Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:13:59 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 118 71 20 2471 1139 183 Max 120 72 22 2473 1150 185 Sum 8585 5137 1513 178015 82353 13261 bravais-lattice index = 14 lattice parameter (alat) = 16.9773 a.u. unit-cell volume = 1456.4561 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 186.00 number of Kohn-Sham states= 224 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 16.977298 celldm(2)= 1.000000 celldm(3)= 0.297640 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.297640 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 3.359761 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 W 14.00 183.84000 W( 1.00) Ga 13.00 69.72300 Ga( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3359761), wk = 0.0222222 k( 3) = ( 0.0000000 0.0000000 0.6719521), wk = 0.0222222 k( 4) = ( 0.0000000 0.0000000 1.0079282), wk = 0.0222222 k( 5) = ( 0.0000000 0.0000000 1.3439043), wk = 0.0222222 k( 6) = ( 0.0000000 0.0000000 -1.6798803), wk = 0.0111111 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 0.3359761), wk = 0.0888889 k( 9) = ( 0.0000000 0.3333333 0.6719521), wk = 0.0888889 k( 10) = ( 0.0000000 0.3333333 1.0079282), wk = 0.0888889 k( 11) = ( 0.0000000 0.3333333 1.3439043), wk = 0.0888889 k( 12) = ( 0.0000000 0.3333333 -1.6798803), wk = 0.0444444 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.3359761), wk = 0.0888889 k( 15) = ( 0.3333333 0.3333333 0.6719521), wk = 0.0888889 k( 16) = ( 0.3333333 0.3333333 1.0079282), wk = 0.0888889 k( 17) = ( 0.3333333 0.3333333 1.3439043), wk = 0.0888889 k( 18) = ( 0.3333333 0.3333333 -1.6798803), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0222222 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 0.1000000), wk = 0.0888889 k( 9) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0888889 k( 10) = ( 0.0000000 0.3333333 0.3000000), wk = 0.0888889 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0888889 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0444444 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 16) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0888889 k( 17) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0444444 Dense grid: 178015 G-vectors FFT dimensions: ( 108, 108, 32) Smooth grid: 82353 G-vectors FFT dimensions: ( 81, 81, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 298, 224) NL pseudopotentials 1.08 Mb ( 149, 476) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2472) G-vector shells 0.01 Mb ( 1224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.07 Mb ( 298, 896) Each subspace H/S matrix 0.34 Mb ( 149, 149) Each matrix 3.25 Mb ( 476, 2, 224) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 185.97061, renormalised to 186.00000 Starting wfc are 284 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.4 total cpu time spent up to now is 58.6 secs total energy = -2342.85862028 Ry Harris-Foulkes estimate = -2343.30954693 Ry estimated scf accuracy < 0.63252549 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.7 negative rho (up, down): 3.427E-02 0.000E+00 total cpu time spent up to now is 93.3 secs total energy = -2342.77954144 Ry Harris-Foulkes estimate = -2343.47373771 Ry estimated scf accuracy < 2.00279101 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.7 negative rho (up, down): 8.178E-03 0.000E+00 total cpu time spent up to now is 123.2 secs total energy = -2341.63698624 Ry Harris-Foulkes estimate = -2343.18478738 Ry estimated scf accuracy < 12.50165668 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 150.0 secs total energy = -2342.99909066 Ry Harris-Foulkes estimate = -2341.87248764 Ry estimated scf accuracy < 0.44432125 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 2.0 negative rho (up, down): 1.449E-03 0.000E+00 total cpu time spent up to now is 173.5 secs total energy = -2343.08245982 Ry Harris-Foulkes estimate = -2343.06029264 Ry estimated scf accuracy < 0.11180757 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 2.1 total cpu time spent up to now is 196.2 secs total energy = -2342.96480963 Ry Harris-Foulkes estimate = -2343.08853150 Ry estimated scf accuracy < 0.50877915 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 219.7 secs total energy = -2343.07354684 Ry Harris-Foulkes estimate = -2342.97814178 Ry estimated scf accuracy < 0.17078701 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 1.9 total cpu time spent up to now is 241.0 secs total energy = -2343.08225909 Ry Harris-Foulkes estimate = -2343.07610142 Ry estimated scf accuracy < 0.09609773 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 261.0 secs total energy = -2343.09456442 Ry Harris-Foulkes estimate = -2343.08249923 Ry estimated scf accuracy < 0.06251644 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 281.1 secs total energy = -2343.10233236 Ry Harris-Foulkes estimate = -2343.09461715 Ry estimated scf accuracy < 0.04858929 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 301.7 secs total energy = -2343.10714132 Ry Harris-Foulkes estimate = -2343.10235229 Ry estimated scf accuracy < 0.04148392 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 322.5 secs total energy = -2343.09928443 Ry Harris-Foulkes estimate = -2343.10714719 Ry estimated scf accuracy < 0.04403352 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 2.6 total cpu time spent up to now is 346.8 secs total energy = -2343.12260580 Ry Harris-Foulkes estimate = -2343.10159160 Ry estimated scf accuracy < 0.00865783 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 2.2 total cpu time spent up to now is 370.7 secs total energy = -2343.12263081 Ry Harris-Foulkes estimate = -2343.12309439 Ry estimated scf accuracy < 0.00194946 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 393.2 secs total energy = -2343.12310026 Ry Harris-Foulkes estimate = -2343.12269348 Ry estimated scf accuracy < 0.00017169 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.3 total cpu time spent up to now is 417.3 secs total energy = -2343.12301878 Ry Harris-Foulkes estimate = -2343.12312548 Ry estimated scf accuracy < 0.00142005 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.3 total cpu time spent up