Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:28 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 32 24 6 2256 1446 216 Max 33 25 7 2269 1468 231 Sum 1167 865 251 81375 52371 8139 bravais-lattice index = 14 lattice parameter (alat) = 7.9544 a.u. unit-cell volume = 1329.4241 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 236.0000 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)= 7.954405 celldm(2)= 1.000000 celldm(3)= 2.691665 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.192282 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.192282 0.981340 0.000000 ) a(3) = ( 0.000000 0.000000 2.691665 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.195938 -0.000000 ) b(2) = ( 0.000000 1.019015 -0.000000 ) b(3) = ( 0.000000 0.000000 0.371517 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 Ba 10.00 137.32700 Ba( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -1.3458326 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 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 ) ( 1.3458326 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 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 0.1238391), wk = 0.0266667 k( 3) = ( 0.0000000 0.2038030 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2038030 0.1238391), wk = 0.0533333 k( 5) = ( 0.0000000 0.4076060 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4076060 0.1238391), wk = 0.0533333 k( 7) = ( 0.2000000 0.0391876 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0391876 0.1238391), wk = 0.0533333 k( 9) = ( 0.2000000 0.2429907 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2429907 0.1238391), wk = 0.0533333 k( 11) = ( 0.2000000 0.4467937 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4467937 0.1238391), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3684184 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3684184 0.1238391), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1646154 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1646154 0.1238391), wk = 0.0533333 k( 17) = ( 0.4000000 0.0783753 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0783753 0.1238391), wk = 0.0533333 k( 19) = ( 0.4000000 0.2821783 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2821783 0.1238391), wk = 0.0533333 k( 21) = ( 0.4000000 0.4859813 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4859813 0.1238391), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3292308 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3292308 0.1238391), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1254277 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1254277 0.1238391), wk = 0.0533333 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 = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 81375 G-vectors FFT dimensions: ( 40, 40, 108) Smooth grid: 52371 G-vectors FFT dimensions: ( 36, 36, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 386, 92) NL pseudopotentials 1.01 Mb ( 193, 342) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 2260) G-vector shells 0.01 Mb ( 1146) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 386, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.96 Mb ( 342, 2, 92) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 75.96271, renormalised to 76.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 54.