Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:58:58 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 35 10 4402 2035 300 Max 59 36 11 4415 2052 306 Sum 2107 1285 361 158745 73551 10929 bravais-lattice index = 14 lattice parameter (alat) = 9.8133 a.u. unit-cell volume = 1635.9165 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 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)= 9.813347 celldm(2)= 1.000000 celldm(3)= 1.998845 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 1.998845 ) 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 0.500289 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9994223 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9994223 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9994223 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9994223 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9994223 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9994223 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9994223 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9994223 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9994223 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9994223 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9994223 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9994223 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1667630), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1667630), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1667630), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1667630), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1667630), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 158745 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 73551 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.89 Mb ( 544, 228) NL pseudopotentials 2.11 Mb ( 272, 508) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4404) G-vector shells 0.02 Mb ( 2052) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.57 Mb ( 544, 912) Each subspace H/S matrix 0.79 Mb ( 228, 228) Each matrix 3.53 Mb ( 508, 2, 228) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 189.98666, renormalised to 190.00000 Starting wfc are 356 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 4.3 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 20.9 secs total energy = -1423.91146987 Ry Harris-Foulkes estimate = -1429.51079882 Ry estimated scf accuracy < 7.16811443 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 4.2 total cpu time spent up to now is 43.1 secs total energy = -1421.24432740 Ry Harris-Foulkes estimate = -1433.43888685 Ry estimated scf accuracy < 35.46071881 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 4.0 total cpu time spent up to now is 62.5 secs total energy = -1427.54856771 Ry Harris-Foulkes estimate = -1428.36437934 Ry estimated scf accuracy < 2.99049143 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.2 total cpu time spent up to now is 75.3 secs total energy = -1427.81375243 Ry Harris-Foulkes estimate = -1427.89049836 Ry estimated scf accuracy < 0.29989921 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 7.0 total cpu time spent up to now is 100.1 secs total energy = -1427.83641584 Ry Harris-Foulkes estimate = -1427.86161632 Ry estimated scf accuracy < 0.07370483 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 3.1 