Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:11 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 2040 908 144 Max 25 15 5 2052 937 159 Sum 877 511 151 73673 33127 5399 bravais-lattice index = 14 lattice parameter (alat) = 6.2550 a.u. unit-cell volume = 738.9056 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 6.254993 celldm(2)= 1.000000 celldm(3)= 3.486405 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 3.486405 ) 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 0.286828 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) C 4.00 12.01070 C( 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 0.0956095), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0956095), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0956095), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0956095), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0956095), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0956095), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0956095), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0956095), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0956095), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0956095), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0956095), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0956095), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0956095), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0956095), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0956095), 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: 73673 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 33127 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 258, 86) NL pseudopotentials 0.46 Mb ( 129, 232) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2052) G-vector shells 0.01 Mb ( 942) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 258, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.61 Mb ( 232, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.99455, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 45.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 8.8 secs total energy = -538.19998220 Ry Harris-Foulkes estimate = -539.84382536 Ry estimated scf accuracy < 2.02900133 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 4.3 total cpu time spent up to now is 15.7 secs total energy = -537.90994737 Ry Harris-Foulkes estimate = -541.18069136 Ry estimated scf accuracy < 8.87344573 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 3.1 total cpu time spent up to now is 21.3 secs total energy = -539.38886590 Ry Harris-Foulkes estimate = -539.45717769 Ry estimated scf accuracy < 0.17801646 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 2.8 total cpu time spent up to now is 26.0 secs total energy = -539.41310321 Ry Harris-Foulkes estimate = -539.42166311 Ry estimated scf accuracy < 0.04483832 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-05, avg # of iterations = 5.6 total cpu time spent up to now is 31.7 secs total energy = -539.41412653 Ry Harris-Foulkes estimate = -539.42447417 Ry estimated scf accuracy < 0.10367025 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-05, avg # of iterations = 2.9 total cpu time spent up to now is 35.8 secs total energy = -539.41884342 Ry Harris-Foulkes estimate = -539.41901135 Ry estimated scf accuracy < 0.00056819 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 6.5 total cpu time