Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 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 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 49 49 13 2225 2225 317 Max 50 50 14 2232 2232 326 Sum 3569 3569 981 160467 160467 23127 bravais-lattice index = 14 lattice parameter (alat) = 11.8297 a.u. unit-cell volume = 1655.4631 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 224.00 number of Kohn-Sham states= 268 kinetic-energy cutoff = 80.0000 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)= 11.829685 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 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 Co 17.00 58.93320 Co( 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 = 5 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 6 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 7 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(13) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(15) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 16 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 [-1,0,0] -2C4 -7 -8 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 4 -4 180 deg rotation - cart. axis [1,0,0] 2C2'-2C2' 2 -2 3 -3 180 deg rotation - cart. axis [0,0,1] 2C2''-2C2' 5 6 -6 -5 180 deg rotation - cart. axis [0,1,1] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [-1,0,0] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [-1,0,0] E s_h -s_h 12 -12 inv. 180 deg rotation - cart. axis [1,0,0] 2s_v-2s_v 10 -10 11 -11 inv. 180 deg rotation - cart. axis [0,0,1] 2s_d-2s_d 13 14 -14 -13 inv. 180 deg rotation - cart. axis [0,1,1] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 15) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 15) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 18) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0625000 Dense grid: 160467 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.36 Mb ( 578, 268) NL pseudopotentials 2.40 Mb ( 289, 544) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2227) G-vector shells 0.00 Mb ( 608) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.45 Mb ( 578, 1072) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 4.45 Mb ( 544, 2, 268) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 223.96631, renormalised to 224.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 94.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 67.1 secs total energy = -3175.66498591 Ry Harris-Foulkes estimate = -3177.35264483 Ry estimated scf accuracy < 2.20026887 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 3.5 total cpu time spent up to now is 105.1 secs total energy = -3172.01773820 Ry Harris-Foulkes estimate = -3179.41089753 Ry estimated scf accuracy < 39.01261248 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 140.5 secs total energy = -3176.37225554 Ry Harris-Foulkes estimate = -3176.96822416 Ry estimated scf accuracy < 3.50590151 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 166.9 secs total energy = -3176.58413419 Ry Harris-Foulkes estimate = -3176.61013482 Ry estimated scf accuracy < 0.14669375 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-05, avg # of iterations = 1.9 total cpu time spent up to now is 191.8 secs total energy = -3176.58950288 Ry Harris-Foulkes estimate = -3176.59339293 Ry estimated scf accuracy < 0.02063518 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-06, avg # of iterations = 3.0 total cpu time spent up to now is 219.2 secs total energy = -3176.59115931 Ry Harris-Foulkes estimate = -3176.59127168 Ry estimated scf accuracy < 0.00024561 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.2 total cpu time spent up to now is 256.6 secs total energy = -3176.59123844 Ry Harris-Foulkes estimate = -3176.59127510 Ry estimated scf accuracy < 0.00016500 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 1.6 total cpu time spent up to now is 281.1 secs total energy = -3176.59125452 Ry Harris-Foulkes estimate = -3176.59125477 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 3.0 total cpu time spent up to now is 321.1 secs total energy = -3176.59125480 Ry Harris-Foulkes estimate = -3176.59125485 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.1 total cpu time spent up to now is 344.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20005 PWs) bands (ev): -79.2087 -79.2087 -79.2087 -79.2087 -79.2031 -79.2031 -79.2031 -79.2031 -44.9192 -44.9192 -44.9190 -44.9190 -44.9033 -44.9033 -44.9030 -44.9030 -43.2287 -43.2287 -43.2284 -43.2284 -43.2117 -43.2117 -43.2117 -43.2117 -43.1428 -43.1428 -43.1426 -43.1426 -43.1231 -43.1231 -43.1227 -43.1227 -2.7066 -2.7066 -2.6959 -2.6959 -2.6906 -2.6906 -2.6743 -2.6743 -2.6703 -2.6703 -2.6505 -2.6505 -2.6378 -2.6378 -2.6311 -2.6311 -2.5954 -2.5954 -2.5581 -2.5581 -2.5556 -2.5556 -2.5502 -2.5502 -2.5270 -2.5270 -2.5178 -2.5178 -2.5177 -2.5177 -2.5159 -2.5159 -2.5117 -2.5117 -2.5078 -2.5078 -2.4962 -2.4962 -2.4930 -2.4930 -2.4904 -2.4904 -2.4831 -2.4831 -2.4751 -2.4751 -2.4583 -2.4583 -2.2468 -2.2468 -2.2252 -2.2252 -2.2036 -2.2036 -2.2001 -2.2001 -2.1889 -2.1889 -2.1813 -2.1813 -2.1792 -2.1792 -2.1601 -2.1601 -2.1510 -2.1510 -2.1435 -2.1435 -2.1366 -2.1366 -2.1119 -2.1119 -2.0858 -2.0858 -2.0800 -2.0800 -2.0685 -2.0685 -2.0633 -2.0633 -2.0568 -2.0568 -2.0517 -2.0517 -2.0323 -2.0323 -2.0309 -2.0309 -2.0309 -2.0309 -2.0199 -2.0199 -2.0197 -2.0197 -2.0173 -2.0173 -2.0083 -2.0083 -1.9871 -1.9871 -1.9789 -1.9789 -1.9743 -1.9743 -1.9630 -1.9630 -1.9587 -1.9587 -1.9540 -1.9540 -1.9522 -1.9522 -1.9317 -1.9317 -1.9198 -1.9198 -1.8887 -1.8887 -1.8826 -1.8826 1.1657 1.1657 4.4802 4.4802 4.8410 4.8410 4.9194 4.9194 5.1468 5.1468 5.1484 5.1484 5.6933 5.6933 7.0731 7.0731 7.8880 7.8880 8.0658 8.0658 8.1245 8.1245 8.1360 8.1360 8.1402 8.1402 8.7471 8.7471 8.7556 8.7556 8.9599 