Program PWSCF v.5.1.1 starts on 31Jul2015 at 6: 3:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 24 7 923 370 61 Max 44 25 8 926 381 64 Sum 2107 1159 361 44413 18017 3001 bravais-lattice index = 14 lattice parameter (alat) = 9.8001 a.u. unit-cell volume = 457.8599 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.800119 celldm(2)= 1.000000 celldm(3)= 0.561705 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.561705 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.780295 ) PseudoPot. # 1 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -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 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1978106), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.3956212), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.5934317), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.7912423), wk = 0.0061728 k( 6) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1924501 0.1978106), wk = 0.0370370 k( 8) = ( 0.0000000 0.1924501 0.3956212), wk = 0.0370370 k( 9) = ( 0.0000000 0.1924501 0.5934317), wk = 0.0370370 k( 10) = ( 0.0000000 0.1924501 0.7912423), wk = 0.0370370 k( 11) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3849002 0.1978106), wk = 0.0370370 k( 13) = ( 0.0000000 0.3849002 0.3956212), wk = 0.0370370 k( 14) = ( 0.0000000 0.3849002 0.5934317), wk = 0.0370370 k( 15) = ( 0.0000000 0.3849002 0.7912423), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5773503 0.1978106), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5773503 0.3956212), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5773503 0.5934317), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5773503 0.7912423), wk = 0.0185185 k( 21) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.2886751 0.1978106), wk = 0.0370370 k( 23) = ( 0.1666667 0.2886751 0.3956212), wk = 0.0370370 k( 24) = ( 0.1666667 0.2886751 0.5934317), wk = 0.0370370 k( 25) = ( 0.1666667 0.2886751 0.7912423), wk = 0.0370370 k( 26) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.4811252 0.1978106), wk = 0.0740741 k( 28) = ( 0.1666667 0.4811252 0.3956212), wk = 0.0740741 k( 29) = ( 0.1666667 0.4811252 0.5934317), wk = 0.0740741 k( 30) = ( 0.1666667 0.4811252 0.7912423), wk = 0.0740741 k( 31) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.5773503 0.1978106), wk = 0.0123457 k( 33) = ( 0.3333333 0.5773503 0.3956212), wk = 0.0123457 k( 34) = ( 0.3333333 0.5773503 0.5934317), wk = 0.0123457 k( 35) = ( 0.3333333 0.5773503 0.7912423), wk = 0.0123457 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0061728 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0061728 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0061728 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.1111111), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 0.2222222), wk = 0.0370370 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 10) = ( 0.0000000 0.1666667 0.4444444), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0370370 k( 13) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0370370 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0185185 k( 18) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0185185 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 22) = ( 0.1666667 0.1666667 0.1111111), wk = 0.0370370 k( 23) = ( 0.1666667 0.1666667 0.2222222), wk = 0.0370370 k( 24) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.1666667 0.1666667 0.4444444), wk = 0.0370370 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 27) = ( 0.1666667 0.3333333 0.1111111), wk = 0.0740741 k( 28) = ( 0.1666667 0.3333333 0.2222222), wk = 0.0740741 k( 29) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 30) = ( 0.1666667 0.3333333 0.4444444), wk = 0.0740741 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 32) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0123457 k( 33) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0123457 k( 34) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0123457 k( 35) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0123457 Dense grid: 44413 G-vectors FFT dimensions: ( 60, 60, 32) Smooth grid: 18017 G-vectors FFT dimensions: ( 45, 45, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 106, 64) NL pseudopotentials 0.12 Mb ( 53, 144) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 926) G-vector shells 0.00 Mb ( 449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 106, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.28 Mb ( 144, 2, 64) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 53.99750, renormalised to 54.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 40.1 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 50.9 secs total energy = -483.40021472 Ry Harris-Foulkes estimate = -484.21174551 Ry estimated scf accuracy < 1.86677496 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-03, avg # of iterations = 2.6 total cpu time spent up to now is 61.3 secs total energy = -483.72206379 Ry Harris-Foulkes estimate = -483.72863191 Ry estimated scf accuracy < 0.04383898 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 5.3 total cpu time spent up to now is 75.3 secs total energy = -483.72978321 Ry Harris-Foulkes estimate = -483.73154848 Ry estimated scf accuracy < 0.01642825 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 2.4 total cpu time spent up to now is 83.6 secs total energy = -483.73037032 Ry Harris-Foulkes estimate = -483.73081587 Ry estimated scf accuracy < 0.00668014 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 1.5 total cpu time spent up to now is 91.0 secs total energy = -483.73070900 Ry Harris-Foulkes estimate = -483.73073641 Ry estimated scf accuracy < 0.00042320 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-07, avg # of iterations = 4.8 total cpu time spent up to now is 104.2 secs total energy = -483.73075697 Ry Harris-Foulkes estimate = -483.73078012 Ry estimated scf accuracy < 0.00005497 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.1 total cpu time spent up to now is 113.6 secs total energy = -483.73076218 Ry Harris-Foulkes estimate = -483.73076653 Ry estimated scf accuracy < 0.00000811 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 124.7 secs total energy = -483.73076412 Ry Harris-Foulkes estimate = -483.73076599 Ry estimated scf accuracy < 0.00000398 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 135.3 secs total energy = -483.73076511 Ry Harris-Foulkes estimate = -483.73076523 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 2.3 total cpu time spent up to now is 144.6 secs total energy = -483.73076516 Ry Harris-Foulkes estimate = -483.73076516 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 3.1 total cpu time spent up to now is 155.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2237 PWs) bands (ev): -49.5481 -49.5481 -49.5019 -49.5019 -48.9018 -48.9018 -22.4621 -22.4621 -22.3213 -22.3213 -21.7721 -21.7721 -14.1528 -14.1528 -13.7320 -13.7320 -13.6132 -13.6132 -13.5397 -13.5397 -13.2456 -13.2456 -12.8080 -12.8080 1.3409 1.3409 3.8676 3.8676 4.2984 4.2984 10.3282 10.3282 12.8858 12.8858 13.2324 13.2324 13.3496 13.3496 13.8781 13.8781 13.9529 13.9529 14.6577 14.6577 14.7287 14.7287 15.4313 15.4313 16.3364 16.3364 17.8158 17.8158 18.6181 18.6181 18.9696 18.9696 20.2004 20.2004 20.4596 20.4596 21.3866 21.3866 21.6210 21.6210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1978 ( 2249 PWs) bands (ev): -49.5429 -49.5429 -49.4969 -49.4969 -48.8973 -48.8973 -22.4731 -22.4731 -22.3358 -22.3358 -21.7844 -21.7844 -14.1295 -14.1295 -13.7080 -13.7080 -13.6844 -13.6844 -13.6228 -13.6228 -13.2457 -13.2457 -12.8748 -12.8748 1.5760 1.5760 3.8166 