total cpu time spent up to now is 113.6 secs total energy = -1427.84533660 Ry Harris-Foulkes estimate = -1427.84640858 Ry estimated scf accuracy < 0.00230774 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 6.4 total cpu time spent up to now is 144.1 secs total energy = -1427.84621905 Ry Harris-Foulkes estimate = -1427.84653188 Ry estimated scf accuracy < 0.00110506 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-07, avg # of iterations = 2.1 total cpu time spent up to now is 155.8 secs total energy = -1427.84619094 Ry Harris-Foulkes estimate = -1427.84631123 Ry estimated scf accuracy < 0.00031405 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 170.9 secs total energy = -1427.84625795 Ry Harris-Foulkes estimate = -1427.84627302 Ry estimated scf accuracy < 0.00004454 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 2.8 total cpu time spent up to now is 184.6 secs total energy = -1427.84626534 Ry Harris-Foulkes estimate = -1427.84626580 Ry estimated scf accuracy < 0.00000133 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-10, avg # of iterations = 4.3 total cpu time spent up to now is 200.8 secs total energy = -1427.84626575 Ry Harris-Foulkes estimate = -1427.84626580 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-11, avg # of iterations = 3.2 total cpu time spent up to now is 215.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9139 PWs) bands (ev): -38.5046 -38.5046 -38.4998 -38.4998 -38.4010 -38.4010 -38.4007 -38.4007 -37.8345 -37.8345 -37.8292 -37.8292 -37.6787 -37.6787 -37.6787 -37.6787 -37.6787 -37.6787 -37.6787 -37.6787 -16.2040 -16.2040 -16.1954 -16.1954 -16.0432 -16.0432 -15.9902 -15.9902 -15.6026 -15.6026 -15.5927 -15.5927 -15.5179 -15.5179 -15.5029 -15.5029 -15.2350 -15.2350 -15.2181 -15.2181 -14.2517 -14.2517 -14.1965 -14.1965 -14.0658 -14.0658 -14.0604 -14.0604 -14.0567 -14.0567 -14.0071 -14.0071 -13.7528 -13.7528 -13.7175 -13.7175 -13.6855 -13.6855 -13.6724 -13.6724 -13.5053 -13.5053 -13.4665 -13.4665 -13.3594 -13.3594 -13.3473 -13.3473 -13.3361 -13.3361 -13.3277 -13.3277 -13.2725 -13.2725 -13.1491 -13.1491 -12.8251 -12.8251 -12.8239 -12.8239 1.0051 1.0051 1.9173 1.9173 2.4353 2.4353 2.4471 2.4471 2.4760 2.4760 2.7004 2.7004 2.7833 2.7833 2.8548 2.8548 2.8967 2.8967 3.1203 3.1203 3.1829 3.1829 3.6805 3.6805 9.6838 9.6838 10.0048 10.0048 10.8593 10.8593 10.9180 10.9180 10.9225 10.9225 11.2409 11.2409 11.5470 11.5470 11.6246 11.6246 11.6537 11.6537 11.6794 11.6794 11.6932 11.6932 11.8241 11.8241 11.8382 11.8382 11.8612 11.8612 11.8890 11.8890 12.3221 12.3221 12.3488 12.3488 12.5752 12.5752 12.5795 12.5795 12.5919 12.5919 12.6906 12.6906 13.0602 13.0602 13.0657 13.0657 13.2536 13.2536 13.3197 13.3197 13.3308 13.3308 13.4653 13.4653 13.4903 13.4903 13.5187 13.5187 13.5372 13.5372 13.7124 13.7124 14.5671 14.5671 14.5963 14.5963 14.8304 14.8304 14.8513 14.8513 15.9838 15.9838 16.4045 16.4045 17.1631 17.1631 17.2369 17.2369 17.3515 17.3515 17.3610 17.3610 17.4484 17.4484 17.4994 17.4994 18.4152 18.4152 18.6027 18.6027 18.6388 18.6388 18.6622 18.6622 18.6641 18.6641 18.7479 18.7479 19.3623 19.3623 19.3653 19.3653 19.4332 19.4332 19.4707 19.4707 19.5873 19.5873 19.6423 19.6423 19.6554 19.6554 19.6630 19.6630 19.7257 19.7257 19.7356 19.7356 20.1088 20.1096 20.1096 20.1291 20.1291 20.3464 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1668 ( 9199 PWs) bands (ev): -38.5035 -38.5035 -38.5012 -38.5012 -38.4012 -38.4012 -38.4011 -38.4011 -37.8330 -37.8330 -37.8305 -37.8305 -37.6790 -37.6790 -37.6790 -37.6790 -37.6790 -37.6790 -37.6790 -37.6790 -16.2019 -16.2019 -16.1976 -16.1976 -16.0303 -16.0303 -16.0038 -16.0038 -15.6002 -15.6002 -15.5953 -15.5953 -15.5142 -15.5142 -15.5067 -15.5067 -15.2303 -15.2303 -15.2219 -15.2219 -14.2384 -14.2384 -14.2109 -14.2109 -14.0698 -14.0698 -14.0653 -14.0653 -14.0403 -14.0403 -14.0175 -14.0175 -13.7437 -13.7437 -13.7261 -13.7261 -13.6817 -13.6817 -13.6748 -13.6748 -13.4980 -13.4980 -13.4779 -13.4779 -13.3562 -13.3562 -13.3501 -13.3501 -13.3342 -13.3342 -13.3299 -13.3299 -13.2386 -13.2386 -13.1775 -13.1775 -12.8248 -12.8248 -12.8242 -12.8242 1.1477 1.1477 1.5369 1.5369 2.4858 2.4858 2.4913 2.4913 2.6056 2.6056 2.6258 2.6258 2.9232 2.9232 2.9840 2.9840 3.0069 3.0069 3.0834 3.0834 3.1364 3.1364 3.4573 3.4573 9.9960 9.9960 10.1807 10.1807 10.6749 10.6749 10.7555 10.7555 11.0590 11.0590 11.0689 11.0689 11.0721 11.0721 11.3212 11.3212 11.4344 11.4344 11.4707 11.4707 11.7583 11.7583 11.7866 11.7866 11.8311 11.8311 11.8612 11.8612 12.3226 12.3226 12.5394 12.5394 12.5527 12.5527 12.6862 12.6862 12.7353 12.7353 12.7560 12.7560 12.7611 12.7611 12.9457 12.9457 13.0483 13.0483 13.1131 13.1131 13.1626 13.1626 13.3289 13.3289 13.6999 13.6999 13.7142 13.7142 13.7304 13.7304 13.8275 13.8275 13.8402 13.8402 14.4543 14.4543 14.4724 14.4724 14.6512 14.6512 14.6684 14.6684 14.9494 14.9494 17.0680 17.0680 17.2120 17.2120 17.3328 17.3328 17.4118 17.4118 17.5604 17.5604 17.6042 17.6042 17.7056 17.7056 18.0130 18.0130 18.3328 18.3328 18.4062 18.4062 18.7923 18.7923 18.8449 18.8449 19.0915 19.0915 19.1416 19.1416 19.1660 19.1660 19.1901 19.1901 19.2181 19.2181 19.3819 19.3819 19.4450 19.4450 19.4456 19.4456 19.6034 19.6034 19.9016 19.9016 19.9179 19.9179 19.9562 19.9562 20.0811 20.0811 20.1085 20.1085 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 9167 PWs) bands (ev): -38.4958 -38.4958 -38.4919 -38.4919 -38.4096 -38.4096 -38.4095 -38.4095 -37.8169 -37.8169 -37.8129 -37.8129 -37.6898 -37.6898 -37.6895 -37.6895 -37.6855 -37.6855 -37.6853 -37.6853 -16.1880 -16.1880 -16.1801 -16.1801 -16.0526 -16.0526 -16.0099 -16.0099 -15.5900 -15.5900 -15.5729 -15.5729 -15.5198 -15.5198 -15.4990 -15.4990 -15.2644 -15.2644 -15.2484 -15.2484 -14.2302 -14.2302 -14.1885 -14.1885 -14.0750 -14.0750 -14.0656 -14.0656 -14.0292 -14.0292 -13.9890 -13.9890 -13.7855 -13.7855 -13.7433 -13.7433 -13.6670 -13.6670 -13.6429 -13.6429 -13.5319 -13.5319 -13.4875 -13.4875 -13.3044 -13.3044 -13.2984 -13.2984 -13.2851 -13.2851 -13.2780 -13.2780 -13.2616 -13.2616 -13.1817 -13.1817 -12.9122 -12.9122 -12.9070 -12.9070 1.2414 1.2414 2.0116 2.0116 2.3510 2.3510 2.5043 2.5043 2.5660 2.5660 2.6030 2.6030 2.6922 2.6922 2.8533 2.8533 2.9200 2.9200 3.0234 3.0234 3.1341 3.1341 3.5471 3.5471 9.9785 9.9785 10.3521 10.3521 10.6809 10.6809 10.8471 10.8471 11.0414 11.0414 11.0584 11.0584 11.2148 11.2148 11.3074 11.3074 11.4290 11.4290 11.6448 11.6448 11.6977 11.6977 11.7944 11.7944 11.9896 11.9896 12.0956 12.0956 12.2374 12.2374 12.3552 12.3552 12.4505 12.4505 12.6393 12.6393 12.6537 12.6537 12.7776 12.7776 12.9017 12.9017 12.9226 12.9226 13.0338 13.0338 13.1037 13.1037 13.1944 13.1944 13.2329 13.2329 13.4469 13.4469 13.5310 13.5310 13.5857 13.5857 13.6846 13.6846 14.1446 14.1446 14.2232 14.2232 