Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:14: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized 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 205 61 18 5631 905 148 Max 206 62 19 5633 922 150 Sum 14761 4397 1313 405449 65667 10709 bravais-lattice index = 14 lattice parameter (alat) = 16.9471 a.u. unit-cell volume = 1461.5849 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 182.00 number of Kohn-Sham states= 218 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.947063 celldm(2)= 1.000000 celldm(3)= 0.300290 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 0.300290 ) 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 3.330115 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 V 13.00 50.94150 V( 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 0.3330115), wk = 0.0222222 k( 3) = ( 0.0000000 0.0000000 0.6660230), wk = 0.0222222 k( 4) = ( 0.0000000 0.0000000 0.9990345), wk = 0.0222222 k( 5) = ( 0.0000000 0.0000000 1.3320460), wk = 0.0222222 k( 6) = ( 0.0000000 0.0000000 -1.6650576), wk = 0.0111111 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 0.3330115), wk = 0.0888889 k( 9) = ( 0.0000000 0.3333333 0.6660230), wk = 0.0888889 k( 10) = ( 0.0000000 0.3333333 0.9990345), wk = 0.0888889 k( 11) = ( 0.0000000 0.3333333 1.3320460), wk = 0.0888889 k( 12) = ( 0.0000000 0.3333333 -1.6650576), wk = 0.0444444 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 0.3330115), wk = 0.0888889 k( 15) = ( 0.3333333 0.3333333 0.6660230), wk = 0.0888889 k( 16) = ( 0.3333333 0.3333333 0.9990345), wk = 0.0888889 k( 17) = ( 0.3333333 0.3333333 1.3320460), wk = 0.0888889 k( 18) = ( 0.3333333 0.3333333 -1.6650576), 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: 405449 G-vectors FFT dimensions: ( 144, 144, 45) Smooth grid: 65667 G-vectors FFT dimensions: ( 75, 75, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 228, 218) NL pseudopotentials 0.83 Mb ( 114, 476) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.04 Mb ( 5633) G-vector shells 0.02 Mb ( 2720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 228, 872) Each subspace H/S matrix 0.32 Mb ( 145, 145) Each matrix 3.17 Mb ( 476, 2, 218) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 181.96925, renormalised to 182.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 34.8 secs total energy = -2291.29331893 Ry Harris-Foulkes estimate = -2292.78287984 Ry estimated scf accuracy < 1.82670195 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 4.2 total cpu time spent up to now is 72.2 secs total energy = -2290.18858455 Ry Harris-Foulkes estimate = -2295.82399119 Ry estimated scf accuracy < 21.30237628 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 4.4 total cpu time spent up to now is 106.5 secs total energy = -2292.48311014 Ry Harris-Foulkes estimate = -2292.49752016 Ry estimated scf accuracy < 0.02714777 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.1 total cpu time spent up to now is 136.9 secs total energy = -2292.48793324 Ry Harris-Foulkes estimate = -2292.49458474 Ry estimated scf accuracy < 0.01285778 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-06, avg # of iterations = 2.9 total cpu time spent up to now is 162.0 secs total energy = -2292.49043696 Ry Harris-Foulkes estimate = -2292.49295400 Ry estimated scf accuracy < 0.00588301 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 2.7 total cpu time spent up to now is 185.4 secs total energy = -2292.49160374 Ry Harris-Foulkes estimate = -2292.49191645 Ry estimated scf accuracy < 0.00094722 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 2.9 total cpu time spent up to now is 208.3 secs total energy = -2292.49176198 Ry Harris-Foulkes estimate = -2292.49177747 Ry estimated scf accuracy < 0.00005205 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 3.3 total cpu time spent up to now is 232.2 secs total energy = -2292.49177204 Ry Harris-Foulkes estimate = -2292.49177260 Ry estimated scf accuracy < 0.00000207 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 259.1 secs total energy = -2292.49177259 Ry Harris-Foulkes estimate = -2292.49177259 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 3.8 total cpu time spent up to now is 291.0 secs total energy = -2292.49177260 Ry Harris-Foulkes estimate = -2292.49177262 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 3.1 total cpu time spent up to now is 314.