Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 36 10 5131 1504 230 Max 84 37 11 5138 1527 239 Sum 3003 1327 385 184811 54587 8429 bravais-lattice index = 14 lattice parameter (alat) = 7.2131 a.u. unit-cell volume = 1214.7479 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 7.213084 celldm(2)= 1.679591 celldm(3)= 1.927168 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.679591 0.000000 ) a(3) = ( 0.000000 0.000000 1.927168 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.595383 -0.000000 ) b(3) = ( 0.000000 0.000000 0.518896 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1729654), wk = 0.0370370 k( 3) = ( 0.0000000 0.1984610 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1984610 0.1729654), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1729654), wk = 0.0740741 k( 7) = ( 0.1666667 0.1984610 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1984610 0.1729654), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1729654), wk = 0.0740741 k( 11) = ( 0.3333333 0.1984610 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1984610 0.1729654), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1729654), wk = 0.0370370 k( 15) = ( -0.5000000 0.1984610 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1984610 0.1729654), wk = 0.0370370 k( 17) = ( 0.0000000 0.1984610 -0.1729654), wk = 0.0370370 k( 18) = ( -0.1666667 0.1984610 -0.1729654), wk = 0.0740741 k( 19) = ( -0.3333333 0.1984610 -0.1729654), wk = 0.0740741 k( 20) = ( 0.5000000 0.1984610 -0.1729654), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 184811 G-vectors FFT dimensions: ( 48, 81, 96) Smooth grid: 54587 G-vectors FFT dimensions: ( 32, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 394, 130) NL pseudopotentials 1.23 Mb ( 197, 408) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 5138) G-vector shells 0.02 Mb ( 2460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.13 Mb ( 394, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 107.99180, renormalised to 108.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 53.3 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 17.9 secs total energy = -777.38860377 Ry Harris-Foulkes estimate = -779.73606600 Ry estimated scf accuracy < 2.88744552 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 32.7 secs total energy = -777.31425627 Ry Harris-Foulkes estimate = -782.68784743 Ry estimated scf accuracy < 15.20644995 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 4.5 total cpu time spent up to now is 46.5 secs total energy = -779.23504112 Ry Harris-Foulkes estimate = -779.31689877 Ry estimated scf accuracy < 0.18007099 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 4.6 total cpu time spent up to now is 59.5 secs total energy = -779.28290099 Ry Harris-Foulkes estimate = -779.29226558 Ry estimated scf accuracy < 0.02222146 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 5.5 total cpu time spent up to now is 72.3 secs total energy = -779.28473657 Ry Harris-Foulkes estimate = -779.28979177 Ry estimated scf accuracy < 0.01430327 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 6.2 total cpu time spent up to now is 84.9 secs total energy = -779.28456222 Ry Harris-Foulkes estimate = -779.29252959 Ry estimated scf accuracy < 0.05362800 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 3.5 total cpu time spent up to now is 93.9 secs total energy = -779.28822426 Ry Harris-Foulkes estimate = -779.28837363 Ry estimated scf accuracy < 0.00029030 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 6.4 total cpu time spent up to now is 112.1 secs total energy = -779.28844558 Ry Harris-Foulkes estimate = -779.28851078 Ry estimated scf accuracy < 0.00045747 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.8 total cpu time spent up to now is 119.8 secs total energy = -779.28843859 Ry Harris-Foulkes estimate = -779.28847644 Ry estimated scf accuracy < 0.00019015 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 127.1 secs total energy = -779.28844150 Ry Harris-Foulkes estimate = -779.28845052 Ry estimated scf accuracy < 0.00003143 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 4.0 total cpu time spent up to now is 139.2 secs total energy = -779.28845109 Ry Harris-Foulkes estimate = -779.28845259 Ry estimated scf accuracy < 0.00000648 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 1.6 total cpu time spent up to now is 147.3 secs total energy = -779.28845146 Ry Harris-Foulkes estimate = -779.28845165 Ry estimated scf accuracy < 0.00000086 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 3.5 total cpu time spent up to now is 157.6 secs total energy = -779.28845163 Ry Harris-Foulkes estimate = -779.28845165 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-11, avg # of iterations = 2.1 total cpu time spent up to now is 166.5 secs total energy = -779.28845164 Ry Harris-Foulkes estimate = -779.28845164 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 3.4 total cpu time spent up to now is 177.5 secs total energy = -779.28845164 Ry Harris-Foulkes estimate = -779.28845164 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.9 total cpu time spent up to now is 185.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6815 PWs) bands (ev): -37.9362 -37.9362 -37.9232 -37.9232 -37.9016 -37.9016 -37.8896 -37.8896 -15.5406 -15.5406 -15.5038 -15.5038 -15.4599 -15.4599 -15.4128 -15.4128 -13.4813 -13.4813 -13.4739 -13.4739 -13.4309 -13.4309 -13.4258 -13.4258 -13.3317 -13.3317 -13.3260 -13.3260 -13.2813 -13.2813 -13.2623 -13.2623 5.3077 5.3077 7.3807 7.3807 7.4542 7.4542 7.5696 7.5696 10.1475 10.1475 10.2451 10.2451 10.5220 10.5220 10.6262 10.6262 10.7841 10.7841 10.7995 10.7995 11.1178 11.1178 11.2266 11.2266 11.3792 11.3792 11.5298 11.5298 11.5493 11.5493 11.9643 11.9643 12.2449 12.2449 12.3954 12.3954 12.6035 12.6035 12.9286 12.9286 13.0345 13.0345 13.0349 13.0349 13.3800 13.3800 13.5530 13.5530 13.9875 13.9875 14.1428 14.1428 14.4245 14.4245 14.6904 14.6904 14.7614 14.7614 15.2565 15.2565 15.3728 15.3728 15.6496 15.6496 16.0219 16.0219 16.1380 16.1380 16.4641 16.4641 16.5915 16.5915 17.0862 17.0862 17.1742 17.1742 17.6482 17.6482 17.8838 17.8838 17.9936 17.9936 18.0628 18.0628 18.1202 18.1202 18.6568 18.6568 18.7430 18.7430 18.8666 18.8666 19.1594 19.1594 19.5796 19.5796 20.2375 20.3163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1730 ( 6814 PWs) bands (ev): -37.9337 -37.9337 -37.9272 -37.9272 -37.8977 -37.8977 -37.8919 -37.8919 -15.5342 -15.5342 -15.5175 -15.5175 -15.4436 -15.4436 -15.4217 -15.4217 -13.4779 -13.4779 -13.4740 -13.4740 -13.4307 -13.4307 -13.4284 -13.4284 -13.3298 -13.3298 -13.3268 -13.3268 -13.2779 -13.2779 -13.2681 -13.2681 5.6387 5.6387 6.4935 6.4935 7.6670 7.6670 7.7845 7.7845 10.1981 10.1981 10.2869 10.2869 10.4785 10.4785 10.6601 10.6601 10.7385 10.7385 10.8462 10.8462 11.1619 11.1619 11.3209 11.3209 11.3884 11.3884 11.5039 11.5039 11.7565 11.7565 12.0630 12.0630 12.2282 12.2282 12.3137 12.3137 12.4730 12.4730 12.7063 12.7063 13.1561 13.1561 13.2100 13.2100 13.4544 13.4544 13.6589 13.6589 13.7125 13.7125 13.9644 13.9644 14.3513 14.3513 14.5435 14.5435 14.6072 14.6072 15.1424 15.1424 15.5925 15.5925 15.9570 15.9570 16.1008 16.1008 16.2420 16.2420 16.4789 16.4789 16.6895 16.6895 16.7912 16.7912 16.9866 16.9866 17.3662 17.3662 17.8008 17.8008 18.0444 18.0444 18.2525 18.2525 18.2960 18.2960 18.4628 18.4628 18.5660 18.5660 18.9280 18.9280 19.4544 19.4544 20.0453 20.0453 20.1226 20.1226 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 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1985-0.0000 ( 6793 PWs) bands (ev): -37.9329 -37.9329 -37.9263 -37.9263 -37.8984 -37.8984 -37.8926 -37.8926 -15.5312 -15.5312 -15.5129 -15.5129 -15.4478 -15.4478 -15.4244 -15.4244 -13.4783 -13.4783 -13.4749 -13.4749 -13.4148 -13.4148 -13.3946 -13.3946 -13.3652 -13.3652 -13.3434 -13.3434 -13.2764 -13.2764 -13.2677 -13.2677 5.7291 5.7291 6.7328 6.7328 7.5776 7.5776 7.6569 7.6569 9.7439 9.7439 9.7645 9.7645 10.5237 10.5237 10.6148 10.6148 10.7244 10.7244 10.8513 10.8513 11.1702 11.1702 11.2564 11.2564 11.4085 11.4085 11.5488 11.5488 11.7877 11.7877 11.9267 11.9267 12.3082 12.3082 12.4395 12.4395 12.8801 12.8801 13.0169 13.0169 13.1785 13.1785 13.3846 13.3846 13.5035 13.5035 13.7373 13.7373 13.7941 13.7941 14.0730 14.0730 14.3824 14.3824 14.7996 14.7996 14.8367 14.8367 15.2158 15.2158 15.3677 15.3677 15.5611 15.5611 15.6700 15.6700 15.9617 15.9617 16.3797 16.3797 16.6224 16.6224 16.8040 16.8040 17.2981 17.2981 17.5822 17.5822 17.6483 17.6483 18.0763 18.0763 18.4930 18.4930 18.7484 18.7484 18.8854 18.8854 18.9410 18.9410 19.0664 19.0664 19.4304 19.4304 19.8923 19.8923 19.9979 19.9979 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1985 0.1730 ( 6793 PWs) bands (ev): -37.9313 -37.9313 -37.9282 -37.9282 -37.8968 -37.8968 -37.8939 -37.8939 -15.5272 -15.5272 -15.5182 -15.5182 -15.4411 -15.4411 -15.4296 -15.4296 -13.4762 -13.4762 -13.4745 -13.4745 -13.4105 -13.4105 -13.4005 -13.4005 -13.3604 -13.3604 -13.3496 -13.3496 -13.2742 -13.2742 -13.2699 -13.2699 6.0184 6.0184 6.6403 6.6403 7.2532 7.2532 7.5632 7.5632 9.8590 9.8590 10.0179 10.0179 10.2457 10.2457 10.4212 10.4212 10.8039 10.8039 10.8694 10.8694 11.2246 11.2246 11.3251 11.3251 11.3998 11.3998 11.5125 11.5125 11.9656 11.9656 12.0655 12.0655 12.3555 12.3555 12.5083 12.5083 12.7325 12.7325 12.9675 12.9675 13.0611 13.0611 13.2645 13.2645 13.5607 13.5607 13.7703 13.7703 13.9572 13.9572 14.2323 14.2323 14.4174 14.4174 14.5868 14.5868 14.9139 14.9139 15.1420 15.1420 15.2695 15.2695 15.3741 15.3741 16.1259 16.1259 16.2103 16.2103 16.3779 16.3779 16.4766 16.4766 16.5610 16.5610 16.8051 16.8051 17.7450 17.7450 18.0352 18.0352 18.1084 18.1084 18.1689 18.1689 18.7050 18.7050 18.7454 18.7454 18.8672 18.8672 19.0843 19.0843 19.2789 19.2789 19.6904 19.6904 20.3040 20.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 6834 PWs) bands (ev): -37.9331 -37.9331 -37.9204 -37.9204 -37.9032 -37.9032 -37.8914 -37.8914 -15.5387 -15.5387 -15.5021 -15.5021 -15.4687 -15.4687 -15.4233 -15.4233 -13.4896 -13.4896 -13.4748 -13.4748 -13.4429 -13.4429 -13.4102 -13.4102 -13.3560 -13.3560 -13.3229 -13.3229 -13.2885 -13.2885 -13.2649 -13.2649 5.6211 5.6211 7.5133 7.5133 7.5712 7.5712 7.6039 7.6039 9.9202 9.9202 10.3788 10.3788 10.6088 10.6088 10.6722 10.6722 10.8674 10.8674 10.9719 10.9719 11.1283 11.1283 11.3655 11.3655 11.3747 11.3747 11.5499 11.5499 11.6654 11.6654 12.0811 12.0811 12.1984 12.1984 12.3763 12.3763 12.6354 12.6354 12.6563 12.6563 13.0412 13.0412 13.1322 13.1322 13.3538 13.3538 13.5776 13.5776 13.7924 13.7924 13.9153 13.9153 14.2804 14.2804 14.7775 14.7775 14.8925 14.8925 15.2096 15.2096 15.2277 15.2277 15.6256 15.6256 15.7357 15.7357 15.8982 15.8982 15.9280 15.9280 16.3740 16.3740 17.3149 17.3149 17.4214 17.4214 17.5351 17.5351 17.7396 17.7396 17.8149 17.8149 18.2714 18.2714 18.4102 18.4102 18.4550 18.4550 18.7347 18.7347 19.3384 19.3384 19.4583 19.4583 19.7056 19.7056 20.2898 20.2898 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 0.9998 0.9998 0.6565 0.6565 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 k = 0.1667-0.0000 0.1730 ( 6823 PWs) bands (ev): -37.9307 -37.9307 -37.9247 -37.9247 -37.8991 -37.8991 -37.8935 -37.8935 -15.5326 -15.5326 -15.5163 -15.5163 -15.4523 -15.4523 -15.4316 -15.4316 -13.4863 -13.4863 -13.4765 -13.4765 -13.4369 -13.4369 -13.4213 -13.4213 -13.3509 -13.3509 -13.3221 -13.3221 -13.2881 -13.2881 -13.2678 -13.2678 5.9293 5.9293 6.7170 6.7170 7.6948 7.6948 7.8389 7.8389 10.1242 10.1242 10.4403 10.4403 10.5783 10.5783 10.6732 10.6732 10.8057 10.8057 10.8811 10.8811 11.2060 11.2060 11.3254 