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 15.5 secs total energy = -572.22430319 Ry Harris-Foulkes estimate = -574.20404729 Ry estimated scf accuracy < 2.33218016 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 7.7 total cpu time spent up to now is 29.7 secs total energy = -562.36770171 Ry Harris-Foulkes estimate = -584.22956122 Ry estimated scf accuracy < 159.65479855 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.7 total cpu time spent up to now is 41.9 secs total energy = -573.93465663 Ry Harris-Foulkes estimate = -573.99495951 Ry estimated scf accuracy < 0.49974209 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 1.4 total cpu time spent up to now is 47.9 secs total energy = -573.91252390 Ry Harris-Foulkes estimate = -573.94638076 Ry estimated scf accuracy < 0.20547108 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 1.3 total cpu time spent up to now is 53.8 secs total energy = -573.91805445 Ry Harris-Foulkes estimate = -573.92359272 Ry estimated scf accuracy < 0.02519328 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 5.3 total cpu time spent up to now is 64.0 secs total energy = -573.92378629 Ry Harris-Foulkes estimate = -573.92404837 Ry estimated scf accuracy < 0.00051160 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 3.2 total cpu time spent up to now is 73.7 secs total energy = -573.92399522 Ry Harris-Foulkes estimate = -573.92403924 Ry estimated scf accuracy < 0.00008182 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 82.5 secs total energy = -573.92401732 Ry Harris-Foulkes estimate = -573.92403145 Ry estimated scf accuracy < 0.00003338 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.9 secs total energy = -573.92402252 Ry Harris-Foulkes estimate = -573.92402253 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 4.0 total cpu time spent up to now is 100.4 secs total energy = -573.92402286 Ry Harris-Foulkes estimate = -573.92402289 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 107.4 secs total energy = -573.92402287 Ry Harris-Foulkes estimate = -573.92402287 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 3.1 total cpu time spent up to now is 114.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6531 PWs) bands (ev): -18.0704 -18.0704 -18.0691 -18.0691 -4.7472 -4.7472 -4.6874 -4.6874 -3.0272 -3.0272 -2.7756 -2.7756 -2.5842 -2.5842 -2.5792 -2.5792 -0.9999 -0.9999 -0.2635 -0.2635 2.5894 2.5894 2.9998 2.9998 5.3764 5.3764 5.9493 5.9493 6.1506 6.1506 6.2438 6.2438 6.3563 6.3563 6.4115 6.4115 6.4171 6.4171 6.7763 6.7763 6.8563 6.8563 6.8795 6.8795 6.9492 6.9492 7.0227 7.0227 7.0529 7.0529 7.1738 7.1738 7.5244 7.5244 7.5439 7.5439 7.7135 7.7135 7.7286 7.7286 7.9001 7.9001 8.0103 8.0103 8.2043 8.2043 8.2528 8.2528 8.7897 8.7897 9.0463 9.0463 9.1569 9.1569 10.2659 10.2659 10.6092 10.6092 10.6694 10.6694 10.8019 10.8019 11.0052 11.0052 11.5007 11.5007 11.7921 11.7921 11.9610 11.9610 12.7998 12.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1238 ( 6571 PWs) bands (ev): -18.0701 -18.0701 -18.0694 -18.0694 -4.7320 -4.7320 -4.7022 -4.7022 -2.9761 -2.9761 -2.8526 -2.8526 -2.5831 -2.5831 -2.5809 -2.5809 -0.8139 -0.8139 -0.4501 -0.4501 2.7018 2.7018 2.9047 2.9047 5.4833 5.4833 5.7350 5.7350 6.1951 6.1951 6.2633 6.2633 6.4094 6.4094 6.4121 6.4121 6.5711 6.5711 6.8091 6.8091 6.8399 6.8399 6.8722 6.8722 6.8857 6.8857 6.9591 6.9591 7.0675 7.0675 7.1261 7.1261 7.5338 7.5338 7.5434 7.5434 7.7155 7.7155 7.7236 7.7236 7.9186 7.9186 7.9733 7.9733 8.2179 8.2179 8.2425 8.2425 8.9943 8.9943 9.0824 9.0824 9.1368 9.1368 9.6454 9.6454 10.3123 10.3123 10.4697 10.4697 11.3531 11.3531 11.5315 11.5315 11.6214 11.6214 11.8012 11.8012 12.3244 12.3244 12.5299 12.