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8223 PWs) bands (ev): -51.1893 -51.1893 -51.1892 -51.1892 -51.1892 -51.1892 -51.1892 -51.1892 -25.5507 -25.5507 -25.5507 -25.5507 -25.5502 -25.5502 -25.5491 -25.5491 -24.8095 -24.8095 -24.8094 -24.8094 -24.8090 -24.8090 -24.8072 -24.8072 -24.5513 -24.5513 -24.5513 -24.5513 -24.5513 -24.5513 -24.5507 -24.5507 -2.2069 -2.2069 -2.1742 -2.1742 -2.1572 -2.1572 -2.1444 -2.1444 -2.1402 -2.1402 -2.1235 -2.1235 -2.1198 -2.1198 -2.1105 -2.1105 -2.1050 -2.1050 -2.0980 -2.0980 -2.0750 -2.0750 -2.0702 -2.0702 -2.0602 -2.0602 -2.0389 -2.0389 -2.0361 -2.0361 -2.0176 -2.0176 -2.0141 -2.0141 -2.0044 -2.0044 -2.0013 -2.0013 -1.9933 -1.9933 -1.6234 -1.6234 -1.6228 -1.6228 -1.6198 -1.6198 -1.6083 -1.6083 -1.6053 -1.6053 -1.6033 -1.6033 -1.5972 -1.5972 -1.5965 -1.5965 -1.5920 -1.5920 -1.5873 -1.5873 -1.5859 -1.5859 -1.5809 -1.5809 -1.5693 -1.5693 -1.5627 -1.5627 -1.5622 -1.5622 -1.5617 -1.5617 -1.5564 -1.5564 -1.5461 -1.5461 -1.5410 -1.5410 -1.5321 -1.5321 -1.4661 -1.4661 -1.4634 -1.4634 -1.4512 -1.4512 -1.4497 -1.4497 -1.4462 -1.4462 -1.4388 -1.4388 -1.4260 -1.4260 -1.4104 -1.4104 -1.3909 -1.3909 -1.3503 -1.3503 1.7503 1.7503 3.2986 3.2986 3.7126 3.7126 3.7998 3.7998 3.8026 3.8026 5.2957 5.2957 5.2985 5.2985 5.3223 5.3223 6.7684 6.7684 7.9039 7.9039 9.2424 9.2424 9.2635 9.2635 9.4932 9.4932 10.5282 10.5282 10.5606 10.5606 10.5935 10.5935 10.8386 10.8386 11.0139 11.0139 11.0539 11.0539 11.3478 11.3478 11.6457 11.6457 11.9271 11.9271 12.1041 12.1041 12.1042 12.1042 13.2093 13.2093 13.5200 13.5200 13.7455 13.7455 13.8086 13.8086 14.2613 14.2613 14.2716 14.2716 14.2957 14.2957 14.3206 14.3206 14.3680 14.3680 14.4293 14.4293 14.4419 14.4419 14.4660 14.4660 15.0745 15.0745 15.1274 15.1274 15.5865 15.5865 15.6027 15.6027 17.1458 17.1458 17.9007 17.9007 17.9222 17.9222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3330 ( 8235 PWs) bands (ev): -51.1840 -51.1840 -51.1839 -51.1839 -51.1839 -51.1839 -51.1839 -51.1839 -25.5548 -25.5548 -25.5548 -25.5548 -25.5543 -25.5543 -25.5533 -25.5533 -24.8044 -24.8044 -24.8044 -24.8044 -24.8039 -24.8039 -24.8023 -24.8023 -24.5854 -24.5854 -24.5853 -24.5853 -24.5851 -24.5851 -24.5847 -24.5847 -2.1852 -2.1852 -2.1563 -2.1563 -2.1367 -2.1367 -2.1364 -2.1364 -2.1188 -2.1188 -2.0985 -2.0985 -2.0971 -2.0971 -2.0899 -2.0899 -2.0873 -2.0873 -2.0829 -2.0829 -2.0612 -2.0612 -2.0575 -2.0575 -2.0436 -2.0436 -2.0342 -2.0342 -2.0306 -2.0306 -2.0179 -2.0179 -2.0108 -2.0108 -2.0040 -2.0040 -2.0018 -2.0018 -1.9915 -1.9915 -1.6303 -1.6303 -1.6279 -1.6279 -1.6269 -1.6269 -1.6104 -1.6104 -1.6081 -1.6081 -1.6056 -1.6056 -1.6025 -1.6025 -1.5996 -1.5996 -1.5978 -1.5978 -1.5860 -1.5860 -1.5844 -1.5844 -1.5828 -1.5828 -1.5685 -1.5685 -1.5672 -1.5672 -1.5647 -1.5647 -1.5606 -1.5606 -1.5584 -1.5584 -1.5447 -1.5447 -1.5351 -1.5351 -1.5298 -1.5298 -1.4821 -1.4821 -1.4807 -1.4807 -1.4686 -1.4686 -1.4640 -1.4640 -1.4628 -1.4628 -1.4547 -1.4547 -1.4400 -1.4400 -1.4233 -1.4233 -1.4019 -1.4019 -1.3530 -1.3530 1.9649 1.9649 3.4879 3.4879 3.8985 3.8985 4.0065 4.0065 4.0092 4.0092 5.4788 5.4788 5.4812 5.4812 5.5105 5.5105 6.9855 6.9855 8.0737 8.0737 9.4395 9.4395 9.4609 9.4609 9.6771 9.6771 10.6740 10.6740 10.7124 10.7124 10.7278 10.7278 10.8358 10.8358 11.0840 11.0840 11.1138 11.1138 11.5506 11.5506 11.7659 11.7659 12.1116 12.1116 12.2453 12.2453 12.2453 12.2453 13.2492 13.2492 13.5267 13.5267 13.8030 13.8030 13.8590 13.8590 14.0292 14.0292 14.0841 14.0841 14.1028 14.1028 14.1810 14.1810 14.2633 14.2633 14.4607 14.4607 14.5201 14.5201 14.5367 14.5367 15.1335 15.1335 15.2081 15.2081 15.6439 15.6439 15.6588 15.6588 17.1761 17.1761 18.0840 18.0840 18.1051 18.1051 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6660 ( 8243 PWs) bands (ev): -51.1701 -51.1701 -51.1701 -51.1701 -51.1701 -51.1701 -51.1700 -51.1700 -25.5692 -25.5692 -25.5691 -25.5691 -25.5687 -25.5687 -25.5681 -25.5681 -24.7919 -24.7919 -24.7917 -24.7917 -24.7914 -24.7914 -24.7903 -24.7903 -24.6694 -24.6694 -24.6692 -24.6692 -24.6688 -24.6688 -24.6687 -24.6687 -2.1432 -2.1432 -2.1325 -2.1325 -2.1153 -2.1153 -2.1005 -2.1005 -2.0800 -2.0800 -2.0732 -2.0732 -2.0568 -2.0568 -2.0564 -2.0564 -2.0442 -2.0442 -2.0431 -2.0431 -2.0379 -2.0379 -2.0346 -2.0346 -2.0289 -2.0289 -2.0185 -2.0185 -2.0181 -2.0181 -2.0131 -2.0131 -2.0106 -2.0106 -2.0036 -2.0036 -1.9963 -1.9963 -1.9920 -1.9920 -1.6397 -1.6397 -1.6372 -1.6372 -1.6311 -1.6311 -1.6190 -1.6190 -1.6130 -1.6130 -1.6073 -1.6073 -1.6026 -1.6026 -1.6007 -1.6007 -1.5972 -1.5972 -1.5869 -1.5869 -1.5806 -1.5806 -1.5726 -1.5726 -1.5692 -1.5692 -1.5629 -1.5629 -1.5540 -1.5540 -1.5524 -1.5524 -1.5462 -1.5462 -1.5416 -1.5416 -1.5378 -1.5378 -1.5189 -1.5189 -1.5156 -1.5156 -1.5078 -1.5078 -1.5040 -1.5040 -1.5005 -1.5005 -1.4859 -1.4859 -1.4852 -1.4852 -1.4648 -1.4648 -1.4493 -1.4493 -1.4265 -1.4265 -1.3567 -1.3567 2.6109 2.6109 4.0552 4.0552 4.4578 4.4578 4.6204 4.6204 4.6228 4.6228 6.0269 6.0269 6.0285 6.0285 6.0710 6.0710 7.6143 7.6143 8.5816 8.5816 9.9592 9.9592 9.9806 9.9806 10.2060 10.2060 10.7927 10.7927 10.8960 10.8960 10.9418 10.9418 11.0335 11.0335 11.4159 11.4159 11.4273 11.4273 11.9859 11.9859 12.0599 12.0599 12.5474 12.5474 12.5898 12.5898 12.5905 12.5905 13.2643 13.2643 13.3181 13.3181 13.4339 13.4339 13.5293 13.5293 13.5473 13.5473 14.0281 14.0281 14.0767 14.0767 14.1155 14.1155 14.2368 14.2368 14.6130 14.6130 14.8374 14.8374 14.8394 14.8394 15.2730 15.2730 15.4725 15.4725 15.7951 15.7951 15.8070 15.8070 16.3715 16.3715 17.6981 17.6981 17.8425 17.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9990 ( 8211 PWs) bands (ev): -51.1529 -51.1529 -51.1528 -51.1528 -51.1528 -51.1528 -51.1528 -51.1528 -25.5955 -25.5955 -25.5954 -25.5954 -25.5951 -25.5951 -25.5949 -25.5949 -24.7880 -24.7880 -24.7878 -24.7878 -24.7875 -24.7875 -24.7871 -24.7871 -24.7511 -24.7511 -24.7508 -24.7508 -24.7502 -24.7502 -24.7499 -24.7499 -2.1209 -2.1209 -2.1161 -2.1161 -2.0981 -2.0981 -2.0802 -2.0802 -2.0683 -2.0683 -2.0550 -2.0550 -2.0502 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12.0380 12.0380 12.1212 12.1212 12.4483 12.4483 12.4540 12.4540 12.9701 12.9701 13.2141 13.2141 13.3603 13.3603 13.3782 13.3782 13.3790 13.3790 14.1255 14.1255 14.1557 14.1557 14.1857 14.1857 14.1941 14.1941 14.7852 14.7852 15.1118 15.1118 15.3434 15.3434 15.3600 15.3600 15.4356 15.4356 15.8912 15.8912 16.0002 16.0002 16.0070 16.0070 16.0572 16.0572 16.6447 16.6447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3320 ( 8188 PWs) bands (ev): -51.1389 -51.1389 -51.1388 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-1.3823 -1.3823 -1.3679 -1.3679 -1.3598 -1.3598 -1.3522 -1.3522 5.1519 5.1519 6.1918 6.1918 6.5912 6.5912 6.9125 6.9125 6.9143 6.9143 8.1111 8.1111 8.1117 8.1117 8.1502 8.1502 9.4790 9.4790 9.7188 9.7188 10.1195 10.1195 10.3437 10.3437 10.3662 10.3662 10.7166 10.7166 10.8723 10.8723 10.9497 10.9497 11.0445 11.0445 11.0465 11.0465 11.1924 11.1924 11.4995 11.4995 11.5086 11.5086 11.6500 11.6500 12.4638 12.4638 12.4884 12.4884 12.6044 12.6044 13.1834 13.1834 13.5162 13.5162 13.5246 13.5246 13.5354 13.5354 13.5685 13.5685 14.0361 14.0361 14.0427 14.0427 14.3889 14.3889 14.5864 14.5864 14.8768 14.8768 15.1529 15.1529 15.1581 15.1581 15.5573 15.5573 15.5765 15.5765 15.9631 15.9631 15.9644 15.9644 16.3099 16.3099 16.3132 16.3132 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.6651 ( 8164 PWs) bands (ev): -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -25.6386 -25.6386 -25.6384 -25.6384 -25.6384 -25.6384 -25.6383 -25.6383 -24.8602 -24.8602 -24.8597 -24.8597 -24.8597 -24.8597 -24.8597 -24.8597 -24.7495 -24.7495 -24.7494 -24.7494 -24.7491 -24.7491 -24.7490 -24.7490 -2.1173 -2.1173 -2.1068 -2.1068 -2.1060 -2.1060 -2.0899 -2.0899 -2.0859 -2.0859 -2.0720 -2.0720 -2.0718 -2.0718 -2.0686 -2.0686 -2.0610 -2.0610 -2.0527 -2.0527 -2.0501 -2.0501 -2.0482 -2.0482 -2.0408 -2.0408 -2.0370 -2.0370 -2.0367 -2.0367 -2.0300 -2.0300 -2.0282 -2.0282 -2.0278 -2.0278 -2.0199 -2.0199 -1.9984 -1.9984 -1.7232 -1.7232 -1.6831 -1.6831 -1.6733 -1.6733 -1.6452 -1.6452 -1.6371 -1.6371 -1.6356 -1.6356 -1.6303 -1.6303 -1.6151 -1.6151 -1.6135 -1.6135 -1.6096 -1.6096 -1.5911 -1.5911 -1.5772 -1.5772 -1.5672 -1.5672 -1.5561 -1.5561 -1.5554 -1.5554 -1.5518 -1.5518 -1.5471 -1.5471 -1.5135 -1.5135 -1.4921 -1.4921 -1.4727 -1.4727 -1.4388 -1.4388 -1.4347 -1.4347 -1.4225 -1.4225 -1.3999 -1.3999 -1.3715 -1.3715 -1.3662 -1.3662 -1.3596 -1.3596 -1.3431 -1.3431 -1.3288 -1.3288 -1.3221 -1.3221 6.4944 6.4944 7.0356 7.0356 7.4537 7.4537 7.8384 7.8384 7.8440 7.8440 7.8528 7.8528 8.9651 8.9651 9.1524 9.1524 9.1542 9.1542 9.5217 9.5217 9.7496 9.7496 9.7539 9.7539 9.8803 9.8803 10.2180 10.2180 10.3041 10.3041 10.3253 10.3253 10.7040 10.7040 10.8648 10.8648 10.9030 10.9030 10.9122 10.9122 11.5371 11.5371 11.7008 11.7008 12.1030 12.1030 13.1850 13.1850 13.2347 13.2347 13.2630 