8.9599 8.9836 8.9836 9.0156 9.0156 9.3304 9.3304 10.1051 10.1051 10.3516 10.3516 10.6334 10.6334 10.6526 10.6526 10.6716 10.6716 10.6766 10.6766 10.6955 10.6955 10.7239 10.7239 10.7875 10.7875 10.9498 10.9498 11.3617 11.3617 11.5378 11.5378 11.5622 11.5622 11.7222 11.7222 11.7490 11.7490 12.3684 12.3684 12.4573 12.4573 12.4627 12.4627 12.5171 12.5171 12.5828 12.5828 13.6272 13.6272 13.9249 13.9249 14.4830 14.4830 14.5282 14.5282 14.6445 14.6445 14.7155 14.7155 14.7569 14.7569 15.8076 15.8076 16.3981 16.3981 16.6923 16.6923 17.1127 17.1127 18.4691 18.4691 18.5571 18.5571 19.2537 19.2537 19.5615 19.5615 19.8969 19.8969 20.0563 20.0563 20.3342 20.3342 20.3557 20.3557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500 ( 20006 PWs) bands (ev): -79.2089 -79.2089 -79.2088 -79.2088 -79.2032 -79.2032 -79.2026 -79.2026 -44.9191 -44.9191 -44.9189 -44.9189 -44.9034 -44.9034 -44.9031 -44.9031 -43.2285 -43.2285 -43.2283 -43.2283 -43.2119 -43.2119 -43.2118 -43.2118 -43.1428 -43.1428 -43.1426 -43.1426 -43.1230 -43.1230 -43.1228 -43.1228 -2.7027 -2.7027 -2.6916 -2.6916 -2.6888 -2.6888 -2.6755 -2.6755 -2.6689 -2.6689 -2.6491 -2.6491 -2.6423 -2.6423 -2.6347 -2.6347 -2.5851 -2.5851 -2.5527 -2.5527 -2.5499 -2.5499 -2.5430 -2.5430 -2.5290 -2.5290 -2.5269 -2.5269 -2.5226 -2.5226 -2.5168 -2.5168 -2.5136 -2.5136 -2.5044 -2.5044 -2.5020 -2.5020 -2.4988 -2.4988 -2.4987 -2.4987 -2.4893 -2.4893 -2.4790 -2.4790 -2.4644 -2.4644 -2.2350 -2.2350 -2.2148 -2.2148 -2.2001 -2.2001 -2.1952 -2.1952 -2.1919 -2.1919 -2.1836 -2.1836 -2.1783 -2.1783 -2.1678 -2.1678 -2.1596 -2.1596 -2.1502 -2.1502 -2.1474 -2.1474 -2.1262 -2.1262 -2.0784 -2.0784 -2.0723 -2.0723 -2.0661 -2.0661 -2.0565 -2.0565 -2.0531 -2.0531 -2.0509 -2.0509 -2.0416 -2.0416 -2.0327 -2.0327 -2.0301 -2.0301 -2.0176 -2.0176 -2.0066 -2.0066 -2.0050 -2.0050 -2.0003 -2.0003 -1.9859 -1.9859 -1.9766 -1.9766 -1.9718 -1.9718 -1.9687 -1.9687 -1.9586 -1.9586 -1.9573 -1.9573 -1.9397 -1.9397 -1.9316 -1.9316 -1.9214 -1.9214 -1.8966 -1.8966 -1.8915 -1.8915 1.4079 1.4079 3.3148 3.3148 5.0074 5.0074 5.0475 5.0475 5.3592 5.3592 5.6795 5.6795 6.5675 6.5675 6.5856 6.5856 6.9460 6.9460 7.3192 7.3192 7.6083 7.6083 8.0566 8.0566 8.0940 8.0940 9.0637 9.0637 9.1613 9.1613 9.1693 9.1693 9.4597 9.4597 9.6119 9.6119 9.7144 9.7144 10.0485 10.0485 10.4062 10.4062 10.4940 10.4940 10.5240 10.5240 10.5604 10.5604 10.5922 10.5922 10.7481 10.7481 10.7907 10.7907 10.8901 10.8901 10.9385 10.9385 11.1590 11.1590 11.5208 11.5208 11.6109 11.6109 11.6681 11.6681 11.7449 11.7449 12.3800 12.3800 12.4197 12.4197 12.8075 12.8075 13.1002 13.1002 13.1967 13.1967 13.2345 13.2345 13.4193 13.4193 13.7860 13.7860 14.5158 14.5158 14.9179 14.9179 15.8026 15.8026 15.8885 15.8885 16.1531 16.1531 16.2644 16.2644 16.9153 16.9153 17.3837 17.3837 17.4217 17.4217 17.7904 17.7904 18.4330 18.4330 18.4791 18.4791 18.9089 18.9089 19.2723 19.2723 19.5140 19.5140 19.7564 19.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 20058 PWs) bands (ev): -79.2093 -79.2093 -79.2093 -79.2093 -79.2030 -79.2030 -79.2030 -79.2030 -44.9190 -44.9190 -44.9190 -44.9190 -44.9034 -44.9034 -44.9034 -44.9034 -43.2284 -43.2284 -43.2284 -43.2284 -43.2120 -43.2120 -43.2120 -43.2120 -43.1427 -43.1427 -43.1427 -43.1427 -43.1230 -43.1230 -43.1230 -43.1230 -2.6939 -2.6939 -2.6939 -2.6939 -2.6824 -2.6824 -2.6824 -2.6824 -2.6569 -2.6569 -2.6569 -2.6569 -2.6425 -2.6425 -2.6425 -2.6425 -2.5581 -2.5581 -2.5581 -2.5581 -2.5403 -2.5403 -2.5403 -2.5403 -2.5311 -2.5311 -2.5311 -2.5311 -2.5202 -2.5202 -2.5202 -2.5202 -2.5170 -2.5170 -2.5170 -2.5170 -2.5077 -2.5077 -2.5077 -2.5077 -2.4964 -2.4964 -2.4964 -2.4964 -2.4778 -2.4778 -2.4778 -2.4778 -2.2158 -2.2158 -2.2158 -2.2158 -2.1934 -2.1934 -2.1934 -2.1934 -2.1873 -2.1873 -2.1873 -2.1873 -2.1715 -2.1715 -2.1715 -2.1715 -2.1676 -2.1676 -2.1676 -2.1676 -2.1471 -2.1471 -2.1471 -2.1471 -2.0757 -2.0757 -2.0757 -2.0757 -2.0574 -2.0574 -2.0574 -2.0574 -2.0493 -2.0493 -2.0493 -2.0493 -2.0354 -2.0354 -2.0354 -2.0354 -2.0221 -2.0221 -2.0221 -2.0221 -1.9954 -1.9954 -1.9954 -1.9954 -1.9825 -1.9825 -1.9825 -1.9825 -1.9802 -1.9802 -1.9802 -1.9802 -1.9633 -1.9633 -1.9633 -1.9633 -1.9462 -1.9462 -1.9462 -1.9462 -1.9261 -1.9261 -1.9261 -1.9261 -1.9033 -1.9033 -1.9033 -1.9033 2.1335 2.1335 2.1335 2.1335 5.6217 5.6217 5.6217 5.6217 5.6552 5.6552 5.6552 5.6552 6.0959 6.0959 6.0959 6.0959 6.4733 6.4733 6.4733 6.4733 7.8288 7.8288 7.8288 7.8288 9.0498 9.0498 9.0498 9.0498 9.6668 9.6668 9.6668 9.6668 9.7447 9.7447 9.7447 9.7447 9.9225 9.9225 9.9225 9.9225 10.1689 10.1689 10.1689 10.1689 10.2581 10.2581 10.2581 10.2581 10.6498 10.6498 10.6498 10.6498 10.9071 10.9071 10.9071 10.9071 10.9737 10.9737 10.9737 10.9737 11.5112 11.5112 11.5112 11.5112 11.6298 11.6298 11.6298 11.6298 12.4537 12.4537 12.4537 12.4537 13.0150 13.0150 13.0150 13.0150 13.2820 13.2820 13.2820 13.2820 14.7947 14.7947 14.7947 14.7947 14.9583 14.9583 14.9583 14.9583 15.3034 15.3034 15.3034 15.3034 16.2362 16.2362 16.2362 16.2362 17.0489 17.0489 17.0489 17.0489 17.7146 17.7146 17.7146 17.7146 18.0933 18.0933 18.0933 18.0933 18.6431 18.6431 18.6431 18.6431 18.8159 18.8159 18.8159 18.