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2038-0.0000 ( 6570 PWs) bands (ev): -18.0591 -18.0591 -18.0580 -18.0580 -4.7671 -4.7671 -4.7276 -4.7276 -3.0056 -3.0056 -2.8401 -2.8401 -2.6750 -2.6750 -2.6533 -2.6533 -0.6270 -0.6270 -0.1097 -0.1097 2.5840 2.5840 2.7152 2.7152 5.3340 5.3340 5.9120 5.9120 6.0013 6.0013 6.0563 6.0563 6.2201 6.2201 6.2933 6.2933 6.3450 6.3450 6.5634 6.5634 6.6376 6.6376 6.8212 6.8212 6.8477 6.8477 7.1029 7.1029 7.1990 7.1990 7.2338 7.2338 7.5349 7.5349 7.5627 7.5627 7.8596 7.8596 7.9054 7.9054 7.9766 7.9766 8.0687 8.0687 8.2282 8.2282 8.2684 8.2684 8.4596 8.4596 8.5021 8.5021 8.9175 8.9175 10.2381 10.2381 10.3421 10.3421 10.7892 10.7892 11.2373 11.2373 11.3884 11.3884 11.8006 11.8006 11.9579 11.9579 12.2963 12.2963 12.5586 12.5587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2038 0.1238 ( 6574 PWs) bands (ev): -18.0588 -18.0588 -18.0583 -18.0583 -4.7572 -4.7572 -4.7374 -4.7374 -2.9682 -2.9682 -2.8855 -2.8855 -2.6710 -2.6710 -2.6601 -2.6601 -0.4981 -0.4981 -0.2406 -0.2406 2.6175 2.6175 2.6825 2.6825 5.4963 5.4963 5.8097 5.8097 5.9592 5.9592 6.0439 6.0439 6.2677 6.2677 6.2971 6.2971 6.3546 6.3546 6.4431 6.4431 6.7160 6.7160 6.7723 6.7723 6.9454 6.9454 7.0696 7.0696 7.1877 7.1877 7.2000 7.2000 7.5466 7.5466 7.5634 7.5634 7.8608 7.8608 7.8811 7.8811 7.9951 7.9951 8.0345 8.0345 8.2355 8.2355 8.2563 8.2563 8.4759 8.4759 8.5001 8.5001 9.1400 9.1400 9.7125 9.7125 10.5066 10.5066 10.7860 10.7860 11.1853 11.1853 11.2739 11.2739 11.8899 11.8899 12.0867 12.0867 12.3403 12.3403 12.7342 12.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4076-0.0000 ( 6554 PWs) bands (ev): -18.0406 -18.0406 -18.0400 -18.0400 -4.8165 -4.8165 -4.8064 -4.8064 -3.0356 -3.0356 -3.0038 -3.0038 -2.6934 -2.6934 -2.6601 -2.6601 0.2247 0.2247 0.3044 0.3044 1.9759 1.9759 2.0242 2.0242 5.2292 5.2292 5.6781 5.6781 5.7368 5.7368 5.7644 5.7644 6.0304 6.0304 6.0993 6.0993 6.4860 6.4860 6.5586 6.5586 6.8047 6.8047 6.9376 6.9376 7.0367 7.0367 7.1295 7.1295 7.2193 7.2193 7.2759 7.2759 7.3719 7.3719 7.5801 7.5801 7.6738 7.6738 7.7017 7.7017 7.8293 7.8293 7.8427 7.8427 8.2707 8.2707 8.5582 8.5582 8.6945 8.6945 8.9209 8.9209 8.9386 8.9386 9.3859 9.3859 10.0547 10.0547 10.7730 10.7730 10.9170 10.9170 11.2198 11.2198 12.0857 12.0857 12.0990 12.0990 12.5137 12.5137 12.5597 12.5597 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 0.0000 0.0000 0.0000 0.0000 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 0.4076 0.1238 ( 6548 PWs) bands (ev): -18.0404 -18.0404 -18.0402 -18.0402 -4.8141 -4.8141 -4.8090 -4.8090 -3.0283 -3.0283 -3.0124 -3.0124 -2.6836 -2.6836 -2.6668 -2.6668 0.2383 0.2383 0.2790 0.2790 1.9934 1.9934 2.0211 2.0211 5.3472 5.3472 5.5867 5.5867 5.7264 5.7264 5.7358 5.7358 6.0473 6.0473 6.0824 6.0824 6.5033 6.5033 6.5393 6.5393 6.8263 6.8263 6.8892 6.8892 7.0637 7.0637 7.1134 7.1134 7.2279 7.2279 7.2519 7.2519 7.4272 7.4272 7.5187 7.5187 7.6997 7.6997 7.7134 7.7134 7.8329 7.8329 7.8399 7.8399 8.3180 8.3180 8.4533 8.4533 8.7467 8.7467 8.8513 8.8513 9.0176 9.0176 9.2225 9.2225 10.3407 10.3407 10.7743 10.7743 10.8984 10.8984 11.0952 11.0952 11.9521 11.9521 12.1884 12.1884 12.3846 12.3846 12.4917 12.4917 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 0.0000 0.0000 0.0000 0.0000 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 0.0392-0.0000 ( 6570 PWs) bands (ev): -18.0591 -18.0591 -18.0580 -18.0580 -4.7671 -4.7671 -4.7276 -4.7276 -3.0056 -3.0056 -2.8401 -2.8401 -2.6750 -2.6750 -2.6533 -2.6533 -0.6270 -0.6270 -0.1097 -0.1097 2.5840 2.5840 2.7152 2.7152 5.3340 5.3340 5.9120 5.9120 6.0013 6.0013 6.0563 6.0563 6.2201 6.2201 6.2933 6.2933 6.3450 6.3450 6.5634 