Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57:44 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 22 6 1056 628 100 Max 31 23 7 1065 648 107 Sum 1095 793 229 38129 23015 3683 bravais-lattice index = 14 lattice parameter (alat) = 5.2005 a.u. unit-cell volume = 395.1424 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 5.200526 celldm(2)= 1.609375 celldm(3)= 1.745640 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 1.609375 0.000000 ) a(3) = ( 0.000000 0.000000 1.745640 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.621359 -0.000000 ) b(3) = ( 0.000000 0.000000 0.572856 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Mo 14.00 95.94000 Mo( 1.00) Ir 17.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8046875 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1145712), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2291424), wk = 0.0088889 k( 4) = ( 0.0000000 0.1242718 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1242718 0.1145712), wk = 0.0177778 k( 6) = ( 0.0000000 0.1242718 0.2291424), wk = 0.0177778 k( 7) = ( 0.0000000 0.2485437 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2485437 0.1145712), wk = 0.0177778 k( 9) = ( 0.0000000 0.2485437 0.2291424), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1145712), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2291424), wk = 0.0177778 k( 13) = ( 0.1111111 0.1242718 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1242718 0.1145712), wk = 0.0355556 k( 15) = ( 0.1111111 0.1242718 0.2291424), wk = 0.0355556 k( 16) = ( 0.1111111 0.2485437 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2485437 0.1145712), wk = 0.0355556 k( 18) = ( 0.1111111 0.2485437 0.2291424), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1145712), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2291424), wk = 0.0177778 k( 22) = ( 0.2222222 0.1242718 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1242718 0.1145712), wk = 0.0355556 k( 24) = ( 0.2222222 0.1242718 0.2291424), wk = 0.0355556 k( 25) = ( 0.2222222 0.2485437 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2485437 0.1145712), wk = 0.0355556 k( 27) = ( 0.2222222 0.2485437 0.2291424), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1145712), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2291424), wk = 0.0177778 k( 31) = ( 0.3333333 0.1242718 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1242718 0.1145712), wk = 0.0355556 k( 33) = ( 0.3333333 0.1242718 0.2291424), wk = 0.0355556 k( 34) = ( 0.3333333 0.2485437 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2485437 0.1145712), wk = 0.0355556 k( 36) = ( 0.3333333 0.2485437 0.2291424), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1145712), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2291424), wk = 0.0177778 k( 40) = ( 0.4444444 0.1242718 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1242718 0.1145712), wk = 0.0355556 k( 42) = ( 0.4444444 0.1242718 0.2291424), wk = 0.0355556 k( 43) = ( 0.4444444 0.2485437 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2485437 0.1145712), wk = 0.0355556 k( 45) = ( 0.4444444 0.2485437 0.2291424), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 38129 G-vectors FFT dimensions: ( 30, 48, 54) Smooth grid: 23015 G-vectors FFT dimensions: ( 25, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 172, 74) NL pseudopotentials 0.18 Mb ( 86, 136) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1058) G-vector shells 0.00 Mb ( 524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 172, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.35 Mb ( 2880, 8) Initial potential from superposition of free atoms starting charge 61.99790, renormalised to 62.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 1.9 total cpu time spent up to now is 13.5 secs total energy = -729.61322033 Ry Harris-Foulkes estimate = -729.81750888 Ry estimated scf accuracy < 0.27404933 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 3.5 total cpu time spent up to now is 20.8 secs total energy = -729.41324866 Ry Harris-Foulkes estimate = -730.07128884 Ry estimated scf accuracy < 2.34456716 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-04, avg # of iterations = 3.5 total cpu time spent up to now is 27.6 secs total energy = -729.73344559 Ry Harris-Foulkes estimate = -729.76550389 Ry estimated scf accuracy < 0.12140656 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 32.3 secs total energy = -729.75016467 Ry Harris-Foulkes estimate = -729.75153059 Ry estimated scf accuracy < 0.00447823 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-06, avg # of iterations = 2.3 total cpu time spent up to now is 37.8 secs total energy = -729.75082206 Ry Harris-Foulkes estimate = -729.75106378 Ry estimated scf accuracy < 0.00074826 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.5 total cpu time spent up to now is 43.2 secs total energy = -729.75095357 Ry Harris-Foulkes estimate = -729.75097100 Ry estimated scf accuracy < 0.00007402 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.1 total cpu time spent up to now is 47.8 secs total energy = -729.75095902 Ry Harris-Foulkes estimate = -729.75096014 Ry estimated scf accuracy < 0.00000420 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 3.1 total cpu time spent up to now is 53.6 secs total energy = -729.75095990 Ry Harris-Foulkes estimate = -729.75095999 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-10, avg # of iterations = 2.1 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2869 PWs) bands (ev): -68.5371 -68.5371 -68.5168 -68.5168 -37.2926 -37.2926 -37.1798 -37.1798 -35.3671 -35.3671 -35.3084 -35.3084 -21.9926 -21.9926 -21.7622 -21.7622 -21.7314 -21.7314 -21.6834 -21.6834 -13.0511 -13.0511 -12.8079 -12.8079 -10.8021 -10.8021 -10.3531 -10.3531 -10.2355 -10.2355 -10.1625 -10.1625 14.6219 14.6219 16.9424 16.9424 17.4108 17.4108 18.0258 18.0258 18.0599 18.0599 20.6413 20.6413 20.9317 20.9317 21.0689 21.0689 21.5699 21.5699 21.6777 21.6777 21.6985 21.6985 22.3435 22.3435 22.4320 22.4320 22.6893 22.6893 22.7212 22.7212 23.2431 23.2431 24.4929 24.4929 25.9629 25.9629 26.2443 26.2443 26.5379 26.5379 26.9384 26.9384 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 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 0.1146 ( 2862 PWs) bands (ev): -68.5370 -68.5370 -68.5168 -68.5168 -37.2939 -37.2939 -37.1802 -37.1802 -35.3666 -35.3666 -35.3070 -35.3070 -21.9889 -21.9889 -21.7608 -21.7608 -21.7301 -21.7301 -21.6835 -21.6835 -13.0555 -13.0555 -12.8113 -12.8113 -10.8017 -10.8017 -10.3666 -10.3666 -10.2364 -10.2364 -10.1644 -10.1644 14.9765 14.9765 17.1461 17.1461 17.5782 17.5782 18.0653 18.0653 18.3185 18.3185 20.3152 20.3152 20.8873 20.8873 21.2350 21.2350 21.5534 21.5534 21.6937 21.6937 21.8154 21.8154 21.9593 21.9593 22.4103 22.4103 22.4937 22.4937 22.6780 22.6780 22.8951 22.8951 23.4769 23.4769 25.9924 25.9924 26.1968 26.1968 26.3201 26.3201 26.6875 26.6875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2291 ( 2858 PWs) bands (ev): -68.5370 -68.5370 -68.5168 -68.5168 -37.2961 -37.2961 -37.1808 -37.1808 -35.3657 -35.3657 -35.3049 -35.3049 -21.9827 -21.9827 -21.7586 -21.7586 -21.7281 -21.7281 -21.6835 -21.6835 -13.0627 -13.0627 -12.8168 -12.8168 -10.8008 -10.8008 -10.3885 -10.3885 -10.2379 -10.2379 -10.1674 -10.1674 15.8232 15.8232 17.1839 17.1839 17.9855 17.9855 18.2013 18.2013 18.9709 18.9709 19.6820 19.6820 20.7285 20.7285 20.8808 20.8808 21.1738 21.1738 21.4844 21.4844 21.8450 21.8450 22.0392 22.0392 22.2191 22.2191 22.4891 22.4891 22.5765 22.5765 22.9054 22.9054 23.0331 23.0331 24.7711 24.7711 25.0151 25.0151 25.4377 25.4377 26.3133 26.3133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1243-0.0000 ( 2874 PWs) bands (ev): -68.5351 -68.5351 -68.5188 -68.5188 -37.2829 -37.2829 -37.1918 -37.1918 -35.3606 -35.3606 -35.3131 -35.3131 -21.9749 -21.9749 -21.8050 -21.8050 -21.7078 -21.7078 -21.6773 -21.6773 -13.0331 -13.0331 -12.8364 -12.8364 -10.7663 -10.7663 -10.4149 -10.4149 -10.2118 -10.2118 -10.1642 -10.1642 15.0434 15.0434 16.8272 16.8272 17.5328 17.5328 17.5920 17.5920 18.9395 18.9395 19.7352 19.7352 20.8133 20.8133 21.1349 21.1349 21.2967 21.2967 21.5465 21.5465 21.6456 21.6456 22.2064 22.2064 22.3570 22.3570 23.0417 23.0417 23.3434 23.3434 23.7602 23.7602 24.0068 24.0068 25.9538 25.9538 26.1364 26.1364 26.3527 26.3527 26.6727 26.6727 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1243 0.1146 ( 2870 PWs) bands (ev): -68.5351 -68.5351 -68.5188 -68.5188 -37.2842 -37.2842 -37.1923 -37.1923 -35.3600 -35.3600 -35.3118 -35.3118 -21.9714 -21.9714 -21.8033 -21.8033 -21.7066 -21.7066 -21.6773 -21.6773 -13.0379 -13.0379 -12.8402 -12.8402 -10.7674 -10.7674 -10.4263 -10.4263 -10.2138 -10.2138 -10.1643 -10.1643 15.3747 15.3747 17.0032 17.0032 17.7158 17.7158 17.8329 17.8329 19.0384 19.0384 19.6469 19.6469 20.8569 20.8569 21.0383 21.0383 21.3135 21.3135 21.4356 21.4356 21.6823 21.6823 22.0623 22.0623 22.2671 22.2671 22.7640 22.7640 22.9612 22.9612 23.3566 23.3566 23.7735 23.7735 25.6398 25.6398 26.0770 26.0770 26.2676 26.2676 26.4983 26.4983 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1243 0.2291 ( 2871 PWs) bands (ev): -68.5351 -68.5351 -68.5188 -68.5188 -37.2863 -37.2863 -37.1933 -37.1933 -35.3591 -35.3591 -35.3096 -35.3096 -21.9657 -21.9657 -21.8006 -21.8006 -21.7046 -21.7046 -21.6772 -21.6772 -13.0457 -13.0457 -12.8462 -12.8462 -10.7692 -10.7692 -10.4448 -10.4448 -10.2168 -10.2168 -10.1647 -10.1647 16.1172 16.1172 17.1796 17.1796 18.1516 18.1516 18.3050 18.3050 19.2641 19.2641 19.5405 19.5405 20.2183 20.2183 20.8333 20.8333 21.2381 21.2381 21.4420 21.4420 21.6237 21.6237 21.8384 21.8384 22.0343 22.0343 22.4905 22.4905 22.7710 22.7710 22.9621 22.9621 23.8302 23.8302 24.6952 24.6952 24.9412 24.9412 25.1735 25.1735 26.4965 26.4965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2485-0.0000 ( 2890 PWs) bands (ev): -68.5301 -68.5301 -68.5238 -68.5238 -37.2567 -37.2567 -37.2219 -37.2219 -35.3444 -35.3444 -35.3264 -35.3264 -21.9287 -21.9287 -21.8680 -21.8680 -21.6865 -21.6865 -21.6743 -21.6743 -12.9808 -12.9808 -12.9057 -12.9057 -10.6700 -10.6700 -10.5400 -10.5400 -10.1841 -10.1841 -10.1696 -10.1696 16.0310 16.0310 16.6330 16.6330 17.6148 17.6148 17.8486 17.8486 18.7057 18.7057 19.0839 19.0839 20.7764 20.7764 20.9986 20.9986 21.1275 21.1275 21.2969 21.2969 21.6746 21.6746 21.7686 21.7686 22.2935 22.2935 23.1636 23.1636 23.3990 