Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 3 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 1758 1057 162 Max 11 8 3 1813 1118 201 Sum 769 559 163 128623 78625 12649 bravais-lattice index = 14 lattice parameter (alat) = 6.5082 a.u. unit-cell volume = 1748.9229 (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)= 6.508216 celldm(2)= 1.000000 celldm(3)= 7.325784 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 7.325784 ) 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 0.136504 ) 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 0.0455014), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0455014), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0455014), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0455014), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0455014), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0455014), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0455014), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0455014), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0455014), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0455014), 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: 128623 G-vectors FFT dimensions: ( 36, 36, 250) Smooth grid: 78625 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 8.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -638.61767344 Ry Harris-Foulkes estimate = -639.62619441 Ry estimated scf accuracy < 1.23317848 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 6.0 total cpu time spent up to now is 38.3 secs total energy = -631.40534177 Ry Harris-Foulkes estimate = -649.97520048 Ry estimated scf accuracy < 246.13313181 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 8.2 total cpu time spent up to now is 60.7 secs total energy = -638.81556503 Ry Harris-Foulkes estimate = -639.91522439 Ry estimated scf accuracy < 6.01056804 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 5.8 total cpu time spent up to now is 78.0 secs total energy = -636.56199635 Ry Harris-Foulkes estimate = -641.56458126 Ry estimated scf accuracy < 208.36840478 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 7.2 total cpu time spent up to now is 94.4 secs total energy = -639.46528539 Ry Harris-Foulkes estimate = -639.52714140 Ry estimated scf accuracy < 0.74872637 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 1.7 total cpu time spent up to now is 104.3 secs total energy = -639.48060906 Ry Harris-Foulkes estimate = -639.50822260 Ry estimated scf accuracy < 0.65169051 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 114.1 secs total energy = -639.49120520 Ry Harris-Foulkes estimate = -639.49760169 Ry estimated scf accuracy < 0.04743916 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-05, avg # of iterations = 5.8 total cpu time spent up to now is 126.8 secs total energy = -639.49248142 Ry Harris-Foulkes estimate = -639.49385806 Ry estimated scf accuracy < 0.01399111 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 5.8 total cpu time spent up to now is 139.1 secs total energy = -639.49224960 Ry Harris-Foulkes estimate = -639.49370797 Ry estimated scf accuracy < 0.03377999 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.9 total cpu time spent up to now is 149.1 secs total energy = -639.49303770 Ry Harris-Foulkes estimate = -639.49318479 Ry estimated scf accuracy < 0.00684725 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 1.9 total cpu time spent up to now is 159.5 secs total energy = -639.49313156 Ry Harris-Foulkes estimate = -639.49315552 Ry estimated scf accuracy < 0.00025268 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 