to now is 438.6 secs total energy = -2343.12299721 Ry Harris-Foulkes estimate = -2343.12302032 Ry estimated scf accuracy < 0.00090181 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.9 total cpu time spent up to now is 461.0 secs total energy = -2343.12282178 Ry Harris-Foulkes estimate = -2343.12300113 Ry estimated scf accuracy < 0.00171367 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 481.7 secs total energy = -2343.12267677 Ry Harris-Foulkes estimate = -2343.12282209 Ry estimated scf accuracy < 0.00192581 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 502.1 secs total energy = -2343.12207251 Ry Harris-Foulkes estimate = -2343.12267722 Ry estimated scf accuracy < 0.00159097 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 531.6 secs total energy = -2343.12265363 Ry Harris-Foulkes estimate = -2343.12242470 Ry estimated scf accuracy < 0.00617026 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.1 total cpu time spent up to now is 555.4 secs total energy = -2343.12257483 Ry Harris-Foulkes estimate = -2343.12267834 Ry estimated scf accuracy < 0.00195733 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 575.9 secs total energy = -2343.12266356 Ry Harris-Foulkes estimate = -2343.12257556 Ry estimated scf accuracy < 0.00160542 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.1 total cpu time spent up to now is 596.6 secs total energy = -2343.12254982 Ry Harris-Foulkes estimate = -2343.12266435 Ry estimated scf accuracy < 0.00203941 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.1 total cpu time spent up to now is 617.1 secs total energy = -2343.12261193 Ry Harris-Foulkes estimate = -2343.12255048 Ry estimated scf accuracy < 0.00164222 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 637.5 secs total energy = -2343.12267681 Ry Harris-Foulkes estimate = -2343.12261212 Ry estimated scf accuracy < 0.00148128 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 658.0 secs total energy = -2343.12268765 Ry Harris-Foulkes estimate = -2343.12267683 Ry estimated scf accuracy < 0.00148706 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 678.7 secs total energy = -2343.12277921 Ry Harris-Foulkes estimate = -2343.12268773 Ry estimated scf accuracy < 0.00136427 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 701.4 secs total energy = -2343.12249247 Ry Harris-Foulkes estimate = -2343.12278378 Ry estimated scf accuracy < 0.00247902 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.3 total cpu time spent up to now is 722.8 secs total energy = -2343.12204859 Ry Harris-Foulkes estimate = -2343.12249409 Ry estimated scf accuracy < 0.00177592 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 3.3 total cpu time spent up to now is 751.9 secs total energy = -2343.12285481 Ry Harris-Foulkes estimate = -2343.12230017 Ry estimated scf accuracy < 0.00426111 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 775.4 secs total energy = -2343.12266814 Ry Harris-Foulkes estimate = -2343.12286238 Ry estimated scf accuracy < 0.00201726 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 796.3 secs total energy = -2343.12244913 Ry Harris-Foulkes estimate = -2343.12266827 Ry estimated scf accuracy < 0.00188449 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.1 total cpu time spent up to now is 820.7 secs total energy = -2343.12296256 Ry Harris-Foulkes estimate = -2343.12248223 Ry estimated scf accuracy < 0.00017878 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.1 total cpu time spent up to now is 845.2 secs total energy = -2343.12305075 Ry Harris-Foulkes estimate = -2343.12299893 Ry estimated scf accuracy < 0.00127844 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 866.2 secs total energy = -2343.12286783 Ry Harris-Foulkes estimate = -2343.12305087 Ry estimated scf accuracy < 0.00115560 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.8 total cpu time spent up to now is 888.5 secs total energy = -2343.12294840 Ry Harris-Foulkes estimate = -2343.12287093 Ry estimated scf accuracy < 0.00060354 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 909.4 secs total energy = -2343.12293485 Ry Harris-Foulkes estimate = -2343.12294846 Ry estimated scf accuracy < 0.00064473 Ry iteration # 39 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 1.6 total cpu time spent up to now is 931.4 secs total energy = -2343.12298705 Ry Harris-Foulkes estimate = -2343.12293723 Ry estimated scf accuracy < 0.00037915 Ry iteration # 40 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 955.0 secs total energy = -2343.12308479 Ry Harris-Foulkes estimate = -2343.12299530 Ry estimated scf accuracy < 0.00027096 Ry iteration # 41 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 978.1 secs total energy = -2343.12311065 Ry Harris-Foulkes estimate = -2343.12309038 Ry estimated scf accuracy < 0.00015015 Ry iteration # 42 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 998.8 secs total energy = -2343.12313692 Ry Harris-Foulkes estimate = -2343.12311093 Ry estimated scf accuracy < 0.00010807 Ry iteration # 43 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1023.2 secs total energy = -2343.12300338 Ry Harris-Foulkes estimate = -2343.12314923 Ry estimated scf accuracy < 0.00094305 Ry iteration # 44 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1044.5 secs total energy = -2343.12289734 Ry Harris-Foulkes estimate = -2343.12300367 Ry estimated scf accuracy < 0.00079838 Ry iteration # 45 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1068.1 secs total energy = -2343.12303696 Ry Harris-Foulkes estimate = -2343.12290377 Ry estimated scf accuracy < 0.00013724 Ry iteration # 46 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1092.1 secs total energy = -2343.12315328 Ry Harris-Foulkes estimate = -2343.12304347 Ry estimated scf accuracy < 0.00002261 Ry iteration # 47 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1115.4 secs total energy = -2343.12315524 Ry Harris-Foulkes estimate = -2343.12315418 Ry estimated scf accuracy < 0.00000474 Ry iteration # 48 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1136.3 secs total energy = -2343.12315341 Ry Harris-Foulkes estimate = -2343.12315526 Ry estimated scf