Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 14 4 2115 942 148 Max 26 15 5 2123 973 163 Sum 889 511 151 76221 34353 5569 bravais-lattice index = 14 lattice parameter (alat) = 6.2682 a.u. unit-cell volume = 765.1825 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 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)= 6.268221 celldm(2)= 1.000000 celldm(3)= 3.587579 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 3.587579 ) 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 0.278739 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 PseudoPot. # 3 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 As 5.00 74.92160 As( 1.00) C 4.00 12.01070 C( 1.00) Nb 13.00 92.90640 Nb( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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 [1,0,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0929132), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0929132), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0929132), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0929132), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0929132), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0929132), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0929132), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0929132), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0929132), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0929132), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0929132), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0929132), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0929132), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0929132), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0929132), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 76221 G-vectors FFT dimensions: ( 40, 40, 135) Smooth grid: 34353 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 276, 84) NL pseudopotentials 0.40 Mb ( 138, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2119) G-vector shells 0.01 Mb ( 1033) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 276, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.49 Mb ( 192, 2, 84) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 69.99416, renormalised to 70.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -537.42627078 Ry Harris-Foulkes estimate = -538.70811109 Ry estimated scf accuracy < 1.59434420 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 4.6 total cpu time spent up to now is 15.2 secs total energy = -537.17747136 Ry Harris-Foulkes estimate = -539.76529140 Ry estimated scf accuracy < 7.08914145 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.1 total cpu time spent up to now is 20.7 secs total energy = -538.32984546 Ry Harris-Foulkes estimate = -538.41444875 Ry estimated scf accuracy < 0.22589665 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.9 total cpu time spent up to now is 25.2 secs total energy = -538.36773520 Ry Harris-Foulkes estimate = -538.37075665 Ry estimated scf accuracy < 0.00706169 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 6.0 total cpu time spent up to now is 32.8 secs total energy = -538.36013761 Ry Harris-Foulkes estimate = -538.37616252 Ry estimated scf accuracy < 0.13121768 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 5.7 total cpu time spent up to now is 39.7 secs total energy = -538.36918738 Ry Harris-Foulkes estimate = -538.37056368 Ry estimated scf accuracy < 0.01360068 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.8 total cpu time spent up to now is 43.7 secs total energy = -538.36979730 Ry Harris-Foulkes estimate = -538.36981362 Ry estimated scf accuracy < 0.00006390 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-08, avg # of iterations = 5.2 total cpu time spent up to now is 50.6 secs total energy = -538.36984235 Ry Harris-Foulkes estimate = -538.36984723 Ry estimated scf accuracy < 0.00003311 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 1.8 total cpu time spent up to now is 54.3 secs total energy = -538.36984365 Ry Harris-Foulkes estimate = -538.36984440 Ry estimated scf accuracy < 0.00000341 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 3.1 total cpu time spent up to now is 58.9 secs total energy = -538.36984422 Ry Harris-Foulkes estimate = -538.36984426 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 3.3 total cpu time spent up to now is 64.0 secs total energy = -538.36984425 Ry Harris-Foulkes estimate = -538.36984426 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 67.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4225 PWs) bands (ev): -38.8378 -38.8378 -38.8346 -38.8346 -38.7475 -38.7475 -38.7440 -38.7440 -16.4383 -16.4383 -16.4116 -16.4116 -16.1967 -16.1967 -16.1761 -16.1761 -14.4913 -14.4913 -14.4481 -14.4481 -14.1211 -14.1211 -14.1192 -14.1192 -14.1151 -14.1151 -14.0624 -14.0624 -14.0264 -14.0264 -14.0202 -14.0202 3.0370 3.0370 3.6467 3.6467 4.7368 4.7368 5.8168 5.8168 9.5079 9.5079 10.8678 10.8678 11.9753 11.9753 11.9871 11.9871 12.1929 12.1929 12.2167 12.2167 12.6698 12.6698 14.9062 14.9062 15.0370 15.0370 15.0372 15.0372 15.3265 15.3265 15.5517 15.5517 15.5643 15.5643 15.6514 15.6514 15.6784 15.6784 16.8222 16.8222 16.9226 16.9226 16.9459 16.9459 17.4887 17.4887 17.6343 17.6343 17.8834 17.8834 17.9718 17.9718 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 0.0263 0.0263 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 0.0929 ( 4232 PWs) bands (ev): -38.8372 -38.8372 -38.8354 -38.8354 -38.7467 -38.7467 -38.7448 -38.7448 -16.4320 -16.4320 -16.4188 -16.4188 -16.1911 -16.1911 -16.1809 -16.1809 -14.4817 -14.4817 -14.4602 -14.4602 -14.1197 -14.1197 -14.1166 -14.1166 -14.1037 -14.1037 -14.0755 -14.0755 -14.0248 -14.0248 -14.0217 -14.0217 3.1462 3.1462 3.4300 3.4300 5.0537 5.0537 5.5694 5.5694 9.8001 9.8001 10.4426 10.4426 12.0239 12.0239 12.0380 12.0380 12.1320 12.1320 12.1518 12.1518 13.1820 13.1820 14.1249 14.1249 15.2110 15.2110 15.2487 15.2487 15.4820 15.4820 15.5647 15.5647 15.6619 15.6619 15.7660 15.7660 15.9293 15.9293 16.2234 16.2234 16.2961 16.2961 16.5608 16.5608 17.9347 17.9347 17.9451 17.9451 18.2390 18.2390 18.2446 18.2446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4274 PWs) bands (ev): -38.8296 -38.8296 -38.8261 -38.8261 -38.7455 -38.7455 -38.7414 -38.7414 -16.4429 -16.4429 -16.4186 -16.4186 -16.2229 -16.2229 -16.2037 -16.2037 -14.4931 -14.4931 -14.4514 -14.4514 -14.1928 -14.1928 -14.1712 -14.1712 -14.1048 -14.1048 -14.0796 -14.0796 -14.0539 -14.0539 -14.0464 -14.0464 3.3202 3.3202 3.8409 3.8409 4.9081 4.9081 5.7474 5.7474 9.8569 9.8569 11.1340 11.1340 11.2919 11.2919 11.9229 11.9229 12.1027 12.1027 12.3068 12.3068 13.4604 13.4604 14.0539 14.0539 14.2582 14.2582 14.6858 14.6858 14.9614 14.9614 15.1427 15.1427 15.1970 15.1970 15.3173 15.3173 15.8638 15.8638 16.8621 16.8621 16.9176 