5.4 total cpu time spent up to now is 172.2 secs total energy = -639.49315064 Ry Harris-Foulkes estimate = -639.49316480 Ry estimated scf accuracy < 0.00036186 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 1.6 total cpu time spent up to now is 181.9 secs total energy = -639.49315281 Ry Harris-Foulkes estimate = -639.49315751 Ry estimated scf accuracy < 0.00041493 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 1.0 total cpu time spent up to now is 192.5 secs total energy = -639.49315335 Ry Harris-Foulkes estimate = -639.49315519 Ry estimated scf accuracy < 0.00003913 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 1.1 total cpu time spent up to now is 202.4 secs total energy = -639.49315451 Ry Harris-Foulkes estimate = -639.49315460 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 4.2 total cpu time spent up to now is 216.5 secs total energy = -639.49315464 Ry Harris-Foulkes estimate = -639.49315470 Ry estimated scf accuracy < 0.00000030 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 2.7 total cpu time spent up to now is 227.1 secs total energy = -639.49315466 Ry Harris-Foulkes estimate = -639.49315467 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 3.0 total cpu time spent up to now is 239.4 secs total energy = -639.49315467 Ry Harris-Foulkes estimate = -639.49315467 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 249.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9759 PWs) bands (ev): -45.8839 -45.8839 -45.8837 -45.8837 -45.1421 -45.1421 -45.1411 -45.1411 -23.4139 -23.4139 -23.4139 -23.4139 -22.6860 -22.6860 -22.6748 -22.6748 -21.3401 -21.3401 -21.3400 -21.3400 -21.2821 -21.2821 -21.2821 -21.2821 -20.6389 -20.6389 -20.6233 -20.6233 -20.5293 -20.5293 -20.5164 -20.5164 -4.8698 -4.8698 -4.8502 -4.8502 -4.4334 -4.4334 -4.2902 -4.2902 -3.7839 -3.7839 -3.6900 -3.6900 -3.0862 -3.0862 -3.0214 -3.0214 3.6204 3.6204 3.9259 3.9259 4.2769 4.2769 4.8041 4.8041 6.2070 6.2070 6.2073 6.2073 6.3044 6.3044 6.3045 6.3045 6.7826 6.7826 7.1988 7.1988 7.2831 7.2831 7.3672 7.3672 7.4506 7.4506 7.5586 7.5586 8.2787 8.2787 8.2802 8.2802 8.4062 8.4062 8.4921 8.4921 8.6176 8.6176 9.2631 9.2631 9.5032 9.5032 9.5127 9.5127 9.5173 9.5173 9.5347 9.5347 9.5350 9.5350 9.5887 9.5887 9.7776 9.7776 9.8484 9.8484 9.8488 9.8488 10.3887 10.3887 10.7929 10.7929 10.9034 10.9034 12.5692 12.5692 12.5978 12.5978 12.7698 12.7698 12.8004 12.8004 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 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.9872 0.9872 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0455 ( 9789 PWs) bands (ev): -45.8841 -45.8841 -45.8837 -45.8837 -45.1422 -45.1422 -45.1412 -45.1412 -23.4139 -23.4139 -23.4139 -23.4139 -22.6860 -22.6860 -22.6748 -22.6748 -21.3401 -21.3401 -21.3401 -21.3401 -21.2821 -21.2821 -21.2821 -21.2821 -20.6389 -20.6389 -20.6233 -20.6233 -20.5293 -20.5293 -20.5164 -20.5164 -4.8653 -4.8653 -4.8552 -4.8552 -4.4277 -4.4277 -4.2978 -4.2978 -3.7599 -3.7599 -3.7132 -3.7132 -3.0776 -3.0776 -3.0283 -3.0283 3.6702 3.6702 3.8083 3.8083 4.4373 4.4373 4.6957 4.6957 6.2071 6.2071 6.2072 6.2072 6.3045 6.3045 6.3045 6.3045 6.9305 6.9305 7.1876 7.1876 7.2831 7.2831 7.2959 7.2959 7.3897 7.3897 7.4506 7.4506 8.2800 8.2800 8.4058 8.4058 8.4921 8.4921 8.5617 8.5617 8.6175 8.6175 9.0089 9.0089 9.5034 9.5034 9.5125 9.5125 9.5181 9.5181 9.5348 9.5348 9.5349 9.5349 9.5352 9.5352 9.8485 9.8486 9.8487 9.8487 10.0149 10.0149 10.2770 10.2770 10.8264 10.8264 10.8879 10.8879 12.5703 12.5703 12.5965 12.5965 12.7708 12.7713 12.7986 12.7991 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 0.9999 0.9999 