spent up to now is 44.2 secs total energy = -539.41909036 Ry Harris-Foulkes estimate = -539.41913601 Ry estimated scf accuracy < 0.00033146 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 1.4 total cpu time spent up to now is 47.9 secs total energy = -539.41910601 Ry Harris-Foulkes estimate = -539.41910880 Ry estimated scf accuracy < 0.00000523 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 4.2 total cpu time spent up to now is 53.7 secs total energy = -539.41910837 Ry Harris-Foulkes estimate = -539.41910914 Ry estimated scf accuracy < 0.00000597 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 1.3 total cpu time spent up to now is 57.4 secs total energy = -539.41910857 Ry Harris-Foulkes estimate = -539.41910868 Ry estimated scf accuracy < 0.00000087 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.1 total cpu time spent up to now is 62.0 secs total energy = -539.41910866 Ry Harris-Foulkes estimate = -539.41910868 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-11, avg # of iterations = 3.3 total cpu time spent up to now is 67.0 secs total energy = -539.41910867 Ry Harris-Foulkes estimate = -539.41910868 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 71.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4105 PWs) bands (ev): -38.4162 -38.4162 -38.4108 -38.4108 -38.3118 -38.3118 -38.3059 -38.3059 -16.0319 -16.0319 -15.9934 -15.9934 -15.7608 -15.7608 -15.7316 -15.7316 -14.0930 -14.0930 -14.0336 -14.0336 -13.6969 -13.6969 -13.6898 -13.6898 -13.6880 -13.6880 -13.6097 -13.6097 -13.5872 -13.5872 -13.5781 -13.5781 1.5495 1.5495 1.7992 1.7992 5.1530 5.1530 5.8553 5.8553 9.3662 9.3662 11.1666 11.1666 11.7343 11.7343 11.9346 11.9346 11.9467 11.9467 12.4945 12.4945 12.5188 12.5188 13.5965 13.5965 13.6310 13.6310 14.1979 14.1979 15.3588 15.3588 15.4321 15.4321 15.6732 15.6732 15.7423 15.7423 15.7549 15.7549 15.9644 15.9644 16.0421 16.0421 17.2566 17.2566 17.2857 17.2857 17.3955 17.3955 18.0402 18.0402 18.0519 18.0519 18.1969 18.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9378 0.9378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0956 ( 4104 PWs) bands (ev): -38.4148 -38.4148 -38.4126 -38.4126 -38.3101 -38.3101 -38.3073 -38.3073 -16.0230 -16.0230 -16.0038 -16.0038 -15.7527 -15.7527 -15.7381 -15.7381 -14.0801 -14.0801 -14.0508 -14.0508 -13.6948 -13.6948 -13.6904 -13.6904 -13.6675 -13.6675 -13.6278 -13.6278 -13.5848 -13.5848 -13.5803 -13.5803 1.6071 1.6071 1.7315 1.7315 5.3170 5.3170 5.6645 5.6645 9.6808 9.6808 10.4327 10.4327 12.0311 12.0311 12.0439 12.0439 12.2892 12.2892 12.3052 12.3052 12.5567 12.5567 13.5866 13.5866 13.9996 13.9996 14.0289 14.0289 14.7869 14.7869 14.8224 14.8224 15.8239 15.8239 15.8338 15.8338 15.9831 15.9831 15.9932 15.9932 16.1892 16.1892 16.9161 16.9161 17.8406 17.8406 17.8462 17.8462 18.3153 18.3153 18.3361 18.3361 18.6533 18.6533 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4104 PWs) bands (ev): -38.4068 -38.4068 -38.4015 -38.4015 -38.3093 -38.3093 -38.3037 -38.3037 -16.0355 -16.0355 -16.0002 -16.0002 -15.7886 -15.7886 -15.7614 -15.7614 -14.0945 -14.0945 -14.0372 -14.0372 -13.7732 -13.7732 -13.7448 -13.7448 -13.6716 -13.6716 -13.6382 -13.6382 -13.6128 -13.6128 -13.5993 -13.5993 1.7384 1.7384 1.9324 1.9324 5.3381 5.3381 5.8299 5.8299 9.6681 9.6681 10.9497 10.9497 11.4370 11.4370 11.9135 11.9135 12.0657 12.0657 12.6246 12.6246 12.8171 12.8171 13.1956 13.1956 13.4695 13.4695 13.7725 13.7725 13.8192 