Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:10 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 23 14 4 2005 904 144 Max 24 15 5 2028 927 159 Sum 859 511 151 72731 32803 5399 bravais-lattice index = 14 lattice parameter (alat) = 6.2096 a.u. unit-cell volume = 729.4913 (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)= 6.209640 celldm(2)= 1.000000 celldm(3)= 3.517955 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 3.517955 ) 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 0.284256 ) PseudoPot. # 1 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. # 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Nb 13.00 92.90640 Nb( 1.00) C 4.00 12.01070 C( 1.00) P 5.00 30.97380 P( 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 0.0947520), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0947520), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0947520), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0947520), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0947520), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0947520), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0947520), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0947520), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0947520), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0947520), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0947520), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0947520), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0947520), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0947520), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0947520), 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: 72731 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 32803 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 236, 84) NL pseudopotentials 0.42 Mb ( 118, 232) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2007) G-vector shells 0.01 Mb ( 870) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 236, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.59 Mb ( 232, 2, 84) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 69.99430, renormalised to 70.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 44.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 8.7 secs total energy = -524.73235278 Ry Harris-Foulkes estimate = -525.98261829 Ry estimated scf accuracy < 1.57492182 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 4.3 total cpu time spent up to now is 15.2 secs total energy = -524.58339564 Ry Harris-Foulkes estimate = -526.86101330 Ry estimated scf accuracy < 6.00803261 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 3.1 total cpu time spent up to now is 20.6 secs total energy = -525.58670167 Ry Harris-Foulkes estimate = -525.69666041 Ry estimated scf accuracy < 0.30816000 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 2.8 total cpu time spent up to now is 25.0 secs total energy = -525.63726063 Ry Harris-Foulkes estimate = -525.63924158 Ry estimated scf accuracy < 0.00508040 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-06, avg # of iterations = 6.0 total cpu time spent up to now is 33.1 secs total energy = -525.63455652 Ry Harris-Foulkes estimate = -525.64016697 Ry estimated scf accuracy < 0.02138954 