3.8166 4.2073 4.2111 10.7310 10.7310 12.6711 12.6711 13.0632 13.1354 13.4375 13.4375 13.7754 13.7754 13.8684 13.9401 14.5891 14.5891 14.6069 14.7020 14.7873 14.7873 16.7915 16.7915 18.0937 18.3255 18.3255 18.3525 18.4655 18.4655 20.8754 20.8952 20.8952 21.0062 21.4906 21.5935 21.7934 21.7934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3956 ( 2238 PWs) bands (ev): -49.5295 -49.5295 -49.4841 -49.4841 -48.8858 -48.8858 -22.5019 -22.5019 -22.3725 -22.3725 -21.8155 -21.8155 -14.0698 -14.0697 -13.8585 -13.8585 -13.8216 -13.8216 -13.6420 -13.6420 -13.2502 -13.2502 -13.0377 -13.0377 2.1967 2.1967 3.6845 3.6845 3.9745 3.9800 11.7895 11.7895 12.1997 12.1997 12.5237 12.6036 13.0304 13.0304 13.5130 13.5130 13.7363 13.8036 14.3831 14.4121 14.4121 14.4853 14.5005 14.5005 17.6897 17.8101 17.8101 17.9776 18.0864 18.0864 19.6862 19.6862 20.9932 21.2348 21.2348 21.3214 21.6222 21.8245 21.9533 21.9534 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 0.2851 0.2851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5934 ( 2280 PWs) bands (ev): -49.5145 -49.5145 -49.4696 -49.4696 -48.8728 -48.8728 -22.5363 -22.5363 -22.4171 -22.4171 -21.8521 -21.8521 -14.0488 -14.0488 -14.0294 -14.0294 -14.0006 -14.0006 -13.5559 -13.5559 -13.2669 -13.2669 -13.2136 -13.2136 2.9746 2.9746 3.5284 3.5284 3.7022 3.7068 11.6230 11.6230 11.9478 11.9478 12.1191 12.1950 12.7170 12.7170 13.0935 13.1464 13.3088 13.3088 14.7209 14.7687 14.7687 14.8053 14.9579 14.9579 17.2803 17.3151 17.3151 17.5149 19.8336 19.8336 21.0542 21.3768 21.3768 21.4355 21.6215 21.6215 21.8067 22.0148 22.0918 22.0918 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 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 0.7912 ( 2280 PWs) bands (ev): -49.5045 -49.5045 -49.4600 -49.4600 -48.8643 -48.8643 -22.5596 -22.5596 -22.4470 -22.4470 -21.8763 -21.8763 -14.1731 -14.1731 -14.1504 -14.1504 -13.9545 -13.9545 -13.4839 -13.4839 -13.3234 -13.3234 -13.2928 -13.2928 3.4202 3.4202 3.5217 3.5234 3.5599 3.5599 10.7991 10.7991 11.7423 11.7423 11.9463 11.9832 12.3526 12.3526 12.6612 12.6901 14.1671 14.1671 15.1161 15.1192 15.1192 15.1677 15.3100 15.3100 16.8861 16.8861 16.9244 17.0294 21.2946 21.2946 21.3356 21.5803 21.7718 21.7718 21.8808 22.0313 22.0313 22.0560 22.8309 22.9641 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 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 0.1925-0.0000 ( 2268 PWs) bands (ev): -49.5454 -49.5454 -49.5047 -49.5047 -48.9020 -48.9020 -22.4538 -22.4537 -22.3286 -22.3284 -21.7749 -21.7749 -14.1303 -14.1278 -13.7770 -13.7720 -13.5694 -13.5688 -13.5339 -13.5331 -13.2797 -13.2771 -12.8117 -12.8115 1.5219 1.5262 3.7465 3.7885 4.1475 4.1871 10.4979 10.5081 12.2485 12.2632 13.1732 13.2535 13.3844 13.4971 13.8844 13.8967 13.9872 14.0030 14.6411 14.7506 14.8468 14.8916 15.7880 15.8114 16.0813 16.0931 17.0642 17.0780 18.5697 18.5976 19.7764 19.8544 20.4580 20.4739 20.6123 20.7043 20.9230 20.9436 21.6851 21.7178 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 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1978 ( 2248 PWs) bands (ev): -49.5401 -49.5401 -49.4996 -49.4996 -48.8974 -48.8974 -22.4649 -22.4648 -22.3426 -22.3425 -21.7866 -21.7865 -14.1091 -14.1064 -13.7807 -13.7732 -13.6257 -13.6166 -13.6132 -13.6063 -13.2768 -13.2743 -12.8770 -12.8765 1.7439 1.7498 3.7174 3.7570 4.0798 4.1186 10.8450 10.8631 12.1829 12.2210 12.9636 13.0273 13.4929 13.5249 13.7456 13.7973 13.9116 13.9698 14.1566 14.3243 14.7163 14.7846 15.4486 15.4803 16.6374 16.6504 17.3844 17.4463 18.2340 18.3182 19.4609 19.5085 20.6767 20.7517 21.0723 21.1689 21.3840 21.5573 21.8309 21.9031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3956 ( 2257 PWs) bands (ev): -49.5269 -49.5269 -49.4868 -49.4868 -48.8859 -48.8859 -22.4942 -22.4941 -22.3798 -22.3797 -21.8173 -21.8171 -14.0605 -14.0562 -13.8837 -13.8744 -13.8106 -13.8072 -13.6281 -13.6241 -13.2747 -13.2725 -13.0365 -13.0357 2.3246 2.3325 3.6329 3.6641 3.8988 3.9324 11.6812 11.7591 11.9267 12.0517 12.4317 12.5270 13.0402 13.0589 13.4433 13.4970 13.6019 13.6890 14.1569 14.2520 14.5332 14.5764 15.0093 15.0432 17.6123 17.6993 17.7149 17.8763 18.1323 18.1736 19.7029 19.7148 20.9754 21.1791 21.3794 21.5516 21.6790 21.8118 21.9459 22.0400 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 0.1046 0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5934 ( 2264 PWs) bands (ev): -49.5118 -49.5118 -49.4722 -49.4722 -48.8728 -48.8728 -22.5292 -22.5291 -22.4239 -22.4238 -21.8528 -21.8527 -14.0821 -14.0742 -14.0530 -14.0448 -13.9378 -13.9339 -13.5659 -13.5640 -13.2829 -13.2814 -13.2054 -13.2045 3.0282 3.0355 3.5283 3.5403 3.6895 3.7090 11.4159 11.4247 11.9697 12.0042 12.1688 12.2204 12.6349 12.6633 12.9835 13.0635 13.4234 13.4579 14.5252 14.6329 14.7398 14.8023 15.0980 15.1229 17.2445 17.3322 17.4265 17.6081 19.5948 19.6399 20.7609 20.8329 21.0958 21.2050 21.7194 21.9509 21.9814 21.9976 22.1938 22.3772 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 0.9970 0.9233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.7912 ( 2278 PWs) bands (ev): -49.5019 -49.5019 -49.4627 -49.4627 -48.8642 -48.8642 -22.5531 -22.5531 -22.4538 -22.4538 -21.8766 -21.8765 -14.1883 -14.1868 -14.1603 -14.1584 -13.9140 -13.9131 -13.5140 -13.5137 -13.3159 -13.3157 -13.2880 -13.2877 3.3571 3.3660 3.4976 3.5135 3.6778 3.6864 10.8198 10.8238 11.7582 11.7815 11.9494 11.9924 12.3585 12.3724 12.6738 12.7105 14.0350 14.0415 14.8886 14.9261 15.0758 15.0956 15.3564 15.3835 16.8024 16.8500 17.0447 17.1307 20.3999 20.4503 21.2081 21.3498 21.4875 21.5781 21.8198 21.8850 22.2274 22.3359 22.6768 22.9131 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 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 0.3849-0.0000 ( 2250 PWs) bands (ev): -49.5383 -49.5383 -49.5117 -49.5117 -48.9021 -48.9021 -22.4317 -22.4311 -22.3475 -22.3468 -21.7798 -21.7797 -14.0736 -14.0614 -13.8348 -13.8161 -13.5600 -13.5518 -13.5125 -13.5063 -13.3318 -13.3227 -12.8162 -12.8157 1.9943 2.0242 3.3259 3.4553 3.9206 4.0255 10.8267 10.8819 11.6138 11.6418 12.5518 12.6072 13.6927 13.7118 13.8660 13.8774 14.1985 14.2230 14.9639 15.1187 15.3454 15.3743 15.4711 15.5042 15.8863 15.9506 16.6508 16.6568 17.8297 17.9033 20.4119 20.5607 21.0382 21.1478 21.3322 21.5573 21.6298 21.6616 21.8186 21.9400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1978 ( 2252 PWs) bands (ev): -49.5331 -49.5331 -49.5066 -49.5066 -48.8976 -48.8976 -22.4435 -22.4429 -22.3617 -22.3611 -21.7911 -21.7909 -14.0577 -14.0461 -13.8398 -13.8234 -13.6270 -13.6148 -13.5711 -13.5643 -13.3271 -13.3169 -12.8798 -12.8784 2.1820 2.2162 3.3621 3.4943 3.8655 3.9774 10.9906 11.0847 11.6209 11.7055 12.6790 12.7442 13.2249 13.3172 13.8025 13.8893 14.1544 14.1653 14.3010 14.4815 14.8366 14.9176 15.7563 15.8217 16.3804 16.4089 17.0920 17.1221 17.9278 17.9941 20.0976 20.2572 20.9556 21.0948 21.4671 21.5332 21.7097 21.8661 22.0672 22.1834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3956 ( 2260 PWs) bands (ev): -49.5199 -49.5199 -49.4937 -49.4937 -48.8860 -48.8860 -22.4744 -22.4739 -22.3984 -22.3980 -21.8204 -21.8200 -14.0352 -14.0241 -13.9173 -13.9050 -13.7824 -13.7713 -13.6280 -13.6229 -13.3128 -13.3043 -13.0345 -13.0325 2.6569 2.6958 3.4302 3.5677 3.7194 3.8476 11.2070 11.2575 11.9064 11.9690 12.6179 12.7012 12.9263 12.9887 13.1723 13.2192 13.5337 13.6904 14.1928 14.2921 14.6053 14.6531 15.4891 15.5247 17.3387 17.3720 17.5684 17.7032 18.3646 18.4484 19.9082 19.9923 20.7749 20.9286 21.2508 21.2974 21.9572 22.0577 22.2861 22.4029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5934 ( 2260 PWs) bands (ev): -49.5049 -49.5049 -49.4790 -49.4790 -48.8728 -48.8728 -22.5111 -22.5108 -22.4418 -22.4416 -21.8544 -21.8540 -14.1063 -14.0944 -14.0783 -14.0651 -13.8470 -13.8428 -13.6074 -13.6046 -13.2975 -13.2925 -13.1987 -13.1969 3.1425 3.1704 3.5293 3.5664 3.6466 3.7074 11.1848 11.2096 11.8463 11.8802 12.1483 12.2478 12.6436 12.6921 12.9602 13.1430 13.5290 13.5803 14.1244 14.2595 14.6173 14.6430 15.4184 15.4524 17.1161 17.2824 17.6602 17.8485 19.1496 19.2300 20.3270 20.4038 20.8380 20.9738 21.7462 21.8990 22.0248 22.1698 22.5946 22.7075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7912 ( 2247 PWs) bands (ev): -49.4950 -49.4950 -49.4694 -49.4694 -48.8642 -48.8642 -22.5359 -22.5358 -22.4709 -22.4708 -21.8769 -21.8768 -14.2072 -14.2027 -14.1815 -14.1756 -13.8276 -13.8254 -13.5832 -13.5821 -13.3033 -13.3027 -13.2815 -13.2797 3.2443 3.2646 3.5400 3.5791 3.8215 3.8435 10.9517 10.9698 11.7255 11.8080 12.0183 12.0710 12.3005 12.3361 12.7178 12.7960 13.7004 13.7172 14.4595 14.5083 14.8190 14.8932 15.5631 15.5991 16.6200 16.7022 17.4142 17.5242 19.3299 19.3593 20.5975 20.6509 21.1471 21.2061 22.2663 22.2922 22.5356 22.7271 22.8014 23.0259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2252 PWs) bands (ev): -49.5326 -49.5326 -49.5173 -49.5173 -48.9022 -48.9022 -22.4141 -22.4141 -22.3630 -22.3630 -21.7822 -21.7822 -14.0259 -14.0259 -13.8458 -13.8458 -13.5855 -13.5855 -13.4941 -13.4941 -13.3359 -13.3359 -12.8172 -12.8172 2.4839 2.4839 2.9408 2.9408 3.9086 3.9086 10.9511 10.9511 11.7402 11.7402 11.9388 11.9388 13.8550 13.8550 14.0282 14.0282 14.4559 14.4559 14.9660 14.9660 15.0730 15.0730 15.7856 15.7856 15.8651 15.8651 16.8688 16.8688 17.1153 17.1153 20.8836 20.8836 21.4555 21.4555 21.6939 21.6939 22.0771 22.0771 22.2105 22.2105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1978 ( 2266 PWs) bands (ev): -49.5274 -49.5274 -49.5122 -49.5122 -48.8977 -48.8977 -22.4268 -22.4262 -22.3773 -22.3768 -21.7935 -21.7931 -14.0172 -14.0123 -13.8526 -13.8465 -13.6504 -13.6336 -13.5576 -13.5554 -13.3389 -13.3285 -12.8805 -12.8789 2.6287 2.6763 3.0123 3.0184 3.8436 3.8857 10.9376 11.0081 11.8177 11.8707 12.1120 12.1686 13.3761 13.4572 13.8870 14.0356 14.1204 14.2139 14.5361 14.6791 14.7703 14.8027 15.7218 15.7851 16.3296 16.3701 17.2216 17.3253 17.5512 17.5584 20.6505 20.7974 20.8766 20.9050 21.4170 21.5790 22.0658 22.0731 22.2665 22.3135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3956 ( 2268 PWs) bands (ev): -49.5144 -49.5144 -49.4993 -49.4993 -48.8861 -48.8861 -22.4590 -22.4580 -22.4137 -22.4129 -21.8220 -21.8214 -14.0190 -14.0067 -13.9250 -13.9191 -13.7602 -13.7501 -13.6482 -13.6432 -13.3239 -13.3133 -13.0337 -13.0314 3.0179 3.1150 3.1476 3.2029 3.7045 3.7930 10.9888 11.0236 11.9512 12.0089 12.7497 12.7833 12.8011 12.9153 12.9528 13.0471 13.6496 13.8282 14.2087 14.2260 14.6145 14.7504 15.6018 15.6652 17.2036 17.2295 17.5065 17.6484 18.4900 18.5582 19.9839 20.1911 20.6498 20.7914 20.9949 21.1043 22.2670 22.2729 22.4221 22.4382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5934 ( 2252 PWs) bands (ev): -49.4994 -49.4994 -49.4844 -49.4844 -48.8728 -48.8728 -22.4967 -22.4959 -22.4565 -22.4558 -21.8551 -21.8547 -14.1085 -14.0967 -14.0860 -14.0854 -13.7869 -13.7857 -13.6502 -13.6481 -13.2992 -13.2927 -13.1971 -13.1951 3.2062 3.2479 3.5399 3.5886 3.5928 3.7029 11.1635 11.2017 11.6074 11.6185 12.2625 12.3971 12.6341 12.6601 13.0093 13.3337 13.6624 13.6685 13.8008 13.9019 14.5261 14.6002 15.5500 15.5921 17.0359 17.2359 17.7933 17.9940 18.8969 18.9634 20.1525 20.2177 20.7186 20.8755 22.0200 22.1443 22.2768 22.3441 22.4481 22.5543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.7912 ( 2264 PWs) bands (ev): -49.4897 -49.4897 -49.4748 -49.4748 -48.8642 -48.8642 -22.5224 -22.5221 -22.4852 -22.4850 -21.8774 -21.8773 -14.2083 -14.2064 -14.1940 -14.1909 -13.7643 -13.7634 -13.6374 -13.6372 -13.2991 -13.2988 -13.2785 -13.2754 3.1955 3.2207 3.5609 3.6085 3.8921 3.9167 11.1327 11.1383 11.5926 11.6807 12.0857 12.1416 12.2990 12.3582 12.7408 12.8661 13.4488 13.4795 14.2351 14.3077 14.7610 14.7802 15.6548 15.6601 16.5405 16.6386 17.7242 17.8589 18.7978 18.8096 20.2507 20.2856 21.0437 21.0882 22.6742 22.7774 23.0054 23.0103 23.0865 23.