13.8192 14.5945 14.5945 15.4208 15.4208 15.5623 15.5623 16.2257 16.2257 16.5558 16.5558 16.5855 16.5855 17.1747 17.1747 17.3056 17.3056 17.7087 17.7087 17.9433 17.9433 18.4669 18.4669 18.8549 18.8549 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0956 ( 4118 PWs) bands (ev): -38.4058 -38.4058 -38.4029 -38.4029 -38.3079 -38.3079 -38.3052 -38.3052 -16.0274 -16.0274 -16.0098 -16.0098 -15.7810 -15.7810 -15.7675 -15.7675 -14.0821 -14.0821 -14.0538 -14.0538 -13.7637 -13.7637 -13.7500 -13.7500 -13.6603 -13.6603 -13.6421 -13.6421 -13.6130 -13.6130 -13.6067 -13.6067 1.7840 1.7840 1.8808 1.8808 5.4566 5.4566 5.7014 5.7014 9.8869 9.8869 10.4300 10.4300 11.8882 11.8882 11.9699 11.9699 12.1583 12.1583 12.4108 12.4108 12.7398 12.7398 13.1985 13.1985 13.5299 13.5299 13.8116 13.8116 13.8413 13.8413 14.3529 14.3529 15.4651 15.4651 15.5596 15.5596 16.1869 16.1869 16.2564 16.2564 16.7627 16.7627 17.1305 17.1305 17.8682 17.8682 17.9285 17.9285 18.2704 18.2704 18.5151 18.5151 18.6672 18.6672 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4144 PWs) bands (ev): -38.3833 -38.3833 -38.3776 -38.3776 -38.3050 -38.3050 -38.2997 -38.2997 -16.0447 -16.0447 -16.0171 -16.0171 -15.8608 -15.8608 -15.8386 -15.8386 -14.0965 -14.0965 -14.0467 -14.0467 -13.8869 -13.8869 -13.8555 -13.8555 -13.7470 -13.7470 -13.7290 -13.7290 -13.6463 -13.6463 -13.6115 -13.6115 2.2022 2.2022 2.2732 2.2732 5.7127 5.7127 5.8187 5.8187 10.0735 10.0735 10.7247 10.7247 11.2483 11.2483 11.6601 11.6601 12.1331 12.1331 12.2055 12.2055 12.3710 12.3710 12.8279 12.8279 12.9642 12.9642 13.0972 13.0972 13.4693 13.4693 14.1920 14.1920 14.5776 14.5776 14.9052 14.9052 16.6725 16.6725 17.1995 17.1995 17.3747 17.3747 17.4964 17.4964 17.6324 17.6324 18.0946 18.0946 18.3546 18.3546 18.5582 18.5582 19.2969 19.2969 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 0.9859 0.9859 0.0090 0.0090 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 0.0956 ( 4143 PWs) bands (ev): -38.3819 -38.3819 -38.3790 -38.3790 -38.3035 -38.3035 -38.3010 -38.3010 -16.0384 -16.0384 -16.0247 -16.0247 -15.8546 -15.8546 -15.8436 -15.8436 -14.0858 -14.0858 -14.0612 -14.0612 -13.8777 -13.8777 -13.8624 -13.8624 -13.7415 -13.7415 -13.7324 -13.7324 -13.6380 -13.6380 -13.6204 -13.6204 2.2197 2.2197 2.2551 2.2551 5.7390 5.7390 5.7920 5.7920 10.1924 10.1924 10.4932 10.4932 11.3968 11.3968 11.5872 11.5872 12.2270 12.2270 12.2895 12.2895 12.3454 12.3454 12.5410 12.5410 13.0717 13.0717 13.3280 13.3280 13.4837 13.4837 13.9631 13.9631 14.6371 14.6371 14.8006 14.8006 16.8198 16.8198 17.1180 17.1180 17.2987 17.2987 17.4376 17.4376 18.0336 18.0336 18.0744 18.0744 18.3724 18.3724 18.7462 18.7462 18.7671 18.7671 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 0.9999 0.9999 0.4054 0.4054 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 ( 4158 PWs) bands (ev): -38.3555 -38.3555 -38.3501 -38.3501 -38.3044 -38.3044 -38.2987 -38.2987 -16.0503 -16.0503 -16.0298 -16.0298 -15.9450 -15.9450 -15.9275 -15.9275 -14.0940 -14.0940 -14.0568 -14.0568 -13.9929 -13.9929 -13.9660 -13.9660 -13.8252 -13.8252 -13.7950 -13.7950 -13.6693 -13.6693 -13.6350 -13.6350 2.6380 2.6380 2.6782 2.6782 5.9277 5.9277 5.9836 5.9836 9.9021 9.9021 10.2810 10.2810 10.3656 10.3656 11.2045 11.2045 12.0113 12.0113 12.3522 12.3522 12.7040 12.7040 12.8885 12.8885 12.9024 12.9024 12.9633 12.9633 13.0516 13.0516 13.7868 13.7868 14.3047 14.3047 14.4295 14.4295 17.4217 17.4217 17.6211 17.6211 18.1306 18.1306 