16.9176 17.3021 17.3021 17.4052 17.4052 17.4107 17.4107 17.9401 17.9401 18.5170 18.5170 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 0.0014 0.0014 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 0.1443 0.0929 ( 4264 PWs) bands (ev): -38.8286 -38.8286 -38.8268 -38.8268 -38.7444 -38.7444 -38.7424 -38.7424 -16.4372 -16.4372 -16.4251 -16.4251 -16.2177 -16.2177 -16.2081 -16.2081 -14.4838 -14.4838 -14.4631 -14.4631 -14.1859 -14.1859 -14.1754 -14.1754 -14.0972 -14.0972 -14.0839 -14.0839 -14.0538 -14.0538 -14.0502 -14.0502 3.4166 3.4166 3.6623 3.6623 5.1582 5.1582 5.5622 5.5622 10.0697 10.0697 10.5878 10.5878 11.7150 11.7150 11.9036 11.9036 12.1484 12.1484 12.2498 12.2498 13.5437 13.5437 13.9152 13.9152 14.2373 14.2373 14.5190 14.5190 15.1061 15.1061 15.2315 15.2315 15.2926 15.2926 15.3085 15.3085 15.9098 15.9098 16.2814 16.2814 16.8626 16.8626 16.9925 16.9925 17.8680 17.8680 17.9485 17.9485 18.3066 18.3066 18.3887 18.3887 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4278 PWs) bands (ev): -38.8074 -38.8074 -38.8037 -38.8037 -38.7400 -38.7400 -38.7364 -38.7364 -16.4549 -16.4549 -16.4357 -16.4357 -16.2906 -16.2906 -16.2749 -16.2749 -14.4965 -14.4965 -14.4602 -14.4602 -14.3012 -14.3012 -14.2785 -14.2785 -14.1786 -14.1786 -14.1665 -14.1665 -14.0854 -14.0854 -14.0608 -14.0608 4.0792 4.0792 4.3539 4.3539 5.2596 5.2596 5.6054 5.6054 10.3424 10.3424 11.1573 11.1573 11.5670 11.5670 11.9614 11.9614 12.2635 12.2635 12.4715 12.4715 12.5829 12.5829 12.8977 12.8977 13.0484 13.0484 13.7833 13.7833 14.3538 14.3538 14.4916 14.4916 14.5521 14.5521 15.4883 15.4883 16.3488 16.3488 17.3140 17.3140 17.3184 17.3184 17.3885 17.3885 17.4079 17.4079 17.8778 17.8778 18.2091 18.2092 18.7417 18.7417 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 0.0000 0.0000 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 0.2887 0.0929 ( 4290 PWs) bands (ev): -38.8066 -38.8066 -38.8047 -38.8047 -38.7392 -38.7392 -38.7372 -38.7372 -16.4504 -16.4504 -16.4409 -16.4409 -16.2863 -16.2863 -16.2785 -16.2785 -14.4885 -14.4885 -14.4705 -14.4705 -14.2948 -14.2948 -14.2836 -14.2836 -14.1750 -14.1750 -14.1689 -14.1689 -14.0794 -14.0794 -14.0671 -14.0671 4.1359 4.1359 4.2699 4.2699 5.3604 5.3604 5.5299 5.5299 10.4816 10.4816 10.8404 10.8404 11.7941 11.7941 11.9458 11.9458 12.3091 12.3091 12.4121 12.4121 12.6081 12.6081 12.7193 12.7193 13.3105 13.3105 13.6495 13.6495 14.3737 14.3737 14.4739 14.4739 14.7120 14.7120 15.1548 15.1548 16.6152 16.6152 16.9711 16.9711 17.2743 17.2743 17.4281 17.4281 17.8110 17.8110 17.9089 17.9089 18.3972 18.3972 18.4298 18.4298 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 0.0000 0.0000 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 0.4330-0.0000 ( 4318 PWs) bands (ev): -38.7821 -38.7821 -38.7788 -38.7788 -38.7380 -38.7380 -38.7343 -38.7343 -16.4636 -16.4636 -16.4493 -16.4493 -16.3692 -16.3692 -16.3568 -16.3568 -14.4975 -14.4975 -14.4705 -14.4705 -14.4053 -14.4053 -14.3859 -14.3859 -14.2507 -14.2507 -14.2304 -14.2304 -14.1082 -14.1082 -14.0835 -14.0835 4.7913 4.7913 5.0157 5.0157 5.4851 5.4851 5.7722 5.7722 10.4004 10.4004 10.4391 10.4391 11.2440 11.2440 12.1609 12.1609 12.1824 12.1824 12.3627 12.3627 12.4916 12.4916 12.5213 12.5213 12.5767 12.5767 13.2531 13.2531 13.5484 13.5484 14.0737 14.0737 14.4716 14.4716 15.5954 15.5954 17.1302 17.1302 17.5822 17.5822 17.9021 17.9021 18.0031 18.0031 18.3059 18.3059 18.4071 18.4071 18.4670 18.4670 18.7307 