Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:28 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 33 9 2349 1566 237 Max 44 34 10 2361 1592 246 Sum 1577 1205 337 84825 56875 8649 bravais-lattice index = 14 lattice parameter (alat) = 8.7024 a.u. unit-cell volume = 1349.4226 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 240.0000 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)= 8.702358 celldm(2)= 1.090752 celldm(3)= 1.877208 celldm(4)= 0.002286 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 1.090752 0.000000 ) a(3) = ( 0.000000 0.004292 1.877203 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.916799 -0.002096 ) b(3) = ( 0.000000 0.000000 0.532708 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) H 1.00 1.00790 H( 1.00) Ga 13.00 69.72300 Ga( 1.00) No symmetry found (note: 1 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1775692), wk = 0.0222222 k( 3) = ( 0.0000000 0.1833598 -0.0004192), wk = 0.0222222 k( 4) = ( 0.0000000 0.1833598 0.1771499), wk = 0.0222222 k( 5) = ( 0.0000000 0.1833598 -0.1779884), wk = 0.0222222 k( 6) = ( 0.0000000 0.3667196 -0.0008385), wk = 0.0222222 k( 7) = ( 0.0000000 0.3667196 0.1767307), wk = 0.0222222 k( 8) = ( 0.0000000 0.3667196 -0.1784076), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.1775692), wk = 0.0222222 k( 11) = ( 0.1666667 0.1833598 -0.0004192), wk = 0.0222222 k( 12) = ( 0.1666667 0.1833598 0.1771499), wk = 0.0222222 k( 13) = ( 0.1666667 0.1833598 -0.1779884), wk = 0.0222222 k( 14) = ( 0.1666667 0.3667196 -0.0008385), wk = 0.0222222 k( 15) = ( 0.1666667 0.3667196 0.1767307), wk = 0.0222222 k( 16) = ( 0.1666667 0.3667196 -0.1784076), wk = 0.0222222 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 -0.0000000 0.1775692), wk = 0.0222222 k( 19) = ( 0.3333333 0.1833598 -0.0004192), wk = 0.0222222 k( 20) = ( 0.3333333 0.1833598 0.1771499), wk = 0.0222222 k( 21) = ( 0.3333333 0.1833598 -0.1779884), wk = 0.0222222 k( 22) = ( 0.3333333 0.3667196 -0.0008385), wk = 0.0222222 k( 23) = ( 0.3333333 0.3667196 0.1767307), wk = 0.0222222 k( 24) = ( 0.3333333 0.3667196 -0.1784076), wk = 0.0222222 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.1775692), wk = 0.0222222 k( 27) = ( -0.5000000 0.1833598 -0.0004192), wk = 0.0222222 k( 28) = ( -0.5000000 0.1833598 0.1771499), wk = 0.0222222 k( 29) = ( -0.5000000 0.1833598 -0.1779884), wk = 0.0222222 k( 30) = ( -0.5000000 0.3667196 -0.0008385), wk = 0.0222222 k( 31) = ( -0.5000000 0.3667196 0.1767307), wk = 0.0222222 k( 32) = ( -0.5000000 0.3667196 -0.1784076), wk = 0.0222222 k( 33) = ( 0.1666667 -0.0000000 -0.1775692), wk = 0.0222222 k( 34) = ( 0.1666667 -0.1833598 0.0004192), wk = 0.0222222 k( 35) = ( 0.1666667 -0.1833598 -0.1771499), wk = 0.0222222 k( 36) = ( 0.1666667 -0.1833598 0.1779884), wk = 0.0222222 k( 37) = ( 0.1666667 -0.3667196 0.0008385), wk = 0.0222222 k( 38) = ( 0.1666667 -0.3667196 -0.1767307), wk = 0.0222222 k( 39) = ( 0.1666667 -0.3667196 0.1784076), wk = 0.0222222 k( 40) = ( 0.3333333 -0.0000000 -0.1775692), wk = 0.0222222 k( 41) = ( 0.3333333 -0.1833598 0.0004192), wk = 0.0222222 k( 42) = ( 0.3333333 -0.1833598 -0.1771499), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1833598 0.1779884), wk = 0.0222222 k( 44) = ( 0.3333333 -0.3667196 0.0008385), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3667196 -0.1767307), wk = 0.0222222 k( 46) = ( 0.3333333 -0.3667196 0.1784076), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0222222 k( 12) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0222222 k( 13) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0222222 k( 14) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0222222 k( 16) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0222222 k( 17) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0222222 k( 19) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0222222 k( 21) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0222222 k( 22) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0222222 k( 24) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0222222 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 27) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 28) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 31) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 k( 33) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0222222 k( 34) = ( 0.1666667 -0.2000000 0.0000000), wk = 0.0222222 k( 35) = ( 0.1666667 -0.2000000 -0.3333333), wk = 0.0222222 k( 36) = ( 0.1666667 -0.2000000 0.3333333), wk = 0.0222222 k( 37) = ( 0.1666667 -0.4000000 -0.0000000), wk = 0.0222222 k( 38) = ( 0.1666667 -0.4000000 -0.3333333), wk = 0.0222222 k( 39) = ( 0.1666667 -0.4000000 0.3333333), wk = 0.0222222 k( 40) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0222222 k( 41) = ( 0.3333333 -0.2000000 -0.0000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0222222 k( 43) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0222222 k( 44) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0222222 k( 46) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0222222 Dense grid: 84825 G-vectors FFT dimensions: ( 45, 48, 81) Smooth grid: 56875 G-vectors FFT dimensions: ( 40, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 410, 68) NL pseudopotentials 0.49 Mb ( 205, 158) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2358) G-vector shells 0.02 Mb ( 2255) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 410, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.33 Mb ( 158, 2, 68) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.96040, renormalised to 56.