11.3254 11.4464 11.4464 11.6686 11.6686 11.8251 11.8251 12.0622 12.0622 12.1192 12.1192 12.2545 12.2545 12.4645 12.4645 12.6070 12.6070 12.8924 12.8924 13.2433 13.2433 13.2833 13.2833 13.4217 13.4217 14.0563 14.0563 14.2281 14.2281 14.2818 14.2818 14.5314 14.5314 14.6510 14.6510 15.1667 15.1667 15.4831 15.4831 15.5759 15.5759 15.7478 15.7478 15.8252 15.8252 16.2391 16.2391 16.4078 16.4078 16.8890 16.8890 17.2040 17.2040 17.6486 17.6486 17.9109 17.9109 17.9669 17.9669 18.0423 18.0423 18.4650 18.4650 18.6451 18.6451 18.8206 18.8206 19.1105 19.1105 19.5037 19.5037 19.8726 19.8726 20.2780 20.2780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1985-0.0000 ( 6825 PWs) bands (ev): -37.9299 -37.9299 -37.9235 -37.9235 -37.9003 -37.9003 -37.8943 -37.8943 -15.5293 -15.5293 -15.5111 -15.5111 -15.4571 -15.4571 -15.4344 -15.4344 -13.4847 -13.4847 -13.4742 -13.4742 -13.4271 -13.4271 -13.3855 -13.3855 -13.3809 -13.3809 -13.3404 -13.3404 -13.2855 -13.2855 -13.2736 -13.2736 6.0033 6.0033 6.8931 6.8931 7.6703 7.6703 7.7433 7.7433 9.8601 9.8601 9.9663 9.9663 10.2843 10.2843 10.5608 10.5608 10.8813 10.8813 10.9779 10.9779 11.3423 11.3423 11.3942 11.3942 11.5072 11.5072 11.6177 11.6177 11.7458 11.7458 11.9472 11.9472 12.3112 12.3112 12.3733 12.3733 12.6736 12.6736 12.8559 12.8559 12.9804 12.9804 13.1815 13.1815 13.4417 13.4417 13.5372 13.5372 13.9115 13.9115 14.1482 14.1482 14.4016 14.4016 14.6577 14.6577 14.9173 14.9173 15.0972 15.0972 15.3137 15.3137 15.5212 15.5212 15.6676 15.6676 15.7882 15.7882 16.2925 16.2925 16.4911 16.4911 16.9642 16.9642 17.0633 17.0633 17.5802 17.5802 17.6827 17.6827 18.0443 18.0443 18.6071 18.6071 18.7242 18.7242 18.7838 18.7838 18.9594 18.9594 19.4086 19.4086 19.6219 19.6219 19.6486 19.6486 20.4059 20.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1985 0.1730 ( 6810 PWs) bands (ev): -37.9286 -37.9286 -37.9252 -37.9252 -37.8985 -37.8985 -37.8955 -37.8955 -15.5255 -15.5255 -15.5166 -15.5166 -15.4504 -15.4504 -15.4393 -15.4393 -13.4826 -13.4826 -13.4768 -13.4768 -13.4185 -13.4185 -13.3997 -13.3997 -13.3698 -13.3698 -13.3468 -13.3468 -13.2834 -13.2834 -13.2744 -13.2744 6.2679 6.2679 6.8201 6.8201 7.3843 7.3843 7.6503 7.6503 9.9986 9.9986 10.1577 10.1577 10.3054 10.3054 10.4294 10.4294 10.8530 10.8530 10.9633 10.9633 11.3061 11.3061 11.3395 11.3395 11.4910 11.4910 11.5568 11.5568 11.9291 11.9291 12.0716 12.0716 12.2977 12.2977 12.4410 12.4410 12.6542 12.6542 12.7991 12.7991 12.9831 12.9831 13.0670 13.0670 13.3240 13.3240 13.5586 13.5586 13.8899 13.8899 14.1606 14.1606 14.3291 14.3291 14.5037 14.5037 14.7476 14.7476 15.0020 15.0020 15.4699 15.4699 15.6256 15.6256 15.9127 15.9127 16.1000 16.1000 16.3328 16.3328 16.6439 16.6439 16.9769 16.9769 17.0758 17.0758 17.5335 17.5335 17.7031 17.7031 17.9963 17.9963 18.3388 18.3388 18.3991 18.3991 18.5690 18.5690 19.1484 19.1484 19.2043 19.2043 19.6977 19.6977 19.9851 19.9851 20.1484 20.1484 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 6858 PWs) bands (ev): -37.9255 -37.9255 -37.9132 -37.9132 -37.9079 -37.9079 -37.8964 -37.8964 -15.5309 -15.5309 -15.4944 -15.4944 -15.4904 -15.4904 -15.4490 -15.4490 -13.5018 -13.5018 -13.4747 -13.4747 -13.4583 -13.4583 -13.4039 -13.4039 -13.3788 -13.3788 -13.3360 -13.3360 -13.2938 -13.2938 -13.2740 -13.2740 6.4552 6.4552 7.6388 7.6388 7.7194 7.7194 7.7547 7.7547 9.7036 9.7036 10.3515 10.3515 10.5560 10.5560 10.7748 10.7748 11.0225 11.0225 11.1245 11.1245 11.3166 11.3166 11.4561 11.4561 11.6607 11.6607 11.8134 11.8134 11.8424 11.8424 12.0716 12.0716 12.2370 12.2370 12.4576 12.4576 12.6716 12.6716 12.9885 12.9885 13.0376 13.0376 13.1421 13.1421 13.2411 13.2411 13.5157 13.5157 13.6085 13.6085 13.8143 13.8143 13.9937 13.9937 14.3188 14.3188 14.4625 14.4625 14.8015 14.8015 14.8543 14.8543 15.1811 15.1811 15.3428 15.3428 15.7499 15.7499 16.1466 16.1466 16.2773 16.2773 17.2377 17.2377 17.4804 17.4804 