Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:10 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 7 2 1756 1061 162 Max 11 8 3 1811 1116 201 Sum 769 559 163 128457 78421 12649 bravais-lattice index = 14 lattice parameter (alat) = 6.5007 a.u. unit-cell volume = 1745.5543 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.500657 celldm(2)= 1.000000 celldm(3)= 7.337209 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 7.337209 ) 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 0.136292 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class 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'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 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 0.0454305), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0454305), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0454305), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0454305), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0454305), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0454305), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0454305), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0454305), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0454305), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0454305), 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 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 = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 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 Dense grid: 128457 G-vectors FFT dimensions: ( 36, 36, 250) Smooth grid: 78421 G-vectors FFT dimensions: ( 30, 30, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 294, 120) NL pseudopotentials 0.56 Mb ( 147, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1760) G-vector shells 0.01 Mb ( 772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 294, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.91 Mb ( 248, 2, 120) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 99.99410, renormalised to 100.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 1.8 total cpu time spent up to now is 39.4 secs total energy = -639.38324544 Ry Harris-Foulkes estimate = -639.65452307 Ry estimated scf accuracy < 0.40479630 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 5.2 total cpu time spent up to now is 62.4 secs total energy = -638.71940100 Ry Harris-Foulkes estimate = -640.01943081 Ry estimated scf accuracy < 9.14423604 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 5.8 total cpu time spent up to now is 87.2 secs total energy = -636.88091425 Ry Harris-Foulkes estimate = -641.18746546 Ry estimated scf accuracy < 181.02665701 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 6.9 total cpu time spent up to now is 111.6 secs total energy = -639.30400841 Ry Harris-Foulkes estimate = -639.80764230 Ry estimated scf accuracy < 5.84784752 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 6.0 total cpu time spent up to now is 133.5 secs total energy = -639.47038019 Ry Harris-Foulkes estimate = -639.70035505 Ry estimated scf accuracy < 3.13501210 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 5.0 total cpu time spent up to now is 149.3 secs total energy = -639.54441054 Ry Harris-Foulkes estimate = -639.58172030 Ry estimated scf accuracy < 1.72207267 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.2 total cpu time spent up to now is 162.1 secs total energy = -639.54847618 Ry Harris-Foulkes estimate = -639.56253857 Ry estimated scf accuracy < 0.49077608 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 174.8 secs total energy = -639.55129366 Ry Harris-Foulkes estimate = -639.55573251 Ry estimated scf accuracy < 0.07013970 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-05, avg # of iterations = 7.1 total cpu time spent up to now is 192.8 secs total energy = -639.55278137 Ry Harris-Foulkes estimate = -639.55417678 Ry estimated scf accuracy < 0.02385701 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 4.3 total cpu time spent up to now is 207.2 secs total energy = -639.55334366 Ry Harris-Foulkes estimate = -639.55365017 Ry estimated scf accuracy < 0.01226555 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.4 total cpu time spent up to now is 221.2 secs total energy = -639.55354294 Ry Harris-Foulkes estimate = -639.55375510 Ry estimated scf accuracy < 0.01320303 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 232.9 secs total energy = -639.55362041 Ry Harris-Foulkes estimate = -639.55364119 Ry estimated scf accuracy < 0.00155365 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 4.7 total cpu time spent up to now is 248.0 secs total energy = -639.55363765 Ry Harris-Foulkes estimate = -639.55363956 Ry estimated scf accuracy < 0.00003075 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 4.0 total cpu time spent up to now is 265.7 secs total energy = -639.55363759 Ry Harris-Foulkes estimate = -639.55364498 Ry estimated scf accuracy < 0.00034878 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 1.1 total cpu time spent up to now is 278.3 secs total energy = -639.55364161 Ry Harris-Foulkes estimate = -639.55364224 Ry estimated scf accuracy < 0.00005125 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 291.4 secs total energy = -639.55364190 Ry Harris-Foulkes estimate = -639.55364195 Ry estimated scf accuracy < 0.00000183 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 2.2 total cpu time spent up to now is 305.1 secs total energy = -639.55364194 Ry Harris-Foulkes estimate = -639.55364195 Ry estimated scf accuracy < 0.00000033 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.1 total cpu time spent up to now is 318.7 secs total energy = -639.55364195 Ry Harris-Foulkes estimate = -639.55364195 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-11, avg # of iterations = 1.7 total cpu time spent up to now is 332.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9759 PWs) bands (ev): -45.5474 -45.5474 -45.4904 -45.4904 -45.4866 -45.4866 -45.4863 -45.4863 -23.0318 -23.0318 -22.9929 -22.9929 -22.9852 -22.9852 -22.9852 -22.9852 -20.9551 -20.9551 -20.9276 -20.9276 -20.9161 -20.9161 -20.9160 -20.9160 -20.8765 -20.8765 -20.8343 -20.8343 -20.8293 -20.8293 -20.8293 -20.8293 -4.5371 -4.5371 -4.3964 -4.3964 -4.3709 -4.3709 -4.1164 -4.1164 -3.6676 -3.6676 -3.3153 -3.3153 -3.2975 -3.2975 -3.0552 -3.0552 3.7175 3.7175 4.2364 4.2364 4.2576 4.2576 5.1095 5.1095 6.6848 6.6848 7.4433 7.4433 7.4674 7.4674 7.5037 7.5037 7.5209 7.5209 7.5659 7.5659 7.5721 7.5721 7.6595 7.6595 7.7351 7.7351 7.9861 7.9861 7.9958 7.9958 8.3815 8.3815 8.4444 8.4444 8.4571 8.4571 8.5558 8.5558 8.5950 8.5950 8.6532 8.6532 8.6646 8.6646 8.7671 8.7671 9.5594 9.5594 9.5830 9.5830 10.4036 10.4036 10.4455 10.4455 10.6541 10.6541 12.1141 12.1141 12.1843 12.1843 12.2103 12.2103 12.3035 12.3035 12.3294 12.3294 12.3575 12.3575 12.3632 12.3632 12.4091 12.