Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 30 8 1627 1197 185 Max 37 31 9 1630 1217 193 Sum 2635 2161 633 117229 86999 13571 bravais-lattice index = 14 lattice parameter (alat) = 12.4934 a.u. unit-cell volume = 1822.5254 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.493361 celldm(2)= 1.000000 celldm(3)= 1.135482 celldm(4)= 0.159069 celldm(5)= 0.159069 celldm(6)= -0.496743 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.496743 0.867898 0.000000 ) a(3) = ( 0.180619 0.311489 1.076880 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.572352 -0.333279 ) b(2) = ( 0.000000 1.152210 -0.333279 ) b(3) = ( 0.000000 0.000000 0.928609 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Br 7.00 79.90400 Br( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2321522), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4643044), wk = 0.0100000 k( 4) = ( 0.0000000 0.2304419 -0.0666557), wk = 0.0200000 k( 5) = ( 0.0000000 0.2304419 0.1654965), wk = 0.0200000 k( 6) = ( 0.0000000 0.2304419 -0.5309602), wk = 0.0200000 k( 7) = ( 0.0000000 0.2304419 -0.2988080), wk = 0.0200000 k( 8) = ( 0.0000000 0.4608838 -0.1333115), wk = 0.0200000 k( 9) = ( 0.0000000 0.4608838 0.0988407), wk = 0.0200000 k( 10) = ( 0.0000000 0.4608838 -0.5976159), wk = 0.0200000 k( 11) = ( 0.0000000 0.4608838 -0.3654637), wk = 0.0200000 k( 12) = ( 0.2000000 0.1144704 -0.0666557), wk = 0.0200000 k( 13) = ( 0.2000000 0.1144704 0.1654965), wk = 0.0200000 k( 14) = ( 0.2000000 0.1144704 -0.5309602), wk = 0.0200000 k( 15) = ( 0.2000000 0.1144704 -0.2988080), wk = 0.0200000 k( 16) = ( 0.2000000 0.3449123 -0.1333115), wk = 0.0200000 k( 17) = ( 0.2000000 0.3449123 0.0988407), wk = 0.0200000 k( 18) = ( 0.2000000 0.3449123 -0.5976159), wk = 0.0200000 k( 19) = ( 0.2000000 0.3449123 -0.3654637), wk = 0.0200000 k( 20) = ( 0.2000000 0.5753542 -0.1999672), wk = 0.0200000 k( 21) = ( 0.2000000 0.5753542 0.0321850), wk = 0.0200000 k( 22) = ( 0.2000000 0.5753542 -0.6642717), wk = 0.0200000 k( 23) = ( 0.2000000 0.5753542 -0.4321195), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3464134 0.0666557), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3464134 0.2988080), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3464134 -0.3976487), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3464134 -0.1654965), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1159715 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1159715 0.2321522), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1159715 -0.4643044), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1159715 -0.2321522), wk = 0.0200000 k( 32) = ( 0.4000000 0.2289408 -0.1333115), wk = 0.0200000 k( 33) = ( 0.4000000 0.2289408 0.0988407), wk = 0.0200000 k( 34) = ( 0.4000000 0.2289408 -0.5976159), wk = 0.0200000 k( 35) = ( 0.4000000 0.2289408 -0.3654637), wk = 0.0200000 k( 36) = ( 0.4000000 0.4593827 -0.1999672), wk = 0.0200000 k( 37) = ( 0.4000000 0.4593827 0.0321850), wk = 0.0200000 k( 38) = ( 0.4000000 0.4593827 -0.6642717), wk = 0.0200000 k( 39) = ( 0.4000000 0.4593827 -0.4321195), wk = 0.0200000 k( 40) = ( 0.4000000 0.6898247 -0.2666230), wk = 0.0200000 k( 41) = ( 0.4000000 0.6898247 -0.0344708), wk = 0.0200000 k( 42) = ( 0.4000000 0.6898247 -0.7309274), wk = 0.0200000 k( 43) = ( 0.4000000 0.6898247 -0.4987752), wk = 0.0200000 k( 44) = ( 0.4000000 -0.2319430 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.2319430 0.2321522), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2319430 -0.4643044), wk = 0.0200000 k( 47) = ( 0.4000000 -0.2319430 -0.2321522), wk = 0.0200000 k( 48) = ( 0.4000000 -0.0015011 -0.0666557), wk = 0.0200000 k( 49) = ( 0.4000000 -0.0015011 0.1654965), wk = 0.0200000 k( 50) = ( 0.4000000 -0.0015011 -0.5309602), wk = 0.0200000 k( 51) = ( 0.4000000 -0.0015011 -0.2988080), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 117229 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 86999 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 308, 60) NL pseudopotentials 0.36 Mb ( 154, 152) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1628) G-vector shells 0.01 Mb ( 1548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 308, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.28 Mb ( 152, 2, 60) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 49.99875, renormalised to 50.