18.2526 18.2526 18.4509 18.4509 18.6860 18.6860 18.9373 18.9373 19.0073 19.0073 19.1980 19.1980 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 0.6872 0.6872 0.0000 0.0000 0.0000 0.0000 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 0.0956 ( 4160 PWs) bands (ev): -38.3542 -38.3542 -38.3516 -38.3516 -38.3029 -38.3029 -38.3001 -38.3001 -16.0457 -16.0457 -16.0356 -16.0356 -15.9400 -15.9400 -15.9313 -15.9313 -14.0861 -14.0861 -14.0680 -14.0680 -13.9852 -13.9852 -13.9722 -13.9722 -13.8173 -13.8173 -13.8023 -13.8023 -13.6602 -13.6602 -13.6431 -13.6431 2.6479 2.6479 2.6680 2.6680 5.9421 5.9421 5.9700 5.9700 9.9273 9.9273 10.0485 10.0485 10.7078 10.7078 11.0588 11.0588 12.1173 12.1173 12.4215 12.4215 12.4406 12.4406 12.6169 12.6169 12.9782 12.9782 13.0291 13.0291 13.4863 13.4863 13.9159 13.9159 14.0458 14.0458 14.2389 14.2389 17.7046 17.7046 17.8595 17.8595 18.1533 18.1533 18.2085 18.2085 18.3610 18.3610 18.6616 18.6616 18.6937 18.6937 18.8261 18.8261 19.2705 19.2705 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4162 PWs) bands (ev): -38.3415 -38.3415 -38.3357 -38.3357 -38.3068 -38.3068 -38.3011 -38.3011 -16.0445 -16.0445 -16.0264 -16.0264 -15.9905 -15.9905 -15.9749 -15.9749 -14.0818 -14.0818 -14.0499 -14.0499 -14.0487 -14.0487 -14.0261 -14.0261 -13.8485 -13.8485 -13.8132 -13.8132 -13.6809 -13.6809 -13.6476 -13.6476 2.7898 2.7898 2.8818 2.8818 5.9594 5.9594 6.1828 6.1828 9.1934 9.1934 9.9002 9.9002 10.5629 10.5629 11.4182 11.4182 11.8770 11.8770 12.0580 12.0580 12.5697 12.5697 12.8387 12.8387 12.8908 12.8908 13.1236 13.1236 13.4614 13.4614 13.4739 13.4739 14.1743 14.1743 14.4526 14.4526 17.7196 17.7196 18.1505 18.1505 18.6449 18.6449 18.7140 18.7140 18.8158 18.8158 19.0724 19.0724 19.3945 19.3945 19.5009 19.5009 19.5826 19.5826 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 0.0000 0.0000 k = 0.0000-0.5774 0.0956 ( 4164 PWs) bands (ev): -38.3401 -38.3401 -38.3374 -38.3374 -38.3053 -38.3053 -38.3024 -38.3024 -16.0408 -16.0408 -16.0320 -16.0320 -15.9855 -15.9855 -15.9780 -15.9780 -14.0759 -14.0759 -14.0621 -14.0621 -14.0396 -14.0396 -14.0304 -14.0304 -13.8395 -13.8395 -13.8220 -13.8220 -13.6718 -13.6718 -13.6552 -13.6552 2.8120 2.8120 2.8579 2.8579 6.0151 6.0151 6.1267 6.1267 9.3060 9.3060 9.6161 9.6161 10.9029 10.9029 11.2876 11.2876 11.9938 11.9938 12.1558 12.1558 12.3329 12.3329 12.4123 12.4123 13.1570 13.1570 13.2711 13.2711 13.5245 13.5245 13.7391 13.7391 14.0304 14.0304 14.1577 14.1577 18.0449 18.0449 18.4070 18.4070 18.6016 18.6016 18.7890 18.7890 18.8425 18.8425 18.9136 18.9136 19.0578 19.0578 19.3850 19.3850 19.6590 19.6590 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4131 PWs) bands (ev): -38.3904 -38.3904 -38.3849 -38.3849 -38.3060 -38.3060 -38.3006 -38.3006 -16.0419 -16.0419 -16.0121 -16.0121 -15.8384 -15.8384 -15.8147 -15.8147 -14.0959 -14.0959 -14.0432 -14.0432 -13.8558 -13.8558 -13.8252 -13.8252 -13.7145 -13.7145 -13.7032 -13.7032 -13.6452 -13.6452 -13.6104 -13.6104 2.0651 2.0651 2.1720 2.1720 5.6200 5.6200 5.8103 5.8103 10.1591 10.1591 10.4687 10.4687 11.5989 11.5989 11.9270 11.9270 12.0198 12.0198 12.3651 12.3651 12.5171 12.5171 12.7212 12.7212 13.2119 13.2119 13.3511 13.3511 13.4281 13.4281 13.5478 13.5478 15.2404 15.2404 15.7731 15.7731 15.9780 15.9780 16.0314 16.0314 17.2580 17.2580 17.5354 17.5354 17.9927 17.9927 18.1612 18.1612 18.5029 18.5029 18.8543 18.8543 19.0258 19.0258 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 