Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:57:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 30 9 719 486 91 Max 39 31 10 721 501 93 Sum 1403 1085 359 25925 17801 3315 bravais-lattice index = 14 lattice parameter (alat) = 11.5835 a.u. unit-cell volume = 423.9084 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.583484 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.832956 celldm(5)= 0.832956 celldm(6)= 0.832956 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.832956 0.553340 0.000000 ) a(3) = ( 0.832956 0.251456 0.492904 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.505325 -0.921950 ) b(2) = ( 0.000000 1.807208 -0.921950 ) b(3) = ( 0.000000 0.000000 2.028791 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ni 10.00 58.69340 Ni( 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= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2535989), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5071978), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7607967), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0143956), wk = 0.0019531 k( 6) = ( 0.0000000 0.2259010 -0.1152437), wk = 0.0039062 k( 7) = ( 0.0000000 0.2259010 0.1383552), wk = 0.0039062 k( 8) = ( 0.0000000 0.2259010 0.3919541), wk = 0.0039062 k( 9) = ( 0.0000000 0.2259010 0.6455529), wk = 0.0039062 k( 10) = ( 0.0000000 0.2259010 -1.1296393), wk = 0.0039062 k( 11) = ( 0.0000000 0.2259010 -0.8760404), wk = 0.0039062 k( 12) = ( 0.0000000 0.2259010 -0.6224415), wk = 0.0039062 k( 13) = ( 0.0000000 0.2259010 -0.3688426), wk = 0.0039062 k( 14) = ( 0.0000000 0.4518021 -0.2304874), wk = 0.0039062 k( 15) = ( 0.0000000 0.4518021 0.0231114), wk = 0.0039062 k( 16) = ( 0.0000000 0.4518021 0.2767103), wk = 0.0039062 k( 17) = ( 0.0000000 0.4518021 0.5303092), wk = 0.0039062 k( 18) = ( 0.0000000 0.4518021 -1.2448830), wk = 0.0039062 k( 19) = ( 0.0000000 0.4518021 -0.9912841), wk = 0.0039062 k( 20) = ( 0.0000000 0.4518021 -0.7376852), wk = 0.0039062 k( 21) = ( 0.0000000 0.4518021 -0.4840863), wk = 0.0039062 k( 22) = ( 0.0000000 0.6777031 -0.3457312), wk = 0.0039062 k( 23) = ( 0.0000000 0.6777031 -0.0921323), wk = 0.0039062 k( 24) = ( 0.0000000 0.6777031 0.1614666), wk = 0.0039062 k( 25) = ( 0.0000000 0.6777031 0.4150655), wk = 0.0039062 k( 26) = ( 0.0000000 0.6777031 -1.3601267), wk = 0.0039062 k( 27) = ( 0.0000000 0.6777031 -1.1065278), wk = 0.0039062 k( 28) = ( 0.0000000 0.6777031 -0.8529290), wk = 0.0039062 k( 29) = ( 0.0000000 0.6777031 -0.5993301), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9036042 0.4609749), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9036042 0.7145738), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9036042 0.9681727), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9036042 1.2217716), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9036042 -0.5534207), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1881656 -0.1152437), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1881656 0.1383552), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1881656 0.3919541), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1881656 0.6455529), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1881656 -1.1296393), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1881656 -0.8760404), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1881656 -0.6224415), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1881656 -0.3688426), wk = 0.0039062 k( 43) = ( 0.1250000 0.0377355 -0.2304874), wk = 0.0039062 k( 44) = ( 0.1250000 0.0377355 0.0231114), wk = 0.0039062 k( 45) = ( 0.1250000 0.0377355 0.2767103), wk = 0.0039062 k( 46) = ( 0.1250000 0.0377355 0.5303092), wk = 0.0039062 k( 47) = ( 0.1250000 0.0377355 -1.2448830), wk = 0.0039062 k( 48) = ( 0.1250000 0.0377355 -0.9912841), wk = 0.0039062 k( 49) = ( 0.1250000 0.0377355 -0.7376852), wk = 0.0039062 k( 50) = ( 0.1250000 0.0377355 -0.4840863), wk = 0.0039062 k( 51) = ( 0.1250000 0.2636365 -0.3457312), wk = 0.0039062 k( 52) = ( 0.1250000 0.2636365 -0.0921323), wk = 0.0039062 k( 53) = ( 0.1250000 0.2636365 0.1614666), wk = 0.0039062 k( 54) = ( 0.1250000 0.2636365 0.4150655), wk = 0.0039062 k( 55) = ( 0.1250000 0.2636365 -1.3601267), wk = 0.0039062 k( 56) = ( 0.1250000 0.2636365 -1.1065278), wk = 0.0039062 k( 57) = ( 0.1250000 0.2636365 -0.8529290), wk = 0.0039062 k( 58) = ( 0.1250000 0.2636365 -0.5993301), wk = 0.0039062 k( 59) = ( 0.1250000 0.4895376 -0.4609749), wk = 0.0039062 k( 60) = ( 0.1250000 0.4895376 -0.2073760), wk = 0.0039062 k( 61) = ( 0.1250000 0.4895376 0.0462229), wk = 0.0039062 k( 62) = ( 0.1250000 0.4895376 0.2998218), wk = 0.0039062 k( 63) = ( 0.1250000 0.4895376 -1.4753705), wk = 0.0039062 k( 64) = ( 0.1250000 0.4895376 -1.2217716), wk = 0.0039062 k( 65) = ( 0.1250000 0.4895376 -0.9681727), wk = 0.0039062 k( 66) = ( 0.1250000 0.4895376 -0.7145738), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0917697 0.3457312), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0917697 0.5993301), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0917697 0.8529290), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0917697 1.1065278), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0917697 -0.6686644), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0917697 -0.4150655), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0917697 -0.1614666), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0917697 0.0921323), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8658687 0.2304874), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8658687 0.4840863), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8658687 0.7376852), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8658687 0.9912841), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8658687 -0.7839081), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8658687 -0.5303092), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8658687 -0.2767103), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8658687 -0.0231114), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6399676 0.1152437), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6399676 0.3688426), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6399676 0.6224415), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6399676 0.8760404), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6399676 -0.8991518), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6399676 -0.6455529), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6399676 -0.3919541), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6399676 -0.1383552), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4140666 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4140666 0.2535989), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4140666 0.5071978), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4140666 0.7607967), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4140666 -1.0143956), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4140666 -0.7607967), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4140666 -0.5071978), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4140666 -0.2535989), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3763311 -0.2304874), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3763311 0.0231114), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3763311 0.2767103), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3763311 0.5303092), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3763311 -1.2448830), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3763311 -0.9912841), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3763311 -0.7376852), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3763311 -0.4840863), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1504301 -0.3457312), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1504301 -0.0921323), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1504301 0.1614666), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1504301 0.4150655), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1504301 -1.3601267), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1504301 -1.1065278), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1504301 -0.8529290), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1504301 -0.5993301), wk = 0.0039062 k( 115) = ( 0.2500000 0.0754710 -0.4609749), wk = 0.0039062 k( 116) = ( 0.2500000 0.0754710 -0.2073760), wk = 0.0039062 k( 117) = ( 0.2500000 0.0754710 0.0462229), wk = 0.0039062 k( 118) = ( 0.2500000 0.0754710 0.2998218), wk = 0.0039062 k( 119) = ( 0.2500000 0.0754710 -1.4753705), wk = 0.0039062 k( 120) = ( 0.2500000 0.0754710 -1.2217716), wk = 0.0039062 k( 121) = ( 0.2500000 0.0754710 -0.9681727), wk = 0.0039062 k( 122) = ( 0.2500000 0.0754710 -0.7145738), wk = 0.0039062 k( 123) = ( 0.2500000 0.3013720 -0.5762186), wk = 0.0039062 k( 124) = ( 0.2500000 0.3013720 -0.3226197), wk = 0.0039062 k( 125) = ( 0.2500000 0.3013720 -0.0690208), wk = 0.0039062 k( 126) = ( 0.2500000 0.3013720 0.1845780), wk = 0.0039062 k( 127) = ( 0.2500000 0.3013720 -1.5906142), wk = 0.0039062 k( 128) = ( 0.2500000 0.3013720 -1.3370153), wk = 0.0039062 k( 129) = ( 0.2500000 0.3013720 -1.0834164), wk = 0.0039062 k( 130) = ( 0.2500000 0.3013720 -0.8298175), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2799353 0.2304874), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2799353 0.4840863), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2799353 0.7376852), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2799353 0.9912841), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2799353 -0.7839081), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2799353 -0.5303092), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2799353 -0.2767103), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2799353 -0.0231114), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0540342 0.1152437), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0540342 0.3688426), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0540342 0.6224415), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0540342 0.8760404), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0540342 -0.8991518), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0540342 -0.6455529), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0540342 -0.3919541), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0540342 -0.1383552), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8281332 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8281332 0.2535989), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8281332 0.5071978), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8281332 0.7607967), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8281332 -1.0143956), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8281332 -0.7607967), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8281332 -0.5071978), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8281332 -0.2535989), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6022322 -0.1152437), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6022322 0.1383552), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6022322 0.3919541), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6022322 0.6455529), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6022322 -1.1296393), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6022322 -0.8760404), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6022322 -0.6224415), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6022322 -0.3688426), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5644967 -0.3457312), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5644967 -0.0921323), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5644967 0.1614666), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5644967 0.4150655), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5644967 -1.3601267), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5644967 -1.1065278), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5644967 -0.8529290), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5644967 -0.5993301), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3385957 -0.4609749), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3385957 -0.2073760), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3385957 0.0462229), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3385957 0.2998218), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3385957 -1.4753705), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3385957 -1.2217716), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3385957 -0.9681727), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3385957 -0.7145738), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1126946 -0.5762186), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1126946 -0.3226197), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1126946 -0.0690208), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1126946 0.1845780), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1126946 -1.5906142), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1126946 -1.3370153), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1126946 -1.0834164), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1126946 -0.8298175), wk = 0.0039062 k( 187) = ( 0.3750000 0.1132064 -0.6914623), wk = 0.0039062 k( 188) = ( 0.3750000 0.1132064 -0.4378635), wk = 0.0039062 k( 189) = ( 0.3750000 0.1132064 -0.1842646), wk = 0.0039062 k( 190) = ( 0.3750000 0.1132064 0.0693343), wk = 0.0039062 k( 191) = ( 0.3750000 0.1132064 -1.7058579), wk = 0.0039062 k( 192) = ( 0.3750000 0.1132064 -1.4522590), wk = 0.0039062 k( 193) = ( 0.3750000 0.1132064 -1.1986601), wk = 0.0039062 k( 194) = ( 0.3750000 0.1132064 -0.9450612), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4681009 0.1152437), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4681009 0.3688426), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4681009 0.6224415), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4681009 0.8760404), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4681009 -0.8991518), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4681009 -0.6455529), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4681009 -0.3919541), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4681009 -0.1383552), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2421998 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2421998 0.2535989), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2421998 0.5071978), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2421998 0.7607967), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2421998 -1.0143956), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2421998 -0.7607967), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2421998 -0.5071978), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2421998 -0.2535989), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0162988 -0.1152437), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0162988 0.1383552), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0162988 0.3919541), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0162988 0.6455529), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0162988 -1.1296393), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0162988 -0.8760404), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0162988 -0.6224415), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0162988 -0.3688426), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7903977 -0.2304874), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7903977 0.0231114), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7903977 0.2767103), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7903977 0.5303092), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7903977 -1.2448830), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7903977 -0.9912841), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7903977 -0.7376852), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7903977 -0.4840863), wk = 0.0039062 k( 227) = ( -0.5000000 0.7526623 0.4609749), wk = 0.0019531 k( 228) = ( -0.5000000 0.7526623 0.7145738), wk = 0.0039062 k( 229) = ( -0.5000000 0.7526623 0.9681727), wk = 0.0039062 k( 230) = ( -0.5000000 0.7526623 1.2217716), wk = 0.0039062 k( 231) = ( -0.5000000 0.7526623 -0.5534207), wk = 0.0019531 k( 232) = ( -0.5000000 0.9785633 0.3457312), wk = 0.0039062 k( 233) = ( -0.5000000 0.9785633 0.5993301), wk = 0.0039062 k( 234) = ( -0.5000000 0.9785633 0.8529290), wk = 0.0039062 k( 235) = ( -0.5000000 0.9785633 1.1065278), wk = 0.0039062 k( 236) = ( -0.5000000 0.9785633 -0.6686644), wk = 0.0039062 k( 237) = ( -0.5000000 0.9785633 -0.4150655), wk = 0.0039062 k( 238) = ( -0.5000000 0.9785633 -0.1614666), wk = 0.0039062 k( 239) = ( -0.5000000 0.9785633 0.0921323), wk = 0.0039062 k( 240) = ( -0.5000000 1.2044643 0.2304874), wk = 0.0039062 k( 241) = ( -0.5000000 1.2044643 0.4840863), wk = 0.0039062 k( 242) = ( -0.5000000 1.2044643 0.7376852), wk = 0.0039062 k( 243) = ( -0.5000000 1.2044643 0.9912841), wk = 0.0039062 k( 244) = ( -0.5000000 1.2044643 -0.7839081), wk = 0.0039062 k( 245) = ( -0.5000000 1.2044643 -0.5303092), wk = 0.0039062 k( 246) = ( -0.5000000 1.2044643 -0.2767103), wk = 0.0039062 k( 247) = ( -0.5000000 1.2044643 -0.0231114), wk = 0.0039062 k( 248) = ( -0.5000000 1.4303654 0.1152437), wk = 0.0039062 k( 249) = ( -0.5000000 1.4303654 0.3688426), wk = 0.0039062 k( 250) = ( -0.5000000 1.4303654 0.6224415), wk = 0.0039062 k( 251) = ( -0.5000000 1.4303654 0.8760404), wk = 0.0039062 k( 252) = ( -0.5000000 1.4303654 -0.8991518), wk = 0.0039062 k( 253) = ( -0.5000000 1.4303654 -0.6455529), wk = 0.0039062 k( 254) = ( -0.5000000 1.4303654 -0.3919541), wk = 0.0039062 k( 255) = ( -0.5000000 1.4303654 -0.1383552), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1509419 0.9219498), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1509419 1.1755487), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1509419 1.4291476), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1509419 1.6827465), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1509419 -0.0924458), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 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0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 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211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 25925 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17801 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 132, 32) NL pseudopotentials 0.10 Mb ( 66, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 720) G-vector shells 0.00 Mb ( 586) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 132, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 23.99974, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 40.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 30.9 secs total energy = -169.50273907 Ry Harris-Foulkes estimate = -169.87017137 Ry estimated scf accuracy < 0.43362978 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 4.1 total cpu time spent up to now is 57.1 secs total energy = -168.30188017 Ry Harris-Foulkes estimate = -170.83668153 Ry estimated scf accuracy < 13.06098866 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 3.9 total cpu time spent up to now is 82.9 secs total energy = -169.83680030 Ry Harris-Foulkes estimate = -169.83905268 Ry estimated scf accuracy < 0.01019079 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 2.6 total cpu time spent up to now is 104.6 secs total energy = -169.83823218 Ry Harris-Foulkes estimate = -169.83850144 Ry estimated scf accuracy < 0.00291699 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.2 total cpu time spent up to now is 124.6 secs total energy = -169.83839446 Ry Harris-Foulkes estimate = -169.83866990 Ry estimated scf accuracy < 0.00066698 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 2.5 total cpu time spent up to now is 145.0 secs total energy = -169.83847951 Ry Harris-Foulkes estimate = -169.83849516 Ry estimated scf accuracy < 0.00003597 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.1 total cpu time spent up to now is 165.3 secs total energy = -169.83848529 Ry Harris-Foulkes estimate = -169.83849298 Ry estimated scf accuracy < 0.00003456 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 181.4 secs total energy = -169.83848909 Ry Harris-Foulkes estimate = -169.83848955 Ry estimated scf accuracy < 0.00000168 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-09, avg # of iterations = 2.3 total cpu time spent up to now is 200.8 secs total energy = -169.83848937 Ry Harris-Foulkes estimate = -169.83848944 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 218.8 secs total energy = -169.83848939 Ry Harris-Foulkes estimate = -169.83848940 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 241.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2243 PWs) bands (ev): -11.2332 -11.2332 -10.4095 -10.4095 -0.9136 -0.9136 1.2196 1.2196 1.2458 1.2458 2.5745 2.5745 2.7053 2.7053 2.7480 2.7480 3.2918 3.2918 3.3125 3.3125 3.5368 3.5368 4.6446 4.6446 4.6542 4.6542 8.1314 8.1314 10.2894 10.2894 13.3242 13.3249 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 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2536 ( 2240 PWs) bands (ev): -11.1373 -11.1373 -10.3761 -10.3761 -0.7554 -0.7554 1.0279 1.0279 1.2346 1.2346 1.9502 1.9502 2.4037 2.4037 2.5910 2.5910 3.3488 3.3488 3.4668 3.4668 3.6342 3.6342 4.5220 4.5220 4.5960 4.5960 8.7225 8.7225 10.9009 10.9009 12.5935 12.5935 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 0.8020 0.8020 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5072 ( 2230 PWs) bands (ev): -10.8841 -10.8841 -10.3016 -10.3016 -0.3563 -0.3563 0.5744 0.5744 0.8352 0.8352 1.2221 1.2221 2.0337 2.0337 2.1351 2.1351 3.3194 3.3194 3.5967 3.5967 3.7430 3.7430 4.4430 4.4430 4.5295 4.5295 9.6374 9.6374 11.3563 11.3563 12.6248 12.6248 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 0.9993 0.9993 0.7003 0.7003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7608 ( 2240 PWs) bands (ev): -10.5738 -10.5738 -10.2592 -10.2592 -0.3817 -0.3817 0.1800 0.1800 0.4916 0.4916 1.1782 1.1782 1.5724 1.5724 1.8278 1.8278 3.2737 3.2737 3.5795 3.5795 3.7509 3.7509 4.4837 4.4837 4.5392 4.5392 9.6960 9.6960 11.2845 11.2845 12.8862 12.8862 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 0.9854 0.9854 0.5334 0.5334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0144 ( 2232 PWs) bands (ev): -10.3412 -10.3412 -10.3370 -10.3370 -0.6708 -0.6708 0.0096 0.0096 0.8274 0.8274 1.1478 1.1478 1.2429 1.2429 1.7599 1.7599 3.2516 3.2516 3.5462 3.5462 3.7151 3.7151 4.5155 4.5155 4.5601 4.5601 9.5762 9.5762 11.2066 11.2066 12.5846 12.5847 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 0.8674 0.8674 0.1979 0.1979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259-0.1152 ( 2240 PWs) bands (ev): -11.1373 -11.1373 -10.3761 -10.3761 -0.7554 -0.7554 1.0279 1.0279 1.2346 1.2346 1.9502 1.9502 2.4037 2.4037 2.5910 2.5910 3.3488 3.3488 3.4668 3.4668 3.6342 3.6342 4.5220 4.5220 4.5960 4.5960 8.7225 8.7225 10.9009 10.9009 12.5935 12.5935 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 0.8024 0.8024 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259 0.1384 ( 2244 PWs) bands (ev): -11.1300 -11.1300 -10.3857 -10.3857 -0.7296 -0.7296 1.0427 1.0427 1.2286 1.2286 1.8995 1.8995 2.4175 2.4175 2.5688 2.5688 3.3513 3.3513 3.4632 3.4632 3.6315 3.6315 4.5490 4.5490 4.5959 4.5959 8.7531 8.7531 10.8860 10.8860 12.5369 12.5369 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 0.3577 0.3577 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259 0.3920 ( 2242 PWs) bands (ev): -10.9500 -10.9500 -10.3371 -10.3371 -0.4447 -0.4447 0.7438 0.7438 1.0880 1.0880 1.2621 1.2621 1.9939 1.9939 2.2782 2.2782 3.3934 3.3934 3.5666 3.5666 3.7158 3.7158 4.4433 4.4433 4.5476 4.5476 9.5006 9.5006 11.7257 11.7257 12.0153 12.0153 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 0.9992 0.9992 0.3827 0.3827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259 0.6456 ( 2234 PWs) bands (ev): -10.6662 -10.6662 -10.2749 -10.2749 -0.2210 -0.2210 0.3003 0.3003 0.5842 0.5842 1.1268 1.1268 1.5826 1.5826 1.8211 1.8211 3.3883 3.3883 3.6063 3.6063 3.7586 3.7586 4.3311 4.3311 4.5814 4.5814 9.8937 9.8937 11.8867 11.8867 12.9285 12.9286 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 0.0491 0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259-1.1296 ( 2227 PWs) bands (ev): -10.3976 -10.3976 -10.2810 -10.2810 -0.5265 -0.5265 0.0545 0.0545 0.7438 0.7438 1.1434 1.1434 1.2447 1.2447 1.4752 1.4752 3.3790 3.3790 3.5679 3.5679 3.7282 3.7282 4.4343 4.4343 4.5371 4.5371 9.7781 9.7781 11.8160 11.8160 12.5377 12.5377 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 0.9996 0.9996 0.5714 0.5714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259-0.8760 ( 2233 PWs) bands (ev): -10.4268 -10.4268 -10.2506 -10.2506 -0.5022 -0.5022 0.0859 0.0859 0.6987 0.6987 1.0731 1.0731 1.2521 1.2521 1.4866 1.4866 3.3835 3.3835 3.5689 3.5689 3.7290 3.7290 4.3964 4.3964 4.6206 4.6206 9.7655 9.7655 11.6708 11.6708 12.6736 12.6736 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259-0.6224 ( 2227 PWs) bands (ev): -10.6933 -10.6933 -10.2439 -10.2439 -0.1732 -0.1732 0.3491 0.3491 0.4580 0.4580 1.0958 1.0958 1.6058 1.6058 1.7974 1.7974 3.3968 3.3968 3.6089 3.6089 3.7475 3.7475 4.3277 4.3277 4.6711 4.6711 9.8859 9.8859 11.5379 11.5380 12.9377 12.9377 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2259-0.3688 ( 2239 PWs) bands (ev): -10.9698 -10.9698 -10.3123 -10.3123 -0.4936 -0.4936 0.7590 0.7590 1.0687 1.0687 1.2816 1.2816 2.0107 2.0107 2.2920 2.2920 3.3961 3.3961 3.5742 3.5742 3.7058 3.7058 4.4342 4.4342 4.5763 4.5763 9.4433 9.4433 11.7848 11.7848 11.8517 11.8517 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 0.9996 0.9996 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518-0.2305 ( 2230 PWs) bands (ev): -10.8841 -10.8841 -10.3016 -10.3016 -0.3562 -0.3562 0.5744 0.5744 0.8352 0.8352 1.2222 1.2222 2.0337 2.0337 2.1351 2.1351 3.3195 3.3195 3.5967 3.5967 3.7430 3.7430 4.4430 4.4430 4.5295 4.5295 9.6374 9.6374 11.3563 11.3563 12.6248 12.6248 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 0.9993 0.9993 0.6998 0.6998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518 0.0231 ( 2242 PWs) bands (ev): -10.9500 -10.9500 -10.3371 -10.3371 -0.4447 -0.4447 0.7437 0.7437 1.0880 1.0880 1.2621 1.2621 1.9939 1.9939 2.2782 2.2782 3.3934 3.3934 3.5666 3.5666 3.7158 3.7158 4.4433 4.4433 4.5475 4.5475 9.5006 9.5006 11.7257 11.7257 12.0153 12.0153 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 0.9992 0.9992 0.3829 0.3829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518 0.2767 ( 2232 PWs) bands (ev): -10.8632 -10.8632 -10.3262 -10.3262 -0.3527 -0.3527 0.4612 0.4612 0.9489 0.9489 1.2214 1.2214 2.0347 2.0347 2.1380 2.1380 3.3178 3.3178 3.5784 3.5784 3.7083 3.7083 4.5717 4.5717 4.5819 4.5819 9.5475 9.5475 10.8930 10.8930 12.5813 12.5813 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 0.0948 0.0948 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518 0.5303 ( 2227 PWs) bands (ev): -10.6602 -10.6602 -10.2803 -10.2803 -0.2965 -0.2965 0.0577 0.0577 0.9273 0.9273 1.1054 1.1054 1.5785 1.5785 1.8675 1.8675 3.3895 3.3895 3.5843 3.5843 3.7166 3.7166 4.4464 4.4464 4.6617 4.6617 9.6613 9.6613 11.1402 11.1402 12.9431 12.9431 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 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518-1.2449 ( 2236 PWs) bands (ev): -10.4293 -10.4293 -10.2481 -10.2481 -0.4137 -0.4137 0.0386 0.0386 0.6152 0.6152 0.9999 0.9999 1.2914 1.2914 1.5259 1.5259 3.4721 3.4721 3.5719 3.5719 3.7160 3.7160 4.3736 4.3736 4.5968 4.5968 9.7886 9.7886 11.9662 11.9663 12.2341 12.2341 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 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518-0.9913 ( 2238 PWs) bands (ev): -10.2985 -10.2985 -10.2657 -10.2657 -0.3588 -0.3588 0.0575 0.0575 0.4672 0.4672 0.7944 0.7944 1.1889 1.1889 1.3632 1.3632 3.4756 3.4756 3.5901 3.5901 3.7316 3.7316 4.3657 4.3657 4.5646 4.5646 9.8905 9.8905 11.8172 11.8172 12.7689 12.7689 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 0.1506 0.1506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518-0.7377 ( 2241 PWs) bands (ev): -10.4629 -10.4629 -10.2137 -10.2137 -0.2877 -0.2877 0.3300 0.3300 0.4400 0.4400 0.8624 0.8624 1.0861 1.0861 1.4829 1.4829 3.4771 3.4771 3.5853 3.5853 3.7459 3.7459 4.2539 4.2539 4.7180 4.7180 9.9620 9.9620 11.8516 11.8516 13.2216 13.2217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4518-0.4841 ( 2227 PWs) bands (ev): -10.6933 -10.6933 -10.2439 -10.2439 -0.1732 -0.1732 0.3490 0.3490 0.4580 0.4580 1.0958 1.0958 1.6058 1.6058 1.7974 1.7974 3.3968 3.3968 3.6089 3.6089 3.7475 3.7475 4.3277 4.3277 4.6711 4.6711 9.8859 9.8859 11.5380 11.5380 12.9377 12.9377 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777-0.3457 ( 2240 PWs) bands (ev): -10.5738 -10.5738 -10.2592 -10.2592 -0.3817 -0.3817 0.1800 0.1800 0.4916 0.4916 1.1782 1.1782 1.5724 1.5724 1.8278 1.8278 3.2737 3.2737 3.5795 3.5795 3.7509 3.7509 4.4837 4.4837 4.5393 4.5393 9.6960 9.6960 11.2845 11.2845 12.8862 12.8862 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 0.9855 0.9855 0.5328 0.5328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777-0.0921 ( 2234 PWs) bands (ev): -10.6662 -10.6662 -10.2749 -10.2749 -0.2210 -0.2210 0.3003 0.3003 0.5842 0.5842 1.1269 1.1269 1.5826 1.5826 1.8211 1.8211 3.3883 3.3883 3.6063 3.6063 3.7586 3.7586 4.3311 4.3311 4.5814 4.5814 9.8937 9.8937 11.8867 11.8867 12.9285 12.9287 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 0.0491 0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777 0.1615 ( 2227 PWs) bands (ev): -10.6602 -10.6602 -10.2803 -10.2803 -0.2965 -0.2965 0.0577 0.0577 0.9273 0.9273 1.1054 1.1054 1.5785 1.5785 1.8675 1.8675 3.3895 3.3895 3.5843 3.5843 3.7166 3.7166 4.4464 4.4464 4.6617 4.6617 9.6613 9.6613 11.1402 11.1402 12.9430 12.9431 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 0.9990 0.9990 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777 0.4151 ( 2232 PWs) bands (ev): -10.5635 -10.5635 -10.2666 -10.2666 -0.6343 -0.6343 -0.1771 -0.1771 1.1437 1.1437 1.2483 1.2483 1.6853 1.6853 1.7420 1.7420 3.2408 3.2408 3.5660 3.5660 3.7135 3.7135 4.6585 4.6585 4.7323 4.7323 9.0939 9.0939 10.4917 10.4917 12.5602 12.5603 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777-1.3601 ( 2238 PWs) bands (ev): -10.4297 -10.4297 -10.2428 -10.2428 -0.7994 -0.7994 -0.1742 -0.1742 1.0763 1.0763 1.2009 1.2009 1.3990 1.3990 1.6164 1.6164 3.3341 3.3341 3.5582 3.5582 3.7023 3.7023 4.5554 4.5554 4.7285 4.7285 9.0974 9.0974 10.8555 10.8555 12.4370 12.4370 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 0.2578 0.2578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777-1.1065 ( 2253 PWs) bands (ev): -10.3224 -10.3224 -10.2393 -10.2393 -0.5626 -0.5626 0.0503 0.0503 0.3955 0.3955 0.8845 0.8845 1.3589 1.3589 1.5089 1.5089 3.4574 3.4574 3.5790 3.5790 3.7134 3.7134 4.4727 4.4727 4.5454 4.5454 9.5721 9.5721 11.7928 11.7928 11.9016 11.9016 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 0.9934 0.9934 0.4214 0.4214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777-0.8529 ( 2238 PWs) bands (ev): -10.2985 -10.2985 -10.2657 -10.2657 -0.3588 -0.3588 0.0575 0.0575 0.4672 0.4672 0.7944 0.7944 1.1889 1.1889 1.3632 1.3632 3.4756 3.4756 3.5901 3.5901 3.7316 3.7316 4.3658 4.3658 4.5646 4.5646 9.8905 9.8905 11.8172 11.8172 12.7689 12.7689 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 0.1508 0.1508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6777-0.5993 ( 2233 PWs) bands (ev): -10.4268 -10.4268 -10.2506 -10.2506 -0.5022 -0.5022 0.0859 0.0859 0.6987 0.6987 1.0731 1.0731 1.2521 1.2521 1.4866 1.4866 3.3835 3.3835 3.5689 3.5689 3.7289 3.7289 4.3964 4.3964 4.6206 4.6206 9.7655 9.7655 11.6708 11.6708 12.6736 12.6736 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9036 0.4610 ( 2232 PWs) bands (ev): -10.3412 -10.3412 -10.3370 -10.3370 -0.6708 -0.6708 0.0096 0.0096 0.8274 0.8274 1.1478 1.1478 1.2429 1.2429 1.7599 1.7599 3.2517 3.2517 3.5462 3.5462 3.7150 3.7150 4.5155 4.5155 4.5601 4.5601 9.5762 9.5762 11.2066 11.2066 12.5846 12.5846 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 0.8676 0.8676 0.1977 0.1977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9036 0.7146 ( 2227 PWs) bands (ev): -10.3976 -10.3976 -10.2810 -10.2810 -0.5265 -0.5265 0.0545 0.0545 0.7438 0.7438 1.1435 1.1435 1.2447 1.2447 1.4752 1.4752 3.3790 3.3790 3.5679 3.5679 3.7281 3.7281 4.4343 4.4343 4.5371 4.5371 9.7781 9.7781 11.8160 11.8160 12.5377 12.5377 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 0.9996 0.9996 0.5721 0.5721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9036 0.9682 ( 2236 PWs) bands (ev): -10.4293 -10.4293 -10.2481 -10.2481 -0.4137 -0.4137 0.0386 0.0386 0.6152 0.6152 0.9999 0.9999 1.2914 1.2914 1.5259 1.5259 3.4721 3.4721 3.5719 3.5719 3.7160 3.7160 4.3736 4.3736 4.5968 4.5968 9.7886 9.7886 11.9662 11.9663 12.2341 12.2341 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 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9036 1.2218 ( 2238 PWs) bands (ev): -10.4297 -10.4297 -10.2428 -10.2428 -0.7994 -0.7994 -0.1742 -0.1742 1.0763 1.0763 1.2009 1.2009 1.3990 1.3990 1.6164 1.6164 3.3341 3.3341 3.5582 3.5582 3.7023 3.7023 4.5554 4.5554 4.7284 4.7284 9.0974 9.0974 10.8555 10.8555 12.4370 12.4370 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 0.2576 0.2576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9036-0.5534 ( 2210 PWs) bands (ev): -10.4231 -10.4231 -10.2463 -10.2463 -1.0055 -1.0055 -0.2875 -0.2875 1.2979 1.2979 1.4339 1.4339 1.5069 1.5069 1.6108 1.6108 3.1814 3.1814 3.5492 3.5492 3.7048 3.7048 4.7069 4.7069 4.8036 4.8036 8.6744 8.6744 10.3514 10.3514 12.2825 12.2825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882-0.1152 ( 2240 PWs) bands (ev): -11.1373 -11.1373 -10.3761 -10.3761 -0.7554 -0.7554 1.0279 1.0279 1.2346 1.2346 1.9502 1.9502 2.4037 2.4037 2.5910 2.5910 3.3488 3.3488 3.4668 3.4668 3.6342 3.6342 4.5220 4.5220 4.5960 4.5960 8.7225 8.7225 10.9009 10.9009 12.5935 12.5935 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 0.8024 0.8024 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882 0.1384 ( 2244 PWs) bands (ev): -11.1300 -11.1300 -10.3857 -10.3857 -0.7296 -0.7296 1.0427 1.0427 1.2286 1.2286 1.8995 1.8995 2.4175 2.4175 2.5688 2.5688 3.3512 3.3512 3.4632 3.4632 3.6315 3.6315 4.5490 4.5490 4.5959 4.5959 8.7531 8.7531 10.8860 10.8860 12.5368 12.5369 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 0.3576 0.3576 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882 0.3920 ( 2242 PWs) bands (ev): -10.9500 -10.9500 -10.3371 -10.3371 -0.4447 -0.4447 0.7438 0.7438 1.0880 1.0880 1.2621 1.2621 1.9939 1.9939 2.2782 2.2782 3.3934 3.3934 3.5666 3.5666 3.7158 3.7158 4.4433 4.4433 4.5476 4.5476 9.5006 9.5006 11.7257 11.7257 12.0153 12.0153 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 0.9992 0.9992 0.3826 0.3826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882 0.6456 ( 2234 PWs) bands (ev): -10.6662 -10.6662 -10.2749 -10.2749 -0.2210 -0.2210 0.3003 0.3003 0.5842 0.5842 1.1268 1.1268 1.5826 1.5826 1.8211 1.8211 3.3883 3.3883 3.6063 3.6063 3.7586 3.7586 4.3311 4.3311 4.5814 4.5814 9.8937 9.8937 11.8867 11.8867 12.9285 12.9287 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 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882-1.1296 ( 2227 PWs) bands (ev): -10.3976 -10.3976 -10.2810 -10.2810 -0.5265 -0.5265 0.0545 0.0545 0.7438 0.7438 1.1434 1.1434 1.2447 1.2447 1.4752 1.4752 3.3790 3.3790 3.5679 3.5679 3.7282 3.7282 4.4342 4.4342 4.5371 4.5371 9.7781 9.7781 11.8160 11.8160 12.5377 12.5377 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 0.9996 0.9996 0.5713 0.5713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882-0.8760 ( 2233 PWs) bands (ev): -10.4268 -10.4268 -10.2506 -10.2506 -0.5022 -0.5022 0.0859 0.0859 0.6987 0.6987 1.0731 1.0731 1.2521 1.2521 1.4866 1.4866 3.3835 3.3835 3.5689 3.5689 3.7290 3.7290 4.3964 4.3964 4.6206 4.6206 9.7655 9.7655 11.6708 11.6708 12.6736 12.6736 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882-0.6224 ( 2227 PWs) bands (ev): -10.6933 -10.6933 -10.2439 -10.2439 -0.1732 -0.1732 0.3491 0.3491 0.4580 0.4580 1.0958 1.0958 1.6058 1.6058 1.7974 1.7974 3.3968 3.3968 3.6089 3.6089 3.7475 3.7475 4.3278 4.3278 4.6711 4.6711 9.8860 9.8860 11.5379 11.5379 12.9377 12.9377 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1882-0.3688 ( 2239 PWs) bands (ev): -10.9698 -10.9698 -10.3123 -10.3123 -0.4936 -0.4936 0.7590 0.7590 1.0687 1.0687 1.2816 1.2816 2.0107 2.0107 2.2920 2.2920 3.3961 3.3961 3.5742 3.5742 3.7058 3.7058 4.4342 4.4342 4.5763 4.5763 9.4433 9.4433 11.7848 11.7848 11.8517 11.8517 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 0.9996 0.9996 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.2305 ( 2244 PWs) bands (ev): -11.1300 -11.1300 -10.3857 -10.3857 -0.7296 -0.7296 1.0427 1.0427 1.2286 1.2286 1.8995 1.8995 2.4175 2.4175 2.5688 2.5688 3.3512 3.3512 3.4633 3.4633 3.6315 3.6315 4.5490 4.5490 4.5959 4.5959 8.7531 8.7531 10.8860 10.8860 12.5369 12.5369 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 0.3571 0.3571 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377 0.0231 ( 2228 PWs) bands (ev): -11.2097 -11.2097 -10.4411 -10.4411 -0.8201 -0.8201 1.2284 1.2284 1.2542 1.2542 2.4824 2.4824 2.6296 2.6296 2.6849 2.6849 3.2945 3.2945 3.3134 3.3134 3.5495 3.5495 4.6555 4.6555 4.6652 4.6652 8.3077 8.3077 10.3171 10.3171 13.3710 13.3722 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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377 0.2767 ( 2249 PWs) bands (ev): -11.1005 -11.1005 -10.4239 -10.4239 -0.6214 -0.6214 1.0149 1.0149 1.2584 1.2584 1.8920 1.8920 2.3461 2.3461 2.4639 2.4639 3.3426 