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 2.8 total cpu time spent up to now is 36.4 secs total energy = -202.22877793 Ry Harris-Foulkes estimate = -202.26881124 Ry estimated scf accuracy < 0.11543269 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.4 secs total energy = -202.24152895 Ry Harris-Foulkes estimate = -202.24430852 Ry estimated scf accuracy < 0.00827090 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 8.1 total cpu time spent up to now is 71.6 secs total energy = -202.24267796 Ry Harris-Foulkes estimate = -202.24340071 Ry estimated scf accuracy < 0.00156864 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 4.4 total cpu time spent up to now is 88.6 secs total energy = -202.24295182 Ry Harris-Foulkes estimate = -202.24333528 Ry estimated scf accuracy < 0.00082475 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.1 total cpu time spent up to now is 101.7 secs total energy = -202.24312913 Ry Harris-Foulkes estimate = -202.24313819 Ry estimated scf accuracy < 0.00002155 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 2.1 total cpu time spent up to now is 114.9 secs total energy = -202.24313546 Ry Harris-Foulkes estimate = -202.24313664 Ry estimated scf accuracy < 0.00000291 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 128.0 secs total energy = -202.24313619 Ry Harris-Foulkes estimate = -202.24313614 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 141.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10883 PWs) bands (ev): -13.7801 -13.7801 -13.4630 -13.4630 -12.7803 -12.7803 -12.7628 -12.7628 -12.7355 -12.7355 -12.7237 -12.7237 -6.6697 -6.6697 -5.1075 -5.1075 -2.9628 -2.9628 -2.8119 -2.8119 -2.6663 -2.6663 -2.5872 -2.5872 -2.3675 -2.3675 -0.6300 -0.6300 -0.5983 -0.5983 -0.4900 -0.4900 -0.4399 -0.4399 -0.2065 -0.2065 -0.1609 -0.1609 -0.1122 -0.1122 0.0876 0.0876 0.2510 0.2510 0.3846 0.3846 0.4445 0.4445 0.5422 0.5422 5.3669 5.3669 5.5705 5.5705 5.7707 5.7707 5.8455 5.8455 7.4325 7.4325 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 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 0.2322 ( 10874 PWs) bands (ev): -13.7438 -13.7438 -13.5049 -13.5049 -12.7822 -12.7822 -12.7608 -12.7608 -12.7335 -12.7335 -12.7260 -12.7260 -6.6220 -6.6220 -5.1449 -5.1449 -2.9773 -2.9773 -2.8464 -2.8464 -2.5828 -2.5828 -2.5358 -2.5358 -2.3642 -2.3642 -0.8493 -0.8493 -0.6409 -0.6409 -0.5482 -0.5482 -0.4458 -0.4458 -0.3179 -0.3179 -0.2027 -0.2027 -0.0738 -0.0738 0.1429 0.1429 0.2662 0.2662 0.4154 0.4154 0.5463 0.5463 0.7039 0.7039 5.2331 5.2331 5.6391 5.6391 5.6768 5.6768 5.8268 5.8268 7.4615 7.4615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4643 ( 10864 PWs) bands (ev): -13.6856 -13.6856 -13.5687 -13.5687 -12.7840 -12.7840 -12.7584 -12.7584 -12.7317 -12.7317 -12.7287 -12.7287 -6.5716 -6.5716 -5.1858 -5.1858 -2.9905 -2.9905 -2.8309 -2.8309 -2.5847 -2.5847 -2.4830 -2.4830 -2.3067 -2.3067 -1.1547 -1.1547 -0.5973 -0.5973 -0.5614 -0.5614 -0.4528 -0.4528 -0.3306 -0.3306 -0.1709 -0.1709 -0.1263 -0.1263 0.1363 0.1363 0.2604 0.2604 0.3915 0.3915 0.5690 0.5690 0.9440 0.9440 5.0386 5.0386 5.5932 5.5932 5.7663 5.7663 5.8429 5.8429 7.3034 7.5752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2304-0.0667 ( 10862 PWs) bands (ev): -13.7402 -13.7402 -13.4430 -13.4430 -12.8125 -12.8125 -12.7864 -12.7864 -12.7553 -12.7553 -12.7354 -12.7354 -6.6234 -6.6234 -5.1070 -5.1070 -2.9181 -2.9181 -2.7758 -2.7758 -2.6293 -2.6293 -2.5162 -2.5162 -2.3145 -2.3145 -0.7949 -0.7949 -0.6780 -0.6780 -0.5250 -0.5250 -0.4462 -0.4462 -0.2701 -0.2701 -0.1812 -0.1812 0.0186 0.0186 0.1045 0.1045 0.1742 0.1742 0.3623 0.3623 0.4147 0.4147 0.4946 0.4946 5.4312 5.4312 5.6653 5.6653 5.7555 5.7555 6.0739 6.0739 7.2639 7.2639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2304 0.1655 ( 10874 PWs) bands (ev): -13.7224 -13.7224 -13.4631 -13.4631 -12.8078 -12.8078 -12.7852 -12.7852 -12.7647 -12.7647 -12.7323 -12.7323 -6.6243 -6.6243 -5.0851 -5.0851 -2.9842 -2.9842 -2.8007 -2.8007 -2.5127 -2.5127 -2.4859 -2.4859 -2.2974 -2.2974 -0.8608 -0.8608 -0.7958 -0.7958 -0.6534 -0.6534 -0.3467 -0.3467 -0.2846 -0.2846 -0.1594 -0.1594 -0.0529 -0.0529 0.0896 0.0896 0.1537 0.1537 0.3947 0.3947 0.4668 0.4668 0.6624 0.6624 5.4002 5.4002 5.4975 5.4975 5.8018 5.8018 6.0029 6.0029 7.3098 7.3098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2304-0.5310 ( 10875 PWs) bands (ev): -13.6634 -13.6634 -13.5284 -13.5284 -12.8128 -12.8128 -12.7938 -12.7938 -12.7512 -12.7512 -12.7323 -12.7323 -6.5657 -6.5657 -5.1361 -5.1361 -2.9663 -2.9663 -2.8056 -2.8056 -2.5159 -2.5159 -2.4333 -2.4333 -2.2578 -2.2578 -1.1125 -1.1125 -0.7720 -0.7720 -0.6557 -0.6557 -0.4005 -0.4005 -0.3137 -0.3137 -0.1913 -0.1913 -0.0879 -0.0879 0.0966 0.0966 0.1911 0.1911 0.3527 0.3527 0.5067 0.5067 0.9140 0.9140 5.2614 5.2614 