0.0005 0.0005 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 0.0956 ( 4126 PWs) bands (ev): -38.3890 -38.3890 -38.3863 -38.3863 -38.3045 -38.3045 -38.3019 -38.3019 -16.0351 -16.0351 -16.0203 -16.0203 -15.8318 -15.8318 -15.8200 -15.8200 -14.0846 -14.0846 -14.0584 -14.0584 -13.8467 -13.8467 -13.8315 -13.8315 -13.7127 -13.7127 -13.7015 -13.7015 -13.6389 -13.6389 -13.6190 -13.6190 2.0910 2.0910 2.1445 2.1445 5.6679 5.6679 5.7629 5.7629 10.2178 10.2178 10.3677 10.3677 11.7379 11.7379 11.9202 11.9202 12.0837 12.0837 12.1928 12.1928 12.5616 12.5616 12.7622 12.7622 13.1060 13.1060 13.2992 13.2992 13.4956 13.4956 13.5674 13.5674 15.1981 15.1981 15.4426 15.4426 16.1014 16.1014 16.4107 16.4107 17.4288 17.4288 17.6147 17.6147 17.7939 17.7939 18.0152 18.0152 18.5222 18.5222 18.7231 18.7231 18.8485 18.8485 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 0.5671 0.5671 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 ( 4147 PWs) bands (ev): -38.3643 -38.3643 -38.3588 -38.3588 -38.3038 -38.3038 -38.2983 -38.2983 -16.0496 -16.0496 -16.0269 -16.0269 -15.9158 -15.9158 -15.8968 -15.8968 -14.0970 -14.0970 -14.0544 -14.0544 -13.9546 -13.9546 -13.9268 -13.9268 -13.8012 -13.8012 -13.7785 -13.7785 -13.6751 -13.6751 -13.6379 -13.6379 2.5315 2.5315 2.5453 2.5453 5.8844 5.8844 5.9085 5.9085 10.3282 10.3282 10.6045 10.6045 10.8129 10.8129 10.8424 10.8424 12.0992 12.0992 12.3576 12.3576 12.5719 12.5719 12.7514 12.7514 12.8352 12.8352 12.9727 12.9727 13.0417 13.0417 13.1344 13.1344 14.9868 14.9868 15.1369 15.1369 16.1357 16.1357 16.6823 16.6823 18.2239 18.2239 18.3318 18.3318 18.5135 18.5135 18.6836 18.6836 18.8534 18.8534 18.8705 18.8705 19.0064 19.0064 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 0.0000 0.0000 k = 0.1250 0.3608 0.0956 ( 4161 PWs) bands (ev): -38.3632 -38.3632 -38.3603 -38.3603 -38.3025 -38.3025 -38.2997 -38.2997 -16.0445 -16.0445 -16.0332 -16.0332 -15.9104 -15.9104 -15.9010 -15.9010 -14.0889 -14.0889 -14.0656 -14.0656 -13.9483 -13.9483 -13.9316 -13.9316 -13.7977 -13.7977 -13.7810 -13.7810 -13.6668 -13.6668 -13.6458 -13.6458 2.5329 2.5329 2.5440 2.5440 5.8902 5.8902 5.9022 5.9022 10.3850 10.3850 10.5392 10.5392 10.7720 10.7720 10.8609 10.8609 12.2622 12.2622 12.4189 12.4189 12.4786 12.4786 12.6708 12.6708 12.8714 12.8714 12.8995 12.8995 13.0663 13.0663 13.1188 13.1188 14.9504 14.9504 15.0051 15.0051 16.5116 16.5116 16.8791 16.8791 17.6710 17.6710 17.8865 17.8865 18.5036 18.5036 18.5653 18.5653 19.1212 19.1212 19.2223 19.2223 19.2990 19.2990 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 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4158 PWs) bands (ev): -38.3413 -38.3413 -38.3359 -38.3359 -38.3067 -38.3067 -38.3011 -38.3011 -16.0463 -16.0463 -16.0282 -16.0282 -15.9831 -15.9831 -15.9672 -15.9672 -14.1044 -14.1044 -14.0714 -14.0714 -14.0124 -14.0124 -13.9895 -13.9895 -13.8548 -13.8548 -13.8204 -13.8204 -13.6994 -13.6994 -13.6636 -13.6636 2.8178 2.8178 2.8779 2.8779 6.0069 6.0069 6.1012 6.1012 9.5763 9.5763 10.0318 10.0318 10.7027 10.7027 11.1576 11.1576 11.8776 11.8776 12.0798 12.0798 12.2100 12.2100 12.6701 12.6701 12.8626 12.8626 12.9696 12.9696 13.2532 13.2532 13.2935 13.2935 14.6132 14.6132 14.9404 14.9404 17.1964 17.1964 17.7406 17.7406 18.1328 18.1328 18.3901 18.3901 18.6076 18.6076 18.9851 18.9851 19.2338 19.2338 19.5157 19.5157 19.5638 19.5638 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 0.0000 0.0000 k = 0.1250 0.5052 0.0956 ( 4161 PWs) bands (ev): -38.3401 -38.3401 -38.3374 -38.3374 -38.3051 -38.3051 -38.3024 -38.3024 -16.0425 -16.0425 -16.0336 -16.0336 -15.9782 -15.9782 -15.9704 -15.9704 -14.1003 -14.1003 -14.0767 -14.0767 -14.0106 -14.0106 -13.9917 -13.9917 -13.8486 -13.8486 -13.8263 -13.8263 -13.6910 -13.6910 -13.6707 -13.6707 2.8311 2.8311 2.8640 2.8640 6.0310 6.0310 6.0782 6.0782 9.6536 9.6536 9.8637 9.8637 10.8739 10.8739 11.0837 11.0837 11.9424 11.9424 12.0330 12.0330 12.2859 12.2859 12.5289 12.5289 12.8891 12.8891 12.9455 12.9455 13.2749 13.2749 13.3180 13.3180 14.6713 14.6713 14.8378 14.8378 17.2497 17.2497 17.5649 17.5649 18.1386 18.1386 18.5886 18.5886 18.8532 18.8532 18.9361 18.9361 19.2108 19.2108 19.4666 19.4666 19.7574 19.7574 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4167 PWs) bands (ev): -38.3416 -38.3416 -38.3360 -38.3360 -38.3066 -38.3066 -38.3011 -38.3011 -16.0475 -16.0475 -16.0294 -16.0294 -15.9762 -15.9762 -15.9600 -15.9600 -14.1160 -14.1160 -14.0810 -14.0810 -13.9842 -13.9842 -13.9630 -13.9630 -13.8606 -13.8606 -13.8287 -13.8287 -13.7206 -13.7206 -13.6810 -13.6810 2.8470 2.8470 2.8735 2.8735 6.0245 6.0245 6.0560 6.0560 10.1214 10.1214 10.2748 10.2748 10.8913 10.8913 10.9205 10.9205 11.3627 11.3627 11.6921 11.6921 12.3605 12.3605 12.6630 12.6630 12.7493 12.7493 12.7870 12.7870 13.1431 13.1431 13.2120 13.2120 15.2766 15.2766 15.5263 15.5263 16.2920 16.2920 16.9807 16.9807 17.8439 17.8439 17.9685 17.9685 18.8708 18.8708 18.9643 18.9643 19.0845 19.0845 19.6397 19.6397 19.6783 19.6783 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 0.0000 0.0000 k = 0.2500 0.4330 0.0956 ( 4155 PWs) bands (ev): -38.3403 -38.3403 -38.3375 -38.3375 -38.3050 -38.3050 -38.3022 -38.3022 -16.0437 -16.0437 -16.0347 -16.0347 -15.9713 -15.9713 -15.9634 -15.9634 -14.1116 -14.1116 -14.0865 -14.0865 -13.9824 -13.9824 -13.9649 -13.9649 -13.8590 -13.8590 -13.8300 -13.8300 -13.7132 -13.7132 -13.6874 -13.6874 2.8486 2.8486 2.8719 2.8719 6.0324 6.0324 6.0481 6.0481 10.1498 10.1498 10.2253 10.2253 10.9027 10.9027 10.9294 10.9294 11.4496 11.4496 11.6215 11.6215 12.3812 12.3812 12.5149 12.5149 12.7914 12.7914 12.8337 12.8337 13.1571 13.1571 13.1945 13.1945 15.4116 15.4116 15.8387 15.8387 15.9036 15.9036 16.6517 16.6517 17.8148 17.8148 18.5502 18.5502 18.7352 18.7352 18.9432 18.9432 19.1588 19.1588 19.5946 19.5946 19.7503 19.7503 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4149 PWs) bands (ev): -38.3269 -38.3269 -38.3216 -38.3216 -38.3123 -38.3123 -38.3071 -38.3071 -16.0362 -16.0362 -16.0198 -16.0198 -16.0112 -16.0112 -15.9959 -15.9959 -14.1356 -14.1356 -14.1034 -14.1034 -13.9712 -13.9712 -13.9581 -13.9581 -13.8969 -13.8969 -13.8532 -13.8532 -13.7431 -13.7431 -13.7027 -13.7027 2.9832 2.9832 3.0191 3.0191 6.1010 6.1010 6.1063 6.1063 9.9923 9.9923 10.1340 10.1340 10.9928 10.9928 11.0853 11.0853 11.1501 11.1501 11.1807 11.1807 12.0287 12.0287 12.5919 12.5919 12.7317 12.7317 12.8429 12.8429 13.3014 13.3014 13.3679 13.3679 15.2112 15.2112 15.8817 15.8817 17.1328 17.1328 17.3151 17.3151 17.4725 17.4725 17.9537 17.9537 18.2767 18.2767 18.4683 18.4683 19.1422 19.1422 19.6220 19.6220 19.7241 19.7241 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 0.9998 0.9998 0.0500 0.0500 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 0.0956 ( 4159 PWs) bands (ev): -38.3258 -38.3258 -38.3235 -38.3235 -38.3107 -38.3107 -38.3082 -38.3082 -16.0337 -16.0337 -16.0259 -16.0259 -16.0051 -16.0051 -15.9985 -15.9985 -14.1315 -14.1315 -14.1084 -14.1084 -13.9696 -13.9696 -13.9603 -13.9603 -13.8946 -13.8946 -13.8549 -13.8549 -13.7364 -13.7364 -13.7084 -13.7084 2.9861 2.9861 3.0161 3.0161 6.1021 6.1021 6.1054 6.1054 10.0306 10.0306 10.1047 10.1047 10.9877 10.9877 11.0588 11.0588 11.1230 11.1230 11.1827 11.1827 12.1782 12.1782 12.4510 12.4510 12.7643 12.7643 12.8461 12.8461 13.3112 13.3112 13.3446 13.3446 15.4369 15.4369 15.8278 15.8278 16.7445 16.7445 16.9042 16.9042 17.7436 17.7436 18.0573 18.0573 18.6581 18.6581 18.8003 18.8003 19.2513 19.2513 19.4773 19.4773 19.5763 19.5763 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 0.0000 0.0000 k = 0.0000 0.1443-0.0956 ( 4118 PWs) bands (ev): -38.4058 -38.4058 -38.4029 -38.4029 -38.3079 -38.3079 -38.3052 -38.3052 -16.0274 -16.0274 -16.0098 -16.0098 -15.7810 -15.7810 -15.7675 -15.7675 -14.0821 -14.0821 -14.0538 -14.0538 -13.7637 -13.7637 -13.7500 -13.7500 -13.6603 -13.6603 -13.6421 -13.6421 -13.6130 -13.6130 -13.6067 -13.6067 1.7840 1.7840 1.8808 1.8808 5.4566 5.4566 5.7014 5.7014 9.8869 9.8869 10.4300 10.4300 11.8882 11.8882 11.9699 11.9699 12.1583 12.1583 12.4108 12.4108 12.7398 12.7398 13.1985 13.1985 13.5299 13.5299 13.8116 13.8116 13.8413 13.8413 14.3529 14.3529 15.4650 15.4650 15.5596 15.5596 16.1869 16.1869 16.2564 16.2564 16.7627 16.7627 17.1305 17.1305 17.8682 17.8682 17.9285 17.9285 18.2704 18.2704 18.5151 18.5151 18.6672 18.6672 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 0.0000 0.0000 k = 0.0000 0.2887-0.0956 ( 4143 PWs) bands (ev): -38.3819 -38.3819 -38.3790 -38.3790 -38.3035 -38.3035 -38.3010 -38.3010 -16.0384 -16.0384 -16.0247 -16.0247 -15.8546 -15.8546 -15.8436 -15.8436 -14.0858 -14.0858 -14.0612 -14.0612 -13.8777 -13.8777 -13.8624 -13.8624 -13.7415 -13.7415 -13.7324 -13.7324 -13.6380 -13.6380 -13.6204 -13.6204 2.2197 2.2197 2.2551 2.2551 5.7390 5.7390 5.7920 5.7920 10.1924 10.1924 10.4932 10.4932 11.3968 11.3968 11.5872 11.5872 12.2270 12.2270 12.2895 12.2895 12.3454 12.3454 12.5410 12.5410 13.0717 13.0717 13.3280 13.3280 13.4837 13.4837 13.9631 13.9631 14.6371 14.6371 14.8007 14.8007 16.8198 16.8198 17.1180 17.1180 17.2987 17.2987 17.4377 17.4377 18.0336 18.0336 18.0744 18.0744 18.3724 18.3724 18.7462 18.7462 18.7671 18.7671 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 0.9999 0.9999 0.4050 0.4050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0956 ( 4160 PWs) bands (ev): -38.3542 -38.3542 -38.3516 -38.3516 -38.3029 -38.3029 -38.3001 -38.3001 -16.0457 -16.0457 -16.0356 -16.0356 -15.9400 -15.9400 -15.9313 -15.9313 -14.0861 -14.0861 -14.0680 -14.0680 -13.9852 -13.9852 -13.9721 -13.9721 -13.8173 -13.8173 -13.8023 -13.8023 -13.6602 -13.6602 -13.6431 -13.6431 2.6479 2.6479 2.6680 2.6680 5.9421 5.9421 5.9700 5.9700 9.9273 9.9273 10.0485 10.0485 10.7078 10.7078 11.0588 11.0588 12.1173 12.1173 12.4215 12.4215 12.4406 12.4406 12.6169 12.6169 12.9782 12.9782 13.0291 13.0291 13.4864 13.4864 13.9159 13.9159 14.0458 14.0458 14.2389 14.2389 17.7046 17.7046 17.8595 17.8595 18.1533 18.1533 18.2085 18.2085 18.3610 18.3610 18.6615 18.6615 18.6937 18.6937 18.8261 18.8261 19.2705 19.2705 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 0.0000 0.0000 k =-0.1250 0.3608-0.0956 ( 4161 PWs) bands (ev): -38.3632 -38.3632 -38.3603 -38.3603 -38.3025 -38.3025 -38.2997 -38.2997 -16.0445 -16.0445 -16.0332 -16.0332 -15.9105 -15.9105 -15.9010 -15.9010 -14.0889 -14.0889 -14.0656 -14.0656 -13.9483 -13.9483 -13.9316 -13.9316 -13.7977 -13.7977 -13.7810 -13.7810 -13.6668 -13.6668 -13.6458 -13.6458 2.5329 2.5329 2.5440 2.5440 5.8902 5.8902 5.9022 5.9022 10.3850 10.3850 10.5393 10.5393 10.7720 10.7720 10.8609 10.8609 12.2622 12.2622 12.4189 12.4189 12.4786 12.4786 12.6709 12.6709 12.8714 12.8714 12.8995 12.8995 13.0663 13.0663 13.1188 13.1188 14.9504 14.9504 15.0050 15.0050 16.5116 16.5116 16.8791 16.8791 17.6710 17.6710 17.8865 17.8865 18.5036 18.5036 18.5653 18.5653 19.1212 19.1212 19.2223 19.2223 19.2990 19.2990 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 0.0000 0.0000 k =-0.1250 0.5052-0.0956 ( 4161 PWs) bands (ev): -38.3401 -38.3401 -38.3374 -38.3374 -38.3051 -38.3051 -38.3024 -38.3024 -16.0425 -16.0425 -16.0336 -16.0336 -15.9782 -15.9782 -15.9704 -15.9704 -14.1003 -14.1003 -14.0767 -14.0767 -14.0106 -14.0106 -13.9917 -13.9917 -13.8486 -13.8486 -13.8263 -13.8263 -13.6910 -13.6910 -13.6707 -13.6707 2.8311 2.8311 2.8640 2.8640 6.0310 6.0310 6.0782 6.0782 9.6536 9.6536 9.8637 9.8637 10.8739 10.8739 11.0837 11.0837 11.9424 11.9424 12.0330 12.0330 12.2859 12.2859 12.5289 12.5289 12.8891 12.8891 12.9455 12.9455 13.2749 13.2749 13.3180 13.3180 14.6713 14.6713 14.8378 14.8378 17.2498 17.2498 17.5649 17.5649 18.1386 18.1386 18.5886 18.5886 18.8532 18.8532 18.9361 18.9361 19.2108 19.2108 19.4666 19.4666 19.7574 19.7574 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.4324 ev ! total energy = -539.41910867 Ry Harris-Foulkes estimate = -539.41910867 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -74.23822561 Ry hartree contribution = 78.02920907 Ry xc contribution = -94.14230791 Ry ewald contribution = -449.06755209 Ry smearing contrib. (-TS) = -0.00023212 Ry convergence has been achieved in 13 iterations Writing output data file Nb2CS.save init_run : 2.16s CPU 2.31s WALL ( 1 calls) electrons : 65.10s CPU 66.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.94s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 54.85s CPU 56.23s WALL ( 13 calls) sum_band : 8.83s CPU 8.94s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.05s WALL ( 14 calls) newd : 1.37s CPU 1.39s WALL ( 14 calls) mix_rho : 0.05s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 675 calls) cegterg : 52.33s CPU 52.95s WALL ( 325 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.33s WALL ( 325 calls) addusdens : 0.74s CPU 0.74s WALL ( 13 calls) Called by *egterg: h_psi : 27.96s CPU 28.46s WALL ( 1413 calls) s_psi : 3.97s CPU 3.91s WALL ( 1413 calls) g_psi : 0.08s CPU 0.06s WALL ( 1063 calls) cdiaghg : 16.47s CPU 16.68s WALL ( 1388 calls) cegterg:over : 1.93s CPU 1.99s WALL ( 1063 calls) cegterg:upda : 1.58s CPU 1.54s WALL ( 1063 calls) cegterg:last : 0.64s CPU 0.57s WALL ( 325 calls) cdiaghg:chol : 0.92s CPU 0.97s WALL ( 1388 calls) cdiaghg:inve : 0.75s CPU 0.67s WALL ( 1388 calls) cdiaghg:para : 1.33s CPU 1.24s WALL ( 2776 calls) Called by h_psi: h_psi:vloc : 21.07s CPU 21.52s WALL ( 1413 calls) h_psi:vnl : 6.78s CPU 6.84s WALL ( 1413 calls) add_vuspsi : 3.76s CPU 3.80s WALL ( 1413 calls) General routines calbec : 4.15s CPU 4.17s WALL ( 1738 calls) fft : 0.12s CPU 0.12s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 23.24s CPU 23.85s WALL ( 348972 calls) interpolate : 0.03s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 8.84s CPU 9.11s WALL ( 349498 calls) PWSCF : 1m11.08s CPU 1m15.85s WALL This run was terminated on: 17: 9:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=