3.3426 3.4685 3.4685 3.6691 3.6691 4.4698 4.4698 4.6217 4.6217 8.9431 8.9431 10.9630 10.9630 12.7780 12.7781 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 0.9947 0.9947 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377 0.5303 ( 2229 PWs) bands (ev): -10.8406 -10.8406 -10.3539 -10.3539 -0.2962 -0.2962 0.5591 0.5591 0.8665 0.8665 1.2594 1.2594 1.9775 1.9775 2.1143 2.1143 3.3049 3.3049 3.5956 3.5956 3.7839 3.7839 4.3016 4.3016 4.5577 4.5577 9.7022 9.7022 11.6934 11.6934 12.8012 12.8012 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 0.2271 0.2271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-1.2449 ( 2228 PWs) bands (ev): -10.5321 -10.5321 -10.3041 -10.3041 -0.4946 -0.4946 0.1132 0.1132 0.7348 0.7348 1.2128 1.2128 1.6053 1.6053 1.7814 1.7814 3.2582 3.2582 3.5784 3.5784 3.7620 3.7620 4.3996 4.3996 4.5617 4.5617 9.6136 9.6136 11.4511 11.4511 12.8016 12.8016 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 0.1796 0.1796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.9913 ( 2229 PWs) bands (ev): -10.3723 -10.3723 -10.3046 -10.3046 -0.7329 -0.7329 -0.0433 -0.0433 0.9277 0.9277 1.1629 1.1629 1.2995 1.2995 1.7341 1.7341 3.2437 3.2437 3.5467 3.5467 3.7137 3.7137 4.5501 4.5501 4.5847 4.5847 9.4118 9.4118 11.1579 11.1579 12.5771 12.5771 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 0.3396 0.3396 0.0389 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.7377 ( 2252 PWs) bands (ev): -10.5946 -10.5946 -10.2353 -10.2353 -0.3944 -0.3944 0.0642 0.0642 0.5696 0.5696 1.1724 1.1724 1.6081 1.6081 1.8295 1.8295 3.2748 3.2748 3.5759 3.5759 3.7333 3.7333 4.5550 4.5550 4.6151 4.6151 9.5482 9.5482 10.9864 10.9864 12.8791 12.8792 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 0.2632 0.2632 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0377-0.4841 ( 2237 PWs) bands (ev): -10.8921 -10.8921 -10.2914 -10.2914 -0.3841 -0.3841 0.5646 0.5646 0.8374 0.8374 1.2077 1.2077 2.0575 2.0575 2.1499 2.1499 3.3235 3.3235 3.5890 3.5890 3.7163 3.7163 4.5350 4.5350 4.5580 4.5580 9.5638 9.5638 11.0516 11.0516 12.5623 12.5623 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 0.6093 0.6093 0.2233 0.2233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.3457 ( 2242 PWs) bands (ev): -10.9500 -10.9500 -10.3371 -10.3371 -0.4447 -0.4447 0.7438 0.7438 1.0880 1.0880 1.2621 1.2621 1.9939 1.9939 2.2782 2.2782 3.3934 3.3934 3.5666 3.5666 3.7158 3.7158 4.4433 4.4433 4.5476 4.5476 9.5006 9.5006 11.7257 11.7257 12.0153 12.0153 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 0.9992 0.9992 0.3821 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.0921 ( 2249 PWs) bands (ev): -11.1005 -11.1005 -10.4239 -10.4239 -0.6214 -0.6214 1.0149 1.0149 1.2585 1.2585 1.8920 1.8920 2.3461 2.3461 2.4639 2.4639 3.3426 3.3426 3.4685 3.4685 3.6691 3.6691 4.4698 4.4698 4.6217 4.6217 8.9431 8.9431 10.9630 10.9630 12.7780 12.7781 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 0.9947 0.9947 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636 0.1615 ( 2246 PWs) bands (ev): -11.0799 -11.0799 -10.4500 -10.4500 -0.5485 -0.5485 1.0369 1.0369 1.2430 1.2430 1.7890 1.7890 2.3573 2.3573 2.4189 2.4189 3.3502 3.3502 3.4580 3.4580 3.6602 3.6602 4.5374 4.5374 4.6206 4.6206 9.0276 9.0276 10.9189 10.9189 12.6148 12.6148 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 0.5661 0.5661 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636 0.4151 ( 2233 PWs) bands (ev): -10.8941 -10.8941 -10.4048 -10.4048 -0.3100 -0.3100 0.6512 0.6512 1.1690 1.1690 1.2555 1.2555 1.9419 1.9419 2.2111 2.2111 3.3882 3.3882 3.5489 3.5489 3.7438 3.7438 4.4131 4.4131 4.5381 4.5381 9.6383 9.6383 11.7504 11.7504 12.2803 12.2803 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 0.9999 0.9999 0.5546 0.5546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-1.3601 ( 2226 PWs) bands (ev): -10.6151 -10.6151 -10.3312 -10.3312 -0.3118 -0.3118 0.1784 0.1784 0.8476 0.8476 1.1734 1.1734 1.5459 1.5459 1.8687 1.8687 3.3751 3.3751 3.5937 3.5937 3.7595 3.7595 4.3466 4.3466 4.5243 4.5243 9.7939 9.7939 12.1572 12.1572 12.5556 12.5556 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 0.7745 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-1.1065 ( 2223 PWs) bands (ev): -10.3633 -10.3633 -10.3148 -10.3148 -0.6436 -0.6436 -0.0371 -0.0371 0.9009 0.9009 1.2325 1.2325 1.2809 1.2809 1.4948 1.4948 3.3623 3.3623 3.5640 3.5640 3.7195 3.7195 4.4880 4.4880 4.5280 4.5280 9.5603 9.5603 11.6626 11.6626 12.3954 12.3954 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 0.9801 0.9801 0.7233 0.7233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.8529 ( 2238 PWs) bands (ev): -10.4431 -10.4431 -10.2320 -10.2320 -0.5895 -0.5895 0.0007 0.0007 0.8585 0.8585 1.0476 1.0476 1.3271 1.3271 1.4819 1.4819 3.3742 3.3742 3.5664 3.5664 3.7207 3.7207 4.4196 4.4196 4.7094 4.7094 9.5507 9.5507 11.3210 11.3210 12.8531 12.8532 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2636-0.5993 ( 2226 PWs) bands (ev): -10.6911 -10.6911 -10.2458 -10.2458 -0.2193 -0.2193 0.1912 0.1912 0.6617 0.6617 1.0851 1.0851 1.6213 1.6213 1.8120 1.8120 3.3970 3.3970 3.6004 3.6004 3.7292 3.7292 4.3712 4.3712 4.7095 4.7095 9.7881 9.7881 11.2568 11.2568 12.9938 12.9939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895-0.4610 ( 2234 PWs) bands (ev): -10.6662 -10.6662 -10.2749 -10.2749 -0.2210 -0.2210 0.3003 0.3003 0.5842 0.5842 1.1268 1.1268 1.5826 1.5826 1.8211 1.8211 3.3883 3.3883 3.6063 3.6063 3.7586 3.7586 4.3311 4.3311 4.5814 4.5814 9.8937 9.8937 11.8867 11.8867 12.9284 12.9286 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 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895-0.2074 ( 2229 PWs) bands (ev): -10.8406 -10.8406 -10.3539 -10.3539 -0.2962 -0.2962 0.5591 0.5591 0.8665 0.8665 1.2594 1.2594 1.9775 1.9775 2.1143 2.1143 3.3050 3.3050 3.5956 3.5956 3.7838 3.7838 4.3016 4.3016 4.5577 4.5577 9.7022 9.7022 11.6934 11.6934 12.8012 12.8012 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 0.2266 0.2266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895 0.0462 ( 2233 PWs) bands (ev): -10.8941 -10.8941 -10.4048 -10.4048 -0.3100 -0.3100 0.6512 0.6512 1.1690 1.1690 1.2555 1.2555 1.9419 1.9419 2.2111 2.2111 3.3883 3.3883 3.5489 3.5489 3.7438 3.7438 4.4131 4.4131 4.5381 4.5381 9.6383 9.6383 11.7504 11.7504 12.2803 12.2803 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 0.9999 0.9999 0.5539 0.5539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895 0.2998 ( 2227 PWs) bands (ev): -10.8030 -10.8030 -10.3967 -10.3967 -0.2571 -0.2571 0.3011 0.3011 1.1492 1.1492 1.2591 1.2591 1.9726 1.9726 2.0568 2.0568 3.3063 3.3063 3.5714 3.5714 3.7211 3.7211 4.5067 4.5067 4.6204 4.6204 9.5940 9.5940 10.9572 10.9572 12.6514 12.6514 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 0.9257 0.9257 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895-1.4754 ( 2216 PWs) bands (ev): -10.6068 -10.6068 -10.3390 -10.3390 -0.3552 -0.3552 -0.0208 -0.0208 1.1337 1.1337 1.1990 1.1990 1.4866 1.4866 1.9042 1.9042 3.3780 3.3780 3.5697 3.5697 3.7179 3.7179 4.5127 4.5127 4.5532 4.5532 9.5682 9.5682 11.2221 11.2221 12.7119 12.7119 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 0.8893 0.8893 0.2905 0.2905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895-1.2218 ( 2234 PWs) bands (ev): -10.3941 -10.3941 -10.2839 -10.2839 -0.4917 -0.4917 -0.0749 -0.0749 0.7364 0.7364 1.0007 1.0007 1.3410 1.3410 1.6513 1.6513 3.4678 3.4678 3.5611 3.5611 3.7014 3.7014 4.4533 4.4533 4.5160 4.5160 9.6642 9.6642 11.6320 11.6320 12.2084 12.2084 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 0.9984 0.9984 0.8634 0.8634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895-0.9682 ( 2235 PWs) bands (ev): -10.3111 -10.3111 -10.2520 -10.2520 -0.4488 -0.4488 0.0221 0.0221 0.5172 0.5172 0.7850 0.7850 1.2704 1.2704 1.4152 1.4152 3.4691 3.4691 3.5852 3.5852 3.7244 3.7244 4.3780 4.3780 4.5921 4.5921 9.7667 9.7667 11.6049 11.6049 12.5475 12.5475 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4895-0.7146 ( 2238 PWs) bands (ev): -10.4541 -10.4541 -10.2227 -10.2227 -0.3270 -0.3270 0.2039 0.2039 0.5131 0.5131 0.9203 0.9203 1.1637 1.1637 1.4811 1.4811 3.4758 3.4758 3.5816 3.5816 3.7357 3.7357 4.2898 4.2898 4.6820 4.6820 9.9120 9.9120 11.9058 11.9058 12.8055 12.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918 0.3457 ( 2227 PWs) bands (ev): -10.3976 -10.3976 -10.2810 -10.2810 -0.5265 -0.5265 0.0545 0.0545 0.7438 0.7438 1.1434 1.1434 1.2447 1.2447 1.4752 1.4752 3.3790 3.3790 3.5679 3.5679 3.7281 3.7281 4.4342 4.4342 4.5371 4.5371 9.7781 9.7781 11.8160 11.8160 12.5377 12.5377 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 0.9996 0.9996 0.5713 0.5713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918 0.5993 ( 2228 PWs) bands (ev): -10.5321 -10.5321 -10.3041 -10.3041 -0.4946 -0.4946 0.1132 0.1132 0.7348 0.7348 1.2128 1.2128 1.6053 1.6053 1.7814 1.7814 3.2583 3.2583 3.5784 3.5784 3.7620 3.7620 4.3996 4.3996 4.5617 4.5617 9.6136 9.6136 11.4511 11.4511 12.8016 12.8016 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 0.1792 0.1792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918 0.8529 ( 2226 PWs) bands (ev): -10.6151 -10.6151 -10.3312 -10.3312 -0.3118 -0.3118 0.1784 0.1784 0.8476 0.8476 1.1735 1.1735 1.5459 1.5459 1.8687 1.8687 3.3752 3.3752 3.5937 3.5937 3.7595 3.7595 4.3466 4.3466 4.5243 4.5243 9.7939 9.7939 12.1572 12.1572 12.5556 12.5557 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 0.7743 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918 1.1065 ( 2216 PWs) bands (ev): -10.6068 -10.6068 -10.3390 -10.3390 -0.3552 -0.3552 -0.0208 -0.0208 1.1337 1.1337 1.1990 1.1990 1.4866 1.4866 1.9042 1.9042 3.3780 3.3780 3.5698 3.5698 3.7179 3.7179 4.5127 4.5127 4.5532 4.5532 9.5682 9.5682 11.2221 11.2221 12.7119 12.7119 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 0.8893 0.8893 0.2906 0.2906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918-0.6687 ( 2235 PWs) bands (ev): -10.5180 -10.5180 -10.3153 -10.3153 -0.7066 -0.7066 -0.1805 -0.1805 1.2925 1.2925 1.3338 1.3338 1.6254 1.6254 1.7379 1.7379 3.2200 3.2200 3.5648 3.5648 3.7182 3.7182 4.6438 4.6438 4.6829 4.6829 9.0115 9.0115 10.6224 10.6224 12.4799 12.4799 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918-0.4151 ( 2234 PWs) bands (ev): -10.4029 -10.4029 -10.2709 -10.2709 -0.8185 -0.8185 -0.1779 -0.1779 1.1244 1.1244 1.1769 1.1769 1.3950 1.3950 1.6654 1.6654 3.3272 3.3272 3.5574 3.5574 3.7023 3.7023 4.5667 4.5667 4.6680 4.6680 9.0889 9.0889 10.9477 10.9477 12.3833 12.3833 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 0.1320 0.1320 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918-0.1615 ( 2241 PWs) bands (ev): -10.3195 -10.3195 -10.2426 -10.2426 -0.5307 -0.5307 0.0309 0.0309 0.4527 0.4527 0.8395 0.8395 1.3538 1.3538 1.4669 1.4669 3.4613 3.4613 3.5808 3.5808 3.7166 3.7166 4.4280 4.4280 4.5771 4.5771 9.6326 9.6326 11.6060 11.6060 12.2051 12.2051 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 0.9998 0.9998 0.0660 0.0660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0918 0.0921 ( 2234 PWs) bands (ev): -10.2865 -10.2865 -10.2781 -10.2781 -0.3188 -0.3188 0.0891 0.0891 0.4285 0.4285 0.7729 0.7729 1.2133 1.2133 1.3084 1.3084 3.4781 3.4781 3.5922 3.5922 3.7341 3.7341 4.3746 4.3746 4.5380 4.5380 9.9415 9.9415 11.9870 11.9870 12.7810 12.7810 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 0.5554 0.5554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659 0.2305 ( 2233 PWs) bands (ev): -10.4268 -10.4268 -10.2506 -10.2506 -0.5022 -0.5022 0.0859 0.0859 0.6987 0.6987 1.0731 1.0731 1.2521 1.2521 1.4866 1.4866 3.3835 3.3835 3.5689 3.5689 3.7289 3.7289 4.3964 4.3964 4.6206 4.6206 9.7655 9.7655 11.6708 11.6708 12.6736 12.6736 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659 0.4841 ( 2229 PWs) bands (ev): -10.3723 -10.3723 -10.3046 -10.3046 -0.7329 -0.7329 -0.0433 -0.0433 0.9277 0.9277 1.1629 1.1629 1.2995 1.2995 1.7341 1.7341 3.2438 3.2438 3.5467 3.5467 3.7137 3.7137 4.5501 4.5501 4.5847 4.5847 9.4118 9.4118 11.1579 11.1579 12.5771 12.5771 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 0.3399 0.3399 0.0388 0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659 0.7377 ( 2223 PWs) bands (ev): -10.3633 -10.3633 -10.3148 -10.3148 -0.6436 -0.6436 -0.0371 -0.0371 0.9009 0.9009 1.2325 1.2325 1.2810 1.2810 1.4948 1.4948 3.3623 3.3623 3.5640 3.5640 3.7195 3.7195 4.4880 4.4880 4.5280 4.5280 9.5603 9.5603 11.6626 11.6626 12.3954 12.3954 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 0.9801 0.9801 0.7233 0.7233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659 0.9913 ( 2234 PWs) bands (ev): -10.3941 -10.3941 -10.2839 -10.2839 -0.4917 -0.4917 -0.0749 -0.0749 0.7364 0.7364 1.0007 1.0007 1.3410 1.3410 1.6513 1.6513 3.4678 3.4678 3.5611 3.5611 3.7014 3.7014 4.4533 4.4533 4.5159 4.5159 9.6641 9.6642 11.6320 11.6320 12.2084 12.2084 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 0.9984 0.9984 0.8635 0.8635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659-0.7839 ( 2234 PWs) bands (ev): -10.4029 -10.4029 -10.2709 -10.2709 -0.8185 -0.8185 -0.1779 -0.1779 1.1244 1.1244 1.1769 1.1769 1.3950 1.3950 1.6654 1.6654 3.3272 3.3272 3.5574 3.5574 3.7023 3.7023 4.5667 4.5667 4.6680 4.6680 9.0889 9.0889 10.9477 10.9477 12.3833 12.3833 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 0.1322 0.1322 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659-0.5303 ( 2245 PWs) bands (ev): -10.4170 -10.4170 -10.2537 -10.2537 -0.9660 -0.9660 -0.2510 -0.2510 1.2611 1.2611 1.3567 1.3567 1.5133 1.5133 1.6024 1.6024 3.1945 3.1945 3.5486 3.5486 3.7063 3.7063 4.6837 4.6837 4.7577 4.7577 8.7861 8.7861 10.5020 10.5020 12.3675 12.3675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659-0.2767 ( 2245 PWs) bands (ev): -10.4440 -10.4440 -10.2291 -10.2291 -0.7116 -0.7116 -0.1087 -0.1087 1.0301 1.0301 1.1021 1.1021 1.3972 1.3972 1.5086 1.5086 3.3547 3.3547 3.5618 3.5618 3.7094 3.7094 4.4876 4.4876 4.7528 4.7528 9.2822 9.2822 10.9940 10.9940 12.6818 12.6818 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 0.9807 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8659-0.0231 ( 2238 PWs) bands (ev): -10.4541 -10.4541 -10.2227 -10.2227 -0.3270 -0.3270 0.2039 0.2039 0.5131 0.5131 0.9203 0.9203 1.1637 1.1637 1.4811 1.4811 3.4758 3.4758 3.5816 3.5816 3.7357 3.7357 4.2899 4.2899 4.6820 4.6820 9.9120 9.9120 11.9058 11.9058 12.8055 12.