5.5770 5.5770 5.7003 5.7003 5.9947 5.9947 7.3726 7.3726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2304-0.2988 ( 10874 PWs) bands (ev): -13.6938 -13.6938 -13.4957 -13.4957 -12.8197 -12.8197 -12.7862 -12.7862 -12.7527 -12.7527 -12.7312 -12.7312 -6.5640 -6.5640 -5.1588 -5.1588 -2.9182 -2.9182 -2.7782 -2.7782 -2.5828 -2.5828 -2.4931 -2.4931 -2.2947 -2.2947 -0.9428 -0.9428 -0.6752 -0.6752 -0.5411 -0.5411 -0.4892 -0.4892 -0.3844 -0.3844 -0.2214 -0.2214 -0.1019 -0.1019 0.0920 0.0920 0.2107 0.2107 0.3528 0.3528 0.4741 0.4741 0.8331 0.8331 5.2406 5.2406 5.6530 5.6530 5.8409 5.8409 6.0393 6.0393 7.3536 7.3536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4609-0.1333 ( 10864 PWs) bands (ev): -13.6643 -13.6643 -13.4097 -13.4097 -12.8941 -12.8941 -12.8001 -12.8001 -12.7935 -12.7935 -12.7557 -12.7557 -6.5429 -6.5429 -5.1036 -5.1036 -2.8282 -2.8282 -2.6988 -2.6988 -2.6347 -2.6347 -2.4412 -2.4412 -2.1192 -2.1192 -0.8854 -0.8854 -0.7850 -0.7850 -0.6857 -0.6857 -0.6262 -0.6262 -0.5337 -0.5337 -0.2165 -0.2165 -0.0677 -0.0677 0.0601 0.0601 0.2268 0.2268 0.4444 0.4444 0.5141 0.5141 0.6785 0.6785 5.3127 5.3127 5.6826 5.6826 5.8603 5.8603 6.0740 6.0740 7.0508 7.0508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4609 0.0988 ( 10898 PWs) bands (ev): -13.6544 -13.6544 -13.4207 -13.4207 -12.8719 -12.8719 -12.8241 -12.8241 -12.8012 -12.8012 -12.7462 -12.7462 -6.5674 -6.5674 -5.0517 -5.0517 -2.9422 -2.9422 -2.6960 -2.6960 -2.5145 -2.5145 -2.3396 -2.3396 -2.1768 -2.1768 -0.9949 -0.9949 -0.8873 -0.8873 -0.7408 -0.7408 -0.5460 -0.5460 -0.4290 -0.4290 -0.3044 -0.3044 -0.1074 -0.1074 0.0818 0.0818 0.2925 0.2925 0.3922 0.3922 0.5568 0.5568 0.7663 0.7663 5.3816 5.3816 5.4510 5.4510 5.8466 5.8466 6.0053 6.0053 7.1915 7.1915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4609-0.5976 ( 10890 PWs) bands (ev): -13.6188 -13.6188 -13.4600 -13.4600 -12.8654 -12.8654 -12.8277 -12.8277 -12.8106 -12.8106 -12.7396 -12.7396 -6.5539 -6.5539 -5.0473 -5.0473 -2.9800 -2.9800 -2.6477 -2.6477 -2.4775 -2.4775 -2.3271 -2.3271 -2.1604 -2.1604 -1.0836 -1.0836 -0.9193 -0.9193 -0.8076 -0.8076 -0.6616 -0.6616 -0.3943 -0.3943 -0.2505 -0.2505 -0.1270 -0.1270 0.0555 0.0555 0.3321 0.3321 0.3943 0.3943 0.5797 0.5797 0.9001 0.9001 5.2085 5.2085 5.5105 5.5105 5.8459 5.8459 5.9634 5.9634 7.1973 7.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4609-0.3655 ( 10878 PWs) bands (ev): -13.6331 -13.6331 -13.4445 -13.4445 -12.8904 -12.8904 -12.8182 -12.8182 -12.7838 -12.7838 -12.7509 -12.7509 -6.5290 -6.5290 -5.0996 -5.0996 -2.8845 -2.8845 -2.7138 -2.7138 -2.5430 -2.5430 -2.3666 -2.3666 -2.1564 -2.1564 -0.9890 -0.9890 -0.7900 -0.7900 -0.7067 -0.7067 -0.5747 -0.5747 -0.5020 -0.5020 -0.4381 -0.4381 -0.1507 -0.1507 0.1250 0.1250 0.2542 0.2542 0.4414 0.4414 0.5561 0.5561 0.8537 0.8537 5.3340 5.3340 5.5666 5.5666 5.7928 5.7928 6.0127 6.0127 7.1495 7.1496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1145-0.0667 ( 10862 PWs) bands (ev): -13.7402 -13.7402 -13.4430 -13.4430 -12.8125 -12.8125 -12.7864 -12.7864 -12.7553 -12.7553 -12.7354 -12.7354 -6.6234 -6.6234 -5.1070 -5.1070 -2.9181 -2.9181 -2.7758 -2.7758 -2.6293 -2.6293 -2.5162 -2.5162 -2.3145 -2.3145 -0.7949 -0.7949 -0.6780 -0.6780 -0.5250 -0.5250 -0.4462 -0.4462 -0.2701 -0.2701 -0.1812 -0.1812 0.0186 0.0186 0.1045 0.1045 0.1742 0.1742 0.3623 0.3623 0.4147 0.4147 0.4946 0.4946 5.4312 5.4312 5.6653 5.6653 5.7555 5.7555 6.0739 6.0739 7.2639 7.2639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1145 0.1655 ( 10874 PWs) bands (ev): -13.7224 -13.7224 -13.4631 -13.4631 -12.8078 -12.8078 -12.7852 -12.7852 -12.7647 -12.7647 -12.7323 -12.7323 -6.6243 -6.6243 -5.0851 -5.0851 -2.9842 -2.9842 -2.8007 -2.8007 -2.5127 -2.5127 -2.4859 -2.4859 -2.2974 -2.2974 -0.8608 -0.8608 -0.7958 -0.7958 -0.6534 -0.6534 -0.3467 -0.3467 -0.2846 -0.2846 -0.1594 -0.1594 -0.0529 -0.0529 0.0896 0.0896 0.1537 0.1537 0.3947 0.3947 0.4668 0.4668 0.6624 0.6624 5.4002 5.4002 5.4975 5.4975 5.8018 5.8018 6.0029 6.0029 7.3098 7.3099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1145-0.5310 ( 10875 PWs) bands (ev): -13.6634 -13.6634 -13.5284 -13.5284 -12.8128 -12.8128 -12.7938 -12.7938 -12.7512 -12.7512 -12.7323 -12.7323 -6.5657 -6.5657 -5.1361 -5.1361 -2.9663 -2.9663 -2.8056 -2.8056 -2.5159 -2.5159 -2.4333 -2.4333 -2.2578 -2.2578 -1.1125 -1.1125 -0.7720 -0.7720 -0.6557 -0.6557 -0.4005 -0.4005 -0.3137 -0.3137 -0.1913 -0.1913 -0.0879 -0.0879 0.0966 0.0966 0.1911 0.1911 0.3527 0.3527 0.5067 0.5067 0.9140 0.9140 5.2614 5.2614 5.5770 5.5770 5.7003 5.7003 5.9947 5.9947 7.3726 