23.3990 24.7228 24.7228 25.1591 25.1591 25.3639 25.3639 25.6022 25.6022 25.8263 25.8263 26.7606 26.7606 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 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 0.2485 0.1146 ( 2889 PWs) bands (ev): -68.5301 -68.5301 -68.5239 -68.5239 -37.2578 -37.2578 -37.2227 -37.2227 -35.3436 -35.3436 -35.3253 -35.3253 -21.9257 -21.9257 -21.8657 -21.8657 -21.6856 -21.6856 -21.6739 -21.6739 -12.9858 -12.9858 -12.9102 -12.9102 -10.6747 -10.6747 -10.5484 -10.5484 -10.1848 -10.1848 -10.1685 -10.1685 16.3073 16.3073 16.8459 16.8459 17.8610 17.8610 18.0728 18.0728 18.7488 18.7488 19.1832 19.1832 20.5424 20.5424 20.7932 20.7932 21.1760 21.1760 21.3091 21.3091 21.5665 21.5665 21.9449 21.9449 22.3357 22.3357 22.9130 22.9130 23.1375 23.1375 23.9858 23.9858 24.8579 24.8579 25.2484 25.2484 25.5340 25.5340 25.8180 25.8180 26.4145 26.4145 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 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 0.2485 0.2291 ( 2875 PWs) bands (ev): -68.5300 -68.5300 -68.5239 -68.5239 -37.2593 -37.2593 -37.2239 -37.2239 -35.3423 -35.3423 -35.3233 -35.3233 -21.9209 -21.9209 -21.8619 -21.8619 -21.6842 -21.6842 -21.6732 -21.6732 -12.9940 -12.9940 -12.9175 -12.9175 -10.6822 -10.6822 -10.5619 -10.5619 -10.1857 -10.1857 -10.1672 -10.1672 16.8124 16.8124 17.2360 17.2360 18.3258 18.3258 18.6893 18.6893 18.8542 18.8542 19.4380 19.4380 19.9895 19.9895 20.5319 20.5319 21.1058 21.1058 21.3539 21.3539 21.6063 21.6063 21.8772 21.8772 22.0693 22.0693 22.3770 22.3770 22.5718 22.5718 23.1251 23.1251 24.6467 24.6467 24.8900 24.8900 25.2761 25.2761 25.3984 25.3984 26.1841 26.1841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 2859 PWs) bands (ev): -68.5349 -68.5349 -68.5147 -68.5147 -37.2808 -37.2808 -37.1679 -37.1679 -35.3729 -35.3729 -35.3141 -35.3141 -21.9859 -21.9859 -21.7656 -21.7656 -21.7608 -21.7608 -21.7133 -21.7133 -13.0665 -13.0665 -12.8315 -12.8315 -10.7908 -10.7908 -10.3605 -10.3605 -10.3173 -10.3173 -10.2270 -10.2270 14.9807 14.9807 17.2915 17.2915 17.7550 17.7550 18.0761 18.0761 18.2844 18.2844 20.4602 20.4602 20.6815 20.6815 20.9894 20.9894 21.4452 21.4452 21.6163 21.6163 21.6742 21.6742 22.2411 22.2411 22.4671 22.4671 22.7398 22.7398 22.8314 22.8314 22.9555 22.9555 23.6028 23.6028 26.1629 26.1629 26.3589 26.3589 26.5103 26.5103 26.9162 26.9162 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 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1146 ( 2864 PWs) bands (ev): -68.5349 -68.5349 -68.5147 -68.5147 -37.2820 -37.2820 -37.1683 -37.1683 -35.3723 -35.3723 -35.3132 -35.3132 -21.9824 -21.9824 -21.7641 -21.7641 -21.7597 -21.7597 -21.7141 -21.7141 -13.0699 -13.0699 -12.8340 -12.8340 -10.7898 -10.7898 -10.3732 -10.3732 -10.3176 -10.3176 -10.2279 -10.2279 15.3183 15.3183 17.4960 17.4960 17.9169 17.9169 18.2726 18.2726 18.3304 18.3304 20.1838 20.1838 20.6018 20.6018 20.7914 20.7914 21.3923 21.3923 21.4882 21.4882 21.7401 21.7401 22.0320 22.0320 22.4316 22.4316 22.6938 22.6938 22.7763 22.7763 22.9812 22.9812 23.2670 23.2670 25.4761 25.4761 26.1168 26.1168 26.2700 26.2700 26.9326 26.9326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2291 ( 2872 PWs) bands (ev): -68.5349 -68.5349 -68.5147 -68.5147 -37.2839 -37.2839 -37.1691 -37.1691 -35.3715 -35.3715 -35.3116 -35.3116 -21.9769 -21.9769 -21.7617 -21.7617 -21.7580 -21.7580 -21.7155 -21.7155 -13.0755 -13.0755 -12.8380 -12.8380 -10.7878 -10.7878 -10.3933 -10.3933 -10.3185 -10.3185 -10.2295 -10.2295 16.1447 16.1447 17.5435 17.5435 18.2633 18.2633 18.4407 18.4407 18.9457 18.9457 19.4920 19.4920 20.1297 20.1297 20.4769 20.4769 20.7840 20.7840 21.3811 21.3811 21.6736 21.6736 21.9576 21.9576 22.3495 22.3495 22.6864 22.6864 23.0261 23.0261 23.1846 23.1846 23.2921 23.2921 24.7442 24.7442 25.2626 25.2626 25.8794 25.8794 26.1634 26.1634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243-0.0000 ( 2871 PWs) bands (ev): -68.5330 -68.5330 -68.5166 -68.5166 -37.2711 -37.2711 -37.1797 -37.1797 -35.3665 -35.3665 -35.3191 -35.3191 -21.9696 -21.9696 -21.8121 -21.8121 -21.7351 -21.7351 -21.7051 -21.7051 -13.0484 -13.0484 -12.8584 -12.8584 -10.7577 -10.7577 -10.4284 -10.4284 -10.2843 -10.2843 -10.2272 -10.2272 15.3876 15.3876 17.1708 17.1708 17.7447 17.7447 17.9407 17.9407 19.0972 19.0972 19.7230 19.7230 20.4837 20.4837 20.7861 20.7861 21.2046 21.2046 21.3979 21.3979 21.7641 21.7641 22.1200 22.1200 22.3630 22.3630 23.0434 23.0434 23.1574 23.1574 23.4132 23.4132 23.7706 23.7706 25.9097 25.9097 26.0483 26.0483 26.2799 26.2799 26.8847 26.8847 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243 0.1146 ( 2875 PWs) bands (ev): -68.5330 -68.5330 -68.5166 -68.5166 -37.2722 -37.2722 -37.1803 -37.1803 -35.3660 -35.3660 -35.3181 -35.3181 -21.9665 -21.9665 -21.8109 -21.8109 -21.7341 -21.7341 -21.7054 -21.7054 -13.0521 -13.0521 -12.8612 -12.8612 -10.7584 -10.7584 -10.4382 -10.4382 -10.2868 -10.2868 -10.2260 -10.2260 15.6992 15.6992 17.3417 17.3417 17.9679 17.9679 18.1188 18.1188 19.1099 19.1099 19.5673 19.5673 20.4803 20.4803 20.7699 20.7699 21.0121 21.0121 21.3883 21.3883 21.8106 21.8106 21.9630 21.9630 22.4275 22.4275 22.6449 22.6449 22.9216 22.9216 23.2235 23.2235 23.7521 23.7521 25.2624 25.2624 25.8952 25.8952 26.2774 26.2774 26.5944 26.5944 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1243 0.2291 ( 2871 PWs) bands (ev): -68.5329 -68.5329 -68.5167 -68.5167 -37.2738 -37.2738 -37.1812 -37.1812 -35.3650 -35.3650 -35.3164 -35.3164 -21.9615 -21.9615 -21.8088 -21.8088 -21.7323 -21.7323 -21.7058 -21.7058 -13.0581 -13.0581 -12.8656 -12.8656 -10.7593 -10.7593 -10.4541 -10.4541 -10.2900 -10.2900 -10.2249 -10.2249 16.4219 16.4219 17.5192 17.5192 18.4419 18.4419 18.5223 18.5223 19.1247 19.1247 19.4083 19.4083 20.0190 20.0190 20.3387 20.3387 20.8441 20.8441 21.3954 21.3954 21.5378 21.5378 21.8308 21.8308 22.0820 22.0820 22.5095 22.5095 22.9088 22.9088 23.4560 23.4560 23.8826 23.8826 24.5722 24.5722 25.2835 25.2835 25.5771 25.5771 26.4258 26.