6.5634 6.6376 6.6376 6.8212 6.8212 6.8477 6.8477 7.1029 7.1029 7.1990 7.1990 7.2338 7.2338 7.5349 7.5349 7.5627 7.5627 7.8596 7.8596 7.9054 7.9054 7.9766 7.9766 8.0687 8.0687 8.2282 8.2282 8.2684 8.2684 8.4596 8.4596 8.5021 8.5021 8.9175 8.9175 10.2381 10.2381 10.3421 10.3421 10.7892 10.7892 11.2373 11.2373 11.3884 11.3884 11.8006 11.8006 11.9579 11.9579 12.2963 12.2963 12.5587 12.5587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0392 0.1238 ( 6574 PWs) bands (ev): -18.0588 -18.0588 -18.0583 -18.0583 -4.7572 -4.7572 -4.7374 -4.7374 -2.9682 -2.9682 -2.8855 -2.8855 -2.6710 -2.6710 -2.6601 -2.6601 -0.4981 -0.4981 -0.2406 -0.2406 2.6175 2.6175 2.6825 2.6825 5.4963 5.4963 5.8097 5.8097 5.9592 5.9592 6.0439 6.0439 6.2677 6.2677 6.2971 6.2971 6.3546 6.3546 6.4431 6.4431 6.7160 6.7160 6.7723 6.7723 6.9454 6.9454 7.0696 7.0696 7.1877 7.1877 7.2000 7.2000 7.5466 7.5466 7.5634 7.5634 7.8608 7.8608 7.8811 7.8811 7.9951 7.9951 8.0345 8.0345 8.2355 8.2355 8.2563 8.2563 8.4759 8.4759 8.5001 8.5001 9.1400 9.1400 9.7125 9.7125 10.5066 10.5066 10.7860 10.7860 11.1853 11.1853 11.2739 11.2739 11.8899 11.8899 12.0867 12.0867 12.3403 12.3403 12.7342 12.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2430-0.0000 ( 6543 PWs) bands (ev): -18.0474 -18.0474 -18.0466 -18.0466 -4.7892 -4.7892 -4.7690 -4.7690 -2.9465 -2.9465 -2.8759 -2.8759 -2.7981 -2.7981 -2.7624 -2.7624 -0.1544 -0.1544 0.0821 0.0821 2.3882 2.3882 2.4147 2.4147 5.6036 5.6036 5.6109 5.6109 5.7002 5.7002 5.8531 5.8531 5.9082 5.9082 6.3972 6.3972 6.4566 6.4566 6.4663 6.4663 6.8111 6.8111 6.9156 6.9156 6.9436 6.9436 7.0485 7.0485 7.2642 7.2642 7.3868 7.3868 7.4039 7.4039 7.4285 7.4285 7.7821 7.7821 7.8294 7.8294 7.8983 7.8983 7.9189 7.9189 8.0025 8.0025 8.0264 8.0264 8.0597 8.0597 8.1322 8.1322 9.0323 9.0323 10.1163 10.1163 10.3591 10.3591 10.9966 10.9966 11.3486 11.3486 11.6974 11.6974 12.1942 12.1942 12.3564 12.3564 12.6170 12.6170 13.3140 13.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2430 0.1238 ( 6551 PWs) bands (ev): -18.0472 -18.0472 -18.0468 -18.0468 -4.7842 -4.7842 -4.7741 -4.7741 -2.9299 -2.9299 -2.8946 -2.8946 -2.7890 -2.7890 -2.7707 -2.7707 -0.0966 -0.0966 0.0216 0.0216 2.3927 2.3927 2.4066 2.4066 5.6271 5.6271 5.6734 5.6734 5.7154 5.7154 5.8185 5.8185 6.0041 6.0041 6.2699 6.2699 6.4575 6.4575 6.4635 6.4635 6.8228 6.8228 6.8693 6.8693 6.9632 6.9632 7.0144 7.0144 7.2956 7.2956 7.3580 7.3580 7.4023 7.4023 7.4092 7.4092 7.7847 7.7847 7.8068 7.8068 7.9149 7.9149 7.9233 7.9233 8.0135 8.0135 8.0236 8.0236 8.0705 8.0705 8.1055 8.1055 9.2208 9.2208 9.7071 9.7071 10.4617 10.4617 10.7505 10.7505 11.5287 11.5287 11.9293 11.9293 12.3182 12.3182 12.6391 12.6391 12.8035 12.8035 13.2442 13.2442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4468-0.0000 ( 6536 PWs) bands (ev): -18.0299 -18.0299 -18.0296 -18.0296 -4.8312 -4.8312 -4.8293 -4.8293 -3.0069 -3.0069 -2.9907 -2.9907 -2.7816 -2.7816 -2.7712 -2.7712 0.5263 0.5263 0.5915 0.5915 1.9861 1.9861 2.0659 2.0659 4.9344 4.9344 4.9423 4.9423 5.3947 5.3947 5.6919 5.6919 6.0960 6.0960 6.3348 6.3348 6.5073 6.5073 6.5135 6.5135 6.7843 6.7843 6.8764 6.8764 7.0261 7.0261 7.1881 7.1881 7.3443 7.3443 7.3700 7.3700 7.4967 7.4967 7.5818 7.5818 7.6483 7.6483 7.7009 7.7009 7.8031 7.8031 7.8193 7.8193 8.1125 8.1125 8.1542 8.1542 8.3444 8.3444 8.5394 8.5394 8.7779 8.7779 9.4355 9.4355 10.0244 10.0244 10.4861 10.4861 10.6717 10.6717 10.9123 10.9123 11.2641 11.2641 12.2154 12.2154 13.1658 13.1658 13.3089 13.