13.2630 13.4170 13.4170 13.5416 13.5416 13.5923 13.5923 13.6088 13.6088 13.6415 13.6415 13.6683 13.6683 14.0773 14.0773 14.4896 14.4896 14.4980 14.4980 14.7798 14.7798 14.7921 14.7921 15.6585 15.6585 15.8707 15.8707 16.0752 16.0752 16.0828 16.0828 16.1834 16.1834 16.5180 16.5180 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8238 PWs) bands (ev): -51.1893 -51.1893 -51.1892 -51.1892 -51.1892 -51.1892 -51.1892 -51.1892 -25.5508 -25.5508 -25.5506 -25.5506 -25.5500 -25.5500 -25.5493 -25.5493 -24.8096 -24.8096 -24.8094 -24.8094 -24.8085 -24.8085 -24.8076 -24.8076 -24.5513 -24.5513 -24.5513 -24.5513 -24.5510 -24.5510 -24.5508 -24.5508 -2.1977 -2.1977 -2.1802 -2.1802 -2.1594 -2.1594 -2.1553 -2.1553 -2.1273 -2.1273 -2.1248 -2.1248 -2.1201 -2.1201 -2.1137 -2.1137 -2.0975 -2.0975 -2.0872 -2.0872 -2.0772 -2.0772 -2.0643 -2.0643 -2.0585 -2.0585 -2.0458 -2.0458 -2.0391 -2.0391 -2.0297 -2.0297 -2.0139 -2.0139 -2.0100 -2.0100 -2.0004 -2.0004 -1.9958 -1.9958 -1.6279 -1.6279 -1.6260 -1.6260 -1.6156 -1.6156 -1.6120 -1.6120 -1.6034 -1.6034 -1.6007 -1.6007 -1.5991 -1.5991 -1.5971 -1.5971 -1.5899 -1.5899 -1.5859 -1.5859 -1.5786 -1.5786 -1.5747 -1.5747 -1.5700 -1.5700 -1.5660 -1.5660 -1.5642 -1.5642 -1.5621 -1.5621 -1.5545 -1.5545 -1.5445 -1.5445 -1.5420 -1.5420 -1.5390 -1.5390 -1.4646 -1.4646 -1.4593 -1.4593 -1.4533 -1.4533 -1.4484 -1.4484 -1.4336 -1.4336 -1.4275 -1.4275 -1.4210 -1.4210 -1.4086 -1.4086 -1.3968 -1.3968 -1.3746 -1.3746 1.9631 1.9631 2.5890 2.5890 3.6962 3.6962 3.9447 3.9447 4.4209 4.4209 4.5608 4.5608 5.2794 5.2794 6.3483 6.3483 7.1001 7.1001 7.4195 7.4195 8.5512 8.5512 8.9794 8.9794 9.5994 9.5994 10.0957 10.0957 10.1882 10.1882 10.3322 10.3322 11.2109 11.2109 11.2993 11.2993 11.5054 11.5054 11.7634 11.7634 11.7727 11.7727 11.8670 11.8670 12.0902 12.0902 12.1192 12.1192 13.0619 13.0619 13.1135 13.1135 14.1187 14.1187 14.2596 14.2596 14.2777 14.2777 14.3030 14.3030 14.3556 14.3556 14.3677 14.3677 14.4157 14.4157 14.4238 14.4238 14.4479 14.4479 14.7115 14.7115 15.1643 15.1643 15.2530 15.2530 15.7517 15.7517 16.3504 16.3504 16.5792 16.5792 16.8067 16.8067 17.7653 17.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7545 0.7545 0.0647 0.0647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3330 ( 8240 PWs) bands (ev): -51.1840 -51.1840 -51.1840 -51.1840 -51.1839 -51.1839 -51.1839 -51.1839 -25.5549 -25.5549 -25.5547 -25.5547 -25.5541 -25.5541 -25.5536 -25.5536 -24.8045 -24.8045 -24.8043 -24.8043 -24.8035 -24.8035 -24.8027 -24.8027 -24.5854 -24.5854 -24.5853 -24.5853 -24.5850 -24.5850 -24.5848 -24.5848 -2.1756 -2.1756 -2.1594 -2.1594 -2.1420 -2.1420 -2.1402 -2.1402 -2.1092 -2.1092 -2.1072 -2.1072 -2.0967 -2.0967 -2.0903 -2.0903 -2.0770 -2.0770 -2.0720 -2.0720 -2.0627 -2.0627 -2.0536 -2.0536 -2.0478 -2.0478 -2.0379 -2.0379 -2.0344 -2.0344 -2.0247 -2.0247 -2.0142 -2.0142 -2.0100 -2.0100 -1.9989 -1.9989 -1.9937 -1.9937 -1.6360 -1.6360 -1.6321 -1.6321 -1.6186 -1.6186 -1.6132 -1.6132 -1.6072 -1.6072 -1.6056 -1.6056 -1.6022 -1.6022 -1.5996 -1.5996 -1.5918 -1.5918 -1.5869 -1.5869 -1.5816 -1.5816 -1.5752 -1.5752 -1.5729 -1.5729 -1.5690 -1.5690 -1.5649 -1.5649 -1.5619 -1.5619 -1.5571 -1.5571 -1.5483 -1.5483 -1.5373 -1.5373 -1.5345 -1.5345 -1.4819 -1.4819 -1.4760 -1.4760 -1.4707 -1.4707 -1.4654 -1.4654 -1.4491 -1.4491 -1.4385 -1.4385 -1.4314 -1.4314 -1.4218 -1.4218 -1.4086 -1.4086 -1.3779 -1.3779 2.1763 2.1763 2.7964 2.7964 3.8813 3.8813 4.1377 4.1377 4.6225 4.6225 4.7510 4.7510 5.4789 5.4789 6.5152 6.5152 7.2892 7.2892 7.5969 7.5969 8.7572 8.7572 9.1794 9.1794 9.7630 9.7630 10.2089 10.2089 10.3167 10.3167 10.4938 10.4938 11.3428 11.3428 11.3838 11.3838 11.6272 11.6272 11.9093 11.9093 11.9205 11.9205 12.0270 12.0270 12.1583 12.1583 12.2265 12.2265 13.1213 13.1213 13.1786 13.1786 13.9691 13.9691 14.0325 14.0325 14.0479 14.0479 14.1031 14.1031 14.1982 14.1982 14.2279 14.2279 14.3479 14.3479 14.4086 14.4086 14.5141 14.5141 14.9469 14.9469 15.2209 15.2209 15.4383 15.4383 15.9034 15.9034 16.4932 16.4932 16.6690 16.6690 16.9903 16.9903 17.9098 17.