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2485-0.0000 ( 2891 PWs) bands (ev): -68.5280 -68.5280 -68.5217 -68.5217 -37.2446 -37.2446 -37.2097 -37.2097 -35.3507 -35.3507 -35.3327 -35.3327 -21.9271 -21.9271 -21.8710 -21.8710 -21.7159 -21.7159 -21.7023 -21.7023 -12.9967 -12.9967 -12.9242 -12.9242 -10.6685 -10.6685 -10.5464 -10.5464 -10.2532 -10.2532 -10.2328 -10.2328 16.3634 16.3634 16.9830 16.9830 17.8677 17.8677 18.1687 18.1687 18.8014 18.8014 19.2955 19.2955 20.4184 20.4184 20.5557 20.5557 20.9866 20.9866 21.2875 21.2875 21.6124 21.6124 21.9244 21.9244 22.0224 22.0224 22.9745 22.9745 23.5989 23.5989 23.9514 23.9514 24.6573 24.6573 25.3277 25.3277 25.6787 25.6787 25.9776 25.9776 26.5070 26.5070 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 0.9897 0.9897 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 = 0.1111 0.2485 0.1146 ( 2875 PWs) bands (ev): -68.5279 -68.5279 -68.5217 -68.5217 -37.2453 -37.2453 -37.2103 -37.2103 -35.3499 -35.3499 -35.3316 -35.3316 -21.9247 -21.9247 -21.8692 -21.8692 -21.7152 -21.7152 -21.7018 -21.7018 -13.0006 -13.0006 -12.9276 -12.9276 -10.6728 -10.6728 -10.5543 -10.5543 -10.2529 -10.2529 -10.2308 -10.2308 16.6148 16.6148 17.1753 17.1753 18.0973 18.0973 18.3324 18.3324 18.8257 18.8257 19.3374 19.3374 20.2276 20.2276 20.5156 20.5156 20.9324 20.9324 21.2922 21.2922 21.6382 21.6382 21.9008 21.9008 22.1966 22.1966 22.8543 22.8543 23.0805 23.0805 23.2814 23.2814 24.6729 24.6729 25.3083 25.3083 25.4736 25.4736 26.0702 26.0702 26.4265 26.4265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2485 0.2291 ( 2873 PWs) bands (ev): -68.5279 -68.5279 -68.5217 -68.5217 -37.2468 -37.2468 -37.2114 -37.2114 -35.3487 -35.3487 -35.3301 -35.3301 -21.9209 -21.9209 -21.8663 -21.8663 -21.7141 -21.7141 -21.7011 -21.7011 -13.0069 -13.0069 -12.9331 -12.9331 -10.6797 -10.6797 -10.5669 -10.5669 -10.2523 -10.2523 -10.2281 -10.2281 17.0959 17.0959 17.5355 17.5355 18.5427 18.5427 18.6882 18.6882 19.0246 19.0246 19.3800 19.3800 19.9201 19.9201 20.3906 20.3906 20.8319 20.8319 21.0288 21.0288 21.3273 21.3273 21.5973 21.5973 22.2281 22.2281 22.4808 22.4808 22.7336 22.7336 23.1559 23.1559 24.7282 24.7282 25.2391 25.2391 25.3430 25.3430 25.8012 25.8012 26.1647 26.1647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 2851 PWs) bands (ev): -68.5294 -68.5294 -68.5092 -68.5092 -37.2512 -37.2512 -37.1376 -37.1376 -35.3876 -35.3876 -35.3290 -35.3290 -21.9705 -21.9705 -21.8470 -21.8470 -21.8164 -21.8164 -21.7303 -21.7303 -13.1116 -13.1116 -12.9000 -12.9000 -10.7635 -10.7635 -10.5129 -10.5129 -10.4719 -10.4719 -10.2807 -10.2807 15.9497 15.9497 18.0306 18.0306 18.1665 18.1665 18.6108 18.6108 18.8723 18.8723 19.8674 19.8674 20.1281 20.1281 20.5825 20.5825 21.0889 21.0889 21.3625 21.3625 21.5831 21.5831 21.6866 21.6866 22.0580 22.0580 22.6151 22.6151 23.3356 23.3356 23.7009 23.7009 23.7513 23.7513 25.5706 25.5706 26.1500 26.1500 26.3374 26.3374 26.7205 26.7205 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 0.0503 0.0503 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1146 ( 2853 PWs) bands (ev): -68.5294 -68.5294 -68.5092 -68.5092 -37.2515 -37.2515 -37.1382 -37.1382 -35.3870 -35.3870 -35.3287 -35.3287 -21.9681 -21.9681 -21.8458 -21.8458 -21.8172 -21.8172 -21.7312 -21.7312 -13.1126 -13.1126 -12.9000 -12.9000 -10.7608 -10.7608 -10.5130 -10.5130 -10.4755 -10.4755 -10.2845 -10.2845 16.2052 16.2052 18.0978 18.0978 18.3168 18.3168 18.6718 18.6718 18.8539 18.8539 19.6731 19.6731 20.0895 20.0895 20.2959 20.2959 20.7335 20.7335 21.1289 21.1289 21.5221 21.5221 21.8696 21.8696 22.3838 22.3838 22.8463 22.8463 23.2057 23.2057 23.7181 23.7181 23.7922 23.7922 24.9485 24.9485 26.0787 26.0787 26.4458 26.4458 26.8435 26.8435 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 0.0148 0.0148 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2291 ( 2877 PWs) bands (ev): -68.5294 -68.5294 -68.5093 -68.5093 -37.2522 -37.2522 -37.1394 -37.1394 -35.3863 -35.3863 -35.3284 -35.3284 -21.9641 -21.9641 -21.8436 -21.8436 -21.8188 -21.8188 -21.7329 -21.7329 -13.1143 -13.1143 -12.8999 -12.8999 -10.7563 -10.7563 -10.5134 -10.5134 -10.4813 -10.4813 -10.2909 -10.2909 16.8679 16.8679 18.2429 18.2429 18.4032 18.4032 18.7360 18.7360 18.9261 18.9261 19.1305 19.1305 19.7761 19.7761 19.9597 19.9597 20.2037 20.2037 21.1058 21.1058 21.5929 21.5929 21.8253 21.8253 22.2686 22.2686 23.0204 23.0204 23.6684 23.6684 23.9787 23.9787 24.1380 24.1380 25.0884 25.0884 25.6862 25.6862 26.0094 