0.9998 0.9998 0.9998 0.9998 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9821 PWs) bands (ev): -45.8804 -45.8804 -45.8803 -45.8803 -45.1387 -45.1387 -45.1377 -45.1377 -23.4263 -23.4263 -23.4256 -23.4256 -22.6977 -22.6977 -22.6863 -22.6863 -21.3467 -21.3467 -21.3454 -21.3454 -21.3078 -21.3078 -21.3074 -21.3074 -20.6438 -20.6438 -20.6280 -20.6280 -20.5575 -20.5575 -20.5438 -20.5438 -4.6689 -4.6689 -4.6496 -4.6496 -4.2524 -4.2524 -4.1089 -4.1089 -3.7328 -3.7328 -3.6422 -3.6422 -3.0222 -3.0222 -2.9611 -2.9611 3.8758 3.8758 4.1795 4.1795 4.4421 4.4421 5.0251 5.0251 5.5462 5.5462 5.7365 5.7365 6.3565 6.3565 6.3579 6.3579 6.7263 6.7263 6.8800 6.8800 7.1086 7.1086 7.4242 7.4242 7.5357 7.5357 7.6213 7.6213 7.7928 7.7928 7.8728 7.8728 8.0389 8.0389 8.1084 8.1084 8.1321 8.1321 8.2295 8.2295 8.6368 8.6368 8.6502 8.6502 8.8021 8.8021 9.4201 9.4201 9.5945 9.5945 9.7311 9.7311 10.1520 10.1520 10.4165 10.4165 10.5723 10.5723 10.5760 10.5760 10.9103 10.9103 10.9189 10.9189 12.4864 12.4864 12.5119 12.5119 12.6616 12.6616 12.7633 12.7633 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 0.9805 0.9805 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0455 ( 9799 PWs) bands (ev): -45.8803 -45.8803 -45.8803 -45.8803 -45.1386 -45.1386 -45.1376 -45.1376 -23.4263 -23.4263 -23.4256 -23.4256 -22.6977 -22.6977 -22.6863 -22.6863 -21.3467 -21.3467 -21.3453 -21.3453 -21.3078 -21.3078 -21.3074 -21.3074 -20.6438 -20.6438 -20.6280 -20.6280 -20.5575 -20.5575 -20.5438 -20.5438 -4.6646 -4.6646 -4.6546 -4.6545 -4.2461 -4.2461 -4.1185 -4.1184 -3.7087 -3.7085 -3.6637 -3.6635 -3.0168 -3.0167 -2.9654 -2.9654 3.9220 3.9227 4.0551 4.0564 4.6133 4.6156 4.8868 4.8892 5.6172 5.6194 5.7055 5.7070 6.3569 6.3570 6.3576 6.3577 6.7265 6.7266 6.8808 6.8810 7.1870 7.1876 7.3798 7.3811 7.4530 7.4543 7.6061 7.6065 7.8168 7.8497 7.8571 7.8774 8.0245 8.0251 8.1066 8.1182 8.1437 8.1478 8.2378 8.2411 8.6381 8.6387 8.6437 8.6448 8.9267 8.9358 9.2100 9.2150 9.6743 9.6769 9.7214 9.7227 10.2286 10.2315 10.3602 10.3646 10.5729 10.5738 10.5750 10.5756 10.9095 10.9121 10.9159 10.9191 12.4877 12.4886 12.5065 12.5082 12.6778 12.6832 12.7446 12.7504 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 0.1248 0.1054 0.0044 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9812 PWs) bands (ev): -45.8716 -45.8716 -45.8715 -45.8715 -45.1299 -45.1299 -45.1287 -45.1287 -23.4568 -23.4568 -23.4558 -23.4558 -22.7274 -22.7274 -22.7154 -22.7154 -21.4029 -21.4029 -21.4015 -21.4015 -21.3242 -21.3242 -21.3241 -21.3241 -20.6775 -20.6775 -20.6608 -20.6608 -20.6000 -20.6000 -20.5855 -20.5855 -4.1492 -4.1492 -4.1329 -4.1329 -3.7984 -3.7984 -3.6508 -3.6508 -3.5929 -3.5929 -3.4840 -3.4840 -2.8606 -2.8606 -2.7983 -2.7983 4.4158 4.4158 4.6346 4.6346 4.6745 4.6745 5.0414 5.0414 5.2506 5.2506 5.4908 5.4908 5.8006 5.8006 5.8680 5.8680 5.9819 5.9819 6.1354 6.1354 6.4423 6.4423 6.4464 6.4464 6.5298 6.5298 6.6498 6.6498 7.4587 7.4587 7.5831 7.5831 7.7820 7.7820 7.8976 7.8976 7.9436 7.9436 8.0356 8.0356 8.1421 8.1421 8.1829 8.1829 8.6414 8.6414 8.9113 8.9113 9.1332 9.1332 9.3048 9.3048 9.6047 9.6047 9.6364 9.6364 11.0446 11.0446 11.0798 11.0798 11.1343 11.1343 11.2553 11.2553 12.2389 12.2389 12.4045 12.4045 12.4315 12.4315 12.5377 12.5377 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 0.9594 0.9594 0.6983 0.6983 0.0000 0.0000 0.0000 0.0000 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 0.0455 ( 9824 PWs) bands (ev): -45.8716 -45.8716 -45.8716 -45.8716 -45.1299 -45.1299 -45.1288 -45.1288 -23.4568 -23.4568 -23.4558 -23.4558 -22.7274 -22.7274 -22.7154 -22.7154 -21.4029 -21.4029 -21.4015 -21.4015 -21.3242 -21.3242 -21.3241 -21.3241 -20.6775 -20.6775 -20.6608 -20.6608 -20.6000 -20.6000 -20.5855 -20.5855 -4.1457 -4.1456 -4.1371 -4.1370 -3.7898 -3.7896 -3.6818 -3.6813 -3.5544 -3.5536 -3.5008 -3.5003 -2.8597 -2.8596 -2.7990 -2.7990 4.4397 4.4427 4.5308 4.5370 4.7970 4.8079 4.9469 4.9567 5.3210 5.3259 5.4514 5.4542 5.8022 5.8047 5.8488 5.8530 6.0140 6.0170 6.1103 6.1107 6.4429 6.4439 6.4449 6.4457 6.5564 6.5633 6.6246 6.6308 7.4588 7.4588 7.5835 7.5837 7.7967 7.8041 7.8874 7.9050 7.9102 7.9222 8.0403 8.0468 8.1412 8.1466 8.1654 8.1683 8.7037 8.7163 8.8332 8.8457 9.1652 9.1693 9.2849 9.2874 9.6111 9.6123 9.6317 9.6326 11.0596 11.0613 11.0759 11.0766 11.1536 11.1557 11.2151 11.2185 12.2934 12.2992 12.4030 12.4118 12.4225 12.4250 12.4305 12.4521 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 0.9368 0.9313 0.7654 0.7535 0.0000 0.0000 0.0000 0.0000 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 ( 9850 PWs) bands (ev): -45.8630 -45.8630 -45.8628 -45.8628 -45.1213 -45.1213 -45.1199 -45.1199 -23.4889 -23.4889 -23.4882 -23.4882 -22.7592 -22.7592 -22.7463 -22.7463 -21.4732 -21.4732 -21.4724 -21.4724 -21.3222 -21.3222 -21.3221 -21.3221 -20.7398 -20.7398 -20.7215 -20.7215 -20.6093 -20.6093 -20.5949 -20.5949 -3.6850 -3.6850 -3.6800 -3.6800 -3.3222 -3.3222 -3.2827 -3.2827 -3.1793 -3.1793 -3.0695 -3.0695 -2.6846 -2.6846 -2.6096 -2.6096 4.0383 4.0383 4.0560 4.0560 4.4746 4.4746 4.5818 4.5818 4.8090 4.8090 4.9083 4.9083 5.4538 5.4538 5.6269 5.6269 5.7314 5.7314 5.9166 5.9166 5.9918 5.9918 6.1352 6.1352 6.2793 6.2793 6.2832 6.2832 6.9880 6.9880 7.1115 7.1115 7.1586 7.1586 7.2899 7.2899 8.1459 8.1459 8.1835 8.1835 8.2591 8.2591 8.3620 8.3620 8.4828 8.4828 8.6262 8.6262 8.7260 8.7260 8.9497 8.9497 9.2912 9.2912 9.3129 9.3129 11.2543 11.2543 11.2549 11.2549 11.6096 11.6096 11.6774 11.6774 12.2231 12.2231 12.2511 12.2511 12.5224 12.5224 12.6880 12.6880 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 0.0455 ( 9838 PWs) bands (ev): -45.8629 -45.8629 -45.8628 -45.8628 -45.1212 -45.1212 -45.1199 -45.1199 -23.4889 -23.4889 -23.4882 -23.4882 -22.7592 -22.7592 -22.7463 -22.7463 -21.4732 -21.4732 -21.4724 -21.4724 -21.3222 -21.3222 -21.3221 -21.3221 -20.7398 -20.7398 -20.7215 -20.7215 -20.6093 -20.6093 -20.5949 -20.5949 -3.6842 -3.6841 -3.6810 -3.6809 -3.3176 -3.3171 -3.2903 -3.2897 -3.1756 -3.1754 -3.0710 -3.0708 -2.6844 -2.6844 -2.6098 -2.6098 4.0406 4.0407 4.0534 4.0535 4.4777 4.4777 4.5728 4.5734 4.8347 4.8381 4.8840 4.8870 5.4647 5.4675 5.5804 5.5893 5.7763 5.8026 5.8790 5.9145 5.9696 5.9848 6.1428 6.1429 6.2792 6.2798 6.2829 6.2834 6.9880 6.9880 7.1114 7.1142 7.1517 7.1545 7.2934 7.2935 8.1511 8.1568 8.1723 8.1771 8.2723 8.2794 8.3455 8.3499 8.4804 8.4860 8.5950 8.5983 8.7665 8.7679 8.9347 8.9357 9.2954 9.2957 9.3096 9.3098 11.2543 11.2543 11.2549 11.2549 11.6243 11.6260 11.6586 11.6604 12.2240 12.2241 12.2502 12.2503 12.5566 12.5617 12.6382 12.6440 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): -45.8593 -45.8593 -45.8591 -45.8591 -45.1176 -45.1176 -45.1162 -45.1162 -23.5025 -23.5025 -23.5024 -23.5024 -22.7729 -22.7729 -22.7597 -22.7597 -21.5016 -21.5016 -21.5016 -21.5016 -21.3205 -21.3205 -21.3205 -21.3205 -20.7677 -20.7677 -20.7488 -20.7488 -20.6098 -20.6098 -20.5954 -20.5954 -3.5876 -3.5876 -3.5872 -3.5872 -3.0257 -3.0257 -3.0033 -3.0033 -2.9462 -2.9462 -2.8336 -2.8336 -2.6071 -2.6071 -2.5253 -2.5253 3.4588 3.4588 3.4647 3.4647 4.2111 4.2111 4.3126 4.3126 4.9316 4.9316 4.9690 4.9690 5.2936 5.2936 5.3430 5.3430 5.6134 5.6134 5.7377 5.7377 5.8784 5.8784 6.0774 6.0774 6.1665 6.1665 6.1694 6.1694 6.8172 6.8172 6.9444 6.9444 7.0802 7.0802 7.2411 7.2411 8.1937 8.1937 8.2486 8.2486 