Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 3 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 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 83 83 23 2839 2839 414 Max 84 84 24 2842 2842 417 Sum 5987 5987 1661 204509 204509 29931 bravais-lattice index = 14 lattice parameter (alat) = 15.8265 a.u. unit-cell volume = 2116.8829 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.826463 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.715089 celldm(5)= -0.627165 celldm(6)= 0.342254 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.342254 0.939607 0.000000 ) a(3) = ( -0.627165 -0.532605 0.568328 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.364252 0.762170 ) b(2) = ( 0.000000 1.064274 0.997378 ) b(3) = ( 0.000000 0.000000 1.759548 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) Cs 9.00 132.90550 Cs( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3519097), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.7038194), wk = 0.0250000 k( 4) = ( 0.0000000 0.2660686 0.2493445), wk = 0.0250000 k( 5) = ( 0.0000000 0.2660686 0.6012542), wk = 0.0250000 k( 6) = ( 0.0000000 0.2660686 0.9531639), wk = 0.0250000 k( 7) = ( 0.0000000 0.2660686 -0.4544748), wk = 0.0250000 k( 8) = ( 0.0000000 0.2660686 -0.1025651), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5321371 -0.4986891), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5321371 -0.1467794), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5321371 0.2051303), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0910631 0.1905426), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0910631 0.5424523), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0910631 0.8943620), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0910631 -0.5132768), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0910631 -0.1613671), wk = 0.0250000 k( 17) = ( 0.2500000 0.1750055 0.4398871), wk = 0.0250000 k( 18) = ( 0.2500000 0.1750055 0.7917968), wk = 0.0250000 k( 19) = ( 0.2500000 0.1750055 1.1437065), wk = 0.0250000 k( 20) = ( 0.2500000 0.1750055 -0.2639323), wk = 0.0250000 k( 21) = ( 0.2500000 0.1750055 0.0879774), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6232002 -0.3081465), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6232002 0.0437632), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6232002 0.3956729), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6232002 -1.0119659), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6232002 -0.6600562), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3571316 -0.0588020), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3571316 0.2931077), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3571316 0.6450174), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3571316 -0.7626214), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3571316 -0.4107117), wk = 0.0250000 k( 32) = ( -0.5000000 0.1821261 -0.3810851), wk = 0.0125000 k( 33) = ( -0.5000000 0.1821261 -0.0291754), wk = 0.0250000 k( 34) = ( -0.5000000 0.1821261 0.3227342), wk = 0.0250000 k( 35) = ( -0.5000000 0.4481947 -0.1317406), wk = 0.0250000 k( 36) = ( -0.5000000 0.4481947 0.2201691), wk = 0.0250000 k( 37) = ( -0.5000000 0.4481947 0.5720788), wk = 0.0250000 k( 38) = ( -0.5000000 0.4481947 -0.8355600), wk = 0.0250000 k( 39) = ( -0.5000000 0.4481947 -0.4836503), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3500110 -0.8797742), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3500110 -0.5278645), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3500110 -0.1759548), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 204509 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 722, 112) NL pseudopotentials 2.49 Mb ( 361, 452) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.02 Mb ( 2842) G-vector shells 0.02 Mb ( 2792) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.94 Mb ( 722, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 1.54 Mb ( 452, 2, 112) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 93.84653, renormalised to 94.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 163.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 82.7 secs total energy = -803.47430897 Ry Harris-Foulkes estimate = -804.48148650 Ry estimated scf accuracy < 1.33622576 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 4.0 total cpu time spent up to now is 146.6 secs total energy = -802.66421370 Ry Harris-Foulkes estimate = -804.75384722 Ry estimated scf accuracy < 6.59338687 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 4.1 total cpu time spent up to now is 203.2 secs total energy = -802.17102040 Ry Harris-Foulkes estimate = -804.80850774 Ry estimated scf accuracy < 22.03883033 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.6 total cpu time spent up to now is 256.4 secs total energy = -804.01975391 Ry Harris-Foulkes estimate = -804.05508991 Ry estimated scf accuracy < 0.20866262 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.8 total cpu time spent up to now is 298.1 secs total energy = -804.01324021 Ry Harris-Foulkes estimate = -804.02781573 Ry estimated scf accuracy < 0.11100807 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 1.5 total cpu time spent up to now is 339.4 secs total energy = -804.01412890 Ry Harris-Foulkes estimate = -804.01757401 Ry estimated scf accuracy < 0.03834545 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-05, avg # of iterations = 1.9 total cpu time spent up to now is 381.2 secs total energy = -804.01277076 Ry Harris-Foulkes estimate = -804.01555675 Ry estimated scf accuracy < 0.01823879 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 4.6 total cpu time spent up to now is 429.8 secs total energy = -804.01388350 Ry Harris-Foulkes estimate = -804.01420455 Ry estimated scf accuracy < 0.00135520 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 6.7 total cpu time spent up to now is 493.3 secs total energy = -804.01420809 Ry Harris-Foulkes estimate = -804.01423614 Ry estimated scf accuracy < 0.00019139 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 537.2 secs total energy = -804.01421517 Ry Harris-Foulkes estimate = -804.01422548 Ry estimated scf accuracy < 0.00006337 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 580.0 secs total energy = -804.01421783 Ry Harris-Foulkes estimate = -804.01421998 Ry estimated scf accuracy < 0.00000904 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 632.4 secs total energy = -804.01421964 Ry Harris-Foulkes estimate = -804.01421975 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 4.0 total cpu time spent up to now is 696.4 secs total energy = -804.01421984 Ry Harris-Foulkes estimate = -804.01421984 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 3.9 total cpu time spent up to now is 759.