26.0094 26.7780 26.7780 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 0.3657 0.3657 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 = 0.2222 0.1243-0.0000 ( 2866 PWs) bands (ev): -68.5275 -68.5275 -68.5112 -68.5112 -37.2409 -37.2409 -37.1492 -37.1492 -35.3818 -35.3818 -35.3343 -35.3343 -21.9605 -21.9605 -21.8628 -21.8628 -21.8061 -21.8061 -21.7343 -21.7343 -13.0934 -13.0934 -12.9223 -12.9223 -10.7440 -10.7440 -10.5414 -10.5414 -10.4459 -10.4459 -10.2949 -10.2949 16.2877 16.2877 17.9338 17.9338 18.3126 18.3126 18.7766 18.7766 19.2223 19.2223 19.5903 19.5903 20.0501 20.0501 20.1591 20.1591 20.6439 20.6439 21.0443 21.0443 21.5419 21.5419 21.9948 21.9948 22.4493 22.4493 22.5825 22.5825 23.2618 23.2618 23.7737 23.7737 24.0150 24.0150 25.5527 25.5527 25.6431 25.6431 26.0480 26.0480 26.7608 26.7608 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1243 0.1146 ( 2870 PWs) bands (ev): -68.5275 -68.5275 -68.5112 -68.5112 -37.2413 -37.2413 -37.1498 -37.1498 -35.3812 -35.3812 -35.3340 -35.3340 -21.9587 -21.9587 -21.8621 -21.8621 -21.8065 -21.8065 -21.7344 -21.7344 -13.0945 -13.0945 -12.9226 -12.9226 -10.7436 -10.7436 -10.5439 -10.5439 -10.4468 -10.4468 -10.2960 -10.2960 16.4939 16.4939 18.0691 18.0691 18.3488 18.3488 18.8073 18.8073 19.0517 19.0517 19.4857 19.4857 19.9800 19.9800 20.1534 20.1534 20.7290 20.7290 21.0550 21.0550 21.4712 21.4712 21.7607 21.7607 22.3603 22.3603 22.8900 22.8900 23.2016 23.2016 23.7682 23.7682 24.0450 24.0450 24.9133 24.9133 25.6861 25.6861 26.2001 26.2001 26.8903 26.8903 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1243 0.2291 ( 2876 PWs) bands (ev): -68.5275 -68.5275 -68.5112 -68.5112 -37.2420 -37.2420 -37.1507 -37.1507 -35.3804 -35.3804 -35.3335 -35.3335 -21.9559 -21.9559 -21.8609 -21.8609 -21.8069 -21.8069 -21.7348 -21.7348 -13.0963 -13.0963 -12.9229 -12.9229 -10.7428 -10.7428 -10.5484 -10.5484 -10.4478 -10.4478 -10.2980 -10.2980 17.0116 17.0116 18.2070 18.2070 18.4724 18.4724 18.6824 18.6824 19.0254 19.0254 19.2206 19.2206 19.7434 19.7434 19.9687 19.9687 20.6595 20.6595 21.0070 21.0070 21.3059 21.3059 21.6003 21.6003 22.5005 22.5005 22.7125 22.7125 23.6637 23.6637 24.1612 24.1612 24.3410 24.3410 24.7514 24.7514 25.6489 25.6489 26.0732 26.0732 26.4360 26.4360 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 0.4504 0.4504 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 = 0.2222 0.2485-0.0000 ( 2871 PWs) bands (ev): -68.5224 -68.5224 -68.5163 -68.5163 -37.2133 -37.2133 -37.1785 -37.1785 -35.3666 -35.3666 -35.3484 -35.3484 -21.9337 -21.9337 -21.8977 -21.8977 -21.7801 -21.7801 -21.7512 -21.7512 -13.0438 -13.0438 -12.9784 -12.9784 -10.6888 -10.6888 -10.6083 -10.6083 -10.3909 -10.3909 -10.3332 -10.3332 17.1474 17.1474 17.8259 17.8259 18.5112 18.5112 18.7817 18.7817 19.1844 19.1844 19.4561 19.4561 19.8413 19.8413 20.1198 20.1198 20.4018 20.4018 20.8621 20.8621 21.2069 21.2069 21.8189 21.8189 22.5136 22.5136 22.5760 22.5760 23.3351 23.3351 23.6404 23.6404 24.5929 24.5929 25.2242 25.2242 25.6210 25.6210 26.0108 26.0108 26.6153 26.6153 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 0.8187 0.8187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2485 0.1146 ( 2871 PWs) bands (ev): -68.5225 -68.5225 -68.5162 -68.5162 -37.2139 -37.2139 -37.1789 -37.1789 -35.3661 -35.3661 -35.3481 -35.3481 -21.9332 -21.9332 -21.8975 -21.8975 -21.7795 -21.7795 -21.7503 -21.7503 -13.0449 -13.0449 -12.9792 -12.9792 -10.6919 -10.6919 -10.6134 -10.6134 -10.3881 -10.3881 -10.3309 -10.3309 17.2333 17.2333 17.8821 17.8821 18.4951 18.4951 18.6406 18.6406 19.2267 19.2267 19.4974 19.4974 19.8977 19.8977 20.1675 20.1675 20.5349 20.5349 20.8091 20.8091 21.3305 21.3305 21.8878 21.8878 22.2965 22.2965 22.6541 22.6541 23.0388 23.0388 23.5056 23.5056 24.5716 24.5716 25.3097 25.3097 25.5578 25.5578 26.0873 26.0873 26.9270 26.9270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2485 0.2291 ( 2872 PWs) bands (ev): -68.5224 -68.5224 -68.5162 -68.5162 -37.2146 -37.2146 -37.1798 -37.1798 -35.3653 -35.3653 -35.3474 -35.3474 -21.9325 -21.9325 -21.8972 -21.8972 -21.7786 -21.7786 -21.7490 -21.7490 -13.0468 -13.0468 -12.9805 -12.9805 -10.6968 -10.6968 -10.6213 -10.6213 -10.3836 -10.3836 -10.3273 -10.3273 17.4364 17.4364 17.9857 17.9857 18.3966 18.3966 18.6885 18.6885 19.2216 19.2216 19.5785 19.5785 19.7923 19.7923 20.1740 20.1740 20.3848 20.3848 20.7717 20.7717 21.3794 21.3794 21.8511 21.8511 22.0917 22.0917 22.8931 22.8931 23.1565 23.1565 23.5506 23.5506 25.0387 25.0387 25.5024 25.5024 25.7086 25.7086 26.0424 26.0424 26.5879 26.5879 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2860 PWs) bands (ev): -68.5232 -68.5232 -68.5031 -68.5031 -37.2173 -37.2173 -37.1032 -37.1032 -35.4047 -35.4047 -35.3459 -35.3459 -21.9752 -21.9752 -21.9167 -21.9167 -21.9106 -21.9106 -21.7155 -21.7155 -13.1746 -13.1746 -12.9938 -12.9938 -10.7587 -10.7587 -10.6864 -10.6864 -10.6481 -10.6481 -10.2667 -10.2667 17.2085 17.2085 18.0436 18.0436 18.7813 18.7813 19.1489 19.1489 19.1990 19.1990 19.4198 19.4198 19.5333 19.5333 20.1781 20.1781 20.7045 20.7045 21.0226 21.0226 21.1675 21.1675 21.5028 21.5028 22.5675 22.5675 22.8710 22.8710 23.2610 23.2610 24.4802 24.4802 25.1756 25.1756 25.8243 25.8243 25.9958 