17.6977 17.6977 17.7477 17.7477 17.7857 17.7857 18.1124 18.1124 18.2297 18.2297 18.4469 18.4469 19.0456 19.0456 19.1648 19.1648 19.6059 19.6059 20.2384 20.2384 20.3866 20.3866 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 0.0243 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1730 ( 6828 PWs) bands (ev): -37.9233 -37.9233 -37.9181 -37.9181 -37.9030 -37.9030 -37.8982 -37.8982 -15.5260 -15.5260 -15.5122 -15.5122 -15.4714 -15.4714 -15.4552 -15.4552 -13.4960 -13.4960 -13.4823 -13.4823 -13.4491 -13.4491 -13.4249 -13.4249 -13.3658 -13.3658 -13.3332 -13.3332 -13.2944 -13.2944 -13.2752 -13.2752 6.6888 6.6888 7.2440 7.2440 7.7319 7.7319 7.8584 7.8584 9.8932 9.8932 10.2364 10.2364 10.6997 10.6997 10.7653 10.7653 10.9666 10.9666 11.0293 11.0293 11.2332 11.2332 11.3664 11.3664 11.6360 11.6360 11.7897 11.7897 11.9508 11.9508 12.0076 12.0076 12.1614 12.1614 12.4025 12.4025 12.5296 12.5296 12.7807 12.7807 13.0791 13.0791 13.1332 13.1332 13.3713 13.3713 13.5793 13.5793 13.8920 13.8920 14.0504 14.0504 14.1510 14.1510 14.2604 14.2604 14.6423 14.6423 14.8251 14.8251 14.9474 14.9474 15.1570 15.1570 15.3571 15.3571 15.4797 15.4797 16.0627 16.0627 16.1219 16.1219 16.8478 16.8478 17.0323 17.0323 17.6982 17.6982 17.7509 17.7509 18.2194 18.2194 18.4402 18.4402 18.5286 18.5286 18.8090 18.8090 18.9646 18.9646 19.0534 19.0534 19.3752 19.3752 19.8227 19.8227 20.3976 20.3976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1985-0.0000 ( 6822 PWs) bands (ev): -37.9222 -37.9222 -37.9161 -37.9161 -37.9050 -37.9050 -37.8992 -37.8992 -15.5215 -15.5215 -15.5032 -15.5032 -15.4797 -15.4797 -15.4590 -15.4590 -13.4911 -13.4911 -13.4698 -13.4698 -13.4541 -13.4541 -13.4179 -13.4179 -13.3635 -13.3635 -13.3351 -13.3351 -13.3033 -13.3033 -13.2883 -13.2883 6.7163 6.7163 7.2726 7.2726 7.7788 7.7788 7.8209 7.8209 9.9704 9.9704 10.0182 10.0182 10.1155 10.1155 10.5552 10.5552 11.2490 11.2490 11.3494 11.3494 11.4106 11.4106 11.5155 11.5155 11.6439 11.6439 11.7644 11.7644 11.8732 11.8732 12.1688 12.1688 12.2874 12.2874 12.5455 12.5455 12.6323 12.6323 12.7930 12.7930 12.9269 12.9269 13.0408 13.0408 13.3319 13.3319 13.4657 13.4657 13.7748 13.7748 13.8787 13.8787 14.2061 14.2061 14.3359 14.3359 14.5092 14.5092 14.6650 14.6650 14.7602 14.7602 15.3450 15.3450 15.3926 15.3926 15.8323 15.8323 15.9475 15.9475 16.2302 16.2302 17.1090 17.1090 17.2201 17.2201 17.5911 17.5911 17.8573 17.8573 18.0321 18.0321 18.2913 18.2913 18.6030 18.6030 18.7051 18.7051 18.8981 18.8981 19.3070 19.3070 19.4581 19.4581 19.6535 19.6535 20.4471 20.4471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1985 0.1730 ( 6828 PWs) bands (ev): -37.9210 -37.9210 -37.9181 -37.9181 -37.9031 -37.9031 -37.9003 -37.9003 -15.5183 -15.5183 -15.5098 -15.5098 -15.4727 -15.4727 -15.4630 -15.4630 -13.4895 -13.4895 -13.4812 -13.4812 -13.4386 -13.4386 -13.4220 -13.4220 -13.3633 -13.3633 -13.3417 -13.3417 -13.2993 -13.2993 -13.2874 -13.2874 6.9013 6.9013 7.2446 7.2446 7.6247 7.6247 7.7650 7.7650 10.0567 10.0567 10.1525 10.1525 10.2528 10.2528 10.6164 10.6164 10.9988 10.9988 11.2057 11.2057 11.3086 11.3086 11.5162 11.5162 11.6623 11.6623 11.7236 11.7236 11.9676 11.9676 12.0427 12.0427 12.2411 12.2411 12.4022 12.4022 12.6210 12.6210 12.7932 12.7932 12.9322 12.9322 13.0604 13.0604 13.2853 13.2853 13.4727 13.4727 13.6689 13.6689 13.8239 13.8239 14.1543 14.1543 14.3511 14.3511 14.4550 14.4550 14.7057 14.7057 15.2076 15.2076 15.3638 15.3638 15.6805 15.6805 15.9747 15.9747 16.2450 16.2450 16.3006 16.3006 16.8857 16.8857 17.1473 17.1473 17.4198 17.4198 17.6568 17.6568 18.1508 18.1508 18.2310 18.2310 18.6281 18.6281 18.7034 18.7034 19.1244 19.1244 19.2726 19.2726 19.4229 19.4229 19.6041 19.6041 20.6400 20.6400 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 0.6815 0.6815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 6836 PWs) bands (ev): -37.9159 -37.9159 -37.9159 -37.9159 -37.9041 -37.9041 -37.9041 -37.9041 -15.5142 -15.5142 -15.5142 -15.5142 -15.4762 -15.4762 -15.4762 -15.4762 -13.4953 -13.4953 -13.4953 -13.4953 -13.4394 -13.4394 -13.4394 -13.4394 -13.3565 -13.3565 -13.3565 -13.3565 -13.2869 -13.2869 -13.2869 -13.2869 7.3986 7.3986 7.3986 7.3986 7.7176 7.7176 7.7176 7.7176 10.0022 10.0022 10.0022 10.0022 10.3732 10.3732 10.3732 10.3732 11.1654 11.1654 11.1654 11.1654 11.5488 11.5488 11.5488 11.5488 12.0231 12.0231 12.0231 12.0231 12.1459 12.1459 12.1459 12.1459 12.3764 12.3764 12.3764 12.3764 12.8944 12.8944 12.8944 12.8944 13.1269 13.1269 13.1269 13.1269 13.2580 13.2580 13.2580 13.2580 13.6571 13.6571 13.6571 13.6571 14.2254 14.2254 14.2254 14.2254 14.4318 14.4318 14.4318 14.4318 14.7063 14.7063 14.7063 14.7063 15.0613 15.0613 15.0613 15.0613 16.2274 16.2274 16.2274 16.2274 17.6350 17.6350 17.6350 17.6350 17.7662 17.7662 17.7662 17.7662 18.1182 18.1182 18.1182 18.1182 18.1534 18.1534 18.1534 18.1534 18.9377 18.9377 18.9377 18.9377 19.4951 19.4951 19.4951 19.4951 20.7248 20.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1730 ( 6816 PWs) bands (ev): -37.9158 -37.9158 -37.9158 -37.9158 -37.9039 -37.9039 -37.9039 -37.9039 -15.5143 -15.5143 -15.5142 -15.5142 -15.4764 -15.4764 -15.4763 -15.4763 -13.4925 -13.4925 -13.4909 -13.4909 -13.4485 -13.4485 -13.4462 -13.4462 -13.3519 -13.3519 -13.3508 -13.3508 -13.2876 -13.2876 -13.2873 -13.2873 7.4440 7.4440 7.4458 7.4458 7.7390 7.7390 7.7429 7.7429 9.7866 9.7866 9.7880 9.7880 10.6122 10.6122 10.6433 10.6433 10.9971 10.9971 11.1066 11.1066 11.2741 11.2741 11.5039 11.5039 11.8568 11.8568 12.0188 12.0188 12.0595 12.0595 12.1251 12.1251 12.2876 12.2876 12.3530 12.3530 12.8637 12.8637 12.9139 12.9139 13.3364 13.3364 13.3685 13.3685 13.4595 13.4595 13.5427 13.5427 13.7771 13.7771 13.7852 13.7852 14.1157 14.1157 14.1236 14.1236 14.4555 14.4555 14.5022 14.5022 14.7065 14.7065 14.7226 14.7226 15.0831 15.0831 15.1243 15.1243 15.9430 15.9430 15.9785 15.9785 17.2535 17.2535 17.3248 17.3248 17.4262 17.4262 17.4954 17.4954 18.4310 18.4310 18.4810 18.4810 18.6352 18.6352 18.7846 18.7846 18.9400 18.9400 18.9718 18.9718 19.3498 19.3498 19.4630 19.4630 20.5603 20.5603 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 0.9996 0.9996 0.5723 0.5723 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1985 0.0000 ( 6828 PWs) bands (ev): -37.9129 -37.9129 -37.9129 -37.9129 -37.9070 -37.9070 -37.9070 -37.9070 -15.5045 -15.5045 -15.5045 -15.5045 -15.4854 -15.4854 -15.4854 -15.4854 -13.4807 -13.4807 -13.4807 -13.4807 -13.4524 -13.4524 -13.4524 -13.4524 -13.3404 -13.3404 -13.3404 -13.3404 -13.3055 -13.3055 -13.3055 -13.3055 7.4880 7.4880 7.4880 7.4880 7.6447 7.6447 7.6447 7.6447 9.9801 9.9801 9.9801 9.9801 10.1557 10.1557 10.1557 10.1557 11.4233 11.4233 11.4233 11.4233 11.5855 11.5855 11.5855 11.5855 11.9717 11.9717 11.9717 11.9717 12.1336 12.1336 12.1336 12.1336 12.6423 12.6423 12.6423 12.6423 12.8428 12.8428 12.8428 12.8428 13.1288 13.1288 13.1288 13.1288 13.4011 13.4011 13.4011 13.4011 13.6016 13.6016 13.6016 13.6016 14.0383 14.0383 14.0383 14.0383 14.2190 14.2190 14.2190 14.2190 14.3924 14.3924 14.3924 14.3924 15.4549 15.4549 15.4549 15.4549 15.9719 15.9719 15.9719 15.9719 17.5142 17.5142 17.5142 17.5142 17.7706 17.7706 17.7706 17.7706 18.3273 18.3273 18.3273 18.3273 18.3857 18.3857 18.3857 18.3857 19.1620 19.1620 19.1620 19.1620 19.2381 19.2381 19.2381 19.2381 20.9238 20.9238 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 0.0021 0.0021 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1985 0.1730 ( 6838 PWs) bands (ev): -37.9130 -37.9130 -37.9130 -37.9130 -37.9070 -37.9070 -37.9070 -37.9070 -15.5046 -15.5046 -15.5045 -15.5045 -15.4855 -15.4855 -15.4854 -15.4854 -13.4855 -13.4855 -13.4847 -13.4847 -13.4477 -13.4477 -13.4463 -13.4463 -13.3453 -13.3453 -13.3443 -13.3443 -13.3022 -13.3022 -13.3018 -13.3018 7.5096 7.5096 