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25551 PWs) bands (ev): -84.5114 -84.5114 -84.5101 -84.5101 -50.2071 -50.2071 -50.2030 -50.2030 -48.5376 -48.5376 -48.5294 -48.5294 -48.3909 -48.3909 -48.3895 -48.3895 -14.2287 -14.2287 -14.1243 -14.1243 -14.0312 -14.0312 -14.0112 -14.0112 -5.6865 -5.6865 -5.2624 -5.2624 -5.2099 -5.2099 -5.1533 -5.1533 -3.1474 -3.1474 -3.0938 -3.0938 -3.0033 -3.0033 -2.6487 -2.6487 -1.9210 -1.9210 -1.9183 -1.9183 -1.6976 -1.6976 -1.4896 -1.4896 -1.3648 -1.3648 -1.3624 -1.3624 -1.2342 -1.2342 -1.0771 -1.0771 2.6033 2.6033 2.9181 2.9181 3.6819 3.6819 3.9085 3.9085 3.9485 3.9485 4.0121 4.0121 4.0427 4.0427 4.0920 4.0920 4.2712 4.2712 4.2848 4.2848 4.7381 4.7381 5.1453 5.1453 5.9871 5.9871 6.0315 6.0315 6.1047 6.1047 6.5198 6.5198 6.5712 6.5712 6.6387 6.6387 7.0530 7.0530 7.3245 7.3245 7.3794 7.3794 7.5015 7.5015 8.8150 8.8150 9.6894 9.6894 9.8236 9.8236 9.9286 9.9286 9.9689 9.9689 10.6322 10.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5978 0.5978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3519 ( 25598 PWs) bands (ev): -84.5114 -84.5114 -84.5105 -84.5105 -50.2068 -50.2068 -50.2034 -50.2034 -48.5369 -48.5369 -48.5302 -48.5302 -48.3907 -48.3907 -48.3897 -48.3897 -14.2012 -14.2012 -14.1230 -14.1230 -14.0397 -14.0397 -14.0308 -14.0308 -5.6943 -5.6943 -5.3420 -5.3420 -5.2125 -5.2125 -5.1917 -5.1917 -3.0857 -3.0857 -3.0563 -3.0563 -2.9628 -2.9628 -2.7007 -2.7007 -1.9266 -1.9266 -1.7983 -1.7983 -1.6028 -1.6028 -1.5111 -1.5111 -1.4460 -1.4460 -1.2795 -1.2795 -1.2049 -1.2049 -1.0665 -1.0665 2.6542 2.6542 2.9284 2.9284 3.6442 3.6442 3.8143 3.8143 3.9317 3.9317 3.9848 3.9848 4.0021 4.0021 4.0478 4.0478 4.1722 4.1722 4.3878 4.3878 4.5353 4.5353 4.9314 4.9314 5.9537 5.9537 5.9894 5.9894 6.2948 6.2948 6.5700 6.5700 6.6142 6.6142 6.7543 6.7543 6.9817 6.9817 7.3166 7.3166 7.3329 7.3329 7.3748 7.3748 9.4343 9.4343 9.5131 9.5131 9.7626 9.7626 10.0134 10.0134 10.0505 10.0505 10.5265 10.5265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7038 ( 25569 PWs) bands (ev): -84.5109 -84.5109 -84.5107 -84.5107 -50.2057 -50.2057 -50.2044 -50.2044 -48.5348 -48.5348 -48.5322 -48.5322 -48.3903 -48.3903 -48.3900 -48.3900 -14.1367 -14.1367 -14.1090 -14.1090 -14.0740 -14.0740 -14.0734 -14.0734 -5.6607 -5.6607 -5.5157 -5.5157 -5.2489 -5.2489 -5.2337 -5.2337 -2.9893 -2.9893 -2.9443 -2.9443 -2.8879 -2.8879 -2.7955 -2.7955 -1.7807 -1.7807 -1.6466 -1.6466 -1.5808 -1.5808 -1.5380 -1.5380 -1.3669 -1.3669 -1.2564 -1.2564 -1.1787 -1.1787 -1.1529 -1.1529 2.7815 2.7815 2.8470 2.8470 3.6255 3.6255 3.7032 3.7032 3.7844 3.7844 3.8633 3.8633 4.0110 4.0110 4.1051 4.1051 4.1364 4.1364 4.1997 4.1997 4.4676 4.4676 4.6117 4.6117 5.9291 5.9291 5.9566 5.9566 6.5832 6.5832 6.7217 6.7217 6.7553 6.7553 6.8168 6.8168 6.9545 6.9545 7.1211 7.1211 7.1867 7.1867 7.2601 7.2601 9.3424 9.3424 9.6717 9.6717 9.7839 9.7839 10.3149 10.3150 10.3476 10.3476 10.3838 10.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0099 0.0099 0.0001 0.0001 0.0000 0.0000 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 0.2661 0.2493 ( 25616 PWs) bands (ev): -84.5114 -84.5114 -84.5106 -84.5106 -50.2066 -50.2066 -50.2036 -50.2036 -48.5365 -48.5365 -48.5306 -48.5306 -48.3906 -48.3906 -48.3898 -48.3898 -14.1955 -14.1955 -14.1119 -14.1119 -14.0470 -14.0470 -14.0405 -14.0405 -5.6562 -5.6562 -5.3715 -5.3715 -5.2296 -5.2296 -5.1785 -5.1785 -3.0681 -3.0681 -3.0454 -3.0454 -3.0065 -3.0065 -2.7234 -2.7234 -1.9480 -1.9480 -1.7708 -1.7708 -1.6243 -1.6243 -1.4959 -1.4959 -1.4523 -1.4523 -1.2877 -1.2877 -1.2202 -1.2202 -1.0624 -1.0624 2.7809 2.7809 2.9899 2.9899 3.6580 3.6580 3.8290 3.8290 3.9013 3.9013 3.9376 3.9376 4.0169 4.0169 4.0349 4.0349 4.2686 4.2686 4.3250 4.3250 4.6268 4.6268 4.8639 4.8639 5.9615 5.9615 5.9724 5.9724 6.3688 6.3688 6.5935 6.5935 6.6662 6.6662 6.8144 6.8144 6.9624 6.9624 7.2748 7.2748 7.3403 7.3403 7.3626 7.3626 9.3681 9.3681 9.4792 9.4792 9.6600 9.6600 9.9464 9.9464 10.0333 10.0333 10.5954 10.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2661 0.6013 ( 25606 PWs) bands (ev): -84.5111 -84.5111 -84.5109 -84.5109 -50.2054 -50.2054 -50.2048 -50.2048 -48.5342 -48.5342 -48.5329 -48.5329 -48.3903 -48.3903 -48.3901 -48.3901 -14.1330 -14.1330 -14.0944 -14.0944 -14.0890 -14.0890 -14.0775 -14.0775 -5.5816 -5.5816 -5.5480 -5.5480 -5.2433 -5.2433 -5.2241 -5.2241 -3.0266 -3.0266 -2.9827 -2.9827 -2.8969 -2.8969 -2.8269 -2.8269 -1.8543 -1.8543 -1.7029 -1.7029 -1.5885 -1.5885 -1.5097 -1.5097 -1.3313 -1.3313 -1.2731 -1.2731 -1.1697 -1.1697 -1.1567 -1.1567 2.9263 2.9263 2.9503 2.9503 3.6297 3.6297 3.6602 3.6602 3.8138 3.8138 3.8483 3.8483 4.0752 4.0752 4.1185 4.1185 4.1991 4.1991 4.3568 4.3568 4.4958 4.4958 4.5152 4.5152 5.9356 5.9356 5.9420 5.9420 6.6369 6.6369 6.7505 6.7505 6.7861 6.7861 6.8268 6.8268 7.0178 7.0178 7.1159 7.1159 7.2226 7.2226 7.2450 7.2450 9.2521 9.2521 9.6411 9.6411 9.8280 9.8280 9.9987 9.9987 10.2280 10.2280 10.2862 10.2863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9519 0.9519 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 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 0.2661 0.9532 ( 25569 PWs) bands (ev): -84.5110 -84.5110 -84.5106 -84.5106 -50.2060 -50.2060 -50.2041 -50.2041 -48.5354 -48.5354 -48.5316 -48.5316 -48.3904 -48.3904 -48.3899 -48.3899 -14.1403 -14.1403 -14.1276 -14.1276 -14.0670 -14.0670 -14.0585 -14.0585 -5.7134 -5.7134 -5.4489 -5.4489 -5.2540 -5.2540 -5.2112 -5.2112 -3.0236 -3.0236 -2.9734 -2.9734 -2.8467 -2.8467 -2.7825 -2.7825 -1.7595 -1.7595 -1.7048 -1.7048 -1.6131 -1.6131 -1.4856 -1.4856 -1.3884 -1.3884 -1.2900 -1.2900 -1.1749 -1.1749 -1.1382 -1.1382 2.7420 2.7420 2.8354 2.8354 3.6355 3.6355 3.7473 3.7473 3.8223 3.8223 3.8769 3.8769 3.9817 3.9817 4.0542 4.0542 4.1164 4.1164 4.1857 4.1857 4.4889 4.4889 4.7192 4.7192 5.9167 5.9167 5.9718 5.9718 6.5289 6.5289 6.6662 6.6662 6.7325 6.7325 6.8239 6.8239 6.9188 6.9188 7.1550 7.1550 7.1863 7.1863 7.2929 7.2929 9.3575 9.3575 9.6326 9.6326 9.9370 9.9370 10.0931 10.0931 10.1858 10.1858 10.6067 10.