accuracy < 0.00000370 Ry iteration # 49 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.3 total cpu time spent up to now is 1161.3 secs total energy = -2343.12314933 Ry Harris-Foulkes estimate = -2343.12315517 Ry estimated scf accuracy < 0.00004564 Ry iteration # 50 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.3 total cpu time spent up to now is 1186.2 secs total energy = -2343.12315684 Ry Harris-Foulkes estimate = -2343.12315073 Ry estimated scf accuracy < 0.00000142 Ry iteration # 51 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1210.0 secs total energy = -2343.12315670 Ry Harris-Foulkes estimate = -2343.12315695 Ry estimated scf accuracy < 0.00000124 Ry iteration # 52 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-10, avg # of iterations = 1.2 total cpu time spent up to now is 1230.9 secs total energy = -2343.12315690 Ry Harris-Foulkes estimate = -2343.12315671 Ry estimated scf accuracy < 0.00000023 Ry iteration # 53 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.6 total cpu time spent up to now is 1252.5 secs total energy = -2343.12315681 Ry Harris-Foulkes estimate = -2343.12315690 Ry estimated scf accuracy < 0.00000066 Ry iteration # 54 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.4 total cpu time spent up to now is 1273.9 secs total energy = -2343.12315688 Ry Harris-Foulkes estimate = -2343.12315682 Ry estimated scf accuracy < 0.00000026 Ry iteration # 55 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1294.6 secs total energy = -2343.12315691 Ry Harris-Foulkes estimate = -2343.12315688 Ry estimated scf accuracy < 0.00000013 Ry iteration # 56 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1319.0 secs total energy = -2343.12315700 Ry Harris-Foulkes estimate = -2343.12315692 Ry estimated scf accuracy < 0.00000007 Ry iteration # 57 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1342.9 secs total energy = -2343.12315700 Ry Harris-Foulkes estimate = -2343.12315700 Ry estimated scf accuracy < 0.00000004 Ry iteration # 58 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 1.1 total cpu time spent up to now is 1364.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10245 PWs) bands (ev): -58.0936 -58.0936 -58.0935 -58.0935 -58.0935 -58.0935 -58.0935 -58.0935 -29.4409 -29.4409 -29.4408 -29.4408 -29.4406 -29.4406 -29.4394 -29.4394 -19.8971 -19.8971 -19.8969 -19.8969 -19.8951 -19.8951 -19.8889 -19.8889 -19.4105 -19.4105 -19.4104 -19.4104 -19.4098 -19.4098 -19.4070 -19.4070 0.1838 0.1838 0.2165 0.2165 0.2288 0.2288 0.2438 0.2438 0.2460 0.2460 0.2582 0.2582 0.2648 0.2648 0.2697 0.2697 0.2711 0.2711 0.2733 0.2733 0.2869 0.2869 0.3067 0.3067 0.3179 0.3179 0.3310 0.3310 0.3394 0.3394 0.3644 0.3644 0.3703 0.3703 0.3712 0.3712 0.3889 0.3889 0.3890 0.3890 0.7544 0.7544 0.7605 0.7605 0.7691 0.7691 0.7747 0.7747 0.7773 0.7773 0.7842 0.7842 0.7854 0.7854 0.7861 0.7861 0.7903 0.7903 0.7940 0.7940 0.8001 0.8001 0.8015 0.8015 0.8040 0.8040 0.8158 0.8158 0.8166 0.8166 0.8197 0.8197 0.8331 0.8331 0.8363 0.8363 0.8427 0.8427 0.8500 0.8500 0.9236 0.9236 0.9284 0.9284 0.9351 0.9351 0.9384 0.9384 0.9495 0.9495 0.9517 0.9517 0.9597 0.9597 0.9772 0.9772 0.9958 0.9958 1.0333 1.0333 3.5904 3.5904 5.5212 5.5212 5.5759 5.5759 5.6070 5.6070 5.9981 5.9981 7.3556 7.3556 7.3756 7.3756 7.5172 7.5172 8.1188 8.1188 9.5440 9.5440 10.5039 10.5039 10.5140 10.5140 10.6949 10.6949 11.5592 11.5592 11.7586 11.7586 11.7818 11.7818 12.8497 12.8497 12.8638 12.8638 12.9676 12.9676 13.0734 13.0734 13.1133 13.1133 13.2694 13.2694 13.4726 13.4726 13.5487 13.5487 15.3494 15.3494 15.8284 15.8284 16.0318 16.0318 16.3388 16.3388 17.4845 17.4845 17.4921 17.4921 17.5155 17.5155 17.8016 17.8016 17.8718 17.8718 17.8783 17.8783 17.9046 17.9046 17.9871 17.9871 18.3280 18.3280 18.8137 18.8137 18.9790 18.9790 19.2038 19.2038 19.6129 19.6129 20.3295 20.3295 20.3861 20.3861 21.6422 21.6422 21.7987 21.7987 22.2932 22.4901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4887 0.4887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3360 ( 10232 PWs) bands (ev): -58.0858 -58.0858 -58.0857 -58.0857 -58.0857 -58.0857 -58.0857 -58.0857 -29.4571 -29.4571 -29.4570 -29.4570 -29.4568 -29.4568 -29.4559 -29.4559 -19.8805 -19.8805 -19.8803 -19.8803 -19.8787 -19.8787 -19.8730 -19.8730 -19.4988 -19.4988 -19.4988 -19.4988 -19.4981 -19.4981 -19.4961 -19.4961 0.2094 0.2094 0.2349 0.2349 0.2508 0.2508 0.2512 0.2512 0.2693 0.2693 0.2833 0.2833 0.2852 0.2852 0.2883 0.2883 0.2903 0.2903 0.2946 0.2946 0.3061 0.3061 0.3281 0.3281 0.3374 0.3374 0.3376 0.3376 0.3468 0.3468 0.3652 0.3652 0.3700 0.3700 0.3757 0.3757 0.3841 0.3841 0.3895 0.3895 0.7564 0.7564 0.7577 0.7577 0.7640 0.7640 0.7647 0.7647 0.7741 0.7741 0.7778 0.7778 0.7810 0.7810 0.7811 0.7811 0.7851 0.7851 0.7903 0.7903 0.7972 0.7972 0.7986 0.7986 0.8068 0.8068 0.8115 0.8115 0.8191 0.8191 0.8232 0.8232 0.8268 0.8268 0.8335 0.8335 0.8477 0.8477 0.8507 0.8507 0.9039 0.9039 0.9103 0.9103 0.9188 0.9188 0.9192 0.9192 0.9305 0.9305 0.9328 0.9328 0.9427 0.9427 0.9617 0.9617 0.9840 0.9840 1.0306 1.0306 3.8327 3.8327 5.7112 5.7112 5.8222 5.8222 5.8525 5.8525 6.1687 6.1687 7.5209 7.5209 7.5549 7.5549 7.6787 7.6787 8.3991 8.3991 9.7172 9.7172 10.7989 10.7989 10.8166 10.8166 10.9276 10.9276 12.0014 12.0014 12.0393 12.0393 12.0499 12.0499 12.8745 12.8745 12.8988 12.8988 12.9096 12.9096 13.1521 13.1521 13.1821 13.1821 13.4048 13.4048 13.5452 13.5452 13.6302 13.6302 15.3987 15.3987 15.8391 15.8391 16.1423 16.1423 16.4141 16.4141 16.8646 16.8646 16.9494 16.9494 17.0547 17.0547 17.2153 17.2153 17.4631 17.4631 17.7930 17.7930 17.8206 17.8206 17.9336 17.9336 18.3337 18.3337 18.9725 18.9725 19.0747 19.0747 19.2451 19.2451 19.5036 19.5036 20.5999 20.5999 20.6868 20.6868 21.8059 21.8059 21.9898 21.9898 22.3528 22.3528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3038 0.3038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6720 ( 10336 PWs) bands (ev): -58.0654 -58.0654 -58.0653 -58.0653 -58.0653 -58.0653 -58.0653 -58.0653 -29.5009 -29.5009 -29.5009 -29.5009 -29.5006 -29.5006 -29.5001 -29.5001 -19.8370 -19.8370 -19.8368 -19.8368 -19.8357 -19.8357 -19.8315 -19.8315 -19.7212 -19.7212 -19.7209 -19.7209 -19.7203 -19.7203 -19.7197 -19.7197 