13.6521 -13.6491 -13.6491 -13.6362 -13.6362 -13.6195 -13.6195 -13.6130 -13.6130 -7.0237 -7.0237 -6.9959 -6.9959 -6.9785 -6.9785 -6.9402 -6.9402 -3.7884 -3.7884 -3.7275 -3.7275 -3.6705 -3.6705 -3.6521 -3.6521 -3.6320 -3.6320 -3.6143 -3.6143 -3.5750 -3.5750 -3.5392 -3.5392 -3.4782 -3.4782 -3.4539 -3.4539 -3.4279 -3.4279 -3.4061 -3.4061 -1.9000 -1.9000 -1.8660 -1.8660 -1.7808 -1.7808 -1.7584 -1.7584 -1.7325 -1.7325 -1.7024 -1.7024 -1.6298 -1.6298 -1.5774 -1.5774 -1.5276 -1.5276 -1.4768 -1.4768 -1.3584 -1.3584 -1.3081 -1.3081 -1.2531 -1.2531 -1.2087 -1.2087 -1.1782 -1.1782 -1.0504 -1.0504 -1.0275 -1.0275 -0.9841 -0.9841 -0.9494 -0.9494 -0.9244 -0.9244 -0.8554 -0.8554 -0.8184 -0.8184 -0.7615 -0.7615 -0.7370 -0.7370 -0.7021 -0.7021 -0.6363 -0.6363 -0.6198 -0.6198 -0.5915 -0.5915 -0.5620 -0.5620 -0.5292 -0.5292 -0.4836 -0.4836 -0.4576 -0.4576 4.1660 4.1660 4.2006 4.2006 4.2765 4.2765 4.3206 4.3206 6.3989 6.3989 6.4814 6.4814 6.5595 6.5595 6.6084 6.6084 6.6742 6.6742 6.7668 6.7668 6.8047 6.8047 6.8364 6.8364 6.9024 6.9025 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 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-3.6106 -3.5295 -3.5295 -3.5295 -3.5295 -3.4348 -3.4348 -3.4348 -3.4348 -3.4040 -3.4040 -3.4040 -3.4040 -1.9635 -1.9635 -1.9635 -1.9635 -1.8557 -1.8557 -1.8557 -1.8557 -1.6996 -1.6996 -1.6996 -1.6996 -1.5834 -1.5834 -1.5834 -1.5834 -1.4480 -1.4480 -1.4480 -1.4480 -1.3928 -1.3928 -1.3928 -1.3928 -1.2841 -1.2841 -1.2841 -1.2841 -1.2341 -1.2341 -1.2341 -1.2341 -0.9611 -0.9611 -0.9611 -0.9611 -0.9074 -0.9074 -0.9074 -0.9074 -0.7508 -0.7508 -0.7508 -0.7508 -0.7093 -0.7093 -0.7093 -0.7093 -0.6780 -0.6780 -0.6780 -0.6780 -0.6467 -0.6467 -0.6467 -0.6467 -0.5554 -0.5554 -0.5554 -0.5554 -0.4520 -0.4520 -0.4520 -0.4520 4.1789 4.1789 4.1789 4.1789 4.2815 4.2815 4.2815 4.2815 6.5325 6.5325 6.5325 6.5325 6.6028 6.6028 6.6028 6.6028 6.6619 6.6619 6.6619 6.6619 6.7688 6.7688 6.7688 6.7688 6.9247 6.9247 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 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-0.4660 4.1608 4.1608 4.1611 4.1611 4.3034 4.3034 4.3062 4.3062 6.4527 6.4527 6.4891 6.4891 6.5821 6.5821 6.5877 6.5877 6.6390 6.6390 6.6718 6.6719 6.7247 6.7248 6.7298 6.7298 6.9047 6.9055 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 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-1.5914 -1.5367 -1.5367 -1.5302 -1.5302 -1.3825 -1.3825 -1.3726 -1.3726 -1.3110 -1.3110 -1.3027 -1.3027 -1.1231 -1.1231 -1.1196 -1.1196 -1.0021 -1.0021 -0.9908 -0.9908 -0.9421 -0.9421 -0.9254 -0.9254 -0.8094 -0.8094 -0.7996 -0.7996 -0.7107 -0.7107 -0.7005 -0.7005 -0.6825 -0.6825 -0.6735 -0.6735 -0.5889 -0.5889 -0.5882 -0.5882 -0.5418 -0.5418 -0.5407 -0.5407 -0.4585 -0.4585 -0.4556 -0.4556 4.1616 4.1616 4.1625 4.1625 4.3160 4.3160 4.3172 4.3172 6.4089 6.4089 6.4210 6.4210 6.5322 6.5322 6.5574 6.5574 6.7090 6.7090 6.7187 6.7187 6.8083 6.8084 6.8170 6.8170 6.9293 6.9297 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 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-13.6161 -6.9765 -6.9765 -6.9764 -6.9764 -6.9565 -6.9565 -6.9565 -6.9565 -3.7230 -3.7230 -3.7097 -3.7097 -3.6286 -3.6286 -3.6246 -3.6246 -3.6156 -3.6156 -3.6035 -3.6035 -3.5512 -3.5512 -3.5474 -3.5474 -3.4646 -3.4646 -3.4609 -3.4609 -3.4133 -3.4133 -3.4132 -3.4132 -1.9010 -1.9010 -1.8864 -1.8864 -1.8473 -1.8473 -1.8358 -1.8358 -1.7533 -1.7533 -1.7467 -1.7467 -1.6102 -1.6102 -1.6084 -1.6084 -1.5048 -1.5048 -1.4956 -1.4956 -1.3957 -1.3957 -1.3897 -1.3897 -1.2439 -1.2439 -1.2180 -1.2180 -1.1474 -1.1474 -1.1442 -1.1442 -1.0093 -1.0093 -0.9974 -0.9974 -0.9197 -0.9197 -0.9005 -0.9005 -0.8018 -0.8018 -0.7922 -0.7922 -0.7473 -0.7473 -0.7392 -0.7392 -0.6698 -0.6698 -0.6616 -0.6616 -0.5955 -0.5955 -0.5939 -0.5939 -0.5422 -0.5422 -0.5307 -0.5307 -0.5100 -0.5100 -0.4933 -0.4933 4.2070 4.2070 4.2085 4.2085 4.2865 4.2865 4.2873 4.2873 6.4537 6.4537 6.4902 6.4902 6.5208 6.5208 6.5289 6.5289 6.7025 6.7025 6.7441 6.7441 6.7762 6.7762 6.8157 6.8157 6.8803 6.8806 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 =-0.5000 0.2219-0.2774 ( 21164 PWs) bands (ev): -14.9574 -14.9574 -14.9574 -14.9574 -14.9242 -14.9242 -14.9242 -14.9242 -13.7803 -13.7803 -13.7795 -13.7795 -13.7358 -13.7358 -13.7335 -13.7335 -13.6925 -13.6925 -13.6914 -13.6914 -13.6565 -13.6565 -13.6553 -13.6553 -13.6341 -13.6341 -13.6312 -13.6312 -13.6267 -13.6267 -13.6252 -13.6252 -6.9873 -6.9873 -6.9872 -6.9872 -6.9451 -6.9451 -6.9449 -6.9449 -3.7483 -3.7483 -3.7321 -3.7321 -3.6374 -3.6374 -3.6290 -3.6290 -3.5706 -3.5706 -3.5650 -3.5650 -3.5388 -3.5388 -3.5318 -3.5318 -3.4739 -3.4739 -3.4738 -3.4738 -3.4342 -3.4342 -3.4314 -3.4314 -1.8926 -1.8926 -1.8846 -1.8846 -1.7866 -1.7866 -1.7822 -1.7822 -1.7292 -1.7292 -1.7261 -1.7261 -1.6625 -1.6625 -1.6429 -1.6429 -1.5549 -1.5549 -1.5456 -1.5456 -1.3713 -1.3713 -1.3667 -1.3667 -1.2673 -1.2673 -1.2559 -1.2559 -1.1225 -1.1225 -1.1179 -1.1179 -1.0038 -1.0038 -1.0009 -1.0009 -0.9397 -0.9397 -0.9392 -0.9392 -0.8474 -0.8474 -0.8400 -0.8400 -0.7374 -0.7374 -0.7356 -0.7356 -0.6420 -0.6420 -0.6315 -0.6315 -0.5869 -0.5869 -0.5843 -0.5843 -0.5411 -0.5411 -0.5327 -0.5327 -0.4730 -0.4730 -0.4702 -0.4702 4.1707 4.1707 4.1715 4.1715 4.3129 4.3129 4.3145 4.3145 6.4005 6.4005 6.4333 6.4333 6.5093 6.5093 6.5298 6.5298 6.6613 6.6613 6.6710 6.6710 6.8539 6.8539 6.8666 6.8666 6.9037 6.9037 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 1.5173 ev ! total energy = -602.08416174 Ry Harris-Foulkes estimate = -602.08416174 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -139.78832432 Ry hartree contribution = 115.98095024 Ry xc contribution = -199.79038373 Ry ewald contribution = -378.48640394 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file GeCl4.save init_run : 6.68s CPU 6.85s WALL ( 1 calls) electrons : 232.09s CPU 233.62s WALL ( 1 calls) Called by init_run: wfcinit : 5.84s CPU 5.94s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 201.36s CPU 202.59s WALL ( 11 calls) sum_band : 28.45s CPU 28.67s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.11s CPU 0.12s WALL ( 11 calls) newd : 2.13s CPU 2.15s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.55s WALL ( 345 calls) cegterg : 192.86s CPU 193.98s WALL ( 165 calls) Called by sum_band: sum_band:bec : 3.41s CPU 3.43s WALL ( 165 calls) addusdens : 0.74s CPU 0.74s WALL ( 11 calls) Called by *egterg: h_psi : 130.19s CPU 131.24s WALL ( 683 calls) s_psi : 16.02s CPU 16.01s WALL ( 683 calls) g_psi : 0.17s CPU 0.16s WALL ( 503 calls) cdiaghg : 31.27s CPU 31.34s WALL ( 653 calls) cegterg:over : 7.76s CPU 7.77s WALL ( 503 calls) cegterg:upda : 5.80s CPU 5.83s WALL ( 503 calls) cegterg:last : 2.31s CPU 2.32s WALL ( 165 calls) cdiaghg:chol : 1.30s CPU 1.32s WALL ( 653 calls) cdiaghg:inve : 1.04s CPU 1.03s WALL ( 653 calls) cdiaghg:para : 2.33s CPU 2.27s WALL ( 1306 calls) Called by h_psi: h_psi:vloc : 103.64s CPU 104.62s WALL ( 683 calls) h_psi:vnl : 26.28s CPU 26.34s WALL ( 683 calls) add_vuspsi : 13.60s CPU 13.54s WALL ( 683 calls) General routines calbec : 17.26s CPU 17.38s WALL ( 848 calls) fft : 0.36s CPU 0.37s WALL ( 335 calls) ffts : 0.07s CPU 0.08s WALL ( 88 calls) fftw : 117.79s CPU 119.07s WALL ( 330360 calls) interpolate : 0.16s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 71.38s CPU 71.66s WALL ( 330783 calls) PWSCF : 4m 9.88s CPU 4m14.95s WALL This run was terminated on: 6:36:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=