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 19966 PWs) bands (ev): -79.2086 -79.2086 -79.2085 -79.2085 -79.2027 -79.2027 -79.2027 -79.2027 -44.9190 -44.9190 -44.9189 -44.9189 -44.9033 -44.9033 -44.9031 -44.9031 -43.2284 -43.2284 -43.2282 -43.2282 -43.2118 -43.2118 -43.2118 -43.2118 -43.1426 -43.1426 -43.1426 -43.1426 -43.1230 -43.1230 -43.1227 -43.1227 -2.7006 -2.7006 -2.6910 -2.6910 -2.6880 -2.6880 -2.6776 -2.6776 -2.6673 -2.6673 -2.6471 -2.6471 -2.6455 -2.6455 -2.6358 -2.6358 -2.5792 -2.5792 -2.5527 -2.5527 -2.5471 -2.5471 -2.5422 -2.5422 -2.5338 -2.5338 -2.5282 -2.5282 -2.5253 -2.5253 -2.5182 -2.5182 -2.5124 -2.5124 -2.5094 -2.5094 -2.5032 -2.5032 -2.4983 -2.4983 -2.4928 -2.4928 -2.4887 -2.4887 -2.4820 -2.4820 -2.4700 -2.4700 -2.2336 -2.2336 -2.2163 -2.2163 -2.2062 -2.2062 -2.1947 -2.1947 -2.1907 -2.1907 -2.1856 -2.1856 -2.1744 -2.1744 -2.1709 -2.1709 -2.1607 -2.1607 -2.1557 -2.1557 -2.1431 -2.1431 -2.1256 -2.1256 -2.0835 -2.0835 -2.0749 -2.0749 -2.0679 -2.0679 -2.0534 -2.0534 -2.0492 -2.0492 -2.0471 -2.0471 -2.0446 -2.0446 -2.0354 -2.0354 -2.0313 -2.0313 -2.0201 -2.0201 -2.0016 -2.0016 -1.9981 -1.9981 -1.9953 -1.9953 -1.9856 -1.9856 -1.9767 -1.9767 -1.9739 -1.9739 -1.9647 -1.9647 -1.9583 -1.9583 -1.9463 -1.9463 -1.9396 -1.9396 -1.9308 -1.9308 -1.9169 -1.9169 -1.9007 -1.9007 -1.8980 -1.8980 1.6503 1.6503 3.3817 3.3817 3.8032 3.8032 5.2525 5.2525 5.4360 5.4360 5.8067 5.8067 6.6466 6.6466 6.9202 6.9202 6.9792 6.9792 7.1631 7.1631 7.5123 7.5123 7.8584 7.8584 8.3527 8.3527 9.0147 9.0147 9.2200 9.2200 9.3804 9.3804 9.6090 9.6090 9.6757 9.6757 9.6970 9.6970 10.0043 10.0043 10.3164 10.3164 10.3708 10.3708 10.5713 10.5713 10.6254 10.6254 10.6791 10.6791 10.7602 10.7602 10.8277 10.8277 10.8789 10.8789 10.9648 10.9648 11.0181 11.0181 11.5034 11.5034 11.5423 11.5423 11.6502 11.6502 11.7375 11.7375 12.3310 12.3310 12.4098 12.4098 13.0860 13.0860 13.1380 13.1380 13.4819 13.4819 14.1804 14.1804 14.2088 14.2088 14.5032 14.5032 14.7320 14.7320 14.8241 14.8241 14.9343 14.9343 15.1550 15.1550 16.0225 16.0225 16.4650 16.4650 16.5601 16.5601 17.0372 17.0372 17.3956 17.3956 17.6160 17.6160 17.6932 17.6932 18.4862 18.4862 18.8410 18.8410 18.9414 18.9414 19.0096 19.0096 19.1408 19.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 19966 PWs) bands (ev): -79.2087 -79.2087 -79.2087 -79.2087 -79.2025 -79.2025 -79.2025 -79.2025 -44.9188 -44.9188 -44.9188 -44.9188 -44.9033 -44.9033 -44.9033 -44.9033 -43.2282 -43.2282 -43.2282 -43.2282 -43.2119 -43.2119 -43.2119 -43.2119 -43.1425 -43.1425 -43.1425 -43.1425 -43.1229 -43.1229 -43.1229 -43.1229 -2.6952 -2.6952 -2.6952 -2.6952 -2.6835 -2.6835 -2.6835 -2.6835 -2.6580 -2.6580 -2.6580 -2.6580 -2.6397 -2.6397 -2.6397 -2.6397 -2.5625 -2.5625 -2.5625 -2.5625 -2.5470 -2.5470 -2.5470 -2.5470 -2.5344 -2.5344 -2.5344 -2.5344 -2.5181 -2.5181 -2.5181 -2.5181 -2.5074 -2.5074 -2.5074 -2.5074 -2.5000 -2.5000 -2.5000 -2.5000 -2.4940 -2.4940 -2.4940 -2.4940 -2.4818 -2.4818 -2.4818 -2.4818 -2.2257 -2.2257 -2.2257 -2.2257 -2.2033 -2.2033 -2.2033 -2.2033 -2.1884 -2.1884 -2.1884 -2.1884 -2.1708 -2.1708 -2.1708 -2.1708 -2.1600 -2.1600 -2.1600 -2.1600 -2.1337 -2.1337 -2.1337 -2.1337 -2.0866 -2.0866 -2.0866 -2.0866 -2.0616 -2.0616 -2.0616 -2.0616 -2.0468 -2.0468 -2.0468 -2.0468 -2.0343 -2.0343 -2.0343 -2.0343 -2.0249 -2.0249 -2.0249 -2.0249 -1.9971 -1.9971 -1.9971 -1.9971 -1.9855 -1.9855 -1.9855 -1.9855 -1.9776 -1.9776 -1.9776 -1.9776 -1.9591 -1.9591 -1.9591 -1.9591 -1.9404 -1.9404 -1.9404 -1.9404 -1.9192 -1.9192 -1.9192 -1.9192 -1.9056 -1.9056 -1.9056 -1.9056 2.3715 2.3715 2.3715 2.3715 4.3336 4.3336 4.3336 4.3336 5.8527 5.8527 5.8527 5.8527 6.4581 6.4581 6.4581 6.4581 7.2652 7.2652 7.2652 7.2652 7.7465 7.7465 7.7465 7.7465 8.5814 8.5814 8.5814 8.5814 9.4483 9.4483 9.4483 9.4483 9.9896 9.9896 9.9896 9.9896 10.0366 10.0366 10.0366 10.0366 10.3619 10.3619 10.3619 10.3619 10.3918 10.3918 10.3918 10.3918 10.6598 10.6598 10.6598 10.6598 10.8259 10.8259 10.8259 10.8259 10.9824 10.9824 10.9824 10.9824 11.5103 11.5103 11.5103 11.5103 11.6357 11.6357 11.6357 11.6357 12.4262 12.4262 12.4262 12.4262 13.6432 13.6432 13.6432 13.6432 13.8214 13.8214 13.8214 13.8214 14.1471 14.1471 14.1471 14.1471 15.0274 15.0274 15.0274 15.0274 15.8414 15.8414 15.8414 15.8414 16.2869 16.2869 16.2869 16.2869 16.6354 16.6354 16.6354 16.6354 16.9177 16.9177 16.9177 16.9177 17.4185 17.4185 17.4185 17.4185 17.8473 17.8473 17.8473 17.8473 18.6065 18.6065 18.6065 18.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 20112 PWs) bands (ev): -79.2094 -79.2094 -79.2094 -79.2094 -79.2035 -79.2035 -79.2035 -79.2035 -44.9190 -44.9190 -44.9190 -44.9190 -44.9035 -44.9035 -44.9035 -44.9035 -43.2284 -43.2284 -43.2284 -43.2284 -43.2121 -43.2121 -43.2121 -43.2121 -43.1427 -43.1427 -43.1427 -43.1427 -43.1230 -43.1230 -43.1230 -43.1230 -2.6965 -2.6965 -2.6965 -2.6965 -2.6849 -2.6849 -2.6849 -2.6849 -2.6588 -2.6588 -2.6588 -2.6588 -2.6373 -2.6373 -2.6373 -2.6373 -2.5666 -2.5666 -2.5666 -2.5666 -2.5533 -2.5533 -2.5533 -2.5533 -2.5285 -2.5285 -2.5285 -2.5285 -2.5198 -2.5198 -2.5198 -2.5198 -2.5000 -2.5000 -2.5000 -2.5000 -2.4986 -2.4986 -2.4986 -2.4986 -2.4915 -2.4915 -2.4915 -2.4915 -2.4837 -2.4837 -2.4837 -2.4837 -2.2343 -2.2343 -2.2343 -2.2343 -2.2100 -2.2100 -2.2100 -2.2100 -2.1908 -2.1908 -2.1908 -2.1908 -2.1688 -2.1688 -2.1688 -2.1688 -2.1527 -2.1527 -2.1527 -2.1527 -2.1227 -2.1227 -2.1227 -2.1227 -2.0984 -2.0984 -2.0984 -2.0984 -2.0665 -2.0665 -2.0665 -2.0665 -2.0423 -2.0423 -2.0423 -2.0423 -2.0399 -2.0399 -2.0399 -2.0399 -2.0207 -2.0207 -2.0207 -2.0207 -2.0030 -2.0030 -2.0030 -2.0030 -1.9830 -1.9830 -1.9830 -1.9830 -1.9725 -1.9725 -1.9725 -1.9725 -1.9631 -1.9631 -1.9631 -1.9631 -1.9274 -1.9274 -1.9274 -1.9274 -1.9194 -1.9194 -1.9194 -1.9194 -1.9063 -1.9063 -1.9063 -1.9063 2.9163 2.9163 2.9163 2.9163 3.3362 3.3362 3.3362 3.3362 6.3764 6.3764 6.3764 6.3764 6.4807 6.4807 6.4807 6.4807 6.7638 6.7638 6.7638 6.7638 7.9477 7.9477 7.9477 7.9477 8.6600 8.6600 8.6600 8.6600 9.8168 9.8168 9.8168 9.8168 9.8561 9.8561 9.8561 9.8561 10.1347 10.1347 10.1347 10.1347 10.2751 10.2751 10.2751 10.2751 10.6132 10.6132 10.6132 10.6132 10.7156 10.7156 10.7156 10.7156 10.7971 10.7971 10.7971 10.7971 10.9234 10.9234 10.9234 10.9234 11.3898 11.3898 11.3898 11.3898 11.7941 11.7941 11.7941 11.7941 12.4647 12.4647 12.4647 12.4647 13.3256 13.3256 13.3256 13.3256 14.4601 14.4601 14.4601 14.4601 14.5102 14.5102 14.5102 14.5102 15.1381 15.1381 15.1381 15.1381 15.7342 15.7342 15.7342 15.7342 16.1842 16.1842 16.1842 16.1842 16.2545 