0.2561 0.2561 0.2576 0.2576 0.2680 0.2680 0.2891 0.2891 0.3112 0.3112 0.3150 0.3150 0.3153 0.3153 0.3291 0.3291 0.3345 0.3345 0.3362 0.3362 0.3453 0.3453 0.3541 0.3541 0.3554 0.3554 0.3628 0.3628 0.3664 0.3664 0.3689 0.3689 0.3692 0.3692 0.3779 0.3779 0.3834 0.3834 0.3866 0.3866 0.7468 0.7468 0.7513 0.7513 0.7540 0.7540 0.7596 0.7596 0.7638 0.7638 0.7689 0.7689 0.7708 0.7708 0.7779 0.7779 0.7804 0.7804 0.7872 0.7872 0.8084 0.8084 0.8127 0.8127 0.8137 0.8137 0.8169 0.8169 0.8245 0.8245 0.8294 0.8294 0.8357 0.8357 0.8375 0.8375 0.8446 0.8446 0.8690 0.8690 0.8720 0.8720 0.8723 0.8723 0.8797 0.8797 0.8858 0.8858 0.8912 0.8912 0.8961 0.8961 0.9115 0.9115 0.9291 0.9291 0.9567 0.9567 1.0272 1.0272 4.5459 4.5459 6.2563 6.2563 6.5130 6.5130 6.5389 6.5389 6.6830 6.6830 8.0089 8.0089 8.0760 8.0760 8.1537 8.1537 9.1575 9.1575 10.2336 10.2336 11.5010 11.5010 11.5468 11.5468 11.6018 11.6018 12.4198 12.4198 12.4746 12.4746 12.6526 12.6526 12.7151 12.7151 12.8520 12.8520 12.8600 12.8600 13.3188 13.3188 13.7185 13.7185 14.0366 14.0366 14.0789 14.0789 14.1904 14.1904 15.2832 15.2832 15.5860 15.5860 15.6438 15.6438 15.7715 15.7715 15.9632 15.9632 16.5670 16.5670 16.7016 16.7016 16.8660 16.8660 17.0353 17.0353 17.8736 17.8736 18.0094 18.0094 18.0916 18.0916 18.3323 18.3323 18.5524 18.5524 18.9689 18.9689 19.1052 19.1052 19.3424 19.3424 20.9081 20.9081 21.0797 21.0797 21.1289 21.1289 21.1627 21.1627 21.6819 21.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0079 ( 10328 PWs) bands (ev): -58.0401 -58.0401 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -29.5574 -29.5574 -29.5574 -29.5574 -29.5572 -29.5572 -29.5571 -29.5571 -19.9799 -19.9799 -19.9793 -19.9793 -19.9790 -19.9790 -19.9786 -19.9786 -19.7822 -19.7822 -19.7817 -19.7817 -19.7817 -19.7817 -19.7790 -19.7790 0.2690 0.2690 0.2836 0.2836 0.2842 0.2842 0.3064 0.3064 0.3178 0.3178 0.3223 0.3223 0.3347 0.3347 0.3353 0.3353 0.3364 0.3364 0.3476 0.3476 0.3496 0.3496 0.3533 0.3533 0.3569 0.3569 0.3610 0.3610 0.3630 0.3630 0.3678 0.3678 0.3697 0.3697 0.3766 0.3766 0.3792 0.3792 0.3847 0.3847 0.7041 0.7041 0.7290 0.7290 0.7363 0.7363 0.7564 0.7564 0.7612 0.7612 0.7657 0.7657 0.7659 0.7659 0.7804 0.7804 0.7839 0.7839 0.7855 0.7855 0.7959 0.7959 0.8108 0.8108 0.8156 0.8156 0.8229 0.8229 0.8238 0.8238 0.8260 0.8260 0.8308 0.8308 0.8353 0.8353 0.8719 0.8719 0.8809 0.8809 0.8839 0.8839 0.8898 0.8898 0.9021 0.9021 0.9188 0.9188 0.9242 0.9242 0.9283 0.9283 0.9347 0.9347 0.9391 0.9391 0.9474 0.9474 1.0280 1.0280 5.7014 5.7014 7.0865 7.0865 7.4532 7.4532 7.5517 7.5517 7.6252 7.6252 8.7937 8.7937 8.8574 8.8574 8.9302 8.9302 10.2165 10.2165 11.0108 11.0108 11.5782 11.5782 11.7524 11.7524 11.8815 11.8815 12.5044 12.5044 12.5712 12.5712 12.8649 12.8649 12.9201 12.9201 13.3261 13.3261 13.4357 13.4357 13.4979 13.4979 13.5567 13.5567 13.9416 13.9416 14.3578 14.3578 14.4582 14.4582 14.9846 14.9846 15.4715 15.4715 15.4771 15.4771 15.6634 15.6634 15.6990 15.6990 16.5577 16.5577 16.8650 16.8650 17.0744 17.0744 17.1335 17.1335 17.6892 17.6892 18.0316 18.0316 18.1345 18.1345 18.2717 18.2717 18.6713 18.6713 18.7906 18.7906 18.8530 18.8530 19.2837 19.2837 19.4968 19.4968 19.9955 19.9955 20.2837 20.2837 20.3122 20.3122 20.4580 20.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3439 ( 10336 PWs) bands (ev): -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -29.6052 -29.6052 -29.6051 -29.6051 -29.6050 -29.6050 -29.6049 -29.6049 -20.1771 -20.1771 -20.1754 -20.1754 -20.1750 -20.1750 -20.1749 -20.1749 -19.7379 -19.7379 -19.7378 -19.7378 -19.7370 -19.7370 -19.7364 -19.7364 0.2750 0.2750 0.2865 0.2865 0.2889 0.2889 0.2927 0.2927 0.2997 0.2997 0.3098 0.3098 0.3099 0.3099 0.3199 0.3199 0.3234 0.3234 0.3306 0.3306 0.3371 0.3371 0.3386 0.3386 0.3460 0.3460 0.3462 0.3462 0.3477 0.3477 0.3544 0.3544 0.3603 0.3603 0.3653 0.3653 0.3676 0.3676 0.3948 0.3948 0.6684 0.6684 0.6895 0.6895 0.7037 0.7037 0.7388 0.7388 0.7444 0.7444 0.7457 0.7457 0.7616 0.7616 0.7712 0.7712 0.7724 0.7724 0.7755 0.7755 0.7839 0.7839 0.7892 0.7892 0.7978 0.7978 0.8148 0.8148 0.8245 0.8245 0.8315 0.8315 0.8368 0.8368 0.8579 0.8579 0.8852 0.8852 0.8948 0.8948 0.9242 0.9242 0.9319 0.9319 0.9484 0.9484 0.9658 0.9658 0.9915 0.9915 0.9986 0.9986 1.0073 1.0073 1.0256 1.0256 1.0333 1.0333 1.0388 1.0388 7.2655 7.2655 8.0369 8.0369 8.4245 8.4245 8.7130 8.7130 8.7845 8.7845 9.7692 9.7692 9.8617 9.8617 9.9137 9.9137 11.1105 11.1105 11.1517 11.1517 11.2468 11.2468 11.3322 11.3322 11.4822 11.4822 12.4082 12.4082 12.4615 12.4615 12.6803 12.6803 12.8977 12.8977 12.9752 12.9752 13.0699 13.0699 13.2515 13.2515 13.3910 13.3910 13.4824 13.4824 14.3010 14.3010 14.4056 14.4056 14.7935 14.7935 15.4900 15.4900 15.6527 15.6527 15.7180 15.7180 15.8688 15.8688 15.9392 15.9392 16.6504 16.6504 16.8185 16.8185 17.1314 17.1314 17.3750 17.3750 17.8661 17.8661 17.8870 17.8870 17.9700 17.9700 18.4231 18.4231 19.0036 19.0036 19.0976 19.0976 19.4427 19.4427 19.6077 19.6077 19.6925 19.6925 20.2392 20.2392 20.3199 20.3199 20.5197 20.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0469 0.0469 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.6799 ( 10372 PWs) bands (ev): -58.0116 -58.0116 -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -29.6241 -29.6241 -29.6238 -29.6238 -29.6237 -29.6237 -29.6237 -29.6237 -20.2497 -20.2497 -20.2475 -20.2475 -20.2472 -20.2472 -20.2472 -20.2472 -19.7209 -19.7209 -19.7208 -19.7208 -19.7200 -19.7200 -19.7199 -19.7199 0.2664 0.2664 0.2787 0.2787 0.2793 0.2793 0.2914 0.2914 0.2954 0.2954 0.2970 0.2970 0.3095 0.3095 0.3099 0.3099 0.3143 0.3143 0.3181 0.3181 0.3296 0.3296 0.3314 0.3314 0.3429 0.3429 0.3431 0.3431 0.3432 0.3432 0.3447 0.3447 0.3537 0.3537 0.3605 0.3605 0.3611 0.3611 0.3963 0.3963 0.6553 0.6553 0.6738 0.6738 0.6898 0.6898 0.7291 0.7291 0.7315 0.7315 0.7367 0.7367 0.7501 0.7501 0.7627 0.7627 0.7628 0.7628 0.7734 0.7734 0.7784 0.7784 0.7843 0.7843 0.7975 0.7975 0.8176 0.8176 0.8297 0.8297 0.8349 0.8349 0.8420 0.8420 0.8694 0.8694 0.8878 0.8878 0.8982 0.8982 0.9404 0.9404 0.9455 0.9455 0.9778 0.9778 0.9940 0.9940 1.0219 1.0219 1.0286 1.0286 1.0326 1.0326 1.0468 1.0468 1.0680 1.0680 1.0801 1.0801 8.5617 8.5617 8.9361 8.9361 8.9804 8.9804 9.2890 9.2890 9.3345 9.3345 9.5351 9.5351 10.2128 10.2128 10.8503 10.8503 10.9408 10.9408 10.9500 10.9500 11.4024 11.4024 11.4378 11.4378 11.4538 11.4538 11.4948 11.4948 11.7248 11.7248 12.1796 12.1796 12.6997 12.6997 12.7320 12.7320 13.1044 13.1044 13.1183 13.1183 13.1484 13.1484 13.4199 13.4199 14.0092 14.0092 15.1146 15.1146 15.4445 15.4445 15.4838 15.4838 15.5835 15.5835 15.8101 15.8101 15.8337 15.8337 15.9482 15.9482 16.0424 16.0424 16.1746 16.1746 16.2875 16.2875 17.1318 17.1318 17.4290 17.4290 17.4791 17.4791 17.5859 17.5859 18.1656 18.1656 19.1913 19.1913 19.2820 19.2820 19.8870 19.8870 20.2562 20.2562 20.2726 20.2726 20.6614 20.6614 20.8023 20.8023 20.8068 20.