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9759 PWs) bands (ev): -45.5474 -45.5474 -45.4904 -45.4904 -45.4866 -45.4866 -45.4863 -45.4863 -23.0318 -23.0318 -22.9929 -22.9929 -22.9852 -22.9852 -22.9852 -22.9852 -20.9551 -20.9551 -20.9276 -20.9276 -20.9161 -20.9161 -20.9160 -20.9160 -20.8765 -20.8765 -20.8343 -20.8343 -20.8293 -20.8293 -20.8293 -20.8293 -4.5226 -4.5226 -4.4612 -4.4612 -4.2853 -4.2853 -4.1653 -4.1653 -3.6102 -3.6102 -3.4450 -3.4450 -3.1863 -3.1863 -3.0805 -3.0805 3.7806 3.7806 3.9639 3.9639 4.5939 4.5939 4.9438 4.9438 6.8820 6.8820 7.3200 7.3200 7.4763 7.4763 7.5048 7.5048 7.5210 7.5210 7.5526 7.5526 7.5651 7.5652 7.5728 7.5729 7.6843 7.6843 7.7350 7.7350 8.3812 8.3812 8.4292 8.4292 8.4578 8.4578 8.5423 8.5423 8.5622 8.5622 8.5952 8.5952 8.6518 8.6520 8.6657 8.6658 8.7671 8.7671 9.1100 9.1100 9.9480 9.9480 10.2373 10.2373 10.5321 10.5321 10.6440 10.6440 12.1150 12.1150 12.1744 12.1744 12.2264 12.2264 12.3032 12.3036 12.3071 12.3071 12.3604 12.3660 12.3779 12.3779 12.4030 12.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443-0.0000 ( 9799 PWs) bands (ev): -45.5442 -45.5442 -45.4870 -45.4870 -45.4831 -45.4831 -45.4831 -45.4831 -23.0428 -23.0428 -23.0041 -23.0041 -22.9973 -22.9973 -22.9955 -22.9955 -20.9598 -20.9598 -20.9323 -20.9323 -20.9223 -20.9223 -20.9191 -20.9191 -20.9011 -20.9011 -20.8601 -20.8601 -20.8551 -20.8551 -20.8545 -20.8545 -4.3543 -4.3543 -4.2197 -4.2197 -4.1934 -4.1934 -3.9449 -3.9449 -3.5661 -3.5661 -3.2306 -3.2306 -3.2115 -3.2115 -2.9879 -2.9879 3.9534 3.9534 4.4464 4.4464 4.4679 4.4679 5.3327 5.3327 6.4657 6.4657 6.9115 6.9115 6.9647 6.9647 6.9801 6.9801 7.1246 7.1246 7.4919 7.4919 7.5146 7.5146 7.6543 7.6543 7.6993 7.6993 7.7093 7.7093 7.8616 7.8616 7.9099 7.9099 8.1605 8.1605 8.2267 8.2267 8.2475 8.2475 8.3197 8.3197 8.4558 8.4558 8.5951 8.5951 8.6347 8.6347 9.4207 9.4207 9.5670 9.5670 9.9935 9.9935 10.0541 10.0541 10.1687 10.1687 11.8987 11.8987 12.0302 12.0302 12.0655 12.0655 12.0966 12.0966 12.1273 12.1273 12.2199 12.2199 12.2800 12.2800 12.3203 12.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4661 0.4661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9778 PWs) bands (ev): -45.5441 -45.5441 -45.4870 -45.4870 -45.4831 -45.4831 -45.4830 -45.4830 -23.0428 -23.0428 -23.0040 -23.0040 -22.9973 -22.9973 -22.9954 -22.9954 -20.9598 -20.9598 -20.9323 -20.9323 -20.9223 -20.9223 -20.9191 -20.9191 -20.9011 -20.9011 -20.8601 -20.8601 -20.8551 -20.8551 -20.8545 -20.8545 -4.3408 -4.3407 -4.2809 -4.2807 -4.1110 -4.1107 -3.9956 -3.9953 -3.5093 -3.5090 -3.3502 -3.3498 -3.1115 -3.1112 -3.0101 -3.0099 4.0124 4.0132 4.1858 4.1873 4.7936 4.7963 5.1490 5.1516 6.6544 6.6603 6.8922 6.9126 6.9360 6.9629 6.9840 6.9897 7.1107 7.1234 7.1618 7.1813 7.6478 7.6500 7.6710 7.6739 7.6945 7.6961 7.7740 7.7778 7.8507 7.8548 7.8985 7.8994 8.1616 8.1618 8.2264 8.2266 8.2441 8.2441 8.3255 8.3257 8.4448 8.4450 8.5383 8.5409 8.8293 8.8315 9.1664 9.1693 9.7415 9.7513 9.9254 9.9367 10.0682 10.0729 10.1689 10.1695 11.9069 11.9088 12.0088 12.0116 12.0756 12.0805 12.0975 12.1084 12.1195 12.1249 12.2074 12.2077 12.2841 12.2874 12.3266 12.3351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9796 PWs) bands (ev): -45.5359 -45.5359 -45.4786 -45.4786 -45.4747 -45.4747 -45.4746 -45.4746 -23.0702 -23.0702 -23.0321 -23.0321 -23.0257 -23.0257 -23.0231 -23.0231 -20.9968 -20.9968 -20.9659 -20.9659 -20.9590 -20.9590 -20.9539 -20.9539 -20.9322 -20.9322 -20.8971 -20.8971 -20.8898 -20.8898 -20.8884 -20.8884 -3.8690 -3.8690 -3.7561 -3.7561 -3.7253 -3.7253 -3.5053 -3.5053 -3.2941 -3.2941 -3.0135 -3.0135 -2.9876 -2.9876 -2.8164 -2.8164 4.4736 4.4736 4.8611 4.8611 4.8880 4.8880 5.6089 5.6089 5.8442 5.8442 5.8684 5.8684 5.9798 5.9798 6.0240 6.0240 6.0984 6.0984 6.5894 6.5894 6.6897 6.6897 6.7840 6.7840 7.5087 7.5087 7.5650 7.5650 7.6058 7.6058 7.7092 7.7092 7.7933 7.7933 8.0735 8.0735 8.1137 8.1137 8.1363 8.1363 8.2563 8.2563 8.3107 8.3107 8.3829 8.3829 8.9015 8.9015 9.1603 9.1603 9.2723 9.2723 9.3715 9.3715 9.4298 9.4298 11.4928 11.4928 11.8004 11.8004 11.8099 11.8099 11.8344 11.8344 11.9701 11.9701 11.9754 