25.9958 26.1032 26.1032 26.8571 26.8571 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 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 = 0.3333-0.0000 0.1146 ( 2870 PWs) bands (ev): -68.5232 -68.5232 -68.5031 -68.5031 -37.2169 -37.2169 -37.1039 -37.1039 -35.4041 -35.4041 -35.3467 -35.3467 -21.9743 -21.9743 -21.9165 -21.9165 -21.9116 -21.9116 -21.7173 -21.7173 -13.1731 -13.1731 -12.9909 -12.9909 -10.7563 -10.7563 -10.6825 -10.6825 -10.6474 -10.6474 -10.2697 -10.2697 17.2248 17.2248 18.0494 18.0494 18.2880 18.2880 18.7937 18.7937 19.0132 19.0132 19.2925 19.2925 19.9272 19.9272 20.3498 20.3498 20.5880 20.5880 20.9213 20.9213 21.5003 21.5003 21.9058 21.9058 22.3115 22.3115 22.8147 22.8147 23.8282 23.8282 24.5494 24.5494 25.0863 25.0863 25.7813 25.7813 25.9163 25.9163 26.4864 26.4864 27.0135 27.0135 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 0.0000 0.0000 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 = 0.3333-0.0000 0.2291 ( 2884 PWs) bands (ev): -68.5232 -68.5232 -68.5032 -68.5032 -37.2159 -37.2159 -37.1053 -37.1053 -35.4032 -35.4032 -35.3478 -35.3478 -21.9729 -21.9729 -21.9184 -21.9184 -21.9110 -21.9110 -21.7203 -21.7203 -13.1706 -13.1706 -12.9862 -12.9862 -10.7527 -10.7527 -10.6759 -10.6759 -10.6461 -10.6461 -10.2748 -10.2748 17.3747 17.3747 17.8479 17.8479 18.1310 18.1310 18.3946 18.3946 18.4955 18.4955 18.9803 18.9803 20.0295 20.0295 20.3244 20.3244 20.9306 20.9306 21.1278 21.1278 21.7336 21.7336 21.9744 21.9744 22.4195 22.4195 22.6969 22.6969 24.5906 24.5906 25.0694 25.0694 25.6352 25.6352 25.7835 25.7835 26.0114 26.0114 26.3292 26.3292 27.1878 27.1878 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 0.0000 0.0000 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 0.1243-0.0000 ( 2869 PWs) bands (ev): -68.5213 -68.5213 -68.5050 -68.5050 -37.2065 -37.2065 -37.1142 -37.1142 -35.3993 -35.3993 -35.3517 -35.3517 -21.9792 -21.9792 -21.9405 -21.9405 -21.8723 -21.8723 -21.7288 -21.7288 -13.1567 -13.1567 -13.0104 -13.0104 -10.7765 -10.7765 -10.7140 -10.7140 -10.5727 -10.5727 -10.2886 -10.2886 17.3544 17.3544 18.2950 18.2950 18.8542 18.8542 19.0102 19.0102 19.2499 19.2499 19.3601 19.3601 19.5592 19.5592 20.1389 20.1389 20.5229 20.5229 20.8177 20.8177 21.2631 21.2631 21.6050 21.6050 22.4497 22.4497 22.8691 22.8691 23.2199 23.2199 24.6516 24.6516 24.9510 24.9510 25.4052 25.4052 25.9866 25.9866 26.1925 26.1925 26.5522 26.5522 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 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 0.1243 0.1146 ( 2874 PWs) bands (ev): -68.5213 -68.5213 -68.5050 -68.5050 -37.2061 -37.2061 -37.1148 -37.1148 -35.3988 -35.3988 -35.3523 -35.3523 -21.9798 -21.9798 -21.9409 -21.9409 -21.8718 -21.8718 -21.7299 -21.7299 -13.1551 -13.1551 -13.0078 -13.0078 -10.7758 -10.7758 -10.7123 -10.7123 -10.5692 -10.5692 -10.2899 -10.2899 17.2441 17.2441 18.0887 18.0887 18.4381 18.4381 18.9236 18.9236 19.0793 19.0793 19.3521 19.3521 19.7162 19.7162 19.9962 19.9962 20.7595 20.7595 21.0352 21.0352 21.3234 21.3234 21.8852 21.8852 22.4528 22.4528 23.0945 23.0945 23.6481 23.6481 24.5837 24.5837 24.9732 24.9732 25.4402 25.4402 25.9439 25.9439 26.3309 26.3309 26.7870 26.7870 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 0.7198 0.7198 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 0.1243 0.2291 ( 2878 PWs) bands (ev): -68.5213 -68.5213 -68.5051 -68.5051 -37.2053 -37.2053 -37.1158 -37.1158 -35.3980 -35.3980 -35.3532 -35.3532 -21.9807 -21.9807 -21.9419 -21.9419 -21.8709 -21.8709 -21.7316 -21.7316 -13.1525 -13.1525 -13.0035 -13.0035 -10.7747 -10.7747 -10.7098 -10.7098 -10.5633 -10.5633 -10.2922 -10.2922 17.1914 17.1914 17.7929 17.7929 18.0669 18.0669 18.4150 18.4150 18.9578 18.9578 19.3875 19.3875 19.6753 19.6753 20.0267 20.0267 20.7494 20.7494 21.3349 21.3349 21.6566 21.6566 21.9200 21.9200 22.9575 22.9575 23.2814 23.2814 24.4915 24.4915 24.7961 24.7961 25.2373 25.2373 25.7345 25.7345 26.0440 26.0440 26.4128 26.4128 26.6418 26.6418 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 0.0000 0.0000 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 0.2485-0.0000 ( 2873 PWs) bands (ev): -68.5163 -68.5163 -68.5100 -68.5100 -37.1781 -37.1781 -37.1428 -37.1428 -35.3849 -35.3849 -35.3667 -35.3667 -21.9777 -21.9777 -21.9628 -21.9628 -21.8185 -21.8185 -21.7661 -21.7661 -13.1105 -13.1105 -13.0545 -13.0545 -10.7795 -10.7795 -10.7476 -10.7476 -10.4571 -10.4571 -10.3542 -10.3542 17.7894 17.7894 18.3928 18.3928 18.7307 18.7307 18.9212 18.9212 19.3058 19.3058 19.5168 19.5168 19.7526 19.7526 20.1162 20.1162 20.5052 20.5052 20.7205 20.7205 21.0234 21.0234 21.3214 21.3214 22.5205 22.5205 22.6460 22.6460 23.2328 23.2328 24.0570 24.0570 25.0885 25.0885 25.3680 25.3680 25.9373 25.9373 26.4119 26.4119 26.5390 26.5390 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 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 0.2485 0.1146 ( 2867 PWs) bands (ev): -68.5162 -68.5162 -68.5100 -68.5100 -37.1778 -37.1778 -37.1430 -37.1430 -35.3847 -35.3847 -35.3669 -35.3669 -21.9795 -21.9795 -21.9642 -21.9642 -21.8174 -21.8174 -21.7656 -21.7656 -13.1087 -13.1087 -13.0524 -13.0524 -10.7796 -10.7796 -10.7481 -10.7481 -10.4530 -10.4530 -10.3522 -10.3522 17.5280 17.5280 