14.2866 14.2866 14.7993 14.7993 14.8467 14.8467 15.6000 15.6000 16.1832 16.1832 16.3914 16.3914 16.4545 16.4545 16.9147 16.9147 16.9717 16.9717 17.1947 17.1947 17.8730 17.8730 18.2608 18.2608 18.5382 18.5382 18.5825 18.5825 18.6412 18.6412 18.7371 18.7371 19.1963 19.1963 19.2357 19.2357 19.4719 19.4719 19.5370 19.5370 19.5763 19.5763 19.6242 19.6242 19.7597 19.7597 19.8940 19.8940 19.9528 19.9528 20.1333 20.1333 20.2956 20.2956 20.4231 20.4231 20.5161 20.5161 20.5904 20.5904 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1668 ( 9176 PWs) bands (ev): -38.4948 -38.4948 -38.4928 -38.4928 -38.4097 -38.4097 -38.4096 -38.4096 -37.8159 -37.8159 -37.8137 -37.8137 -37.6899 -37.6899 -37.6897 -37.6897 -37.6856 -37.6856 -37.6854 -37.6854 -16.1860 -16.1860 -16.1821 -16.1821 -16.0422 -16.0422 -16.0208 -16.0208 -15.5891 -15.5891 -15.5729 -15.5729 -15.5194 -15.5194 -15.5006 -15.5006 -15.2601 -15.2601 -15.2520 -15.2520 -14.2195 -14.2195 -14.1985 -14.1985 -14.0760 -14.0760 -14.0685 -14.0685 -14.0196 -14.0196 -13.9987 -13.9987 -13.7753 -13.7753 -13.7544 -13.7544 -13.6654 -13.6654 -13.6410 -13.6410 -13.5306 -13.5306 -13.4936 -13.4936 -13.2981 -13.2981 -13.2932 -13.2932 -13.2784 -13.2784 -13.2678 -13.2678 -13.2587 -13.2587 -13.2076 -13.2076 -12.9120 -12.9120 -12.9069 -12.9069 1.3638 1.3638 1.6951 1.6951 2.4334 2.4334 2.5253 2.5253 2.5458 2.5458 2.6140 2.6140 2.8386 2.8386 2.9470 2.9470 2.9709 2.9709 3.0034 3.0034 3.1233 3.1233 3.3789 3.3789 10.2403 10.2403 10.3557 10.3557 10.4994 10.4994 10.8401 10.8401 10.8897 10.8897 11.0780 11.0780 11.2623 11.2623 11.3158 11.3158 11.5579 11.5579 11.6064 11.6064 11.6764 11.6764 11.6998 11.6998 11.8842 11.8842 11.9085 11.9085 12.2069 12.2069 12.3853 12.3853 12.4459 12.4459 12.6204 12.6204 12.6357 12.6357 12.6828 12.6828 12.9180 12.9180 12.9730 12.9730 13.0744 13.0744 13.2122 13.2122 13.3001 13.3001 13.3420 13.3420 13.6398 13.6398 13.6950 13.6950 13.7730 13.7730 13.8910 13.8910 14.0061 14.0061 14.2282 14.2282 14.3834 14.3834 14.4652 14.4652 14.6033 14.6033 14.9423 14.9423 16.5259 16.5259 16.6333 16.6333 16.6560 16.6560 16.9011 16.9011 17.0227 17.0227 17.0975 17.0975 17.9590 17.9590 18.1513 18.1513 18.2264 18.2264 18.4146 18.4146 18.8474 18.8474 18.9985 18.9985 19.0815 19.0815 19.1707 19.1707 19.3038 19.3038 19.4541 19.4541 19.6338 19.6338 19.6704 19.6704 19.8936 19.8936 20.0094 20.0094 20.0453 20.0453 20.1570 20.1570 20.3522 20.3522 20.4206 20.4206 20.4746 20.4746 20.5579 20.5579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2400 0.2400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 9192 PWs) bands (ev): -38.4755 -38.4755 -38.4729 -38.4729 -38.4300 -38.4300 -38.4291 -38.4291 -37.7736 -37.7736 -37.7711 -37.7711 -37.7247 -37.7247 -37.7232 -37.7232 -37.6952 -37.6952 -37.6944 -37.6944 -16.1512 -16.1512 -16.1451 -16.1451 -16.0773 -16.0773 -16.0538 -16.0538 -15.5786 -15.5786 -15.5424 -15.5424 -15.4812 -15.4812 -15.4386 -15.4386 -15.3536 -15.3536 -15.3336 -15.3336 -14.1871 -14.1871 -14.1601 -14.1601 -14.1193 -14.1193 -14.0791 -14.0791 -13.9727 -13.9727 -13.9490 -13.9490 -13.8424 -13.8424 -13.7984 -13.7984 -13.6567 -13.6567 -13.5823 -13.5823 -13.5152 -13.5152 -13.4472 -13.4472 -13.3602 -13.3602 -13.3110 -13.3110 -13.2086 -13.2086 -13.1931 -13.1931 -13.1751 -13.1751 -13.1472 -13.1472 -13.0803 -13.0803 -13.0569 -13.0569 1.8210 1.8210 2.1707 2.1707 2.3015 2.3015 2.4218 2.4218 2.5607 