18.7307 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 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.0929 ( 4303 PWs) bands (ev): -38.7813 -38.7813 -38.7794 -38.7794 -38.7369 -38.7369 -38.7351 -38.7351 -16.4604 -16.4604 -16.4532 -16.4532 -16.3657 -16.3657 -16.3596 -16.3596 -14.4916 -14.4916 -14.4783 -14.4783 -14.3999 -14.3999 -14.3904 -14.3904 -14.2454 -14.2454 -14.2353 -14.2353 -14.1017 -14.1017 -14.0894 -14.0894 4.8343 4.8343 4.9412 4.9412 5.5749 5.5749 5.7131 5.7131 10.3915 10.3915 10.4111 10.4111 11.4282 11.4282 11.8232 11.8232 12.2509 12.2509 12.4050 12.4050 12.4945 12.4945 12.5121 12.5121 12.7649 12.7649 13.1049 13.1049 13.6669 13.6669 13.9289 13.9289 14.7095 14.7095 15.2407 15.2407 17.4996 17.4996 17.7318 17.7318 17.9383 17.9383 18.0632 18.0632 18.0915 18.0915 18.3025 18.3025 18.4468 18.4468 18.5005 18.5005 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 4314 PWs) bands (ev): -38.7693 -38.7693 -38.7654 -38.7654 -38.7395 -38.7395 -38.7359 -38.7359 -16.4602 -16.4602 -16.4475 -16.4475 -16.4110 -16.4110 -16.4002 -16.4002 -14.4869 -14.4869 -14.4627 -14.4627 -14.4621 -14.4621 -14.4455 -14.4455 -14.2713 -14.2713 -14.2474 -14.2474 -14.1195 -14.1195 -14.0954 -14.0954 4.8630 4.8630 5.4221 5.4221 5.5337 5.5337 6.2342 6.2342 9.5164 9.5164 10.6056 10.6056 10.6225 10.6225 12.0960 12.0960 12.2732 12.2732 12.4025 12.4025 12.4851 12.4851 12.5950 12.5950 12.6906 12.6906 13.1835 13.1835 13.3841 13.3841 13.8492 13.8492 14.4619 14.4619 15.7485 15.7485 17.6547 17.6547 17.8441 17.8441 18.2461 18.2461 18.3903 18.3903 18.4744 18.4744 18.5743 18.5743 18.9552 18.9552 19.0773 19.0773 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0929 ( 4308 PWs) bands (ev): -38.7682 -38.7682 -38.7667 -38.7667 -38.7384 -38.7384 -38.7365 -38.7365 -16.4574 -16.4574 -16.4512 -16.4512 -16.4078 -16.4078 -16.4024 -16.4024 -14.4824 -14.4824 -14.4721 -14.4721 -14.4549 -14.4549 -14.4484 -14.4484 -14.2653 -14.2653 -14.2535 -14.2535 -14.1130 -14.1130 -14.1010 -14.1010 4.9390 4.9390 5.1539 5.1539 5.8362 5.8362 6.1218 6.1218 9.6430 9.6430 10.0172 10.0172 11.3541 11.3541 12.0481 12.0481 12.1811 12.1811 12.3287 12.3287 12.3762 12.3762 12.4833 12.4833 12.8436 12.8436 13.0440 13.0440 13.5433 13.5433 13.7554 13.7554 14.7469 14.7469 15.3602 15.3602 17.9087 17.9087 18.0773 18.0773 18.2136 18.2136 18.4328 18.4328 18.4649 18.4649 18.6293 18.6293 18.7304 18.7304 19.0592 19.0592 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 4263 PWs) bands (ev): -38.8140 -38.8140 -38.8104 -38.8104 -38.7414 -38.7414 -38.7373 -38.7373 -16.4513 -16.4513 -16.4306 -16.4306 -16.2696 -16.2696 -16.2529 -16.2529 -14.4951 -14.4951 -14.4568 -14.4568 -14.2712 -14.2712 -14.2490 -14.2490 -14.1484 -14.1484 -14.1407 -14.1407 -14.0841 -14.0841 -14.0599 -14.0599 3.8452 3.8452 4.2010 4.2010 5.1703 5.1703 5.6329 5.6329 10.4604 10.4604 10.7929 10.7929 11.5791 11.5791 11.8758 11.8758 12.2301 12.2301 12.3665 12.3665 13.0650 13.0650 13.4430 13.4430 13.6108 13.6108 13.6798 13.6798 14.2893 14.2893 14.4733 14.4733 14.9143 14.9143 15.6463 15.6463 15.8418 15.8418 16.4233 16.4233 16.9368 16.9368 17.5750 17.5750 17.8626 17.8626 17.9768 17.9768 18.5365 18.5365 18.5893 18.5893 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 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 = 0.1250 0.2165 0.0929 ( 4283 PWs) bands (ev): -38.8132 -38.8132 -38.8115 -38.8115 -38.7405 -38.7405 -38.7385 -38.7385 -16.4465 -16.4465 -16.4362 -16.4362 -16.2651 -16.2651 -16.2568 -16.2568 -14.4866 -14.4866 -14.4675 -14.4675 -14.2648 -14.2648 -14.2537 -14.2537 -14.1475 -14.1475 -14.1397 -14.1397 -14.0795 -14.0795 -14.0658 -14.0658 3.9159 3.9159 4.0878 4.0878 5.3094 5.3094 5.5346 5.5346 10.5206 10.5206 10.6787 10.6787 11.7084 11.7084 11.8529 11.8529 12.2584 12.2584 12.3221 12.3221 13.1132 13.1132 13.2747 13.2747 13.6771 13.6771 13.6845 13.6845 14.3401 14.3401 14.4526 14.4526 14.9428 14.9428 15.2797 15.2797 16.1070 16.1070 16.4697 16.4697 17.2681 17.2681 17.5458 17.5458 17.6596 17.6596 18.0159 18.0159 18.4215 18.4215 18.6854 18.6854 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 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 = 0.1250 0.3608-0.0000 ( 4300 PWs) bands (ev): -38.7900 -38.7900 -38.7865 -38.7865 -38.7380 -38.7380 -38.7344 -38.7344 -16.4618 -16.4618 -16.4460 -16.4460 -16.3421 -16.3421 -16.3287 -16.3287 -14.4977 -14.4977 -14.4668 -14.4668 -14.3678 -14.3678 -14.3481 -14.3481 -14.2300 -14.2300 -14.2144 -14.2144 -14.1136 -14.1136 -14.0871 -14.0871 4.6993 4.6993 4.7841 4.7841 5.4518 5.4518 5.5527 5.5527 10.5932 10.5932 11.2345 11.2345 11.4332 11.4332 11.7112 11.7112 12.1516 12.1516 12.3953 12.3953 12.4545 12.4545 12.4752 12.4752 12.9196 12.9196 13.3275 13.3275 13.5712 13.5712 13.9552 13.9552 14.6642 14.6642 15.5239 15.5239 15.8677 15.8677 16.7869 16.7869 17.8511 17.8511 18.2061 18.2061 18.2563 18.2563 18.4954 18.4954 18.5416 18.5416 18.8069 18.8069 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 0.2650 0.2650 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 = 0.1250 0.3608 0.0929 ( 4310 PWs) bands (ev): -38.7893 -38.7893 -38.7875 -38.7875 -38.7371 -38.7371 -38.7352 -38.7352 -16.4582 -16.4582 -16.4503 -16.4503 -16.3384 -16.3384 -16.3318 -16.3318 -14.4915 -14.4915 -14.4747 -14.4747 -14.3632 -14.3632 -14.3518 -14.3518 -14.2277 -14.2277 -14.2162 -14.2162 -14.1077 -14.1077 -14.0928 -14.0928 4.7188 4.7188 4.7616 4.7616 5.4782 5.4782 5.5285 5.5285 10.6940 10.6940 10.9676 10.9676 11.5777 11.5777 11.7193 11.7193 12.2214 12.2214 12.3606 12.3606 12.4744 12.4744 12.4995 12.4995 12.9942 12.9942 13.2127 13.2127 13.6079 13.6079 13.7936 13.7936 14.8257 14.8257 15.1392 15.1392 16.4596 16.4596 16.9496 16.9496 17.5333 17.5333 17.6474 17.6474 18.1727 18.1727 18.2772 18.2772 18.9269 18.9269 19.0684 19.0684 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 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 4313 PWs) bands (ev): -38.7690 -38.7690 -38.7659 -38.7659 -38.7394 -38.7394 -38.7357 -38.7357 -16.4615 -16.4615 -16.4489 -16.4489 -16.4045 -16.4045 -16.3934 -16.3934 -14.5054 -14.5054 -14.4820 -14.4820 -14.4274 -14.4274 -14.4110 -14.4110 -14.2785 -14.2785 -14.2547 -14.2547 -14.1374 -14.1374 -14.1118 -14.1118 5.0168 5.0168 5.4006 5.4006 5.5687 5.5687 5.9868 5.9868 9.9877 9.9877 10.7762 10.7762 10.8221 10.8221 11.8993 11.8993 12.2388 12.2388 12.3538 12.3538 12.3972 12.3972 12.6932 12.6932 12.7248 12.7248 13.0216 13.0216 13.0992 13.0992 13.8327 13.8327 14.3135 14.3135 15.4981 15.4981 16.8860 16.8860 17.8012 17.8012 17.8389 17.8389 18.2578 18.2578 18.4581 18.4581 18.5964 18.5964 18.7616 18.7616 19.0930 19.0930 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 0.0002 0.0002 0.0000 0.0000 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 = 0.1250 0.5052 0.0929 ( 4302 PWs) bands (ev): -38.7683 -38.7683 -38.7666 -38.7666 -38.7383 -38.7383 -38.7365 -38.7365 -16.4588 -16.4588 -16.4525 -16.4525 -16.4012 -16.4012 -16.3958 -16.3958 -14.5025 -14.5025 -14.4855 -14.4855 -14.4259 -14.4259 -14.4127 -14.4127 -14.2743 -14.2743 -14.2589 -14.2589 -14.1314 -14.1314 -14.1170 -14.1170 5.0753 5.0753 5.2358 5.2358 5.7426 5.7426 5.9201 5.9201 10.0787 10.0787 10.3558 10.3558 11.3142 11.3142 11.7361 11.7361 12.2721 12.2721 12.3249 12.3249 12.4498 12.4498 12.5832 12.5832 12.8210 12.8210 12.9389 12.9389 13.2347 13.2347 13.5533 13.5533 14.6877 14.6877 15.2322 15.2322 17.0124 17.0124 17.3697 17.3697 18.0668 18.0668 18.3635 18.3635 18.5542 18.5542 18.6512 18.6512 18.9173 18.9173 19.1721 19.1721 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 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 4307 PWs) bands (ev): -38.7692 -38.7692 -38.7659 -38.7659 -38.7392 -38.7392 -38.7356 -38.7356 -16.4625 -16.4625 -16.4498 -16.4498 -16.3985 -16.3985 -16.3871 -16.3871 -14.5137 -14.5137 -14.4891 -14.4891 -14.4008 -14.4008 -14.3861 -14.3861 -14.2855 -14.2855 -14.2625 -14.2625 -14.1580 -14.1580 -14.1300 -14.1300 5.3330 5.3330 5.3569 5.3569 5.6044 5.6044 5.6128 5.6128 10.7091 10.7091 11.0339 11.0339 11.1931 11.1931 11.4874 11.4874 11.7697 11.7697 12.2737 12.2737 12.5766 12.5766 12.6564 12.6564 12.7642 12.7642 12.7918 12.7918 13.0757 13.0757 13.1484 13.1484 14.8856 14.8856 15.4756 15.4756 16.1155 16.1155 17.3103 17.3103 17.5697 17.5697 17.8687 17.8687 18.3293 18.3293 18.7085 18.7085 18.9313 18.9313 19.1391 19.1391 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 0.0000 0.0000 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 0.4330 0.0929 ( 4322 PWs) bands (ev): -38.7685 -38.7685 -38.7669 -38.7669 -38.7383 -38.7383 -38.7366 -38.7366 -16.4597 -16.4597 -16.4534 -16.4534 -16.3952 -16.3952 -16.3896 -16.3896 -14.5107 -14.5107 -14.4927 -14.4927 -14.3994 -14.3994 -14.3876 -14.3876 -14.2844 -14.2844 -14.2635 -14.2635 -14.1529 -14.1529 -14.1345 -14.1345 5.3334 5.3334 5.3573 5.3573 5.6060 5.6060 5.6103 5.6103 10.7475 10.7475 10.8799 10.8799 11.3470 11.3470 11.4742 11.4742 11.8620 11.8620 12.1196 12.1196 12.6418 12.6418 12.6681 12.6681 12.7595 12.7595 12.8208 12.8208 12.9849 12.9849 13.0926 13.0926 15.1525 15.1525 15.7113 15.7113 15.8233 15.8233 16.6173 16.6173 17.7904 17.7904 18.2467 18.2467 18.5329 18.5329 18.6033 18.6033 18.9228 18.9228 19.4016 19.4016 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 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 0.5774-0.0000 ( 4323 PWs) bands (ev): -38.7563 -38.7563 -38.7531 -38.7531 -38.7440 -38.7440 -38.7405 -38.7405 -16.4534 -16.4534 -16.4420 -16.4420 -16.4307 -16.4307 -16.4200 -16.4200 -14.5317 -14.5317 -14.5096 -14.5096 -14.3915 -14.3915 -14.3827 -14.3827 -14.3178 -14.3178 -14.2858 -14.2858 -14.1801 -14.1801 -14.1518 -14.1518 5.4180 5.4180 5.6544 5.6544 5.6604 5.6604 5.8757 5.8757 10.4363 10.4363 10.8063 10.8063 11.4976 11.4976 11.6011 11.6011 11.7023 11.7023 11.7800 11.7800 12.2113 12.2113 12.5214 12.5214 12.7145 12.7145 12.8830 12.8830 12.9747 12.9747 13.2140 13.2140 14.8497 14.8497 15.8751 15.8751 16.7129 16.7129 17.1514 17.1514 17.3185 17.3185 17.9295 17.9295 18.0955 18.0955 18.5240 18.5240 19.0708 19.0708 19.1365 19.1365 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 0.9882 0.9882 0.0000 0.0000 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 0.5774 0.0929 ( 4296 PWs) bands (ev): -38.7554 -38.7554 -38.7540 -38.7540 -38.7428 -38.7428 -38.7410 -38.7410 -16.4515 -16.4515 -16.4458 -16.4458 -16.4269 -16.4269 -16.4218 -16.4218 -14.5290 -14.5290 -14.5126 -14.5126 -14.3902 -14.3902 -14.3844 -14.3844 -14.3163 -14.3163 -14.2870 -14.2870 -14.1757 -14.1757 -14.1556 -14.1556 5.4505 5.4505 5.5407 5.5407 5.7689 5.7689 5.8485 5.8485 10.5119 10.5119 10.6939 10.6939 11.5095 11.5095 11.5653 11.5653 11.7529 11.7529 11.8157 11.8157 12.2443 12.2443 12.4199 12.4199 12.7698 12.7698 12.8768 12.8768 12.9939 12.9939 13.1469 13.1469 15.1530 15.1530 15.7327 15.7327 16.4632 16.4632 16.7148 16.7148 17.6974 17.6974 17.8841 17.8841 18.5421 18.5421 18.6502 18.6502 18.8198 18.8198 19.2061 19.2061 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 0.9864 0.9864 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 0.1443-0.0929 ( 4264 PWs) bands (ev): -38.8286 -38.8286 -38.8268 -38.8268 -38.7444 -38.7444 -38.7424 -38.7424 -16.4372 -16.4372 -16.4251 -16.4251 -16.2177 -16.2177 -16.2081 -16.2081 -14.4838 -14.4838 -14.4631 -14.4631 -14.1859 -14.1859 -14.1754 -14.1754 -14.0972 -14.0972 -14.0839 -14.0839 -14.0537 -14.0537 -14.0502 -14.0502 3.4166 3.4166 3.6623 3.6623 5.1582 5.1582 5.5622 5.5622 10.0697 10.0697 10.5878 10.5878 11.7150 11.7150 11.9036 11.9036 12.1484 12.1484 12.2498 12.2498 13.5437 13.5437 13.9152 13.9152 14.2373 14.2373 14.5190 14.5190 15.1061 15.1061 15.2315 15.2315 15.2926 15.2926 15.3085 15.3085 15.9098 15.9098 16.2814 16.2814 16.8627 16.8627 16.9925 16.9925 17.8680 17.8680 17.9485 17.9485 18.3066 18.3066 18.3888 18.3888 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0929 ( 4290 PWs) bands (ev): -38.8066 -38.8066 -38.8047 -38.8047 -38.7392 -38.7392 -38.7372 -38.7372 -16.4504 -16.4504 -16.4409 -16.4409 -16.2863 -16.2863 -16.2785 -16.2785 -14.4885 -14.4885 -14.4705 -14.4705 -14.2948 -14.2948 -14.2836 -14.2836 -14.1750 -14.1750 -14.1689 -14.1689 -14.0794 -14.0794 -14.0671 -14.0671 4.1359 4.1359 4.2699 4.2699 5.3604 5.3604 5.5299 5.5299 10.4816 10.4816 10.8404 10.8404 11.7942 11.7942 11.9458 11.9458 12.3091 12.3091 12.4121 12.4121 12.6081 12.6081 12.7193 12.7193 13.3105 13.3105 13.6495 13.6495 14.3737 14.3737 14.4739 14.4739 14.7120 14.7120 15.1548 15.1548 16.6152 16.6152 16.9711 16.9711 17.2744 17.2744 17.4281 17.4281 17.8110 17.8110 17.9089 17.9089 18.3972 18.3972 18.4298 18.4298 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 0.0000 0.0000 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 0.4330-0.0929 ( 4303 PWs) bands (ev): -38.7813 -38.7813 -38.7794 -38.7794 -38.7369 -38.7369 -38.7351 -38.7351 -16.4604 -16.4604 -16.4532 -16.4532 -16.3657 -16.3657 -16.3596 -16.3596 -14.4916 -14.4916 -14.4783 -14.4783 -14.3999 -14.3999 -14.3904 -14.3904 -14.2454 -14.2454 -14.2353 -14.2353 -14.1017 -14.1017 -14.0894 -14.0894 4.8343 4.8343 4.9412 4.9412 5.5749 5.5749 5.7131 5.7131 10.3915 10.3915 10.4111 10.4111 11.4282 11.4282 11.8232 11.8232 12.2509 12.2509 12.4050 12.4050 12.4945 12.4945 12.5121 12.5121 12.7649 12.7649 13.1049 13.1049 13.6669 13.6669 13.9289 13.9289 14.7095 14.7095 15.2407 15.2407 17.4996 17.4996 17.7319 17.7319 17.9384 17.9384 18.0632 18.0632 18.0915 18.0915 18.3025 18.3025 18.4468 18.4468 18.5005 18.5005 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1250 0.3608-0.0929 ( 4310 PWs) bands (ev): -38.7893 -38.7893 -38.7875 -38.7875 -38.7371 -38.7371 -38.7352 -38.7352 -16.4582 -16.4582 -16.4503 -16.4503 -16.3384 -16.3384 -16.3318 -16.3318 -14.4915 -14.4915 -14.4747 -14.4747 -14.3632 -14.3632 -14.3518 -14.3518 -14.2277 -14.2277 -14.2162 -14.2162 -14.1077 -14.1077 -14.0928 -14.0928 4.7188 4.7188 4.7616 4.7616 5.4782 5.4782 5.5285 5.5285 10.6940 10.6940 10.9676 10.9676 11.5777 11.5777 11.7193 11.7193 12.2214 12.2214 12.3607 12.3607 12.4744 12.4744 12.4995 12.4995 12.9942 12.9942 13.2127 13.2127 13.6079 13.6079 13.7936 13.7936 14.8257 14.8257 15.1392 15.1392 16.4596 16.4596 16.9496 16.9496 17.5333 17.5333 17.6474 17.6474 18.1727 18.1727 18.2772 18.2772 18.9269 18.9269 19.0684 19.0684 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 0.0000 0.0000 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 =-0.1250 0.5052-0.0929 ( 4302 PWs) bands (ev): -38.7683 -38.7683 -38.7666 -38.7666 -38.7383 -38.7383 -38.7365 -38.7365 -16.4588 -16.4588 -16.4525 -16.4525 -16.4012 -16.4012 -16.3958 -16.3958 -14.5025 -14.5025 -14.4855 -14.4855 -14.4259 -14.4259 -14.4127 -14.4127 -14.2743 -14.2743 -14.2589 -14.2589 -14.1314 -14.1314 -14.1170 -14.1170 5.0753 5.0753 5.2358 5.2358 5.7426 5.7426 5.9201 5.9201 10.0787 10.0787 10.3558 10.3558 11.3142 11.3142 11.7361 11.7361 12.2721 12.2721 12.3248 12.3248 12.4498 12.4498 12.5832 12.5832 12.8210 12.8210 12.9389 12.9389 13.2347 13.2347 13.5533 13.5533 14.6877 14.6877 15.2323 15.2323 17.0124 17.0124 17.3697 17.3697 18.0668 18.0668 18.3635 18.3635 18.5542 18.5542 18.6512 18.6512 18.9173 18.9173 19.1720 19.1720 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 0.0000 0.0000 0.0000 0.0000 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 16.7731 ev ! total energy = -538.36984425 Ry Harris-Foulkes estimate = -538.36984425 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.46422309 Ry hartree contribution = 86.09177889 Ry xc contribution = -106.96330315 Ry ewald contribution = -422.03400801 Ry smearing contrib. (-TS) = -0.00008890 Ry convergence has been achieved in 12 iterations Writing output data file Nb2AsC.save init_run : 2.32s CPU 2.55s WALL ( 1 calls) electrons : 61.34s CPU 63.80s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 2.04s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.31s CPU 55.33s WALL ( 12 calls) sum_band : 7.10s CPU 7.16s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.88s CPU 0.88s WALL ( 13 calls) mix_rho : 0.03s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 625 calls) cegterg : 51.50s CPU 52.15s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.52s WALL ( 300 calls) addusdens : 0.45s CPU 0.47s WALL ( 12 calls) Called by *egterg: h_psi : 25.96s CPU 26.43s WALL ( 1385 calls) s_psi : 4.32s CPU 4.30s WALL ( 1385 calls) g_psi : 0.09s CPU 0.06s WALL ( 1060 calls) cdiaghg : 16.79s CPU 16.87s WALL ( 1360 calls) cegterg:over : 1.97s CPU 2.08s WALL ( 1060 calls) cegterg:upda : 1.59s CPU 1.69s WALL ( 1060 calls) cegterg:last : 0.54s CPU 0.57s WALL ( 300 calls) cdiaghg:chol : 1.03s CPU 1.00s WALL ( 1360 calls) cdiaghg:inve : 0.68s CPU 0.68s WALL ( 1360 calls) cdiaghg:para : 1.22s CPU 1.25s WALL ( 2720 calls) Called by h_psi: h_psi:vloc : 20.46s CPU 20.86s WALL ( 1385 calls) h_psi:vnl : 5.35s CPU 5.44s WALL ( 1385 calls) add_vuspsi : 2.71s CPU 2.76s WALL ( 1385 calls) General routines calbec : 3.60s CPU 3.62s WALL ( 1685 calls) fft : 0.14s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 22.51s CPU 22.84s WALL ( 330960 calls) interpolate : 0.04s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 8.81s CPU 9.14s WALL ( 331447 calls) PWSCF : 1m 6.98s CPU 1m12.80s WALL This run was terminated on: 16:31:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=