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7868 0.7868 0.3939 0.3939 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 10238 PWs) bands (ev): -58.0936 -58.0936 -58.0936 -58.0936 -58.0935 -58.0935 -58.0935 -58.0935 -29.4409 -29.4409 -29.4408 -29.4408 -29.4403 -29.4403 -29.4397 -29.4397 -19.8974 -19.8974 -19.8967 -19.8967 -19.8935 -19.8935 -19.8904 -19.8904 -19.4107 -19.4107 -19.4103 -19.4103 -19.4091 -19.4091 -19.4077 -19.4077 0.1929 0.1929 0.2110 0.2110 0.2269 0.2269 0.2310 0.2310 0.2551 0.2551 0.2584 0.2584 0.2631 0.2631 0.2684 0.2684 0.2834 0.2834 0.2908 0.2908 0.2984 0.2984 0.3017 0.3017 0.3147 0.3147 0.3275 0.3275 0.3337 0.3337 0.3438 0.3438 0.3687 0.3687 0.3747 0.3747 0.3838 0.3838 0.3865 0.3865 0.7550 0.7550 0.7606 0.7606 0.7680 0.7680 0.7718 0.7718 0.7763 0.7763 0.7821 0.7821 0.7869 0.7869 0.7883 0.7883 0.7912 0.7912 0.7945 0.7945 0.8020 0.8020 0.8092 0.8092 0.8110 0.8110 0.8138 0.8138 0.8152 0.8152 0.8209 0.8209 0.8337 0.8337 0.8363 0.8363 0.8406 0.8406 0.8429 0.8429 0.9233 0.9233 0.9281 0.9281 0.9388 0.9388 0.9454 0.9454 0.9557 0.9557 0.9590 0.9590 0.9660 0.9660 0.9804 0.9804 0.9907 0.9907 1.0093 1.0093 3.8260 3.8260 4.5201 4.5201 5.8383 5.8383 5.9551 5.9551 6.4873 6.4873 6.5913 6.5913 7.1544 7.1544 8.4190 8.4190 8.8480 8.8480 9.1113 9.1113 9.9761 9.9761 10.2168 10.2168 10.7786 10.7786 11.2699 11.2699 11.9723 11.9723 11.9965 11.9965 12.7436 12.7436 12.8510 12.8510 12.8706 12.8706 12.9378 12.9378 13.0444 13.0444 13.1127 13.1127 13.7177 13.7177 13.7658 13.7658 15.1457 15.1457 15.2561 15.2561 16.5774 16.5774 17.1167 17.1167 17.4696 17.4696 17.4861 17.4861 17.6066 17.6066 17.7485 17.7485 17.8702 17.8702 17.9046 17.9046 17.9877 17.9877 18.0165 18.0165 18.4609 18.4609 18.7394 18.7394 18.9162 18.9162 19.6147 19.6147 19.8264 19.8264 20.1106 20.1106 20.2937 20.2937 21.0955 21.0955 21.3678 21.3678 22.1082 22.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3360 ( 10261 PWs) bands (ev): -58.0858 -58.0858 -58.0858 -58.0858 -58.0857 -58.0857 -58.0857 -58.0857 -29.4572 -29.4572 -29.4570 -29.4570 -29.4566 -29.4566 -29.4561 -29.4561 -19.8808 -19.8808 -19.8801 -19.8801 -19.8773 -19.8773 -19.8744 -19.8744 -19.4990 -19.4990 -19.4986 -19.4986 -19.4976 -19.4976 -19.4966 -19.4966 0.2187 0.2187 0.2343 0.2343 0.2450 0.2450 0.2476 0.2476 0.2712 0.2712 0.2768 0.2768 0.2879 0.2879 0.2927 0.2927 0.3017 0.3017 0.3074 0.3074 0.3118 0.3118 0.3218 0.3218 0.3310 0.3310 0.3370 0.3370 0.3416 0.3416 0.3510 0.3510 0.3691 0.3691 0.3749 0.3749 0.3821 0.3821 0.3872 0.3872 0.7546 0.7546 0.7561 0.7561 0.7605 0.7605 0.7677 0.7677 0.7728 0.7728 0.7797 0.7797 0.7819 0.7819 0.7830 0.7830 0.7874 0.7874 0.7946 0.7946 0.7988 0.7988 0.8035 0.8035 0.8080 0.8080 0.8113 0.8113 0.8153 0.8153 0.8215 0.8215 0.8248 0.8248 0.8320 0.8320 0.8451 0.8451 0.8469 0.8469 0.9022 0.9022 0.9095 0.9095 0.9195 0.9195 0.9265 0.9265 0.9379 0.9379 0.9486 0.9486 0.9506 0.9506 0.9650 0.9650 0.9776 0.9776 1.0057 1.0057 4.0671 4.0671 4.7544 4.7544 6.0709 6.0709 6.1461 6.1461 6.6626 6.6626 6.7976 6.7976 7.3559 7.3559 8.5639 8.5639 9.0520 9.0520 9.3060 9.3060 10.2236 10.2236 10.4985 10.4985 11.1014 11.1014 11.6441 11.6441 12.1395 12.1395 12.1644 12.1644 12.8575 12.8575 12.9479 12.9479 13.0564 13.0564 13.1169 13.1169 13.1673 13.1673 13.2290 13.2290 13.7188 13.7188 13.7779 13.7779 15.2161 15.2161 15.3338 15.3338 16.5601 16.5601 16.6907 16.6907 16.8617 16.8617 16.9329 16.9329 17.2799 17.2799 17.3410 17.3410 17.3777 17.3777 17.6537 17.6537 17.8301 17.8301 18.1156 18.1156 18.6534 18.6534 18.8208 18.8208 19.0030 19.0030 19.8696 19.8696 19.9385 19.9385 20.2408 20.2408 20.4574 20.4574 21.4395 21.4395 21.6159 21.6159 22.2568 22.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6720 ( 10294 PWs) bands (ev): -58.0654 -58.0654 -58.0654 -58.0654 -58.0653 -58.0653 -58.0653 -58.0653 -29.5009 -29.5009 -29.5008 -29.5008 -29.5005 -29.5005 -29.5002 -29.5002 -19.8372 -19.8372 -19.8367 -19.8367 -19.8346 -19.8346 -19.8325 -19.8325 -19.7212 -19.7212 -19.7208 -19.7208 -19.7202 -19.7202 -19.7198 -19.7198 0.2612 0.2612 0.2650 0.2650 0.2725 0.2725 0.2814 0.2814 0.3014 0.3014 0.3131 0.3131 0.3229 0.3229 0.3312 0.3312 0.3346 0.3346 0.3396 0.3396 0.3461 0.3461 0.3499 0.3499 0.3530 0.3530 0.3585 0.3585 0.3657 0.3657 0.3686 0.3686 0.3706 0.3706 0.3755 0.3755 0.3822 0.3822 0.3850 0.3850 0.7443 0.7443 0.7494 0.7494 0.7547 0.7547 0.7585 0.7585 0.7664 0.7664 0.7678 0.7678 0.7746 0.7746 0.7803 0.7803 0.7885 0.7885 0.7928 0.7928 0.7994 0.7994 0.8078 0.8078 0.8107 0.8107 0.8178 0.8178 0.8204 0.8204 0.8244 0.8244 0.8293 0.8293 0.8422 0.8422 0.8503 0.8503 0.8562 0.8562 0.8700 0.8700 0.8749 0.8749 0.8795 0.8795 0.8858 0.8858 0.8994 0.8994 0.9138 0.9138 0.9311 0.9311 0.9410 0.9410 0.9481 0.9481 1.0011 1.0011 4.7732 4.7732 5.4313 5.4313 6.6350 6.6350 6.7571 6.7571 7.2011 7.2011 7.3744 7.3744 7.9528 7.9528 8.9856 8.9856 9.6236 9.6236 9.8241 9.8241 10.9059 10.9059 11.2286 11.2286 11.7508 11.7508 12.1582 12.1582 12.2423 12.2423 12.5071 12.5071 13.0422 13.0422 13.1944 13.1944 13.2910 13.2910 13.5755 13.5755 13.7178 13.7178 13.8494 13.8494 13.9448 13.9448 14.1293 14.1293 15.1906 15.1906 15.4867 15.4867 15.6981 15.6981 15.7826 15.7826 15.9125 15.9125 16.5672 16.5672 16.7065 16.7065 16.8778 16.8778 17.2267 17.2267 17.5392 17.5392 17.8878 17.8878 18.2883 18.2883 18.6172 18.6172 18.9878 18.9878 19.0847 19.0847 19.3092 19.3092 20.0265 20.0265 20.1301 20.1301 20.3989 20.3989 20.4946 20.4946 21.5495 21.5495 21.6496 21.