18.1316 18.1316 18.2973 18.2973 18.6037 18.6037 19.2729 19.2729 19.5299 19.5299 19.8579 19.8579 20.0606 20.0606 20.5774 20.5774 21.1236 21.1236 21.4205 21.4205 21.9035 21.9035 22.5350 22.5350 22.9647 22.9647 23.4116 23.4116 24.1058 24.1058 25.0886 25.0886 25.6089 25.6089 25.9296 25.9296 26.2647 26.2647 26.7935 26.7935 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 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 0.2485 0.2291 ( 2877 PWs) bands (ev): -68.5162 -68.5162 -68.5101 -68.5101 -37.1776 -37.1776 -37.1435 -37.1435 -35.3845 -35.3845 -35.3673 -35.3673 -21.9824 -21.9824 -21.9664 -21.9664 -21.8156 -21.8156 -21.7648 -21.7648 -13.1058 -13.1058 -13.0489 -13.0489 -10.7799 -10.7799 -10.7489 -10.7489 -10.4464 -10.4464 -10.3492 -10.3492 17.2849 17.2849 17.7865 17.7865 17.9166 17.9166 18.2314 18.2314 19.0588 19.0588 19.2999 19.2999 19.6796 19.6796 19.9355 19.9355 21.1515 21.1515 21.6351 21.6351 22.0505 22.0505 22.3071 22.3071 23.0428 23.0428 23.5269 23.5269 23.7301 23.7301 24.2803 24.2803 25.5353 25.5353 25.8668 25.8668 26.1006 26.1006 26.1959 26.1959 26.8756 26.8756 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 0.9999 0.9999 0.0062 0.0062 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 = 0.4444-0.0000-0.0000 ( 2872 PWs) bands (ev): -68.5191 -68.5191 -68.4991 -68.4991 -37.1953 -37.1953 -37.0805 -37.0805 -35.4159 -35.4159 -35.3571 -35.3571 -22.0199 -22.0199 -21.9731 -21.9731 -21.9186 -21.9186 -21.7046 -21.7046 -13.2230 -13.2230 -13.0645 -13.0645 -10.8497 -10.8497 -10.7529 -10.7529 -10.6928 -10.6928 -10.2526 -10.2526 18.0906 18.0906 18.1592 18.1592 18.6357 18.6357 18.7714 18.7714 19.1192 19.1192 19.2691 19.2691 19.7045 19.7045 20.1123 20.1123 20.3716 20.3716 20.9299 20.9299 21.1479 21.1479 22.0607 22.0607 22.6470 22.6470 22.7900 22.7900 23.5074 23.5074 24.8787 24.8787 25.6334 25.6334 25.7761 25.7761 26.5612 26.5612 27.0178 27.0178 27.2818 27.2818 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 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 = 0.4444-0.0000 0.1146 ( 2869 PWs) bands (ev): -68.5191 -68.5191 -68.4991 -68.4991 -37.1939 -37.1939 -37.0814 -37.0814 -35.4153 -35.4153 -35.3583 -35.3583 -22.0195 -22.0195 -21.9766 -21.9766 -21.9170 -21.9170 -21.7071 -21.7071 -13.2200 -13.2200 -13.0597 -13.0597 -10.8476 -10.8476 -10.7503 -10.7503 -10.6861 -10.6861 -10.2540 -10.2540 17.8685 17.8685 17.9766 17.9766 18.1097 18.1097 18.4310 18.4310 18.6665 18.6665 18.8209 18.8209 20.2480 20.2480 20.5313 20.5313 20.7020 20.7020 20.9898 20.9898 21.7393 21.7393 21.9828 21.9828 22.6910 22.6910 22.7475 22.7475 24.4698 24.4698 25.0172 25.0172 25.8326 25.8326 25.9882 25.9882 26.6616 26.6616 27.1483 27.1483 27.2326 27.2326 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 0.0000 0.0000 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 = 0.4444-0.0000 0.2291 ( 2870 PWs) bands (ev): -68.5190 -68.5190 -68.4991 -68.4991 -37.1918 -37.1918 -37.0828 -37.0828 -35.4143 -35.4143 -35.3603 -35.3603 -22.0184 -22.0184 -21.9825 -21.9825 -21.9145 -21.9145 -21.7112 -21.7112 -13.2150 -13.2150 -13.0518 -13.0518 -10.8442 -10.8442 -10.7459 -10.7459 -10.6753 -10.6753 -10.2566 -10.2566 17.4323 17.4323 17.5939 17.5939 17.7034 17.7034 18.0562 18.0562 18.3468 18.3468 18.5406 18.5406 20.0387 20.0387 20.7901 20.7901 21.3404 21.3404 21.7356 21.7356 21.9094 21.9094 22.3022 22.3022 22.5807 22.5807 23.0052 23.0052 25.2527 25.2527 25.5816 25.5816 25.9612 25.9612 26.7967 26.7967 26.9381 26.9381 27.3367 27.3367 27.5333 27.5333 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 0.0000 0.0000 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 = 0.4444 0.1243-0.0000 ( 2866 PWs) bands (ev): -68.5172 -68.5172 -68.5010 -68.5010 -37.1839 -37.1839 -37.0912 -37.0912 -35.4108 -35.4108 -35.3631 -35.3631 -22.0247 -22.0247 -21.9921 -21.9921 -21.8836 -21.8836 -21.7205 -21.7205 -13.2056 -13.2056 -13.0772 -13.0772 -10.8588 -10.8588 -10.8059 -10.8059 -10.5967 -10.5967 -10.2750 -10.2750 18.0560 18.0560 18.1237 18.1237 18.6936 18.6936 18.9127 18.9127 19.1038 19.1038 19.2949 19.2949 19.6501 19.6501 20.0002 20.0002 20.5306 20.5306 21.0681 21.0681 21.3653 21.3653 21.8395 21.8395 22.3424 22.3424 22.9729 22.9729 23.3277 23.3277 25.1443 25.1443 25.2669 25.2669 25.6217 25.6217 25.8778 25.8778 27.0518 27.0518 27.5911 27.5911 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 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 = 0.4444 0.1243 0.1146 ( 2878 PWs) bands (ev): -68.5172 -68.5172 -68.5010 -68.5010 -37.1829 -37.1829 -37.0919 -37.0919 -35.4104 -35.4104 -35.3643 -35.3643 -22.0256 -22.0256 -21.9946 -21.9946 -21.8826 -21.8826 -21.7223 -21.7223 -13.2024 -13.2024 -13.0727 -13.0727 -10.8571 -10.8571 -10.8026 -10.8026 -10.5912 -10.5912 -10.2753 -10.2753 17.5447 17.5447 17.7984 17.7984 18.2419 18.2419 18.6339 18.6339 19.1871 19.1871 19.3455 19.3455 19.5209 19.5209 19.8440 19.8440 20.5965 20.5965 21.4440 21.4440 21.7783 21.7783 22.3128 22.3128 22.7595 22.7595 23.2290 23.2290 24.0607 24.0607 25.1017 25.1017 25.5149 25.5149 25.8717 25.8717 26.1730 26.1730 26.8863 26.8863 27.5183 27.5183 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 0.0000 0.0000 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 = 0.4444 0.1243 0.2291 ( 2868 