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2259 PWs) bands (ev): -49.5404 -49.5404 -49.5096 -49.5096 -48.9021 -48.9021 -22.4378 -22.4378 -22.3418 -22.3418 -21.7785 -21.7785 -14.0839 -14.0839 -13.8157 -13.8157 -13.5566 -13.5566 -13.5122 -13.5122 -13.3171 -13.3171 -12.8148 -12.8148 1.8580 1.8580 3.5391 3.5391 3.9955 3.9955 10.7770 10.7770 11.7161 11.7161 12.8276 12.8276 13.5240 13.5240 13.8964 13.8964 14.1155 14.1155 15.0999 15.0999 15.1844 15.1844 15.6387 15.6387 15.8735 15.8735 16.7074 16.7074 18.1582 18.1582 20.5050 20.5050 20.7392 20.7392 20.9544 20.9544 21.3258 21.3258 22.1104 22.1104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1978 ( 2257 PWs) bands (ev): -49.5352 -49.5352 -49.5045 -49.5045 -48.8975 -48.8975 -22.4496 -22.4495 -22.3558 -22.3558 -21.7900 -21.7899 -14.0680 -14.0654 -13.8245 -13.8174 -13.6268 -13.6227 -13.5709 -13.5675 -13.3143 -13.3097 -12.8790 -12.8781 2.0519 2.0641 3.5545 3.5577 3.9356 3.9488 11.0315 11.0549 11.6793 11.6869 12.9130 12.9239 13.2038 13.2313 13.8455 13.8486 14.0683 14.1167 14.2336 14.3117 14.9979 15.0375 15.6242 15.6551 16.4472 16.4725 17.1434 17.1714 18.0318 18.0912 20.1301 20.2507 20.5625 20.7046 21.4066 21.4720 21.6611 21.8334 22.1502 22.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3956 ( 2251 PWs) bands (ev): -49.5220 -49.5220 -49.4916 -49.4916 -48.8860 -48.8860 -22.4799 -22.4798 -22.3928 -22.3928 -21.8195 -21.8192 -14.0407 -14.0335 -13.9077 -13.8942 -13.7932 -13.7894 -13.6221 -13.6176 -13.3035 -13.2986 -13.0346 -13.0331 2.5578 2.5784 3.5598 3.5764 3.7903 3.8209 11.5014 11.5348 11.6831 11.6901 12.6949 12.7542 12.8827 12.8901 13.3067 13.3215 13.7836 13.7873 13.9660 13.9910 14.8072 14.8522 15.2655 15.2699 17.4504 17.4756 17.7338 17.8242 18.1094 18.1690 19.9947 20.0511 20.8842 20.9895 21.4284 21.4808 21.6715 21.7377 22.4032 22.4285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5934 ( 2262 PWs) bands (ev): -49.5069 -49.5069 -49.4770 -49.4770 -48.8728 -48.8728 -22.5164 -22.5163 -22.4365 -22.4365 -21.8540 -21.8537 -14.1042 -14.0974 -14.0651 -14.0559 -13.8723 -13.8689 -13.5924 -13.5908 -13.2951 -13.2915 -13.1996 -13.1981 3.1143 3.1325 3.5302 3.5573 3.6644 3.7049 11.2491 11.2525 11.9312 11.9874 12.1220 12.2160 12.5992 12.7388 12.8948 13.0069 13.5452 13.5744 14.1170 14.2008 14.9317 14.9594 15.2020 15.2162 17.2556 17.2938 17.5945 17.7098 19.1392 19.2247 20.6451 20.7134 20.9906 21.2126 21.5909 21.7184 21.9359 22.0422 22.4664 22.5471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.7912 ( 2262 PWs) bands (ev): -49.4970 -49.4970 -49.4674 -49.4674 -48.8642 -48.8642 -22.5410 -22.5410 -22.4659 -22.4659 -21.8769 -21.8768 -14.2043 -14.2029 -14.1724 -14.1700 -13.8517 -13.8511 -13.5624 -13.5623 -13.3058 -13.3051 -13.2831 -13.2829 3.2649 3.2654 3.5724 3.5744 3.7776 3.7881 10.9126 10.9159 11.8043 11.8379 12.0073 12.0247 12.3066 12.3584 12.6981 12.7543 13.8064 13.8154 14.2711 14.3022 15.2832 15.3001 15.4031 15.4218 16.7201 16.7417 17.3157 17.3700 19.3628 19.4066 21.3063 21.4087 21.5088 21.5735 21.6859 21.7292 22.1108 22.1459 23.0087 23.0474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2251 PWs) bands (ev): -49.5326 -49.5326 -49.5172 -49.5172 -48.9022 -48.9022 -22.4135 -22.4131 -22.3640 -22.3635 -21.7822 -21.7821 -14.0198 -14.0128 -13.8594 -13.8497 -13.6012 -13.6006 -13.4851 -13.4844 -13.3328 -13.3299 -12.8163 -12.8162 2.3778 2.4057 3.0749 3.1380 3.8137 3.8507 11.0461 11.0759 11.4961 11.5046 12.0333 12.0630 13.8955 13.8994 14.0294 14.0365 14.3773 14.3902 15.0098 15.0669 15.1405 15.1433 15.6068 15.6356 15.8311 15.8346 16.8051 16.8292 17.4270 17.4746 