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9653 0.9653 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 1.0079 ( 10326 PWs) bands (ev): -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -29.5574 -29.5574 -29.5573 -29.5573 -29.5571 -29.5571 -29.5571 -29.5571 -19.9798 -19.9798 -19.9794 -19.9794 -19.9790 -19.9790 -19.9786 -19.9786 -19.7823 -19.7823 -19.7819 -19.7819 -19.7808 -19.7808 -19.7796 -19.7796 0.2732 0.2732 0.2839 0.2839 0.2926 0.2926 0.3015 0.3015 0.3166 0.3166 0.3247 0.3247 0.3285 0.3285 0.3355 0.3355 0.3376 0.3376 0.3405 0.3405 0.3473 0.3473 0.3496 0.3496 0.3550 0.3550 0.3619 0.3619 0.3664 0.3664 0.3701 0.3701 0.3721 0.3721 0.3777 0.3777 0.3805 0.3805 0.3821 0.3821 0.7097 0.7097 0.7248 0.7248 0.7371 0.7371 0.7482 0.7482 0.7554 0.7554 0.7602 0.7602 0.7672 0.7672 0.7722 0.7722 0.7875 0.7875 0.7945 0.7945 0.7982 0.7982 0.8078 0.8078 0.8146 0.8146 0.8201 0.8201 0.8268 0.8268 0.8303 0.8303 0.8418 0.8418 0.8472 0.8472 0.8626 0.8626 0.8701 0.8701 0.8864 0.8864 0.8953 0.8953 0.9088 0.9088 0.9124 0.9124 0.9221 0.9221 0.9317 0.9317 0.9404 0.9404 0.9478 0.9478 0.9556 0.9556 1.0028 1.0028 5.9090 5.9090 6.4938 6.4938 7.4252 7.4252 7.6549 7.6549 8.1484 8.1484 8.2312 8.2312 8.9013 8.9013 9.6114 9.6114 10.4288 10.4288 10.5113 10.5113 11.5221 11.5221 11.6079 11.6079 11.9744 11.9744 12.0270 12.0270 12.3801 12.3801 12.9239 12.9239 13.1354 13.1354 13.2105 13.2105 13.6116 13.6116 13.6622 13.6622 13.8651 13.8651 13.9847 13.9847 14.3735 14.3735 14.5536 14.5536 14.8097 14.8097 15.0821 15.0821 15.5241 15.5241 15.8924 15.8924 15.9931 15.9931 16.5639 16.5639 16.8582 16.8582 17.0047 17.0047 17.3156 17.3156 17.6014 17.6014 17.8283 17.8283 18.0130 18.0130 18.1863 18.1863 18.6039 18.6039 18.8349 18.8349 18.9201 18.9201 19.2698 19.2698 19.4108 19.4108 19.7562 19.7562 19.9333 19.9333 20.2654 20.2654 20.4621 20.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 1.3439 ( 10348 PWs) bands (ev): -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -29.6052 -29.6052 -29.6051 -29.6051 -29.6050 -29.6050 -29.6049 -29.6049 -20.1767 -20.1767 -20.1759 -20.1759 -20.1751 -20.1751 -20.1748 -20.1748 -19.7378 -19.7378 -19.7377 -19.7377 -19.7370 -19.7370 -19.7366 -19.7366 0.2779 0.2779 0.2855 0.2855 0.2921 0.2921 0.2961 0.2961 0.3019 0.3019 0.3070 0.3070 0.3108 0.3108 0.3161 0.3161 0.3256 0.3256 0.3303 0.3303 0.3316 0.3316 0.3394 0.3394 0.3412 0.3412 0.3465 0.3465 0.3484 0.3484 0.3528 0.3528 0.3562 0.3562 0.3651 0.3651 0.3789 0.3789 0.3910 0.3910 0.6733 0.6733 0.6859 0.6859 0.7050 0.7050 0.7256 0.7256 0.7361 0.7361 0.7410 0.7410 0.7609 0.7609 0.7645 0.7645 0.7733 0.7733 0.7824 0.7824 0.7892 0.7892 0.7981 0.7981 0.8021 0.8021 0.8079 0.8079 0.8267 0.8267 0.8329 0.8329 0.8520 0.8520 0.8711 0.8711 0.8861 0.8861 0.8973 0.8973 0.9109 0.9109 0.9276 0.9276 0.9580 0.9580 0.9661 0.9661 0.9791 0.9791 0.9930 0.9930 1.0136 1.0136 1.0231 1.0231 1.0313 1.0313 1.0369 1.0369 7.4247 7.4247 7.8225 7.8225 8.3253 8.3253 8.5715 8.5715 9.1509 9.1509 9.4944 9.4944 10.0343 10.0343 10.2091 10.2091 10.8350 10.8350 10.9411 10.9411 11.2335 11.2335 11.3947 11.3947 11.8767 11.8767 12.3129 12.3129 12.3595 12.3595 12.6746 12.6746 12.8080 12.8080 12.8646 12.8646 13.0132 13.0132 13.1569 13.1569 13.3537 13.3537 13.5504 13.5504 14.1861 14.1861 14.4834 14.4834 15.0719 15.0719 15.2203 15.2203 15.6880 15.6880 15.8448 15.8448 16.0166 16.0166 16.4496 16.4496 16.7479 16.7479 16.9530 16.9530 17.2321 17.2321 17.6278 17.6278 17.8000 17.8000 17.9232 17.9232 18.0909 18.0909 18.2675 18.2675 18.4765 18.4765 18.6244 18.6244 18.9979 18.9979 19.5017 19.5017 19.6762 19.6762 19.8342 19.8342 19.9748 19.9748 20.4653 20.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2236 0.2236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.6799 ( 10368 PWs) bands (ev): -58.0116 -58.0116 -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -29.6240 -29.6240 -29.6238 -29.6238 -29.6237 -29.6237 -29.6237 -29.6237 -20.2492 -20.2492 -20.2482 -20.2482 -20.2472 -20.2472 -20.2470 -20.2470 -19.7208 -19.7208 -19.7207 -19.7207 -19.7201 -19.7201 -19.7200 -19.7200 0.2698 0.2698 0.2764 0.2764 0.2838 0.2838 0.2906 0.2906 0.2942 0.2942 0.2997 0.2997 0.3067 0.3067 0.3094 0.3094 0.3169 0.3169 0.3226 0.3226 0.3280 0.3280 0.3292 0.3292 0.3356 0.3356 0.3420 0.3420 0.3436 0.3436 0.3465 0.3465 0.3528 0.3528 0.3557 0.3557 0.3739 0.3739 0.3908 0.3908 0.6598 0.6598 0.6712 0.6712 0.6909 0.6909 0.7129 0.7129 0.7259 0.7259 0.7301 0.7301 0.7528 0.7528 0.7582 0.7582 0.7634 0.7634 0.7770 0.7770 0.7872 0.7872 0.7952 0.7952 0.7987 0.7987 0.8109 0.8109 0.8274 0.8274 0.8356 0.8356 0.8635 0.8635 0.8821 0.8821 0.8876 0.8876 0.9027 0.9027 0.9213 0.9213 0.9479 0.9479 0.9795 0.9795 0.9893 0.9893 1.0052 1.0052 1.0237 1.0237 1.0308 1.0308 1.0607 1.0607 1.0696 1.0696 1.0772 1.0772 8.6650 8.6650 8.8621 8.8621 8.9038 8.9038 9.0466 9.0466 9.6721 9.6721 9.8055 9.8055 10.3354 10.3354 10.5295 10.5295 10.5901 10.5901 10.8506 10.8506 11.1654 11.1654 11.3895 11.3895 11.6282 11.6282 11.8413 11.8413 11.9636 11.9636 12.3804 12.3804 12.5369 12.5369 12.6480 12.6480 12.7347 12.7347 13.0273 13.0273 13.2413 13.2413 13.4314 13.4314 14.2661 14.2661 14.6094 14.6094 15.2511 15.2511 15.4290 15.4290 15.5720 15.5720 15.7137 15.7137 15.8068 15.8068 16.1244 16.1244 16.3586 16.3586 17.0550 17.0550 17.1224 17.1224 17.2373 17.2373 17.2790 17.2790 17.4605 17.4605 17.6032 17.6032 18.5051 18.5051 18.6424 18.6424 19.1310 19.1310 19.5030 19.5030 19.6616 19.6616 19.7592 19.7592 20.3442 20.3442 20.4000 20.4000 20.5469 20.