11.9754 12.1524 12.1524 12.2105 12.2105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9701 0.9701 0.3087 0.3087 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9798 PWs) bands (ev): -45.5360 -45.5360 -45.4786 -45.4786 -45.4747 -45.4747 -45.4747 -45.4747 -23.0702 -23.0702 -23.0321 -23.0321 -23.0257 -23.0257 -23.0231 -23.0231 -20.9968 -20.9968 -20.9659 -20.9659 -20.9590 -20.9590 -20.9540 -20.9540 -20.9322 -20.9322 -20.8971 -20.8971 -20.8898 -20.8898 -20.8885 -20.8885 -3.8591 -3.8588 -3.8032 -3.8025 -3.6575 -3.6559 -3.5595 -3.5580 -3.2408 -3.2393 -3.1008 -3.0991 -2.9207 -2.9196 -2.8302 -2.8298 4.5174 4.5217 4.6555 4.6644 5.1383 5.1586 5.4310 5.4582 5.8032 5.8083 5.8637 5.8664 5.9826 5.9962 6.0387 6.0426 6.2505 6.2506 6.4839 6.4972 6.7048 6.7192 6.7798 6.7871 7.5114 7.5118 7.5561 7.5577 7.6132 7.6141 7.7134 7.7152 7.8152 7.8248 7.9835 7.9998 8.0963 8.0966 8.1577 8.1712 8.1967 8.2035 8.2909 8.3017 8.5716 8.5766 8.7968 8.8009 9.1825 9.1833 9.2604 9.2605 9.3793 9.3801 9.4273 9.4277 11.5350 11.5392 11.6626 11.6697 11.8122 11.8123 11.9094 11.9117 11.9776 11.9872 12.0501 12.0546 12.1208 12.1242 12.1379 12.1446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9481 0.9450 0.3483 0.3420 0.0000 0.0000 0.0000 0.0000 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 ( 9830 PWs) bands (ev): -45.5279 -45.5279 -45.4702 -45.4702 -45.4665 -45.4665 -45.4663 -45.4663 -23.0992 -23.0992 -23.0618 -23.0618 -23.0550 -23.0550 -23.0532 -23.0532 -21.0572 -21.0572 -21.0257 -21.0257 -21.0187 -21.0187 -21.0160 -21.0160 -20.9365 -20.9365 -20.9043 -20.9043 -20.8948 -20.8948 -20.8946 -20.8946 -3.2888 -3.2888 -3.2173 -3.2173 -3.1693 -3.1693 -3.0309 -3.0309 -2.9591 -2.9591 -2.7827 -2.7827 -2.7371 -2.7371 -2.6376 -2.6376 4.4296 4.4296 4.5529 4.5529 4.5926 4.5926 4.6970 4.6970 5.1764 5.1764 5.2481 5.2481 5.4405 5.4405 5.6236 5.6236 5.7320 5.7320 6.0137 6.0137 6.0432 6.0432 6.2621 6.2621 7.0403 7.0403 7.1210 7.1210 7.1487 7.1487 7.2757 7.2757 7.3641 7.3641 7.8533 7.8533 7.9845 7.9845 8.3793 8.3793 8.4232 8.4232 8.5415 8.5415 8.5698 8.5698 8.7583 8.7583 8.9030 8.9030 9.0684 9.0684 9.1195 9.1195 9.1827 9.1827 11.8528 11.8528 11.8789 11.8789 11.9305 11.9305 11.9379 11.9379 12.0356 12.0356 12.0848 12.0848 12.1185 12.1185 12.5531 12.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9807 PWs) bands (ev): -45.5278 -45.5278 -45.4702 -45.4702 -45.4664 -45.4664 -45.4663 -45.4663 -23.0992 -23.0992 -23.0618 -23.0618 -23.0550 -23.0550 -23.0531 -23.0531 -21.0572 -21.0572 -21.0257 -21.0257 -21.0187 -21.0187 -21.0160 -21.0160 -20.9365 -20.9365 -20.9043 -20.9043 -20.8948 -20.8948 -20.8946 -20.8946 -3.2852 -3.2849 -3.2356 -3.2343 -3.1362 -3.1325 -3.0764 -3.0722 -2.9221 -2.9190 -2.8186 -2.8158 -2.7152 -2.7137 -2.6420 -2.6416 4.4427 4.4443 4.5127 4.5160 4.6163 4.6181 4.6964 4.6964 5.1810 5.1822 5.2581 5.2604 5.4356 5.4369 5.5550 5.5618 5.8037 5.8126 5.9980 5.9987 6.0420 6.0450 6.2494 6.2512 7.0442 7.0446 7.1031 7.1037 7.1665 7.1665 7.2739 7.2741 7.4108 7.4218 7.6803 7.6993 8.1523 8.1752 8.3496 8.3650 8.4026 8.4047 8.4682 8.4759 8.6103 8.6280 8.7287 8.7458 8.9229 8.9274 9.0612 9.0622 9.1208 9.1210 9.1824 9.1824 11.8580 11.8589 11.8997 11.9002 11.9056 11.9057 11.9595 11.9597 12.0004 12.0026 12.0214 12.0235 12.2433 12.2541 12.4173 12.