8.2895 8.2895 8.3573 8.3573 8.5785 8.5785 8.5891 8.5891 8.7494 8.7494 8.8291 8.8291 9.4415 9.4415 9.4491 9.4491 11.3360 11.3360 11.3360 11.3360 12.0155 12.0155 12.0221 12.0221 12.2235 12.2235 12.2678 12.2678 12.6545 12.6545 12.7072 12.7072 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 0.0455 ( 9848 PWs) bands (ev): -45.8593 -45.8593 -45.8592 -45.8592 -45.1177 -45.1177 -45.1162 -45.1162 -23.5025 -23.5025 -23.5025 -23.5025 -22.7729 -22.7729 -22.7597 -22.7597 -21.5016 -21.5016 -21.5016 -21.5016 -21.3205 -21.3205 -21.3205 -21.3205 -20.7677 -20.7677 -20.7488 -20.7488 -20.6098 -20.6098 -20.5954 -20.5954 -3.5875 -3.5875 -3.5873 -3.5873 -3.0243 -3.0240 -3.0061 -3.0057 -2.9450 -2.9448 -2.8340 -2.8339 -2.6070 -2.6069 -2.5254 -2.5254 3.4596 3.4598 3.4637 3.4639 4.2115 4.2116 4.3118 4.3118 4.9247 4.9253 4.9809 4.9825 5.2806 5.2874 5.3326 5.3383 5.6413 5.6417 5.7214 5.7222 5.8836 5.8843 6.0689 6.0702 6.1658 6.1669 6.1691 6.1701 6.8173 6.8173 6.9441 6.9444 7.0885 7.0889 7.2326 7.2331 8.2082 8.2130 8.2555 8.2651 8.2823 8.2838 8.3219 8.3286 8.5819 8.5844 8.5981 8.6003 8.7484 8.7484 8.8267 8.8267 9.4415 9.4415 9.4491 9.4491 11.3360 11.3360 11.3360 11.3360 12.0167 12.0172 12.0204 12.0209 12.2235 12.2236 12.2677 12.2677 12.6546 12.6546 12.7072 12.7072 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 = 0.1250 0.2165-0.0000 ( 9809 PWs) bands (ev): -45.8742 -45.8742 -45.8741 -45.8741 -45.1325 -45.1325 -45.1313 -45.1313 -23.4476 -23.4476 -23.4466 -23.4466 -22.7208 -22.7160 -22.7087 -22.7044 -21.3800 -21.3800 -21.3784 -21.3784 -21.3266 -21.3266 -21.3263 -21.3263 -20.6613 -20.6606 -20.6450 -20.6444 -20.5986 -20.5912 -20.5838 -20.5770 -4.3039 -4.3033 -4.2858 -4.2855 -3.9363 -3.9299 -3.7896 -3.7841 -3.6414 -3.6414 -3.5458 -3.5443 -2.9089 -2.9086 -2.8486 -2.8480 4.3230 4.3269 4.5972 4.6003 4.6439 4.6478 5.0363 5.0377 5.3599 5.3612 5.4335 5.4440 6.0793 6.0801 6.1587 6.1616 6.1964 6.1992 6.2357 6.2382 6.7918 6.8034 6.9328 6.9473 6.9848 6.9928 6.9969 7.0410 7.3080 7.3608 7.4251 7.4459 7.4511 7.4792 7.5076 7.5415 7.6617 7.7045 7.8165 7.8582 8.2285 8.2770 8.3326 8.3354 8.8834 8.9896 9.1644 9.2369 9.6485 9.6535 9.7998 9.8273 9.8356 9.8371 9.8719 9.8839 10.5900 10.5917 10.6395 10.6436 11.1696 11.1721 11.3110 11.3121 12.3377 12.3753 12.3903 12.4020 12.4282 12.4789 12.4857 12.5027 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 0.4873 0.3972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0455 ( 9813 PWs) bands (ev): -45.8741 -45.8741 -45.8741 -45.8741 -45.1325 -45.1325 -45.1314 -45.1313 -23.4476 -23.4476 -23.4466 -23.4466 -22.7208 -22.7160 -22.7087 -22.7044 -21.3800 -21.3800 -21.3784 -21.3784 -21.3266 -21.3266 -21.3263 -21.3263 -20.6613 -20.6606 -20.6450 -20.6444 -20.5986 -20.5912 -20.5838 -20.5770 -4.2999 -4.2994 -4.2905 -4.2900 -3.9284 -3.9218 -3.8081 -3.8033 -3.6118 -3.6110 -3.5648 -3.5632 -2.9072 -2.9068 -2.8500 -2.8494 4.3571 4.3606 4.4653 4.4708 4.8001 4.8057 4.9644 4.9678 5.3697 5.3714 5.4320 5.4427 6.0782 6.0799 6.1579 6.1631 6.1954 6.1999 6.2352 6.2378 6.8234 6.8352 6.9273 6.9342 6.9800 6.9824 6.9923 7.0142 7.3193 7.3616 7.3801 7.4520 7.4836 7.4928 7.5024 7.5325 7.6622 7.7048 7.8165 7.8581 8.2351 8.2711 8.3162 8.3357 8.9537 9.0461 9.0913 9.1680 9.6815 9.6930 9.7694 9.7864 9.8437 9.8586 9.8740 9.8821 10.5996 10.6027 10.6258 10.6300 11.2042 11.2082 11.2756 11.2790 12.3437 12.3750 12.3942 12.4119 12.4287 12.4532 12.4821 12.4902 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 0.0776 0.0347 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 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 9787 PWs) bands (ev): -45.8653 -45.8653 -45.8653 -45.8653 -45.1236 -45.1236 -45.1223 -45.1223 -23.4788 -23.4788 -23.4778 -23.4778 -22.7549 -22.7431 -22.7418 -22.7311 -21.4462 -21.4462 -21.4449 -21.4449 -21.3309 -21.3309 -21.3307 -21.3307 -20.7184 -20.7056 -20.7002 -20.6885 -20.6194 -20.6160 -20.6046 -20.6014 -3.7514 -3.7493 -3.7396 -3.7381 -3.5168 -3.5111 -3.4689 -3.4679 -3.3449 -3.3316 -3.2399 -3.2230 -2.7358 -2.7350 -2.6659 -2.6646 4.5017 4.5063 4.6205 4.6231 4.7727 4.7917 4.9062 4.9082 4.9858 4.9876 5.1334 5.1386 5.3763 5.3822 5.5550 5.5711 5.8819 5.9216 5.9317 5.9896 6.0780 6.0857 6.1071 6.1708 6.3097 6.3183 6.3590 6.3658 6.8683 6.9345 6.9945 7.0640 7.0918 7.0981 7.1284 7.1427 7.6566 7.6994 7.7468 7.7664 7.8260 7.8733 7.9128 7.9691 8.6594 8.7016 8.7300 8.7818 9.3134 9.3826 9.3865 9.4616 9.6633 9.6709 9.7209 9.7245 10.7198 10.7237 10.8005 10.8022 11.6225 11.6247 11.6961 11.6974 12.1610 12.1867 12.2813 12.3178 12.4703 12.4764 12.5866 12.5916 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 0.2422 0.1549 0.0046 0.0036 0.0000 0.0000 0.0000 0.0000 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 0.0455 ( 9795 PWs) bands (ev): -45.8653 -45.8653 -45.8653 -45.8653 -45.1237 -45.1237 -45.1224 -45.1224 -23.4788 -23.4788 -23.4778 -23.4778 -22.7549 -22.7431 -22.7418 -22.7311 -21.4462 -21.4462 -21.4449 -21.4449 -21.3309 -21.3309 -21.3307 -21.3307 -20.7184 -20.7056 -20.7002 -20.6885 -20.6194 -20.6160 -20.6046 -20.6014 -3.7489 -3.7472 -3.7423 -3.7407 -3.5101 -3.5043 -3.4774 -3.4766 -3.3411 -3.3286 -3.2413 -3.2241 -2.7357 -2.7349 -2.6660 -2.6647 4.5198 4.5236 4.5783 4.5854 4.8172 4.8341 4.9007 4.9034 5.0011 5.0049 5.0733 5.0814 5.4368 5.4407 5.5213 5.5309 5.8908 5.9291 5.9429 5.9696 6.0745 6.0879 6.1243 6.1593 6.3041 6.3065 6.3671 6.3687 6.8717 6.9448 6.9917 7.0397 7.0921 7.1129 7.1306 7.1412 7.6664 7.7115 7.7212 7.7466 7.8538 7.8908 7.8991 7.9613 8.6657 8.6935 8.7335 8.7776 9.3155 9.3808 9.3911 9.4602 9.6730 9.6808 9.7089 9.7135 10.7383 10.7426 10.7817 10.7834 11.6392 11.6413 11.6763 11.6775 12.1950 12.2219 12.2565 12.2900 12.4763 12.4790 12.5088 12.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1360 0.0810 0.0111 0.0079 0.0000 0.0000 0.0000 0.0000 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 ( 9834 PWs) bands (ev): -45.8592 -45.8592 -45.8592 -45.8592 -45.1176 -45.1176 -45.1162 -45.1162 -23.5016 -23.5016 -23.5008 -23.5008 -22.7800 -22.7661 -22.7632 -22.7508 -21.4939 -21.4939 -21.4928 -21.4927 -21.3312 -21.3312 -21.3308 -21.3308 -20.7690 -20.7492 -20.7450 -20.7273 -20.6232 -20.6223 -20.6085 -20.6077 -3.5141 -3.5132 -3.5116 -3.5108 -3.1105 -3.1078 -3.0981 -3.0973 -2.9768 -2.9496 -2.8562 -2.8282 -2.6013 -2.6002 -2.5200 -2.5186 3.8072 3.8074 3.8146 3.8153 4.4541 4.4723 4.5612 4.5785 4.8315 4.8369 4.8738 4.8790 5.1780 5.2645 5.2663 5.3546 5.7460 5.7551 5.8441 5.8496 5.9075 5.9168 6.0094 6.0358 6.1084 6.1180 6.2704 6.2807 6.7690 6.8416 6.8708 6.9591 6.9679 6.9871 7.0077 7.0318 7.2590 7.2736 7.2943 7.2949 7.7346 7.7857 7.8362 7.8903 8.3611 8.3782 8.3971 8.4232 9.3911 9.4417 9.5557 9.6052 9.6115 9.6561 9.6652 9.7306 11.1970 11.1982 11.2154 11.2161 11.8075 11.8078 11.8222 11.8241 12.1899 12.2280 12.2427 12.2780 12.6518 12.7001 12.7352 12.7856 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 0.9988 0.9581 0.9349 0.3525 0.2171 0.0023 0.0000 0.0000 0.0000 0.0000 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 0.0455 ( 9830 PWs) bands (ev): -45.8592 -45.8592 -45.8592 -45.8592 -45.1176 -45.1176 -45.1162 -45.1162 -23.5016 -23.5016 -23.5008 -23.5008 -22.7800 -22.7661 -22.7632 -22.7508 -21.4939 -21.4939 -21.4928 -21.4927 -21.3312 -21.3312 -21.3308 -21.3308 -20.7690 -20.7492 -20.7450 -20.7273 -20.6232 -20.6223 -20.6085 -20.6077 -3.5139 -3.5134 -3.5114 -3.5110 -3.1089 -3.1063 -3.0998 -3.0992 -2.9764 -2.9494 -2.8564 -2.8284 -2.6012 -2.6001 -2.5200 -2.5187 3.8085 3.8089 3.8132 3.8139 4.4553 4.4739 4.5586 4.5751 4.8423 4.8450 4.8682 4.8707 5.1797 5.2553 5.2708 5.3503 5.7616 5.7681 5.8336 5.8379 5.9097 5.9190 5.9951 6.0289 6.1208 6.1274 6.2686 6.2774 6.7698 6.8438 6.8723 6.9464 6.9661 6.9942 7.0091 7.0270 7.2464 7.2551 7.3046 7.3262 7.7345 7.7852 7.8344 7.8879 8.3675 8.3823 8.3906 8.4168 9.4027 9.4581 9.5309 9.5670 9.6338 9.6574 9.6885 9.7207 11.2014 11.2026 11.2109 11.2119 11.8102 11.8109 11.8186 11.8208 12.1934 12.2319 12.2400 12.2752 12.6578 12.6890 12.7409 12.7739 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 0.9998 0.9974 0.7361 0.3300 0.0479 0.0047 0.0000 0.0000 0.0000 0.0000 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 ( 9851 PWs) bands (ev): -45.8593 -45.8593 -45.8593 -45.8593 -45.1177 -45.1177 -45.1163 -45.1162 -23.5005 -23.5005 -23.4994 -23.4994 -22.7823 -22.7682 -22.7584 -22.7464 -21.4847 -21.4847 -21.4830 -21.4830 -21.3430 -21.3430 -21.3424 -21.3424 -20.7627 -20.7425 -20.7235 -20.7067 -20.6421 -20.6356 -20.6268 -20.6208 -3.3629 -3.3608 -3.3495 -3.3474 -3.2839 -3.2809 -3.2739 -3.2688 -2.9949 -2.9542 -2.8708 -2.8309 -2.5951 -2.5936 -2.5144 -2.5124 4.3571 4.3602 4.3719 4.3759 4.6367 4.6379 4.7329 4.7333 4.8546 4.8759 5.0017 5.0300 5.0858 5.2023 5.2118 5.3205 5.7687 5.7960 5.8674 5.8708 5.9236 5.9506 6.0388 6.0455 6.0847 6.0989 6.1616 6.1675 6.2593 6.2593 6.4409 6.4489 6.8233 6.8239 6.8534 6.9028 6.9652 6.9884 7.0248 7.0359 7.2054 7.2058 7.3256 7.3338 8.3586 8.4085 8.4318 8.4863 9.5362 9.6081 9.6499 9.7200 10.3135 10.3182 10.3337 10.3441 10.6595 10.6680 10.7249 10.7303 11.7506 11.7507 11.7508 11.7512 12.0726 12.0907 12.1860 12.2081 12.5254 12.5570 12.5885 12.5924 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 0.9997 0.9485 0.4617 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0455 ( 9816 PWs) bands (ev): -45.8592 -45.8592 -45.8591 -45.8591 -45.1176 -45.1175 -45.1161 -45.1161 -23.5005 -23.5005 -23.4994 -23.4994 -22.7823 -22.7681 -22.7584 -22.7464 -21.4847 -21.4847 -21.4830 -21.4830 -21.3430 -21.3430 -21.3424 -21.3424 -20.7627 -20.7425 -20.7235 -20.7067 -20.6421 -20.6356 -20.6268 -20.6208 -3.3625 -3.3611 -3.3490 -3.3480 -3.2832 -3.2813 -3.2738 -3.2692 -2.9949 -2.9542 -2.8708 -2.8309 -2.5951 -2.5936 -2.5144 -2.5124 4.3599 4.3628 4.3688 4.3722 4.6530 4.6547 4.7027 4.7067 4.8770 4.8987 4.9909 5.0137 5.0918 5.2015 5.2153 5.3183 5.7686 5.8031 5.8380 5.8730 5.9337 5.9914 6.0223 6.0494 6.0840 6.0977 6.1354 6.1469 6.2778 6.2857 6.4335 6.4393 6.8271 6.8366 6.8627 6.8974 6.9619 6.9725 7.0126 7.0182 7.2439 7.2475 7.3016 7.3091 8.3599 8.4092 8.4307 8.4856 9.5367 9.6076 9.6507 9.7190 10.3183 10.3233 10.3308 10.3385 10.6687 10.6773 10.7143 10.7199 11.7505 11.7506 11.7509 11.7511 12.0933 12.1138 12.1645 12.1851 12.5134 12.5422 12.5894 12.6002 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 0.9997 0.9505 0.4461 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9861 PWs) bands (ev): -45.8567 -45.8567 -45.8567 -45.8567 -45.1151 -45.1151 -45.1137 -45.1137 -23.5094 -23.5094 -23.5083 -23.5083 -22.7935 -22.7790 -22.7646 -22.7526 -21.5003 -21.5003 -21.4983 -21.4983 -21.3484 -21.3484 -21.3477 -21.3477 -20.7821 -20.7610 -20.7285 -20.7120 -20.6554 -20.6413 -20.6395 -20.6266 -3.2851 -3.2849 -3.2787 -3.2786 -3.0854 -3.0851 -3.0812 -3.0806 -2.8324 -2.7785 -2.7027 -2.6522 -2.5316 -2.5299 -2.4456 -2.4438 4.2279 4.2292 4.2389 4.2418 4.7231 4.7274 4.7317 4.7433 4.7829 4.8758 4.9009 4.9408 5.0024 5.0095 5.0531 5.1102 5.4394 5.4468 5.4488 5.4645 5.9103 5.9263 5.9487 