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 20.4 secs total energy = -479.41669656 Ry Harris-Foulkes estimate = -479.72571401 Ry estimated scf accuracy < 0.65690524 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 2.9 total cpu time spent up to now is 31.3 secs total energy = -479.49485168 Ry Harris-Foulkes estimate = -479.54077865 Ry estimated scf accuracy < 0.06836777 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 5.4 total cpu time spent up to now is 47.1 secs total energy = -479.51490531 Ry Harris-Foulkes estimate = -479.53268724 Ry estimated scf accuracy < 0.03304639 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 3.6 total cpu time spent up to now is 60.0 secs total energy = -479.52306713 Ry Harris-Foulkes estimate = -479.52328490 Ry estimated scf accuracy < 0.00087630 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 4.3 total cpu time spent up to now is 72.8 secs total energy = -479.52327595 Ry Harris-Foulkes estimate = -479.52329068 Ry estimated scf accuracy < 0.00008474 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.0 total cpu time spent up to now is 84.4 secs total energy = -479.52330184 Ry Harris-Foulkes estimate = -479.52330024 Ry estimated scf accuracy < 0.00000574 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 97.0 secs total energy = -479.52330344 Ry Harris-Foulkes estimate = -479.52330319 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-10, avg # of iterations = 3.2 total cpu time spent up to now is 108.4 secs total energy = -479.52330352 Ry Harris-Foulkes estimate = -479.52330356 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 119.0 secs total energy = -479.52330355 Ry Harris-Foulkes estimate = -479.52330355 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.0 total cpu time spent up to now is 130.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7111 PWs) bands (ev): -22.9476 -22.9476 -22.9136 -22.9136 -10.0291 -10.0291 -10.0288 -10.0288 -10.0199 -10.0199 -10.0180 -10.0180 -9.6454 -9.6454 -9.6355 -9.6355 -9.6066 -9.6066 -9.5633 -9.5633 -9.5240 -9.5240 -9.5189 -9.5189 -9.4983 -9.4983 -9.4320 -9.4320 -7.7084 -7.7084 -7.5320 -7.5320 -7.4931 -7.4931 -7.3930 -7.3930 -3.8853 -3.8853 -3.0693 -3.0693 0.4211 0.4211 1.2870 1.2870 1.3170 1.3170 1.6900 1.6900 1.8912 1.8912 2.1904 2.1904 2.5873 2.5873 2.9164 2.9164 6.4562 6.4562 7.0512 7.0512 7.1021 7.1021 7.1260 7.1260 8.1766 8.1766 8.3083 8.3083 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 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 0.1776 ( 7107 PWs) bands (ev): -22.9475 -22.9475 -22.9137 -22.9137 -10.0295 -10.0293 -10.0285 -10.0284 -10.0201 -10.0199 -10.0182 -10.0181 -9.6760 -9.6750 -9.6172 -9.6166 -9.5976 -9.5921 -9.5616 -9.5573 -9.5226 -9.5221 -9.5202 -9.5189 -9.4892 -9.4842 -9.4514 -9.4475 -7.6910 -7.6903 -7.5346 -7.5312 -7.5160 -7.5117 -7.3951 -7.3950 -3.7903 -3.7879 -3.1488 -3.1461 0.4935 0.4978 0.9646 0.9725 1.4483 1.4550 1.6435 1.6550 1.8738 1.8861 1.9339 1.9380 2.7250 2.7354 3.1527 3.1710 6.7586 6.7622 7.1995 7.2118 7.2850 7.2879 7.6263 7.6661 7.9164 7.9582 8.2515 8.2727 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 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 0.1834-0.0004 ( 7110 PWs) bands (ev): -22.9431 -22.9431 -22.9156 -22.9156 -10.0295 -10.0292 -10.0291 -10.0280 -10.0202 -10.0194 -10.0183 -10.0177 -9.6444 -9.6378 -9.6348 -9.6288 -9.6131 -9.6010 -9.5797 -9.5490 -9.5289 -9.5258 -9.5191 -9.5167 -9.5099 -9.4948 -9.4631 -9.4421 -7.7098 -7.7095 -7.5917 -7.5739 -7.4912 -7.4862 -7.4226 -7.4106 -3.7101 -3.7040 -3.0201 -3.0143 0.5432 0.5455 0.6171 0.6232 1.2443 1.2555 1.4277 1.4421 2.1493 2.1778 2.3231 2.3361 2.7591 2.7719 2.8358 2.8487 6.5187 6.5215 7.0391 7.0429 7.2081 7.2859 7.6537 7.7073 7.7665 7.7988 7.9542 7.9567 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 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 0.1834 0.1771 ( 7123 PWs) bands (ev): -22.9430 -22.9430 -22.9156 -22.9156 -10.0294 -10.0292 -10.0291 -10.0280 -10.0203 -10.0195 -10.0185 -10.0178 -9.6693 -9.6666 -9.6180 -9.6136 -9.6037 -9.5881 -9.5758 -9.5443 -9.5283 -9.5263 -9.5184 -9.5166 -9.5036 -9.4867 -9.4761 -9.4557 -7.6991 -7.6979 -7.6042 -7.5868 -7.4894 -7.4855 -7.4248 -7.4121 -3.6444 -3.6390 -3.0582 -3.0520 0.3169 0.3185 0.7302 0.7325 1.2144 1.2366 1.4633 1.4898 2.1220 2.1606 2.2158 2.2531 2.7605 2.7679 2.9695 2.9842 6.8406 6.8896 7.0744 7.0890 7.5084 7.5647 7.6332 7.6904 7.7408 7.7619 8.2212 8.2503 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 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 0.1834-0.1780 ( 7114 PWs) bands (ev): -22.9430 -22.9430 -22.9156 -22.9156 -10.0295 -10.0291 -10.0290 -10.0281 -10.0203 -10.0196 -10.0185 -10.0177 -9.6697 -9.6653 -9.6182 -9.6137 -9.6045 -9.5877 -9.5759 -9.5445 -9.5285 -9.5263 -9.5179 -9.5170 -9.5048 -9.4867 -9.4751 -9.4551 -7.7002 -7.6988 -7.6028 -7.5855 -7.4901 -7.4857 -7.4244 -7.4119 -3.6454 -3.6401 -3.0582 -3.0519 0.3381 0.3399 0.7266 0.7299 1.1913 1.2116 1.4614 1.4890 2.0972 2.1338 2.2162 2.2558 2.8113 2.8200 2.9585 2.9682 6.8254 6.8739 7.1186 7.1294 7.4814 7.5187 7.6064 7.6290 7.7299 7.7548 8.2560 8.2824 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 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 0.3667-0.0008 ( 7110 PWs) bands (ev): -22.9326 -22.9326 -22.9219 -22.9219 -10.0297 -10.0294 -10.0284 -10.0277 -10.0199 -10.0191 -10.0184 -10.0177 -9.6369 -9.6327 -9.6247 -9.6161 -9.6085 -9.6034 -9.5965 -9.5639 -9.5246 -9.5239 -9.5170 -9.5147 -9.5116 -9.5050 -9.4975 -9.4820 -7.7140 -7.7093 -7.6634 -7.6599 -7.4852 -7.4838 -7.4455 -7.4412 -3.3171 -3.3134 -3.0256 -3.0219 0.1195 0.1197 0.3115 0.3163 1.1494 1.1513 1.5339 1.5486 2.1563 2.1709 2.2629 2.2768 2.8516 2.8537 2.9911 2.9947 6.8494 6.8820 7.0638 7.0738 7.1047 7.1244 7.3754 7.3795 7.7657 7.7969 8.6314 8.6589 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 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 0.3667 0.1767 ( 7140 PWs) bands (ev): -22.9325 -22.9325 -22.9219 -22.9219 -10.0297 -10.0294 -10.0283 -10.0279 -10.0201 -10.0193 -10.0186 -10.0179 -9.6505 -9.6389 -9.6249 -9.6151 -9.6069 -9.5907 -9.5873 -9.5716 -9.5261 -9.5224 -9.5171 -9.5149 -9.5093 -9.5033 -9.4960 -9.4875 -7.7152 -7.7098 -7.6727 -7.6692 -7.4753 -7.4743 -7.4420 -7.4379 -3.2972 -3.2932 -3.0174 -3.0144 -0.0378 -0.0373 0.3800 0.3856 1.1462 1.1478 1.5235 1.5383 2.1906 2.2078 2.2664 2.2760 2.8558 2.8614 2.9196 2.9211 6.8871 6.9058 7.0260 7.0622 7.3053 7.3383 7.8188 7.8491 8.0892 8.1345 8.7531 8.7835 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 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 0.3667-0.1784 ( 7136 PWs) bands (ev): -22.9325 -22.9325 -22.9219 -22.9219 -10.0297 -10.0293 -10.0283 -10.0280 -10.0201 -10.0193 -10.0186 -10.0178 -9.6503 -9.6378 -9.6249 -9.6149 -9.6070 -9.5929 -9.5880 -9.5704 -9.5261 -9.5224 -9.5170 -9.5148 -9.5098 -9.5033 -9.4965 -9.4863 -7.7162 -7.7111 -7.6714 -7.6680 -7.4760 -7.4739 -7.4418 -7.4376 -3.2990 -3.2950 -3.0164 -3.0135 -0.0162 -0.0154 0.3555 0.3607 1.1439 1.1470 1.5273 1.5415 2.1879 2.2063 2.2706 2.2814 2.8060 2.8078 2.9710 2.9752 6.8838 6.9012 7.0347 7.0694 7.3169 7.3523 7.8022 7.8346 8.1211 8.1656 8.6826 8.7168 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 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 ( 7131 PWs) bands (ev): -22.9424 -22.9424 -22.9130 -22.9130 -10.0292 -10.0289 -10.0286 -10.0286 -10.0189 -10.0189 -10.0172 -10.0171 -9.6541 -9.6523 -9.6339 -9.6324 -9.6115 -9.6049 -9.5724 -9.5672 -9.5240 -9.5237 -9.5198 -9.5196 -9.4975 -9.4965 -9.4463 -9.4460 -7.6985 -7.6984 -7.5979 -7.5976 -7.4883 -7.4882 -7.4453 -7.4452 -3.7243 -3.7241 -2.9839 -2.9837 0.5896 0.5899 0.9907 0.9907 1.4344 1.4355 1.6266 1.6306 1.7339 1.7388 1.7940 1.7951 2.6829 2.6846 2.8292 2.8295 6.3627 6.3634 6.9375 6.9401 7.0543 7.0546 7.6407 7.6411 8.2182 8.2195 8.4988 8.5006 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 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 0.1776 ( 7114 PWs) bands (ev): -22.9423 -22.9423 -22.9130 -22.9130 -10.0294 -10.0290 -10.0283 -10.0282 -10.0191 -10.0189 -10.0173 -10.0172 -9.6787 -9.6745 -9.6189 -9.6154 -9.6023 -9.5937 -9.5730 -9.5659 -9.5230 -9.5227 -9.5203 -9.5198 -9.4900 -9.4854 -9.4619 -9.4581 -7.6851 -7.6840 -7.6066 -7.6060 -7.4968 -7.4959 -7.4457 -7.4456 -3.6518 -3.6495 -3.0350 -3.0320 0.5756 0.5900 0.8277 0.8407 1.4039 1.4088 1.5864 1.5932 1.7351 1.7404 1.8367 1.8419 2.6290 2.6446 2.9805 2.9984 6.8986 6.9099 7.1128 7.1155 7.2079 7.2226 7.4255 7.4431 8.1626 8.1695 8.2926 8.2957 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 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 0.1834-0.0004 ( 7107 PWs) bands (ev): -22.9383 -22.9383 -22.9145 -22.9145 -10.0299 -10.0296 -10.0286 -10.0275 -10.0194 -10.0185 -10.0173 -10.0170 -9.6570 -9.6466 -9.6347 -9.6316 -9.6129 -9.6020 -9.5866 -9.5579 -9.5289 -9.5273 -9.5179 -9.5173 -9.5059 -9.4917 -9.4696 -9.4482 -7.6928 -7.6921 -7.6349 -7.6157 -7.5214 -7.5133 -7.4601 -7.4504 -3.5814 -3.5722 -2.9552 -2.9455 0.7158 0.7189 0.7495 0.7532 1.1542 1.1663 1.2043 1.2193 1.9282 1.9448 2.0276 2.0471 2.6948 2.6997 2.7561 2.7623 6.4756 6.4784 7.2389 7.2463 7.4841 7.5212 7.7703 7.7866 7.8781 7.9032 8.4944 8.5261 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 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 0.1834 0.1771 ( 7103 PWs) bands (ev): -22.9382 -22.9382 -22.9145 -22.9145 -10.0298 -10.0296 -10.0284 -10.0275 -10.0196 -10.0185 -10.0174 -10.0171 -9.6756 -9.6684 -9.6219 -9.6133 -9.6090 -9.5941 -9.5852 -9.5572 -9.5290 -9.5274 -9.5183 -9.5169 -9.5002 -9.4875 -9.4754 -9.4588 -7.6857 -7.6826 -7.6437 -7.6255 -7.5200 -7.5128 -7.4617 -7.4510 -3.5264 -3.5181 -2.9808 -2.9706 0.4791 0.4830 0.8084 0.8155 