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8242 0.8242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 10246 PWs) bands (ev): -58.0936 -58.0936 -58.0936 -58.0936 -58.0935 -58.0935 -58.0935 -58.0935 -29.4408 -29.4408 -29.4407 -29.4407 -29.4403 -29.4403 -29.4399 -29.4399 -19.8969 -19.8969 -19.8961 -19.8961 -19.8935 -19.8935 -19.8916 -19.8916 -19.4105 -19.4105 -19.4101 -19.4101 -19.4090 -19.4090 -19.4082 -19.4082 0.1984 0.1984 0.2087 0.2087 0.2264 0.2264 0.2364 0.2364 0.2446 0.2446 0.2545 0.2545 0.2686 0.2686 0.2799 0.2799 0.2833 0.2833 0.2966 0.2966 0.3010 0.3010 0.3114 0.3114 0.3170 0.3170 0.3246 0.3246 0.3301 0.3301 0.3438 0.3438 0.3564 0.3564 0.3685 0.3685 0.3740 0.3740 0.3802 0.3802 0.7575 0.7575 0.7621 0.7621 0.7707 0.7707 0.7740 0.7740 0.7750 0.7750 0.7821 0.7821 0.7835 0.7835 0.7846 0.7846 0.7980 0.7980 0.7990 0.7990 0.8024 0.8024 0.8084 0.8084 0.8129 0.8129 0.8144 0.8144 0.8185 0.8185 0.8204 0.8204 0.8315 0.8315 0.8361 0.8361 0.8400 0.8400 0.8412 0.8412 0.9269 0.9269 0.9390 0.9390 0.9449 0.9449 0.9475 0.9475 0.9514 0.9514 0.9632 0.9632 0.9712 0.9712 0.9770 0.9770 0.9849 0.9849 0.9895 0.9895 4.0568 4.0568 4.6224 4.6224 4.9260 4.9260 5.4768 5.4768 7.2132 7.2132 7.3334 7.3334 7.7750 7.7750 8.0729 8.0729 8.5854 8.5854 8.9598 8.9598 9.8261 9.8261 9.9662 9.9662 10.4940 10.4940 11.1804 11.1804 12.1212 12.1212 12.4142 12.4142 12.7539 12.7539 12.8360 12.8360 12.8554 12.8554 12.8953 12.8953 13.0180 13.0180 13.1061 13.1061 13.6818 13.6818 13.8136 13.8136 14.8529 14.8529 14.9843 14.9843 16.9929 16.9929 17.4941 17.4941 17.5221 17.5221 17.5949 17.5949 17.7112 17.7112 17.7486 17.7486 17.8723 17.8723 17.9229 17.9229 18.0125 18.0125 18.0535 18.0535 18.1802 18.1802 18.9973 18.9973 19.2089 19.2089 19.7340 19.7340 19.8806 19.8806 19.9602 19.9602 20.5677 20.5677 20.6624 20.6624 21.0731 21.0731 21.6740 21.6740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3360 ( 10289 PWs) bands (ev): -58.0858 -58.0858 -58.0858 -58.0858 -58.0858 -58.0858 -58.0857 -58.0857 -29.4571 -29.4571 -29.4570 -29.4570 -29.4566 -29.4566 -29.4563 -29.4563 -19.8803 -19.8803 -19.8796 -19.8796 -19.8772 -19.8772 -19.8755 -19.8755 -19.4989 -19.4989 -19.4985 -19.4985 -19.4976 -19.4976 -19.4969 -19.4969 0.2232 0.2232 0.2321 0.2321 0.2466 0.2466 0.2563 0.2563 0.2663 0.2663 0.2786 0.2786 0.2822 0.2822 0.3001 0.3001 0.3018 0.3018 0.3134 0.3134 0.3181 0.3181 0.3213 0.3213 0.3310 0.3310 0.3356 0.3356 0.3414 0.3414 0.3481 0.3481 0.3576 0.3576 0.3682 0.3682 0.3771 0.3771 0.3824 0.3824 0.7565 0.7565 0.7581 0.7581 0.7639 0.7639 0.7679 0.7679 0.7713 0.7713 0.7771 0.7771 0.7814 0.7814 0.7838 0.7838 0.7922 0.7922 0.7947 0.7947 0.8014 0.8014 0.8055 0.8055 0.8091 0.8091 0.8110 0.8110 0.8143 0.8143 0.8196 0.8196 0.8242 0.8242 0.8314 0.8314 0.8394 0.8394 0.8441 0.8441 0.9085 0.9085 0.9215 0.9215 0.9277 0.9277 0.9359 0.9359 0.9385 0.9385 0.9462 0.9462 0.9549 0.9549 0.9610 0.9610 0.9713 0.9713 0.9842 0.9842 4.2963 4.2963 4.8576 4.8576 5.1509 5.1509 5.6938 5.6938 7.3989 7.3989 7.5032 7.5032 7.9375 7.9375 8.2716 8.2716 8.7543 8.7543 9.1359 9.1359 10.0940 10.0940 10.2567 10.2567 10.7735 10.7735 11.5373 11.5373 12.2648 12.2648 12.7199 12.7199 12.9164 12.9164 12.9462 12.9462 13.0256 13.0256 13.0897 13.0897 13.1506 13.1506 13.1754 13.1754 13.7327 13.7327 13.7887 13.7887 14.9204 14.9204 15.0139 15.0139 16.8031 16.8031 16.8598 16.8598 16.9636 16.9636 17.1379 17.1379 17.2753 17.2753 17.3989 17.3989 17.4359 17.4359 17.5615 17.5615 17.7441 17.7441 18.1955 18.1955 18.4491 18.4491 19.1996 19.1996 19.4813 19.4813 19.8036 19.8036 20.0898 20.0898 20.3735 20.3735 20.7803 20.7803 20.8817 20.8817 21.2774 21.2774 21.7330 21.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6720 ( 10307 PWs) bands (ev): -58.0654 -58.0654 -58.0654 -58.0654 -58.0653 -58.0653 -58.0653 -58.0653 -29.5009 -29.5009 -29.5008 -29.5008 -29.5005 -29.5005 -29.5003 -29.5003 -19.8368 -19.8368 -19.8363 -19.8363 -19.8346 -19.8346 -19.8333 -19.8333 -19.7211 -19.7211 -19.7209 -19.7209 -19.7202 -19.7202 -19.7199 -19.7199 0.2655 0.2655 0.2685 0.2685 0.2792 0.2792 0.2860 0.2860 0.2983 0.2983 0.3125 0.3125 0.3199 0.3199 0.3262 0.3262 0.3342 0.3342 0.3381 0.3381 0.3424 0.3424 0.3477 0.3477 0.3550 0.3550 0.3577 0.3577 0.3635 0.3635 0.3672 0.3672 0.3713 0.3713 0.3738 0.3738 0.3810 0.3810 0.3832 0.3832 0.7458 0.7458 0.7509 0.7509 0.7555 0.7555 0.7603 0.7603 0.7690 0.7690 0.7716 0.7716 0.7771 0.7771 0.7835 0.7835 0.7880 0.7880 0.7904 0.7904 0.7962 0.7962 0.8029 0.8029 0.8073 0.8073 0.8106 0.8106 0.8154 0.8154 0.8214 0.8214 0.8325 0.8325 0.8369 0.8369 0.8459 0.8459 0.8521 0.8521 0.8759 0.8759 0.8819 0.8819 0.8960 0.8960 0.9047 0.9047 0.9145 0.9145 0.9215 0.9215 0.9277 0.9277 0.9324 0.9324 0.9396 0.9396 0.9785 0.9785 4.9945 4.9945 5.5346 5.5346 5.7986 5.7986 6.3089 6.3089 7.9401 7.9401 7.9939 7.9939 8.4022 8.4022 8.8185 8.8185 9.2471 9.2471 9.6320 9.6320 10.7603 10.7603 10.9553 10.9553 11.4078 11.4078 12.2540 12.2540 12.4839 12.4839 12.8316 12.8316 13.0058 13.0058 13.1138 13.1138 13.4577 13.4577 13.5950 13.5950 13.8126 13.8126 13.8446 13.8446 13.9901 13.9901 14.0943 14.0943 14.9540 14.9540 15.0155 15.0155 15.8199 15.8199 15.8752 15.8752 16.1881 16.1881 16.3550 16.3550 16.8269 16.8269 16.9654 16.9654 17.2560 17.2560 17.5878 17.5878 17.6669 17.6669 18.4263 18.4263 18.6160 18.6160 19.0936 19.0936 19.1998 19.1998 19.7433 19.7433 20.0269 20.0269 20.3795 20.3795 20.5960 20.5960 20.6920 20.6920 21.1017 21.1017 21.2870 21.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6412 0.6412 0.0299 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 1.0079 ( 10339 PWs) bands (ev): -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -58.0400 -29.5574 -29.5574 -29.5574 -29.5574 -29.5571 -29.5571 -29.5571 -29.5571 -19.9798 -19.9798 -19.9795 -19.9795 -19.9789 -19.9789 -19.9786 -19.9786 -19.7821 -19.7821 -19.7817 -19.7817 -19.7808 -19.7808 -19.7800 -19.7800 0.2796 0.2796 0.2881 0.2881 0.2981 0.2981 0.3063 0.3063 0.3132 0.3132 0.3208 0.3208 0.3227 0.3227 0.3310 0.3310 0.3326 0.3326 0.3383 0.3383 0.3436 0.3436 0.3463 0.3463 0.3591 0.3591 0.3605 0.3605 0.3654 0.3654 0.3681 0.3681 0.3742 0.3742 0.3771 0.3771 0.3838 0.3838 0.3848 0.3848 0.7145 0.7145 0.7274 0.7274 0.7300 0.7300 0.7425 0.7425 0.7540 0.7540 0.7609 0.7609 0.7659 0.7659 0.7738 0.7738 0.7804 0.7804 0.7879 0.7879 0.8017 0.8017 0.8091 0.8091 0.8165 0.8165 0.8215 0.8215 0.8334 0.8334 0.8407 0.8407 0.8456 0.8456 0.8537 0.8537 0.8626 0.8626 0.8781 0.8781 0.8898 0.8898 0.8927 0.8927 0.9025 0.9025 0.9126 0.9126 0.9193 0.9193 0.9325 0.9325 0.9376 0.9376 0.9495 0.9495 0.9591 0.9591 0.9858 0.9858 6.1095 6.1095 6.5900 6.5900 6.8097 6.8097 7.2407 7.2407 8.7223 8.7223 8.8071 8.8071 9.1015 9.1015 9.5953 9.5953 9.9838 9.9838 10.3196 10.3196 11.3016 11.3016 11.4504 11.4504 11.9074 11.9074 12.1612 12.1612 12.6775 12.6775 12.8828 12.8828 12.9926 12.9926 13.1287 13.1287 13.7554 13.7554 13.8458 13.8458 13.9127 13.9127 13.9461 13.9461 14.4939 14.4939 14.5651 14.5651 14.8854 14.8854 15.1186 15.1186 15.5396 15.5396 15.7528 15.7528 16.0937 16.0937 16.2846 16.2846 