PWs) bands (ev): -68.5171 -68.5171 -68.5010 -68.5010 -37.1810 -37.1810 -37.0928 -37.0928 -35.4096 -35.4096 -35.3660 -35.3660 -22.0270 -22.0270 -21.9986 -21.9986 -21.8807 -21.8807 -21.7251 -21.7251 -13.1971 -13.1971 -13.0653 -13.0653 -10.8542 -10.8542 -10.7973 -10.7973 -10.5821 -10.5821 -10.2757 -10.2757 17.1180 17.1180 17.4450 17.4450 17.6553 17.6553 17.9479 17.9479 19.0584 19.0584 19.3719 19.3719 19.5208 19.5208 19.8891 19.8891 20.7530 20.7530 21.7228 21.7228 22.1160 22.1160 22.9489 22.9489 23.6041 23.6041 23.9261 23.9261 24.8572 24.8572 25.2710 25.2710 25.9076 25.9076 26.4086 26.4086 26.6587 26.6587 27.0040 27.0040 27.3387 27.3387 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 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 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 = 0.4444 0.2485-0.0000 ( 2862 PWs) bands (ev): -68.5122 -68.5122 -68.5060 -68.5060 -37.1547 -37.1547 -37.1192 -37.1192 -35.3969 -35.3969 -35.3787 -35.3787 -22.0268 -22.0268 -22.0149 -22.0149 -21.8232 -21.8232 -21.7639 -21.7639 -13.1621 -13.1621 -13.1129 -13.1129 -10.8647 -10.8647 -10.8455 -10.8455 -10.4614 -10.4614 -10.3458 -10.3458 18.0713 18.0713 18.1351 18.1351 18.4868 18.4868 18.6132 18.6132 19.4847 19.4847 19.6179 19.6179 20.0296 20.0296 20.2013 20.2013 20.4416 20.4416 20.9271 20.9271 21.3082 21.3082 21.7094 21.7094 22.2667 22.2667 22.6795 22.6795 23.2487 23.2487 24.1082 24.1082 25.3823 25.3823 25.5311 25.5311 26.3225 26.3225 27.5962 27.5962 27.6563 27.6563 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 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 = 0.4444 0.2485 0.1146 ( 2870 PWs) bands (ev): -68.5122 -68.5122 -68.5060 -68.5060 -37.1542 -37.1542 -37.1194 -37.1194 -35.3970 -35.3970 -35.3793 -35.3793 -22.0292 -22.0292 -22.0172 -22.0172 -21.8223 -21.8223 -21.7640 -21.7640 -13.1586 -13.1586 -13.1090 -13.1090 -10.8630 -10.8630 -10.8432 -10.8432 -10.4569 -10.4569 -10.3434 -10.3434 17.5706 17.5706 17.8034 17.8034 18.1559 18.1559 18.3550 18.3550 19.1451 19.1451 19.3238 19.3238 19.7240 19.7240 20.0602 20.0602 20.6311 20.6311 21.6768 21.6768 22.0132 22.0132 22.4954 22.4954 22.8890 22.8890 23.3263 23.3263 23.6914 23.6914 24.3524 24.3524 25.3347 25.3347 25.6885 25.6885 26.3231 26.3231 27.2863 27.2863 27.5800 27.5800 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 0.0962 0.0962 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 = 0.4444 0.2485 0.2291 ( 2888 PWs) bands (ev): -68.5122 -68.5122 -68.5061 -68.5061 -37.1534 -37.1534 -37.1197 -37.1197 -35.3971 -35.3971 -35.3805 -35.3805 -22.0330 -22.0330 -22.0211 -22.0211 -21.8208 -21.8208 -21.7643 -21.7643 -13.1529 -13.1529 -13.1027 -13.1027 -10.8603 -10.8603 -10.8397 -10.8397 -10.4496 -10.4496 -10.3396 -10.3396 17.0976 17.0976 17.3957 17.3957 17.6770 17.6770 17.8278 17.8278 18.8866 18.8866 19.0820 19.0820 19.3904 19.3904 19.6362 19.6362 21.5156 21.5156 22.5952 22.5952 22.8813 22.8813 23.2912 23.2912 23.7213 23.7213 24.1787 24.1787 24.5892 24.5892 24.8070 24.8070 25.5687 25.5687 25.9951 25.9951 26.6220 26.6220 26.7987 26.7987 27.3615 27.3615 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 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 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 23.6609 ev ! total energy = -729.75095994 Ry Harris-Foulkes estimate = -729.75095995 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.32174797 Ry hartree contribution = 95.20694615 Ry xc contribution = -115.56286225 Ry ewald contribution = -603.07311793 Ry smearing contrib. (-TS) = -0.00017794 Ry convergence has been achieved in 9 iterations Writing output data file MoIr.save init_run : 1.70s CPU 1.77s WALL ( 1 calls) electrons : 53.54s CPU 54.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.53s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.47s CPU 46.32s WALL ( 10 calls) sum_band : 7.48s CPU 7.61s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.60s CPU 0.61s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 945 calls) cegterg : 43.90s CPU 44.56s WALL ( 450 calls) Called by sum_band: sum_band:bec : 2.06s CPU 1.98s WALL ( 450 calls) addusdens : 0.28s CPU 0.30s WALL ( 10 calls) Called by *egterg: h_psi : 26.22s CPU 26.91s WALL ( 1645 calls) s_psi : 2.40s CPU 2.26s WALL ( 1645 calls) g_psi : 0.04s CPU 0.05s WALL ( 1150 calls) cdiaghg : 13.12s CPU 12.70s WALL ( 1555 calls) cegterg:over : 1.23s CPU 1.41s WALL ( 1150 calls) cegterg:upda : 0.80s CPU 0.95s WALL ( 1150 calls) cegterg:last : 0.30s CPU 0.43s WALL ( 450 calls) cdiaghg:chol : 0.72s CPU 0.73s WALL ( 1555 calls) cdiaghg:inve : 0.49s CPU 0.46s WALL ( 1555 calls) cdiaghg:para : 0.75s CPU 0.83s WALL ( 3110 calls) Called by h_psi: h_psi:vloc : 21.73s CPU 22.52s WALL ( 1645 calls) h_psi:vnl : 4.40s CPU 4.33s WALL ( 1645 calls) add_vuspsi : 2.28s CPU 2.33s WALL ( 1645 calls) General routines calbec : 2.74s CPU 2.60s WALL ( 2095 calls) fft : 0.05s CPU 0.05s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 24.80s CPU 25.58s WALL ( 402576 calls) interpolate : 0.03s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 9.40s CPU 9.83s WALL ( 402960 calls) PWSCF : 0m59.42s CPU 1m 2.33s WALL This run was terminated on: 19:58:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=