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400 0.1152 ( 2227 PWs) bands (ev): -10.6933 -10.6933 -10.2439 -10.2439 -0.1732 -0.1732 0.3490 0.3490 0.4580 0.4580 1.0958 1.0958 1.6058 1.6058 1.7974 1.7974 3.3968 3.3968 3.6088 3.6088 3.7475 3.7475 4.3278 4.3278 4.6711 4.6711 9.8859 9.8859 11.5379 11.5379 12.9377 12.9377 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400 0.3688 ( 2252 PWs) bands (ev): -10.5946 -10.5946 -10.2353 -10.2353 -0.3944 -0.3944 0.0642 0.0642 0.5696 0.5696 1.1724 1.1724 1.6081 1.6081 1.8295 1.8295 3.2748 3.2748 3.5759 3.5759 3.7333 3.7333 4.5551 4.5551 4.6150 4.6150 9.5482 9.5482 10.9864 10.9864 12.8792 12.8792 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 0.2628 0.2628 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400 0.6224 ( 2238 PWs) bands (ev): -10.4431 -10.4431 -10.2320 -10.2320 -0.5895 -0.5895 0.0007 0.0007 0.8585 0.8585 1.0476 1.0476 1.3271 1.3271 1.4819 1.4819 3.3743 3.3743 3.5664 3.5664 3.7206 3.7206 4.4196 4.4196 4.7094 4.7094 9.5507 9.5507 11.3210 11.3210 12.8531 12.8532 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400 0.8760 ( 2235 PWs) bands (ev): -10.3111 -10.3111 -10.2520 -10.2520 -0.4488 -0.4488 0.0221 0.0221 0.5172 0.5172 0.7850 0.7850 1.2704 1.2704 1.4152 1.4152 3.4692 3.4692 3.5852 3.5852 3.7244 3.7244 4.3780 4.3780 4.5921 4.5921 9.7667 9.7667 11.6049 11.6049 12.5475 12.5475 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400-0.8992 ( 2241 PWs) bands (ev): -10.3195 -10.3195 -10.2426 -10.2426 -0.5307 -0.5307 0.0309 0.0309 0.4527 0.4527 0.8395 0.8395 1.3538 1.3538 1.4669 1.4669 3.4613 3.4613 3.5808 3.5808 3.7166 3.7166 4.4280 4.4280 4.5771 4.5771 9.6326 9.6326 11.6060 11.6060 12.2051 12.2051 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 0.9998 0.9998 0.0659 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400-0.6456 ( 2245 PWs) bands (ev): -10.4440 -10.4440 -10.2291 -10.2291 -0.7116 -0.7116 -0.1087 -0.1087 1.0301 1.0301 1.1021 1.1021 1.3972 1.3972 1.5086 1.5086 3.3547 3.3547 3.5618 3.5618 3.7094 3.7094 4.4876 4.4876 4.7528 4.7528 9.2822 9.2822 10.9940 10.9940 12.6818 12.6818 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 0.9807 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400-0.3920 ( 2246 PWs) bands (ev): -10.5909 -10.5909 -10.2378 -10.2378 -0.5112 -0.5112 -0.0914 -0.0914 0.8510 0.8510 1.1973 1.1973 1.6724 1.6724 1.7866 1.7866 3.2624 3.2624 3.5703 3.5703 3.7193 3.7193 4.6069 4.6069 4.7166 4.7166 9.3038 9.3038 10.6490 10.6490 12.7438 12.7438 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 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6400-0.1384 ( 2226 PWs) bands (ev): -10.6911 -10.6911 -10.2458 -10.2458 -0.2193 -0.2193 0.1912 0.1912 0.6617 0.6617 1.0851 1.0851 1.6213 1.6213 1.8120 1.8120 3.3970 3.3970 3.6004 3.6004 3.7292 3.7292 4.3712 4.3712 4.7095 4.7095 9.7881 9.7881 11.2568 11.2568 12.9938 12.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141-0.0000 ( 2239 PWs) bands (ev): -10.9698 -10.9698 -10.3123 -10.3123 -0.4936 -0.4936 0.7590 0.7590 1.0687 1.0687 1.2816 1.2816 2.0107 2.0107 2.2920 2.2920 3.3961 3.3961 3.5742 3.5742 3.7058 3.7058 4.4342 4.4342 4.5762 4.5762 9.4433 9.4433 11.7848 11.7848 11.8517 11.8517 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 0.9996 0.9996 0.0700 0.0700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141 0.2536 ( 2237 PWs) bands (ev): -10.8921 -10.8921 -10.2914 -10.2914 -0.3841 -0.3841 0.5646 0.5646 0.8374 0.8374 1.2077 1.2077 2.0575 2.0575 2.1499 2.1499 3.3235 3.3235 3.5890 3.5890 3.7162 3.7162 4.5350 4.5350 4.5580 4.5580 9.5638 9.5638 11.0516 11.0516 12.5623 12.5623 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 0.6087 0.6087 0.2237 0.2237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141 0.5072 ( 2226 PWs) bands (ev): -10.6911 -10.6911 -10.2458 -10.2458 -0.2193 -0.2193 0.1912 0.1912 0.6617 0.6617 1.0851 1.0851 1.6213 1.6213 1.8120 1.8120 3.3970 3.3970 3.6004 3.6004 3.7292 3.7292 4.3712 4.3712 4.7095 4.7095 9.7881 9.7881 11.2568 11.2568 12.9938 12.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141 0.7608 ( 2238 PWs) bands (ev): -10.4541 -10.4541 -10.2227 -10.2227 -0.3270 -0.3270 0.2039 0.2039 0.5131 0.5131 0.9203 0.9203 1.1637 1.1637 1.4811 1.4811 3.4758 3.4758 3.5816 3.5816 3.7357 3.7357 4.2898 4.2898 4.6820 4.6820 9.9120 9.9120 11.9058 11.9058 12.8055 12.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141-1.0144 ( 2234 PWs) bands (ev): -10.2865 -10.2865 -10.2781 -10.2781 -0.3188 -0.3188 0.0891 0.0891 0.4285 0.4285 0.7729 0.7729 1.2133 1.2133 1.3084 1.3084 3.4780 3.4780 3.5922 3.5922 3.7341 3.7341 4.3746 4.3746 4.5381 4.5381 9.9415 9.9415 11.9870 11.9870 12.7810 12.7810 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 0.5547 0.5547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141-0.7608 ( 2238 PWs) bands (ev): -10.4541 -10.4541 -10.2227 -10.2227 -0.3270 -0.3270 0.2039 0.2039 0.5131 0.5131 0.9203 0.9203 1.1637 1.1637 1.4811 1.4811 3.4758 3.4758 3.5816 3.5816 3.7357 3.7357 4.2899 4.2899 4.6820 4.6820 9.9120 9.9120 11.9058 11.9058 12.8055 12.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141-0.5072 ( 2226 PWs) bands (ev): -10.6911 -10.6911 -10.2458 -10.2458 -0.2193 -0.2193 0.1912 0.1912 0.6617 0.6617 1.0851 1.0851 1.6213 1.6213 1.8120 1.8120 3.3970 3.3970 3.6004 3.6004 3.7292 3.7292 4.3712 4.3712 4.7095 4.7095 9.7881 9.7881 11.2568 11.2568 12.9938 12.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4141-0.2536 ( 2237 PWs) bands (ev): -10.8921 -10.8921 -10.2914 -10.2914 -0.3841 -0.3841 0.5646 0.5646 0.8374 0.8374 1.2077 1.2077 2.0575 2.0575 2.1499 2.1499 3.3235 3.3235 3.5890 3.5890 3.7162 3.7162 4.5350 4.5350 4.5580 4.5580 9.5638 9.5638 11.0516 11.0516 12.5623 12.5623 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 0.6086 0.6086 0.2237 0.2237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763-0.2305 ( 2230 PWs) bands (ev): -10.8841 -10.8841 -10.3016 -10.3016 -0.3562 -0.3562 0.5744 0.5744 0.8352 0.8352 1.2222 1.2222 2.0337 2.0337 2.1351 2.1351 3.3195 3.3195 3.5967 3.5967 3.7430 3.7430 4.4430 4.4430 4.5295 4.5295 9.6374 9.6374 11.3563 11.3563 12.6248 12.6248 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 0.9993 0.9993 0.6997 0.6997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763 0.0231 ( 2242 PWs) bands (ev): -10.9500 -10.9500 -10.3371 -10.3371 -0.4447 -0.4447 0.7437 0.7437 1.0880 1.0880 1.2621 1.2621 1.9939 1.9939 2.2782 2.2782 3.3934 3.3934 3.5666 3.5666 3.7158 3.7158 4.4433 4.4433 4.5475 4.5475 9.5006 9.5006 11.7257 11.7257 12.0153 12.0153 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 0.9992 0.9992 0.3828 0.3828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763 0.2767 ( 2232 PWs) bands (ev): -10.8632 -10.8632 -10.3262 -10.3262 -0.3527 -0.3527 0.4612 0.4612 0.9489 0.9489 1.2214 1.2214 2.0347 2.0347 2.1380 2.1380 3.3178 3.3178 3.5784 3.5784 3.7083 3.7083 4.5717 4.5717 4.5819 4.5819 9.5475 9.5475 10.8930 10.8930 12.5813 12.5813 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 0.0948 0.0948 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763 0.5303 ( 2227 PWs) bands (ev): -10.6602 -10.6602 -10.2803 -10.2803 -0.2965 -0.2965 0.0577 0.0577 0.9273 0.9273 1.1054 1.1054 1.5785 1.5785 1.8675 1.8675 3.3895 3.3895 3.5843 3.5843 3.7166 3.7166 4.4464 4.4464 4.6617 4.6617 9.6613 9.6613 11.1402 11.1402 12.9430 12.9430 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 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763-1.2449 ( 2236 PWs) bands (ev): -10.4293 -10.4293 -10.2481 -10.2481 -0.4137 -0.4137 0.0386 0.0386 0.6152 0.6152 0.9999 0.9999 1.2914 1.2914 1.5259 1.5259 3.4721 3.4721 3.5719 3.5719 3.7160 3.7160 4.3736 4.3736 4.5968 4.5968 9.7886 9.7886 11.9662 11.9663 12.2341 12.2341 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 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763-0.9913 ( 2238 PWs) bands (ev): -10.2985 -10.2985 -10.2657 -10.2657 -0.3588 -0.3588 0.0575 0.0575 0.4672 0.4672 0.7944 0.7944 1.1889 1.1889 1.3632 1.3632 3.4756 3.4756 3.5901 3.5901 3.7316 3.7316 4.3657 4.3657 4.5646 4.5646 9.8905 9.8905 11.8172 11.8172 12.7689 12.7689 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 0.1506 0.1506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763-0.7377 ( 2241 PWs) bands (ev): -10.4629 -10.4629 -10.2137 -10.2137 -0.2877 -0.2877 0.3300 0.3300 0.4400 0.4400 0.8624 0.8624 1.0861 1.0861 1.4829 1.4829 3.4771 3.4771 3.5853 3.5853 3.7459 3.7459 4.2539 4.2539 4.7180 4.7180 9.9620 9.9620 11.8516 11.8516 13.2217 13.2217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3763-0.4841 ( 2227 PWs) bands (ev): -10.6933 -10.6933 -10.2439 -10.2439 -0.1732 -0.1732 0.3490 0.3490 0.4580 0.4580 1.0958 1.0958 1.6058 1.6058 1.7974 1.7974 3.3968 3.3968 3.6089 3.6089 3.7475 3.7475 4.3277 4.3277 4.6711 4.6711 9.8860 9.8860 11.5379 11.5379 12.9377 12.9377 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.3457 ( 2242 PWs) bands (ev): -10.9500 -10.9500 -10.3371 -10.3371 -0.4447 -0.4447 0.7438 0.7438 1.0880 1.0880 1.2621 1.2621 1.9939 1.9939 2.2782 2.2782 3.3934 3.3934 3.5666 3.5666 3.7158 3.7158 4.4433 4.4433 4.5476 4.5476 9.5006 9.5006 11.7257 11.7257 12.0153 12.0153 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 0.9992 0.9992 0.3821 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.0921 ( 2249 PWs) bands (ev): -11.1005 -11.1005 -10.4239 -10.4239 -0.6214 -0.6214 1.0149 1.0149 1.2585 1.2585 1.8920 1.8920 2.3461 2.3461 2.4639 2.4639 3.3426 3.3426 3.4685 3.4685 3.6691 3.6691 4.4698 4.4698 4.6217 4.6217 8.9431 8.9431 10.9630 10.9630 12.7780 12.7781 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 0.9947 0.9947 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504 0.1615 ( 2246 PWs) bands (ev): -11.0799 -11.0799 -10.4500 -10.4500 -0.5485 -0.5485 1.0369 1.0369 1.2430 1.2430 1.7890 1.7890 2.3573 2.3573 2.4189 2.4189 3.3502 3.3502 3.4580 3.4580 3.6602 3.6602 4.5374 4.5374 4.6206 4.6206 9.0276 9.0276 10.9189 10.9189 12.6148 12.6148 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 0.5660 0.5660 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504 0.4151 ( 2233 PWs) bands (ev): -10.8941 -10.8941 -10.4048 -10.4048 -0.3100 -0.3100 0.6512 0.6512 1.1690 1.1690 1.2555 1.2555 1.9419 1.9419 2.2111 2.2111 3.3882 3.3882 3.5489 3.5489 3.7438 3.7438 4.4131 4.4131 4.5381 4.5381 9.6383 9.6383 11.7504 11.7504 12.2803 12.2803 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 0.9999 0.9999 0.5546 0.5546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-1.3601 ( 2226 PWs) bands (ev): -10.6151 -10.6151 -10.3312 -10.3312 -0.3118 -0.3118 0.1784 0.1784 0.8476 0.8476 1.1734 1.1734 1.5459 1.5459 1.8687 1.8687 3.3751 3.3751 3.5937 3.5937 3.7595 3.7595 4.3466 4.3466 4.5243 4.5243 9.7939 9.7939 12.1572 12.1572 12.5556 12.5557 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 0.7745 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-1.1065 ( 2223 PWs) bands (ev): -10.3633 -10.3633 -10.3148 -10.3148 -0.6436 -0.6436 -0.0371 -0.0371 0.9009 0.9009 1.2325 1.2325 1.2809 1.2809 1.4948 1.4948 3.3623 3.3623 3.5640 3.5640 3.7195 3.7195 4.4880 4.4880 4.5280 4.5280 9.5603 9.5603 11.6626 11.6626 12.3954 12.3955 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 0.9801 0.9801 0.7233 0.7233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.8529 ( 2238 PWs) bands (ev): -10.4431 -10.4431 -10.2320 -10.2320 -0.5895 -0.5895 0.0007 0.0007 0.8585 0.8585 1.0476 1.0476 1.3272 1.3272 1.4819 1.4819 3.3742 3.3742 3.5664 3.5664 3.7207 3.7207 4.4196 4.4196 4.7094 4.7094 9.5507 9.5507 11.3210 11.3210 12.8531 12.8532 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1504-0.5993 ( 2226 PWs) bands (ev): -10.6911 -10.6911 -10.2458 -10.2458 -0.2193 -0.2193 0.1912 0.1912 0.6617 0.6617 1.0851 1.0851 1.6213 1.6213 1.8120 1.8120 3.3970 3.3970 3.6004 3.6004 3.7292 3.7292 4.3712 4.3712 4.7095 4.7095 9.7881 9.7881 11.2568 11.2568 12.9938 12.