16.2545 16.2545 16.2545 16.4883 16.4883 16.4883 16.4883 17.1336 17.1336 17.1336 17.1336 17.9904 17.9904 17.9904 17.9904 18.3803 18.3803 18.3803 18.3803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 19987 PWs) bands (ev): -79.2090 -79.2090 -79.2086 -79.2086 -79.2027 -79.2027 -79.2026 -79.2026 -44.9189 -44.9189 -44.9188 -44.9188 -44.9033 -44.9033 -44.9033 -44.9033 -43.2284 -43.2284 -43.2282 -43.2282 -43.2119 -43.2119 -43.2118 -43.2118 -43.1426 -43.1426 -43.1425 -43.1425 -43.1230 -43.1230 -43.1228 -43.1228 -2.6948 -2.6948 -2.6872 -2.6872 -2.6839 -2.6839 -2.6770 -2.6770 -2.6629 -2.6629 -2.6482 -2.6482 -2.6436 -2.6436 -2.6377 -2.6377 -2.5694 -2.5694 -2.5464 -2.5464 -2.5436 -2.5436 -2.5399 -2.5399 -2.5292 -2.5292 -2.5257 -2.5257 -2.5226 -2.5226 -2.5163 -2.5163 -2.5089 -2.5089 -2.5062 -2.5062 -2.5022 -2.5022 -2.4986 -2.4986 -2.4965 -2.4965 -2.4885 -2.4885 -2.4786 -2.4786 -2.4734 -2.4734 -2.2296 -2.2296 -2.2162 -2.2162 -2.2093 -2.2093 -2.1981 -2.1981 -2.1938 -2.1938 -2.1887 -2.1887 -2.1799 -2.1799 -2.1702 -2.1702 -2.1650 -2.1650 -2.1554 -2.1554 -2.1483 -2.1483 -2.1323 -2.1323 -2.0796 -2.0796 -2.0688 -2.0688 -2.0615 -2.0615 -2.0519 -2.0519 -2.0481 -2.0481 -2.0424 -2.0424 -2.0394 -2.0394 -2.0345 -2.0345 -2.0256 -2.0256 -2.0208 -2.0208 -2.0041 -2.0041 -1.9996 -1.9996 -1.9937 -1.9937 -1.9909 -1.9909 -1.9826 -1.9826 -1.9763 -1.9763 -1.9652 -1.9652 -1.9611 -1.9611 -1.9527 -1.9527 -1.9425 -1.9425 -1.9364 -1.9364 -1.9253 -1.9253 -1.9162 -1.9162 -1.9042 -1.9042 1.8919 1.8919 3.6183 3.6183 3.7078 3.7078 4.2047 4.2047 5.4933 5.4933 5.5881 5.5881 5.9111 5.9111 7.0160 7.0160 7.1821 7.1821 7.5689 7.5689 7.7462 7.7462 8.3928 8.3928 8.6749 8.6749 9.1246 9.1246 9.1649 9.1649 9.3927 9.3927 9.5218 9.5218 9.8148 9.8148 10.1020 10.1020 10.2080 10.2080 10.3227 10.3227 10.4409 10.4409 10.4890 10.4890 10.5704 10.5704 10.6613 10.6613 10.7356 10.7356 10.7650 10.7650 10.9269 10.9269 10.9733 10.9733 11.0527 11.0527 11.4655 11.4655 11.5989 11.5989 11.6216 11.6216 11.7677 11.7677 12.3924 12.3924 12.6245 12.6245 12.7016 12.7016 13.5818 13.5818 13.6522 13.6522 13.6743 13.6743 14.4822 14.4822 14.6023 14.6023 14.6737 14.6737 15.1787 15.1787 15.2187 15.2187 15.5472 15.5472 15.9830 15.9830 16.2212 16.2212 16.4236 16.4236 16.6051 16.6051 16.8761 16.8761 17.0628 17.0628 17.3444 17.3444 17.3739 17.3739 17.4974 17.4974 18.3474 18.3474 18.6464 18.6464 18.9105 18.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 20014 PWs) bands (ev): -79.2088 -79.2088 -79.2088 -79.2088 -79.2029 -79.2029 -79.2029 -79.2029 -44.9190 -44.9190 -44.9189 -44.9189 -44.9033 -44.9033 -44.9033 -44.9033 -43.2283 -43.2283 -43.2283 -43.2283 -43.2120 -43.2120 -43.2119 -43.2119 -43.1427 -43.1427 -43.1426 -43.1426 -43.1230 -43.1230 -43.1228 -43.1228 -2.6912 -2.6912 -2.6897 -2.6897 -2.6816 -2.6816 -2.6803 -2.6803 -2.6577 -2.6577 -2.6547 -2.6547 -2.6412 -2.6412 -2.6388 -2.6388 -2.5586 -2.5586 -2.5535 -2.5535 -2.5447 -2.5447 -2.5402 -2.5402 -2.5315 -2.5315 -2.5286 -2.5286 -2.5179 -2.5179 -2.5168 -2.5168 -2.5103 -2.5103 -2.5085 -2.5085 -2.5010 -2.5010 -2.4995 -2.4995 -2.4912 -2.4912 -2.4907 -2.4907 -2.4797 -2.4797 -2.4779 -2.4779 -2.2272 -2.2272 -2.2210 -2.2210 -2.2082 -2.2082 -2.2032 -2.2032 -2.1924 -2.1924 -2.1890 -2.1890 -2.1772 -2.1772 -2.1742 -2.1742 -2.1678 -2.1678 -2.1553 -2.1553 -2.1492 -2.1492 -2.1348 -2.1348 -2.0802 -2.0802 -2.0761 -2.0761 -2.0574 -2.0574 -2.0565 -2.0565 -2.0477 -2.0477 -2.0405 -2.0405 -2.0353 -2.0353 -2.0300 -2.0300 -2.0244 -2.0244 -2.0216 -2.0216 -2.0006 -2.0006 -2.0000 -2.0000 -1.9895 -1.9895 -1.9886 -1.9886 -1.9822 -1.9822 -1.9798 -1.9798 -1.9602 -1.9602 -1.9574 -1.9574 -1.9474 -1.9474 -1.9464 -1.9464 -1.9291 -1.9291 -1.9223 -1.9223 -1.9209 -1.9209 -1.9097 -1.9097 2.6088 2.6088 2.6088 2.6088 4.3942 4.3942 4.3953 4.3953 4.7268 4.7268 4.7282 4.7282 6.3010 6.3010 6.3019 6.3019 7.8786 7.8786 7.8838 7.8838 8.0897 8.0897 8.0904 8.0904 8.9186 8.9186 8.9234 8.9234 9.5728 9.5728 9.5787 9.5787 9.8824 9.8824 9.8917 9.8917 10.0866 10.0866 10.0966 10.0966 10.3279 10.3279 10.3366 10.3366 10.5358 10.5358 10.5582 10.5582 10.6583 10.6583 10.6849 10.6849 10.8378 10.8378 10.8834 10.8834 11.0382 11.0382 11.0652 11.0652 11.5665 11.5665 11.5695 11.5695 11.7446 11.7446 11.7517 11.7517 12.5330 12.5330 12.5333 12.5333 13.1872 13.1872 13.1910 13.1910 13.9722 13.9722 13.9789 13.9789 14.3112 14.3112 14.3165 14.3165 15.1410 15.1410 15.1482 15.1482 15.3618 15.3618 15.3857 15.3857 15.8968 15.8968 15.8982 15.8982 16.0756 16.0756 16.0934 16.0934 17.1709 17.1709 17.1797 17.1797 17.3382 17.3382 17.3512 17.3512 17.5777 17.5777 17.5909 17.5909 18.0919 18.0919 18.0997 18.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 20040 PWs) bands (ev): -79.2090 -79.2090 -79.2090 -79.2090 -79.2031 -79.2031 -79.2031 -79.2031 -44.9189 -44.9189 -44.9189 -44.9189 -44.9034 -44.9034 -44.9034 -44.9034 -43.2282 -43.2282 -43.2282 -43.2282 -43.2121 -43.2121 -43.2121 -43.2121 -43.1427 -43.1427 -43.1427 -43.1427 -43.1230 -43.1230 -43.1230 -43.1230 -2.6906 -2.6906 -2.6906 -2.6906 -2.6818 -2.6818 -2.6818 -2.6818 -2.6573 -2.6573 -2.6573 -2.6573 -2.6383 -2.6383 -2.6383 -2.6383 -2.5586 -2.5586 -2.5586 -2.5586 -2.5473 -2.5473 -2.5473 -2.5473 -2.5248 -2.5248 -2.5248 -2.5248 -2.5188 -2.5188 -2.5188 -2.5188 -2.5058 -2.5058 -2.5058 -2.5058 -2.5003 -2.5003 -2.5003 -2.5003 -2.4912 -2.4912 -2.4912 -2.4912 -2.4772 -2.4772 -2.4772 -2.4772 -2.2299 -2.2299 -2.2299 -2.2299 -2.2079 -2.2079 -2.2079 -2.2079 -2.1950 -2.1950 -2.1950 -2.1950 -2.1712 -2.1712 -2.1712 -2.1712 -2.1636 -2.1636 -2.1636 -2.1636 -2.1372 -2.1372 -2.1372 -2.1372 -2.0837 -2.0837 -2.0837 -2.0837 -2.0569 -2.0569 -2.0569 -2.0569 -2.0445 -2.0445 -2.0445 -2.0445 -2.0315 -2.0315 -2.0315 -2.0315 -2.0240 -2.0240 -2.0240 -2.0240 -2.0016 -2.0016 -2.0016 -2.0016 -1.9856 -1.9856 -1.9856 -1.9856 -1.9812 -1.9812 -1.9812 -1.9812 -1.9598 -1.9598 -1.9598 -1.9598 -1.9383 -1.9383 -1.9383 -1.9383 -1.9248 -1.9248 -1.9248 -1.9248 -1.9148 -1.9148 -1.9148 -1.9148 3.1533 3.1533 3.1533 3.1533 3.5562 3.5562 3.5562 3.5562 5.0475 5.0475 5.0475 5.0475 5.4806 5.4806 5.4806 5.4806 8.3483 8.3483 8.3483 8.3483 8.7400 8.7400 8.7400 8.7400 8.7908 8.7908 8.7908 8.7908 9.7451 9.7451 9.7451 9.7451 9.8901 9.8901 9.8901 9.8901 10.1657 10.1657 10.1657 10.1657 10.3227 10.3227 10.3227 10.3227 10.6682 10.6682 10.6682 10.6682 10.6847 10.6847 10.6847 10.6847 10.8415 10.8415 10.8415 10.8415 11.0602 11.0602 11.0602 11.0602 11.6956 11.6956 11.6956 11.6956 11.7923 11.7923 11.7923 11.7923 12.6599 12.6599 12.6599 12.6599 13.3423 13.3423 13.3423 13.3423 14.1050 14.1050 14.1050 14.1050 14.1525 14.1525 14.1525 14.1525 14.5330 14.5330 14.5330 14.5330 14.7799 14.7799 14.7799 14.7799 15.8838 15.8838 15.8838 15.8838 15.9781 15.9781 15.9781 15.9781 16.4838 16.4838 16.4838 16.4838 17.2612 17.2612 17.2612 17.2612 17.7440 17.7440 17.7440 17.7440 18.5515 18.5515 18.5515 18.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 19952 PWs) bands (ev): -79.2084 -79.2084 -79.2084 -79.2084 -79.2026 -79.2026 -79.2026 -79.2026 -44.9188 -44.9188 -44.9188 -44.9188 -44.9032 -44.9032 -44.9032 -44.9032 -43.2281 -43.2281 -43.2281 -43.2281 -43.2119 -43.2119 -43.2119 -43.2119 -43.1425 -43.1425 -43.1425 -43.1425 -43.1228 -43.1228 -43.1228 -43.1228 -2.6840 -2.6840 -2.6840 -2.6840 -2.6792 -2.6792 -2.6792 -2.6792 -2.6557 -2.6557 -2.6557 -2.6557 -2.6397 -2.6397 -2.6397 -2.6397 -2.5450 -2.5450 -2.5450 -2.5450 -2.5420 -2.5420 -2.5420 -2.5420 -2.5238 -2.5238 -2.5238 -2.5238 -2.5210 -2.5210 -2.5210 -2.5210 -2.5064 -2.5064 -2.5064 -2.5064 -2.5038 -2.5038 -2.5038 -2.5038 -2.4934 -2.4934 -2.4934 -2.4934 -2.4708 -2.4708 -2.4708 -2.4708 -2.2227 -2.2227 -2.2227 -2.2227 -2.2126 -2.2126 -2.2126 -2.2126 -2.1874 -2.1874 -2.1874 -2.1874 -2.1806 -2.1806 -2.1806 -2.1806 -2.1714 -2.1714 -2.1714 -2.1714 -2.1520 -2.1520 -2.1520 -2.1520 -2.0679 -2.0679 -2.0679 -2.0679 -2.0568 -2.0568 -2.0568 -2.0568 -2.0390 -2.0390 -2.0390 -2.0390 -2.0260 -2.0260 -2.0260 -2.0260 -2.0137 -2.0137 -2.0137 -2.0137 -2.0049 -2.0049 -2.0049 -2.0049 -1.9965 -1.9965 -1.9965 -1.9965 -1.9876 -1.9876 -1.9876 -1.9876 -1.9636 -1.9636 -1.9636 -1.9636 -1.9418 -1.9418 -1.9418 -1.9418 -1.9314 -1.9314 -1.9314 -1.9314 -1.9253 -1.9253 -1.9253 -1.9253 3.7687 3.7687 3.7687 3.7687 3.9758 3.9758 3.9758 3.9758 3.9852 3.9852 3.9852 3.9852 4.6627 4.6627 4.6627 4.6627 8.8439 8.8439 8.8439 8.8439 9.1576 9.1576 9.1576 9.1576 9.1693 9.1693 9.1693 9.1693 9.8543 9.8543 9.8543 9.8543 9.9290 9.9290 9.9290 9.9290 10.3434 10.3434 10.3434 10.3434 10.3988 10.3988 10.3988 10.3988 10.4624 10.4624 10.4624 10.4624 10.7377 10.7377 10.7377 10.7377 10.8100 10.8100 10.8100 10.8100 11.5838 11.5838 11.5838 11.5838 11.7832 11.7832 11.7832 11.7832 12.2980 12.2980 12.2980 12.2980 13.2768 13.2768 13.2768 13.2768 13.3489 13.3489 13.3489 13.3489 13.6042 13.6042 13.6042 13.6042 13.8586 13.8586 13.8586 13.8586 13.8975 13.8975 13.8975 13.8975 13.9912 13.9912 13.9912 13.9912 14.7613 14.7613 14.7613 14.7613 14.9690 14.9690 14.9690 14.9690 15.4649 15.4649 15.4649 15.4649 18.9993 18.9993 18.9993 18.9993 19.3017 19.3017 19.3017 19.3017 19.7137 19.7137 19.7138 19.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 20006 PWs) bands (ev): -79.2091 -79.2091 -79.2085 -79.2085 -79.2030 -79.2030 -79.2029 -79.2029 -44.9191 -44.9191 -44.9190 -44.9190 -44.9032 -44.9032 -44.9032 -44.9032 -43.2286 -43.2286 -43.2284 -43.2284 -43.2118 -43.2118 -43.2117 -43.2117 -43.1427 -43.1427 -43.1426 -43.1426 -43.1229 -43.1229 -43.1228 -43.1228 -2.6987 -2.6987 -2.6906 -2.6906 -2.6839 -2.6839 -2.6744 -2.6744 -2.6655 -2.6655 -2.6490 -2.6490 -2.6378 -2.6378 -2.6368 -2.6368 -2.5827 -2.5827 -2.5488 -2.5488 -2.5474 -2.5474 -2.5408 -2.5408 -2.5246 -2.5246 -2.5201 -2.5201 -2.5195 -2.5195 -2.5148 -2.5148 -2.5107 -2.5107 -2.5037 -2.5037 -2.4990 -2.4990 -2.4969 -2.4969 -2.4925 -2.4925 -2.4839 -2.4839 -2.4762 -2.4762 -2.4679 -2.4679 -2.2383 -2.2383 -2.2189 -2.2189 -2.2101 -2.2101 -2.2013 -2.2013 -2.1875 -2.1875 -2.1799 -2.1799 -2.1765 -2.1765 -2.1663 -2.1663 -2.1559 -2.1559 -2.1497 -2.1497 -2.1471 -2.1471 -2.1242 -2.1242 -2.0757 -2.0757 -2.0685 -2.0685 -2.0648 -2.0648 -2.0604 -2.0604 -2.0523 -2.0523 -2.0499 -2.0499 -2.0369 -2.0369 -2.0331 -2.0331 -2.0261 -2.0261 -2.0235 -2.0235 -2.0123 -2.0123 -2.0071 -2.0071 -2.0035 -2.0035 -1.9885 -1.9885 -1.9837 -1.9837 -1.9744 -1.9744 -1.9735 -1.9735 -1.9620 -1.9620 -1.9571 -1.9571 -1.9479 -1.9479 -1.9412 -1.9412 -1.9328 -1.9328 -1.9059 -1.9059 -1.8939 -1.8939 1.4077 1.4077 3.3413 3.3413 4.7114 4.7114 5.3774 5.3774 5.3792 5.3792 5.4934 5.4934 6.5243 6.5243 6.6914 6.6914 7.0987 7.0987 7.1226 7.1226 7.1230 7.1230 8.1464 8.1464 8.9333 8.9333 8.9340 8.9340 8.9413 8.9413 9.5712 9.5712 9.5832 9.5832 9.6864 9.6864 9.6971 9.6971 10.1242 10.1242 10.3634 10.3634 10.5277 10.5277 10.6384 10.6384 10.6501 10.6501 10.6735 10.6735 10.6827 10.6827 10.7273 10.7273 10.7303 10.7303 10.8870 10.8870 11.0348 11.0348 11.4840 11.4840 11.4860 11.4860 11.5311 11.5311 11.5321 11.5321 12.3043 12.3043 12.7750 12.7750 12.8259 12.8259 13.0335 13.0335 13.0772 13.0772 13.2086 13.2086 13.7615 13.7615 13.7923 13.7923 14.0285 14.0285 14.2163 14.2163 15.8366 15.8366 16.3433 16.3433 16.3633 16.3633 16.7987 16.7987 17.0259 17.0259 17.3391 17.3391 17.6761 17.6761 17.7312 17.7312 17.7718 17.7718 18.3626 18.3626 18.8176 18.8176 18.8673 18.8673 18.9759 18.9759 19.2322 19.