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9840 PWs) bands (ev): -45.5245 -45.5245 -45.4668 -45.4668 -45.4630 -45.4630 -45.4629 -45.4629 -23.1116 -23.1116 -23.0746 -23.0746 -23.0668 -23.0668 -23.0668 -23.0668 -21.0830 -21.0830 -21.0521 -21.0521 -21.0438 -21.0438 -21.0438 -21.0438 -20.9365 -20.9365 -20.9046 -20.9046 -20.8948 -20.8948 -20.8947 -20.8947 -2.9953 -2.9953 -2.9596 -2.9596 -2.8932 -2.8932 -2.8301 -2.8301 -2.7746 -2.7746 -2.6928 -2.6928 -2.6329 -2.6329 -2.5749 -2.5749 4.1175 4.1175 4.1807 4.1807 4.1925 4.1925 4.3165 4.3165 4.8493 4.8493 4.9805 4.9805 5.1697 5.1697 5.2707 5.2707 5.8121 5.8121 5.9231 5.9231 5.9389 5.9389 6.2261 6.2261 6.8691 6.8691 6.9538 6.9538 6.9800 6.9800 7.1141 7.1141 7.2649 7.2649 7.7633 7.7633 7.8860 7.8860 8.3512 8.3512 8.4670 8.4670 8.6595 8.6595 8.6701 8.6701 8.8934 8.8934 9.0290 9.0290 9.1690 9.1690 9.2401 9.2401 9.3227 9.3227 12.0045 12.0045 12.0240 12.0240 12.0342 12.0342 12.0650 12.0650 12.3561 12.3561 12.3698 12.3698 12.4198 12.4198 12.4905 12.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9822 PWs) bands (ev): -45.5244 -45.5244 -45.4667 -45.4667 -45.4630 -45.4630 -45.4628 -45.4628 -23.1116 -23.1116 -23.0746 -23.0746 -23.0668 -23.0668 -23.0668 -23.0668 -21.0830 -21.0830 -21.0521 -21.0521 -21.0438 -21.0438 -21.0438 -21.0438 -20.9365 -20.9365 -20.9046 -20.9046 -20.8947 -20.8947 -20.8947 -20.8947 -2.9947 -2.9945 -2.9623 -2.9618 -2.8851 -2.8828 -2.8474 -2.8442 -2.7599 -2.7568 -2.7063 -2.7038 -2.6277 -2.6268 -2.5763 -2.5761 4.1281 4.1299 4.1559 4.1586 4.2020 4.2027 4.3178 4.3180 4.8584 4.8621 4.9618 4.9698 5.1810 5.2058 5.2353 5.2575 5.8331 5.8439 5.9007 5.9086 5.9391 5.9398 6.2185 6.2195 6.8732 6.8735 6.9339 6.9342 6.9999 7.0000 7.1094 7.1097 7.3094 7.3158 7.6034 7.6143 8.0491 8.0614 8.2827 8.2905 8.4933 8.4954 8.5649 8.5705 8.7464 8.7573 8.8660 8.8782 9.0444 9.0499 9.1623 9.1638 9.2361 9.2363 9.3242 9.3243 12.0060 12.0078 12.0142 12.0173 12.0438 12.0466 12.0589 12.0605 12.3495 12.3508 12.3731 12.3757 12.4228 12.4230 12.4816 12.4828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 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 ( 9793 PWs) bands (ev): -45.5383 -45.5383 -45.4810 -45.4810 -45.4772 -45.4772 -45.4771 -45.4771 -23.0634 -23.0605 -23.0253 -23.0219 -23.0180 -23.0180 -23.0139 -23.0139 -20.9796 -20.9789 -20.9495 -20.9495 -20.9419 -20.9419 -20.9365 -20.9365 -20.9320 -20.9286 -20.8958 -20.8909 -20.8887 -20.8887 -20.8841 -20.8841 -4.0198 -4.0188 -3.9009 -3.8962 -3.8697 -3.8696 -3.6398 -3.6367 -3.3786 -3.3783 -3.0789 -3.0786 -3.0559 -3.0552 -2.8676 -2.8673 4.3470 4.3509 4.7783 4.7861 4.8044 4.8055 5.6828 5.6878 6.1033 6.1057 6.1807 6.1815 6.2443 6.2472 6.2756 6.2879 6.3666 6.3681 6.9921 7.0139 7.0325 7.0484 7.0965 7.1687 7.3588 7.3826 7.3860 7.4057 7.4127 7.4597 7.5940 7.6199 7.8264 7.8546 7.8777 7.9171 7.9304 7.9519 8.0515 8.0961 8.4020 8.4446 8.5724 8.6561 8.7074 8.7178 9.1323 9.1591 9.3967 9.3999 9.4293 9.4638 9.5227 9.5451 9.5558 9.5658 11.4220 11.4458 11.6874 11.7223 11.7767 11.7800 11.8408 11.8516 11.9885 11.9965 12.0237 12.0436 12.0536 12.0745 12.0978 12.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8354 0.8005 0.3170 0.0353 0.0005 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0454 ( 9777 PWs) bands (ev): -45.5383 -45.5383 -45.4810 -45.4810 -45.4771 -45.4771 -45.4771 -45.4771 -23.0634 -23.0605 -23.0253 -23.0219 -23.0180 -23.0180 -23.0139 -23.0138 -20.9796 -20.9789 -20.9495 -20.9495 -20.9419 -20.9419 -20.9365 -20.9365 -20.9320 -20.9286 -20.8958 -20.8909 -20.8887 -20.8887 -20.8841 -20.8841 -4.0082 -4.0077 -3.9525 -3.9488 -3.7965 -3.7948 -3.6929 -3.6895 -3.3236 -3.3225 -3.1770 -3.1757 -2.9777 -2.9769 -2.8839 -2.8834 4.3984 4.4024 4.5507 4.5565 5.0989 5.1064 5.4495 5.4582 6.1503 6.1523 6.2000 6.2024 6.2538 6.2572 6.3581 6.3588 6.4362 6.4530 6.7739 6.7872 7.0844 7.0891 7.1115 7.2043 7.3550 7.3968 7.4049 7.4145 7.4549 7.4677 7.5830 7.5997 7.8261 7.8468 7.8846 7.9229 7.9298 7.9495 8.0510 8.0951 8.4090 8.4321 8.4847 8.6429 8.8198 8.8703 9.0316 9.0632 9.4106 9.4182 9.4367 9.4639 9.5255 9.5436 9.5543 9.5661 11.4519 11.4792 11.6200 11.6386 11.8220 11.8277 11.8519 11.8561 11.9824 11.9890 12.0220 12.0460 12.0514 12.0647 12.1017 12.