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 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 0.2661-0.4545 ( 25570 PWs) bands (ev): -84.5113 -84.5113 -84.5103 -84.5103 -50.2070 -50.2070 -50.2032 -50.2032 -48.5372 -48.5372 -48.5298 -48.5298 -48.3907 -48.3907 -48.3896 -48.3896 -14.1881 -14.1881 -14.1498 -14.1498 -14.0305 -14.0305 -14.0262 -14.0262 -5.7738 -5.7738 -5.2969 -5.2969 -5.2254 -5.2254 -5.1676 -5.1676 -3.1035 -3.1035 -3.0763 -3.0763 -2.8443 -2.8443 -2.7069 -2.7069 -1.8640 -1.8640 -1.8253 -1.8253 -1.5934 -1.5934 -1.5031 -1.5031 -1.4125 -1.4125 -1.2812 -1.2812 -1.1931 -1.1931 -1.0950 -1.0950 2.5257 2.5257 2.9095 2.9095 3.5978 3.5978 3.7135 3.7135 3.9366 3.9366 3.9647 3.9647 4.0091 4.0091 4.0371 4.0371 4.0763 4.0763 4.2874 4.2874 4.5336 4.5336 5.0328 5.0328 5.9086 5.9086 6.0160 6.0160 6.2309 6.2309 6.5090 6.5090 6.5854 6.5854 6.6994 6.6994 6.9486 6.9486 7.2198 7.2198 7.3508 7.3508 7.4459 7.4459 9.5425 9.5425 9.8116 9.8116 10.0090 10.0090 10.0961 10.0961 10.2604 10.2604 10.3161 10.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2661-0.1026 ( 25562 PWs) bands (ev): -84.5113 -84.5113 -84.5103 -84.5103 -50.2072 -50.2072 -50.2029 -50.2029 -48.5376 -48.5376 -48.5294 -48.5294 -48.3908 -48.3908 -48.3895 -48.3895 -14.2171 -14.2171 -14.1350 -14.1350 -14.0289 -14.0289 -14.0143 -14.0143 -5.7339 -5.7339 -5.2640 -5.2640 -5.1908 -5.1908 -5.1645 -5.1645 -3.1403 -3.1403 -3.1013 -3.1013 -2.9340 -2.9340 -2.6612 -2.6612 -1.9123 -1.9123 -1.8747 -1.8747 -1.6685 -1.6685 -1.4825 -1.4825 -1.4057 -1.4057 -1.3349 -1.3349 -1.2209 -1.2209 -1.0814 -1.0814 2.5523 2.5523 2.9539 2.9539 3.6278 3.6278 3.8295 3.8295 3.9283 3.9283 3.9761 3.9761 4.0332 4.0332 4.1027 4.1027 4.1456 4.1456 4.4254 4.4254 4.5587 4.5587 5.1562 5.1562 5.9524 5.9524 6.0289 6.0289 6.1203 6.1203 6.4979 6.4979 6.5642 6.5642 6.6463 6.6463 6.9999 6.9999 7.2660 7.2660 7.3706 7.3706 7.5039 7.5039 9.3540 9.3540 9.5817 9.5817 9.7025 9.7025 9.9842 9.9842 10.2312 10.2312 10.3269 10.3270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5321-0.4987 ( 25568 PWs) bands (ev): -84.5108 -84.5108 -84.5108 -84.5108 -50.2050 -50.2050 -50.2050 -50.2050 -48.5335 -48.5335 -48.5335 -48.5335 -48.3901 -48.3901 -48.3901 -48.3901 -14.1170 -14.1170 -14.1169 -14.1169 -14.0802 -14.0802 -14.0801 -14.0801 -5.5504 -5.5504 -5.5502 -5.5502 -5.2251 -5.2251 -5.2249 -5.2249 -3.0378 -3.0378 -3.0378 -3.0378 -2.8683 -2.8683 -2.8683 -2.8683 -1.8185 -1.8185 -1.8185 -1.8185 -1.5532 -1.5532 -1.5531 -1.5531 -1.2843 -1.2843 -1.2842 -1.2842 -1.1651 -1.1651 -1.1651 -1.1651 3.0107 3.0107 3.0108 3.0108 3.6435 3.6435 3.6437 3.6437 3.8338 3.8338 3.8341 3.8341 4.0912 4.0912 4.0914 4.0914 4.3403 4.3403 4.3404 4.3404 4.5203 4.5203 4.5205 4.5205 5.9368 5.9368 5.9373 5.9373 6.7063 6.7063 6.7065 6.7065 6.8245 6.8245 6.8247 6.8247 7.0864 7.0864 7.0867 7.0867 7.2436 7.2436 7.2443 7.2443 9.5282 9.5282 9.5282 9.5282 9.7124 9.7124 9.7124 9.7124 10.2169 10.2169 10.2170 10.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1131 0.1131 0.1108 0.1108 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5321-0.1468 ( 25597 PWs) bands (ev): -84.5113 -84.5113 -84.5106 -84.5106 -50.2063 -50.2063 -50.2039 -50.2039 -48.5360 -48.5360 -48.5311 -48.5311 -48.3906 -48.3906 -48.3898 -48.3898 -14.1716 -14.1716 -14.1173 -14.1173 -14.0561 -14.0561 -14.0495 -14.0495 -5.6947 -5.6947 -5.3988 -5.3988 -5.2219 -5.2219 -5.2009 -5.2009 -3.0623 -3.0623 -3.0158 -3.0158 -2.9317 -2.9317 -2.7444 -2.7444 -1.8643 -1.8643 -1.7410 -1.7410 -1.6184 -1.6184 -1.4974 -1.4974 -1.4380 -1.4380 -1.2808 -1.2808 -1.1961 -1.1961 -1.0992 -1.0992 2.7716 2.7716 2.9556 2.9556 3.6530 3.6530 3.7577 3.7577 3.8768 3.8768 3.9046 3.9046 3.9925 3.9925 4.0269 4.0269 4.2169 4.2169 4.3785 4.3785 4.4436 4.4436 4.8219 4.8219 5.9412 5.9412 5.9631 5.9631 6.4565 6.4565 6.6382 6.6382 6.6804 6.6804 6.8456 6.8456 6.9065 6.9065 7.2190 7.2190 7.2604 7.2604 7.3452 7.3452 9.4304 9.4304 9.5380 9.5380 9.7804 9.7804 9.9442 9.9442 10.1270 10.1270 10.5526 10.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5321 0.2051 ( 25575 PWs) bands (ev): -84.5114 -84.5114 -84.5103 -84.5103 -50.2071 -50.2071 -50.2031 -50.2031 -48.5374 -48.5374 -48.5296 -48.5296 -48.3908 -48.3908 -48.3895 -48.3895 -14.1889 -14.1889 -14.1583 -14.1583 -14.0261 -14.0261 -14.0216 -14.0216 -5.7923 -5.7923 -5.2641 -5.2641 -5.2230 -5.2230 -5.1508 -5.1508 -3.1212 -3.1212 -3.0970 -3.0970 -2.8181 -2.8181 -2.7046 -2.7046 -1.8738 -1.8738 -1.8486 -1.8486 -1.5842 -1.5842 -1.5097 -1.5097 -1.4099 -1.4099 -1.2763 -1.2763 -1.2129 -1.2129 -1.1107 -1.1107 2.5050 2.5050 2.9608 2.9608 3.5565 3.5565 3.7186 3.7186 3.9248 3.9248 3.9472 3.9472 3.9909 3.9909 4.0388 4.0388 4.1039 4.1039 4.2751 4.2751 4.5701 4.5701 5.1194 5.1194 5.9021 5.9021 6.0233 6.0233 6.1685 6.1685 6.4707 6.4707 6.5706 6.5706 6.6647 6.6647 6.9467 6.9467 7.1873 7.1873 7.3608 7.3608 7.4960 7.4960 9.5036 9.5036 9.7021 9.7021 9.9873 9.9873 10.2141 10.2141 10.3428 10.3428 10.4977 10.4978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0911 0.1905 ( 25572 PWs) bands (ev): -84.5114 -84.5114 -84.5103 -84.5103 -50.2072 -50.2072 -50.2029 -50.2029 -48.5376 -48.5376 -48.5294 -48.5294 -48.3908 -48.3908 -48.3895 -48.3895 -14.2141 -14.2141 -14.1403 -14.1403 -14.0268 -14.0268 -14.0139 -14.0139 -5.7500 -5.7500 -5.2589 -5.2589 -5.1904 -5.1904 -5.1635 -5.1635 -3.1395 -3.1395 -3.1069 -3.1069 -2.9103 -2.9103 -2.6638 -2.6638 -1.9004 -1.9004 -1.8749 -1.8749 -1.6699 -1.6699 -1.4771 -1.4771 -1.3960 -1.3960 -1.3306 -1.3306 -1.2201 -1.2201 -1.0821 -1.0821 2.5208 2.5208 2.9656 2.9656 3.5993 3.5993 3.7962 3.7962 3.9355 3.9355 3.9701 3.9701 4.0347 4.0347 4.1043 4.1043 4.1157 4.1157 4.4490 4.4490 4.5045 4.5045 5.1702 5.1702 5.9393 5.9393 6.0328 6.0328 6.1058 6.1058 6.4878 6.4878 6.5599 6.5599 6.6376 6.6376 6.9933 6.9933 7.2489 7.2489 7.3653 7.3653 7.5238 7.5238 9.4950 9.4950 9.6232 9.6232 9.7333 9.7333 10.0654 10.0654 10.1559 10.1559 10.3046 10.