1.1645 1.1780 1.2370 1.2525 1.9141 1.9448 2.0011 2.0247 2.6730 2.6831 2.8511 2.8651 6.9236 6.9350 7.2323 7.2513 7.5481 7.5815 7.8989 7.9254 8.0056 8.0354 8.4387 8.4540 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 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 0.1834-0.1780 ( 7117 PWs) bands (ev): -22.9382 -22.9382 -22.9145 -22.9145 -10.0300 -10.0296 -10.0284 -10.0275 -10.0196 -10.0186 -10.0175 -10.0171 -9.6731 -9.6706 -9.6227 -9.6135 -9.6079 -9.5950 -9.5846 -9.5577 -9.5291 -9.5273 -9.5181 -9.5171 -9.5013 -9.4870 -9.4751 -9.4583 -7.6878 -7.6833 -7.6418 -7.6242 -7.5202 -7.5130 -7.4616 -7.4509 -3.5268 -3.5187 -2.9810 -2.9707 0.4991 0.5034 0.8048 0.8134 1.1497 1.1690 1.2204 1.2481 1.8870 1.9143 2.0154 2.0418 2.7189 2.7215 2.8314 2.8413 6.9461 6.9592 7.2594 7.2754 7.4976 7.5337 7.8336 7.8748 7.9967 8.0154 8.4482 8.4636 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 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 0.3667-0.0008 ( 7116 PWs) bands (ev): -22.9289 -22.9289 -22.9197 -22.9197 -10.0308 -10.0306 -10.0288 -10.0263 -10.0199 -10.0178 -10.0174 -10.0171 -9.6516 -9.6406 -9.6367 -9.6329 -9.6096 -9.6063 -9.5977 -9.5775 -9.5240 -9.5233 -9.5170 -9.5157 -9.5052 -9.4961 -9.4879 -9.4743 -7.7176 -7.7098 -7.6472 -7.6451 -7.5517 -7.5491 -7.4712 -7.4664 -3.2502 -3.2440 -2.9871 -2.9815 0.3014 0.3036 0.4886 0.4898 1.1623 1.1660 1.4109 1.4186 1.8412 1.8578 1.8941 1.9075 2.7371 2.7398 2.8387 2.8413 6.8299 6.8411 7.1748 7.1809 7.6506 7.6670 7.9387 7.9732 8.2834 8.2860 8.6427 8.6503 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 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 0.3667 0.1767 ( 7130 PWs) bands (ev): -22.9289 -22.9289 -22.9197 -22.9197 -10.0308 -10.0306 -10.0288 -10.0264 -10.0200 -10.0180 -10.0176 -10.0172 -9.6611 -9.6514 -9.6335 -9.6273 -9.6073 -9.6043 -9.5913 -9.5808 -9.5242 -9.5238 -9.5173 -9.5156 -9.5016 -9.4960 -9.4852 -9.4781 -7.7227 -7.7132 -7.6527 -7.6515 -7.5447 -7.5422 -7.4660 -7.4615 -3.2263 -3.2195 -2.9801 -2.9746 0.1721 0.1750 0.5105 0.5126 1.1601 1.1653 1.3869 1.3929 1.8533 1.8686 1.8942 1.9075 2.7546 2.7608 2.8259 2.8334 7.2354 7.2424 7.4192 7.4426 7.6293 7.6595 7.9922 8.0066 8.2945 8.3033 8.7302 8.7670 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 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 0.3667-0.1784 ( 7129 PWs) bands (ev): -22.9289 -22.9289 -22.9197 -22.9197 -10.0308 -10.0305 -10.0287 -10.0264 -10.0200 -10.0180 -10.0176 -10.0172 -9.6599 -9.6517 -9.6347 -9.6268 -9.6064 -9.6043 -9.5940 -9.5792 -9.5242 -9.5238 -9.5173 -9.5156 -9.5020 -9.4960 -9.4856 -9.4772 -7.7232 -7.7138 -7.6521 -7.6508 -7.5449 -7.5423 -7.4658 -7.4615 -3.2271 -3.2207 -2.9795 -2.9742 0.1918 0.1947 0.4881 0.4905 1.1530 1.1624 1.3935 1.4014 1.8525 1.8708 1.8895 1.9070 2.7323 2.7359 2.8548 2.8584 7.2408 7.2451 7.4237 7.4478 7.6234 7.6541 8.0041 8.0198 8.2673 8.2776 8.7408 8.7730 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 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 ( 7103 PWs) bands (ev): -22.9303 -22.9303 -22.9133 -22.9133 -10.0288 -10.0284 -10.0283 -10.0281 -10.0166 -10.0165 -10.0155 -10.0154 -9.6658 -9.6658 -9.6438 -9.6383 -9.6087 -9.6057 -9.5912 -9.5837 -9.5231 -9.5230 -9.5212 -9.5209 -9.4937 -9.4927 -9.4713 -9.4709 -7.7340 -7.7336 -7.6661 -7.6661 -7.5448 -7.5446 -7.4618 -7.4615 -3.3394 -3.3392 -2.8555 -2.8554 0.4759 0.4761 0.7390 0.7397 1.2441 1.2444 1.5166 1.5173 1.5577 1.5615 1.6143 1.6175 2.6842 2.6846 2.7363 2.7365 6.6435 6.6444 6.9473 6.9489 7.3537 7.3556 7.6262 7.6263 8.2434 8.2481 8.2925 8.2958 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 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 0.1776 ( 7105 PWs) bands (ev): -22.9302 -22.9302 -22.9133 -22.9133 -10.0289 -10.0285 -10.0281 -10.0280 -10.0168 -10.0166 -10.0157 -10.0155 -9.6804 -9.6751 -9.6322 -9.6287 -9.6052 -9.6007 -9.5945 -9.5866 -9.5229 -9.5226 -9.5214 -9.5211 -9.4900 -9.4871 -9.4780 -9.4757 -7.7341 -7.7331 -7.6747 -7.6739 -7.5347 -7.5341 -7.4627 -7.4624 -3.3078 -3.3062 -2.8593 -2.8565 0.3354 0.3446 0.6626 0.6636 1.3812 1.3904 1.4804 1.4818 1.5852 1.5862 1.6391 1.6400 2.5595 2.5670 2.7951 2.8044 6.8392 6.8445 7.1638 7.1673 7.5937 7.5974 7.9125 7.9229 8.2126 8.2255 8.2689 8.2799 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 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 0.1834-0.0004 ( 7103 PWs) bands (ev): -22.9274 -22.9274 -22.9136 -22.9136 -10.0313 -10.0311 -10.0269 -10.0263 -10.0177 -10.0168 -10.0156 -10.0153 -9.6760 -9.6651 -9.6525 -9.6453 -9.6114 -9.6083 -9.5904 -9.5774 -9.5284 -9.5279 -9.5179 -9.5167 -9.5001 -9.4902 -9.4745 -9.4597 -7.7337 -7.7248 -7.6635 -7.6618 -7.5820 -7.5759 -7.4807 -7.4766 -3.2701 -3.2542 -2.8643 -2.8464 0.6228 0.6362 0.7924 0.7958 1.0232 1.0238 1.1731 1.1930 1.5138 1.5170 1.7654 1.7742 2.5695 2.5708 2.6808 2.6853 6.7494 6.7549 7.3978 7.4140 7.4748 7.4887 8.1985 8.2101 8.2474 8.2776 8.7974 8.8054 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 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 0.1834 0.1771 ( 7103 PWs) bands (ev): -22.9274 -22.9274 -22.9137 -22.9137 -10.0311 -10.0310 -10.0269 -10.0264 -10.0180 -10.0169 -10.0156 -10.0154 -9.6857 -9.6755 -9.6450 -9.6374 -9.6110 -9.6075 -9.5881 -9.5786 -9.5286 -9.5278 -9.5182 -9.5169 -9.4963 -9.4904 -9.4724 -9.4643 -7.7377 -7.7270 -7.6675 -7.6656 -7.5757 -7.5684 -7.4801 -7.4759 -3.2358 -3.2210 -2.8661 -2.8479 0.5205 0.5364 0.7213 0.7280 0.9706 0.9733 1.2276 1.2455 1.5565 1.5668 1.7445 1.7543 2.5712 2.5752 2.7315 2.7393 7.1655 7.1758 7.4058 7.4181 7.7570 7.7823 8.1285 8.1434 8.2257 8.2495 8.4470 8.4680 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 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 0.1834-0.1780 ( 7099 PWs) bands (ev): -22.9274 -22.9274 -22.9137 -22.9136 -10.0312 -10.0309 -10.0269 -10.0263 -10.0179 -10.0169 -10.0157 -10.0154 -9.6822 -9.6795 -9.6445 -9.6373 -9.6110 -9.6082 -9.5875 -9.5784 -9.5286 -9.5278 -9.5182 -9.5169 -9.4970 -9.4900 -9.4724 -9.4640 -7.7381 -7.7270 -7.6671 -7.6649 -7.5758 -7.5690 -7.4801 -7.4759 -3.2353 -3.2207 -2.8663 -2.8480 0.5213 0.5380 0.7154 0.7224 0.9834 0.9871 1.2203 1.2405 1.5496 1.5603 1.7498 1.7601 2.5766 2.5793 2.7198 2.7269 7.1872 7.1968 7.4481 7.4631 7.7485 7.7784 8.1123 8.1334 8.2252 8.2445 8.4521 8.4620 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 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 0.3667-0.0008 ( 7113 PWs) bands (ev): -22.9212 -22.9212 -22.9158 -22.9158 -10.0329 -10.0317 -10.0290 -10.0264 -10.0190 -10.0171 -10.0154 -10.0150 -9.6791 -9.6742 -9.6637 -9.6612 -9.6103 -9.6066 -9.5971 -9.5905 -9.5235 -9.5229 -9.5172 -9.5158 -9.4922 -9.4855 -9.4749 -9.4663 -7.7414 -7.7316 -7.6653 -7.6599 -7.6034 -7.6015 -7.5131 -7.5082 -3.0875 -3.0766 -2.9200 -2.9099 0.6028 0.6163 0.6662 0.6783 0.9863 1.0086 1.1742 1.1778 1.4120 1.4151 1.5604 1.5631 2.5992 2.5998 2.6983 2.7017 6.8398 6.8436 6.9649 6.9708 8.4616 8.4811 8.7188 8.7476 8.8291 8.8397 9.1744 9.1971 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 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 0.3667 0.1767 ( 7101 PWs) bands (ev): -22.9211 -22.9211 -22.9158 -22.9158 -10.0328 -10.0316 -10.0289 -10.0265 -10.0189 -10.0172 -10.0155 -10.0151 -9.6855 -9.6776 -9.6658 -9.6585 -9.6112 -9.6068 -9.5937 -9.5884 -9.5240 -9.5231 -9.5174 -9.5156 -9.4886 -9.4850 -9.4725 -9.4680 -7.7458 -7.7350 -7.6613 -7.6579 -7.6069 -7.6025 -7.5100 -7.5062 -3.0596 -3.0477 -2.9104 -2.8994 0.5577 0.5768 0.6125 0.6313 0.9441 0.9707 1.1723 1.1771 1.3790 1.3872 1.5280 1.5330 2.6425 2.6477 2.7270 2.7291 7.3671 7.3829 7.4893 7.5111 8.0544 8.0720 8.2808 8.3011 8.8999 8.9359 9.0175 9.0327 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 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 0.3667-0.1784 ( 7098 PWs) bands (ev): -22.9211 -22.9211 -22.9158 -22.9158 -10.0328 -10.0316 -10.0289 -10.0265 -10.0189 -10.0172 -10.0155 -10.0151 -9.6842 -9.6782 -9.6675 -9.6576 -9.6111 -9.6073 -9.5939 -9.5875 -9.5240 -9.5231 -9.5174 -9.5156 -9.4889 -9.4848 -9.4727 -9.4676 -7.7459 -7.7351 -7.6606 -7.6577 -7.6071 -7.6033 -7.5100 -7.5062 -3.0589 -3.0479 -2.9100 -2.8998 0.5634 0.5838 0.6046 0.6255 0.9432 0.9707 1.1784 1.1846 1.3790 1.3863 1.5206 1.5242 2.6423 2.6474 2.7287 2.7301 7.3533 7.3651 7.5148 7.5289 8.1068 8.1241 8.2335 8.2529 8.8941 8.9366 9.0634 9.0850 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 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 ( 7106 PWs) bands (ev): -22.9188 -22.9188 -22.9188 -22.9188 -10.0284 -10.0284 -10.0281 -10.0281 -10.0151 -10.0151 -10.0151 -10.0151 -9.6640 -9.6640 -9.6609 -9.6609 -9.6019 -9.6019 -9.5991 -9.5991 -9.5223 -9.5223 -9.5221 -9.5221 -9.4862 -9.4862 -9.4859 -9.4859 -7.7422 -7.7422 -7.7419 -7.7419 -7.4987 -7.4987 -7.4986 -7.4986 -2.9616 -2.9616 -2.9615 -2.9615 0.3598 0.3598 0.3601 0.3601 1.4611 1.4611 1.4647 1.4647 1.5186 1.5186 1.5221 1.5221 2.6699 2.6699 2.6701 2.6701 7.2278 7.2278 7.2380 7.2380 7.4376 7.4376 7.4474 7.4474 7.8794 7.8794 7.8810 7.8810 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 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 0.1776 ( 7104 PWs) bands (ev): -22.9188 -22.9188 -22.9188 -22.9188 -10.0284 -10.0284 -10.0280 -10.0280 -10.0154 -10.0154 -10.0151 -10.0151 -9.6663 -9.6663 -9.6617 -9.6617 -9.6024 -9.6024 -9.5974 -9.5974 -9.5223 -9.5223 -9.5220 -9.5220 -9.4861 -9.4861 -9.4854 -9.4854 -7.7464 -7.7464 -7.7459 -7.7459 -7.4932 -7.4932 -7.4926 -7.4926 -2.9494 -2.9494 -2.9488 -2.9488 0.3040 0.3040 0.3082 0.3082 1.4625 1.4625 1.4662 1.4662 1.5333 1.5333 1.5379 1.5379 2.6496 2.6496 2.6522 2.6522 7.1970 7.1970 7.2030 7.2030 7.6658 7.6658 7.6724 7.6724 8.5160 8.5160 8.5361 8.5361 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 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 0.1834-0.0004 ( 7124 PWs) bands (ev): -22.9176 -22.9176 -22.9176 -22.9176 -10.0321 -10.0321 -10.0259 -10.0259 -10.0165 -10.0165 -10.0146 -10.0146 -9.6771 -9.6771 -9.6665 -9.6665 -9.6102 -9.6102 -9.5873 -9.5873 -9.5280 -9.5280 -9.5173 -9.5173 -9.4949 -9.4949 -9.4689 -9.4689 -7.7616 -7.7616 -7.7068 -7.7068 -7.5537 -7.5537 -7.4951 -7.4951 -2.9618 -2.9618 -2.9392 -2.9392 0.4603 0.4603 0.4914 0.4914 1.2006 1.2006 1.2260 1.2260 1.5338 1.5338 1.5724 1.5724 2.5945 2.5945 2.6163 