7.5098 7.5098 7.6553 7.6553 7.6571 7.6571 9.9536 9.9536 9.9665 9.9665 10.3837 10.3837 10.3942 10.3942 11.1713 11.1713 11.2796 11.2796 11.4304 11.4304 11.4499 11.4499 11.8379 11.8379 11.8617 11.8617 11.9435 11.9435 12.0050 12.0050 12.5104 12.5104 12.5641 12.5641 12.8538 12.8538 12.8596 12.8596 13.1578 13.1578 13.1782 13.1782 13.4391 13.4391 13.4951 13.4951 13.6990 13.6990 13.7261 13.7261 13.9625 13.9625 13.9694 13.9694 14.4164 14.4164 14.4195 14.4195 14.6461 14.6461 14.6684 14.6684 15.5657 15.5657 15.5973 15.5973 16.0144 16.0144 16.0312 16.0312 17.2110 17.2110 17.2159 17.2159 17.4984 17.4984 17.5216 17.5216 18.4461 18.4461 18.4575 18.4575 18.5290 18.5290 18.5440 18.5440 19.1695 19.1695 19.1831 19.1831 19.3151 19.3151 19.3565 19.3565 20.9638 20.9638 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 0.0066 0.0066 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1985-0.1730 ( 6793 PWs) bands (ev): -37.9313 -37.9313 -37.9282 -37.9282 -37.8968 -37.8968 -37.8939 -37.8939 -15.5272 -15.5272 -15.5182 -15.5182 -15.4411 -15.4411 -15.4296 -15.4296 -13.4762 -13.4762 -13.4745 -13.4745 -13.4105 -13.4105 -13.4005 -13.4005 -13.3604 -13.3604 -13.3496 -13.3496 -13.2742 -13.2742 -13.2699 -13.2699 6.0184 6.0184 6.6403 6.6403 7.2532 7.2532 7.5632 7.5632 9.8590 9.8590 10.0179 10.0179 10.2457 10.2457 10.4212 10.4212 10.8039 10.8039 10.8694 10.8694 11.2246 11.2246 11.3251 11.3251 11.3999 11.3999 11.5125 11.5125 11.9656 11.9656 12.0656 12.0656 12.3555 12.3555 12.5083 12.5083 12.7325 12.7325 12.9675 12.9675 13.0611 13.0611 13.2645 13.2645 13.5607 13.5607 13.7703 13.7703 13.9572 13.9572 14.2323 14.2323 14.4174 14.4174 14.5868 14.5868 14.9139 14.9139 15.1420 15.1420 15.2694 15.2694 15.3741 15.3741 16.1259 16.1259 16.2103 16.2103 16.3779 16.3779 16.4766 16.4766 16.5610 16.5610 16.8051 16.8051 17.7449 17.7449 18.0352 18.0352 18.1084 18.1084 18.1689 18.1689 18.7050 18.7050 18.7454 18.7454 18.8672 18.8672 19.0844 19.0844 19.2789 19.2789 19.6904 19.6904 20.3040 20.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.1985-0.1730 ( 6810 PWs) bands (ev): -37.9286 -37.9286 -37.9252 -37.9252 -37.8985 -37.8985 -37.8955 -37.8955 -15.5255 -15.5255 -15.5166 -15.5166 -15.4504 -15.4504 -15.4393 -15.4393 -13.4826 -13.4826 -13.4768 -13.4768 -13.4185 -13.4185 -13.3997 -13.3997 -13.3698 -13.3698 -13.3468 -13.3468 -13.2834 -13.2834 -13.2744 -13.2744 6.2679 6.2679 6.8200 6.8200 7.3844 7.3844 7.6503 7.6503 9.9986 9.9986 10.1577 10.1577 10.3054 10.3054 10.4294 10.4294 10.8530 10.8530 10.9633 10.9633 11.3061 11.3061 11.3395 11.3395 11.4911 11.4911 11.5568 11.5568 11.9291 11.9291 12.0716 12.0716 12.2977 12.2977 12.4410 12.4410 12.6542 12.6542 12.7991 12.7991 12.9831 12.9831 13.0670 13.0670 13.3240 13.3240 13.5586 13.5586 13.8899 13.8899 14.1606 14.1606 14.3291 14.3291 14.5037 14.5037 14.7476 14.7476 15.0020 15.0020 15.4699 15.4699 15.6256 15.6256 15.9127 15.9127 16.1000 16.1000 16.3327 16.3327 16.6439 16.6439 16.9769 16.9769 17.0758 17.0758 17.5335 17.5335 17.7031 17.7031 17.9963 17.9963 18.3388 18.3388 18.3991 18.3991 18.5690 18.5690 19.1484 19.1484 19.2043 19.2043 19.6977 19.6977 19.9851 19.9851 20.1484 20.1484 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.1985-0.1730 ( 6828 PWs) bands (ev): -37.9210 -37.9210 -37.9181 -37.9181 -37.9031 -37.9031 -37.9003 -37.9003 -15.5183 -15.5183 -15.5098 -15.5098 -15.4727 -15.4727 -15.4630 -15.4630 -13.4895 -13.4895 -13.4812 -13.4812 -13.4386 -13.4386 -13.4220 -13.4220 -13.3633 -13.3633 -13.3417 -13.3417 -13.2993 -13.2993 -13.2874 -13.2874 6.9013 6.9013 7.2446 7.2446 7.6247 7.6247 7.7650 7.7650 10.0567 10.0567 10.1525 10.1525 10.2528 10.2528 10.6164 10.6164 10.9988 10.9988 11.2057 11.2057 11.3086 11.3086 11.5162 11.5162 11.6623 11.6623 11.7236 11.7236 11.9676 11.9676 12.0427 12.0427 12.2411 12.2411 12.4022 12.4022 12.6210 12.6210 12.7932 12.7932 12.9322 12.9322 13.0604 13.0604 13.2853 