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0911 0.5425 ( 25573 PWs) bands (ev): -84.5113 -84.5113 -84.5104 -84.5104 -50.2068 -50.2068 -50.2034 -50.2034 -48.5369 -48.5369 -48.5302 -48.5302 -48.3907 -48.3907 -48.3896 -48.3896 -14.1753 -14.1753 -14.1495 -14.1495 -14.0362 -14.0362 -14.0332 -14.0332 -5.7702 -5.7702 -5.3272 -5.3272 -5.2387 -5.2387 -5.1752 -5.1752 -3.0859 -3.0859 -3.0510 -3.0510 -2.8296 -2.8296 -2.7274 -2.7274 -1.8391 -1.8391 -1.8004 -1.8004 -1.5619 -1.5619 -1.5127 -1.5127 -1.4215 -1.4215 -1.2841 -1.2841 -1.1727 -1.1727 -1.1059 -1.1059 2.5609 2.5609 2.8638 2.8638 3.6198 3.6198 3.7060 3.7060 3.9329 3.9329 3.9572 3.9572 3.9963 3.9963 4.0388 4.0388 4.0494 4.0494 4.2418 4.2418 4.5352 4.5352 4.9542 4.9542 5.9054 5.9054 6.0083 6.0083 6.3030 6.3030 6.5347 6.5347 6.6111 6.6111 6.7411 6.7411 6.9274 6.9274 7.2091 7.2091 7.3389 7.3389 7.3912 7.3912 9.4915 9.4915 9.7388 9.7388 10.0296 10.0296 10.1820 10.1820 10.2468 10.2468 10.3845 10.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0911 0.8944 ( 25586 PWs) bands (ev): -84.5111 -84.5111 -84.5107 -84.5107 -50.2057 -50.2057 -50.2044 -50.2044 -48.5348 -48.5348 -48.5323 -48.5323 -48.3904 -48.3904 -48.3900 -48.3900 -14.1307 -14.1307 -14.1141 -14.1141 -14.0815 -14.0815 -14.0669 -14.0669 -5.6790 -5.6790 -5.4892 -5.4892 -5.2521 -5.2521 -5.2219 -5.2219 -3.0145 -3.0145 -2.9473 -2.9473 -2.8726 -2.8726 -2.7987 -2.7987 -1.7577 -1.7577 -1.6797 -1.6797 -1.6331 -1.6331 -1.4926 -1.4926 -1.3551 -1.3551 -1.2720 -1.2720 -1.1932 -1.1932 -1.1532 -1.1532 2.8098 2.8098 2.8668 2.8668 3.6319 3.6319 3.7273 3.7273 3.7958 3.7958 3.8414 3.8414 4.0199 4.0199 4.0667 4.0667 4.1558 4.1558 4.1948 4.1948 4.4669 4.4669 4.6526 4.6526 5.9235 5.9235 5.9579 5.9579 6.5986 6.5986 6.7181 6.7181 6.7608 6.7608 6.8070 6.8070 6.9663 6.9663 7.1163 7.1163 7.1687 7.1687 7.2578 7.2578 9.2974 9.2974 9.6981 9.6981 9.9056 9.9056 10.0192 10.0192 10.2323 10.2323 10.4489 10.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0140 0.0140 0.0003 0.0003 0.0000 0.0000 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 = 0.2500-0.0911-0.5133 ( 25612 PWs) bands (ev): -84.5112 -84.5112 -84.5108 -84.5108 -50.2058 -50.2058 -50.2045 -50.2045 -48.5348 -48.5348 -48.5323 -48.5323 -48.3904 -48.3904 -48.3900 -48.3900 -14.1506 -14.1506 -14.0951 -14.0951 -14.0805 -14.0805 -14.0678 -14.0678 -5.6025 -5.6025 -5.5016 -5.5016 -5.2416 -5.2416 -5.2143 -5.2143 -3.0363 -3.0363 -3.0049 -3.0049 -2.9276 -2.9276 -2.8040 -2.8040 -1.8905 -1.8905 -1.7015 -1.7015 -1.6117 -1.6117 -1.4980 -1.4980 -1.3624 -1.3624 -1.2855 -1.2855 -1.1665 -1.1665 -1.1242 -1.1242 2.9152 2.9152 2.9716 2.9716 3.6324 3.6324 3.6845 3.6845 3.8413 3.8413 3.8613 3.8613 4.0674 4.0674 4.1106 4.1106 4.2059 4.2059 4.4154 4.4154 4.4715 4.4715 4.5862 4.5862 5.9378 5.9378 5.9472 5.9472 6.5780 6.5780 6.7195 6.7195 6.7806 6.7806 6.8466 6.8466 6.9845 6.9845 7.1588 7.1588 7.2535 7.2535 7.2874 7.2874 9.2513 9.2513 9.6233 9.6233 9.7767 9.7767 9.9574 9.9574 10.2244 10.2244 10.3520 10.3520 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0911-0.1614 ( 25617 PWs) bands (ev): -84.5115 -84.5115 -84.5106 -84.5106 -50.2068 -50.2068 -50.2034 -50.2034 -48.5369 -48.5369 -48.5302 -48.5302 -48.3907 -48.3907 -48.3897 -48.3897 -14.2057 -14.2057 -14.1175 -14.1175 -14.0411 -14.0411 -14.0307 -14.0307 -5.6755 -5.6755 -5.3344 -5.3344 -5.2204 -5.2204 -5.1708 -5.1708 -3.0861 -3.0861 -3.0688 -3.0688 -2.9960 -2.9960 -2.6991 -2.6991 -1.9490 -1.9490 -1.8068 -1.8068 -1.6197 -1.6197 -1.5171 -1.5171 -1.4449 -1.4449 -1.2895 -1.2895 -1.2350 -1.2350 -1.0628 -1.0628 2.7176 2.7176 2.9738 2.9738 3.6652 3.6652 3.8598 3.8598 3.9295 3.9295 3.9688 3.9688 3.9978 3.9978 4.0233 4.0233 4.2719 4.2719 4.3133 4.3133 4.6488 4.6488 4.9567 4.9567 5.9725 5.9725 5.9815 5.9815 6.2940 6.2940 6.5673 6.5673 6.6208 6.6208 6.7609 6.7609 6.9816 6.9816 7.3133 7.3133 7.3451 7.3451 7.3783 7.3783 9.3624 9.3624 9.4455 9.4455 9.6710 9.6710 9.9218 9.9218 10.0569 10.0569 10.5602 10.5603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1750 0.4399 ( 25588 PWs) bands (ev): -84.5113 -84.5113 -84.5105 -84.5105 -50.2066 -50.2066 -50.2036 -50.2036 -48.5365 -48.5365 -48.5306 -48.5306 -48.3906 -48.3906 -48.3897 -48.3897 -14.1799 -14.1799 -14.1279 -14.1279 -14.0455 -14.0455 -14.0412 -14.0412 -5.7268 -5.7268 -5.3597 -5.3597 -5.2209 -5.2209 -5.1887 -5.1887 -3.0733 -3.0733 -3.0424 -3.0424 -2.9023 -2.9023 -2.7235 -2.7235 -1.8641 -1.8641 -1.7737 -1.7737 -1.5796 -1.5796 -1.5040 -1.5040 -1.4672 -1.4672 -1.2807 -1.2807 -1.1992 -1.1992 -1.0974 -1.0974 2.6905 2.6905 2.9262 2.9262 3.6448 3.6448 3.7691 3.7691 3.9042 3.9042 3.9461 3.9461 3.9708 3.9708 4.0135 4.0135 4.1581 4.1581 4.3770 4.3770 4.4663 4.4663 4.9028 4.9028 5.9335 5.9335 5.9814 5.9814 6.3797 6.3797 6.5876 6.5876 6.6371 6.6371 6.8012 6.8012 6.9107 6.9107 7.2283 7.2283 7.2996 7.2996 7.3632 7.3632 9.4376 9.4376 9.5825 9.5825 9.8402 9.8402 9.9408 9.9408 10.1360 10.1360 10.6191 10.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1750 0.7918 ( 25571 PWs) bands (ev): -84.5109 -84.5109 -84.5107 -84.5107 -50.2054 -50.2054 -50.2047 -50.2047 -48.5342 -48.5342 -48.5329 -48.5329 -48.3902 -48.3902 -48.3900 -48.3900 -14.1169 -14.1169 -14.1042 -14.1042 -14.0906 -14.0906 -14.0812 -14.0812 -5.6383 -5.6383 -5.5525 -5.5525 -5.2576 -5.2576 -5.2417 -5.2417 -2.9570 -2.9570 -2.9106 -2.9106 -2.8844 -2.8844 -2.8299 -2.8299 -1.6866 -1.6866 -1.6509 -1.6509 -1.6063 -1.6063 -1.5636 -1.5636 -1.3027 -1.3027 -1.2579 -1.2579 -1.2188 -1.2188 -1.1898 -1.1898 2.8302 2.8302 2.8534 2.8534 3.6261 3.6261 3.6838 3.6838 3.7751 3.7751 3.8347 3.8347 4.0131 4.0131 4.0664 4.0664 4.2245 4.2245 4.2987 4.2987 4.3197 4.3197 4.4816 4.4816 5.9309 5.9309 5.9499 5.9499 6.6471 6.6471 6.7355 6.7355 6.7685 6.7685 6.8076 6.8076 6.9895 6.9895 7.0672 7.0672 7.1522 7.1522 7.2147 7.2147 9.4747 9.4747 9.5811 9.5811 10.0543 10.0543 10.1828 10.1828 10.2042 10.2042 10.4212 10.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.3431 0.3431 0.0010 0.0010 0.0000 0.0000 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 = 0.2500 0.1750 1.1437 ( 25580 PWs) bands (ev): -84.5111 -84.5111 -84.5106 -84.5106 -50.2060 -50.2060 -50.2041 -50.2041 -48.5354 -48.5354 -48.5317 -48.5317 -48.3904 -48.3904 -48.3899 -48.3899 -14.1488 -14.1488 -14.1193 -14.1193 -14.0667 -14.0667 -14.0587 -14.0587 -5.6965 -5.6965 -5.4526 -5.4526 -5.2503 -5.2503 -5.2150 -5.2150 -3.0234 -3.0234 -2.9629 -2.9629 -2.8890 -2.8890 -2.7735 -2.7735 -1.7855 -1.7855 -1.7026 -1.7026 -1.5926 -1.5926 -1.5020 -1.5020 -1.4018 -1.4018 -1.2860 -1.2860 -1.1776 -1.1776 -1.1319 -1.1319 2.7644 2.7644 2.8660 2.8660 3.6384 3.6384 3.7280 3.7280 3.8355 3.8355 3.8869 3.8869 3.9804 3.9804 4.0730 4.0730 4.2083 4.2083 4.2467 4.2467 4.3847 4.3847 4.6838 4.6838 5.9235 5.9235 5.9677 5.9677 6.5244 6.5244 6.6760 6.6760 6.7257 6.7257 6.8301 6.8301 6.9196 6.9196 7.1579 7.1579 7.1955 7.1955 7.3065 7.3065 9.4346 9.4346 9.6444 9.6444 9.8830 9.8830 10.0009 10.0009 10.2521 10.2521 10.5553 10.