16.9043 16.9043 17.0218 17.0218 17.4249 17.4249 17.5837 17.5837 17.7524 17.7524 17.9887 17.9887 18.1542 18.1542 18.2959 18.2959 18.6049 18.6049 19.2552 19.2552 19.3672 19.3672 19.4518 19.4518 19.8280 19.8280 19.9187 19.9187 20.0923 20.0923 20.4544 20.4544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 1.3439 ( 10325 PWs) bands (ev): -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -58.0194 -29.6052 -29.6052 -29.6051 -29.6051 -29.6050 -29.6050 -29.6049 -29.6049 -20.1764 -20.1764 -20.1759 -20.1759 -20.1752 -20.1752 -20.1749 -20.1749 -19.7377 -19.7377 -19.7375 -19.7375 -19.7371 -19.7371 -19.7368 -19.7368 0.2825 0.2825 0.2880 0.2880 0.2972 0.2972 0.3003 0.3003 0.3027 0.3027 0.3064 0.3064 0.3130 0.3130 0.3173 0.3173 0.3216 0.3216 0.3239 0.3239 0.3276 0.3276 0.3358 0.3358 0.3374 0.3374 0.3408 0.3408 0.3446 0.3446 0.3470 0.3470 0.3671 0.3671 0.3724 0.3724 0.3805 0.3805 0.3885 0.3885 0.6783 0.6783 0.6895 0.6895 0.6972 0.6972 0.7114 0.7114 0.7333 0.7333 0.7379 0.7379 0.7567 0.7567 0.7621 0.7621 0.7754 0.7754 0.7785 0.7785 0.7897 0.7897 0.7941 0.7941 0.8175 0.8175 0.8298 0.8298 0.8400 0.8400 0.8527 0.8527 0.8573 0.8573 0.8743 0.8743 0.8839 0.8839 0.8929 0.8929 0.8976 0.8976 0.9227 0.9227 0.9246 0.9246 0.9647 0.9647 0.9807 0.9807 1.0021 1.0021 1.0167 1.0167 1.0238 1.0238 1.0290 1.0290 1.0365 1.0365 7.5746 7.5746 7.8942 7.8942 8.0518 8.0518 8.3148 8.3148 9.4936 9.4936 9.8318 9.8318 9.8972 9.8972 10.3317 10.3317 10.6129 10.6129 10.7190 10.7190 11.2605 11.2605 11.2729 11.2729 12.0733 12.0733 12.3268 12.3268 12.3578 12.3578 12.6300 12.6300 12.7054 12.7054 12.8292 12.8292 12.9471 12.9471 13.1819 13.1819 13.2330 13.2330 13.4493 13.4493 14.4596 14.4596 14.6896 14.6896 15.1022 15.1022 15.3811 15.3811 15.7119 15.7119 15.8507 15.8507 16.2862 16.2862 16.4367 16.4367 16.8147 16.8147 17.0829 17.0829 17.1777 17.1777 17.4334 17.4334 17.5017 17.5017 17.8624 17.8624 18.0086 18.0086 18.0706 18.0706 18.3963 18.3963 18.8418 18.8418 19.0259 19.0259 19.1834 19.1834 19.4387 19.4387 19.6906 19.6906 20.4005 20.4005 20.7126 20.7126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1570 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-1.6799 ( 10328 PWs) bands (ev): -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -58.0115 -29.6239 -29.6239 -29.6238 -29.6238 -29.6237 -29.6237 -29.6237 -29.6237 -20.2488 -20.2488 -20.2482 -20.2482 -20.2473 -20.2473 -20.2471 -20.2471 -19.7207 -19.7207 -19.7206 -19.7206 -19.7202 -19.7202 -19.7201 -19.7201 0.2741 0.2741 0.2798 0.2798 0.2866 0.2866 0.2898 0.2898 0.2932 0.2932 0.3037 0.3037 0.3091 0.3091 0.3128 0.3128 0.3176 0.3176 0.3199 0.3199 0.3229 0.3229 0.3268 0.3268 0.3276 0.3276 0.3365 0.3365 0.3408 0.3408 0.3417 0.3417 0.3588 0.3588 0.3655 0.3655 0.3760 0.3760 0.3868 0.3868 0.6647 0.6647 0.6749 0.6749 0.6837 0.6837 0.6981 0.6981 0.7230 0.7230 0.7263 0.7263 0.7485 0.7485 0.7529 0.7529 0.7734 0.7734 0.7754 0.7754 0.7809 0.7809 0.7905 0.7905 0.8177 0.8177 0.8283 0.8283 0.8457 0.8457 0.8575 0.8575 0.8682 0.8682 0.8789 0.8789 0.8938 0.8938 0.8988 0.8988 0.9026 0.9026 0.9382 0.9382 0.9440 0.9440 0.9734 0.9734 1.0158 1.0158 1.0364 1.0364 1.0476 1.0476 1.0610 1.0610 1.0627 1.0627 1.0745 1.0745 8.7316 8.7316 8.8421 8.8421 8.8544 8.8544 8.9595 8.9595 9.8480 9.8480 10.0628 10.0628 10.2281 10.2281 10.6197 10.6197 10.6903 10.6903 10.8027 10.8027 10.9812 10.9812 11.2610 11.2610 11.2848 11.2848 11.5113 11.5113 12.0880 12.0880 12.4075 12.4075 12.7431 12.7431 12.7863 12.7863 12.9703 12.9703 13.0217 13.0217 13.1382 13.1382 13.3370 13.3370 14.1722 14.1722 14.1831 14.1831 15.5388 15.5388 15.6339 15.6339 15.8695 15.8695 15.9768 15.9768 16.1401 16.1401 16.4328 16.4328 16.5822 16.5822 16.6681 16.6681 16.7984 16.7984 17.1039 17.1039 17.4593 17.4593 17.6502 17.6502 17.8824 17.8824 17.9795 17.9795 18.3739 18.3739 18.6717 18.6717 18.9585 18.9585 19.2751 19.2751 19.6689 19.6689 20.7107 20.7107 20.7725 20.7725 20.8189 20.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.8278 ev ! total energy = -2343.12315700 Ry Harris-Foulkes estimate = -2343.12315700 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -895.01390974 Ry hartree contribution = 641.06442582 Ry xc contribution = -597.03729017 Ry ewald contribution = -1492.13588866 Ry smearing contrib. (-TS) = -0.00049425 Ry convergence has been achieved in 58 iterations Writing output data file Ga5W2.save init_run : 10.27s CPU 10.41s WALL ( 1 calls) electrons : 1341.42s CPU 1351.44s WALL ( 1 calls) Called by init_run: wfcinit : 9.78s CPU 9.86s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 1119.08s CPU 1127.23s WALL ( 59 calls) sum_band : 210.08s CPU 211.91s WALL ( 59 calls) v_of_rho : 0.66s CPU 0.67s WALL ( 59 calls) v_h : 0.06s CPU 0.06s WALL ( 59 calls) v_xc : 0.59s CPU 0.61s WALL ( 59 calls) newd : 10.68s CPU 10.72s WALL ( 59 calls) mix_rho : 0.58s CPU 0.57s WALL ( 59 calls) Called by c_bands: init_us_2 : 0.92s CPU 0.97s WALL ( 2142 calls) cegterg : 1094.61s CPU 1102.32s WALL ( 1062 calls) Called by sum_band: sum_band:bec : 20.57s CPU 20.55s WALL ( 1062 calls) addusdens : 4.27s CPU 4.28s WALL ( 59 calls) Called by *egterg: h_psi : 765.99s CPU 773.26s WALL ( 2948 calls) s_psi : 80.18s CPU 80.09s WALL ( 2948 calls) g_psi : 0.50s CPU 0.56s WALL ( 1868 calls) cdiaghg : 167.00s CPU 167.32s WALL ( 2912 calls) cegterg:over : 33.54s CPU 33.57s WALL ( 1868 calls) cegterg:upda : 18.53s CPU 18.56s WALL ( 1868 calls) cegterg:last : 11.89s CPU 11.90s WALL ( 1062 calls) cdiaghg:chol : 7.65s CPU 7.60s WALL ( 2912 calls) cdiaghg:inve : 5.99s CPU 5.99s WALL ( 2912 calls) cdiaghg:para : 12.94s CPU 13.07s WALL ( 5824 calls) Called by h_psi: h_psi:vloc : 649.59s CPU 657.01s WALL ( 2948 calls) h_psi:vnl : 115.58s CPU 115.48s WALL ( 2948 calls) add_vuspsi : 62.32s CPU 62.18s WALL ( 2948 calls) General routines calbec : 77.54s CPU 77.62s WALL ( 4010 calls) fft : 1.73s CPU 1.76s WALL ( 1823 calls) ffts : 0.34s CPU 0.32s WALL ( 472 calls) fftw : 774.81s CPU 783.78s WALL ( 2526932 calls) interpolate : 0.78s CPU 0.78s WALL ( 472 calls) Parallel routines fft_scatter : 460.68s CPU 467.38s WALL ( 2529227 calls) PWSCF : 22m43.96s CPU 22m56.79s WALL This run was terminated on: 21:36:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=