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6463 0.5124 0.2122 0.0351 0.0004 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 9773 PWs) bands (ev): -45.5301 -45.5301 -45.4725 -45.4725 -45.4687 -45.4687 -45.4686 -45.4686 -23.0936 -23.0866 -23.0566 -23.0489 -23.0489 -23.0482 -23.0405 -23.0405 -21.0366 -21.0271 -21.0046 -20.9968 -20.9968 -20.9946 -20.9859 -20.9859 -20.9442 -20.9439 -20.9129 -20.9113 -20.9030 -20.9030 -20.9020 -20.9020 -3.4786 -3.4769 -3.3952 -3.3830 -3.3507 -3.3485 -3.1773 -3.1704 -3.0684 -3.0674 -2.8488 -2.8480 -2.8122 -2.8098 -2.6867 -2.6856 4.6677 4.6751 4.9118 4.9263 4.9615 4.9640 5.1902 5.1917 5.4960 5.5073 5.5373 5.5429 5.6810 5.6860 5.7632 5.7733 5.9567 5.9878 6.0904 6.1017 6.2178 6.2385 6.2541 6.2907 6.6557 6.6805 6.9403 6.9613 6.9767 7.0176 7.1346 7.2092 7.6918 7.6978 7.7286 7.7852 7.8635 7.8733 7.9594 8.0328 8.0917 8.1145 8.2799 8.3307 8.3873 8.4361 8.6943 8.6950 9.1166 9.1217 9.1898 9.2058 9.2668 9.2812 9.3017 9.3284 11.3498 11.3618 11.6696 11.6902 11.7134 11.7243 11.9230 11.9423 12.1137 12.1257 12.1448 12.1518 12.1655 12.1820 12.2890 12.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9987 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9777 PWs) bands (ev): -45.5301 -45.5301 -45.4725 -45.4725 -45.4687 -45.4687 -45.4687 -45.4687 -23.0936 -23.0866 -23.0566 -23.0489 -23.0489 -23.0482 -23.0405 -23.0405 -21.0366 -21.0271 -21.0046 -20.9968 -20.9968 -20.9946 -20.9859 -20.9859 -20.9442 -20.9440 -20.9129 -20.9113 -20.9030 -20.9030 -20.9020 -20.9020 -3.4719 -3.4714 -3.4239 -3.4125 -3.3029 -3.2981 -3.2282 -3.2213 -3.0221 -3.0197 -2.9027 -2.8995 -2.7743 -2.7726 -2.6938 -2.6925 4.6968 4.7025 4.8009 4.8169 5.0716 5.0841 5.1692 5.1766 5.5041 5.5129 5.5504 5.5707 5.6313 5.6534 5.7078 5.7160 6.0116 6.0518 6.1218 6.1479 6.1651 6.2130 6.2507 6.2870 6.7039 6.7269 6.8246 6.8447 7.0611 7.1032 7.1214 7.1934 7.6879 7.6960 7.7205 7.7778 7.8812 7.8941 7.9557 8.0176 8.0733 8.1050 8.2271 8.3404 8.4620 8.5156 8.6470 8.6525 9.1226 9.1246 9.1662 9.2273 9.2532 9.2944 9.2993 9.3272 11.3897 11.4027 11.5421 11.5504 11.8380 11.8492 11.9124 11.9287 12.1066 12.1168 12.1461 12.1615 12.1822 12.1837 12.2459 12.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9988 0.0000 0.0000 0.0000 0.0000 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 ( 9805 PWs) bands (ev): -45.5244 -45.5244 -45.4667 -45.4667 -45.4629 -45.4629 -45.4628 -45.4628 -23.1157 -23.1057 -23.0795 -23.0716 -23.0716 -23.0676 -23.0600 -23.0600 -21.0819 -21.0662 -21.0511 -21.0432 -21.0431 -21.0334 -21.0254 -21.0254 -20.9481 -20.9463 -20.9169 -20.9156 -20.9070 -20.9070 -20.9051 -20.9051 -3.0143 -3.0137 -2.9795 -2.9616 -2.9065 -2.9015 -2.8380 -2.8298 -2.7814 -2.7794 -2.6864 -2.6856 -2.6272 -2.6209 -2.5650 -2.5625 4.3873 4.3931 4.4497 4.4647 4.4677 4.4778 4.5798 4.5986 4.9455 4.9459 5.0246 5.0770 5.2046 5.2136 5.2497 5.3000 5.8478 5.8636 5.9625 5.9636 5.9777 5.9809 6.2042 6.2200 6.6143 6.6226 6.8349 6.8426 6.8636 6.9176 6.9337 7.0051 7.4337 7.4342 7.5711 7.5853 7.6400 7.6495 7.7166 7.7379 7.8973 7.9014 8.0139 8.0214 8.0780 8.0804 8.3334 8.3360 9.3035 9.3175 9.4147 9.4252 9.5245 9.5308 9.5563 9.5644 11.7907 11.7977 11.9508 11.9574 11.9739 11.9878 12.0860 12.0981 12.3419 12.3470 12.3568 12.3973 12.4206 12.4213 12.5967 12.