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-06, avg # of iterations = 5.8 total cpu time spent up to now is 39.9 secs total energy = -525.63556380 Ry Harris-Foulkes estimate = -525.64254826 Ry estimated scf accuracy < 0.06869162 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-06, avg # of iterations = 5.7 total cpu time spent up to now is 46.2 secs total energy = -525.63898523 Ry Harris-Foulkes estimate = -525.63899295 Ry estimated scf accuracy < 0.00001880 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 3.4 total cpu time spent up to now is 51.5 secs total energy = -525.63899173 Ry Harris-Foulkes estimate = -525.63899198 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.4 total cpu time spent up to now is 56.4 secs total energy = -525.63899191 Ry Harris-Foulkes estimate = -525.63899192 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-11, avg # of iterations = 3.5 total cpu time spent up to now is 61.9 secs total energy = -525.63899192 Ry Harris-Foulkes estimate = -525.63899193 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 66.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4069 PWs) bands (ev): -38.3680 -38.3680 -38.3632 -38.3632 -38.2592 -38.2592 -38.2533 -38.2533 -15.9812 -15.9812 -15.9455 -15.9455 -15.7006 -15.7006 -15.6740 -15.6740 -14.0430 -14.0430 -13.9889 -13.9889 -13.6466 -13.6466 -13.6385 -13.6385 -13.6186 -13.6186 -13.5448 -13.5448 -13.5358 -13.5358 -13.5276 -13.5276 3.7927 3.7927 4.7346 4.7346 5.0644 5.0644 6.5391 6.5391 9.8325 9.8325 11.1839 11.1839 12.1583 12.1583 12.1799 12.1799 12.3969 12.3969 12.4196 12.4196 13.1867 13.1867 15.2013 15.2013 15.2406 15.2406 15.4634 15.4634 15.7133 15.7133 15.8251 15.8251 15.8419 15.8419 15.9838 15.9838 16.0525 16.0525 17.3076 17.3076 17.3361 17.3361 17.4759 17.4759 17.6009 17.6009 17.6785 17.6785 18.2161 18.2161 18.2179 18.2179 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 k = 0.0000 0.0000 0.0948 ( 4056 PWs) bands (ev): -38.3669 -38.3669 -38.3643 -38.3643 -38.2575 -38.2575 -38.2546 -38.2546 -15.9729 -15.9729 -15.9551 -15.9551 -15.6932 -15.6932 -15.6800 -15.6800 -14.0311 -14.0311 -14.0043 -14.0043 -13.6447 -13.6447 -13.6406 -13.6406 -13.5983 -13.5983 -13.5616 -13.5616 -13.5336 -13.5336 -13.5295 -13.5295 3.9243 3.9243 4.2978 4.2978 5.6111 5.6111 6.2456 6.2456 10.1405 10.1405 10.7843 10.7843 12.2110 12.2110 12.2328 12.2328 12.3293 12.3293 12.3516 12.3516 13.6678 13.6678 14.6004 14.6004 15.4225 15.4225 15.4817 15.4817 15.8049 15.8049 15.8981 15.8981 15.9350 15.9350 15.9928 15.9928 16.3750 16.3750 16.5008 16.5008 16.5179 16.5179 17.1372 17.1372 18.3994 18.3994 18.4085 18.4085 18.7678 18.7678 18.8040 18.8040 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 0.9472 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4062 PWs) bands (ev): -38.3580 -38.3580 -38.3527 -38.3527 -38.2561 -38.2561 -38.2508 -38.2508 -15.9860 -15.9860 -15.9531 -15.9531 -15.7306 -15.7306 -15.7059 -15.7059 -14.0459 -14.0459 -13.9932 -13.9932 -13.7184 -13.7184 -13.6964 -13.6964 -13.6117 -13.6117 -13.5864 -13.5864 -13.5621 -13.5621 -13.5395 -13.5395 4.0924 4.0924 4.9247 4.9247 5.2377 5.2377 6.4186 6.4186 10.1893 10.1893 11.4514 11.4514 11.5833 11.5833 12.1600 12.1600 12.3008 12.3008 12.5238 12.5238 13.9065 13.9065 14.2577 14.2577 14.6895 14.6895 14.9271 14.9271 15.1104 15.1104 