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0377 0.0377 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6660 ( 8223 PWs) bands (ev): -51.1701 -51.1701 -51.1701 -51.1701 -51.1700 -51.1700 -51.1700 -51.1700 -25.5693 -25.5693 -25.5691 -25.5691 -25.5686 -25.5686 -25.5683 -25.5683 -24.7919 -24.7919 -24.7917 -24.7917 -24.7912 -24.7912 -24.7905 -24.7905 -24.6694 -24.6694 -24.6692 -24.6692 -24.6687 -24.6687 -24.6687 -24.6687 -2.1338 -2.1338 -2.1278 -2.1278 -2.1158 -2.1158 -2.1090 -2.1090 -2.0817 -2.0817 -2.0729 -2.0729 -2.0584 -2.0584 -2.0497 -2.0497 -2.0436 -2.0436 -2.0420 -2.0420 -2.0369 -2.0369 -2.0338 -2.0338 -2.0302 -2.0302 -2.0225 -2.0225 -2.0184 -2.0184 -2.0150 -2.0150 -2.0134 -2.0134 -2.0084 -2.0084 -1.9957 -1.9957 -1.9933 -1.9933 -1.6457 -1.6457 -1.6403 -1.6403 -1.6220 -1.6220 -1.6149 -1.6149 -1.6125 -1.6125 -1.6081 -1.6081 -1.6031 -1.6031 -1.6011 -1.6011 -1.5907 -1.5907 -1.5861 -1.5861 -1.5828 -1.5828 -1.5771 -1.5771 -1.5706 -1.5706 -1.5656 -1.5656 -1.5606 -1.5606 -1.5574 -1.5574 -1.5516 -1.5516 -1.5400 -1.5400 -1.5292 -1.5292 -1.5233 -1.5233 -1.5144 -1.5144 -1.5118 -1.5118 -1.5033 -1.5033 -1.4965 -1.4965 -1.4808 -1.4808 -1.4660 -1.4660 -1.4494 -1.4494 -1.4405 -1.4405 -1.4343 -1.4343 -1.3821 -1.3821 2.8171 2.8171 3.4174 3.4174 4.4364 4.4364 4.7095 4.7095 5.2277 5.2277 5.3172 5.3172 6.0718 6.0718 7.0142 7.0142 7.8437 7.8437 8.1161 8.1161 9.3376 9.3376 9.7352 9.7352 10.1529 10.1529 10.4524 10.4524 10.5774 10.5774 10.9201 10.9201 11.5746 11.5746 11.7113 11.7113 11.8769 11.8769 12.1322 12.1322 12.2500 12.2500 12.3133 12.3133 12.4282 12.4282 12.5970 12.5970 13.1807 13.1807 13.2938 13.2938 13.4607 13.4607 13.4854 13.4854 13.5503 13.5503 13.9402 13.9402 14.0343 14.0343 14.1004 14.1004 14.3888 14.3888 14.4953 14.4953 14.7644 14.7644 15.0678 15.0678 15.3709 15.3709 15.9773 15.9773 16.2526 16.2526 16.6098 16.6098 16.8383 16.8383 16.9426 16.9426 17.4113 17.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.9990 ( 8205 PWs) bands (ev): -51.1529 -51.1529 -51.1528 -51.1528 -51.1528 -51.1528 -51.1528 -51.1528 -25.5955 -25.5955 -25.5954 -25.5954 -25.5951 -25.5951 -25.5949 -25.5949 -24.7880 -24.7880 -24.7879 -24.7879 -24.7875 -24.7875 -24.7872 -24.7872 -24.7510 -24.7510 -24.7509 -24.7509 -24.7501 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10.5385 10.5385 10.7277 10.7277 10.8355 10.8355 11.4034 11.4034 11.6139 11.6139 11.7385 11.7385 11.8498 11.8498 11.9083 11.9083 12.0818 12.0818 12.3149 12.3149 12.5328 12.5328 12.6076 12.6076 12.8358 12.8358 12.8908 12.8908 13.3256 13.3256 13.5105 13.5105 13.6004 13.6004 13.9492 13.9492 14.0646 14.0646 14.3321 14.3321 14.5670 14.5670 14.5963 14.5963 14.9279 14.9279 15.0520 15.0520 15.2095 15.2095 15.5514 15.5514 15.5722 15.5722 16.0191 16.0191 16.4270 16.4270 16.5110 16.5110 16.8448 16.8448 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 1.3320 ( 8165 PWs) bands (ev): -51.1389 -51.1389 -51.1388 -51.1388 -51.1388 -51.1388 -51.1388 -51.1388 -25.6251 -25.6251 -25.6250 -25.6250 -25.6248 -25.6248 -25.6247 -25.6247 -24.8381 -24.8381 -24.8379 -24.8379 -24.8377 -24.8377 -24.8376 -24.8376 -24.7537 -24.7537 -24.7536 -24.7536 -24.7533 -24.7533 -24.7532 -24.7532 -2.1101 -2.1101 -2.1011 -2.1011 -2.0926 -2.0926 -2.0868 -2.0868 -2.0825 -2.0825 -2.0756 -2.0756 -2.0655 -2.0655 -2.0541 -2.0541 -2.0520 -2.0520 -2.0501 -2.0501 -2.0457 -2.0457 -2.0420 -2.0420 -2.0401 -2.0401 -2.0380 -2.0380 -2.0333 -2.0333 -2.0281 -2.0281 -2.0221 -2.0221 -2.0166 -2.0166 -2.0052 -2.0052 -1.9992 -1.9992 -1.7034 -1.7034 -1.6825 -1.6825 -1.6601 -1.6601 -1.6423 -1.6423 -1.6385 -1.6385 -1.6345 -1.6345 -1.6160 -1.6160 -1.6113 -1.6113 -1.6036 -1.6036 -1.5984 -1.5984 -1.5886 -1.5886 -1.5758 -1.5758 -1.5743 -1.5743 -1.5622 -1.5622 -1.5485 -1.5485 -1.5462 -1.5462 -1.5317 -1.5317 -1.5101 -1.5101 -1.4950 -1.4950 -1.4840 -1.4840 -1.4732 -1.4732 -1.4556 -1.4556 -1.4309 -1.4309 -1.4207 -1.4207 -1.4120 -1.4120 -1.4005 -1.4005 -1.3714 -1.3714 -1.3683 -1.3683 -1.3634 -1.3634 -1.3605 -1.3605 5.3241 5.3241 5.8053 5.8053 6.5294 6.5294 6.8149 6.8149 7.4240 7.4240 7.5731 7.5731 8.2883 8.2883 8.8139 8.8139 9.5540 9.5540 9.7317 9.7317 9.7767 9.7767 10.2179 10.2179 10.3907 10.3907 10.4033 10.4033 10.8758 10.8758 10.9346 10.9346 11.0585 11.0585 11.1646 11.1646 11.2852 11.2852 11.3361 11.3361 11.4911 11.4911 11.5661 11.5661 12.1711 12.1711 12.4247 12.4247 13.0234 13.0234 13.1145 13.1145 13.4825 13.4825 13.5303 13.5303 13.5528 13.5528 13.9492 13.9492 14.1584 14.1584 14.2153 14.2153 14.2841 14.2841 14.7873 14.7873 14.8834 14.8834 15.2341 15.2341 15.2522 15.2522 15.3755 15.3755 15.3943 15.3943 15.5080 15.5080 15.9048 15.9048 16.0094 16.0094 16.0683 16.0683 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9812 0.9812 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.6651 ( 8156 PWs) bands (ev): -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -25.6386 -25.6386 -25.6385 -25.6385 -25.6383 -25.6383 -25.6383 -25.6383 -24.8601 -24.8601 -24.8599 -24.8599 -24.8596 -24.8596 -24.8596 -24.8596 -24.7494 -24.7494 -24.7494 -24.7494 -24.7491 -24.7491 -24.7491 -24.7491 -2.1137 -2.1137 -2.1056 -2.1056 -2.1006 -2.1006 -2.0909 -2.0909 -2.0862 -2.0862 -2.0773 -2.0773 -2.0722 -2.0722 -2.0621 -2.0621 -2.0598 -2.0598 -2.0582 -2.0582 -2.0534 -2.0534 -2.0478 -2.0478 -2.0458 -2.0458 -2.0427 -2.0427 -2.0384 -2.0384 -2.0344 -2.0344 -2.0266 -2.0266 -2.0230 -2.0230 -2.0094 -2.0094 -1.9998 -1.9998 -1.7157 -1.7157 -1.6945 -1.6945 -1.6718 -1.6718 -1.6530 -1.6530 -1.6476 -1.6476 -1.6428 -1.6428 -1.6233 -1.6233 -1.6195 -1.6195 -1.6128 -1.6128 -1.6033 -1.6033 -1.5936 -1.5936 -1.5749 -1.5749 -1.5722 -1.5722 -1.5607 -1.5607 -1.5455 -1.5455 -1.5423 -1.5423 -1.5229 -1.5229 -1.5006 -1.5006 -1.4921 -1.4921 -1.4777 -1.4777 -1.4615 -1.4615 -1.4362 -1.4362 -1.4059 -1.4059 -1.4024 -1.4024 -1.3896 -1.3896 -1.3713 -1.3713 -1.3578 -1.3578 -1.3343 -1.3343 -1.3291 -1.3291 -1.3232 -1.3232 6.6042 6.6042 6.8938 6.8938 7.3532 7.3532 7.6191 7.6191 8.0709 8.0709 8.2637 8.2637 8.7111 8.7111 8.7291 8.7291 9.3403 9.3403 9.4615 9.4615 9.8733 9.8733 9.9532 9.9532 10.1065 10.1065 10.2002 10.2002 10.3046 10.3046 10.4453 10.4453 10.4595 10.4595 10.6471 10.6471 10.7698 10.7698 11.2772 11.2772 11.5058 11.5058 11.7007 11.7007 12.0859 12.0859 12.4680 12.4680 13.2757 13.2757 13.3198 13.3198 13.3696 13.3696 13.3885 13.3885 13.4987 13.4987 13.7162 13.7162 13.7730 13.7730 14.4633 14.4633 14.4798 14.4798 14.5057 14.5057 14.5612 14.5612 14.7302 14.7302 14.9293 14.9293 15.2696 15.2696 15.7824 15.7824 15.8870 15.8870 15.9446 15.9446 16.1489 16.1489 16.2159 16.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8228 PWs) bands (ev): -51.1893 -51.1893 -51.1893 -51.1893 -51.1892 -51.1892 -51.1892 -51.1892 -25.5506 -25.5506 -25.5505 -25.5505 -25.5500 -25.5500 -25.5496 -25.5496 -24.8094 -24.8094 -24.8092 -24.8092 -24.8085 -24.8085 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6.2284 6.6655 6.6655 7.1480 7.1480 8.4154 8.4154 8.6244 8.6244 9.0201 9.0201 10.2289 10.2289 10.3115 10.3115 11.1117 11.1117 11.2866 11.2866 11.3814 11.3814 11.4969 11.4969 11.5695 11.5695 11.8440 11.8440 11.8859 11.8859 12.1034 12.1034 12.1287 12.1287 12.8275 12.8275 12.9102 12.9102 14.2791 14.2791 14.2933 14.2933 14.3133 14.3133 14.3393 14.3393 14.3690 14.3690 14.3842 14.3842 14.4239 14.4239 14.4425 14.4425 14.5405 14.5405 15.1197 15.1197 15.1840 15.1840 15.6107 15.6107 15.7760 15.7760 16.1160 16.1160 17.0694 17.0694 17.1540 17.1540 17.4129 17.4129 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 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0.0000 0.0000 0.0000 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 0.3330 ( 8214 PWs) bands (ev): -51.1840 -51.1840 -51.1840 -51.1840 -51.1839 -51.1839 -51.1839 -51.1839 -25.5548 -25.5548 -25.5546 -25.5546 -25.5541 -25.5541 -25.5538 -25.5538 -24.8044 -24.8044 -24.8042 -24.8042 -24.8035 -24.8035 -24.8030 -24.8030 -24.5854 -24.5854 -24.5853 -24.5853 -24.5850 -24.5850 -24.5849 -24.5849 -2.1705 -2.1705 -2.1618 -2.1618 -2.1394 -2.1394 -2.1319 -2.1319 -2.1188 -2.1188 -2.1076 -2.1076 -2.0960 -2.0960 -2.0829 -2.0829 -2.0805 -2.0805 -2.0680 -2.0680 -2.0620 -2.0620 -2.0490 -2.0490 -2.0444 -2.0444 -2.0410 -2.0410 -2.0374 -2.0374 -2.0276 -2.0276 -2.0191 -2.0191 -2.0149 -2.0149 -2.0031 -2.0031 -1.9982 -1.9982 -1.6340 -1.6340 -1.6303 -1.6303 -1.6163 -1.6163 -1.6142 -1.6142 -1.6092 -1.6092 -1.6059 -1.6059 -1.6001 -1.6001 -1.5967 -1.5967 -1.5910 -1.5910 -1.5854 -1.5854 -1.5821 -1.5821 -1.5783 -1.5783 -1.5746 -1.5746 -1.5700 -1.5700 -1.5635 -1.5635 -1.5599 -1.5599 -1.5563 -1.5563 -1.5490 -1.5490 -1.5416 -1.5416 -1.5372 -1.5372 -1.4760 -1.4760 -1.4624 -1.4624 -1.4610 -1.4610 -1.4532 -1.4532 -1.4466 -1.4466 -1.4400 -1.4400 -1.4319 -1.4319 -1.4262 -1.4262 -1.4154 -1.4154 -1.3998 -1.3998 2.3843 2.3843 2.8984 2.8984 3.1461 3.1461 3.6371 3.6371 5.3848 5.3848 5.4282 5.4282 5.8386 5.8386 6.4143 6.4143 6.8438 6.8438 7.3235 7.3235 8.6146 8.6146 8.8251 8.8251 9.2104 9.2104 10.4056 10.4056 10.4483 10.4483 11.1560 11.1560 11.3747 11.3747 11.4654 11.4654 11.6974 11.6974 11.7224 11.7224 12.0042 12.0042 12.0604 12.0604 12.1659 12.1659 12.2331 12.2331 12.8900 12.8900 12.9467 12.9467 14.0352 14.0352 14.0461 14.0461 14.0964 14.0964 14.1347 14.1347 14.2449 14.2449 14.2615 14.2615 14.3361 14.3361 14.4251 14.4251 14.6897 14.6897 15.2713 15.2713 15.2979 15.2979 15.7554 15.7554 15.9338 15.9338 16.1735 16.1735 17.2794 17.2794 17.4180 17.4180 17.5730 17.