7.3726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1145-0.2988 ( 10874 PWs) bands (ev): -13.6938 -13.6938 -13.4957 -13.4957 -12.8197 -12.8197 -12.7862 -12.7862 -12.7527 -12.7527 -12.7312 -12.7312 -6.5640 -6.5640 -5.1588 -5.1588 -2.9182 -2.9182 -2.7782 -2.7782 -2.5828 -2.5828 -2.4931 -2.4931 -2.2947 -2.2947 -0.9428 -0.9428 -0.6752 -0.6752 -0.5411 -0.5411 -0.4892 -0.4892 -0.3844 -0.3844 -0.2214 -0.2214 -0.1019 -0.1019 0.0920 0.0920 0.2107 0.2107 0.3528 0.3528 0.4741 0.4741 0.8331 0.8331 5.2406 5.2406 5.6530 5.6530 5.8409 5.8409 6.0393 6.0393 7.3536 7.3536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3449-0.1333 ( 10857 PWs) bands (ev): -13.6796 -13.6796 -13.4176 -13.4176 -12.8652 -12.8652 -12.8109 -12.8109 -12.7770 -12.7770 -12.7588 -12.7588 -6.5578 -6.5578 -5.1062 -5.1062 -2.8231 -2.8231 -2.6944 -2.6944 -2.5944 -2.5944 -2.5224 -2.5224 -2.1539 -2.1539 -0.9330 -0.9330 -0.8263 -0.8263 -0.6736 -0.6736 -0.5525 -0.5525 -0.4223 -0.4223 -0.1727 -0.1727 -0.0759 -0.0759 0.1099 0.1099 0.2026 0.2026 0.4421 0.4421 0.4962 0.4962 0.6071 0.6071 5.2811 5.2811 5.6937 5.6937 5.8934 5.8934 6.0828 6.0828 7.1328 7.1329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3449 0.0988 ( 10889 PWs) bands (ev): -13.6737 -13.6737 -13.4240 -13.4240 -12.8402 -12.8402 -12.8163 -12.8163 -12.7846 -12.7846 -12.7714 -12.7714 -6.5928 -6.5928 -5.0414 -5.0414 -2.9208 -2.9208 -2.6938 -2.6938 -2.4779 -2.4779 -2.4074 -2.4074 -2.2243 -2.2243 -1.0139 -1.0139 -0.9391 -0.9391 -0.6803 -0.6803 -0.5072 -0.5072 -0.3290 -0.3290 -0.2192 -0.2192 -0.0898 -0.0898 0.0253 0.0253 0.2443 0.2443 0.3849 0.3849 0.5247 0.5247 0.7007 0.7007 5.4372 5.4372 5.5526 5.5526 5.8588 5.8588 6.0201 6.0201 7.2028 7.2029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3449-0.5976 ( 10885 PWs) bands (ev): -13.6300 -13.6300 -13.4726 -13.4726 -12.8407 -12.8407 -12.8395 -12.8395 -12.7841 -12.7841 -12.7471 -12.7471 -6.5587 -6.5587 -5.0611 -5.0611 -2.9928 -2.9928 -2.6952 -2.6952 -2.4392 -2.4392 -2.3594 -2.3594 -2.1966 -2.1966 -1.0791 -1.0791 -0.9065 -0.9065 -0.8070 -0.8070 -0.5243 -0.5243 -0.4078 -0.4078 -0.2566 -0.2566 -0.1390 -0.1390 0.0953 0.0953 0.3002 0.3002 0.4350 0.4350 0.5492 0.5492 0.8921 0.8921 5.3440 5.3440 5.4853 5.4853 5.6717 5.6717 5.9596 5.9596 7.2180 7.2180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3449-0.3655 ( 10877 PWs) bands (ev): -13.6392 -13.6392 -13.4629 -13.4629 -12.8657 -12.8657 -12.8374 -12.8374 -12.7584 -12.7584 -12.7497 -12.7497 -6.5216 -6.5216 -5.1284 -5.1284 -2.9189 -2.9189 -2.7497 -2.7497 -2.5070 -2.5070 -2.4315 -2.4315 -2.1490 -2.1490 -0.9968 -0.9968 -0.7542 -0.7542 -0.6326 -0.6326 -0.5947 -0.5947 -0.5160 -0.5160 -0.4165 -0.4165 -0.1355 -0.1355 0.1716 0.1716 0.2582 0.2582 0.4399 0.4399 0.5431 0.5431 0.9003 0.9003 5.2179 5.2179 5.6173 5.6173 5.6727 5.6727 6.0017 6.0017 7.1783 7.1783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5754-0.2000 ( 10891 PWs) bands (ev): -13.6405 -13.6405 -13.3958 -13.3958 -12.8976 -12.8976 -12.8483 -12.8483 -12.7880 -12.7880 -12.7610 -12.7610 -6.5155 -6.5155 -5.0879 -5.0879 -2.8364 -2.8364 -2.7309 -2.7309 -2.5626 -2.5626 -2.4143 -2.4143 -2.1494 -2.1494 -0.9305 -0.9305 -0.8768 -0.8768 -0.7406 -0.7406 -0.6222 -0.6222 -0.5090 -0.5090 -0.2042 -0.2042 -0.1261 -0.1261 0.0709 0.0709 0.2558 0.2558 0.5266 0.5266 0.6098 0.6098 0.7107 0.7107 5.1490 5.1490 5.5825 5.5825 5.8328 5.8328 5.9510 5.9510 6.9948 6.9949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5754 0.0322 ( 10905 PWs) bands (ev): -13.6250 -13.6250 -13.4125 -13.4125 -12.8827 -12.8827 -12.8252 -12.8252 -12.8129 -12.8129 -12.7759 -12.7759 -6.5367 -6.5367 -5.0413 -5.0413 -2.8124 -2.8124 -2.6806 -2.6806 -2.5048 -2.5048 -2.3582 -2.3582 -2.2243 -2.2243 -1.0449 -1.0449 -1.0013 -1.0013 -0.7636 -0.7636 -0.5435 -0.5435 -0.4198 -0.4198 -0.3386 -0.3386 -0.1310 -0.1310 0.0556 0.0556 0.2051 0.2051 0.5311 0.5311 0.6125 0.6125 0.7672 0.7672 5.2256 5.2256 5.7251 5.7251 5.8560 5.8560 5.8824 5.8824 7.1409 7.1409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5754-0.6643 ( 10898 PWs) bands (ev): -13.6022 -13.6022 -13.4380 -13.4380 -12.8700 -12.8700 -12.8424 -12.8424 -12.8157 -12.8157 -12.7674 -12.7674 -6.5428 -6.5428 -5.0103 -5.0103 -2.9370 -2.9370 -2.6720 -2.6720 -2.4185 -2.4185 -2.3346 -2.3346 -2.1730 -2.1730 -1.0862 -1.0862 -1.0046 -1.0046 -0.9108 -0.9108 -0.6063 -0.6063 -0.3943 -0.3943 -0.2727 -0.2727 -0.1351 -0.1351 0.0069 0.0069 0.3181 0.3181 0.4791 0.4791 0.6694 0.6694 0.8951 0.8951 5.2969 5.2969 5.3825 5.3825 5.7703 5.7703 5.8311 5.8311 7.1830 7.1830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5754-0.4321 ( 