15.4936 15.4936 15.5722 15.5722 15.5842 15.5842 16.2469 16.2469 17.2277 17.2277 17.5031 17.5031 17.5681 17.5681 17.6476 17.6476 17.9488 17.9488 18.2753 18.2753 18.9608 18.9608 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 0.0226 0.0226 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 0.0948 ( 4081 PWs) bands (ev): -38.3570 -38.3570 -38.3543 -38.3543 -38.2547 -38.2547 -38.2522 -38.2522 -15.9784 -15.9784 -15.9620 -15.9620 -15.7238 -15.7238 -15.7115 -15.7115 -14.0343 -14.0343 -14.0082 -14.0082 -13.7113 -13.7113 -13.7007 -13.7007 -13.6013 -13.6013 -13.5881 -13.5881 -13.5606 -13.5606 -13.5492 -13.5492 4.2114 4.2114 4.5461 4.5461 5.6932 5.6932 6.2007 6.2007 10.4043 10.4043 10.9163 10.9163 11.9851 11.9851 12.1488 12.1488 12.3500 12.3500 12.4606 12.4606 13.9657 13.9657 14.3040 14.3040 14.5091 14.5091 14.7861 14.7861 15.2836 15.2836 15.5246 15.5246 15.5655 15.5655 15.6548 15.6548 16.2561 16.2561 16.5664 16.5664 17.3863 17.3863 17.5129 17.5129 18.2833 18.2833 18.3736 18.3736 18.7467 18.7467 18.8920 18.8920 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 = 0.0000 0.2887-0.0000 ( 4116 PWs) bands (ev): -38.3326 -38.3326 -38.3273 -38.3273 -38.2509 -38.2509 -38.2457 -38.2457 -15.9984 -15.9984 -15.9723 -15.9723 -15.8089 -15.8089 -15.7883 -15.7883 -14.0516 -14.0516 -14.0051 -14.0051 -13.8387 -13.8387 -13.8125 -13.8125 -13.6998 -13.6998 -13.6832 -13.6832 -13.5899 -13.5899 -13.5530 -13.5530 4.8841 4.8841 5.4073 5.4073 5.5848 5.5848 6.1868 6.1868 10.6473 10.6473 11.5074 11.5074 11.8924 11.8924 12.2937 12.2937 12.4816 12.4816 12.7193 12.7193 12.8756 12.8756 13.2350 13.2350 13.4180 13.4180 14.1802 14.1802 14.6627 14.6627 14.6921 14.6921 14.9494 14.9494 15.6820 15.6820 16.7213 16.7213 17.6935 17.6935 17.7078 17.7078 17.7993 17.7993 17.8979 17.8979 18.5642 18.5642 18.6368 18.6368 19.3722 19.3722 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 0.0948 ( 4092 PWs) bands (ev): -38.3311 -38.3311 -38.3285 -38.3285 -38.2494 -38.2494 -38.2467 -38.2467 -15.9924 -15.9924 -15.9794 -15.9794 -15.8032 -15.8032 -15.7930 -15.7930 -14.0414 -14.0414 -14.0184 -14.0184 -13.8311 -13.8311 -13.8183 -13.8183 -13.6949 -13.6949 -13.6866 -13.6866 -13.5808 -13.5808 -13.5622 -13.5622 4.9619 4.9619 5.1752 5.1752 5.8351 5.8351 6.0877 6.0877 10.7959 10.7959 11.1739 11.1739 12.1252 12.1252 12.2793 12.2793 12.5324 12.5324 12.6500 12.6500 12.9109 12.9109 13.0397 13.0397 13.6964 13.6964 14.0476 14.0476 14.7104 14.7104 14.8498 14.8498 14.8963 14.8963 15.3508 15.3508 16.9747 16.9747 17.3349 17.3349 17.7989 17.7989 17.9861 17.9861 18.2389 18.2389 18.3455 18.3455 18.8986 18.8986 18.9617 18.9617 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 ( 4100 PWs) bands (ev): -38.3027 -38.3027 -38.2974 -38.2974 -38.2491 -38.2491 -38.2437 -38.2437 -16.0074 -16.0074 -15.9876 -15.9876 -15.9000 -15.9000 -15.8834 -15.8834 -14.0539 -14.0539 -14.0188 -14.0188 -13.9521 -13.9521 -13.9282 -13.9282 -13.7798 -13.7798 -13.7512 -13.7512 -13.6139 -13.6139 -13.5787 -13.5787 5.4396 5.4396 5.7911 5.7911 6.0332 6.0332 6.4747 6.4747 10.7350 10.7350 10.7810 10.7810 11.6995 11.6995 12.4086 12.4086 12.5198 12.5198 12.7537 12.7537 12.8232 12.8232 12.8699 12.8699 12.9353 12.9353 13.6401 13.6401 13.8563 13.8563 14.5094 14.5094 14.6470 14.6470 15.8074 15.8074 17.5047 17.5047 17.9634 17.9634 18.4365 18.4365 