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.6660 ( 8214 PWs) bands (ev): -51.1701 -51.1701 -51.1701 -51.1701 -51.1700 -51.1700 -51.1700 -51.1700 -25.5692 -25.5692 -25.5690 -25.5690 -25.5686 -25.5686 -25.5684 -25.5684 -24.7918 -24.7918 -24.7916 -24.7916 -24.7912 -24.7912 -24.7908 -24.7908 -24.6693 -24.6693 -24.6693 -24.6693 -24.6687 -24.6687 -24.6687 -24.6687 -2.1302 -2.1302 -2.1247 -2.1247 -2.1111 -2.1111 -2.1038 -2.1038 -2.0804 -2.0804 -2.0737 -2.0737 -2.0613 -2.0613 -2.0554 -2.0554 -2.0532 -2.0532 -2.0427 -2.0427 -2.0352 -2.0352 -2.0305 -2.0305 -2.0284 -2.0284 -2.0232 -2.0232 -2.0184 -2.0184 -2.0153 -2.0153 -2.0148 -2.0148 -2.0114 -2.0114 -1.9981 -1.9981 -1.9959 -1.9959 -1.6433 -1.6433 -1.6380 -1.6380 -1.6208 -1.6208 -1.6159 -1.6159 -1.6106 -1.6106 -1.6085 -1.6085 -1.6016 -1.6016 -1.5953 -1.5953 -1.5915 -1.5915 -1.5862 -1.5862 -1.5826 -1.5826 -1.5774 -1.5774 -1.5748 -1.5748 -1.5727 -1.5727 -1.5678 -1.5678 -1.5608 -1.5608 -1.5517 -1.5517 -1.5470 -1.5470 -1.5359 -1.5359 -1.5307 -1.5307 -1.5025 -1.5025 -1.4973 -1.4973 -1.4858 -1.4858 -1.4784 -1.4784 -1.4687 -1.4687 -1.4613 -1.4613 -1.4536 -1.4536 -1.4479 -1.4479 -1.4428 -1.4428 -1.4043 -1.4043 3.0195 3.0195 3.5172 3.5172 3.7547 3.7547 4.2254 4.2254 5.9207 5.9207 6.0042 6.0042 6.3623 6.3623 6.9628 6.9628 7.3738 7.3738 7.8416 7.8416 9.1597 9.1597 9.3700 9.3700 9.7296 9.7296 10.7326 10.7326 10.8478 10.8478 11.2985 11.2985 11.5257 11.5257 11.6341 11.6341 12.0518 12.0518 12.1692 12.1692 12.3064 12.3064 12.3432 12.3432 12.4976 12.4976 12.5288 12.5288 12.9484 12.9484 12.9651 12.9651 13.5364 13.5364 13.5531 13.5531 13.7230 13.7230 13.7797 13.7797 14.1100 14.1100 14.1182 14.1182 14.2798 14.2798 14.5181 14.5181 14.9256 14.9256 15.5241 15.5241 15.5818 15.5818 16.0851 16.0851 16.1876 16.1876 16.2429 16.2429 16.9977 16.9977 17.5532 17.5532 17.5903 17.5903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9990 ( 8202 PWs) bands (ev): -51.1529 -51.1529 -51.1528 -51.1528 -51.1528 -51.1528 -51.1528 -51.1528 -25.5955 -25.5955 -25.5954 -25.5954 -25.5951 -25.5951 -25.5950 -25.5950 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6.7933 6.7933 6.9431 6.9431 7.2151 7.2151 7.8397 7.8397 8.2230 8.2230 8.6593 8.6593 9.8439 9.8439 10.0318 10.0318 10.3865 10.3865 10.8452 10.8452 11.2990 11.2990 11.5421 11.5421 11.5514 11.5514 11.6977 11.6977 11.7622 11.7622 11.9452 11.9452 12.1077 12.1077 12.1721 12.1721 12.6570 12.6570 12.6733 12.6733 12.8243 12.8243 12.9818 12.9818 13.3481 13.3481 13.4543 13.4543 13.6894 13.6894 13.7085 13.7085 14.1663 14.1663 14.2153 14.2153 14.4035 14.4035 14.8230 14.8230 14.8733 14.8733 15.1343 15.1343 15.2248 15.2248 15.4273 15.4273 15.8807 15.8807 16.2331 16.2331 16.2890 16.2890 16.5844 16.5844 16.8541 16.8541 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.3320 ( 8182 PWs) bands (ev): -51.1389 -51.1389 -51.1389 -51.1389 -51.1388 -51.1388 -51.1388 -51.1388 -25.6251 -25.6251 -25.6250 -25.6250 -25.6248 -25.6248 -25.6247 -25.6247 -24.8381 -24.8381 -24.8379 -24.8379 -24.8377 -24.8377 -24.8376 -24.8376 -24.7536 -24.7536 -24.7536 -24.7536 -24.7533 -24.7533 -24.7532 -24.7532 -2.1048 -2.1048 -2.0988 -2.0988 -2.0873 -2.0873 -2.0823 -2.0823 -2.0790 -2.0790 -2.0771 -2.0771 -2.0679 -2.0679 -2.0589 -2.0589 -2.0559 -2.0559 -2.0533 -2.0533 -2.0504 -2.0504 -2.0458 -2.0458 -2.0444 -2.0444 -2.0393 -2.0393 -2.0348 -2.0348 -2.0335 -2.0335 -2.0151 -2.0151 -2.0089 -2.0089 -2.0050 -2.0050 -1.9998 -1.9998 -1.6963 -1.6963 -1.6779 -1.6779 -1.6738 -1.6738 -1.6574 -1.6574 -1.6413 -1.6413 -1.6360 -1.6360 -1.6217 -1.6217 -1.6173 -1.6173 -1.5982 -1.5982 -1.5945 -1.5945 -1.5895 -1.5895 -1.5814 -1.5814 -1.5574 -1.5574 -1.5420 -1.5420 -1.5390 -1.5390 -1.5308 -1.5308 -1.5238 -1.5238 -1.5079 -1.5079 -1.5001 -1.5001 -1.4838 -1.4838 -1.4807 -1.4807 -1.4643 -1.4643 -1.4606 -1.4606 -1.4213 -1.4213 -1.4115 -1.4115 -1.3929 -1.3929 -1.3719 -1.3719 -1.3702 -1.3702 -1.3619 -1.3619 -1.3588 -1.3588 5.4922 5.4922 5.8866 5.8866 6.0881 6.0881 6.4459 6.4459 7.8965 7.8965 8.1604 8.1604 8.2916 8.2916 8.9063 8.9063 9.2248 9.2248 9.5257 9.5257 9.8272 9.8272 10.1725 10.1725 10.2050 10.2050 10.4294 10.4294 10.6955 10.6955 10.8197 10.8197 10.9825 10.9825 11.0393 11.0393 11.3662 11.3662 11.4508 11.4508 11.5095 11.5095 11.5499 11.5499 12.3412 12.3412 