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1750-0.2639 ( 25570 PWs) bands (ev): -84.5114 -84.5114 -84.5103 -84.5103 -50.2069 -50.2069 -50.2032 -50.2032 -48.5372 -48.5372 -48.5298 -48.5298 -48.3907 -48.3907 -48.3896 -48.3896 -14.2044 -14.2044 -14.1317 -14.1317 -14.0349 -14.0349 -14.0242 -14.0242 -5.7388 -5.7388 -5.2884 -5.2884 -5.1900 -5.1900 -5.1649 -5.1649 -3.1248 -3.1248 -3.0894 -3.0894 -2.9208 -2.9208 -2.6819 -2.6819 -1.9143 -1.9143 -1.8378 -1.8378 -1.5918 -1.5918 -1.5284 -1.5284 -1.4656 -1.4656 -1.3052 -1.3052 -1.2325 -1.2325 -1.0907 -1.0907 2.6295 2.6295 2.9832 2.9832 3.6466 3.6466 3.8171 3.8171 3.9022 3.9022 3.9570 3.9570 3.9910 3.9910 4.0507 4.0507 4.1318 4.1318 4.4865 4.4865 4.5629 4.5629 5.1100 5.1100 5.9543 5.9543 6.0016 6.0016 6.2266 6.2266 6.5180 6.5180 6.5733 6.5733 6.7117 6.7117 6.9472 6.9472 7.2694 7.2694 7.3629 7.3629 7.4171 7.4171 9.3197 9.3197 9.4933 9.4933 9.7252 9.7252 9.9867 9.9867 10.1103 10.1103 10.5534 10.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1750 0.0880 ( 25577 PWs) bands (ev): -84.5114 -84.5114 -84.5103 -84.5103 -50.2072 -50.2072 -50.2030 -50.2030 -48.5376 -48.5376 -48.5294 -48.5294 -48.3908 -48.3908 -48.3896 -48.3896 -14.2179 -14.2179 -14.1329 -14.1329 -14.0310 -14.0310 -14.0140 -14.0140 -5.7425 -5.7425 -5.2476 -5.2476 -5.1758 -5.1758 -5.1472 -5.1472 -3.1719 -3.1719 -3.0966 -3.0966 -2.9322 -2.9322 -2.6556 -2.6556 -1.9335 -1.9335 -1.8794 -1.8794 -1.6250 -1.6250 -1.5005 -1.5005 -1.4540 -1.4540 -1.3710 -1.3710 -1.2312 -1.2312 -1.0992 -1.0992 2.5934 2.5934 2.9820 2.9820 3.6882 3.6882 3.7919 3.7919 3.9244 3.9244 3.9634 3.9634 4.0025 4.0025 4.1047 4.1047 4.1253 4.1253 4.5276 4.5276 4.6493 4.6493 5.2533 5.2533 5.9708 5.9708 6.0268 6.0268 6.1083 6.1083 6.4767 6.4767 6.5463 6.5463 6.6481 6.6481 6.9684 6.9684 7.3002 7.3002 7.3474 7.3474 7.4888 7.4888 9.1774 9.1774 9.3783 9.3783 9.5113 9.5113 10.1554 10.1554 10.2364 10.2364 10.6104 10.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6232-0.3081 ( 25593 PWs) bands (ev): -84.5109 -84.5109 -84.5109 -84.5109 -50.2051 -50.2051 -50.2051 -50.2051 -48.5336 -48.5336 -48.5335 -48.5335 -48.3902 -48.3902 -48.3902 -48.3902 -14.1151 -14.1151 -14.1076 -14.1076 -14.0888 -14.0888 -14.0820 -14.0820 -5.5945 -5.5945 -5.5560 -5.5560 -5.2453 -5.2453 -5.2295 -5.2295 -3.0185 -3.0185 -2.9554 -2.9554 -2.8838 -2.8838 -2.8342 -2.8342 -1.8137 -1.8137 -1.7020 -1.7020 -1.5856 -1.5856 -1.5118 -1.5118 -1.3171 -1.3171 -1.2576 -1.2576 -1.1955 -1.1955 -1.1677 -1.1677 2.9102 2.9102 2.9287 2.9287 3.6400 3.6400 3.6458 3.6458 3.8009 3.8009 3.8340 3.8340 4.0767 4.0767 4.1035 4.1035 4.1919 4.1919 4.2924 4.2924 4.4648 4.4648 4.5435 4.5435 5.9334 5.9334 5.9419 5.9419 6.6887 6.6887 6.7197 6.7197 6.7921 6.7921 6.8231 6.8231 7.0451 7.0451 7.0716 7.0716 7.1952 7.1952 7.2195 7.2195 9.2525 9.2525 9.6861 9.6861 9.9470 9.9470 9.9597 9.9597 10.1440 10.1440 10.2825 10.2826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7275 0.7275 0.2747 0.2747 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6232 0.0438 ( 25564 PWs) bands (ev): -84.5110 -84.5110 -84.5106 -84.5106 -50.2063 -50.2063 -50.2038 -50.2038 -48.5360 -48.5360 -48.5311 -48.5311 -48.3905 -48.3905 -48.3898 -48.3898 -14.1562 -14.1562 -14.1335 -14.1335 -14.0538 -14.0538 -14.0502 -14.0502 -5.7307 -5.7307 -5.4137 -5.4137 -5.2522 -5.2522 -5.2032 -5.2032 -3.0374 -3.0374 -2.9927 -2.9927 -2.8506 -2.8506 -2.7593 -2.7593 -1.7919 -1.7919 -1.7337 -1.7337 -1.5563 -1.5563 -1.4967 -1.4967 -1.4373 -1.4373 -1.2854 -1.2854 -1.1622 -1.1622 -1.1193 -1.1193 2.6701 2.6701 2.8234 2.8234 3.6406 3.6406 3.7105 3.7105 3.8937 3.8937 3.9217 3.9217 3.9579 3.9579 4.0728 4.0728 4.0946 4.0946 4.2121 4.2121 4.4689 4.4689 4.7691 4.7691 5.9139 5.9139 5.9855 5.9855 6.4511 6.4511 6.6180 6.6180 6.6884 6.6884 6.8272 6.8272 6.8986 6.8986 7.1821 7.1821 7.2398 7.2398 7.3313 7.3313 9.4677 9.4677 9.6470 9.6470 9.8950 9.8950 10.2231 10.2231 10.2825 10.2825 10.4568 10.4568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6232 0.3957 ( 25570 PWs) bands (ev): -84.5115 -84.5115 -84.5101 -84.5101 -50.2070 -50.2070 -50.2031 -50.2031 -48.5374 -48.5374 -48.5296 -48.5296 -48.3908 -48.3908 -48.3895 -48.3895 -14.1869 -14.1869 -14.1596 -14.1596 -14.0273 -14.0273 -14.0212 -14.0212 -5.8021 -5.8021 -5.2560 -5.2560 -5.2093 -5.2093 -5.1462 -5.1462 -3.1386 -3.1386 -3.0997 -3.0997 -2.8017 -2.8017 -2.7073 -2.7073 -1.8933 -1.8933 -1.8460 -1.8460 -1.5645 -1.5645 -1.5219 -1.5219 -1.4306 -1.4306 -1.2584 -1.2584 -1.2129 -1.2129 -1.1376 -1.1376 2.5153 2.5153 2.9776 2.9776 3.5319 3.5319 3.7683 3.7683 3.8846 3.8846 3.9234 3.9234 3.9572 3.9572 4.0167 4.0167 4.1089 4.1089 4.2912 4.2912 4.6804 4.6804 5.1760 5.1760 5.9053 5.9053 6.0213 6.0213 6.1666 6.1666 6.4692 6.4692 6.5515 6.5515 6.6669 6.6669 6.9358 6.9358 7.2146 7.2146 7.3311 7.3311 7.4910 7.4910 9.2711 9.2711 9.4269 9.4269 10.2011 10.2011 10.2555 10.2555 10.3896 10.3896 10.7729 10.