2.5607 2.5798 2.5798 2.6081 2.6081 2.6747 2.6747 2.8893 2.8893 2.9949 2.9949 3.0820 3.0820 3.2496 3.2496 10.0059 10.0059 10.5356 10.5356 10.8784 10.8784 10.9035 10.9035 11.0739 11.0739 11.3188 11.3188 11.3999 11.3999 11.4192 11.4192 11.5131 11.5131 11.5541 11.5541 11.7160 11.7160 11.9051 11.9051 11.9766 11.9766 12.0206 12.0206 12.1637 12.1637 12.2334 12.2334 12.2890 12.2890 12.3087 12.3087 12.3568 12.3568 12.7325 12.7325 12.8556 12.8556 12.9485 12.9485 12.9832 12.9832 13.0380 13.0380 13.1359 13.1359 13.2543 13.2543 13.4242 13.4242 13.5816 13.5816 13.8333 13.8333 13.9855 13.9855 14.1296 14.1296 14.5362 14.5362 14.7082 14.7082 14.7420 14.7420 14.7742 14.7742 15.2006 15.2006 15.3090 15.3090 15.5373 15.5373 16.1447 16.1447 16.2286 16.2286 16.8806 16.8806 17.1246 17.1246 17.3709 17.3709 17.7410 17.7410 18.2296 18.2296 18.5015 18.5015 18.9742 18.9742 19.0292 19.0292 19.2054 19.2054 19.4667 19.4667 19.5410 19.5410 19.5802 19.5802 19.8225 19.8225 19.9195 19.9195 20.5202 20.5202 20.5560 20.5560 20.6294 20.6294 20.7286 20.7286 20.7967 20.7967 20.9199 20.9199 20.9450 20.9450 20.9883 20.9883 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1668 ( 9196 PWs) bands (ev): -38.4748 -38.4748 -38.4735 -38.4735 -38.4298 -38.4298 -38.4293 -38.4293 -37.7730 -37.7730 -37.7717 -37.7717 -37.7243 -37.7243 -37.7236 -37.7236 -37.6950 -37.6950 -37.6947 -37.6947 -16.1496 -16.1496 -16.1466 -16.1466 -16.0715 -16.0715 -16.0597 -16.0597 -15.5749 -15.5749 -15.5464 -15.5464 -15.4801 -15.4801 -15.4401 -15.4401 -15.3507 -15.3507 -15.3359 -15.3359 -14.1802 -14.1802 -14.1662 -14.1662 -14.1102 -14.1102 -14.0872 -14.0872 -13.9724 -13.9724 -13.9546 -13.9546 -13.8324 -13.8324 -13.8099 -13.8099 -13.6460 -13.6460 -13.5916 -13.5916 -13.5135 -13.5135 -13.4464 -13.4464 -13.3478 -13.3478 -13.3214 -13.3214 -13.2079 -13.2079 -13.1916 -13.1916 -13.1694 -13.1694 -13.1548 -13.1548 -13.0811 -13.0811 -13.0568 -13.0568 1.8911 1.8911 2.0640 2.0640 2.3344 2.3344 2.3920 2.3920 2.4558 2.4558 2.5130 2.5130 2.7490 2.7490 2.7922 2.7922 2.9165 2.9165 3.0090 3.0090 3.0735 3.0735 3.1606 3.1606 10.1950 10.1950 10.6375 10.6375 10.7049 10.7049 10.9693 10.9693 11.0771 11.0771 11.1568 11.1568 11.1992 11.1992 11.2936 11.2936 11.5340 11.5340 11.5648 11.5648 11.7500 11.7500 11.8007 11.8007 11.8129 11.8129 12.0812 12.0812 12.1828 12.1828 12.2176 12.2176 12.3776 12.3776 12.3898 12.3898 12.6432 12.6432 12.6789 12.6789 12.7497 12.7497 12.9097 12.9097 12.9592 12.9592 13.1288 13.1288 13.2250 13.2250 13.4240 13.4240 13.7229 13.7229 13.7394 13.7394 13.8550 13.8550 13.9816 13.9816 14.0507 14.0507 14.3108 14.3108 14.4451 14.4451 14.5001 14.5001 14.7091 14.7091 14.8197 14.8197 15.8464 15.8464 15.9190 15.9190 16.2282 16.2282 16.3044 16.3044 16.6086 16.6086 16.6266 16.6266 17.5661 17.5661 17.9563 17.9563 18.2956 18.2956 18.5431 18.5431 18.8500 18.8500 18.9015 18.9015 19.3145 19.3145 19.4170 19.4170 19.4996 19.4996 19.6864 19.6864 19.8078 19.8078 19.8770 19.8770 20.4383 20.4383 20.4594 20.4594 20.6163 20.6163 20.6727 20.6727 20.7894 20.7894 20.8399 20.8399 20.8694 20.8694 20.9858 20.9858 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2771 0.2771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 9201 PWs) bands (ev): -38.4806 -38.4806 -38.4775 -38.4775 -38.4251 -38.4251 -38.4242 -38.4242 -37.7867 -37.7867 -37.7839 -37.7839 -37.7035 -37.7035 -37.7030 -37.7030 -37.7026 -37.7026 -37.7025 -37.7025 -16.1595 -16.1595 -16.1547 -16.1547 -16.0706 -16.0706 -16.0430 -16.0430 -15.5490 -15.5490 -15.5449 -15.5449 -15.4997 -15.4997 -15.4958 -15.4958 -15.3246 -15.3246 -15.3079 -15.3079 -14.2010 -14.2010 -14.1750 -14.1750 -14.0898 -14.0898 -14.0642 -14.0642 -13.9978 -13.9978 -13.9703 -13.9703 -13.8276 -13.8276 -13.7831 -13.7831 -13.6158 -13.6158 -13.6074 -13.6074 -13.5333 -13.5333 -13.5116 -13.5116 -13.3418 -13.3418 -13.2815 -13.2815 -13.2261 -13.2261 -13.2066 -13.2066 -13.1902 -13.1902 -13.1807 -13.1807 -13.0252 -13.0252 -13.0166 -13.0166 1.6491 1.6491 2.1237 2.1237 2.3369 2.3369 2.4885 2.4885 2.5559 2.5559 2.5800 2.5800 2.6029 2.6029 2.8500 2.8500 2.8588 2.8588 2.9934 2.9934 3.0014 3.0014 3.3302 3.3302 10.3065 10.3065 10.3421 10.3421 10.5593 10.5593 10.8327 10.8327 11.1806 11.1806 11.2531 11.2531 11.2742 11.2742 11.3472 11.3472 11.4352 11.4352 11.6377 11.6377 11.8451 11.8451 11.8677 11.8677 12.0739 12.0739 12.0782 12.0782 12.1195 12.1195 12.2452 12.2452 12.3156 12.3156 12.4423 12.4423 12.4723 12.4723 12.4911 12.4911 12.7305 12.7305 12.8090 12.8090 12.8830 12.8830 13.0574 13.0574 13.3147 13.3147 13.5087 13.5087 13.6858 13.6858 13.8285 13.8285 13.8582 13.8582 14.0626 14.0626 14.1248 14.1248 14.1438 14.1438 14.4043 14.4043 14.5943 14.5943 14.9907 14.9907 15.2716 15.2716 15.5464 15.5464 15.6506 15.6506 15.7735 15.7735 16.7889 16.7889 16.8774 16.8774 17.0593 17.0593 17.9220 17.9220 17.9705 17.9705 18.0917 18.0917 18.2631 18.2631 18.3607 18.3607 19.1493 19.1493 19.2126 19.2126 19.3354 19.3354 19.4736 19.4736 19.6364 19.6364 19.7804 19.7804 19.9072 19.9072 20.0304 20.0304 20.2652 20.2652 20.5610 20.5610 20.5791 20.5791 20.6324 20.6324 20.7877 20.7877 20.8823 20.8823 21.0026 21.0026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8268 0.8268 0.1195 0.1195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1668 ( 9181 PWs) bands (ev): -38.4798 -38.4798 -38.4782 -38.4782 -38.4248 -38.4248 -38.4245 -38.4245 -37.7859 -37.7859 -37.7845 -37.7845 -37.7032 -37.7032 -37.7029 -37.7029 -37.7026 -37.7026 -37.7026 -37.7026 -16.1583 -16.1583 -16.1558 -16.1558 -16.0639 -16.0639 -16.0501 -16.0501 -15.5465 -15.5465 -15.5443 -15.5443 -15.5005 -15.5005 -15.4984 -15.4984 -15.3201 -15.3201 -15.3118 -15.3118 -14.1936 -14.1936 -14.1806 -14.1806 -14.0836 -14.0836 -14.0706 -14.0706 -13.9935 -13.9935 -13.9792 -13.9792 -13.8171 -13.8171 -13.7950 -13.7950 -13.6105 -13.6105 -13.6061 -13.6061 -13.5314 -13.5314 -13.5194 -13.5194 -13.3233 -13.3233 -13.2928 -13.2928 -13.2205 -13.2205 -13.2098 -13.2098 -13.1912 -13.1912 -13.1852 -13.1852 -13.0231 -13.0231 -13.0188 -13.0188 1.7329 1.7329 1.9504 1.9504 2.3688 2.3688 2.4143 2.4143 2.5635 2.5635 2.5757 2.5757 2.8096 2.8096 2.8488 2.8488 2.8602 2.8602 2.9545 2.9545 3.0590 3.0590 3.2294 3.2294 10.3842 10.3842 10.5513 10.5513 10.6298 10.6298 10.6844 10.6844 10.9671 10.9671 11.0796 11.0796 11.3050 11.3050 11.3650 11.3650 11.5103 11.5103 11.5217 11.5217 11.8287 11.8287 11.8732 11.8732 11.9823 11.9823 12.0049 12.0049 12.0647 12.0647 12.2137 12.2137 12.2595 12.2595 12.4850 12.4850 12.5787 12.5787 12.7193 12.7193 12.7599 12.7599 12.9581 12.9581 13.0806 13.0806 13.2093 13.2093 13.4441 13.4441 13.4539 13.4539 13.5780 13.5780 13.6368 13.6368 13.9106 13.9106 13.9972 13.9972 14.1477 14.1477 14.2841 14.2841 14.3281 14.3281 14.4500 14.4500 14.5743 14.5743 14.8402 14.8402 16.0288 16.0288 16.0739 