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 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 k = 0.2000 0.4468 0.1238 ( 6534 PWs) bands (ev): -18.0298 -18.0298 -18.0296 -18.0296 -4.8309 -4.8309 -4.8298 -4.8298 -3.0047 -3.0047 -2.9966 -2.9966 -2.7762 -2.7762 -2.7709 -2.7709 0.5342 0.5342 0.5669 0.5669 2.0162 2.0162 2.0563 2.0563 4.9430 4.9430 4.9517 4.9517 5.4598 5.4598 5.6085 5.6085 6.1472 6.1472 6.2668 6.2668 6.5040 6.5040 6.5077 6.5077 6.8072 6.8072 6.8509 6.8509 7.0733 7.0733 7.1542 7.1542 7.3435 7.3435 7.3613 7.3613 7.5131 7.5131 7.5568 7.5568 7.6595 7.6595 7.6927 7.6927 7.8104 7.8104 7.8190 7.8190 8.1229 8.1229 8.1457 8.1457 8.3749 8.3749 8.4663 8.4663 8.8993 8.8993 9.2020 9.2020 10.1606 10.1606 10.4040 10.4040 10.7258 10.7258 10.8037 10.8037 11.6233 11.6233 12.3939 12.3939 12.6309 12.6309 13.2120 13.2120 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3684 0.0000 ( 6564 PWs) bands (ev): -18.0311 -18.0311 -18.0304 -18.0304 -4.8286 -4.8286 -4.8143 -4.8143 -2.9989 -2.9989 -2.9671 -2.9671 -2.7990 -2.7990 -2.7408 -2.7408 0.2298 0.2298 0.4621 0.4621 2.4087 2.4087 2.4380 2.4380 4.6613 4.6613 4.8763 4.8763 5.4886 5.4886 5.5634 5.5634 6.1592 6.1592 6.3351 6.3351 6.4325 6.4325 6.4875 6.4875 6.8069 6.8069 6.9274 6.9274 6.9873 6.9873 6.9951 6.9951 7.2310 7.2310 7.4017 7.4017 7.5945 7.5945 7.6974 7.6974 7.7246 7.7246 7.8015 7.8015 7.9159 7.9159 7.9362 7.9362 8.2791 8.2791 8.4116 8.4116 8.4734 8.4734 8.6562 8.6562 8.6969 8.6969 9.3495 9.3495 9.6046 9.6046 9.7333 9.7333 9.9571 9.9571 11.0347 11.0347 11.2837 11.2837 12.1892 12.1892 12.2788 12.2788 12.4825 12.4825 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 0.0418 0.0418 0.0000 0.0000 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 = 0.2000-0.3684 0.1238 ( 6538 PWs) bands (ev): -18.0309 -18.0309 -18.0306 -18.0306 -4.8253 -4.8253 -4.8177 -4.8177 -2.9912 -2.9912 -2.9746 -2.9746 -2.7850 -2.7850 -2.7559 -2.7559 0.2864 0.2864 0.4028 0.4028 2.4125 2.4125 2.4287 2.4287 4.7251 4.7251 4.8320 4.8320 5.5232 5.5232 5.5583 5.5583 6.2149 6.2149 6.3394 6.3394 6.3966 6.3966 6.4077 6.4077 6.8321 6.8321 6.8882 6.8882 6.9780 6.9780 6.9983 6.9983 7.2837 7.2837 7.3623 7.3623 7.6295 7.6295 7.6882 7.6882 7.7391 7.7391 7.7834 7.7834 7.9146 7.9146 7.9270 7.9270 8.2860 8.2860 8.3460 8.3460 8.5036 8.5036 8.5708 8.5708 8.8847 8.8847 9.1645 9.1645 9.6457 9.6457 9.7768 9.7768 10.1539 10.1539 10.7152 10.7152 11.3055 11.3055 11.6633 11.6633 12.7706 12.7706 13.0814 13.0814 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 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 k = 0.2000-0.1646-0.0000 ( 6573 PWs) bands (ev): -18.0491 -18.0491 -18.0481 -18.0481 -4.7833 -4.7833 -4.7489 -4.7489 -2.9748 -2.9748 -2.7975 -2.7975 -2.7671 -2.7671 -2.7548 -2.7548 -0.4675 -0.4675 0.0462 0.0462 2.7242 2.7242 2.9819 2.9819 4.9811 4.9811 5.0869 5.0869 5.7070 5.7070 6.0108 6.0108 6.1230 6.1230 6.2717 6.2717 6.4806 6.4806 6.5539 6.5539 6.6667 6.6667 6.7132 6.7132 6.8368 6.8368 7.0976 7.0976 7.2354 7.2354 7.3507 7.3507 7.7670 7.7670 7.8508 7.8508 7.8748 7.8748 7.9917 7.9917 8.0223 8.0223 8.0660 8.0660 8.2004 8.2004 8.3483 8.3483 8.4619 8.4619 8.4886 8.4886 8.7941 8.7941 9.7724 9.7724 9.8460 9.8460 10.5517 10.5517 10.5624 10.5624 10.7523 10.7523 11.5012 11.5012 11.7027 11.7027 11.7778 11.7778 12.8558 12.8559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1646 0.1238 ( 6582 PWs) bands (ev): -18.0489 -18.0489 -18.0483 -18.0483 -4.7747 -4.7747 -4.7573 -4.7573 -2.9372 -2.9372 -2.8518 -2.8518 -2.7619 -2.7619 -2.7526 -2.7526 -0.3411 -0.3411 -0.0854 -0.0854 2.7920 2.7920 2.9199 2.9199 4.9999 4.9999 5.0564 5.0564 5.8165 5.8165 5.9548 5.9548 6.1326 6.1326 6.2150 6.2150 6.5066 6.5066 6.5412 6.5412 6.6730 6.6730 6.7097 6.7097 6.9235 6.9235 7.0532 7.0532 7.2604 7.2604 7.3241 7.3241 7.7981 7.7981 7.8549 7.8549 7.8866 7.8866 7.9600 7.9600 8.0009 8.0009 8.0149 8.0149 8.2014 8.2014 8.2710 8.2710 8.4833 8.4833 8.5135 8.5135 9.0444 9.0444 9.6206 9.6206 9.8239 9.8239 10.0307 10.0307 10.6208 10.6208 10.6972 10.6972 11.7082 11.7082 11.8466 11.8466 12.5247 12.5247 12.5856 12.