10875 PWs) bands (ev): -13.6217 -13.6217 -13.4171 -13.4171 -12.8905 -12.8905 -12.8562 -12.8562 -12.7932 -12.7932 -12.7541 -12.7541 -6.5221 -6.5221 -5.0563 -5.0563 -2.9499 -2.9499 -2.7566 -2.7566 -2.4828 -2.4828 -2.3177 -2.3177 -2.1592 -2.1592 -1.0422 -1.0422 -0.8494 -0.8494 -0.7192 -0.7192 -0.5922 -0.5922 -0.4842 -0.4842 -0.4052 -0.4052 -0.2306 -0.2306 0.1820 0.1820 0.3463 0.3463 0.4804 0.4804 0.6784 0.6784 0.8471 0.8471 5.2732 5.2732 5.3641 5.3641 5.6002 5.6002 5.8216 5.8216 7.0787 7.0787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.0667 ( 10885 PWs) bands (ev): -13.6857 -13.6857 -13.4081 -13.4081 -12.8740 -12.8740 -12.8249 -12.8249 -12.7737 -12.7737 -12.7416 -12.7416 -6.5609 -6.5609 -5.0814 -5.0814 -2.9304 -2.9304 -2.7933 -2.7933 -2.5884 -2.5884 -2.4596 -2.4596 -2.1794 -2.1794 -0.8216 -0.8216 -0.7317 -0.7317 -0.6530 -0.6530 -0.5602 -0.5602 -0.4254 -0.4254 -0.1892 -0.1892 -0.0403 -0.0403 0.0869 0.0869 0.2456 0.2456 0.3797 0.3797 0.5298 0.5298 0.6429 0.6429 5.3634 5.3634 5.5509 5.5509 5.6503 5.6503 6.0407 6.0407 7.0958 7.0958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.2988 ( 10878 PWs) bands (ev): -13.6500 -13.6500 -13.4480 -13.4480 -12.8594 -12.8594 -12.8105 -12.8105 -12.7992 -12.7992 -12.7468 -12.7468 -6.5362 -6.5362 -5.0932 -5.0932 -2.9017 -2.9017 -2.6718 -2.6718 -2.5687 -2.5687 -2.4306 -2.4306 -2.2497 -2.2497 -0.9109 -0.9109 -0.8473 -0.8473 -0.6501 -0.6501 -0.5334 -0.5334 -0.4315 -0.4315 -0.3197 -0.3197 -0.1013 -0.1013 0.0411 0.0411 0.2082 0.2082 0.4458 0.4458 0.4860 0.4860 0.8197 0.8197 5.2910 5.2910 5.6439 5.6439 5.9141 5.9141 6.0590 6.0590 7.2105 7.2108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.3976 ( 10894 PWs) bands (ev): -13.6239 -13.6239 -13.4761 -13.4761 -12.8482 -12.8482 -12.8220 -12.8220 -12.7867 -12.7867 -12.7596 -12.7596 -6.5422 -6.5422 -5.0650 -5.0650 -2.9277 -2.9277 -2.6954 -2.6954 -2.5098 -2.5098 -2.3884 -2.3884 -2.2015 -2.2015 -1.0653 -1.0653 -0.8883 -0.8883 -0.7789 -0.7789 -0.5294 -0.5294 -0.3739 -0.3739 -0.2777 -0.2777 -0.1085 -0.1085 0.0538 0.0538 0.2281 0.2281 0.3905 0.3905 0.5354 0.5354 0.9086 0.9086 5.3522 5.3522 5.5475 5.5475 5.7892 5.7892 6.0058 6.0058 7.3110 7.3112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.1655 ( 10883 PWs) bands (ev): -13.6684 -13.6684 -13.4274 -13.4274 -12.8715 -12.8715 -12.8097 -12.8097 -12.7889 -12.7889 -12.7449 -12.7449 -6.5665 -6.5665 -5.0537 -5.0537 -2.9825 -2.9825 -2.7751 -2.7751 -2.4994 -2.4994 -2.4421 -2.4421 -2.1714 -2.1714 -0.9138 -0.9138 -0.8444 -0.8444 -0.7320 -0.7320 -0.4509 -0.4509 -0.4024 -0.4024 -0.2771 -0.2771 -0.0898 -0.0898 0.0825 0.0825 0.2890 0.2890 0.3792 0.3792 0.5676 0.5676 0.7670 0.7670 5.3138 5.3138 5.4425 5.4425 5.7271 5.7271 5.9439 5.9439 7.1558 7.1558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1160-0.0000 ( 10868 PWs) bands (ev): -13.7435 -13.7435 -13.4377 -13.4377 -12.8303 -12.8303 -12.7863 -12.7863 -12.7455 -12.7455 -12.7289 -12.7289 -6.6252 -6.6252 -5.0921 -5.0921 -2.9592 -2.9592 -2.8427 -2.8427 -2.6292 -2.6292 -2.5401 -2.5401 -2.2574 -2.2574 -0.7402 -0.7402 -0.6356 -0.6356 -0.5922 -0.5922 -0.4288 -0.4288 -0.2546 -0.2546 -0.1226 -0.1226 -0.0280 -0.0280 0.1287 0.1287 0.2206 0.2206 0.3475 0.3475 0.4165 0.4165 0.5023 0.5023 5.4457 5.4457 5.5349 5.5349 5.7086 5.7086 6.0152 6.0152 7.3170 7.3174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1160 0.2322 ( 10877 PWs) bands (ev): -13.7099 -13.7099 -13.4761 -13.4761 -12.8220 -12.8220 -12.7772 -12.7772 -12.7601 -12.7601 -12.7325 -12.7325 -6.5908 -6.5908 -5.1145 -5.1145 -2.9733 -2.9733 -2.8009 -2.8009 -2.5768 -2.5768 -2.4800 -2.4800 -2.2950 -2.2950 -0.8526 -0.8526 -0.7156 -0.7156 -0.6292 -0.6292 -0.4493 -0.4493 -0.3120 -0.3120 -0.1594 -0.1594 -0.0841 -0.0841 0.1082 0.1082 0.2117 0.2117 0.3597 0.3597 0.4325 0.4325 0.7523 0.7523 5.3534 5.3534 5.5466 5.5466 5.7797 5.7797 6.0178 6.0178 7.3520 7.3520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1160-0.4643 ( 10876 PWs) bands (ev): -13.6586 -13.6586 -13.5323 -13.5323 -12.8087 -12.8087 -12.7783 -12.7783 -12.7624 -12.7624 -12.7432 -12.7432 -6.5553 -6.5553 -5.1382 -5.1382 -2.9673 -2.9673 -2.7419 -2.7419 -2.5732 -2.5732 -2.4457 -2.4457 -2.2778 -2.2778 -1.0999 -1.0999 -0.7223 -0.7223 -0.6025 -0.6025 -0.4553 -0.4553 -0.3636 -0.3636 -0.1643 -0.1643 -0.0776 -0.0776 0.0793 0.0793 0.1712 0.1712 0.3469 0.3469 0.4435 0.4435 0.9374 0.9374 5.2494 5.2494 5.6064 5.6064 5.8390 5.8390 6.0250 6.0250 7.3932 7.3932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1160-0.2322 ( 10877 PWs) bands (ev): -13.7099 -13.7099 -13.4761 -13.4761 -12.8220 -12.8220 -12.7772 -12.7772 -12.7601 -12.7601 -12.7325 -12.7325 -6.5908 -6.5908 -5.1145 -5.1145 -2.9733 -2.9733 -2.8009 -2.8009 -2.5768 -2.5768 -2.4800 -2.4800 -2.2950 -2.2950 -0.8526 -0.8526 -0.7156 -0.7156 -0.6292 -0.6292 -0.4493 -0.4493 -0.3120 -0.3120 -0.1594 -0.1594 -0.0841 -0.0841 0.1082 0.1082 0.2117 0.2117 0.3597 0.3597 0.4325 0.4325 0.7523 0.7523 5.3534 5.3534 5.5466 5.5466 5.7797 5.7797 6.0178 6.0178 7.3520 7.3520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2289-0.1333 ( 10864 PWs) bands (ev): -13.6643 -13.6643 -13.4097 -13.4097 -12.8941 -12.8941 -12.8001 -12.8001 -12.7935 -12.7935 -12.7557 -12.7557 -6.5429 -6.5429 -5.1036 -5.1036 -2.8282 -2.8282 -2.6988 -2.6988 -2.6347 -2.6347 -2.4412 -2.4412 -2.1192 -2.1192 -0.8854 -0.8854 -0.7850 -0.7850 -0.6857 -0.6857 -0.6262 -0.6262 -0.5337 -0.5337 -0.2165 -0.2165 -0.0677 -0.0677 0.0601 0.0601 0.2268 0.2268 0.4444 0.4444 0.5141 0.5141 0.6785 0.6785 5.3127 5.3127 5.6826 5.6826 5.8603 5.8603 6.0740 6.0740 7.0508 7.0508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2289 0.0988 ( 10898 PWs) bands (ev): -13.6544 -13.6544 -13.4207 -13.4207 -12.8719 -12.8719 -12.8241 -12.8241 -12.8012 -12.8012 -12.7462 -12.7462 -6.5674 -6.5674 -5.0517 -5.0517 -2.9422 -2.9422 -2.6960 -2.6960 -2.5144 -2.5144 -2.3396 -2.3396 -2.1768 -2.1768 -0.9949 -0.9949 -0.8873 -0.8873 -0.7408 -0.7408 -0.5460 -0.5460 -0.4290 -0.4290 -0.3044 -0.3044 -0.1074 -0.1074 0.0818 0.0818 0.2925 0.2925 0.3922 0.3922 0.5568 0.5568 0.7663 0.7663 5.3816 5.3816 5.4510 5.4510 5.8466 5.8466 6.0053 6.0053 7.1915 7.1915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2289-0.5976 ( 10890 PWs) bands (ev): -13.6188 -13.6188 -13.4600 -13.4600 -12.8654 -12.8654 -12.8277 -12.8277 -12.8106 -12.8106 -12.7396 -12.7396 -6.5539 -6.5539 -5.0473 -5.0473 -2.9800 -2.9800 -2.6477 -2.6477 -2.4775 -2.4775 -2.3271 -2.3271 -2.1604 -2.1604 -1.0836 -1.0836 -0.9193 -0.9193 -0.8076 -0.8076 -0.6616 -0.6616 -0.3943 -0.3943 -0.2505 -0.2505 -0.1270 -0.1270 0.0555 0.0555 0.3321 0.3321 0.3943 0.3943 0.5797 0.5797 0.9001 0.9001 5.2085 5.2085 5.5105 5.5105 5.8459 5.8459 5.9634 5.9634 7.1973 7.1973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2289-0.3655 ( 10878 PWs) bands (ev): -13.6331 -13.6331 -13.4445 -13.4445 -12.8904 -12.8904 -12.8182 -12.8182 -12.7838 -12.7838 -12.7509 -12.7509 -6.5290 -6.5290 -5.0996 -5.0996 -2.8845 -2.8845 -2.7138 -2.7138 -2.5430 -2.5430 -2.3666 -2.3666 -2.1564 -2.1564 -0.9890 -0.9890 -0.7900 -0.7900 -0.7067 -0.7067 -0.5747 -0.5747 -0.5020 -0.5020 -0.4381 -0.4381 -0.1507 -0.1507 0.1250 0.1250 0.2542 0.2542 0.4414 0.4414 0.5561 0.5561 0.8537 0.8537 5.3340 5.3340 5.5666 5.5666 5.7928 5.7928 6.0127 6.0127 7.1495 7.1495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4594-0.2000 ( 10891 PWs) bands (ev): -13.6405 -13.6405 -13.3958 -13.3958 -12.8976 -12.8976 -12.8483 -12.8483 -12.7880 -12.7880 -12.7610 -12.7610 -6.5155 -6.5155 -5.0879 -5.0879 -2.8364 -2.8364 -2.7309 -2.7309 -2.5626 -2.5626 -2.4143 -2.4143 -2.1494 -2.1494 -0.9305 -0.9305 -0.8768 -0.8768 -0.7406 -0.7406 -0.6222 -0.6222 -0.5090 -0.5090 -0.2042 -0.2042 -0.1261 -0.1261 0.0709 0.0709 0.2558 0.2558 0.5266 0.5266 0.6098 0.6098 0.7107 0.7107 5.1490 5.1490 5.5825 5.5825 5.8328 5.8328 5.9510 5.9510 6.9948 6.9948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4594 0.0322 ( 10905 PWs) bands (ev): -13.6250 -13.6250 -13.4125 -13.4125 -12.8827 -12.8827 -12.8252 -12.8252 -12.8129 -12.8129 -12.7759 -12.7759 -6.5367 -6.5367 -5.0413 -5.0413 -2.8124 -2.8124 -2.6806 -2.6806 -2.5048 -2.5048 -2.3582 -2.3582 -2.2243 -2.2243 -1.0449 -1.0449 -1.0013 -1.0013 -0.7636 -0.7636 -0.5435 -0.5435 -0.4198 -0.4198 -0.3386 -0.3386 -0.1310 -0.1310 0.0556 0.0556 0.2051 0.2051 0.5311 0.5311 0.6125 0.6125 0.7672 0.7672 5.2256 5.2256 5.7251 5.7251 5.8560 5.8560 5.8824 5.8824 7.1409 7.1409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4594-0.6643 ( 10898 PWs) bands (ev): -13.6022 -13.6022 -13.4380 -13.4380 -12.8700 -12.8700 -12.8424 -12.8424 -12.8157 -12.8157 -12.7674 -12.7674 -6.5428 -6.5428 -5.0103 -5.0103 -2.9370 -2.9370 -2.6720 -2.6720 -2.4185 -2.4185 -2.3346 -2.3346 -2.1730 -2.1730 -1.0862 -1.0862 -1.0046 -1.0046 -0.9108 -0.9108 -0.6063 -0.6063 -0.3943 -0.3943 -0.2727 -0.2727 -0.1351 -0.1351 0.0069 0.0069 0.3181 0.3181 0.4791 0.4791 0.6694 0.6694 0.8951 0.8951 5.2969 5.2969 5.3825 5.3825 5.7703 5.7703 5.8311 5.8311 7.1830 7.1830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4594-0.4321 ( 10875 PWs) bands (ev): -13.6217 -13.6217 -13.4171 -13.4171 -12.8905 -12.8905 -12.8562 -12.8562 -12.7932 -12.7932 -12.7541 -12.7541 -6.5221 -6.5221 -5.0563 -5.0563 -2.9499 -2.9499 -2.7566 -2.7566 -2.4828 -2.4828 -2.3177 -2.3177 -2.1592 -2.1592 -1.0422 -1.0422 -0.8494 -0.8494 -0.7192 -0.7192 -0.5922 -0.5922 -0.4842 -0.4842 -0.4052 -0.4052 -0.2306 -0.2306 0.1820 0.1820 0.3463 0.3463 0.4804 0.4804 0.6784 0.6784 0.8471 0.8471 5.2732 5.2732 5.3641 5.3641 5.6002 5.6002 5.8216 5.8216 7.0787 7.0788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6898-0.2666 ( 10895 PWs) bands (ev): -13.6475 -13.6475 -13.3847 -13.3847 -12.9157 -12.9157 -12.8425 -12.8425 -12.7876 -12.7876 -12.7523 -12.7523 -6.5201 -6.5201 -5.0599 -5.0599 -2.9363 -2.9363 -2.8033 -2.8033 -2.5301 -2.5301 -2.4233 -2.4233 -2.1621 -2.1621 -0.8994 -0.8994 -0.8035 -0.8035 -0.7113 -0.7113 -0.5798 -0.5798 -0.4319 -0.4319 -0.3296 -0.3296 -0.0217 -0.0217 0.0857 0.0857 0.2411 0.2411 0.4780 0.4780 0.6519 0.6519 0.7524 0.7524 5.2239 5.2239 5.4178 5.4178 5.6535 5.6535 5.8545 5.8545 6.9365 6.9365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6898-0.0345 ( 10898 PWs) bands (ev): -13.6209 -13.6209 -13.4133 -13.4133 -12.8792 -12.8792 -12.8405 -12.8405 -12.8256 -12.8256 -12.7559 -12.7559 -6.5172 -6.5172 -5.0465 -5.0465 -2.8859 -2.8859 -2.6130 -2.6130 -2.5062 -2.5062 -2.4058 -2.4058 -2.2703 -2.2703 -1.0487 -1.0487 -0.8903 -0.8903 -0.7453 -0.7453 -0.5478 -0.5478 -0.4754 -0.4754 -0.2455 -0.2455 -0.1346 -0.1346 -0.0287 -0.0287 0.1948 0.1948 0.5570 0.5570 0.6088 0.6088 0.7918 0.7918 5.1948 5.1948 5.6251 5.6251 5.9002 5.9002 6.0122 6.0122 7.0857 7.0857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6898-0.7309 ( 10908 PWs) bands (ev): -13.5978 -13.5978 -13.4384 -13.4384 -12.8788 -12.8788 -12.8259 -12.8259 -12.8164 -12.8164 -12.7810 -12.7810 -6.5259 -6.5259 -5.0143 -5.0143 -2.8469 -2.8469 -2.6986 -2.6986 -2.5390 -2.5390 -2.3118 -2.3118 -2.1702 -2.1702 -1.1000 -1.1000 -0.9755 -0.9755 -0.8692 -0.8692 -0.5979 -0.5979 -0.4303 -0.4303 -0.2507 -0.2507 -0.1184 -0.1184 -0.0094 -0.0094 0.1812 0.1812 0.5132 0.5132 0.6494 0.6494 0.8998 0.8998 5.2866 5.2866 5.6684 5.6684 5.7600 5.7600 5.8446 5.8446 7.1746 7.1746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6898-0.4988 ( 10891 PWs) bands (ev): -13.6304 -13.6304 -13.4035 -13.4035 -12.9155 -12.9155 -12.8222 -12.8222 -12.7877 -12.7877 -12.7735 -12.7735 -6.5287 -6.5287 -5.0277 -5.0277 -2.9309 -2.9309 -2.8292 -2.8292 -2.4839 -2.4839 -2.3996 -2.3996 -2.1242 -2.1242 -0.9743 -0.9743 -0.8959 -0.8959 -0.7166 -0.7166 -0.5325 -0.5325 -0.4824 -0.4824 -0.3315 -0.3315 -0.2059 -0.2059 0.1546 0.1546 0.3033 0.3033 0.4646 0.4646 0.7123 0.7123 0.8201 0.8201 5.3504 5.3504 5.4316 5.4316 5.4852 5.4852 5.7422 5.7422 7.0498 7.0498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2319-0.0000 ( 10876 PWs) bands (ev): -13.6748 -13.6748 -13.3927 -13.3927 -12.9174 -12.9174 -12.8103 -12.8103 -12.7800 -12.7800 -12.7405 -12.7405 -6.5503 -6.5503 -5.0593 -5.0593 -2.9703 -2.9703 -2.8333 -2.8333 -2.5945 -2.5945 -2.4754 -2.4754 -2.0795 -2.0795 -0.8257 -0.8257 -0.7717 -0.7717 -0.6468 -0.6468 -0.5418 -0.5418 -0.4125 -0.4125 -0.2995 -0.2995 0.0142 0.0142 0.1454 0.1454 0.1884 0.1884 0.3620 0.3620 0.5985 0.5985 0.7196 0.7196 5.3537 5.3537 5.4879 5.4879 5.5608 5.5608 5.9375 5.9375 7.1116 7.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2319 0.2322 ( 10873 PWs) bands (ev): -13.6478 -13.6478 -13.4227 -13.4227 -12.8981 -12.8981 -12.8076 -12.8076 -12.7946 -12.7946 -12.7502 -12.7502 -6.5382 -6.5382 -5.0563 -5.0563 -2.9505 -2.9505 -2.7395 -2.7395 -2.5721 -2.5721 -2.3886 -2.3886 -2.1657 -2.1657 -0.8993 -0.8993 -0.8373 -0.8373 -0.7013 -0.7013 -0.5829 -0.5829 -0.4390 -0.4390 -0.2913 -0.2913 -0.0872 -0.0872 0.0703 0.0703 0.1956 0.1956 0.4052 0.4052 0.5866 0.5866 0.8166 0.8166 5.3994 5.3994 5.4990 5.4990 5.7713 5.7713 5.9907 5.9907 7.0956 7.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2319-0.4643 ( 10890 PWs) bands (ev): -13.6105 -13.6105 -13.4629 -13.4629 -12.8520 -12.8520 -12.8505 -12.8505 -12.7809 -12.7809 -12.7692 -12.7692 -6.5262 -6.5262 -5.0532 -5.0532 -2.9046 -2.9046 -2.6247 -2.6247 -2.5618 -2.5618 -2.3835 -2.3835 -2.1787 -2.1787 -1.0489 -1.0489 -0.8818 -0.8818 -0.7418 -0.7418 -0.6010 -0.6010 -0.5491 -0.5491 -0.1887 -0.1887 -0.0842 -0.0842 -0.0016 -0.0016 0.1122 0.1122 0.4837 0.4837 0.4960 0.4960 0.9231 0.9231 5.3513 5.3513 5.6494 5.6494 5.9624 5.9624 6.0698 6.0698 7.2778 7.3006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2319-0.2322 ( 10873 PWs) bands (ev): -13.6478 -13.6478 -13.4227 -13.4227 -12.8981 -12.8981 -12.8076 -12.8076 -12.7946 -12.7946 -12.7502 -12.7502 -6.5382 -6.5382 -5.0563 -5.0563 -2.9505 -2.9505 -2.7395 -2.7395 -2.5721 -2.5721 -2.3886 -2.3886 -2.1657 -2.1657 -0.8993 -0.8993 -0.8373 -0.8373 -0.7013 -0.7013 -0.5829 -0.5829 -0.4390 -0.4390 -0.2913 -0.2913 -0.0872 -0.0872 0.0703 0.0703 0.1956 0.1956 0.4052 0.4052 0.5866 0.5866 0.8166 0.8166 5.3994 5.3994 5.4990 5.4990 5.7713 5.7713 5.9907 5.9907 7.0956 7.0956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0015-0.0667 ( 10885 PWs) bands (ev): -13.6857 -13.6857 -13.4081 -13.4081 -12.8740 -12.8740 -12.8249 -12.8249 -12.7737 -12.7737 -12.7416 -12.7416 -6.5609 -6.5609 -5.0814 -5.0814 -2.9304 -2.9304 -2.7933 -2.7933 -2.5884 -2.5884 -2.4596 -2.4596 -2.1794 -2.1794 -0.8216 -0.8216 -0.7317 -0.7317 -0.6530 -0.6530 -0.5601 -0.5601 -0.4254 -0.4254 -0.1892 -0.1892 -0.0403 -0.0403 0.0869 0.0869 0.2456 0.2456 0.3797 0.3797 0.5298 0.5298 0.6429 0.6429 5.3634 5.3634 5.5509 5.5509 5.6503 5.6503 6.0407 6.0407 7.0958 7.0959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0015 0.1655 ( 10883 PWs) bands (ev): -13.6684 -13.6684 -13.4274 -13.4274 -12.8715 -12.8715 -12.8097 -12.8097 -12.7889 -12.7889 -12.7449 -12.7449 -6.5665 -6.5665 -5.0537 -5.0537 -2.9825 -2.9825 -2.7751 -2.7751 -2.4994 -2.4994 -2.4421 -2.4421 -2.1714 -2.1714 -0.9138 -0.9138 -0.8444 -0.8444 -0.7320 -0.7320 -0.4509 -0.4509 -0.4024 -0.4024 -0.2771 -0.2771 -0.0898 -0.0898 0.0825 0.0825 0.2890 0.2890 0.3792 0.3792 0.5676 0.5676 0.7670 0.7670 5.3138 5.3138 5.4425 5.4425 5.7271 5.7271 5.9439 5.9439 7.1558 7.1558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0015-0.5310 ( 10894 PWs) bands (ev): -13.6239 -13.6239 -13.4761 -13.4761 -12.8482 -12.8482 -12.8220 -12.8220 -12.7867 -12.7867 -12.7596 -12.7596 -6.5422 -6.5422 -5.0650 -5.0650 -2.9277 -2.9277 -2.6954 -2.6954 -2.5098 -2.5098 -2.3884 -2.3884 -2.2015 -2.2015 -1.0653 -1.0653 -0.8883 -0.8883 -0.7789 -0.7789 -0.5294 -0.5294 -0.3739 -0.3739 -0.2777 -0.2777 -0.1085 -0.1085 0.0538 0.0538 0.2281 0.2281 0.3905 0.3905 0.5354 0.5354 0.9086 0.9086 5.3522 5.3522 5.5475 5.5475 5.7892 5.7892 6.0058 6.0058 7.3110 7.3114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0015-0.2988 ( 10878 PWs) bands (ev): -13.6500 -13.6500 -13.4480 -13.4480 -12.8594 -12.8594 -12.8105 -12.8105 -12.7992 -12.7992 -12.7468 -12.7468 -6.5362 -6.5362 -5.0932 -5.0932 -2.9017 -2.9017 -2.6718 -2.6718 -2.5687 -2.5687 -2.4306 -2.4306 -2.2497 -2.2497 -0.9109 -0.9109 -0.8473 -0.8473 -0.6501 -0.6501 -0.5334 -0.5334 -0.4315 -0.4315 -0.3197 -0.3197 -0.1013 -0.1013 0.0411 0.0411 0.2082 0.2082 0.4458 0.4458 0.4860 0.4860 0.8197 0.8197 5.2910 5.2910 5.6439 5.6439 5.9141 5.9141 6.0590 6.0590 7.2108 7.2109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2499 ev ! total energy = -202.24313621 Ry Harris-Foulkes estimate = -202.24313621 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.57515947 Ry hartree contribution = 35.48175399 Ry xc contribution = -64.53186282 Ry ewald contribution = -137.61786792 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SiBr3.save init_run : 4.34s CPU 4.59s WALL ( 1 calls) electrons : 130.03s CPU 131.76s WALL ( 1 calls) Called by init_run: wfcinit : 4.03s CPU 4.15s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 113.86s CPU 115.38s WALL ( 9 calls) sum_band : 15.67s CPU 15.82s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.42s CPU 0.44s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.18s WALL ( 969 calls) cegterg : 111.53s CPU 112.83s WALL ( 459 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.24s WALL ( 459 calls) addusdens : 0.31s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 75.10s CPU 76.27s WALL ( 1977 calls) s_psi : 1.91s CPU 1.94s WALL ( 1977 calls) g_psi : 0.08s CPU 0.09s WALL ( 1467 calls) cdiaghg : 28.83s CPU 28.89s WALL ( 1875 calls) cegterg:over : 3.60s CPU 3.60s WALL ( 1467 calls) cegterg:upda : 2.34s CPU 2.34s WALL ( 1467 calls) cegterg:last : 0.74s CPU 0.86s WALL ( 459 calls) cdiaghg:chol : 1.10s CPU 1.18s WALL ( 1875 calls) cdiaghg:inve : 0.66s CPU 0.65s WALL ( 1875 calls) cdiaghg:para : 1.83s CPU 1.84s WALL ( 3750 calls) Called by h_psi: h_psi:vloc : 69.78s CPU 70.81s WALL ( 1977 calls) h_psi:vnl : 5.20s CPU 5.31s WALL ( 1977 calls) add_vuspsi : 2.39s CPU 2.31s WALL ( 1977 calls) General routines calbec : 3.77s CPU 3.98s WALL ( 2436 calls) fft : 0.18s CPU 0.18s WALL ( 273 calls) ffts : 0.01s CPU 0.03s WALL ( 72 calls) fftw : 80.28s CPU 81.63s WALL ( 360068 calls) interpolate : 0.04s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 58.27s CPU 59.41s WALL ( 360413 calls) PWSCF : 2m24.94s CPU 2m33.17s WALL This run was terminated on: 4:23:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=