16.0739 16.1648 16.1648 16.5650 16.5650 16.6489 16.6489 16.7530 16.7530 17.9966 17.9966 18.0309 18.0309 18.1601 18.1601 18.2327 18.2327 18.6278 18.6278 19.0681 19.0681 19.1032 19.1032 19.1552 19.1552 19.5389 19.5389 19.8096 19.8096 19.8386 19.8386 19.8760 19.8760 20.0266 20.0266 20.2739 20.2739 20.4279 20.4279 20.5586 20.5586 20.7205 20.7205 20.7869 20.7869 20.8776 20.8776 20.9156 20.9156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0195 0.0195 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 9199 PWs) bands (ev): -38.4634 -38.4634 -38.4612 -38.4612 -38.4422 -38.4422 -38.4408 -38.4408 -37.7427 -37.7427 -37.7413 -37.7413 -37.7404 -37.7404 -37.7400 -37.7400 -37.7098 -37.7098 -37.7088 -37.7088 -16.1306 -16.1306 -16.1254 -16.1254 -16.0928 -16.0928 -16.0776 -16.0776 -15.5336 -15.5336 -15.5071 -15.5071 -15.4454 -15.4454 -15.4289 -15.4289 -15.4129 -15.4129 -15.4073 -15.4073 -14.1903 -14.1903 -14.1583 -14.1583 -14.0990 -14.0990 -14.0553 -14.0553 -13.9810 -13.9810 -13.9619 -13.9619 -13.8473 -13.8473 -13.8225 -13.8225 -13.6016 -13.6016 -13.5539 -13.5539 -13.4779 -13.4779 -13.4594 -13.4594 -13.4486 -13.4486 -13.4105 -13.4105 -13.1633 -13.1633 -13.1375 -13.1375 -13.1371 -13.1371 -13.1203 -13.1203 -13.1089 -13.1089 -13.1005 -13.1005 2.1337 2.1337 2.1493 2.1493 2.3523 2.3523 2.4039 2.4039 2.4950 2.4950 2.5557 2.5557 2.5880 2.5880 2.6205 2.6205 2.8893 2.8893 2.9549 2.9549 3.0709 3.0709 3.1043 3.1043 10.0639 10.0639 10.4290 10.4290 10.6019 10.6019 11.1187 11.1187 11.3078 11.3078 11.3282 11.3282 11.4518 11.4518 11.4622 11.4622 11.5552 11.5552 11.7060 11.7060 11.8050 11.8050 11.8145 11.8145 11.9526 11.9526 11.9771 11.9771 12.1103 12.1103 12.1614 12.1614 12.2197 12.2197 12.2609 12.2609 12.3307 12.3307 12.5206 12.5206 12.6017 12.6017 12.7145 12.7145 13.0644 13.0644 13.0835 13.0835 13.1697 13.1697 13.4873 13.4873 13.5484 13.5484 13.8705 13.8705 13.9982 13.9982 14.0354 14.0354 14.3746 14.3746 14.6784 14.6784 14.6950 14.6950 14.8174 14.8174 14.9088 14.9088 14.9905 14.9905 15.2110 15.2110 15.2887 15.2887 15.3716 15.3716 16.6623 16.6623 16.7604 16.7604 16.9552 16.9552 17.6385 17.6385 17.8371 17.8371 17.9192 17.9192 18.0006 18.0006 18.7278 18.7278 19.3303 19.3303 19.3879 19.3879 19.4709 19.4709 19.5769 19.5769 19.6305 19.6305 19.8470 19.8470 20.1023 20.1023 20.1557 20.1557 20.2545 20.2545 20.4710 20.4710 20.6596 20.6596 20.6612 20.6612 20.7642 20.7642 20.8714 20.8714 21.0625 21.0625 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8547 0.8547 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1668 ( 9185 PWs) bands (ev): -38.4628 -38.4628 -38.4616 -38.4616 -38.4419 -38.4419 -38.4411 -38.4411 -37.7418 -37.7418 -37.7409 -37.7409 -37.7406 -37.7406 -37.7405 -37.7405 -37.7097 -37.7097 -37.7091 -37.7091 -16.1293 -16.1293 -16.1266 -16.1266 -16.0891 -16.0891 -16.0814 -16.0814 -15.5273 -15.5273 -15.5141 -15.5141 -15.4405 -15.4405 -15.4310 -15.4310 -15.4136 -15.4136 -15.4089 -15.4089 -14.1821 -14.1821 -14.1661 -14.1661 -14.0874 -14.0874 -14.0650 -14.0650 -13.9782 -13.9782 -13.9678 -13.9678 -13.8428 -13.8428 -13.8301 -13.8301 -13.5887 -13.5887 -13.5648 -13.5648 -13.4737 -13.4737 -13.4654 -13.4654 -13.4369 -13.4369 -13.4189 -13.4189 -13.1551 -13.1551 -13.1413 -13.1413 -13.1311 -13.1311 -13.1229 -13.1229 -13.1104 -13.1104 -13.1059 -13.1059 2.1740 2.1740 2.1991 2.1991 2.2800 2.2800 2.3498 2.3498 2.4182 2.4182 2.4443 