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2231 0.2231 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 20058 PWs) bands (ev): -79.2093 -79.2093 -79.2093 -79.2093 -79.2031 -79.2031 -79.2031 -79.2031 -44.9191 -44.9191 -44.9191 -44.9191 -44.9033 -44.9033 -44.9033 -44.9033 -43.2285 -43.2285 -43.2285 -43.2285 -43.2118 -43.2118 -43.2118 -43.2118 -43.1427 -43.1427 -43.1427 -43.1427 -43.1230 -43.1230 -43.1230 -43.1230 -2.6875 -2.6875 -2.6875 -2.6875 -2.6756 -2.6756 -2.6756 -2.6756 -2.6553 -2.6553 -2.6553 -2.6553 -2.6400 -2.6400 -2.6400 -2.6400 -2.5523 -2.5523 -2.5523 -2.5523 -2.5336 -2.5336 -2.5336 -2.5336 -2.5239 -2.5239 -2.5239 -2.5239 -2.5143 -2.5143 -2.5143 -2.5143 -2.5080 -2.5080 -2.5080 -2.5080 -2.5009 -2.5009 -2.5009 -2.5009 -2.4912 -2.4912 -2.4912 -2.4912 -2.4788 -2.4788 -2.4788 -2.4788 -2.2223 -2.2223 -2.2223 -2.2223 -2.2082 -2.2082 -2.2082 -2.2082 -2.1798 -2.1798 -2.1798 -2.1798 -2.1725 -2.1725 -2.1725 -2.1725 -2.1583 -2.1583 -2.1583 -2.1583 -2.1474 -2.1474 -2.1474 -2.1474 -2.0660 -2.0660 -2.0660 -2.0660 -2.0505 -2.0505 -2.0505 -2.0505 -2.0452 -2.0452 -2.0452 -2.0452 -2.0384 -2.0384 -2.0384 -2.0384 -2.0262 -2.0262 -2.0262 -2.0262 -2.0177 -2.0177 -2.0177 -2.0177 -1.9925 -1.9925 -1.9925 -1.9925 -1.9771 -1.9771 -1.9771 -1.9771 -1.9674 -1.9674 -1.9674 -1.9674 -1.9548 -1.9548 -1.9548 -1.9548 -1.9438 -1.9438 -1.9438 -1.9438 -1.9201 -1.9201 -1.9201 -1.9201 2.1366 2.1366 2.1366 2.1366 5.4003 5.4003 5.4003 5.4003 6.0120 6.0120 6.0120 6.0120 6.0294 6.0294 6.0294 6.0294 6.0847 6.0847 6.0847 6.0847 8.2380 8.2380 8.2380 8.2380 9.1563 9.1563 9.1563 9.1563 9.5758 9.5758 9.5758 9.5758 9.8703 9.8703 9.8703 9.8703 10.0482 10.0482 10.0482 10.0482 10.4834 10.4834 10.4834 10.4834 10.5423 10.5423 10.5423 10.5423 10.5960 10.5960 10.5960 10.5960 10.6850 10.6850 10.6850 10.6850 10.7582 10.7582 10.7582 10.7582 11.3579 11.3579 11.3579 11.3579 11.4913 11.4913 11.4913 11.4913 12.3559 12.3559 12.3559 12.3559 13.1291 13.1291 13.1291 13.1291 13.2195 13.2195 13.2195 13.2195 14.4339 14.4339 14.4339 14.4339 14.9141 14.9141 14.9141 14.9141 15.4847 15.4847 15.4847 15.4847 15.6433 15.6433 15.6433 15.6433 17.5531 17.5531 17.5531 17.5531 18.0068 18.0068 18.0068 18.0068 18.0372 18.0372 18.0372 18.0372 18.5550 18.5550 18.5550 18.5550 18.7007 18.7007 18.7007 18.7007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 19966 PWs) bands (ev): -79.2087 -79.2087 -79.2086 -79.2086 -79.2026 -79.2026 -79.2026 -79.2026 -44.9190 -44.9190 -44.9188 -44.9188 -44.9033 -44.9033 -44.9031 -44.9031 -43.2284 -43.2284 -43.2283 -43.2283 -43.2118 -43.2118 -43.2117 -43.2117 -43.1427 -43.1427 -43.1425 -43.1425 -43.1230 -43.1230 -43.1228 -43.1228 -2.6965 -2.6965 -2.6883 -2.6883 -2.6833 -2.6833 -2.6756 -2.6756 -2.6638 -2.6638 -2.6488 -2.6488 -2.6415 -2.6415 -2.6378 -2.6378 -2.5744 -2.5744 -2.5489 -2.5489 -2.5419 -2.5419 -2.5349 -2.5349 -2.5291 -2.5291 -2.5234 -2.5234 -2.5205 -2.5205 -2.5176 -2.5176 -2.5110 -2.5110 -2.5047 -2.5047 -2.5018 -2.5018 -2.4998 -2.4998 -2.4982 -2.4982 -2.4858 -2.4858 -2.4789 -2.4789 -2.4701 -2.4701 -2.2312 -2.2312 -2.2147 -2.2147 -2.2087 -2.2087 -2.1990 -2.1990 -2.1908 -2.1908 -2.1836 -2.1836 -2.1800 -2.1800 -2.1700 -2.1700 -2.1634 -2.1634 -2.1518 -2.1518 -2.1495 -2.1495 -2.1306 -2.1306 -2.0773 -2.0773 -2.0697 -2.0697 -2.0605 -2.0605 -2.0539 -2.0539 -2.0476 -2.0476 -2.0457 -2.0457 -2.0387 -2.0387 -2.0350 -2.0350 -2.0299 -2.0299 -2.0163 -2.0163 -2.0069 -2.0069 -2.0001 -2.0001 -1.9986 -1.9986 -1.9900 -1.9900 -1.9814 -1.9814 -1.9750 -1.9750 -1.9722 -1.9722 -1.9657 -1.9657 -1.9557 -1.9557 -1.9425 -1.9425 -1.9375 -1.9375 -1.9305 -1.9305 -1.9136 -1.9136 -1.8999 -1.8999 1.6499 1.6499 3.4383 3.4383 3.7147 3.7147 5.3597 5.3597 5.4052 5.4052 5.5980 5.5980 6.7327 6.7327 6.7873 6.7873 7.1776 7.1776 7.2097 7.2097 7.3394 7.3394 8.0551 8.0551 8.3068 8.3068 8.8222 8.8222 8.9288 8.9288 9.5654 9.5654 9.8499 9.8499 9.9811 9.9811 10.0258 10.0258 10.1030 10.1030 10.2644 10.2644 10.3710 10.3710 10.5058 10.5058 10.5915 10.5915 10.6199 10.6199 10.6953 10.6953 10.8313 10.8313 10.8477 10.8477 10.9048 10.9048 11.1042 11.1042 11.4537 11.4537 11.5307 11.5307 11.5792 11.5792 11.6590 11.6590 12.3251 12.3251 12.4576 12.4576 13.1457 13.1457 13.4460 13.4460 13.4712 13.4712 13.6315 13.6315 14.1824 14.1824 14.4943 14.4943 14.5226 14.5226 14.7312 14.7312 14.9217 14.9217 15.1631 15.1631 16.1163 16.1163 16.1659 16.1659 16.5415 16.5415 17.1676 17.1676 17.6534 17.6534 17.7795 17.7795 17.9901 17.9901 18.1892 18.1892 18.7826 18.7826 18.8311 18.8311 18.9710 18.9710 19.3365 19.3366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 19966 PWs) bands (ev): -79.2086 -79.2086 -79.2086 -79.2086 -79.2026 -79.2026 -79.2026 -79.2026 -44.9189 -44.9189 -44.9188 -44.9188 -44.9032 -44.9032 -44.9032 -44.9032 -43.2283 -43.2283 -43.2283 -43.2283 -43.2119 -43.2119 -43.2118 -43.2118 -43.1426 -43.1426 -43.1425 -43.1425 -43.1229 -43.1229 -43.1228 -43.1228 -2.6916 -2.6916 -2.6891 -2.6891 -2.6810 -2.6810 -2.6793 -2.6793 -2.6570 -2.6570 -2.6527 -2.6527 -2.6436 -2.6436 -2.6402 -2.6402 -2.5577 -2.5577 -2.5491 -2.5491 -2.5422 -2.5422 -2.5357 -2.5357 -2.5263 -2.5263 -2.5260 -2.5260 -2.5224 -2.5224 -2.5210 -2.5210 -2.5132 -2.5132 -2.5119 -2.5119 -2.5031 -2.5031 -2.5023 -2.5023 -2.4935 -2.4935 -2.4933 -2.4933 -2.4777 -2.4777 -2.4767 -2.4767 -2.2222 -2.2222 -2.2146 -2.2146 -2.2058 -2.2058 -2.1985 -2.1985 -2.1927 -2.1927 -2.1870 -2.1870 -2.1781 -2.1781 -2.1718 -2.1718 -2.1702 -2.1702 -2.1575 -2.1575 -2.1533 -2.1533 -2.1374 -2.1374 -2.0754 -2.0754 -2.0717 -2.0717 -2.0606 -2.0606 -2.0526 -2.0526 -2.0481 -2.0481 -2.0414 -2.0414 -2.0388 -2.0388 -2.0280 -2.0280 -2.0257 -2.0257 -2.0160 -2.0160 -2.0014 -2.0014 -2.0000 -2.0000 -1.9920 -1.9920 -1.9861 -1.9861 -1.9808 -1.9808 -1.9788 -1.9788 -1.9655 -1.9655 -1.9581 -1.9581 -1.9519 -1.9519 -1.9516 -1.9516 -1.9358 -1.9358 -1.9257 -1.9257 -1.9212 -1.9212 -1.9078 -1.9078 2.3713 2.3713 2.3713 2.3713 4.3082 4.3082 4.3086 4.3086 5.8450 5.8450 5.8461 5.8461 6.5238 6.5238 6.5249 6.5249 7.1030 7.1030 7.1100 7.1100 7.8842 7.8842 7.9037 7.9037 8.5406 8.5406 8.5483 8.5483 9.4186 9.4186 9.4192 9.4192 9.8764 9.8764 9.8812 9.8812 10.1220 10.1220 10.1392 10.1392 10.3481 10.3481 10.3700 10.3700 10.5237 10.5237 10.5353 10.5353 10.6164 10.6164 10.6399 10.6399 10.8636 10.8636 10.9152 10.9152 11.0210 11.0210 11.0579 11.0579 11.4591 11.4591 11.4628 11.4628 11.7298 11.7298 11.7300 11.7300 12.4053 12.4053 12.4060 12.4060 13.6459 13.6459 13.6802 13.6802 13.7097 13.7097 13.7346 13.7346 14.4001 14.4001 14.4186 14.4186 14.9707 14.9707 14.9792 14.9792 15.4484 15.4484 15.4649 15.4649 15.6139 15.6139 15.6645 15.6645 16.7402 16.7402 16.7556 16.7556 17.1010 17.1010 17.1102 17.1102 17.8610 17.8610 17.8725 17.8725 18.1970 18.1971 18.2316 18.2316 18.5745 18.5745 18.6090 18.