2.6163 7.1277 7.1277 7.1653 7.1653 8.0510 8.0511 8.1178 8.1178 8.4025 8.4025 8.4227 8.4227 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 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 0.1834 0.1771 ( 7104 PWs) bands (ev): -22.9176 -22.9176 -22.9176 -22.9176 -10.0318 -10.0318 -10.0260 -10.0260 -10.0167 -10.0167 -10.0146 -10.0146 -9.6805 -9.6805 -9.6666 -9.6666 -9.6101 -9.6101 -9.5861 -9.5861 -9.5279 -9.5279 -9.5175 -9.5175 -9.4933 -9.4933 -9.4689 -9.4689 -7.7660 -7.7660 -7.7080 -7.7080 -7.5518 -7.5518 -7.4901 -7.4901 -2.9457 -2.9457 -2.9224 -2.9224 0.4055 0.4055 0.4277 0.4277 1.1843 1.1843 1.2125 1.2125 1.5449 1.5449 1.5759 1.5759 2.6119 2.6119 2.6371 2.6371 7.4679 7.4679 7.4993 7.4993 7.8648 7.8648 7.9085 7.9085 8.3682 8.3682 8.4312 8.4312 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 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 0.1834-0.1780 ( 7110 PWs) bands (ev): -22.9176 -22.9176 -22.9176 -22.9176 -10.0319 -10.0319 -10.0259 -10.0259 -10.0167 -10.0167 -10.0147 -10.0147 -9.6801 -9.6801 -9.6671 -9.6671 -9.6104 -9.6104 -9.5856 -9.5856 -9.5279 -9.5279 -9.5175 -9.5175 -9.4934 -9.4934 -9.4688 -9.4688 -7.7661 -7.7661 -7.7075 -7.7075 -7.5524 -7.5524 -7.4900 -7.4900 -2.9454 -2.9454 -2.9220 -2.9220 0.4027 0.4027 0.4248 0.4248 1.1901 1.1901 1.2183 1.2183 1.5461 1.5461 1.5758 1.5758 2.6031 2.6031 2.6291 2.6291 7.4779 7.4779 7.5069 7.5069 7.9259 7.9259 7.9648 7.9648 8.3827 8.3827 8.4478 8.4478 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 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 0.3667-0.0008 ( 7092 PWs) bands (ev): -22.9156 -22.9156 -22.9156 -22.9156 -10.0329 -10.0329 -10.0282 -10.0282 -10.0175 -10.0175 -10.0141 -10.0141 -9.6910 -9.6910 -9.6795 -9.6795 -9.6081 -9.6081 -9.5945 -9.5945 -9.5230 -9.5230 -9.5162 -9.5162 -9.4846 -9.4846 -9.4671 -9.4671 -7.7523 -7.7523 -7.7140 -7.7140 -7.5710 -7.5710 -7.5309 -7.5309 -2.9409 -2.9409 -2.9264 -2.9264 0.5558 0.5558 0.5742 0.5742 1.0693 1.0693 1.1051 1.1051 1.3631 1.3632 1.4012 1.4012 2.6585 2.6585 2.6744 2.6744 6.7706 6.7706 6.7809 6.7809 8.9305 8.9305 8.9613 8.9613 9.0794 9.0794 9.1243 9.1243 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 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 0.3667 0.1767 ( 7082 PWs) bands (ev): -22.9156 -22.9156 -22.9156 -22.9156 -10.0327 -10.0327 -10.0284 -10.0284 -10.0176 -10.0176 -10.0142 -10.0142 -9.6950 -9.6950 -9.6802 -9.6802 -9.6093 -9.6093 -9.5912 -9.5912 -9.5234 -9.5234 -9.5162 -9.5162 -9.4821 -9.4821 -9.4668 -9.4668 -7.7538 -7.7538 -7.7117 -7.7117 -7.5741 -7.5741 -7.5304 -7.5304 -2.9215 -2.9215 -2.9030 -2.9030 0.5331 0.5331 0.5481 0.5481 1.0404 1.0404 1.0758 1.0758 1.3206 1.3206 1.3520 1.3520 2.6773 2.6773 2.6953 2.6953 7.3590 7.3590 7.3813 7.3813 8.3298 8.3298 8.3721 8.3721 9.0608 9.0608 9.0997 9.0997 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 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 0.3667-0.1784 ( 7090 PWs) bands (ev): -22.9156 -22.9156 -22.9156 -22.9156 -10.0327 -10.0327 -10.0284 -10.0284 -10.0175 -10.0175 -10.0142 -10.0142 -9.6948 -9.6948 -9.6804 -9.6804 -9.6095 -9.6095 -9.5909 -9.5909 -9.5234 -9.5234 -9.5162 -9.5162 -9.4821 -9.4821 -9.4667 -9.4667 -7.7539 -7.7539 -7.7113 -7.7113 -7.5746 -7.5746 -7.5303 -7.5303 -2.9213 -2.9213 -2.9027 -2.9027 0.5307 0.5307 0.5457 0.5457 1.0493 1.0493 1.0862 1.0862 1.3125 1.3125 1.3432 1.3432 2.6766 2.6766 2.6957 2.6957 7.3642 7.3642 7.3843 7.3843 8.3531 8.3531 8.3937 8.3937 9.0600 9.0600 9.1035 9.1035 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 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 = 0.1667-0.0000-0.1776 ( 7114 PWs) bands (ev): -22.9423 -22.9423 -22.9130 -22.9130 -10.0294 -10.0290 -10.0283 -10.0282 -10.0191 -10.0189 -10.0173 -10.0172 -9.6787 -9.6745 -9.6189 -9.6154 -9.6023 -9.5937 -9.5730 -9.5659 -9.5230 -9.5227 -9.5203 -9.5198 -9.4900 -9.4854 -9.4619 -9.4581 -7.6851 -7.6840 -7.6066 -7.6060 -7.4968 -7.4959 -7.4457 -7.4456 -3.6518 -3.6495 -3.0350 -3.0320 0.5756 0.5900 0.8277 0.8407 1.4039 1.4088 1.5864 1.5932 1.7351 1.7404 1.8367 1.8419 2.6290 2.6446 2.9805 2.9984 6.8986 6.9099 7.1128 7.1155 7.2079 7.2226 7.4255 7.4431 8.1626 8.1695 8.2926 8.2956 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 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 = 0.1667-0.1834 0.0004 ( 7107 PWs) bands (ev): -22.9383 -22.9383 -22.9145 -22.9145 -10.0299 -10.0296 -10.0286 -10.0275 -10.0194 -10.0185 -10.0173 -10.0170 -9.6570 -9.6466 -9.6347 -9.6316 -9.6129 -9.6020 -9.5866 -9.5579 -9.5289 -9.5273 -9.5179 -9.5173 -9.5059 -9.4917 -9.4696 -9.4482 -7.6928 -7.6921 -7.6349 -7.6157 -7.5214 -7.5133 -7.4601 -7.4504 -3.5814 -3.5722 -2.9552 -2.9455 0.7158 0.7189 0.7495 0.7532 1.1542 1.1663 1.2043 1.2193 1.9282 1.9448 2.0276 2.0471 2.6948 2.6997 2.7561 2.7623 6.4756 6.4784 7.2389 7.2463 7.4841 7.5212 7.7703 7.7866 7.8781 7.9032 8.4945 8.5260 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 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 = 0.1667-0.1834-0.1771 ( 7103 PWs) bands (ev): -22.9382 -22.9382 -22.9145 -22.9145 -10.0298 -10.0296 -10.0284 -10.0275 -10.0196 -10.0185 -10.0174 -10.0171 -9.6756 -9.6684 -9.6219 -9.6133 -9.6090 -9.5941 -9.5852 -9.5572 -9.5290 -9.5274 -9.5183 -9.5169 -9.5002 -9.4875 -9.4754 -9.4588 -7.6857 -7.6826 -7.6437 -7.6255 -7.5200 -7.5128 -7.4617 -7.4510 -3.5264 -3.5181 -2.9808 -2.9706 0.4791 0.4830 0.8084 0.8155 1.1645 1.1780 1.2370 1.2525 1.9141 1.9448 2.0011 2.0247 2.6730 2.6831 2.8511 2.8651 6.9236 6.9350 7.2323 7.2513 7.5481 7.5815 7.8989 7.9254 8.0056 8.0354 8.4386 8.4540 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 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 = 0.1667-0.1834 0.1780 ( 7117 PWs) bands (ev): -22.9382 -22.9382 -22.9145 -22.9145 -10.0300 -10.0296 -10.0284 -10.0275 -10.0196 -10.0186 -10.0175 -10.0171 -9.6731 -9.6706 -9.6227 -9.6135 -9.6079 -9.5950 -9.5846 -9.5577 -9.5291 -9.5273 -9.5181 -9.5171 -9.5013 -9.4870 -9.4751 -9.4583 -7.6878 -7.6833 -7.6418 -7.6242 -7.5202 -7.5130 -7.4616 -7.4509 -3.5268 -3.5187 -2.9810 -2.9707 0.4991 0.5034 0.8048 0.8134 1.1497 1.1690 1.2204 1.2481 1.8870 1.9143 2.0154 2.0418 2.7189 2.7215 2.8314 2.8413 6.9461 6.9592 7.2594 7.2754 7.4976 7.5337 7.8336 7.8748 7.9967 8.0154 8.4482 8.4636 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 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 = 0.1667-0.3667 0.0008 ( 7116 PWs) bands (ev): -22.9289 -22.9289 -22.9197 -22.9197 -10.0308 -10.0306 -10.0288 -10.0263 -10.0199 -10.0178 -10.0174 -10.0171 -9.6516 -9.6406 -9.6367 -9.6329 -9.6096 -9.6063 -9.5977 -9.5775 -9.5240 -9.5233 -9.5170 -9.5157 -9.5052 -9.4961 -9.4879 -9.4743 -7.7176 -7.7098 -7.6472 -7.6451 -7.5517 -7.5491 -7.4712 -7.4664 -3.2502 -3.2440 -2.9871 -2.9815 0.3014 0.3036 0.4886 0.4898 1.1623 1.1660 1.4109 1.4186 1.8412 1.8578 1.8941 1.9075 2.7371 2.7398 2.8387 2.8413 6.8299 6.8411 7.1748 7.1809 7.6506 7.6670 7.9387 7.9732 8.2834 8.2860 8.6427 8.6503 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 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 = 0.1667-0.3667-0.1767 ( 7130 PWs) bands (ev): -22.9289 -22.9289 -22.9197 -22.9197 -10.0308 -10.0306 -10.0288 -10.0264 -10.0200 -10.0180 -10.0176 -10.0172 -9.6611 -9.6514 -9.6335 -9.6273 -9.6073 -9.6043 -9.5913 -9.5808 -9.5242 -9.5238 -9.5173 -9.5156 -9.5016 -9.4960 -9.4852 -9.4781 -7.7227 -7.7132 -7.6527 -7.6515 -7.5447 -7.5422 -7.4660 -7.4615 -3.2263 -3.2195 -2.9801 -2.9746 0.1721 0.1750 0.5105 0.5126 1.1601 1.1653 1.3869 1.3929 1.8533 1.8686 1.8942 1.9075 2.7546 2.7608 2.8259 2.8334 7.2354 7.2424 7.4192 7.4426 7.6293 7.6595 7.9922 8.0066 8.2945 8.3033 8.7303 8.7670 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 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 = 0.1667-0.3667 0.1784 ( 7129 PWs) bands (ev): -22.9289 -22.9289 -22.9197 -22.9197 -10.0308 -10.0305 -10.0287 -10.0264 -10.0200 -10.0180 -10.0176 -10.0172 -9.6599 -9.6517 -9.6347 -9.6268 -9.6064 -9.6043 -9.5940 -9.5792 -9.5242 -9.5238 -9.5173 -9.5156 -9.5020 -9.4960 -9.4856 -9.4772 -7.7232 -7.7138 -7.6521 -7.6508 -7.5449 -7.5423 -7.4658 -7.4615 -3.2271 -3.2207 -2.9795 -2.9742 0.1918 0.1947 0.4881 0.4905 1.1530 1.1624 1.3935 1.4014 1.8525 1.8708 1.8895 1.9070 2.7323 2.7359 2.8548 2.8584 7.2408 7.2451 7.4237 7.4478 7.6234 7.6541 8.0041 8.0198 8.2673 8.2776 8.7409 8.7730 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 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 = 0.3333-0.0000-0.1776 ( 7105 PWs) bands (ev): -22.9302 -22.9302 -22.9133 -22.9133 -10.0289 -10.0285 -10.0281 -10.0280 -10.0168 -10.0166 -10.0157 -10.0155 -9.6804 -9.6751 -9.6322 -9.6287 -9.6052 -9.6007 -9.5945 -9.5866 -9.5229 -9.5226 -9.5214 -9.5211 -9.4900 -9.4871 -9.4780 -9.4757 -7.7341 -7.7331 -7.6747 -7.6739 -7.5347 -7.5341 -7.4627 -7.4624 -3.3078 -3.3062 -2.8593 -2.8565 0.3354 0.3446 0.6626 0.6636 1.3812 1.3904 1.4804 1.4818 1.5852 1.5862 1.6391 1.6400 2.5595 2.5670 2.7951 2.8044 6.8392 6.8445 7.1638 7.1673 7.5937 7.5974 7.9125 7.9229 8.2126 8.2255 8.2689 8.2799 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 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 = 0.3333-0.1834 0.0004 ( 7103 PWs) bands (ev): -22.9274 -22.9274 -22.9136 -22.9136 -10.0313 -10.0311 -10.0269 -10.0263 -10.0177 -10.0168 -10.0156 -10.0153 -9.6760 -9.6651 -9.6525 -9.6453 -9.6114 -9.6083 -9.5904 -9.5774 -9.5284 -9.5279 -9.5179 -9.5167 -9.5001 -9.4902 -9.4745 -9.4597 -7.7337 -7.7248 -7.6635 -7.6618 -7.5820 -7.5759 -7.4807 -7.4766 -3.2701 -3.2542 -2.8643 -2.8464 0.6228 0.6362 0.7924 0.7958 1.0232 1.0238 1.1731 1.1930 1.5138 1.5170 1.7654 1.7742 2.5695 2.5708 2.6808 2.6853 6.7494 6.7549 7.3978 7.4140 7.4748 7.4887 8.1985 8.2101 8.2474 8.2776 8.7974 8.8054 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 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 = 0.3333-0.1834-0.1771 ( 7103 PWs) bands (ev): -22.9274 -22.9274 -22.9137 -22.9137 -10.0311 -10.0310 -10.0269 -10.0264 -10.0180 -10.0169 -10.0156 -10.0154 -9.6857 -9.6755 -9.6450 -9.6374 -9.6110 -9.6075 -9.5881 -9.5786 -9.5286 -9.5278 -9.5182 -9.5169 -9.4963 -9.4904 -9.4724 -9.4643 -7.7377 -7.7270 -7.6675 -7.6656 -7.5757 -7.5684 -7.4801 -7.4759 -3.2358 -3.2210 -2.8661 -2.8479 0.5205 0.5364 0.7213 0.7280 0.9706 0.9733 