13.2853 13.4727 13.4727 13.6688 13.6688 13.8239 13.8239 14.1543 14.1543 14.3511 14.3511 14.4550 14.4550 14.7058 14.7058 15.2076 15.2076 15.3638 15.3638 15.6805 15.6805 15.9747 15.9747 16.2450 16.2450 16.3006 16.3006 16.8857 16.8857 17.1474 17.1474 17.4198 17.4198 17.6568 17.6568 18.1508 18.1508 18.2311 18.2311 18.6281 18.6281 18.7034 18.7034 19.1244 19.1244 19.2726 19.2726 19.4229 19.4229 19.6041 19.6041 20.6400 20.6400 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 0.6816 0.6816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.1985-0.1730 ( 6838 PWs) bands (ev): -37.9130 -37.9130 -37.9130 -37.9130 -37.9070 -37.9070 -37.9070 -37.9070 -15.5046 -15.5046 -15.5045 -15.5045 -15.4855 -15.4855 -15.4854 -15.4854 -13.4855 -13.4855 -13.4847 -13.4847 -13.4478 -13.4478 -13.4463 -13.4463 -13.3453 -13.3453 -13.3443 -13.3443 -13.3022 -13.3022 -13.3018 -13.3018 7.5096 7.5096 7.5098 7.5098 7.6553 7.6553 7.6571 7.6571 9.9536 9.9536 9.9665 9.9665 10.3837 10.3837 10.3942 10.3942 11.1713 11.1713 11.2796 11.2796 11.4303 11.4303 11.4499 11.4499 11.8379 11.8379 11.8617 11.8617 11.9435 11.9435 12.0050 12.0050 12.5104 12.5104 12.5641 12.5641 12.8538 12.8538 12.8596 12.8596 13.1578 13.1578 13.1782 13.1782 13.4391 13.4391 13.4951 13.4951 13.6990 13.6990 13.7260 13.7260 13.9625 13.9625 13.9694 13.9694 14.4164 14.4164 14.4195 14.4195 14.6461 14.6461 14.6684 14.6684 15.5658 15.5658 15.5973 15.5973 16.0144 16.0144 16.0312 16.0312 17.2110 17.2110 17.2159 17.2159 17.4984 17.4984 17.5216 17.5216 18.4460 18.4460 18.4575 18.4575 18.5291 18.5291 18.5441 18.5441 19.1695 19.1695 19.1830 19.1830 19.3151 19.3151 19.3565 19.3565 20.9638 20.9638 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 0.0066 0.0066 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.4302 ev ! total energy = -779.28845164 Ry Harris-Foulkes estimate = -779.28845164 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.97200160 Ry hartree contribution = 92.30804256 Ry xc contribution = -194.76262026 Ry ewald contribution = -661.86156134 Ry smearing contrib. (-TS) = -0.00031100 Ry convergence has been achieved in 16 iterations Writing output data file NbSiPt.save init_run : 4.42s CPU 4.75s WALL ( 1 calls) electrons : 168.55s CPU 177.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.75s CPU 3.93s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 143.61s CPU 147.34s WALL ( 16 calls) sum_band : 20.69s CPU 22.69s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.13s WALL ( 17 calls) newd : 4.17s CPU 6.61s WALL ( 17 calls) mix_rho : 0.10s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.47s WALL ( 660 calls) cegterg : 135.37s CPU 138.63s WALL ( 320 calls) Called by sum_band: sum_band:bec : 4.65s CPU 4.63s WALL ( 320 calls) addusdens : 2.88s CPU 4.71s WALL ( 16 calls) Called by *egterg: h_psi : 65.46s CPU 66.67s WALL ( 1457 calls) s_psi : 14.25s CPU 14.32s WALL ( 1457 calls) g_psi : 0.18s CPU 0.17s WALL ( 1117 calls) cdiaghg : 42.27s CPU 42.71s WALL ( 1437 calls) cegterg:over : 6.44s CPU 6.40s WALL ( 1117 calls) cegterg:upda : 5.00s CPU 5.06s WALL ( 1117 calls) cegterg:last : 1.78s CPU 1.83s WALL ( 320 calls) cdiaghg:chol : 2.74s CPU 2.68s WALL ( 1437 calls) cdiaghg:inve : 1.89s CPU 2.03s WALL ( 1437 calls) cdiaghg:para : 3.82s CPU 3.68s WALL ( 2874 calls) Called by h_psi: h_psi:vloc : 42.23s CPU 43.09s WALL ( 1457 calls) h_psi:vnl : 23.02s CPU 23.36s WALL ( 1457 calls) add_vuspsi : 12.66s CPU 12.86s WALL ( 1457 calls) General routines calbec : 14.16s CPU 14.33s WALL ( 1777 calls) fft : 0.72s CPU 0.70s WALL ( 511 calls) ffts : 0.01s CPU 0.03s WALL ( 132 calls) fftw : 45.19s CPU 46.30s WALL ( 535464 calls) interpolate : 0.11s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 19.25s CPU 20.00s WALL ( 536107 calls) PWSCF : 2m58.66s CPU 3m10.15s WALL This run was terminated on: 20:57:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=