2.4443 2.7470 2.7470 2.8202 2.8202 2.8861 2.8861 2.9439 2.9439 3.0212 3.0212 3.0293 3.0293 10.2693 10.2693 10.5987 10.5987 10.7812 10.7812 10.7928 10.7928 11.0278 11.0278 11.2791 11.2791 11.3641 11.3641 11.4052 11.4052 11.4760 11.4760 11.5581 11.5581 11.6240 11.6240 11.6767 11.6767 11.8725 11.8725 12.1360 12.1360 12.1511 12.1511 12.1868 12.1868 12.2589 12.2589 12.2972 12.2972 12.4969 12.4969 12.5358 12.5358 12.8861 12.8861 12.9813 12.9813 13.1593 13.1593 13.1694 13.1694 13.4877 13.4877 13.5318 13.5318 13.7126 13.7126 13.7263 13.7263 13.9886 13.9886 14.0209 14.0209 14.2481 14.2481 14.3149 14.3149 14.3456 14.3456 14.5216 14.5216 14.6673 14.6673 14.6966 14.6966 15.7236 15.7236 15.8410 15.8410 15.8653 15.8653 16.3972 16.3972 16.4534 16.4534 16.4989 16.4989 17.8580 17.8580 17.9813 17.9813 18.0491 18.0491 18.3159 18.3159 18.5374 18.5374 19.0066 19.0066 19.3591 19.3591 19.4629 19.4629 19.6333 19.6333 19.7814 19.7814 19.9020 19.9020 19.9701 19.9701 20.1315 20.1315 20.2473 20.2473 20.5167 20.5167 20.6831 20.6831 20.7348 20.7348 20.8418 20.8418 20.9576 20.9576 21.1308 21.1308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0575 0.0575 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.9433 ev ! total energy = -1427.84626577 Ry Harris-Foulkes estimate = -1427.84626578 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -177.43893565 Ry hartree contribution = 208.31769977 Ry xc contribution = -255.63066970 Ry ewald contribution = -1203.09366547 Ry smearing contrib. (-TS) = -0.00069473 Ry convergence has been achieved in 12 iterations Writing output data file Nb5N6.save init_run : 10.06s CPU 6.78s WALL ( 1 calls) electrons : 268.43s CPU 206.56s WALL ( 1 calls) Called by init_run: wfcinit : 8.60s CPU 5.94s WALL ( 1 calls) potinit : 0.27s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 215.31s CPU 178.18s WALL ( 12 calls) sum_band : 45.24s CPU 23.98s WALL ( 12 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.26s CPU 0.13s WALL ( 13 calls) newd : 7.64s CPU 4.25s WALL ( 13 calls) mix_rho : 0.18s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.61s CPU 0.34s WALL ( 250 calls) cegterg : 206.89s CPU 173.80s WALL ( 120 calls) Called by sum_band: sum_band:bec : 6.06s CPU 3.08s WALL ( 120 calls) addusdens : 2.01s CPU 1.35s WALL ( 12 calls) Called by *egterg: h_psi : 114.09s CPU 79.78s WALL ( 583 calls) s_psi : 13.15s CPU 12.58s WALL ( 583 calls) g_psi : 0.10s CPU 0.15s WALL ( 453 calls) cdiaghg : 63.24s CPU 64.30s WALL ( 573 calls) cegterg:over : 7.91s CPU 7.95s WALL ( 453 calls) cegterg:upda : 6.14s CPU 6.11s WALL ( 453 calls) cegterg:last : 2.72s CPU 2.75s WALL ( 120 calls) cdiaghg:chol : 4.30s CPU 4.38s WALL ( 573 calls) cdiaghg:inve : 3.25s CPU 3.31s WALL ( 573 calls) cdiaghg:para : 6.31s CPU 6.42s WALL ( 1146 calls) Called by h_psi: h_psi:vloc : 85.48s CPU 56.50s WALL ( 583 calls) h_psi:vnl : 28.18s CPU 22.93s WALL ( 583 calls) add_vuspsi : 14.18s CPU 11.87s WALL ( 583 calls) General routines calbec : 23.79s CPU 16.04s WALL ( 703 calls) fft : 0.71s CPU 0.36s WALL ( 387 calls) ffts : 0.10s CPU 0.04s WALL ( 100 calls) fftw : 102.91s CPU 64.89s WALL ( 352252 calls) interpolate : 0.22s CPU 0.11s WALL ( 100 calls) Parallel routines fft_scatter : 39.36s CPU 26.35s WALL ( 352739 calls) PWSCF : 4m43.28s CPU 3m40.26s WALL This run was terminated on: 20: 2:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=