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2500 ( 19966 PWs) bands (ev): -79.2087 -79.2087 -79.2087 -79.2087 -79.2025 -79.2025 -79.2025 -79.2025 -44.9189 -44.9189 -44.9188 -44.9188 -44.9032 -44.9032 -44.9032 -44.9032 -43.2283 -43.2283 -43.2283 -43.2283 -43.2118 -43.2118 -43.2117 -43.2117 -43.1426 -43.1426 -43.1425 -43.1425 -43.1230 -43.1230 -43.1228 -43.1228 -2.6902 -2.6902 -2.6826 -2.6826 -2.6815 -2.6815 -2.6738 -2.6738 -2.6582 -2.6582 -2.6476 -2.6476 -2.6458 -2.6458 -2.6380 -2.6380 -2.5519 -2.5519 -2.5508 -2.5508 -2.5375 -2.5375 -2.5349 -2.5349 -2.5247 -2.5247 -2.5196 -2.5196 -2.5139 -2.5139 -2.5131 -2.5131 -2.5104 -2.5104 -2.5103 -2.5103 -2.5027 -2.5027 -2.5001 -2.5001 -2.4896 -2.4896 -2.4885 -2.4885 -2.4793 -2.4793 -2.4782 -2.4782 -2.2227 -2.2227 -2.2222 -2.2222 -2.2123 -2.2123 -2.2037 -2.2037 -2.1936 -2.1936 -2.1839 -2.1839 -2.1810 -2.1810 -2.1716 -2.1716 -2.1611 -2.1611 -2.1569 -2.1569 -2.1432 -2.1432 -2.1427 -2.1427 -2.0729 -2.0729 -2.0688 -2.0688 -2.0562 -2.0562 -2.0502 -2.0502 -2.0449 -2.0449 -2.0439 -2.0439 -2.0307 -2.0307 -2.0280 -2.0280 -2.0228 -2.0228 -2.0204 -2.0204 -2.0151 -2.0151 -2.0095 -2.0095 -1.9931 -1.9931 -1.9912 -1.9912 -1.9862 -1.9862 -1.9753 -1.9753 -1.9684 -1.9684 -1.9672 -1.9672 -1.9616 -1.9616 -1.9536 -1.9536 -1.9388 -1.9388 -1.9380 -1.9380 -1.9225 -1.9225 -1.9196 -1.9196 2.3744 2.3744 2.3745 2.3745 4.2846 4.2846 4.2851 4.2851 5.9489 5.9489 5.9514 5.9514 6.2353 6.2353 6.2371 6.2371 7.2810 7.2810 7.2831 7.2831 7.7000 7.7000 7.7027 7.7027 8.9255 8.9255 8.9328 8.9328 9.4873 9.4873 9.4881 9.4881 10.0156 10.0156 10.0317 10.0317 10.0627 10.0627 10.0658 10.0658 10.3515 10.3515 10.3863 10.3863 10.5314 10.5314 10.5539 10.5539 10.6201 10.6201 10.6454 10.6454 10.8165 10.8165 10.8799 10.8799 10.9440 10.9440 10.9724 10.9724 11.4245 11.4245 11.4434 11.4434 11.5226 11.5226 11.5470 11.5470 12.5192 12.5192 12.5589 12.5589 13.6018 13.6018 13.6208 13.6208 13.7023 13.7023 13.7330 13.7330 14.1474 14.1474 14.1523 14.1523 15.1305 15.1305 15.1459 15.1459 15.4657 15.4657 15.4746 15.4746 15.6143 15.6143 15.6191 15.6191 16.3558 16.3558 16.3570 16.3570 17.1986 17.1986 17.2081 17.2081 17.8803 17.8803 17.9046 17.9046 18.2931 18.2931 18.3272 18.3272 18.5261 18.5261 18.5279 18.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 20112 PWs) bands (ev): -79.2094 -79.2094 -79.2094 -79.2094 -79.2034 -79.2034 -79.2034 -79.2034 -44.9192 -44.9192 -44.9191 -44.9191 -44.9035 -44.9035 -44.9034 -44.9034 -43.2285 -43.2285 -43.2285 -43.2285 -43.2121 -43.2121 -43.2119 -43.2119 -43.1428 -43.1428 -43.1427 -43.1427 -43.1232 -43.1232 -43.1229 -43.1229 -2.6896 -2.6896 -2.6858 -2.6858 -2.6781 -2.6781 -2.6759 -2.6759 -2.6571 -2.6571 -2.6503 -2.6503 -2.6428 -2.6428 -2.6387 -2.6387 -2.5499 -2.5499 -2.5495 -2.5495 -2.5407 -2.5407 -2.5326 -2.5326 -2.5255 -2.5255 -2.5236 -2.5236 -2.5166 -2.5166 -2.5152 -2.5152 -2.5107 -2.5107 -2.5090 -2.5090 -2.5052 -2.5052 -2.5029 -2.5029 -2.4835 -2.4835 -2.4815 -2.4815 -2.4812 -2.4812 -2.4779 -2.4779 -2.2251 -2.2251 -2.2243 -2.2243 -2.2136 -2.2136 -2.2056 -2.2056 -2.1905 -2.1905 -2.1893 -2.1893 -2.1844 -2.1844 -2.1731 -2.1731 -2.1674 -2.1674 -2.1601 -2.1601 -2.1414 -2.1414 -2.1400 -2.1400 -2.0700 -2.0700 -2.0694 -2.0694 -2.0654 -2.0654 -2.0567 -2.0567 -2.0415 -2.0415 -2.0379 -2.0379 -2.0299 -2.0299 -2.0255 -2.0255 -2.0163 -2.0163 -2.0114 -2.0114 -2.0103 -2.0103 -2.0064 -2.0064 -1.9941 -1.9941 -1.9901 -1.9901 -1.9884 -1.9884 -1.9852 -1.9852 -1.9646 -1.9646 -1.9622 -1.9622 -1.9616 -1.9616 -1.9492 -1.9492 -1.9391 -1.9391 -1.9368 -1.9368 -1.9231 -1.9231 -1.9224 -1.9224 2.9437 2.9437 2.9438 2.9438 3.2779 3.2779 3.2779 3.2779 6.3327 6.3327 6.3358 6.3358 6.4285 6.4285 6.4346 6.4346 7.1761 7.1761 7.1774 7.1774 7.2677 7.2677 7.2772 7.2772 9.3370 9.3370 9.3449 9.3449 9.5354 9.5354 9.5389 9.5389 10.0543 10.0543 10.0615 10.0615 10.0658 10.0658 10.0824 10.0824 10.1606 10.1606 10.2070 10.2070 10.5993 10.5993 10.6072 10.6072 10.7198 10.7198 10.7248 10.7248 10.8507 10.8507 10.9485 10.9485 11.0411 11.0411 11.0882 11.0882 11.3884 11.3884 11.3893 11.3893 11.7904 11.7904 11.7992 11.7992 12.5797 12.5797 12.6161 12.6161 13.2883 13.2883 13.3120 13.3120 13.6234 13.6234 13.6257 13.6257 15.3621 15.3621 15.3934 15.3934 15.5453 15.5453 15.5809 15.5809 15.7963 15.7963 15.8205 15.8205 16.0456 16.0456 16.0548 16.0548 16.0803 16.0803 16.0818 16.0818 16.1906 16.1906 16.1956 16.1956 16.5751 16.5751 16.5846 16.5846 16.7094 16.7094 16.7426 16.7426 18.9187 18.9187 18.9251 18.