12.5071 12.5071 13.0835 13.0835 13.2090 13.2090 13.5220 13.5220 13.5629 13.5629 13.7725 13.7725 13.8484 13.8484 14.2125 14.2125 14.2976 14.2976 14.4905 14.4905 14.6584 14.6584 14.7858 14.7858 14.8159 14.8159 15.0948 15.0948 15.2636 15.2636 15.3238 15.3238 15.6512 15.6512 15.7153 15.7153 15.8708 15.8708 16.3991 16.3991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3861 0.3861 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 0.0000 0.0000 k = 0.3333 0.3333-1.6651 ( 8178 PWs) bands (ev): -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -51.1335 -25.6385 -25.6385 -25.6385 -25.6385 -25.6383 -25.6383 -25.6383 -25.6383 -24.8600 -24.8600 -24.8599 -24.8599 -24.8597 -24.8597 -24.8596 -24.8596 -24.7493 -24.7493 -24.7493 -24.7493 -24.7492 -24.7492 -24.7491 -24.7491 -2.1107 -2.1107 -2.1058 -2.1058 -2.0939 -2.0939 -2.0877 -2.0877 -2.0811 -2.0811 -2.0800 -2.0800 -2.0727 -2.0727 -2.0666 -2.0666 -2.0645 -2.0645 -2.0586 -2.0586 -2.0577 -2.0577 -2.0496 -2.0496 -2.0472 -2.0472 -2.0443 -2.0443 -2.0420 -2.0420 -2.0395 -2.0395 -2.0213 -2.0213 -2.0154 -2.0154 -2.0092 -2.0092 -2.0016 -2.0016 -1.7084 -1.7084 -1.6890 -1.6890 -1.6861 -1.6861 -1.6681 -1.6681 -1.6505 -1.6505 -1.6454 -1.6454 -1.6301 -1.6301 -1.6265 -1.6265 -1.6040 -1.6040 -1.6018 -1.6018 -1.5911 -1.5911 -1.5812 -1.5812 -1.5564 -1.5564 -1.5379 -1.5379 -1.5318 -1.5318 -1.5287 -1.5287 -1.5144 -1.5144 -1.5045 -1.5045 -1.4859 -1.4859 -1.4801 -1.4801 -1.4765 -1.4765 -1.4477 -1.4477 -1.4434 -1.4434 -1.4138 -1.4138 -1.3794 -1.3794 -1.3601 -1.3601 -1.3437 -1.3437 -1.3365 -1.3365 -1.3312 -1.3312 -1.3254 -1.3254 6.7150 6.7150 6.9532 6.9532 7.1224 7.1224 7.3605 7.3605 8.2952 8.2952 8.6229 8.6229 8.8283 8.8283 9.0368 9.0368 9.0941 9.0941 9.1944 9.1944 9.5722 9.5722 9.6764 9.6764 9.8275 9.8275 10.0511 10.0511 10.5367 10.5367 10.6551 10.6551 10.8126 10.8126 10.8265 10.8265 11.0192 11.0192 11.2962 11.2962 11.3569 11.3569 11.5922 11.5922 11.9485 11.9485 12.0583 12.0583 13.3432 13.3432 13.3540 13.3540 13.6041 13.6041 13.6952 13.6952 13.7410 13.7410 13.8869 13.8869 14.0183 14.0183 14.0433 14.0433 14.3295 14.3295 14.4764 14.4764 14.7813 14.7813 14.8323 14.8323 14.9790 14.9790 14.9890 14.9890 15.1573 15.1573 15.6495 15.6495 15.7061 15.7061 16.1283 16.1283 16.1969 16.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0772 ev ! total energy = -2292.49177262 Ry Harris-Foulkes estimate = -2292.49177262 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1053.59533535 Ry hartree contribution = 705.94523896 Ry xc contribution = -517.02865765 Ry ewald contribution = -1427.81273923 Ry smearing contrib. (-TS) = -0.00027935 Ry convergence has been achieved in 11 iterations Writing output data file V2Ga5.save init_run : 9.02s CPU 9.36s WALL ( 1 calls) electrons : 297.45s CPU 302.24s WALL ( 1 calls) Called by init_run: wfcinit : 8.23s CPU 8.43s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 258.26s CPU 260.24s WALL ( 11 calls) sum_band : 36.03s CPU 37.58s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.23s CPU 0.23s WALL ( 12 calls) newd : 2.81s CPU 4.10s WALL ( 12 calls) mix_rho : 0.14s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.17s WALL ( 414 calls) cegterg : 253.60s CPU 255.52s WALL ( 198 calls) Called by sum_band: sum_band:bec : 3.71s CPU 3.75s WALL ( 198 calls) addusdens : 1.47s CPU 2.59s WALL ( 11 calls) Called by *egterg: h_psi : 158.12s CPU 160.05s WALL ( 873 calls) s_psi : 16.85s CPU 16.86s WALL ( 873 calls) g_psi : 0.13s CPU 0.10s WALL ( 657 calls) cdiaghg : 66.96s CPU 67.08s WALL ( 855 calls) cegterg:over : 8.15s CPU 8.08s WALL ( 657 calls) cegterg:upda : 4.85s CPU 4.82s WALL ( 657 calls) cegterg:last : 2.16s CPU 2.16s WALL ( 198 calls) cdiaghg:chol : 3.18s CPU 3.17s WALL ( 855 calls) cdiaghg:inve : 2.72s CPU 2.71s WALL ( 855 calls) cdiaghg:para : 5.38s CPU 5.35s WALL ( 1710 calls) Called by h_psi: h_psi:vloc : 133.44s CPU 135.34s WALL ( 873 calls) h_psi:vnl : 24.50s CPU 24.51s WALL ( 873 calls) add_vuspsi : 12.93s CPU 12.84s WALL ( 873 calls) General routines calbec : 15.88s CPU 15.97s WALL ( 1071 calls) fft : 0.62s CPU 0.64s WALL ( 356 calls) ffts : 0.05s CPU 0.06s WALL ( 92 calls) fftw : 150.10s CPU 151.85s WALL ( 547388 calls) interpolate : 0.22s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 94.86s CPU 95.76s WALL ( 547836 calls) PWSCF : 5m17.67s CPU 5m26.52s WALL This run was terminated on: 21:19:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=