5.9545 6.1669 6.1681 6.1958 6.2017 6.2615 6.2616 6.4386 6.4456 6.4574 6.4575 6.6457 6.6469 6.7549 6.7898 6.9316 7.0065 7.0155 7.0457 7.1100 7.1802 8.0943 8.0985 8.1765 8.1866 9.8773 9.9500 10.0068 10.0781 10.3676 10.3685 10.3778 10.3938 11.1903 11.1972 11.2165 11.2179 11.3153 11.3222 11.3271 11.3302 11.6330 11.6398 11.7219 11.7277 12.8627 12.8900 12.9827 12.9853 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 0.0455 ( 9870 PWs) bands (ev): -45.8568 -45.8568 -45.8567 -45.8567 -45.1152 -45.1152 -45.1137 -45.1137 -23.5094 -23.5094 -23.5083 -23.5083 -22.7935 -22.7790 -22.7646 -22.7526 -21.5003 -21.5003 -21.4983 -21.4983 -21.3484 -21.3484 -21.3477 -21.3477 -20.7821 -20.7610 -20.7285 -20.7120 -20.6554 -20.6413 -20.6395 -20.6266 -3.2850 -3.2850 -3.2786 -3.2786 -3.0854 -3.0851 -3.0812 -3.0807 -2.8324 -2.7785 -2.7027 -2.6522 -2.5316 -2.5299 -2.4456 -2.4438 4.2305 4.2320 4.2363 4.2388 4.7268 4.7283 4.7340 4.7385 4.7810 4.8755 4.9007 4.9410 5.0037 5.0098 5.0525 5.1086 5.4377 5.4471 5.4532 5.4654 5.9059 5.9250 5.9440 5.9535 6.1703 6.1721 6.2038 6.2247 6.2326 6.2459 6.4309 6.4359 6.5040 6.5042 6.5904 6.5926 6.8096 6.8470 6.8913 6.9530 7.0024 7.0605 7.1433 7.1759 8.0950 8.0989 8.1756 8.1860 9.8788 9.9487 10.0104 10.0744 10.3682 10.3720 10.3757 10.3909 11.1943 11.1964 11.2124 11.2204 11.3112 11.3168 11.3283 11.3384 11.6327 11.6395 11.7220 11.7277 12.8688 12.8964 12.9679 12.9714 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 9.6478 ev ! total energy = -639.49315466 Ry Harris-Foulkes estimate = -639.49315467 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.77156227 Ry hartree contribution = 174.07336361 Ry xc contribution = -126.49362924 Ry ewald contribution = -417.30052139 Ry smearing contrib. (-TS) = -0.00080537 Ry convergence has been achieved in 19 iterations Writing output data file NbSe2.save init_run : 11.24s CPU 5.97s WALL ( 1 calls) electrons : 377.14s CPU 241.21s WALL ( 1 calls) Called by init_run: wfcinit : 10.29s CPU 5.39s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 306.47s CPU 203.81s WALL ( 19 calls) sum_band : 64.97s CPU 34.30s WALL ( 19 calls) v_of_rho : 0.23s CPU 0.13s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.21s CPU 0.11s WALL ( 20 calls) newd : 4.89s CPU 2.65s WALL ( 20 calls) mix_rho : 0.30s CPU 0.16s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.31s WALL ( 780 calls) cegterg : 300.27s CPU 200.58s WALL ( 380 calls) Called by sum_band: sum_band:bec : 7.35s CPU 3.74s WALL ( 380 calls) addusdens : 1.26s CPU 0.80s WALL ( 19 calls) Called by *egterg: h_psi : 215.69s CPU 129.29s WALL ( 1745 calls) s_psi : 11.46s CPU 7.22s WALL ( 1745 calls) g_psi : 0.16s CPU 0.11s WALL ( 1345 calls) cdiaghg : 55.74s CPU 49.60s WALL ( 1725 calls) cegterg:over : 7.56s CPU 6.75s WALL ( 1345 calls) cegterg:upda : 7.69s CPU 5.23s WALL ( 1345 calls) cegterg:last : 1.80s CPU 1.81s WALL ( 383 calls) cdiaghg:chol : 2.50s CPU 2.25s WALL ( 1725 calls) cdiaghg:inve : 1.57s CPU 1.56s WALL ( 1725 calls) cdiaghg:para : 3.63s CPU 3.36s WALL ( 3450 calls) Called by h_psi: h_psi:vloc : 189.86s CPU 113.45s WALL ( 1745 calls) h_psi:vnl : 25.45s CPU 15.63s WALL ( 1745 calls) add_vuspsi : 13.53s CPU 8.20s WALL ( 1745 calls) General routines calbec : 18.20s CPU 10.67s WALL ( 2125 calls) fft : 1.08s CPU 0.58s WALL ( 604 calls) ffts : 0.16s CPU 0.08s WALL ( 156 calls) fftw : 231.46s CPU 135.19s WALL ( 545076 calls) interpolate : 0.32s CPU 0.17s WALL ( 156 calls) Parallel routines fft_scatter : 141.76s CPU 82.72s WALL ( 545836 calls) PWSCF : 6m35.20s CPU 4m20.73s WALL This run was terminated on: 17:17:24 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=