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6232-1.0120 ( 25564 PWs) bands (ev): -84.5114 -84.5114 -84.5102 -84.5102 -50.2071 -50.2071 -50.2031 -50.2031 -48.5374 -48.5374 -48.5296 -48.5296 -48.3908 -48.3908 -48.3895 -48.3895 -14.2029 -14.2029 -14.1422 -14.1422 -14.0312 -14.0312 -14.0193 -14.0193 -5.7804 -5.7804 -5.2496 -5.2496 -5.1666 -5.1666 -5.1488 -5.1488 -3.1671 -3.1671 -3.1021 -3.1021 -2.8701 -2.8701 -2.6724 -2.6724 -1.9233 -1.9233 -1.8544 -1.8544 -1.5687 -1.5687 -1.5215 -1.5215 -1.4902 -1.4902 -1.3206 -1.3206 -1.2339 -1.2339 -1.1219 -1.1219 2.5709 2.5709 3.0213 3.0213 3.6034 3.6034 3.8096 3.8096 3.8863 3.8863 3.9250 3.9250 3.9756 3.9756 4.0157 4.0157 4.1025 4.1025 4.4990 4.4990 4.7143 4.7143 5.2631 5.2631 5.9475 5.9475 6.0154 6.0154 6.1594 6.1594 6.4674 6.4674 6.5392 6.5392 6.6743 6.6743 6.9313 6.9313 7.2676 7.2676 7.3396 7.3396 7.4630 7.4630 9.0538 9.0538 9.2980 9.2980 9.9371 9.9371 10.1214 10.1214 10.2959 10.2959 10.5515 10.5515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6232-0.6601 ( 25556 PWs) bands (ev): -84.5111 -84.5111 -84.5104 -84.5104 -50.2063 -50.2063 -50.2038 -50.2038 -48.5359 -48.5359 -48.5311 -48.5311 -48.3905 -48.3905 -48.3898 -48.3898 -14.1706 -14.1706 -14.1174 -14.1174 -14.0583 -14.0583 -14.0486 -14.0486 -5.7055 -5.7055 -5.3728 -5.3728 -5.1978 -5.1978 -5.1918 -5.1918 -3.0926 -3.0926 -3.0410 -3.0410 -2.9342 -2.9342 -2.7408 -2.7408 -1.8735 -1.8735 -1.7452 -1.7452 -1.6738 -1.6738 -1.5221 -1.5221 -1.4030 -1.4030 -1.2735 -1.2735 -1.2227 -1.2227 -1.1013 -1.1013 2.7784 2.7784 3.0575 3.0575 3.6797 3.6797 3.7231 3.7231 3.8482 3.8482 3.8971 3.8971 3.9614 3.9614 4.0515 4.0515 4.1434 4.1434 4.4590 4.4590 4.5665 4.5665 4.9373 4.9373 5.9480 5.9480 5.9539 5.9539 6.4769 6.4769 6.6355 6.6355 6.6876 6.6876 6.8419 6.8419 6.9137 6.9137 7.2242 7.2242 7.2850 7.2850 7.3394 7.3394 9.2921 9.2921 9.4626 9.4626 9.5866 9.5866 10.0852 10.0852 10.2413 10.2413 10.3133 10.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3571-0.0588 ( 25576 PWs) bands (ev): -84.5112 -84.5112 -84.5105 -84.5105 -50.2066 -50.2066 -50.2036 -50.2036 -48.5365 -48.5365 -48.5306 -48.5306 -48.3906 -48.3906 -48.3897 -48.3897 -14.1872 -14.1872 -14.1213 -14.1213 -14.0453 -14.0453 -14.0405 -14.0405 -5.6941 -5.6941 -5.3804 -5.3804 -5.2155 -5.2155 -5.2093 -5.2093 -3.0672 -3.0672 -3.0255 -3.0255 -2.9442 -2.9442 -2.7230 -2.7230 -1.9020 -1.9020 -1.7611 -1.7611 -1.5676 -1.5676 -1.5050 -1.5050 -1.4687 -1.4687 -1.2728 -1.2728 -1.1823 -1.1823 -1.0773 -1.0773 2.6809 2.6809 2.9053 2.9053 3.6428 3.6428 3.7619 3.7619 3.9204 3.9204 3.9612 3.9612 3.9885 3.9885 4.0629 4.0629 4.1551 4.1551 4.4098 4.4098 4.4471 4.4471 4.8443 4.8443 5.9432 5.9432 5.9798 5.9798 6.3699 6.3699 6.5997 6.5997 6.6430 6.6430 6.8016 6.8016 6.9498 6.9498 7.2794 7.2794 7.3038 7.3038 7.3544 7.3544 9.3573 9.3573 9.7437 9.7437 9.7624 9.7624 10.0148 10.0148 10.0721 10.0721 10.5781 10.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3571 0.2931 ( 25583 PWs) bands (ev): -84.5114 -84.5114 -84.5103 -84.5103 -50.2072 -50.2072 -50.2030 -50.2030 -48.5376 -48.5376 -48.5295 -48.5295 -48.3908 -48.3908 -48.3896 -48.3896 -14.1921 -14.1921 -14.1613 -14.1613 -14.0220 -14.0220 -14.0195 -14.0195 -5.7966 -5.7966 -5.2543 -5.2543 -5.2122 -5.2122 -5.1535 -5.1535 -3.1274 -3.1274 -3.1103 -3.1103 -2.8159 -2.8159 -2.7022 -2.7022 -1.8813 -1.8813 -1.8564 -1.8564 -1.6243 -1.6243 -1.4958 -1.4958 -1.3822 -1.3822 -1.2696 -1.2696 -1.2032 -1.2032 -1.1037 -1.1037 2.4567 2.4567 2.9882 2.9882 3.5127 3.5127 3.7173 3.7173 3.9214 3.9214 3.9437 3.9437 3.9747 3.9747 4.0198 4.0198 4.1248 4.1248 4.2634 4.2634 4.6287 4.6287 5.1644 5.1644 5.9010 5.9010 6.0302 6.0302 6.1253 6.1253 6.4848 6.4848 6.5395 6.5395 6.6446 6.6446 6.9633 6.9633 7.2586 7.2586 7.2993 7.2993 7.5324 7.5324 9.5078 9.5078 9.8018 9.8018 10.0973 10.0973 10.1239 10.1239 10.2867 10.2867 10.4809 10.4809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3571 0.6450 ( 25561 PWs) bands (ev): -84.5114 -84.5114 -84.5102 -84.5102 -50.2069 -50.2069 -50.2032 -50.2032 -48.5372 -48.5372 -48.5298 -48.5298 -48.3907 -48.3907 -48.3896 -48.3896 -14.1775 -14.1775 -14.1594 -14.1594 -14.0309 -14.0309 -14.0271 -14.0271 -5.7996 -5.7996 -5.2775 -5.2775 -5.2132 -5.2132 -5.1533 -5.1533 -3.1229 -3.1229 -3.0919 -3.0919 -2.7910 -2.7910 -2.7235 -2.7235 -1.8815 -1.8815 -1.8261 -1.8261 -1.5702 -1.5702 -1.5187 -1.5187 -1.4268 -1.4268 -1.2585 -1.2585 -1.1896 -1.1896 -1.1473 -1.1473 2.5400 2.5400 2.9349 2.9349 3.5612 3.5612 3.7860 3.7860 3.8669 3.8669 3.9156 3.9156 3.9512 3.9512 4.0027 4.0027 4.0792 4.0792 4.2712 4.2712 4.7154 4.7154 5.1257 5.1257 5.9059 5.9059 6.0124 6.0124 6.2337 6.2337 6.4982 6.4982 6.5611 6.5611 6.7031 6.7031 6.9223 6.9223 7.2508 7.2508 7.2957 7.2957 7.4409 7.4409 9.2537 9.2537 9.3500 9.3500 10.1028 10.1028 10.2182 10.2182 10.5062 10.5062 10.6557 10.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3571-0.7626 ( 25585 PWs) bands (ev): -84.5113 -84.5113 -84.5105 -84.5105 -50.2060 -50.2060 -50.2042 -50.2042 -48.5354 -48.5354 -48.5317 -48.5317 -48.3905 -48.3905 -48.3899 -48.3899 -14.1517 -14.1517 -14.1153 -14.1153 -14.0723 -14.0723 -14.0551 -14.0551 -5.6992 -5.6992 -5.4102 -5.4102 -5.2197 -5.2197 -5.1967 -5.1967 -3.0882 -3.0882 -3.0016 -3.0016 -2.9127 -2.9127 -2.7633 -2.7633 -1.8523 -1.8523 -1.7262 -1.7262 -1.6524 -1.6524 -1.5167 -1.5167 -1.3635 -1.3635 -1.2752 -1.2752 -1.1977 -1.1977 -1.1240 -1.1240 2.8022 2.8022 3.0063 3.0063 3.6608 3.6608 3.7578 3.7578 3.7796 3.7796 3.8689 3.8689 3.9888 3.9888 4.0570 4.0570 4.1391 4.1391 4.3444 4.3444 4.5841 4.5841 4.8598 4.8598 5.9380 5.9380 5.9463 5.9463 6.5558 6.5558 6.6958 6.6958 6.7222 6.7222 6.8170 6.8170 6.9594 6.9594 7.1803 7.1803 7.2385 7.2385 7.3009 7.3009 9.1963 9.1963 9.5895 9.5895 9.6130 9.6130 10.1647 10.1647 10.1913 10.1913 10.3226 10.3226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3571-0.4107 ( 25644 PWs) bands (ev): -84.5112 -84.5112 -84.5111 -84.5111 -50.2055 -50.2055 -50.2048 -50.2048 -48.5342 -48.5342 -48.5329 -48.5329 -48.3903 -48.3903 -48.3901 -48.3901 -14.1386 -14.1386 -14.0944 -14.0944 -14.0835 -14.0835 -14.0777 -14.0777 -5.5497 -5.5497 -5.5435 -5.5435 -5.2480 -5.2480 -5.2071 -5.2071 -3.0719 -3.0719 -3.0026 -3.0026 -2.9010 -2.9010 -2.8382 -2.8382 -1.9214 -1.9214 -1.7080 -1.7080 -1.5979 -1.5979 -1.5010 -1.5010 -1.3347 -1.3347 -1.2766 -1.2766 -1.1527 -1.1527 -1.1446 -1.1446 2.9632 2.9632 3.0112 3.0112 3.6337 3.6337 3.6588 3.6588 3.8101 3.8101 3.8584 3.8584 4.0388 4.0388 4.1600 4.1600 4.2258 4.2258 4.4410 4.4410 4.5105 4.5105 4.5798 4.5798 5.9302 5.9302 5.9449 5.9449 6.6267 6.6267 6.7544 6.7544 6.7989 6.7989 6.8473 6.8473 7.0340 7.0340 7.1446 7.1446 7.2491 7.2491 7.2771 7.2771 9.1733 9.1733 9.6682 9.6682 9.7331 9.7331 9.8362 9.8362 10.2745 10.2745 10.2959 10.