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.4610 ( 2232 PWs) bands (ev): -10.8632 -10.8632 -10.3262 -10.3262 -0.3527 -0.3527 0.4612 0.4612 0.9490 0.9490 1.2214 1.2214 2.0347 2.0347 2.1380 2.1380 3.3178 3.3178 3.5785 3.5785 3.7083 3.7083 4.5717 4.5717 4.5819 4.5819 9.5475 9.5475 10.8930 10.8930 12.5813 12.5813 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 0.0949 0.0949 0.0472 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.2074 ( 2246 PWs) bands (ev): -11.0799 -11.0799 -10.4500 -10.4500 -0.5485 -0.5485 1.0369 1.0369 1.2430 1.2430 1.7890 1.7890 2.3573 2.3573 2.4189 2.4189 3.3502 3.3502 3.4580 3.4580 3.6602 3.6602 4.5375 4.5375 4.6206 4.6206 9.0276 9.0276 10.9189 10.9189 12.6148 12.6148 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 0.5654 0.5654 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755 0.0462 ( 2253 PWs) bands (ev): -11.1439 -11.1439 -10.5263 -10.5263 -0.5578 -0.5578 1.2504 1.2504 1.2750 1.2750 2.0571 2.0571 2.5480 2.5480 2.6360 2.6360 3.2964 3.2964 3.3150 3.3150 3.5640 3.5640 4.6810 4.6810 4.6908 4.6908 8.7414 8.7414 10.3769 10.3769 13.4923 13.4926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755 0.2998 ( 2242 PWs) bands (ev): -11.0271 -11.0271 -10.5152 -10.5152 -0.3573 -0.3573 0.9641 0.9641 1.2881 1.2881 1.7614 1.7614 2.2136 2.2136 2.3281 2.3281 3.3372 3.3372 3.4648 3.4648 3.7045 3.7045 4.4436 4.4436 4.6567 4.6567 9.2977 9.2977 11.0368 11.0368 13.0468 13.0468 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 0.9992 0.9992 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-1.4754 ( 2231 PWs) bands (ev): -10.7711 -10.7711 -10.4337 -10.4337 -0.2231 -0.2231 0.4380 0.4380 1.0276 1.0276 1.3027 1.3027 1.9110 1.9110 2.0565 2.0565 3.2889 3.2889 3.5869 3.5869 3.8117 3.8117 4.2254 4.2254 4.6034 4.6034 9.7160 9.7160 11.8817 11.8817 12.9787 12.9788 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 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-1.2218 ( 2238 PWs) bands (ev): -10.4812 -10.4812 -10.3564 -10.3564 -0.6270 -0.6270 -0.0002 -0.0002 1.0378 1.0378 1.2666 1.2666 1.6497 1.6497 1.7339 1.7339 3.2339 3.2339 3.5731 3.5731 3.7544 3.7544 4.4073 4.4073 4.6136 4.6136 9.3519 9.3519 11.3828 11.3828 12.7643 12.7643 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 0.9999 0.9999 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.9682 ( 2236 PWs) bands (ev): -10.3994 -10.3994 -10.2744 -10.2744 -0.8601 -0.8601 -0.1549 -0.1549 1.1476 1.1476 1.2084 1.2084 1.4196 1.4196 1.6675 1.6675 3.2218 3.2218 3.5477 3.5477 3.7102 3.7102 4.6250 4.6250 4.6583 4.6583 9.0756 9.0756 10.8628 10.8628 12.5892 12.5893 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 0.0021 0.0021 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0755-0.7146 ( 2246 PWs) bands (ev): -10.5909 -10.5909 -10.2378 -10.2378 -0.5112 -0.5112 -0.0914 -0.0914 0.8510 0.8510 1.1972 1.1972 1.6724 1.6724 1.7866 1.7866 3.2624 3.2624 3.5703 3.5703 3.7193 3.7193 4.6069 4.6069 4.7166 4.7166 9.3038 9.3038 10.6490 10.6490 12.7438 12.7438 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014-0.5762 ( 2227 PWs) bands (ev): -10.6602 -10.6602 -10.2803 -10.2803 -0.2965 -0.2965 0.0577 0.0577 0.9273 0.9273 1.1054 1.1054 1.5785 1.5785 1.8675 1.8675 3.3895 3.3895 3.5843 3.5843 3.7166 3.7166 4.4464 4.4464 4.6617 4.6617 9.6613 9.6613 11.1402 11.1402 12.9429 12.9430 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 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014-0.3226 ( 2233 PWs) bands (ev): -10.8941 -10.8941 -10.4048 -10.4048 -0.3100 -0.3100 0.6512 0.6512 1.1690 1.1690 1.2555 1.2555 1.9419 1.9419 2.2111 2.2111 3.3883 3.3883 3.5489 3.5489 3.7438 3.7438 4.4131 4.4131 4.5381 4.5381 9.6383 9.6383 11.7503 11.7503 12.2803 12.2803 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 0.9999 0.9999 0.5540 0.5540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014-0.0690 ( 2242 PWs) bands (ev): -11.0271 -11.0271 -10.5152 -10.5152 -0.3573 -0.3573 0.9641 0.9641 1.2881 1.2881 1.7614 1.7614 2.2136 2.2136 2.3281 2.3281 3.3372 3.3372 3.4648 3.4648 3.7045 3.7045 4.4436 4.4436 4.6567 4.6567 9.2977 9.2977 11.0368 11.0368 13.0467 13.0468 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 0.9992 0.9992 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014 0.1846 ( 2234 PWs) bands (ev): -10.9984 -10.9984 -10.5492 -10.5492 -0.2542 -0.2542 0.9318 0.9318 1.2712 1.2712 1.7236 1.7236 2.1249 2.1249 2.3461 2.3461 3.3459 3.3459 3.4534 3.4534 3.6927 3.6927 4.5122 4.5122 4.6556 4.6556 9.4051 9.4051 10.9742 10.9742 12.8128 12.8128 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 0.8930 0.8930 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014-1.5906 ( 2228 PWs) bands (ev): -10.8167 -10.8167 -10.4940 -10.4940 -0.1272 -0.1272 0.4765 0.4765 1.2533 1.2533 1.3561 1.3561 1.8600 1.8600 2.0840 2.0840 3.3854 3.3854 3.5325 3.5325 3.7753 3.7753 4.3498 4.3498 4.5725 4.5725 9.7763 9.7763 11.8612 11.8612 12.5493 12.5493 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 0.0900 0.0900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014-1.3370 ( 2227 PWs) bands (ev): -10.5567 -10.5567 -10.3931 -10.3931 -0.3736 -0.3736 0.0612 0.0612 1.0968 1.0968 1.2219 1.2219 1.4873 1.4873 1.8997 1.8997 3.3658 3.3658 3.5771 3.5771 3.7493 3.7493 4.3599 4.3599 4.5387 4.5387 9.6505 9.6505 11.9219 11.9219 12.4327 12.4327 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 0.5427 0.5427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014-1.0834 ( 2227 PWs) bands (ev): -10.3694 -10.3694 -10.3067 -10.3067 -0.7605 -0.7605 -0.1253 -0.1253 1.0474 1.0474 1.2178 1.2178 1.3464 1.3464 1.5994 1.5994 3.3402 3.3402 3.5597 3.5597 3.7091 3.7091 4.5177 4.5177 4.6063 4.6063 9.2721 9.2721 11.2530 11.2530 12.4617 12.4617 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 0.8480 0.8480 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3014-0.8298 ( 2245 PWs) bands (ev): -10.4440 -10.4440 -10.2291 -10.2291 -0.7116 -0.7116 -0.1087 -0.1087 1.0301 1.0301 1.1021 1.1021 1.3972 1.3972 1.5086 1.5086 3.3546 3.3546 3.5618 3.5618 3.7094 3.7094 4.4876 4.4876 4.7529 4.7529 9.2822 9.2822 10.9940 10.9940 12.6817 12.6818 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 0.9808 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799 0.2305 ( 2236 PWs) bands (ev): -10.4293 -10.4293 -10.2481 -10.2481 -0.4137 -0.4137 0.0386 0.0386 0.6152 0.6152 0.9999 0.9999 1.2914 1.2914 1.5259 1.5259 3.4721 3.4721 3.5719 3.5719 3.7160 3.7160 4.3736 4.3736 4.5968 4.5968 9.7886 9.7886 11.9663 11.9663 12.2341 12.2341 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 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799 0.4841 ( 2226 PWs) bands (ev): -10.6151 -10.6151 -10.3312 -10.3312 -0.3118 -0.3118 0.1784 0.1784 0.8476 0.8476 1.1734 1.1734 1.5459 1.5459 1.8687 1.8687 3.3752 3.3752 3.5937 3.5937 3.7595 3.7595 4.3466 4.3466 4.5243 4.5243 9.7939 9.7939 12.1572 12.1572 12.5556 12.5556 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 0.7739 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799 0.7377 ( 2231 PWs) bands (ev): -10.7711 -10.7711 -10.4337 -10.4337 -0.2231 -0.2231 0.4380 0.4380 1.0276 1.0276 1.3027 1.3027 1.9110 1.9110 2.0565 2.0565 3.2890 3.2890 3.5869 3.5869 3.8117 3.8117 4.2254 4.2254 4.6034 4.6034 9.7160 9.7160 11.8817 11.8817 12.9788 12.9788 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 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799 0.9913 ( 2228 PWs) bands (ev): -10.8167 -10.8167 -10.4940 -10.4940 -0.1272 -0.1272 0.4765 0.4765 1.2533 1.2533 1.3561 1.3561 1.8600 1.8600 2.0840 2.0840 3.3854 3.3854 3.5325 3.5325 3.7753 3.7753 4.3498 4.3498 4.5726 4.5726 9.7763 9.7763 11.8612 11.8612 12.5493 12.5493 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 0.0898 0.0898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799-0.7839 ( 2219 PWs) bands (ev): -10.7300 -10.7300 -10.4784 -10.4784 -0.1439 -0.1439 0.1894 0.1894 1.2946 1.2946 1.3252 1.3252 1.8894 1.8894 1.9514 1.9514 3.2930 3.2930 3.5710 3.5710 3.7525 3.7525 4.3859 4.3859 4.6467 4.6467 9.6483 9.6483 11.2678 11.2678 12.7603 12.7603 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799-0.5303 ( 2227 PWs) bands (ev): -10.5508 -10.5508 -10.3988 -10.3988 -0.3852 -0.3852 -0.0167 -0.0167 1.1836 1.1836 1.3040 1.3040 1.4204 1.4204 1.9053 1.9053 3.3677 3.3677 3.5667 3.5667 3.7315 3.7315 4.4288 4.4288 4.5510 4.5510 9.5592 9.5592 11.4955 11.4955 12.5424 12.5424 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 0.9997 0.9997 0.3251 0.3251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799-0.2767 ( 2232 PWs) bands (ev): -10.3690 -10.3690 -10.3092 -10.3092 -0.5220 -0.5220 -0.1143 -0.1143 0.8217 0.8217 0.9514 0.9514 1.3580 1.3580 1.7130 1.7130 3.4659 3.4659 3.5564 3.5564 3.6964 3.6964 4.4692 4.4692 4.5000 4.5000 9.6130 9.6130 11.4652 11.4652 12.2419 12.2419 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 0.9949 0.9949 0.9533 0.9533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2799-0.0231 ( 2241 PWs) bands (ev): -10.3195 -10.3195 -10.2426 -10.2426 -0.5307 -0.5307 0.0309 0.0309 0.4527 0.4527 0.8395 0.8395 1.3538 1.3538 1.4669 1.4669 3.4612 3.4612 3.5808 3.5808 3.7166 3.7166 4.4280 4.4280 4.5771 4.5771 9.6326 9.6326 11.6060 11.6060 12.2051 12.2051 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 0.9998 0.9998 0.0658 0.0658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540 0.1152 ( 2238 PWs) bands (ev): -10.2985 -10.2985 -10.2657 -10.2657 -0.3588 -0.3588 0.0575 0.0575 0.4672 0.4672 0.7944 0.7944 1.1889 1.1889 1.3632 1.3632 3.4756 3.4756 3.5901 3.5901 3.7316 3.7316 4.3658 4.3658 4.5645 4.5645 9.8905 9.8905 11.8172 11.8172 12.7689 12.7689 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 0.1511 0.1511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540 0.3688 ( 2223 PWs) bands (ev): -10.3633 -10.3633 -10.3148 -10.3148 -0.6436 -0.6436 -0.0371 -0.0371 0.9009 0.9009 1.2325 1.2325 1.2809 1.2809 1.4948 1.4948 3.3623 3.3623 3.5640 3.5640 3.7195 3.7195 4.4881 4.4881 4.5279 4.5279 9.5603 9.5603 11.6626 11.6626 12.3954 12.3954 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 0.9800 0.9800 0.7238 0.7238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540 0.6224 ( 2238 PWs) bands (ev): -10.4812 -10.4812 -10.3564 -10.3564 -0.6270 -0.6270 -0.0002 -0.0002 1.0377 1.0377 1.2666 1.2666 1.6497 1.6497 1.7339 1.7339 3.2340 3.2340 3.5731 3.5731 3.7544 3.7544 4.4072 4.4072 4.6136 4.6136 9.3519 9.3519 11.3828 11.3828 12.7643 12.7643 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 0.9999 0.9999 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540 0.8760 ( 2227 PWs) bands (ev): -10.5567 -10.5567 -10.3931 -10.3931 -0.3736 -0.3736 0.0612 0.0612 1.0968 1.0968 1.2219 1.2219 1.4873 1.4873 1.8997 1.8997 3.3658 3.3658 3.5771 3.5771 3.7492 3.7492 4.3599 4.3599 4.5388 4.5388 9.6505 9.6505 11.9220 11.9220 12.4327 12.4327 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 0.5420 0.5420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540-0.8992 ( 2227 PWs) bands (ev): -10.5508 -10.5508 -10.3988 -10.3988 -0.3852 -0.3852 -0.0167 -0.0167 1.1837 1.1837 1.3040 1.3040 1.4204 1.4204 1.9053 1.9053 3.3677 3.3677 3.5668 3.5668 3.7315 3.7315 4.4288 4.4288 4.5510 4.5510 9.5592 9.5592 11.4955 11.4955 12.5423 12.5424 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 0.9997 0.9997 0.3247 0.3247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540-0.6456 ( 2225 PWs) bands (ev): -10.4707 -10.4707 -10.3656 -10.3656 -0.7051 -0.7051 -0.1119 -0.1119 1.2688 1.2688 1.3168 1.3168 1.6136 1.6136 1.7440 1.7440 3.2162 3.2162 3.5677 3.5677 3.7343 3.7343 4.5087 4.5087 4.6633 4.6633 9.1069 9.1069 10.9924 10.9924 12.5527 12.5527 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 0.9151 0.9151 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540-0.3920 ( 2227 PWs) bands (ev): -10.3694 -10.3694 -10.3067 -10.3067 -0.7605 -0.7605 -0.1253 -0.1253 1.0474 1.0474 1.2178 1.2178 1.3464 