20.7707 20.8074 21.2089 21.2874 21.5376 21.5640 21.9724 22.0766 22.0928 22.1375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1978 ( 2254 PWs) bands (ev): -49.5274 -49.5274 -49.5122 -49.5122 -48.8977 -48.8977 -22.4260 -22.4255 -22.3778 -22.3774 -21.7933 -21.7930 -14.0100 -14.0031 -13.8578 -13.8491 -13.6688 -13.6564 -13.5450 -13.5429 -13.3348 -13.3256 -12.8793 -12.8782 2.5367 2.5774 3.1532 3.2211 3.7611 3.8084 11.1039 11.1761 11.5429 11.5994 12.1319 12.1671 13.5618 13.5956 13.8774 13.9581 14.2004 14.2446 14.4465 14.5158 14.9860 15.0148 15.4818 15.5310 16.3871 16.4110 17.2528 17.3014 17.6304 17.6846 20.5561 20.6830 21.0081 21.1441 21.4091 21.4453 21.8673 21.9384 22.1493 22.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3956 ( 2252 PWs) bands (ev): -49.5143 -49.5143 -49.4992 -49.4992 -48.8861 -48.8861 -22.4582 -22.4576 -22.4138 -22.4133 -21.8217 -21.8214 -14.0162 -14.0095 -13.9110 -13.9027 -13.7873 -13.7791 -13.6358 -13.6334 -13.3216 -13.3123 -13.0324 -13.0308 2.9278 2.9833 3.3173 3.4059 3.6281 3.7108 11.1935 11.2243 11.7382 11.7711 12.2950 12.3217 13.0138 13.1457 13.2615 13.3541 13.7922 13.8862 14.1753 14.2470 14.7022 14.7780 15.3228 15.3703 17.2949 17.3153 17.6180 17.7231 18.2056 18.2575 20.3799 20.4760 20.8338 20.8885 21.0605 21.1395 21.7917 21.8529 22.5897 22.6898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5934 ( 2254 PWs) bands (ev): -49.4994 -49.4994 -49.4845 -49.4845 -48.8728 -48.8728 -22.4965 -22.4960 -22.4563 -22.4560 -21.8550 -21.8547 -14.1158 -14.1114 -14.0753 -14.0658 -13.7965 -13.7952 -13.6446 -13.6439 -13.2988 -13.2930 -13.1963 -13.1949 3.2110 3.2405 3.5409 3.5771 3.6133 3.6910 11.2540 11.2806 11.6505 11.6772 12.2113 12.2998 12.5531 12.7047 12.8929 13.1115 13.6177 13.6438 13.8612 13.9403 14.7795 14.8319 15.3639 15.3975 17.2169 17.3737 17.7397 17.8928 18.5059 18.5924 20.7613 20.7819 20.9677 21.1402 21.7441 21.8865 22.1370 22.1983 22.6562 22.7694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.7912 ( 2257 PWs) bands (ev): -49.4896 -49.4896 -49.4748 -49.4748 -48.8642 -48.8642 -22.5223 -22.5222 -22.4850 -22.4848 -21.8773 -21.8772 -14.2145 -14.2127 -14.1869 -14.1830 -13.7705 -13.7692 -13.6320 -13.6310 -13.2979 -13.2978 -13.2798 -13.2778 3.1739 3.1841 3.6360 3.6615 3.8565 3.8801 11.1513 11.1670 11.7421 11.8329 12.0585 12.1738 12.2762 12.3722 12.6925 12.8175 13.4271 13.4423 13.6759 13.7377 15.2423 15.2762 15.5980 15.6195 16.7051 16.7728 17.6955 17.7718 18.3328 18.3878 21.1158 21.1645 21.4217 21.4943 22.2445 22.3649 22.5202 22.6700 23.0140 23.1347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2250 PWs) bands (ev): -49.5249 -49.5249 -49.5249 -49.5249 -48.9023 -48.9023 -22.3889 -22.3889 -22.3873 -22.3873 -21.7833 -21.7833 -13.9639 -13.9639 -13.8903 -13.8903 -13.6369 -13.6369 -13.4722 -13.4722 -13.3265 -13.3265 -12.8155 -12.8155 2.7983 2.7983 2.8138 2.8138 3.6957 3.6957 11.4024 11.4024 11.4525 11.4525 11.5221 11.5221 13.9407 13.9407 14.5596 14.5596 14.6473 14.6473 14.6675 14.6675 14.6741 14.6741 15.6455 15.6455 16.0035 16.0035 17.0601 17.0601 17.2221 17.2221 20.8939 20.8939 21.2973 21.2973 21.4316 21.4316 21.8713 21.8713 22.3293 22.3293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1978 ( 2238 PWs) bands (ev): -49.5197 -49.5197 -49.5197 -49.5197 -48.8977 -48.8977 -22.4020 -22.4020 -22.4007 -22.4000 -21.7941 -21.7941 -13.9657 -13.9657 -13.8716 -13.8716 -13.7083 -13.6950 -13.5305 -13.5305 -13.3330 -13.3242 -12.8776 -12.8776 2.9062 2.9398 2.9398 2.9660 3.6405 3.6405 11.4578 11.5011 11.5011 11.5447 11.5607 11.5607 13.9149 13.9149 13.9920 14.0693 14.0693 14.0704 14.7628 14.7705 14.8394 14.8394 15.2629 15.2629 16.4358 16.4358 17.4047 17.4047 17.5307 17.5604 20.7499 20.7499 21.2048 21.2049 21.2329 21.5012 21.6417 21.6417 22.4185 22.4471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3956 ( 2253 PWs) bands (ev): -49.5068 -49.5068 -49.5068 -49.5068 -48.8861 -48.8861 -22.4365 -22.4365 -22.4352 -22.4342 -21.8223 -21.8223 -14.0061 -14.0061 -13.8814 -13.8657 -13.8238 -13.8238 -13.6350 -13.6350 -13.3227 -13.3136 -13.0301 -13.0301 3.2236 3.2290 3.2290 3.3182 3.4973 3.4973 11.5738 11.5738 11.5915 11.6505 11.6537 11.6537 13.1895 13.3652 13.3652 13.4517 13.9972 13.9972 14.4403 14.4403 14.8081 14.8365 14.8365 14.8900 17.3050 17.3050 17.8385 17.8385 17.9214 18.0075 20.7248 20.7248 21.0023 21.0023 21.0475 21.0918 21.6895 21.6895 22.6785 22.8084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5934 ( 2238 PWs) bands (ev): -49.4919 -49.4919 -49.4919 -49.4919 -48.8728 -48.8728 -22.4770 -22.4770 -22.4755 -22.4746 -21.8551 -21.8551 -14.1214 -14.1214 -14.0711 -14.0599 -13.7656 -13.7656 -13.6731 -13.6731 -13.2983 -13.2925 -13.1943 -13.1943 3.2624 3.2624 3.5728 3.5728 3.5844 3.6707 11.5181 11.5732 11.5872 11.5872 11.8766 11.8766 12.6304 12.9222 12.9222 12.9635 13.6383 13.6383 13.8060 13.8060 15.0369 15.0369 15.1348 15.1838 17.5955 17.5955 17.7974 17.9054 17.9054 17.9162 21.1987 21.1987 21.2560 21.3695 21.8786 21.8786 22.1925 22.1925 22.7201 22.7322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7912 ( 2250 PWs) bands (ev): -49.4822 -49.4822 -49.4822 -49.4822 -48.8642 -48.8642 -22.5046 -22.5046 -22.5027 -22.5023 -21.8773 -21.8773 -14.2190 -14.2190 -14.1878 -14.1838 -13.7215 -13.7215 -13.6757 -13.6757 -13.2956 -13.2956 -13.2793 -13.2774 3.1333 3.1333 3.7405 3.7405 3.8291 3.8640 11.4344 11.4909 11.6210 11.6210 12.3579 12.3579 12.3607 12.5179 12.5749 12.5749 13.1856 13.1856 13.2248 13.2248 15.4813 15.4813 15.6146 15.6205 17.1658 17.1658 17.3549 17.4157 17.9725 17.9725 21.9000 21.9287 21.9287 22.0578 22.2659 22.2659 22.4818 22.6160 22.6160 22.6473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.6737 ev ! total energy = -483.73076517 Ry Harris-Foulkes estimate = -483.73076516 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -35.74709000 Ry hartree contribution = 51.29642253 Ry xc contribution = -140.14115879 Ry ewald contribution = -359.13890129 Ry smearing contrib. (-TS) = -0.00003762 Ry convergence has been achieved in 11 iterations Writing output data file TaN.save init_run : 6.83s CPU 18.24s WALL ( 1 calls) electrons : 113.22s CPU 115.78s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 4.39s WALL ( 1 calls) potinit : 0.19s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 98.72s CPU 99.35s WALL ( 11 calls) sum_band : 12.30s CPU 12.62s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.74s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.37s WALL ( 12 calls) newd : 2.08s CPU 2.33s WALL ( 12 calls) mix_rho : 0.18s CPU 1.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.16s WALL ( 805 calls) cegterg : 96.35s CPU 96.89s WALL ( 385 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.71s WALL ( 385 calls) addusdens : 0.48s CPU 0.48s WALL ( 11 calls) Called by *egterg: h_psi : 46.54s CPU 47.46s WALL ( 1547 calls) s_psi : 5.27s CPU 5.33s WALL ( 1547 calls) g_psi : 0.06s CPU 0.09s WALL ( 1127 calls) cdiaghg : 31.30s CPU 31.08s WALL ( 1512 calls) cegterg:over : 7.20s CPU 6.86s WALL ( 1127 calls) cegterg:upda : 0.68s CPU 1.02s WALL ( 1127 calls) cegterg:last : 0.41s CPU 0.53s WALL ( 385 calls) Called by h_psi: h_psi:vloc : 35.77s CPU 36.38s WALL ( 1547 calls) h_psi:vnl : 10.74s CPU 11.00s WALL ( 1547 calls) add_vuspsi : 3.47s CPU 3.95s WALL ( 1547 calls) General routines calbec : 9.83s CPU 9.40s WALL ( 1932 calls) fft : 0.24s CPU 1.49s WALL ( 356 calls) ffts : 0.14s CPU 0.14s WALL ( 92 calls) fftw : 40.64s CPU 41.12s WALL ( 304148 calls) interpolate : 0.20s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 27.53s CPU 25.58s WALL ( 304596 calls) PWSCF : 2m 8.25s CPU 2m41.25s WALL This run was terminated on: 6: 6:19 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=