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8578 0.8578 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 0.1821-0.3811 ( 25544 PWs) bands (ev): -84.5114 -84.5114 -84.5100 -84.5100 -50.2071 -50.2071 -50.2030 -50.2030 -48.5376 -48.5376 -48.5294 -48.5294 -48.3908 -48.3908 -48.3895 -48.3895 -14.1863 -14.1863 -14.1688 -14.1688 -14.0203 -14.0203 -14.0195 -14.0195 -5.8050 -5.8050 -5.2387 -5.2387 -5.2272 -5.2272 -5.1413 -5.1413 -3.1240 -3.1240 -3.1191 -3.1191 -2.7920 -2.7920 -2.7119 -2.7119 -1.8741 -1.8741 -1.8697 -1.8697 -1.5861 -1.5861 -1.5150 -1.5150 -1.3930 -1.3930 -1.2550 -1.2550 -1.2286 -1.2286 -1.1166 -1.1166 2.4661 2.4661 3.0153 3.0153 3.5023 3.5023 3.7006 3.7006 3.9234 3.9234 3.9489 3.9489 3.9666 3.9666 4.0393 4.0393 4.1275 4.1275 4.2415 4.2415 4.5958 4.5958 5.1776 5.1776 5.8940 5.8940 6.0320 6.0320 6.1074 6.1074 6.4498 6.4498 6.5585 6.5585 6.6374 6.6374 6.9541 6.9541 7.1744 7.1744 7.3562 7.3562 7.5459 7.5459 9.5716 9.5716 9.7456 9.7456 9.9717 9.9717 10.2946 10.2946 10.4183 10.4183 10.4903 10.4903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.1821-0.0292 ( 25573 PWs) bands (ev): -84.5113 -84.5113 -84.5103 -84.5103 -50.2068 -50.2068 -50.2034 -50.2034 -48.5369 -48.5369 -48.5302 -48.5302 -48.3907 -48.3907 -48.3896 -48.3896 -14.1856 -14.1856 -14.1386 -14.1386 -14.0378 -14.0378 -14.0327 -14.0327 -5.7544 -5.7544 -5.3227 -5.3227 -5.2211 -5.2211 -5.1748 -5.1748 -3.0906 -3.0906 -3.0637 -3.0637 -2.8719 -2.8719 -2.7099 -2.7099 -1.8648 -1.8648 -1.8055 -1.8055 -1.5586 -1.5586 -1.5184 -1.5184 -1.4604 -1.4604 -1.2816 -1.2816 -1.2019 -1.2019 -1.1004 -1.1004 2.6155 2.6155 2.9150 2.9150 3.6255 3.6255 3.7596 3.7596 3.9241 3.9241 3.9423 3.9423 3.9937 3.9937 4.0278 4.0278 4.1050 4.1050 4.3487 4.3487 4.5036 4.5036 4.9825 4.9825 5.9227 5.9227 5.9994 5.9994 6.3032 6.3032 6.5385 6.5385 6.6072 6.6072 6.7475 6.7475 6.9250 6.9250 7.2175 7.2175 7.3488 7.3488 7.3861 7.3861 9.4513 9.4513 9.6163 9.6163 9.8993 9.8993 10.0200 10.0200 10.1528 10.1528 10.6900 10.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1821 0.3227 ( 25605 PWs) bands (ev): -84.5111 -84.5111 -84.5108 -84.5108 -50.2058 -50.2058 -50.2044 -50.2044 -48.5348 -48.5348 -48.5323 -48.5323 -48.3904 -48.3904 -48.3900 -48.3900 -14.1476 -14.1476 -14.0975 -14.0975 -14.0846 -14.0846 -14.0645 -14.0645 -5.6232 -5.6232 -5.4766 -5.4766 -5.2280 -5.2280 -5.2150 -5.2150 -3.0518 -3.0518 -3.0053 -3.0053 -2.9330 -2.9330 -2.8017 -2.8017 -1.8552 -1.8552 -1.7545 -1.7545 -1.6140 -1.6140 -1.5135 -1.5135 -1.3463 -1.3463 -1.2786 -1.2786 -1.1849 -1.1849 -1.1246 -1.1246 2.9215 2.9215 3.0169 3.0169 3.6462 3.6462 3.6867 3.6867 3.8257 3.8257 3.8630 3.8630 4.0426 4.0426 4.0895 4.0895 4.3148 4.3148 4.3481 4.3481 4.4357 4.4357 4.6651 4.6651 5.9374 5.9374 5.9453 5.9453 6.5966 6.5966 6.7274 6.7274 6.7762 6.7762 6.8304 6.8304 6.9980 6.9980 7.1500 7.1500 7.2473 7.2473 7.2866 7.2866 9.4561 9.4561 9.4872 9.4872 9.7015 9.7015 10.0211 10.0211 10.0659 10.0659 10.2922 10.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9883 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4482-0.1317 ( 25558 PWs) bands (ev): -84.5111 -84.5111 -84.5104 -84.5104 -50.2066 -50.2066 -50.2035 -50.2035 -48.5365 -48.5365 -48.5306 -48.5306 -48.3906 -48.3906 -48.3897 -48.3897 -14.1619 -14.1619 -14.1466 -14.1466 -14.0443 -14.0443 -14.0411 -14.0411 -5.7593 -5.7593 -5.3648 -5.3648 -5.2480 -5.2480 -5.1859 -5.1859 -3.0641 -3.0641 -3.0251 -3.0251 -2.8229 -2.8229 -2.7483 -2.7483 -1.8085 -1.8085 -1.7726 -1.7726 -1.5579 -1.5579 -1.5014 -1.5014 -1.4278 -1.4278 -1.2907 -1.2907 -1.1614 -1.1614 -1.1164 -1.1164 2.6110 2.6110 2.8306 2.8306 3.6339 3.6339 3.7125 3.7125 3.9261 3.9261 3.9437 3.9437 3.9670 3.9670 4.0304 4.0304 4.0589 4.0589 4.2099 4.2099 4.5270 4.5270 4.8726 4.8726 5.9063 5.9063 5.9986 5.9986 6.3790 6.3790 6.5702 6.5702 6.6474 6.6474 6.7874 6.7874 6.9059 6.9059 7.1954 7.1954 7.2986 7.2986 7.3506 7.3506 9.4640 9.4640 9.6470 9.6470 10.0001 10.0001 10.1874 10.1874 10.2292 10.2292 10.5039 10.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4482 0.2202 ( 25596 PWs) bands (ev): -84.5110 -84.5110 -84.5109 -84.5109 -50.2054 -50.2054 -50.2048 -50.2048 -48.5342 -48.5342 -48.5329 -48.5329 -48.3903 -48.3903 -48.3901 -48.3901 -14.1280 -14.1280 -14.0940 -14.0940 -14.0916 -14.0916 -14.0798 -14.0798 -5.6056 -5.6056 -5.5554 -5.5554 -5.2456 -5.2456 -5.2360 -5.2360 -2.9957 -2.9957 -2.9480 -2.9480 -2.8963 -2.8963 -2.8199 -2.8199 -1.8034 -1.8034 -1.6683 -1.6683 -1.5865 -1.5865 -1.5254 -1.5254 -1.3288 -1.3288 -1.2647 -1.2647 -1.1829 -1.1829 -1.1701 -1.1701 2.8703 2.8703 2.9030 2.9030 3.6263 3.6263 3.6666 3.6666 3.7956 3.7956 3.8445 3.8445 4.0526 4.0526 4.1119 4.1119 4.1873 4.1873 4.2765 4.2765 4.4588 4.4588 4.5141 4.5141 5.9372 5.9372 5.9419 5.9419 6.6392 6.6392 6.7486 6.7486 6.7782 6.7782 6.8117 6.8117 7.0012 7.0012 7.0953 7.0953 7.1958 7.1958 7.2277 7.2277 9.2883 9.2883 9.6402 9.6402 9.9560 9.9560 10.0695 10.0695 10.2100 10.2100 10.3577 10.3577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 0.0625 0.0625 0.0000 0.0000 0.0000 0.0000 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 0.4482 0.5721 ( 25573 PWs) bands (ev): -84.5111 -84.5111 -84.5106 -84.5106 -50.2060 -50.2060 -50.2041 -50.2041 -48.5354 -48.5354 -48.5316 -48.5316 -48.3904 -48.3904 -48.3899 -48.3899 -14.1563 -14.1563 -14.1109 -14.1109 -14.0721 -14.0721 -14.0553 -14.0553 -5.6825 -5.6825 -5.4143 -5.4143 -5.2130 -5.2130 -5.2025 -5.2025 -3.0849 -3.0849 -3.0022 -3.0022 -2.9374 -2.9374 -2.7660 -2.7660 -1.8559 -1.8559 -1.7429 -1.7429 -1.6501 -1.6501 -1.5210 -1.5210 -1.3693 -1.3693 -1.2734 -1.2734 -1.2035 -1.2035 -1.1147 -1.1147 2.8310 2.8310 3.0367 3.0367 3.6659 3.6659 3.7275 3.7275 3.8009 3.8009 3.8791 3.8791 3.9804 3.9804 4.0732 4.0732 4.1874 4.1874 4.3999 4.3999 4.5195 4.5195 4.8389 4.8389 5.9414 5.9414 5.9465 5.9465 6.5507 6.5507 6.6912 6.6912 6.7315 6.7315 6.8253 6.8253 6.9605 6.9605 7.1813 7.1813 7.2537 7.2537 7.3124 7.3124 9.2846 9.2846 9.5737 9.5737 9.6333 9.6333 9.9919 9.9919 10.1986 10.1986 10.3300 10.3300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.4482-0.8356 ( 25547 PWs) bands (ev): -84.5113 -84.5113 -84.5102 -84.5102 -50.2069 -50.2069 -50.2032 -50.2032 -48.5372 -48.5372 -48.5298 -48.5298 -48.3907 -48.3907 -48.3896 -48.3896 -14.1993 -14.1993 -14.1362 -14.1362 -14.0347 -14.0347 -14.0254 -14.0254 -5.7649 -5.7649 -5.2714 -5.2714 -5.1685 -5.1685 -5.1574 -5.1574 -3.1460 -3.1460 -3.0993 -3.0993 -2.8908 -2.8908 -2.6813 -2.6813 -1.9147 -1.9147 -1.8363 -1.8363 -1.5910 -1.5910 -1.5216 -1.5216 -1.4897 -1.4897 -1.3062 -1.3062 -1.2443 -1.2443 -1.1094 -1.1094 2.6137 2.6137 3.0298 3.0298 3.6444 3.6444 3.7747 3.7747 3.9059 3.9059 3.9445 3.9445 3.9672 3.9672 4.0365 4.0365 4.0589 4.0589 4.5243 4.5243 4.6891 4.6891 5.2010 5.2010 5.9563 5.9563 5.9977 5.9977 6.2312 6.2312 