1.3464 1.5994 1.5994 3.3403 3.3403 3.5597 3.5597 3.7091 3.7091 4.5177 4.5177 4.6063 4.6063 9.2721 9.2721 11.2530 11.2530 12.4617 12.4618 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 0.8477 0.8477 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0540-0.1384 ( 2235 PWs) bands (ev): -10.3111 -10.3111 -10.2520 -10.2520 -0.4488 -0.4488 0.0221 0.0221 0.5172 0.5172 0.7850 0.7850 1.2704 1.2704 1.4152 1.4152 3.4692 3.4692 3.5852 3.5852 3.7244 3.7244 4.3780 4.3780 4.5920 4.5920 9.7667 9.7667 11.6049 11.6049 12.5475 12.5475 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281-0.0000 ( 2241 PWs) bands (ev): -10.4629 -10.4629 -10.2137 -10.2137 -0.2877 -0.2877 0.3300 0.3300 0.4400 0.4400 0.8624 0.8624 1.0861 1.0861 1.4829 1.4829 3.4772 3.4772 3.5852 3.5852 3.7460 3.7460 4.2539 4.2539 4.7180 4.7180 9.9620 9.9620 11.8516 11.8516 13.2217 13.2217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281 0.2536 ( 2238 PWs) bands (ev): -10.4431 -10.4431 -10.2320 -10.2320 -0.5895 -0.5895 0.0007 0.0007 0.8585 0.8585 1.0476 1.0476 1.3272 1.3272 1.4819 1.4819 3.3743 3.3743 3.5664 3.5664 3.7206 3.7206 4.4196 4.4196 4.7093 4.7093 9.5507 9.5507 11.3210 11.3210 12.8531 12.8531 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281 0.5072 ( 2236 PWs) bands (ev): -10.3994 -10.3994 -10.2744 -10.2744 -0.8601 -0.8601 -0.1549 -0.1549 1.1476 1.1476 1.2084 1.2084 1.4196 1.4196 1.6675 1.6675 3.2219 3.2219 3.5477 3.5477 3.7102 3.7102 4.6250 4.6250 4.6583 4.6583 9.0756 9.0756 10.8628 10.8628 12.5893 12.5894 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 0.0021 0.0021 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281 0.7608 ( 2227 PWs) bands (ev): -10.3694 -10.3694 -10.3067 -10.3067 -0.7605 -0.7605 -0.1253 -0.1253 1.0474 1.0474 1.2178 1.2178 1.3465 1.3465 1.5994 1.5994 3.3403 3.3403 3.5597 3.5597 3.7091 3.7091 4.5176 4.5176 4.6063 4.6063 9.2721 9.2721 11.2530 11.2530 12.4617 12.4617 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 0.8481 0.8481 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281-1.0144 ( 2232 PWs) bands (ev): -10.3690 -10.3690 -10.3092 -10.3092 -0.5220 -0.5220 -0.1143 -0.1143 0.8217 0.8217 0.9514 0.9514 1.3580 1.3580 1.7130 1.7130 3.4659 3.4659 3.5564 3.5564 3.6963 3.6963 4.4692 4.4692 4.5000 4.5000 9.6130 9.6130 11.4652 11.4653 12.2419 12.2419 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 0.9949 0.9949 0.9532 0.9532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281-0.7608 ( 2227 PWs) bands (ev): -10.3694 -10.3694 -10.3067 -10.3067 -0.7605 -0.7605 -0.1253 -0.1253 1.0474 1.0474 1.2178 1.2178 1.3465 1.3465 1.5994 1.5994 3.3403 3.3403 3.5597 3.5597 3.7091 3.7091 4.5176 4.5176 4.6063 4.6063 9.2721 9.2721 11.2530 11.2530 12.4617 12.4617 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 0.8481 0.8481 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281-0.5072 ( 2236 PWs) bands (ev): -10.3994 -10.3994 -10.2744 -10.2744 -0.8601 -0.8601 -0.1549 -0.1549 1.1476 1.1476 1.2084 1.2084 1.4196 1.4196 1.6675 1.6675 3.2219 3.2219 3.5477 3.5477 3.7102 3.7102 4.6250 4.6250 4.6583 4.6583 9.0756 9.0756 10.8628 10.8628 12.5892 12.5893 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 0.0021 0.0021 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8281-0.2536 ( 2238 PWs) bands (ev): -10.4431 -10.4431 -10.2320 -10.2320 -0.5895 -0.5895 0.0007 0.0007 0.8585 0.8585 1.0476 1.0476 1.3272 1.3272 1.4819 1.4819 3.3743 3.3743 3.5664 3.5664 3.7206 3.7206 4.4196 4.4196 4.7093 4.7093 9.5507 9.5507 11.3210 11.3210 12.8531 12.8531 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022-0.1152 ( 2227 PWs) bands (ev): -10.6933 -10.6933 -10.2439 -10.2439 -0.1732 -0.1732 0.3490 0.3490 0.4580 0.4580 1.0958 1.0958 1.6058 1.6058 1.7974 1.7974 3.3968 3.3968 3.6088 3.6088 3.7475 3.7475 4.3278 4.3278 4.6711 4.6711 9.8860 9.8860 11.5379 11.5379 12.9377 12.9377 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022 0.1384 ( 2226 PWs) bands (ev): -10.6911 -10.6911 -10.2458 -10.2458 -0.2193 -0.2193 0.1912 0.1912 0.6617 0.6617 1.0851 1.0851 1.6213 1.6213 1.8120 1.8120 3.3970 3.3970 3.6004 3.6004 3.7292 3.7292 4.3712 4.3712 4.7095 4.7095 9.7881 9.7881 11.2568 11.2568 12.9938 12.9938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022 0.3920 ( 2246 PWs) bands (ev): -10.5909 -10.5909 -10.2378 -10.2378 -0.5112 -0.5112 -0.0914 -0.0914 0.8510 0.8510 1.1973 1.1973 1.6724 1.6724 1.7866 1.7866 3.2624 3.2624 3.5703 3.5703 3.7193 3.7193 4.6069 4.6069 4.7166 4.7166 9.3038 9.3038 10.6491 10.6491 12.7438 12.7438 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 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022 0.6456 ( 2245 PWs) bands (ev): -10.4440 -10.4440 -10.2291 -10.2291 -0.7116 -0.7116 -0.1087 -0.1087 1.0301 1.0301 1.1021 1.1021 1.3972 1.3972 1.5086 1.5086 3.3547 3.3547 3.5618 3.5618 3.7094 3.7094 4.4876 4.4876 4.7528 4.7528 9.2822 9.2822 10.9940 10.9940 12.6818 12.6818 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 0.9808 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022-1.1296 ( 2241 PWs) bands (ev): -10.3195 -10.3195 -10.2426 -10.2426 -0.5307 -0.5307 0.0309 0.0309 0.4527 0.4527 0.8395 0.8395 1.3538 1.3538 1.4669 1.4669 3.4613 3.4613 3.5808 3.5808 3.7166 3.7166 4.4280 4.4280 4.5771 4.5771 9.6326 9.6326 11.6060 11.6060 12.2051 12.2051 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 0.9998 0.9998 0.0659 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022-0.8760 ( 2235 PWs) bands (ev): -10.3111 -10.3111 -10.2520 -10.2520 -0.4488 -0.4488 0.0221 0.0221 0.5172 0.5172 0.7850 0.7850 1.2704 1.2704 1.4152 1.4152 3.4692 3.4692 3.5852 3.5852 3.7244 3.7244 4.3780 4.3780 4.5921 4.5921 9.7667 9.7667 11.6049 11.6049 12.5475 12.5475 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022-0.6224 ( 2238 PWs) bands (ev): -10.4431 -10.4431 -10.2320 -10.2320 -0.5895 -0.5895 0.0007 0.0007 0.8585 0.8585 1.0476 1.0476 1.3271 1.3271 1.4819 1.4819 3.3743 3.3743 3.5664 3.5664 3.7206 3.7206 4.4196 4.4196 4.7094 4.7094 9.5507 9.5507 11.3210 11.3210 12.8531 12.8531 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6022-0.3688 ( 2252 PWs) bands (ev): -10.5946 -10.5946 -10.2353 -10.2353 -0.3944 -0.3944 0.0642 0.0642 0.5696 0.5696 1.1724 1.1724 1.6081 1.6081 1.8295 1.8295 3.2748 3.2748 3.5759 3.5759 3.7333 3.7333 4.5551 4.5551 4.6150 4.6150 9.5482 9.5482 10.9864 10.9864 12.8791 12.8792 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 0.2627 0.2627 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645-0.3457 ( 2240 PWs) bands (ev): -10.5738 -10.5738 -10.2592 -10.2592 -0.3817 -0.3817 0.1800 0.1800 0.4916 0.4916 1.1782 1.1782 1.5724 1.5724 1.8278 1.8278 3.2737 3.2737 3.5795 3.5795 3.7509 3.7509 4.4837 4.4837 4.5393 4.5393 9.6961 9.6961 11.2845 11.2845 12.8862 12.8862 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 0.9855 0.9855 0.5327 0.5327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645-0.0921 ( 2234 PWs) bands (ev): -10.6662 -10.6662 -10.2749 -10.2749 -0.2210 -0.2210 0.3003 0.3003 0.5842 0.5842 1.1269 1.1269 1.5826 1.5826 1.8211 1.8211 3.3883 3.3883 3.6063 3.6063 3.7586 3.7586 4.3311 4.3311 4.5814 4.5814 9.8937 9.8937 11.8867 11.8867 12.9284 12.9287 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 0.0491 0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645 0.1615 ( 2227 PWs) bands (ev): -10.6602 -10.6602 -10.2803 -10.2803 -0.2965 -0.2965 0.0577 0.0577 0.9273 0.9273 1.1054 1.1054 1.5785 1.5785 1.8675 1.8675 3.3895 3.3895 3.5843 3.5843 3.7166 3.7166 4.4464 4.4464 4.6617 4.6617 9.6613 9.6613 11.1402 11.1402 12.9430 12.9431 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 0.9990 0.9990 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645 0.4151 ( 2232 PWs) bands (ev): -10.5635 -10.5635 -10.2666 -10.2666 -0.6343 -0.6343 -0.1771 -0.1771 1.1437 1.1437 1.2483 1.2483 1.6853 1.6853 1.7420 1.7420 3.2408 3.2408 3.5660 3.5660 3.7135 3.7135 4.6585 4.6585 4.7323 4.7323 9.0939 9.0939 10.4917 10.4917 12.5602 12.5602 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645-1.3601 ( 2238 PWs) bands (ev): -10.4297 -10.4297 -10.2428 -10.2428 -0.7994 -0.7994 -0.1741 -0.1741 1.0763 1.0763 1.2009 1.2009 1.3990 1.3990 1.6164 1.6164 3.3341 3.3341 3.5582 3.5582 3.7023 3.7023 4.5554 4.5554 4.7285 4.7285 9.0974 9.0974 10.8555 10.8555 12.4370 12.4370 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 0.2579 0.2579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645-1.1065 ( 2253 PWs) bands (ev): -10.3224 -10.3224 -10.2393 -10.2393 -0.5626 -0.5626 0.0503 0.0503 0.3955 0.3955 0.8845 0.8845 1.3589 1.3589 1.5089 1.5089 3.4574 3.4574 3.5790 3.5790 3.7134 3.7134 4.4727 4.4727 4.5454 4.5454 9.5721 9.5721 11.7928 11.7928 11.9016 11.9016 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 0.9934 0.9934 0.4213 0.4213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645-0.8529 ( 2238 PWs) bands (ev): -10.2985 -10.2985 -10.2657 -10.2657 -0.3588 -0.3588 0.0575 0.0575 0.4672 0.4672 0.7944 0.7944 1.1889 1.1889 1.3632 1.3632 3.4756 3.4756 3.5901 3.5901 3.7316 3.7316 4.3658 4.3658 4.5646 4.5646 9.8905 9.8905 11.8172 11.8172 12.7689 12.7689 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 0.1508 0.1508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5645-0.5993 ( 2233 PWs) bands (ev): -10.4268 -10.4268 -10.2506 -10.2506 -0.5022 -0.5022 0.0859 0.0859 0.6987 0.6987 1.0731 1.0731 1.2521 1.2521 1.4866 1.4866 3.3835 3.3835 3.5689 3.5689 3.7289 3.7289 4.3964 4.3964 4.6206 4.6206 9.7655 9.7655 11.6708 11.6708 12.6736 12.6736 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386-0.4610 ( 2234 PWs) bands (ev): -10.6662 -10.6662 -10.2749 -10.2749 -0.2210 -0.2210 0.3003 0.3003 0.5842 0.5842 1.1268 1.1268 1.5826 1.5826 1.8211 1.8211 3.3883 3.3883 3.6063 3.6063 3.7586 3.7586 4.3311 4.3311 4.5814 4.5814 9.8937 9.8937 11.8867 11.8867 12.9285 12.9287 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 0.0490 0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386-0.2074 ( 2229 PWs) bands (ev): -10.8406 -10.8406 -10.3539 -10.3539 -0.2962 -0.2962 0.5591 0.5591 0.8665 0.8665 1.2594 1.2594 1.9775 1.9775 2.1143 2.1143 3.3050 3.3050 3.5956 3.5956 3.7838 3.7838 4.3016 4.3016 4.5577 4.5577 9.7022 9.7022 11.6934 11.6934 12.8012 12.8012 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 0.2266 0.2266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386 0.0462 ( 2233 PWs) bands (ev): -10.8941 -10.8941 -10.4048 -10.4048 -0.3100 -0.3100 0.6512 0.6512 1.1690 1.1690 1.2555 1.2555 1.9419 1.9419 2.2111 2.2111 3.3883 3.3883 3.5489 3.5489 3.7438 3.7438 4.4131 4.4131 4.5381 4.5381 9.6383 9.6383 11.7504 11.7504 12.2803 12.2803 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 0.9999 0.9999 0.5538 0.5538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386 0.2998 ( 2227 PWs) bands (ev): -10.8030 -10.8030 -10.3967 -10.3967 -0.2571 -0.2571 0.3011 0.3011 1.1492 1.1492 1.2591 1.2591 1.9726 1.9726 2.0568 2.0568 3.3063 3.3063 3.5714 3.5714 3.7211 3.7211 4.5067 4.5067 4.6204 4.6204 9.5940 9.5940 10.9572 10.9572 12.6514 12.6514 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 0.9257 0.9257 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386-1.4754 ( 2216 PWs) bands (ev): -10.6068 -10.6068 -10.3390 -10.3390 -0.3552 -0.3552 -0.0208 -0.0208 1.1337 1.1337 1.1990 1.1990 1.4866 1.4866 1.9042 1.9042 3.3780 3.3780 3.5697 3.5697 3.7179 3.7179 4.5127 4.5127 4.5532 4.5532 9.5682 9.5682 11.2221 11.2221 12.7119 12.7119 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 0.8894 0.8894 0.2904 0.2904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386-1.2218 ( 2234 PWs) bands (ev): -10.3941 -10.3941 -10.2839 -10.2839 -0.4917 -0.4917 -0.0749 -0.0749 0.7364 0.7364 1.0007 1.0007 1.3410 1.3410 1.6513 1.6513 3.4678 3.4678 3.5611 3.5611 3.7014 3.7014 4.4533 4.4533 4.5160 4.5160 9.6641 9.6641 11.6320 11.6320 12.2084 12.2084 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 0.9984 0.9984 0.8633 0.8633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386-0.9682 ( 2235 PWs) bands (ev): -10.3111 -10.3111 -10.2520 -10.2520 -0.4488 -0.4488 0.0221 0.0221 0.5172 0.5172 0.7850 0.7850 1.2704 1.2704 1.4152 1.4152 3.4691 3.4691 3.5852 3.5852 3.7244 3.7244 4.3780 4.3780 4.5921 4.5921 9.7667 9.7667 11.6049 11.6049 12.5475 12.5475 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3386-0.7146 ( 2238 PWs) bands (ev): -10.4541 -10.4541 -10.2227 -10.2227 -0.3270 -0.3270 0.2039 0.2039 0.5131 0.5131 0.9203 0.9203 1.1637 1.1637 1.4811 1.4811 3.4758 3.4758 3.5816 3.5816 3.7357 3.7357 4.2898 4.2898 4.6820 4.6820 9.9120 9.9120 11.9058 11.9058 12.8055 12.