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.2500 ( 20014 PWs) bands (ev): -79.2090 -79.2090 -79.2090 -79.2090 -79.2027 -79.2027 -79.2027 -79.2027 -44.9189 -44.9189 -44.9189 -44.9189 -44.9033 -44.9033 -44.9033 -44.9033 -43.2283 -43.2283 -43.2283 -43.2283 -43.2120 -43.2120 -43.2119 -43.2119 -43.1427 -43.1427 -43.1426 -43.1426 -43.1230 -43.1230 -43.1229 -43.1229 -2.6892 -2.6892 -2.6834 -2.6834 -2.6807 -2.6807 -2.6750 -2.6750 -2.6582 -2.6582 -2.6486 -2.6486 -2.6445 -2.6445 -2.6383 -2.6383 -2.5517 -2.5517 -2.5474 -2.5474 -2.5389 -2.5389 -2.5346 -2.5346 -2.5273 -2.5273 -2.5249 -2.5249 -2.5159 -2.5159 -2.5143 -2.5143 -2.5094 -2.5094 -2.5060 -2.5060 -2.5026 -2.5026 -2.4996 -2.4996 -2.4915 -2.4915 -2.4881 -2.4881 -2.4803 -2.4803 -2.4749 -2.4749 -2.2238 -2.2238 -2.2191 -2.2191 -2.2146 -2.2146 -2.2054 -2.2054 -2.1926 -2.1926 -2.1856 -2.1856 -2.1829 -2.1829 -2.1758 -2.1758 -2.1687 -2.1687 -2.1569 -2.1569 -2.1495 -2.1495 -2.1402 -2.1402 -2.0740 -2.0740 -2.0665 -2.0665 -2.0543 -2.0543 -2.0491 -2.0491 -2.0475 -2.0475 -2.0409 -2.0409 -2.0329 -2.0329 -2.0257 -2.0257 -2.0206 -2.0206 -2.0157 -2.0157 -2.0082 -2.0082 -2.0058 -2.0058 -1.9976 -1.9976 -1.9949 -1.9949 -1.9863 -1.9863 -1.9762 -1.9762 -1.9713 -1.9713 -1.9645 -1.9645 -1.9570 -1.9570 -1.9498 -1.9498 -1.9416 -1.9416 -1.9341 -1.9341 -1.9225 -1.9225 -1.9179 -1.9179 2.6076 2.6076 2.6174 2.6174 4.2513 4.2513 4.4097 4.4097 4.6818 4.6818 4.8852 4.8852 6.2083 6.2083 6.3409 6.3409 7.6661 7.6661 7.8465 7.8465 8.0235 8.0235 8.0842 8.0842 9.1947 9.1947 9.3240 9.3240 9.5825 9.5825 9.6305 9.6305 9.8526 9.8526 9.9038 9.9038 10.1419 10.1419 10.2223 10.2223 10.2391 10.2391 10.4659 10.4659 10.5042 10.5042 10.5543 10.5543 10.6460 10.6460 10.7101 10.7101 10.7192 10.7192 10.9709 10.9709 11.0005 11.0005 11.0359 11.0359 11.4173 11.4173 11.5154 11.5154 11.6150 11.6150 11.8152 11.8152 12.6504 12.6504 12.7631 12.7631 13.1347 13.1347 13.1754 13.1754 13.4779 13.4779 13.9133 13.9133 14.0858 14.0858 14.7071 14.7071 14.8668 14.8668 15.2321 15.2321 15.5372 15.5372 15.6052 15.6052 15.6571 15.6571 15.7720 15.7720 15.9351 15.9351 16.0645 16.0645 16.7030 16.7030 16.8792 16.8792 17.4225 17.4225 17.5741 17.5741 17.7014 17.7014 17.7400 17.7400 18.0916 18.0916 18.1706 18.1706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4081 0.4081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2500 ( 20040 PWs) bands (ev): -79.2090 -79.2090 -79.2090 -79.2090 -79.2030 -79.2030 -79.2030 -79.2030 -44.9190 -44.9190 -44.9189 -44.9189 -44.9034 -44.9034 -44.9034 -44.9034 -43.2283 -43.2283 -43.2283 -43.2283 -43.2121 -43.2121 -43.2119 -43.2119 -43.1427 -43.1427 -43.1426 -43.1426 -43.1230 -43.1230 -43.1229 -43.1229 -2.6874 -2.6874 -2.6850 -2.6850 -2.6786 -2.6786 -2.6770 -2.6770 -2.6570 -2.6570 -2.6523 -2.6523 -2.6417 -2.6417 -2.6387 -2.6387 -2.5504 -2.5504 -2.5457 -2.5457 -2.5414 -2.5414 -2.5309 -2.5309 -2.5283 -2.5283 -2.5256 -2.5256 -2.5207 -2.5207 -2.5167 -2.5167 -2.5098 -2.5098 -2.5073 -2.5073 -2.5039 -2.5039 -2.5020 -2.5020 -2.4894 -2.4894 -2.4879 -2.4879 -2.4756 -2.4756 -2.4732 -2.4732 -2.2250 -2.2250 -2.2193 -2.2193 -2.2167 -2.2167 -2.2079 -2.2079 -2.1889 -2.1889 -2.1859 -2.1859 -2.1831 -2.1831 -2.1794 -2.1794 -2.1717 -2.1717 -2.1597 -2.1597 -2.1562 -2.1562 -2.1410 -2.1410 -2.0687 -2.0687 -2.0683 -2.0683 -2.0597 -2.0597 -2.0545 -2.0545 -2.0425 -2.0425 -2.0348 -2.0348 -2.0339 -2.0339 -2.0219 -2.0219 -2.0144 -2.0144 -2.0131 -2.0131 -2.0114 -2.0114 -2.0043 -2.0043 -1.9992 -1.9992 -1.9885 -1.9885 -1.9878 -1.9878 -1.9870 -1.9870 -1.9674 -1.9674 -1.9625 -1.9625 -1.9531 -1.9531 -1.9440 -1.9440 -1.9371 -1.9371 -1.9316 -1.9316 -1.9262 -1.9262 -1.9202 -1.9202 3.1908 3.1908 3.1909 3.1909 3.4827 3.4827 3.4828 3.4828 5.1269 5.1269 5.1272 5.1272 5.4308 5.4308 5.4310 5.4310 8.2408 8.2408 8.2434 8.2434 8.3875 8.3875 8.3986 8.3986 9.3607 9.3607 9.3614 9.3614 9.7784 9.7784 9.7897 9.7897 9.8847 9.8847 9.8914 9.8914 10.1551 10.1551 10.2030 10.2030 10.2869 10.2869 10.3002 10.3002 10.5684 10.5684 10.6034 10.6034 10.6329 10.6329 10.6389 10.6389 10.8508 10.8508 10.9288 10.9288 11.1790 11.1790 11.2174 11.2174 11.5324 11.5324 11.5464 11.5464 12.0081 12.0081 12.0137 12.0137 12.7521 12.7521 12.7844 12.7844 13.2695 13.2695 13.3002 13.3002 13.6503 13.6503 13.6529 13.6529 14.4253 14.4253 14.4342 14.4342 14.5524 14.5524 14.5573 14.5573 14.6637 14.6637 14.6852 14.6852 15.1208 15.1208 15.1274 15.1274 16.6288 16.6288 16.6402 16.6402 16.7149 16.7149 16.7315 16.7315 17.6639 17.6639 17.6830 17.6830 17.9222 17.9222 17.9250 17.9250 18.0066 18.0066 18.0118 18.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6077 0.6077 0.1259 0.1259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.7581 ev ! total energy = -3176.59125482 Ry Harris-Foulkes estimate = -3176.59125483 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1843.05078037 Ry hartree contribution = 1140.80392238 Ry xc contribution = -639.00033320 Ry ewald contribution = -1835.34377606 Ry smearing contrib. (-TS) = -0.00028757 Ry convergence has been achieved in 10 iterations Writing output data file Ga3Co.save init_run : 9.78s CPU 9.96s WALL ( 1 calls) electrons : 330.21s CPU 332.92s WALL ( 1 calls) Called by init_run: wfcinit : 9.46s CPU 9.59s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 292.87s CPU 295.12s WALL ( 11 calls) sum_band : 35.58s CPU 36.02s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.77s CPU 1.79s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.52s WALL ( 414 calls) cegterg : 282.86s CPU 284.91s WALL ( 198 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.55s WALL ( 198 calls) addusdens : 0.32s CPU 0.33s WALL ( 11 calls) Called by *egterg: h_psi : 157.09s CPU 158.99s WALL ( 693 calls) s_psi : 30.93s CPU 30.89s WALL ( 693 calls) g_psi : 0.24s CPU 0.29s WALL ( 477 calls) cdiaghg : 58.47s CPU 58.63s WALL ( 657 calls) cegterg:over : 16.76s CPU 16.74s WALL ( 477 calls) cegterg:upda : 10.86s CPU 10.89s WALL ( 477 calls) cegterg:last : 5.83s CPU 5.87s WALL ( 198 calls) cdiaghg:chol : 3.37s CPU 3.36s WALL ( 657 calls) cdiaghg:inve : 2.66s CPU 2.67s WALL ( 657 calls) cdiaghg:para : 5.16s CPU 5.16s WALL ( 1314 calls) Called by h_psi: h_psi:vloc : 111.56s CPU 113.39s WALL ( 693 calls) h_psi:vnl : 44.77s CPU 44.85s WALL ( 693 calls) add_vuspsi : 23.76s CPU 23.76s WALL ( 693 calls) General routines calbec : 29.43s CPU 29.54s WALL ( 891 calls) fft : 0.08s CPU 0.09s WALL ( 211 calls) fftw : 128.72s CPU 130.99s WALL ( 630640 calls) Parallel routines fft_scatter : 76.71s CPU 78.62s WALL ( 630851 calls) PWSCF : 5m57.41s CPU 6m 4.41s WALL This run was terminated on: 12:14: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=