18.4528 18.4528 18.7784 18.7784 18.9753 18.9753 19.1043 19.1043 19.2945 19.2945 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 0.0948 ( 4105 PWs) bands (ev): -38.3015 -38.3015 -38.2988 -38.2988 -38.2477 -38.2477 -38.2451 -38.2451 -16.0029 -16.0029 -15.9931 -15.9931 -15.8952 -15.8952 -15.8871 -15.8871 -14.0464 -14.0464 -14.0292 -14.0292 -13.9452 -13.9452 -13.9336 -13.9336 -13.7725 -13.7725 -13.7583 -13.7583 -13.6045 -13.6045 -13.5870 -13.5870 5.4955 5.4955 5.6474 5.6474 6.1985 6.1985 6.3955 6.3955 10.7286 10.7286 10.7568 10.7568 11.8681 11.8681 12.2338 12.2338 12.4850 12.4850 12.6628 12.6628 12.8598 12.8598 12.8895 12.8895 13.1375 13.1375 13.4828 13.4828 14.0052 14.0052 14.3284 14.3284 14.9000 14.9000 15.4507 15.4507 17.8942 17.8942 18.2176 18.2176 18.3777 18.3777 18.5701 18.5701 18.6743 18.6743 18.7672 18.7672 18.9384 18.9384 19.0039 19.0039 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 ( 4118 PWs) bands (ev): -38.2874 -38.2874 -38.2825 -38.2825 -38.2513 -38.2513 -38.2462 -38.2462 -16.0025 -16.0025 -15.9848 -15.9848 -15.9492 -15.9492 -15.9343 -15.9343 -14.0437 -14.0437 -14.0132 -14.0132 -14.0123 -14.0123 -13.9905 -13.9905 -13.8025 -13.8025 -13.7686 -13.7686 -13.6264 -13.6264 -13.5924 -13.5924 5.4009 5.4009 5.8286 5.8286 6.4413 6.4413 7.0445 7.0445 9.8890 9.8890 10.9012 10.9012 11.1573 11.1573 12.3261 12.3261 12.6491 12.6491 12.7415 12.7415 12.7667 12.7667 13.0249 13.0249 13.1277 13.1277 13.4420 13.4420 13.8102 13.8102 14.2794 14.2794 14.6476 14.6476 15.9697 15.9697 18.0297 18.0297 18.2490 18.2490 18.7422 18.7422 18.9269 18.9269 19.0214 19.0214 19.1668 19.1668 19.5723 19.5723 19.6337 19.6337 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 0.0948 ( 4114 PWs) bands (ev): -38.2861 -38.2861 -38.2840 -38.2840 -38.2500 -38.2500 -38.2472 -38.2472 -15.9988 -15.9988 -15.9903 -15.9903 -15.9445 -15.9445 -15.9373 -15.9373 -14.0382 -14.0382 -14.0253 -14.0253 -14.0031 -14.0031 -13.9944 -13.9944 -13.7941 -13.7941 -13.7773 -13.7773 -13.6171 -13.6171 -13.6002 -13.6002 5.4758 5.4758 5.6726 5.6726 6.6396 6.6396 6.9240 6.9240 10.0188 10.0188 10.4006 10.4006 11.7982 11.7982 12.4114 12.4114 12.4678 12.4678 12.6256 12.6256 12.7219 12.7219 12.9113 12.9113 13.1957 13.1957 13.3538 13.3538 13.9384 13.9384 14.1663 14.1663 14.9502 14.9502 15.5818 15.5818 18.3389 18.3389 18.5231 18.5231 18.7007 18.7007 19.0220 19.0220 19.0560 19.0560 19.1566 19.1566 19.1618 19.1618 19.5877 19.5877 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 ( 4079 PWs) bands (ev): -38.3402 -38.3402 -38.3348 -38.3348 -38.2519 -38.2519 -38.2469 -38.2469 -15.9946 -15.9946 -15.9666 -15.9666 -15.7846 -15.7846 -15.7628 -15.7628 -14.0497 -14.0497 -14.0007 -14.0007 -13.8058 -13.8058 -13.7809 -13.7809 -13.6659 -13.6659 -13.6549 -13.6549 -13.5895 -13.5895 -13.5514 -13.5514 4.6456 4.6456 5.2722 5.2722 5.4989 5.4989 6.2253 6.2253 10.8019 10.8019 11.0897 11.0897 11.9024 11.9024 12.1796 12.1796 12.4543 12.4543 12.6291 12.6291 13.3258 13.3258 13.7110 13.7110 13.9463 13.9463 14.1215 14.1215 14.5364 14.5364 14.6882 14.6882 15.3246 15.3246 16.0335 16.0335 16.1491 16.1491 16.7359 16.7359 17.3170 17.3170 18.2278 18.2278 18.2619 18.2619 18.5235 18.5235 18.9459 18.9459 19.2293 19.2293 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 0.0948 ( 4088 PWs) bands (ev): -38.3389 -38.3389 -38.3364 -38.3364 -38.2506 -38.2506 -38.2482 -38.2482 -15.9882 -15.9882 -15.9742 -15.9742 -15.7786 -15.7786 -15.7677 -15.7677 -14.0390 -14.0390 -14.0146 -14.0146 -13.7985 -13.7985 -13.7861 -13.7861 -13.6645 -13.6645 -13.6539 -13.6539 -13.5815 -13.5815 -13.5607 -13.5607 4.7382 4.7382 4.9940 4.9940 5.8013 5.8013 6.1070 6.1070 10.8503 10.8503 10.9870 10.9870 12.0276 12.0276 12.1643 12.1643 12.4914 12.4914 12.5749 12.5749 13.3824 13.3824 13.5551 13.5551 14.0382 14.0382 14.0917 14.0917 14.5813 14.5813 14.6692 14.6692 15.3060 15.3060 15.6246 15.6246 16.4505 16.4505 16.8345 16.8345 17.6714 17.6714 18.1441 18.1441 18.1783 18.1783 18.4956 18.4956 18.9104 18.9104 19.1492 19.1492 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 ( 4090 PWs) bands (ev): -38.3120 -38.3120 -38.3069 -38.3069 -38.2487 -38.2487 -38.2436 -38.2436 -16.0056 -16.0056 -15.9839 -15.9839 -15.8683 -15.8683 -15.8504 -15.8504 -14.0551 -14.0551 -14.0152 -14.0152 -13.9116 -13.9116 -13.8882 -13.8882 -13.7563 -13.7563 -13.7340 -13.7340 -13.6197 -13.6197 -13.5815 -13.5815 5.4897 5.4897 5.7668 5.7668 5.8080 5.8080 6.1228 6.1228 10.9028 10.9028 11.5794 11.5794 11.7691 11.7691 12.0678 12.0678 12.4818 12.4818 12.7206 12.7206 12.7722 12.7722 12.8223 12.8223 13.2348 13.2348 13.7238 13.7238 13.8600 13.8600 14.1945 14.1945 15.0734 15.0734 15.8556 15.8556 16.2589 16.2589 17.1501 17.1501 18.3163 18.3163 18.8186 18.8186 18.8777 18.8777 18.9365 18.9365 19.1171 19.1171 19.2915 19.2915 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 0.8741 0.8741 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 0.0948 ( 4095 PWs) bands (ev): -38.3108 -38.3108 -38.3082 -38.3082 -38.2474 -38.2474 -38.2449 -38.2449 -16.0007 -16.0007 -15.9899 -15.9899 -15.8633 -15.8633 -15.8544 -15.8544 -14.0474 -14.0474 -14.0254 -14.0254 -13.9062 -13.9062 -13.8924 -13.8924 -13.7532 -13.7532 -13.7367 -13.7367 -13.6108 -13.6108 -13.5896 -13.5896 5.5290 5.5290 5.6361 5.6361 5.9474 5.9474 6.0736 6.0736 11.0079 11.0079 11.2943 11.2943 11.9247 11.9247 12.0734 12.0734 12.5604 12.5604 12.6825 12.6825 12.8058 12.8058 12.8483 12.8483 13.3207 13.3207 13.5817 13.5817 13.8923 13.8923 14.0567 14.0567 15.1938 15.1938 15.4789 15.4789 16.8709 16.8709 17.3576 17.3576 18.0025 18.0025 18.0966 18.0966 18.7593 18.7593 18.8243 18.8243 19.4450 19.4450 19.6127 19.6127 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 ( 4102 PWs) bands (ev): -38.2875 -38.2875 -38.2822 -38.2822 -38.2512 -38.2512 -38.2459 -38.2459 -16.0044 -16.0044 -15.9868 -15.9868 -15.9406 -15.9406 -15.9254 -15.9254 -14.0670 -14.0670 -14.0366 -14.0366 -13.9742 -13.9742 -13.9542 -13.9542 -13.8092 -13.8092 -13.7752 -13.7752 -13.6456 -13.6456 -13.6095 -13.6095 5.5700 5.5700 5.8689 5.8689 6.4225 6.4225 6.7595 6.7595 10.3640 10.3640 11.1286 11.1286 11.2387 11.2387 12.2131 12.2131 12.5807 12.5807 12.7184 12.7184 12.7556 12.7556 13.0177 13.0177 13.0821 13.0821 13.3520 13.3520 13.4971 13.4971 14.1269 14.1269 14.7236 14.7236 15.8140 15.8140 17.3155 17.3155 18.2212 18.2212 18.3295 18.3295 18.7519 18.7519 19.0350 19.0350 19.0829 19.0829 19.3586 19.3586 19.6967 19.6967 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 0.5052 0.0948 ( 4109 PWs) bands (ev): -38.2864 -38.2864 -38.2837 -38.2837 -38.2498 -38.2498 -38.2472 -38.2472 -16.0007 -16.0007 -15.9921 -15.9921 -15.9360 -15.9360 -15.9286 -15.9286 -14.0633 -14.0633 -14.0412 -14.0412 -13.9724 -13.9724 -13.9562 -13.9562 -13.8035 -13.8035 -13.7811 -13.7811 -13.6371 -13.6371 -13.6166 -13.6166 5.6266 5.6266 5.7684 5.7684 6.5330 6.5330 6.6944 6.6944 10.4548 10.4548 10.7339 10.7339 11.6879 11.6879 12.0711 12.0711 12.6368 12.6368 12.6935 12.6935 12.7905 12.7905 12.9192 12.9192 13.1767 13.1767 13.2918 13.2918 13.5886 13.5886 13.8813 13.8813 15.0497 15.0497 15.5618 15.5618 17.4472 17.4472 17.8403 17.8403 18.5097 18.5097 18.9292 18.9292 19.0726 19.0726 19.1455 19.1455 19.4820 19.4820 19.7402 19.7402 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 ( 4097 PWs) bands (ev): -38.2875 -38.2875 -38.2822 -38.2822 -38.2510 -38.2510 -38.2460 -38.2460 -16.0057 -16.0057 -15.9880 -15.9880 -15.9328 -15.9328 -15.9172 -15.9172 -14.0788 -14.0788 -14.0470 -14.0470 -13.9457 -13.9457 -13.9287 -13.9287 -13.8158 -13.8158 -13.7817 -13.7817 -13.6676 -13.6676 -13.6281 -13.6281 5.8625 5.8625 5.9100 5.9100 6.3520 6.3520 6.4222 6.4222 11.0704 11.0704 11.4372 11.4372 11.5198 11.5198 11.8091 11.8091 12.1052 12.1052 12.6052 12.6052 12.9045 12.9045 13.0258 13.0258 13.1256 13.1256 13.1643 13.1643 13.4324 13.4324 13.5461 13.5461 15.2803 15.2803 15.8666 15.8666 16.5455 16.5455 17.6674 17.6674 18.0705 18.0705 18.4095 18.4095 18.9555 18.9555 19.2557 19.2557 19.4011 19.4011 19.7890 19.7890 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 0.0948 ( 4104 PWs) bands (ev): -38.2864 -38.2864 -38.2838 -38.2838 -38.2497 -38.2497 -38.2470 -38.2470 -16.0019 -16.0019 -15.9932 -15.9932 -15.9282 -15.9282 -15.9205 -15.9205 -14.0750 -14.0750 -14.0516 -14.0516 -13.9439 -13.9439 -13.9306 -13.9306 -13.8143 -13.8143 -13.7834 -13.7834 -13.6603 -13.6603 -13.6343 -13.6343 5.8736 5.8736 5.8974 5.8974 6.3676 6.3676 6.4081 6.4081 11.1076 11.1076 11.2479 11.2479 11.7009 11.7009 11.8138 11.8138 12.1979 12.1979 12.4637 12.4637 12.9541 12.9541 13.0033 13.0033 13.1198 13.1198 13.1942 13.1942 13.3710 13.3710 13.4832 13.4832 15.5482 15.5482 16.1220 16.1220 16.2333 16.2333 17.0726 17.0726 18.2265 18.2265 18.8213 18.8213 19.0353 19.0353 19.1154 19.1154 19.5247 19.5247 19.9538 19.9538 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 0.9995 0.9995 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 ( 4093 PWs) bands (ev): -38.2723 -38.2723 -38.2669 -38.2669 -38.2569 -38.2569 -38.2520 -38.2520 -15.9950 -15.9950 -15.9790 -15.9790 -15.9695 -15.9695 -15.9547 -15.9547 -14.1011 -14.1011 -14.0723 -14.0723 -13.9367 -13.9367 -13.9275 -13.9275 -13.8486 -13.8486 -13.8021 -13.8021 -13.6916 -13.6916 -13.6523 -13.6523 5.8671 5.8671 5.9557 5.9557 6.6694 6.6694 6.7339 6.7339 10.8105 10.8105 11.2161 11.2161 11.8340 11.8340 11.9586 11.9586 12.0269 12.0269 12.1236 12.1236 12.5441 12.5441 12.8457 12.8457 13.1525 13.1525 13.2639 13.2639 13.3721 13.3721 13.6304 13.6304 15.2502 15.2502 16.2599 16.2599 17.1761 17.1761 17.6202 17.6202 17.7846 17.7846 18.4397 18.4397 18.5515 18.5515 18.9622 18.9622 19.5897 19.5897 19.8174 19.8174 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 0.5068 0.5068 0.0000 0.0000 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 0.0948 ( 4096 PWs) bands (ev): -38.2711 -38.2711 -38.2688 -38.2688 -38.2553 -38.2553 -38.2530 -38.2530 -15.9926 -15.9926 -15.9847 -15.9847 -15.9640 -15.9640 -15.9570 -15.9570 -14.0977 -14.0977 -14.0762 -14.0762 -13.9350 -13.9350 -13.9296 -13.9296 -13.8469 -13.8469 -13.8038 -13.8038 -13.6858 -13.6858 -13.6571 -13.6571 5.8878 5.8878 5.9321 5.9321 6.6818 6.6818 6.7245 6.7245 10.8926 10.8926 11.0922 11.0922 11.8489 11.8489 11.9130 11.9130 12.0857 12.0857 12.1549 12.1549 12.5812 12.5812 12.7510 12.7510 13.1915 13.1915 13.2808 13.2808 13.3866 13.3866 13.5572 13.5572 15.5587 15.5587 16.1377 16.1377 16.9022 16.9022 17.1698 17.1698 18.1225 18.1225 18.3423 18.3423 19.1147 19.1147 19.1463 19.1463 19.4609 19.4609 19.7640 19.7640 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 0.6205 0.6205 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 0.1443-0.0948 ( 4081 PWs) bands (ev): -38.3570 -38.3570 -38.3543 -38.3543 -38.2547 -38.2547 -38.2522 -38.2522 -15.9784 -15.9784 -15.9620 -15.9620 -15.7238 -15.7238 -15.7115 -15.7115 -14.0343 -14.0343 -14.0082 -14.0082 -13.7113 -13.7113 -13.7007 -13.7007 -13.6013 -13.6013 -13.5882 -13.5882 -13.5606 -13.5606 -13.5492 -13.5492 4.2114 4.2114 4.5461 4.5461 5.6932 5.6932 6.2007 6.2007 10.4043 10.4043 10.9163 10.9163 11.9851 11.9851 12.1488 12.1488 12.3500 12.3500 12.4606 12.4606 13.9658 13.9658 14.3040 14.3040 14.5092 14.5092 14.7861 14.7861 15.2835 15.2835 15.5246 15.5246 15.5655 15.5655 15.6548 15.6548 16.2561 16.2561 16.5664 16.5664 17.3863 17.3863 17.5129 17.5129 18.2833 18.2833 18.3736 18.3736 18.7467 18.7467 18.8920 18.8920 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 = 0.0000 0.2887-0.0948 ( 4092 PWs) bands (ev): -38.3311 -38.3311 -38.3285 -38.3285 -38.2494 -38.2494 -38.2467 -38.2467 -15.9924 -15.9924 -15.9794 -15.9794 -15.8032 -15.8032 -15.7930 -15.7930 -14.0414 -14.0414 -14.0184 -14.0184 -13.8311 -13.8311 -13.8183 -13.8183 -13.6949 -13.6949 -13.6866 -13.6866 -13.5808 -13.5808 -13.5622 -13.5622 4.9619 4.9619 5.1752 5.1752 5.8351 5.8351 6.0878 6.0878 10.7959 10.7959 11.1739 11.1739 12.1252 12.1252 12.2793 12.2793 12.5324 12.5324 12.6500 12.6500 12.9109 12.9109 13.0397 13.0397 13.6964 13.6964 14.0476 14.0476 14.7104 14.7104 14.8498 14.8498 14.8963 14.8963 15.3508 15.3508 16.9747 16.9747 17.3349 17.3349 17.7989 17.7989 17.9861 17.9861 18.2389 18.2389 18.3455 18.3455 18.8986 18.8986 18.9617 18.9617 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 0.4330-0.0948 ( 4105 PWs) bands (ev): -38.3015 -38.3015 -38.2988 -38.2988 -38.2477 -38.2477 -38.2451 -38.2451 -16.0029 -16.0029 -15.9931 -15.9931 -15.8952 -15.8952 -15.8871 -15.8871 -14.0464 -14.0464 -14.0292 -14.0292 -13.9452 -13.9452 -13.9336 -13.9336 -13.7725 -13.7725 -13.7583 -13.7583 -13.6045 -13.6045 -13.5870 -13.5870 5.4955 5.4955 5.6474 5.6474 6.1986 6.1986 6.3955 6.3955 10.7286 10.7286 10.7568 10.7568 11.8681 11.8681 12.2338 12.2338 12.4850 12.4850 12.6628 12.6628 12.8598 12.8598 12.8894 12.8894 13.1374 13.1374 13.4829 13.4829 14.0052 14.0052 14.3284 14.3284 14.9001 14.9001 15.4507 15.4507 17.8942 17.8942 18.2176 18.2176 18.3777 18.3777 18.5700 18.5700 18.6744 18.6744 18.7672 18.7672 18.9384 18.9384 19.0039 19.0039 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 0.3608-0.0948 ( 4095 PWs) bands (ev): -38.3108 -38.3108 -38.3082 -38.3082 -38.2474 -38.2474 -38.2449 -38.2449 -16.0007 -16.0007 -15.9899 -15.9899 -15.8633 -15.8633 -15.8544 -15.8544 -14.0474 -14.0474 -14.0254 -14.0254 -13.9062 -13.9062 -13.8924 -13.8924 -13.7532 -13.7532 -13.7367 -13.7367 -13.6108 -13.6108 -13.5896 -13.5896 5.5290 5.5290 5.6361 5.6361 5.9474 5.9474 6.0736 6.0736 11.0079 11.0079 11.2943 11.2943 11.9247 11.9247 12.0733 12.0733 12.5604 12.5604 12.6825 12.6825 12.8058 12.8058 12.8483 12.8483 13.3207 13.3207 13.5817 13.5817 13.8923 13.8923 14.0567 14.0567 15.1938 15.1938 15.4789 15.4789 16.8709 16.8709 17.3576 17.3576 18.0025 18.0025 18.0966 18.0966 18.7593 18.7593 18.8243 18.8243 19.4450 19.4450 19.6127 19.6127 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 0.5052-0.0948 ( 4109 PWs) bands (ev): -38.2864 -38.2864 -38.2837 -38.2837 -38.2498 -38.2498 -38.2472 -38.2472 -16.0007 -16.0007 -15.9921 -15.9921 -15.9360 -15.9360 -15.9286 -15.9286 -14.0633 -14.0633 -14.0412 -14.0412 -13.9724 -13.9724 -13.9562 -13.9562 -13.8035 -13.8035 -13.7811 -13.7811 -13.6371 -13.6371 -13.6166 -13.6166 5.6266 5.6266 5.7684 5.7684 6.5330 6.5330 6.6943 6.6943 10.4548 10.4548 10.7339 10.7339 11.6879 11.6879 12.0710 12.0710 12.6368 12.6368 12.6935 12.6935 12.7905 12.7905 12.9192 12.9192 13.1767 13.1767 13.2918 13.2918 13.5886 13.5886 13.8813 13.8813 15.0497 15.0497 15.5618 15.5618 17.4472 17.4472 17.8403 17.8403 18.5097 18.5097 18.9292 18.9292 19.0726 19.0726 19.1455 19.1455 19.4820 19.4820 19.7402 19.7402 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 17.1765 ev ! total energy = -525.63899192 Ry Harris-Foulkes estimate = -525.63899192 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.03825089 Ry hartree contribution = 81.41955997 Ry xc contribution = -92.71675283 Ry ewald contribution = -430.30336287 Ry smearing contrib. (-TS) = -0.00018530 Ry convergence has been achieved in 11 iterations Writing output data file Nb2PC.save init_run : 2.13s CPU 2.28s WALL ( 1 calls) electrons : 60.78s CPU 62.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 1.93s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 52.37s CPU 53.68s WALL ( 11 calls) sum_band : 7.24s CPU 7.31s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.16s CPU 1.19s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 575 calls) cegterg : 50.30s CPU 51.06s WALL ( 275 calls) Called by sum_band: sum_band:bec : 1.97s CPU 1.98s WALL ( 275 calls) addusdens : 0.64s CPU 0.63s WALL ( 11 calls) Called by *egterg: h_psi : 25.72s CPU 26.19s WALL ( 1384 calls) s_psi : 3.46s CPU 3.52s WALL ( 1384 calls) g_psi : 0.06s CPU 0.06s WALL ( 1084 calls) cdiaghg : 17.34s CPU 17.64s WALL ( 1359 calls) cegterg:over : 1.91s CPU 1.94s WALL ( 1084 calls) cegterg:upda : 1.58s CPU 1.59s WALL ( 1084 calls) cegterg:last : 0.52s CPU 0.51s WALL ( 275 calls) cdiaghg:chol : 1.03s CPU 1.03s WALL ( 1359 calls) cdiaghg:inve : 0.75s CPU 0.73s WALL ( 1359 calls) cdiaghg:para : 1.32s CPU 1.33s WALL ( 2718 calls) Called by h_psi: h_psi:vloc : 19.43s CPU 19.89s WALL ( 1384 calls) h_psi:vnl : 6.22s CPU 6.22s WALL ( 1384 calls) add_vuspsi : 3.44s CPU 3.46s WALL ( 1384 calls) General routines calbec : 3.70s CPU 3.68s WALL ( 1659 calls) fft : 0.10s CPU 0.12s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 21.31s CPU 21.82s WALL ( 317288 calls) interpolate : 0.02s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 8.56s CPU 8.73s WALL ( 317736 calls) PWSCF : 1m 6.63s CPU 1m11.41s WALL This run was terminated on: 17: 9:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=