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.0784-0.0000 ( 6554 PWs) bands (ev): -18.0406 -18.0406 -18.0400 -18.0400 -4.8165 -4.8165 -4.8064 -4.8064 -3.0356 -3.0356 -3.0038 -3.0038 -2.6934 -2.6934 -2.6601 -2.6601 0.2247 0.2247 0.3044 0.3044 1.9759 1.9759 2.0242 2.0242 5.2292 5.2292 5.6781 5.6781 5.7368 5.7368 5.7644 5.7644 6.0304 6.0304 6.0993 6.0993 6.4860 6.4860 6.5586 6.5586 6.8047 6.8047 6.9376 6.9376 7.0367 7.0367 7.1295 7.1295 7.2193 7.2193 7.2759 7.2759 7.3719 7.3719 7.5801 7.5801 7.6738 7.6738 7.7017 7.7017 7.8293 7.8293 7.8427 7.8427 8.2707 8.2707 8.5582 8.5582 8.6945 8.6945 8.9209 8.9209 8.9386 8.9386 9.3859 9.3859 10.0547 10.0547 10.7730 10.7730 10.9170 10.9170 11.2198 11.2198 12.0857 12.0857 12.0990 12.0990 12.5137 12.5137 12.5597 12.5597 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.0784 0.1238 ( 6548 PWs) bands (ev): -18.0404 -18.0404 -18.0402 -18.0402 -4.8141 -4.8141 -4.8090 -4.8090 -3.0283 -3.0283 -3.0124 -3.0124 -2.6836 -2.6836 -2.6668 -2.6668 0.2383 0.2383 0.2790 0.2790 1.9934 1.9934 2.0211 2.0211 5.3472 5.3472 5.5867 5.5867 5.7264 5.7264 5.7358 5.7358 6.0473 6.0473 6.0824 6.0824 6.5033 6.5033 6.5393 6.5393 6.8263 6.8263 6.8892 6.8892 7.0637 7.0637 7.1134 7.1134 7.2279 7.2279 7.2519 7.2519 7.4272 7.4272 7.5187 7.5187 7.6997 7.6997 7.7134 7.7134 7.8329 7.8329 7.8399 7.8399 8.3180 8.3180 8.4533 8.4533 8.7467 8.7467 8.8513 8.8513 9.0176 9.0176 9.2225 9.2225 10.3407 10.3407 10.7743 10.7743 10.8984 10.8984 11.0952 11.0952 11.9521 11.9521 12.1884 12.1884 12.3846 12.3846 12.4917 12.4917 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2822-0.0000 ( 6536 PWs) bands (ev): -18.0299 -18.0299 -18.0296 -18.0296 -4.8312 -4.8312 -4.8293 -4.8293 -3.0069 -3.0069 -2.9907 -2.9907 -2.7816 -2.7816 -2.7712 -2.7712 0.5263 0.5263 0.5915 0.5915 1.9861 1.9861 2.0659 2.0659 4.9344 4.9344 4.9423 4.9423 5.3947 5.3947 5.6919 5.6919 6.0960 6.0960 6.3348 6.3348 6.5073 6.5073 6.5135 6.5135 6.7843 6.7843 6.8764 6.8764 7.0261 7.0261 7.1881 7.1881 7.3443 7.3443 7.3700 7.3700 7.4967 7.4967 7.5818 7.5818 7.6483 7.6483 7.7009 7.7009 7.8031 7.8031 7.8193 7.8193 8.1125 8.1125 8.1542 8.1542 8.3444 8.3444 8.5394 8.5394 8.7779 8.7779 9.4355 9.4355 10.0244 10.0244 10.4861 10.4861 10.6717 10.6717 10.9123 10.9123 11.2641 11.2641 12.2154 12.2154 13.1658 13.1658 13.3089 13.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 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 k = 0.4000 0.2822 0.1238 ( 6534 PWs) bands (ev): -18.0298 -18.0298 -18.0296 -18.0296 -4.8309 -4.8309 -4.8298 -4.8298 -3.0047 -3.0047 -2.9966 -2.9966 -2.7762 -2.7762 -2.7709 -2.7709 0.5342 0.5342 0.5669 0.5669 2.0162 2.0162 2.0563 2.0563 4.9430 4.9430 4.9517 4.9517 5.4598 5.4598 5.6085 5.6085 6.1472 6.1472 6.2668 6.2668 6.5040 6.5040 6.5077 6.5077 6.8072 6.8072 6.8509 6.8509 7.0733 7.0733 7.1542 7.1542 7.3435 7.3435 7.3613 7.3613 7.5131 7.5131 7.5568 7.5568 7.6595 7.6595 7.6927 7.6927 7.8104 7.8104 7.8190 7.8190 8.1229 8.1229 8.1457 8.1457 8.3749 8.3749 8.4663 8.4663 8.8993 8.8993 9.2020 9.2020 10.1606 10.1606 10.4040 10.4040 10.7258 10.7258 10.8037 10.8037 11.6233 11.6233 12.3939 12.3939 12.6309 12.6309 13.2120 