6.5033 6.5033 6.5532 6.5532 6.7176 6.7176 6.9204 6.9204 7.2879 7.2879 7.3425 7.3425 7.4103 7.4103 9.1000 9.1000 9.2981 9.2981 9.9435 9.9435 9.9626 9.9626 10.2274 10.2274 10.5077 10.5077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4482-0.4837 ( 25558 PWs) bands (ev): -84.5115 -84.5115 -84.5100 -84.5100 -50.2071 -50.2071 -50.2030 -50.2030 -48.5375 -48.5375 -48.5295 -48.5295 -48.3908 -48.3908 -48.3895 -48.3895 -14.1950 -14.1950 -14.1570 -14.1570 -14.0263 -14.0263 -14.0170 -14.0170 -5.8039 -5.8039 -5.2401 -5.2401 -5.1924 -5.1924 -5.1404 -5.1404 -3.1608 -3.1608 -3.1060 -3.1060 -2.8140 -2.8140 -2.6904 -2.6904 -1.9125 -1.9125 -1.8586 -1.8586 -1.5676 -1.5676 -1.5197 -1.5197 -1.4423 -1.4423 -1.2715 -1.2715 -1.2245 -1.2245 -1.1410 -1.1410 2.5107 2.5107 3.0183 3.0183 3.5116 3.5116 3.7916 3.7916 3.8735 3.8735 3.9208 3.9208 3.9582 3.9582 4.0105 4.0105 4.1292 4.1292 4.3427 4.3427 4.7109 4.7109 5.2504 5.2504 5.9131 5.9131 6.0287 6.0287 6.1145 6.1145 6.4513 6.4513 6.5368 6.5368 6.6462 6.6462 6.9403 6.9403 7.2199 7.2199 7.3301 7.3301 7.5181 7.5181 9.1690 9.1690 9.3603 9.3603 10.1610 10.1610 10.3345 10.3345 10.5032 10.5032 10.7414 10.7415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3500-0.8798 ( 25588 PWs) bands (ev): -84.5109 -84.5109 -84.5109 -84.5109 -50.2051 -50.2051 -50.2051 -50.2051 -48.5336 -48.5336 -48.5336 -48.5336 -48.3901 -48.3901 -48.3901 -48.3901 -14.1032 -14.1032 -14.1028 -14.1028 -14.0936 -14.0936 -14.0933 -14.0933 -5.6008 -5.6008 -5.6006 -5.6006 -5.2484 -5.2484 -5.2482 -5.2482 -2.9434 -2.9434 -2.9432 -2.9432 -2.8457 -2.8457 -2.8455 -2.8455 -1.6799 -1.6799 -1.6799 -1.6799 -1.5737 -1.5737 -1.5736 -1.5736 -1.2636 -1.2636 -1.2635 -1.2635 -1.2090 -1.2090 -1.2090 -1.2090 2.8322 2.8322 2.8323 2.8323 3.6468 3.6468 3.6471 3.6471 3.7925 3.7925 3.7928 3.7928 4.0600 4.0600 4.0602 4.0602 4.1435 4.1435 4.1436 4.1436 4.5174 4.5174 4.5174 4.5174 5.9388 5.9388 5.9394 5.9394 6.7003 6.7003 6.7003 6.7003 6.7928 6.7928 6.7931 6.7931 7.0283 7.0283 7.0287 7.0287 7.1794 7.1794 7.1799 7.1799 9.4633 9.4633 9.4634 9.4634 10.0251 10.0251 10.0252 10.0252 10.5050 10.5050 10.5051 10.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9014 0.9014 0.8990 0.8990 0.0001 0.0001 0.0001 0.0001 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 =-0.5000-0.3500-0.5279 ( 25589 PWs) bands (ev): -84.5113 -84.5113 -84.5105 -84.5105 -50.2063 -50.2063 -50.2039 -50.2039 -48.5360 -48.5360 -48.5311 -48.5311 -48.3906 -48.3906 -48.3898 -48.3898 -14.1555 -14.1555 -14.1330 -14.1330 -14.0565 -14.0565 -14.0491 -14.0491 -5.7420 -5.7420 -5.3870 -5.3870 -5.2328 -5.2328 -5.1899 -5.1899 -3.0679 -3.0679 -3.0244 -3.0244 -2.8449 -2.8449 -2.7529 -2.7529 -1.8207 -1.8207 -1.7354 -1.7354 -1.6318 -1.6318 -1.4836 -1.4836 -1.4071 -1.4071 -1.2850 -1.2850 -1.1765 -1.1765 -1.1290 -1.1290 2.7062 2.7062 2.8830 2.8830 3.6395 3.6395 3.7920 3.7920 3.8456 3.8456 3.8885 3.8885 3.9752 3.9752 4.0204 4.0204 4.0406 4.0406 4.2530 4.2530 4.6125 4.6125 4.8827 4.8827 5.9195 5.9195 5.9741 5.9741 6.4675 6.4675 6.6274 6.6274 6.6764 6.6764 6.8327 6.8327 6.8923 6.8923 7.2136 7.2136 7.2386 7.2386 7.3045 7.3045 9.2441 9.2441 9.4717 9.4717 9.8323 9.8323 10.2106 10.2106 10.3276 10.3276 10.3502 10.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3500-0.1760 ( 25529 PWs) bands (ev): -84.5112 -84.5112 -84.5101 -84.5101 -50.2070 -50.2070 -50.2030 -50.2030 -48.5374 -48.5374 -48.5295 -48.5295 -48.3907 -48.3907 -48.3895 -48.3895 -14.2015 -14.2015 -14.1433 -14.1433 -14.0315 -14.0315 -14.0196 -14.0196 -5.7890 -5.7890 -5.2414 -5.2414 -5.1550 -5.1550 -5.1438 -5.1438 -3.1794 -3.1794 -3.1057 -3.1057 -2.8634 -2.8634 -2.6704 -2.6704 -1.9307 -1.9307 -1.8525 -1.8525 -1.5760 -1.5760 -1.5137 -1.5137 -1.4989 -1.4989 -1.3270 -1.3270 -1.2425 -1.2425 -1.1295 -1.1295 2.5606 2.5606 3.0465 3.0465 3.6205 3.6205 3.7781 3.7781 3.9029 3.9029 3.9165 3.9165 3.9693 3.9693 3.9782 3.9782 4.1054 4.1054 4.5209 4.5209 4.7960 4.7960 5.3114 5.3114 5.9540 5.9540 6.0139 6.0139 6.1591 6.1591 6.4581 6.4581 6.5304 6.5304 6.6769 6.6769 6.9232 6.9232 7.2889 7.2889 7.3284 7.3284 7.4575 7.4575 8.9486 8.9486 9.2142 9.2142 10.0294 10.0294 10.0872 10.0872 10.2273 10.2273 10.4885 10.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0584 ev ! total energy = -804.01421985 Ry Harris-Foulkes estimate = -804.01421985 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -698.68259910 Ry hartree contribution = 380.69664622 Ry xc contribution = -103.60773825 Ry ewald contribution = -382.42031002 Ry smearing contrib. (-TS) = -0.00021870 Ry convergence has been achieved in 14 iterations Writing output data file Cs2CoS2.save init_run : 15.47s CPU 15.71s WALL ( 1 calls) electrons : 738.17s CPU 742.76s WALL ( 1 calls) Called by init_run: wfcinit : 14.64s CPU 14.78s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 634.13s CPU 638.15s WALL ( 14 calls) sum_band : 97.25s CPU 97.79s WALL ( 14 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.23s CPU 0.23s WALL ( 15 calls) newd : 6.75s CPU 6.78s WALL ( 15 calls) mix_rho : 0.13s CPU 0.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.05s CPU 2.14s WALL ( 1218 calls) cegterg : 594.32s CPU 598.08s WALL ( 588 calls) Called by sum_band: sum_band:bec : 3.14s CPU 3.12s WALL ( 588 calls) addusdens : 0.71s CPU 0.73s WALL ( 14 calls) Called by *egterg: h_psi : 478.69s CPU 482.07s WALL ( 2679 calls) s_psi : 18.22s CPU 18.37s WALL ( 2679 calls) g_psi : 0.52s CPU 0.48s WALL ( 2049 calls) cdiaghg : 60.83s CPU 61.11s WALL ( 2637 calls) cegterg:over : 17.88s CPU 17.72s WALL ( 2049 calls) cegterg:upda : 14.58s CPU 14.71s WALL ( 2049 calls) cegterg:last : 5.29s CPU 5.26s WALL ( 588 calls) cdiaghg:chol : 2.66s CPU 2.79s WALL ( 2637 calls) cdiaghg:inve : 1.98s CPU 2.01s WALL ( 2637 calls) cdiaghg:para : 4.05s CPU 4.15s WALL ( 5274 calls) Called by h_psi: h_psi:vloc : 417.92s CPU 421.52s WALL ( 2679 calls) h_psi:vnl : 59.88s CPU 59.74s WALL ( 2679 calls) add_vuspsi : 33.62s CPU 33.37s WALL ( 2679 calls) General routines calbec : 35.88s CPU 36.03s WALL ( 3267 calls) fft : 0.38s CPU 0.38s WALL ( 281 calls) fftw : 475.53s CPU 479.66s WALL ( 822992 calls) Parallel routines fft_scatter : 208.08s CPU 209.85s WALL ( 823273 calls) PWSCF : 12m53.54s CPU 13m 2.87s WALL This run was terminated on: 12:21: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=