1.2276 1.2455 1.5565 1.5668 1.7445 1.7543 2.5712 2.5752 2.7315 2.7393 7.1655 7.1758 7.4058 7.4181 7.7570 7.7823 8.1285 8.1434 8.2257 8.2495 8.4470 8.4680 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 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 = 0.3333-0.1834 0.1780 ( 7099 PWs) bands (ev): -22.9274 -22.9274 -22.9137 -22.9136 -10.0312 -10.0309 -10.0269 -10.0263 -10.0179 -10.0169 -10.0157 -10.0154 -9.6822 -9.6795 -9.6445 -9.6373 -9.6110 -9.6082 -9.5875 -9.5784 -9.5286 -9.5278 -9.5182 -9.5169 -9.4970 -9.4900 -9.4724 -9.4640 -7.7381 -7.7270 -7.6671 -7.6649 -7.5758 -7.5690 -7.4801 -7.4759 -3.2353 -3.2207 -2.8663 -2.8480 0.5213 0.5380 0.7154 0.7224 0.9834 0.9871 1.2203 1.2405 1.5496 1.5603 1.7498 1.7601 2.5766 2.5793 2.7198 2.7269 7.1872 7.1968 7.4481 7.4631 7.7485 7.7784 8.1123 8.1334 8.2252 8.2445 8.4521 8.4620 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 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 = 0.3333-0.3667 0.0008 ( 7113 PWs) bands (ev): -22.9212 -22.9212 -22.9158 -22.9158 -10.0329 -10.0317 -10.0290 -10.0264 -10.0190 -10.0171 -10.0154 -10.0150 -9.6791 -9.6742 -9.6637 -9.6612 -9.6103 -9.6066 -9.5971 -9.5905 -9.5235 -9.5229 -9.5172 -9.5158 -9.4922 -9.4855 -9.4749 -9.4663 -7.7414 -7.7316 -7.6653 -7.6599 -7.6034 -7.6015 -7.5131 -7.5082 -3.0875 -3.0766 -2.9200 -2.9099 0.6028 0.6163 0.6662 0.6783 0.9863 1.0086 1.1742 1.1778 1.4120 1.4151 1.5604 1.5631 2.5992 2.5998 2.6983 2.7017 6.8398 6.8436 6.9649 6.9708 8.4616 8.4811 8.7188 8.7476 8.8291 8.8397 9.1744 9.1971 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 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 = 0.3333-0.3667-0.1767 ( 7101 PWs) bands (ev): -22.9211 -22.9211 -22.9158 -22.9158 -10.0328 -10.0316 -10.0289 -10.0265 -10.0189 -10.0172 -10.0155 -10.0151 -9.6855 -9.6776 -9.6658 -9.6585 -9.6112 -9.6068 -9.5937 -9.5884 -9.5240 -9.5231 -9.5174 -9.5156 -9.4886 -9.4850 -9.4725 -9.4680 -7.7458 -7.7350 -7.6613 -7.6579 -7.6069 -7.6025 -7.5100 -7.5062 -3.0596 -3.0477 -2.9104 -2.8994 0.5577 0.5768 0.6125 0.6313 0.9441 0.9707 1.1723 1.1771 1.3790 1.3872 1.5280 1.5330 2.6425 2.6477 2.7270 2.7291 7.3671 7.3829 7.4893 7.5111 8.0544 8.0720 8.2808 8.3011 8.8999 8.9359 9.0175 9.0327 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 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 = 0.3333-0.3667 0.1784 ( 7098 PWs) bands (ev): -22.9211 -22.9211 -22.9158 -22.9158 -10.0328 -10.0316 -10.0289 -10.0265 -10.0189 -10.0172 -10.0155 -10.0151 -9.6842 -9.6782 -9.6675 -9.6576 -9.6111 -9.6073 -9.5939 -9.5875 -9.5240 -9.5231 -9.5174 -9.5156 -9.4889 -9.4848 -9.4727 -9.4676 -7.7459 -7.7351 -7.6606 -7.6577 -7.6071 -7.6033 -7.5100 -7.5062 -3.0589 -3.0479 -2.9100 -2.8998 0.5634 0.5838 0.6046 0.6255 0.9432 0.9707 1.1784 1.1846 1.3790 1.3863 1.5206 1.5242 2.6423 2.6474 2.7287 2.7301 7.3533 7.3651 7.5148 7.5289 8.1068 8.1241 8.2335 8.2529 8.8941 8.9366 9.0635 9.0850 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 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 5.1994 ev ! total energy = -479.52330355 Ry Harris-Foulkes estimate = -479.52330355 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -297.38566606 Ry hartree contribution = 182.22566117 Ry xc contribution = -134.61305814 Ry ewald contribution = -229.75024052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaGaH5.save init_run : 7.64s CPU 4.11s WALL ( 1 calls) electrons : 234.39s CPU 124.19s WALL ( 1 calls) Called by init_run: wfcinit : 6.33s CPU 3.30s WALL ( 1 calls) potinit : 0.22s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 202.06s CPU 106.76s WALL ( 10 calls) sum_band : 28.78s CPU 15.36s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.09s CPU 0.05s WALL ( 11 calls) newd : 3.59s CPU 2.08s WALL ( 11 calls) mix_rho : 0.09s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.42s WALL ( 966 calls) cegterg : 194.21s CPU 102.76s WALL ( 460 calls) Called by sum_band: sum_band:bec : 7.21s CPU 3.65s WALL ( 460 calls) addusdens : 1.32s CPU 0.89s WALL ( 10 calls) Called by *egterg: h_psi : 108.36s CPU 57.78s WALL ( 2166 calls) s_psi : 9.99s CPU 5.02s WALL ( 2166 calls) g_psi : 0.26s CPU 0.14s WALL ( 1660 calls) cdiaghg : 54.88s CPU 28.95s WALL ( 2120 calls) cegterg:over : 10.02s CPU 5.06s WALL ( 1660 calls) cegterg:upda : 7.38s CPU 3.86s WALL ( 1660 calls) cegterg:last : 2.26s CPU 1.28s WALL ( 460 calls) cdiaghg:chol : 2.96s CPU 1.61s WALL ( 2120 calls) cdiaghg:inve : 1.79s CPU 1.03s WALL ( 2120 calls) cdiaghg:para : 3.58s CPU 1.78s WALL ( 4240 calls) Called by h_psi: h_psi:vloc : 87.20s CPU 46.90s WALL ( 2166 calls) h_psi:vnl : 20.68s CPU 10.63s WALL ( 2166 calls) add_vuspsi : 12.05s CPU 6.15s WALL ( 2166 calls) General routines calbec : 11.49s CPU 5.99s WALL ( 2626 calls) fft : 0.32s CPU 0.18s WALL ( 325 calls) ffts : 0.07s CPU 0.03s WALL ( 84 calls) fftw : 96.37s CPU 51.70s WALL ( 417404 calls) interpolate : 0.11s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 49.68s CPU 26.32s WALL ( 417813 calls) PWSCF : 4m 8.08s CPU 2m15.87s WALL This run was terminated on: 14:56:44 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=