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9994 0.5753 0.3850 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9812 PWs) bands (ev): -45.5244 -45.5244 -45.4667 -45.4667 -45.4629 -45.4629 -45.4629 -45.4628 -23.1157 -23.1057 -23.0795 -23.0716 -23.0716 -23.0676 -23.0600 -23.0600 -21.0819 -21.0662 -21.0511 -21.0432 -21.0432 -21.0334 -21.0254 -21.0254 -20.9481 -20.9463 -20.9169 -20.9156 -20.9070 -20.9070 -20.9051 -20.9051 -3.0131 -3.0128 -2.9836 -2.9651 -2.8927 -2.8883 -2.8605 -2.8500 -2.7631 -2.7604 -2.7005 -2.6969 -2.6206 -2.6155 -2.5665 -2.5638 4.3987 4.4040 4.4285 4.4382 4.4820 4.4862 4.5785 4.5982 4.9554 4.9580 5.0196 5.0760 5.1949 5.2241 5.2384 5.2899 5.8699 5.8890 5.9231 5.9389 5.9979 6.0034 6.1902 6.2011 6.6568 6.6669 6.7573 6.7731 6.8969 6.9454 6.9642 7.0015 7.4173 7.4383 7.5092 7.5355 7.6699 7.7029 7.7811 7.8015 7.8639 7.8777 7.9314 7.9718 8.1402 8.1663 8.2978 8.3078 9.3151 9.3247 9.4003 9.4311 9.5089 9.5415 9.5561 9.5653 11.8099 11.8169 11.8853 11.8932 12.0317 12.0461 12.0751 12.0880 12.3345 12.3396 12.3492 12.4027 12.4381 12.4718 12.5408 12.5673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9990 0.7965 0.2882 0.0013 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9823 PWs) bands (ev): -45.5244 -45.5244 -45.4667 -45.4667 -45.4630 -45.4630 -45.4628 -45.4628 -23.1168 -23.1026 -23.0809 -23.0730 -23.0729 -23.0640 -23.0565 -23.0565 -21.0756 -21.0505 -21.0443 -21.0368 -21.0368 -21.0154 -21.0083 -21.0083 -20.9627 -20.9571 -20.9333 -20.9277 -20.9227 -20.9226 -20.9166 -20.9166 -3.0317 -3.0309 -2.9939 -2.9685 -2.9207 -2.9120 -2.8414 -2.8315 -2.7869 -2.7842 -2.6799 -2.6787 -2.6206 -2.6118 -2.5549 -2.5516 4.6951 4.6963 4.8358 4.8501 4.8795 4.8854 4.9878 4.9918 5.0791 5.1189 5.1819 5.1902 5.2295 5.2617 5.2701 5.2942 5.8518 5.8824 5.9172 5.9422 6.1144 6.1173 6.2313 6.2434 6.3131 6.3370 6.6788 6.7241 6.7272 6.7642 6.7822 6.8351 6.8809 6.8957 6.9452 6.9561 6.9876 7.0499 7.0860 7.1522 7.7914 7.8036 7.9769 8.0275 8.0902 8.1674 8.1883 8.2012 9.4227 9.4248 9.4500 9.4956 9.5668 9.5710 9.5729 9.6218 11.5205 11.5452 11.7860 11.7970 11.8117 11.8162 12.1355 12.1457 12.3574 12.3661 12.3774 12.3998 12.4269 12.4594 12.5511 12.5574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4286 0.3922 0.0918 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9808 PWs) bands (ev): -45.5244 -45.5244 -45.4667 -45.4667 -45.4629 -45.4629 -45.4628 -45.4628 -23.1168 -23.1026 -23.0809 -23.0729 -23.0729 -23.0640 -23.0565 -23.0565 -21.0756 -21.0505 -21.0443 -21.0368 -21.0368 -21.0154 -21.0083 -21.0083 -20.9627 -20.9571 -20.9333 -20.9277 -20.9227 -20.9226 -20.9166 -20.9166 -3.0301 -3.0296 -2.9997 -2.9734 -2.9038 -2.8956 -2.8678 -2.8566 -2.7652 -2.7632 -2.6950 -2.6903 -2.6132 -2.6061 -2.5565 -2.5529 4.7087 4.7119 4.7839 4.7925 4.9338 4.9415 4.9767 4.9830 5.0842 5.1245 5.1762 5.1874 5.2191 5.2429 5.2851 5.2945 5.8479 5.8841 5.9241 5.9510 6.0881 6.1287 6.1769 6.2055 6.4003 6.4435 6.5785 6.6163 6.7563 6.8184 6.8215 6.8513 6.8576 6.8961 6.9287 6.9758 7.0001 7.0448 7.0746 7.1372 7.8052 7.8129 7.9810 8.0183 8.0915 8.1685 8.1851 8.1922 9.4256 9.4275 9.4448 9.4983 9.5609 9.5717 9.5736 9.6246 11.5445 11.5712 11.6684 11.6820 11.9439 11.9601 12.0876 12.1031 12.3559 12.3635 12.3841 12.4078 12.4330 12.4496 12.4766 12.5180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3782 0.3454 0.1289 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9857 PWs) bands (ev): -45.5221 -45.5221 -45.4644 -45.4644 -45.4606 -45.4606 -45.4605 -45.4605 -23.1263 -23.1091 -23.0910 -23.0829 -23.0829 -23.0705 -23.0630 -23.0630 -21.0920 -21.0613 -21.0591 -21.0539 -21.0539 -21.0226 -21.0161 -21.0161 -20.9716 -20.9623 -20.9439 -20.9333 -20.9325 -20.9325 -20.9219 -20.9219 -2.8153 -2.8090 -2.8078 -2.7779 -2.7465 -2.7320 -2.6836 -2.6533 -2.6312 -2.6289 -2.6060 -2.6042 -2.5524 -2.5400 -2.5251 -2.5190 4.7589 4.7629 4.7814 4.8167 4.8381 4.8568 4.8715 4.8729 4.9160 4.9263 4.9534 4.9667 5.0387 5.0615 5.0661 5.0872 5.8095 5.8232 5.9667 5.9977 6.0095 6.0354 6.1320 6.1693 6.2060 6.2199 6.3665 6.3912 6.3972 6.4123 6.4730 6.5098 6.7620 6.7645 6.7852 6.8381 6.9553 6.9565 6.9942 7.1027 7.5519 7.5551 7.7400 7.7521 7.8355 7.8370 7.8630 7.9003 9.7253 9.7479 9.7740 9.8030 9.8931 9.9117 9.9191 9.9433 11.5841 11.5843 11.6182 11.6182 11.6300 11.6308 11.6635 11.6657 12.3773 12.4239 12.5116 12.5600 12.6604 12.7051 12.7074 12.