13.2120 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4860-0.0000 ( 6534 PWs) bands (ev): -18.0138 -18.0138 -18.0134 -18.0134 -4.8653 -4.8653 -4.8598 -4.8598 -3.0266 -3.0266 -3.0163 -3.0163 -2.8483 -2.8483 -2.8090 -2.8090 0.8573 0.8573 0.9823 0.9823 2.3737 2.3737 2.5409 2.5409 4.0312 4.0312 4.2815 4.2815 4.7788 4.7788 5.0181 5.0181 6.1983 6.1983 6.5143 6.5143 6.5387 6.5387 6.6354 6.6354 6.7024 6.7024 6.8905 6.8905 6.9307 6.9307 7.1574 7.1574 7.4225 7.4225 7.5001 7.5001 7.5438 7.5438 7.6299 7.6299 7.6912 7.6912 7.7140 7.7140 7.7948 7.7948 7.8079 7.8079 8.1320 8.1320 8.1408 8.1408 8.1847 8.1847 8.4542 8.4542 8.4957 8.4957 9.2569 9.2569 9.3509 9.3509 9.5604 9.5604 9.9788 9.9788 10.2474 10.2474 10.6076 10.6076 11.7018 11.7018 13.0223 13.0223 13.7404 13.7404 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 0.5298 0.5298 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 = 0.4000 0.4860 0.1238 ( 6521 PWs) bands (ev): -18.0137 -18.0137 -18.0135 -18.0135 -4.8639 -4.8639 -4.8612 -4.8612 -3.0247 -3.0247 -3.0196 -3.0196 -2.8377 -2.8377 -2.8181 -2.8181 0.8885 0.8885 0.9511 0.9511 2.4087 2.4087 2.4913 2.4913 4.0905 4.0905 4.2155 4.2155 4.8544 4.8544 4.9722 4.9722 6.2810 6.2810 6.4696 6.4696 6.5244 6.5244 6.5413 6.5413 6.7749 6.7749 6.8629 6.8629 6.9934 6.9934 7.0984 7.0984 7.4330 7.4330 7.4660 7.4660 7.5783 7.5783 7.6179 7.6179 7.6837 7.6837 7.6979 7.6979 7.7969 7.7969 7.8033 7.8033 8.1369 8.1369 8.1437 8.1437 8.2058 8.2058 8.2841 8.2841 8.8793 8.8793 9.3751 9.3751 9.4230 9.4230 9.4858 9.4858 9.6615 9.6615 9.8084 9.8084 11.1123 11.1123 11.4721 11.4721 13.7381 13.7381 13.7749 13.7749 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 0.9963 0.9963 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3292-0.0000 ( 6521 PWs) bands (ev): -18.0145 -18.0145 -18.0139 -18.0139 -4.8624 -4.8624 -4.8520 -4.8520 -3.0086 -3.0086 -3.0004 -3.0004 -2.8708 -2.8708 -2.7923 -2.7923 0.5923 0.5923 0.8898 0.8898 2.7231 2.7231 3.0100 3.0100 3.9368 3.9368 4.1314 4.1314 4.7898 4.7898 4.8934 4.8934 6.1599 6.1599 6.4227 6.4227 6.4657 6.4657 6.7279 6.7279 6.8007 6.8007 6.9168 6.9168 7.0425 7.0425 7.1569 7.1569 7.3219 7.3219 7.4329 7.4329 7.5186 7.5186 7.5407 7.5407 7.6896 7.6896 7.7664 7.7664 7.8455 7.8455 7.8625 7.8625 8.2061 8.2061 8.2315 8.2315 8.2691 8.2691 8.3344 8.3344 8.7416 8.7416 8.9356 8.9356 9.0440 9.0440 9.2141 9.2141 9.6985 9.6985 10.5473 10.5473 10.9935 10.9935 11.1727 11.1727 13.0335 13.0335 13.5514 13.5514 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 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 = 0.4000-0.3292 0.1238 ( 6528 PWs) bands (ev): -18.0144 -18.0144 -18.0141 -18.0141 -4.8600 -4.8600 -4.8544 -4.8544 -3.0086 -3.0086 -3.0014 -3.0014 -2.8514 -2.8514 -2.8122 -2.8122 0.6637 0.6637 0.8122 0.8122 2.7928 2.7928 2.9351 2.9351 3.9851 3.9851 4.0851 4.0851 4.8051 4.8051 4.8581 4.8581 6.2556 6.2556 6.3868 6.3868 6.5249 6.5249 6.6542 6.6542 6.8428 6.8428 6.9101 6.9101 7.0440 7.0440 7.0903 7.0903 7.3410 7.3410 7.3998 7.3998 7.5208 7.5208 7.5480 7.5480 7.7187 7.7187 7.7655 7.7655 7.8373 7.8373 7.8545 7.8545 8.2063 8.2063 8.2339 8.2339 8.2742 8.2742 8.3141 8.3141 8.8711 8.8711 8.9332 8.9332 9.0931 9.0931 9.4137 9.4137 9.5273 9.5273 10.1516 10.1516 10.9881 10.9881 11.0540 11.0540 13.5498 13.5498 13.6109 13.6109 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 0.9277 0.9277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1254-0.0000 ( 6564 PWs) bands (ev): -18.0311 -18.0311 -18.0304 -18.0304 -4.8286 -4.8286 -4.8143 -4.8143 -2.9989 -2.9989 -2.9671 -2.9671 -2.7990 -2.7990 -2.7408 -2.7408 0.2298 0.2298 0.4621 0.4621 2.4087 2.4087 2.4380 2.4380 4.6613 4.6613 4.8763 4.8763 5.4886 5.4886 5.5634 5.5634 6.1592 6.1592 6.3351 6.3351 6.4325 6.4325 6.4875 6.4875 6.8069 6.8069 6.9274 6.9274 6.9873 6.9873 6.9951 6.9951 7.2310 7.2310 7.4017 7.4017 7.5945 7.5945 7.6974 7.6974 7.7246 7.7246 7.8015 7.8015 7.9159 7.9159 7.9362 7.9362 8.2791 8.2791 8.4116 8.4116 8.4734 8.4734 8.6562 8.6562 8.6969 8.6969 9.3495 9.3495 9.6046 9.6046 9.7333 9.7333 9.9571 9.9571 11.0347 11.0347 11.2837 11.2837 12.1892 12.1892 12.2788 12.2788 12.4825 12.4825 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 0.0418 0.0418 0.0000 0.0000 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 = 0.4000-0.1254 0.1238 ( 6538 PWs) bands (ev): -18.0309 -18.0309 -18.0306 -18.0306 -4.8253 -4.8253 -4.8177 -4.8177 -2.9912 -2.9912 -2.9746 -2.9746 -2.7850 -2.7850 -2.7559 -2.7559 0.2864 0.2864 0.4028 0.4028 2.4125 2.4125 2.4287 2.4287 4.7251 4.7251 4.8320 4.8320 5.5232 5.5232 5.5583 5.5583 6.2149 6.2149 6.3394 6.3394 6.3966 6.3966 6.4077 6.4077 6.8321 6.8321 6.8882 6.8882 6.9780 6.9780 6.9983 6.9983 7.2837 7.2837 7.3623 7.3623 7.6295 7.6295 7.6882 7.6882 7.7391 7.7391 7.7834 7.7834 7.9146 7.9146 7.9270 7.9270 8.2860 8.2860 8.3460 8.3460 8.5036 8.5036 8.5708 8.5708 8.8847 8.8847 9.1645 9.1645 9.6457 9.6457 9.7768 9.7768 10.1539 10.1539 10.7152 10.7152 11.3055 11.3055 11.6633 11.6633 12.7706 12.7706 13.0814 13.0814 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 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 the Fermi energy is 9.5620 ev ! total energy = -573.92402287 Ry Harris-Foulkes estimate = -573.92402287 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.78323572 Ry hartree contribution = 167.41818319 Ry xc contribution = -232.54059318 Ry ewald contribution = -318.01827904 Ry smearing contrib. (-TS) = -0.00009813 Ry convergence has been achieved in 12 iterations Writing output data file BaxSiNix2.save init_run : 3.00s CPU 3.10s WALL ( 1 calls) electrons : 107.53s CPU 108.66s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 2.62s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 92.05s CPU 93.02s WALL ( 12 calls) sum_band : 13.28s CPU 13.41s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.04s WALL ( 13 calls) newd : 2.23s CPU 2.25s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.37s WALL ( 650 calls) cegterg : 86.08s CPU 86.97s WALL ( 312 calls) Called by sum_band: sum_band:bec : 3.68s CPU 3.65s WALL ( 312 calls) addusdens : 1.15s CPU 1.16s WALL ( 12 calls) Called by *egterg: h_psi : 49.56s CPU 50.02s WALL ( 1482 calls) s_psi : 7.55s CPU 7.37s WALL ( 1482 calls) g_psi : 0.09s CPU 0.13s WALL ( 1144 calls) cdiaghg : 20.96s CPU 20.89s WALL ( 1456 calls) cegterg:over : 3.80s CPU 3.89s WALL ( 1144 calls) cegterg:upda : 2.87s CPU 3.08s WALL ( 1144 calls) cegterg:last : 1.43s CPU 1.55s WALL ( 359 calls) cdiaghg:chol : 1.24s CPU 1.25s WALL ( 1456 calls) cdiaghg:inve : 0.82s CPU 0.92s WALL ( 1456 calls) cdiaghg:para : 1.41s CPU 1.60s WALL ( 2912 calls) Called by h_psi: h_psi:vloc : 34.40s CPU 35.04s WALL ( 1482 calls) h_psi:vnl : 14.96s CPU 14.79s WALL ( 1482 calls) add_vuspsi : 8.16s CPU 8.23s WALL ( 1482 calls) General routines calbec : 9.07s CPU 8.75s WALL ( 1794 calls) fft : 0.09s CPU 0.11s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 37.75s CPU 38.49s WALL ( 403192 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 13.17s CPU 13.68s WALL ( 403679 calls) PWSCF : 1m55.80s CPU 1m58.60s WALL This run was terminated on: 14:11:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=