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0454 ( 9854 PWs) bands (ev): -45.5221 -45.5221 -45.4644 -45.4643 -45.4606 -45.4606 -45.4605 -45.4605 -23.1263 -23.1091 -23.0910 -23.0829 -23.0829 -23.0705 -23.0630 -23.0630 -21.0920 -21.0613 -21.0591 -21.0539 -21.0539 -21.0226 -21.0162 -21.0161 -20.9716 -20.9623 -20.9439 -20.9333 -20.9325 -20.9325 -20.9219 -20.9219 -2.8151 -2.8092 -2.8079 -2.7780 -2.7463 -2.7316 -2.6848 -2.6545 -2.6280 -2.6261 -2.6089 -2.6060 -2.5516 -2.5396 -2.5253 -2.5192 4.7579 4.7640 4.7757 4.8178 4.8398 4.8548 4.8769 4.8949 4.9107 4.9203 4.9472 4.9540 5.0429 5.0594 5.0767 5.0806 5.8363 5.8477 5.9197 5.9209 6.0781 6.1046 6.1451 6.1595 6.1761 6.1916 6.2642 6.2722 6.4706 6.5283 6.5645 6.6175 6.6782 6.7013 6.7858 6.8105 6.8524 6.9519 7.0672 7.1346 7.5700 7.5735 7.7077 7.7174 7.8523 7.8574 7.8603 7.8965 9.7367 9.7514 9.7615 9.8047 9.8887 9.9104 9.9183 9.9449 11.5840 11.5842 11.6176 11.6187 11.6320 11.6327 11.6621 11.6642 12.3989 12.4264 12.5516 12.5605 12.6043 12.6258 12.7084 12.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.4188 ev ! total energy = -639.55364195 Ry Harris-Foulkes estimate = -639.55364195 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -238.24964566 Ry hartree contribution = 158.56318064 Ry xc contribution = -126.01337657 Ry ewald contribution = -433.85303446 Ry smearing contrib. (-TS) = -0.00076590 Ry convergence has been achieved in 19 iterations Writing output data file NbSe2.save init_run : 12.82s CPU 7.34s WALL ( 1 calls) electrons : 477.51s CPU 321.57s WALL ( 1 calls) Called by init_run: wfcinit : 11.74s CPU 6.71s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 380.05s CPU 270.41s WALL ( 20 calls) sum_band : 91.73s CPU 47.97s WALL ( 20 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 20 calls) v_h : 0.03s CPU 0.02s WALL ( 20 calls) v_xc : 0.30s CPU 0.15s WALL ( 20 calls) newd : 4.86s CPU 2.67s WALL ( 20 calls) mix_rho : 0.40s CPU 0.23s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.33s WALL ( 820 calls) cegterg : 373.45s CPU 267.00s WALL ( 400 calls) Called by sum_band: sum_band:bec : 7.78s CPU 3.94s WALL ( 400 calls) addusdens : 1.56s CPU 0.97s WALL ( 20 calls) Called by *egterg: h_psi : 268.33s CPU 172.64s WALL ( 1773 calls) s_psi : 10.31s CPU 7.11s WALL ( 1773 calls) g_psi : 0.16s CPU 0.11s WALL ( 1353 calls) cdiaghg : 75.83s CPU 70.35s WALL ( 1733 calls) cegterg:over : 8.28s CPU 8.20s WALL ( 1353 calls) cegterg:upda : 7.77s CPU 5.57s WALL ( 1353 calls) cegterg:last : 2.11s CPU 2.14s WALL ( 400 calls) cdiaghg:chol : 2.62s CPU 2.60s WALL ( 1733 calls) cdiaghg:inve : 2.02s CPU 1.94s WALL ( 1733 calls) cdiaghg:para : 5.66s CPU 5.19s WALL ( 3466 calls) Called by h_psi: h_psi:vloc : 245.03s CPU 156.73s WALL ( 1773 calls) h_psi:vnl : 22.94s CPU 15.70s WALL ( 1773 calls) add_vuspsi : 11.45s CPU 7.72s WALL ( 1773 calls) General routines calbec : 18.98s CPU 11.79s WALL ( 2173 calls) fft : 1.54s CPU 0.84s WALL ( 614 calls) ffts : 0.22s CPU 0.11s WALL ( 160 calls) fftw : 311.47s CPU 190.97s WALL ( 559284 calls) interpolate : 0.44s CPU 0.24s WALL ( 160 calls) Parallel routines fft_scatter : 224.86s CPU 139.74s WALL ( 560058 calls) PWSCF : 8m19.84s CPU 5m51.85s WALL This run was terminated on: 17:19: 1 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=