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127-0.5762 ( 2227 PWs) bands (ev): -10.6602 -10.6602 -10.2803 -10.2803 -0.2965 -0.2965 0.0577 0.0577 0.9273 0.9273 1.1054 1.1054 1.5785 1.5785 1.8675 1.8675 3.3895 3.3895 3.5843 3.5843 3.7166 3.7166 4.4464 4.4464 4.6617 4.6617 9.6613 9.6613 11.1402 11.1402 12.9429 12.9429 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 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127-0.3226 ( 2233 PWs) bands (ev): -10.8941 -10.8941 -10.4048 -10.4048 -0.3100 -0.3100 0.6512 0.6512 1.1690 1.1690 1.2555 1.2555 1.9419 1.9419 2.2111 2.2111 3.3883 3.3883 3.5489 3.5489 3.7438 3.7438 4.4131 4.4131 4.5381 4.5381 9.6383 9.6383 11.7503 11.7503 12.2803 12.2803 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 0.9999 0.9999 0.5540 0.5540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127-0.0690 ( 2242 PWs) bands (ev): -11.0271 -11.0271 -10.5152 -10.5152 -0.3573 -0.3573 0.9641 0.9641 1.2881 1.2881 1.7614 1.7614 2.2136 2.2136 2.3281 2.3281 3.3372 3.3372 3.4648 3.4648 3.7045 3.7045 4.4436 4.4436 4.6567 4.6567 9.2977 9.2977 11.0368 11.0368 13.0467 13.0469 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 0.9992 0.9992 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127 0.1846 ( 2234 PWs) bands (ev): -10.9984 -10.9984 -10.5492 -10.5492 -0.2542 -0.2542 0.9318 0.9318 1.2712 1.2712 1.7236 1.7236 2.1249 2.1249 2.3461 2.3461 3.3459 3.3459 3.4534 3.4534 3.6927 3.6927 4.5122 4.5122 4.6555 4.6555 9.4051 9.4051 10.9742 10.9742 12.8128 12.8128 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 0.8929 0.8929 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127-1.5906 ( 2228 PWs) bands (ev): -10.8167 -10.8167 -10.4940 -10.4940 -0.1272 -0.1272 0.4765 0.4765 1.2533 1.2533 1.3561 1.3561 1.8600 1.8600 2.0840 2.0840 3.3854 3.3854 3.5325 3.5325 3.7753 3.7753 4.3498 4.3498 4.5725 4.5725 9.7763 9.7763 11.8612 11.8612 12.5493 12.5493 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 0.0901 0.0901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127-1.3370 ( 2227 PWs) bands (ev): -10.5567 -10.5567 -10.3931 -10.3931 -0.3736 -0.3736 0.0612 0.0612 1.0968 1.0968 1.2219 1.2219 1.4873 1.4873 1.8997 1.8997 3.3658 3.3658 3.5771 3.5771 3.7493 3.7493 4.3599 4.3599 4.5387 4.5387 9.6505 9.6505 11.9219 11.9220 12.4326 12.4327 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 0.5427 0.5427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127-1.0834 ( 2227 PWs) bands (ev): -10.3694 -10.3694 -10.3067 -10.3067 -0.7605 -0.7605 -0.1253 -0.1253 1.0474 1.0474 1.2178 1.2178 1.3464 1.3464 1.5994 1.5994 3.3402 3.3402 3.5597 3.5597 3.7091 3.7091 4.5177 4.5177 4.6063 4.6063 9.2721 9.2721 11.2530 11.2530 12.4617 12.4618 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 0.8480 0.8480 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1127-0.8298 ( 2245 PWs) bands (ev): -10.4440 -10.4440 -10.2291 -10.2291 -0.7116 -0.7116 -0.1087 -0.1087 1.0301 1.0301 1.1021 1.1021 1.3972 1.3972 1.5086 1.5086 3.3546 3.3546 3.5618 3.5618 3.7094 3.7094 4.4876 4.4876 4.7529 4.7529 9.2822 9.2822 10.9940 10.9940 12.6818 12.6818 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 0.9808 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.6915 ( 2232 PWs) bands (ev): -10.5635 -10.5635 -10.2666 -10.2666 -0.6343 -0.6343 -0.1771 -0.1771 1.1437 1.1437 1.2483 1.2483 1.6853 1.6853 1.7420 1.7420 3.2407 3.2407 3.5660 3.5660 3.7135 3.7135 4.6585 4.6585 4.7324 4.7324 9.0939 9.0939 10.4917 10.4917 12.5602 12.5602 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.4379 ( 2227 PWs) bands (ev): -10.8030 -10.8030 -10.3967 -10.3967 -0.2571 -0.2571 0.3011 0.3011 1.1492 1.1492 1.2591 1.2591 1.9726 1.9726 2.0568 2.0568 3.3062 3.3062 3.5714 3.5714 3.7211 3.7211 4.5068 4.5068 4.6204 4.6204 9.5940 9.5940 10.9572 10.9572 12.6514 12.6514 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 0.9255 0.9255 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.1843 ( 2234 PWs) bands (ev): -10.9984 -10.9984 -10.5492 -10.5492 -0.2542 -0.2542 0.9318 0.9318 1.2711 1.2711 1.7236 1.7236 2.1250 2.1250 2.3461 2.3461 3.3458 3.3458 3.4534 3.4534 3.6927 3.6927 4.5122 4.5122 4.6555 4.6555 9.4051 9.4051 10.9742 10.9742 12.8129 12.8129 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 0.8927 0.8927 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132 0.0693 ( 2235 PWs) bands (ev): -11.0536 -11.0536 -10.6358 -10.6358 -0.1973 -0.1973 1.2737 1.2737 1.2970 1.2970 1.5366 1.5366 2.4953 2.4953 2.5872 2.5872 3.2968 3.2968 3.3163 3.3163 3.5695 3.5695 4.7057 4.7057 4.7157 4.7157 9.2143 9.2143 10.4106 10.4106 13.6313 13.6315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-1.7059 ( 2224 PWs) bands (ev): -10.9420 -10.9420 -10.6143 -10.6143 -0.0504 -0.0504 0.8044 0.8044 1.3055 1.3055 1.7045 1.7045 2.0277 2.0277 2.2847 2.2847 3.3366 3.3366 3.4583 3.4583 3.7186 3.7186 4.4568 4.4568 4.6804 4.6804 9.6035 9.6035 11.0642 11.0642 13.2283 13.2284 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-1.4523 ( 2223 PWs) bands (ev): -10.7079 -10.7079 -10.5026 -10.5026 -0.1468 -0.1468 0.2619 0.2619 1.2517 1.2517 1.3252 1.3252 1.8685 1.8685 1.9589 1.9589 3.2846 3.2846 3.5771 3.5771 3.7922 3.7922 4.2704 4.2704 4.6397 4.6397 9.6898 9.6898 11.6908 11.6908 12.8980 12.8980 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-1.1987 ( 2225 PWs) bands (ev): -10.4707 -10.4707 -10.3656 -10.3656 -0.7051 -0.7051 -0.1119 -0.1119 1.2688 1.2688 1.3168 1.3168 1.6136 1.6136 1.7440 1.7440 3.2161 3.2161 3.5677 3.5677 3.7343 3.7343 4.5087 4.5087 4.6633 4.6633 9.1069 9.1069 10.9924 10.9924 12.5526 12.5527 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 0.9148 0.9148 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1132-0.9451 ( 2245 PWs) bands (ev): -10.4170 -10.4170 -10.2537 -10.2537 -0.9660 -0.9660 -0.2510 -0.2510 1.2611 1.2611 1.3567 1.3567 1.5133 1.5133 1.6024 1.6024 3.1945 3.1945 3.5487 3.5487 3.7063 3.7063 4.6836 4.6836 4.7578 4.7578 8.7861 8.7861 10.5020 10.5020 12.3675 12.3675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681 0.1152 ( 2238 PWs) bands (ev): -10.4297 -10.4297 -10.2428 -10.2428 -0.7994 -0.7994 -0.1741 -0.1741 1.0763 1.0763 1.2009 1.2009 1.3990 1.3990 1.6164 1.6164 3.3340 3.3340 3.5582 3.5582 3.7023 3.7023 4.5554 4.5554 4.7285 4.7285 9.0974 9.0974 10.8555 10.8555 12.4370 12.4370 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 0.2582 0.2582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681 0.3688 ( 2216 PWs) bands (ev): -10.6068 -10.6068 -10.3390 -10.3390 -0.3552 -0.3552 -0.0208 -0.0208 1.1337 1.1337 1.1990 1.1990 1.4866 1.4866 1.9042 1.9042 3.3780 3.3780 3.5698 3.5698 3.7179 3.7179 4.5127 4.5127 4.5532 4.5532 9.5682 9.5682 11.2221 11.2221 12.7119 12.7119 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 0.8896 0.8896 0.2900 0.2900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681 0.6224 ( 2228 PWs) bands (ev): -10.8167 -10.8167 -10.4940 -10.4940 -0.1272 -0.1272 0.4765 0.4765 1.2533 1.2533 1.3561 1.3561 1.8600 1.8600 2.0840 2.0840 3.3854 3.3854 3.5325 3.5325 3.7753 3.7753 4.3498 4.3498 4.5725 4.5725 9.7763 9.7763 11.8612 11.8612 12.5493 12.5493 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 0.0900 0.0900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681 0.8760 ( 2224 PWs) bands (ev): -10.9420 -10.9420 -10.6143 -10.6143 -0.0504 -0.0504 0.8044 0.8044 1.3055 1.3055 1.7045 1.7045 2.0277 2.0277 2.2847 2.2847 3.3366 3.3366 3.4583 3.4583 3.7185 3.7185 4.4568 4.4568 4.6805 4.6805 9.6035 9.6035 11.0642 11.0642 13.2282 13.2284 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681-0.8992 ( 2226 PWs) bands (ev): -10.9230 -10.9230 -10.6356 -10.6356 0.0227 0.0227 0.7468 0.7468 1.2980 1.2980 1.7384 1.7384 1.9525 1.9525 2.2961 2.2961 3.3403 3.3403 3.4534 3.4534 3.7131 3.7131 4.4851 4.4851 4.6799 4.6799 9.6590 9.6590 11.0288 11.0288 13.0780 13.0780 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 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681-0.6456 ( 2226 PWs) bands (ev): -10.7677 -10.7677 -10.5478 -10.5478 -0.0064 -0.0064 0.3547 0.3547 1.2717 1.2717 1.4772 1.4772 1.7845 1.7845 2.0109 2.0109 3.3850 3.3850 3.5260 3.5260 3.7890 3.7890 4.3248 4.3248 4.5889 4.5889 9.8338 9.8338 11.9422 11.9423 12.6962 12.6962 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681-0.3920 ( 2227 PWs) bands (ev): -10.5508 -10.5508 -10.3988 -10.3988 -0.3852 -0.3852 -0.0167 -0.0167 1.1836 1.1836 1.3040 1.3040 1.4204 1.4204 1.9053 1.9053 3.3676 3.3676 3.5668 3.5668 3.7316 3.7316 4.4288 4.4288 4.5510 4.5510 9.5592 9.5592 11.4955 11.4955 12.5423 12.5424 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 0.9997 0.9997 0.3254 0.3254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4681-0.1384 ( 2234 PWs) bands (ev): -10.4029 -10.4029 -10.2709 -10.2709 -0.8185 -0.8185 -0.1779 -0.1779 1.1244 1.1244 1.1769 1.1769 1.3950 1.3950 1.6654 1.6654 3.3272 3.3272 3.5574 3.5574 3.7023 3.7023 4.5666 4.5666 4.6680 4.6680 9.0889 9.0889 10.9477 10.9477 12.3833 12.3833 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 0.1324 0.1324 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422-0.0000 ( 2253 PWs) bands (ev): -10.3224 -10.3224 -10.2393 -10.2393 -0.5626 -0.5626 0.0503 0.0503 0.3955 0.3955 0.8845 0.8845 1.3589 1.3589 1.5089 1.5089 3.4574 3.4574 3.5790 3.5790 3.7134 3.7134 4.4727 4.4727 4.5454 4.5454 9.5721 9.5721 11.7928 11.7928 11.9016 11.9016 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 0.9935 0.9935 0.4206 0.4206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422 0.2536 ( 2234 PWs) bands (ev): -10.3941 -10.3941 -10.2839 -10.2839 -0.4917 -0.4917 -0.0749 -0.0749 0.7364 0.7364 1.0007 1.0007 1.3410 1.3410 1.6513 1.6513 3.4678 3.4678 3.5611 3.5611 3.7014 3.7014 4.4533 4.4533 4.5160 4.5160 9.6641 9.6641 11.6320 11.6320 12.2084 12.2084 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 0.9984 0.9984 0.8631 0.8631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422 0.5072 ( 2227 PWs) bands (ev): -10.5567 -10.5567 -10.3931 -10.3931 -0.3736 -0.3736 0.0612 0.0612 1.0968 1.0968 1.2219 1.2219 1.4873 1.4873 1.8997 1.8997 3.3658 3.3658 3.5771 3.5771 3.7492 3.7492 4.3599 4.3599 4.5387 4.5387 9.6505 9.6505 11.9220 11.9220 12.4327 12.4327 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 0.5421 0.5421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422 0.7608 ( 2223 PWs) bands (ev): -10.7079 -10.7079 -10.5026 -10.5026 -0.1468 -0.1468 0.2619 0.2619 1.2517 1.2517 1.3252 1.3252 1.8685 1.8685 1.9589 1.9589 3.2846 3.2846 3.5771 3.5771 3.7921 3.7921 4.2703 4.2703 4.6397 4.6397 9.6898 9.6898 11.6908 11.6908 12.8980 12.8980 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422-1.0144 ( 2226 PWs) bands (ev): -10.7677 -10.7677 -10.5478 -10.5478 -0.0064 -0.0064 0.3547 0.3547 1.2717 1.2717 1.4772 1.4772 1.7845 1.7845 2.0109 2.0109 3.3850 3.3850 3.5260 3.5260 3.7889 3.7889 4.3247 4.3247 4.5890 4.5890 9.8338 9.8338 11.9423 11.9423 12.6962 12.6962 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422-0.7608 ( 2223 PWs) bands (ev): -10.7079 -10.7079 -10.5026 -10.5026 -0.1468 -0.1468 0.2619 0.2619 1.2516 1.2516 1.3252 1.3252 1.8685 1.8685 1.9589 1.9589 3.2846 3.2846 3.5771 3.5771 3.7921 3.7921 4.2703 4.2703 4.6397 4.6397 9.6898 9.6898 11.6908 11.6908 12.8980 12.8980 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422-0.5072 ( 2227 PWs) bands (ev): -10.5567 -10.5567 -10.3931 -10.3931 -0.3736 -0.3736 0.0612 0.0612 1.0968 1.0968 1.2219 1.2219 1.4873 1.4873 1.8997 1.8997 3.3658 3.3658 3.5771 3.5771 3.7492 3.7492 4.3599 4.3599 4.5388 4.5388 9.6505 9.6505 11.9219 11.9220 12.4326 12.4327 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 0.5420 0.5420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2422-0.2536 ( 2234 PWs) bands (ev): -10.3941 -10.3941 -10.2839 -10.2839 -0.4917 -0.4917 -0.0749 -0.0749 0.7364 0.7364 1.0007 1.0007 1.3410 1.3410 1.6513 1.6513 3.4678 3.4678 3.5611 3.5611 3.7014 3.7014 4.4533 4.4533 4.5160 4.5160 9.6642 9.6642 11.6320 11.6320 12.2084 12.2084 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 0.9984 0.9984 0.8631 0.8631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163-0.1152 ( 2238 PWs) bands (ev): -10.2985 -10.2985 -10.2657 -10.2657 -0.3588 -0.3588 0.0575 0.0575 0.4672 0.4672 0.7944 0.7944 1.1889 1.1889 1.3632 1.3632 3.4756 3.4756 3.5901 3.5901 3.7316 3.7316 4.3658 4.3658 4.5645 4.5645 9.8905 9.8905 11.8172 11.8172 12.7689 12.7689 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 0.1511 0.1511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163 0.1384 ( 2235 PWs) bands (ev): -10.3111 -10.3111 -10.2520 -10.2520 -0.4488 -0.4488 0.0221 0.0221 0.5172 0.5172 0.7850 0.7850 1.2704 1.2704 1.4152 1.4152 3.4692 3.4692 3.5852 3.5852 3.7244 3.7244 4.3780 4.3780 4.5920 4.5920 9.7667 9.7667 11.6049 11.6049 12.5475 12.5475 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 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163 0.3920 ( 2227 PWs) bands (ev): -10.3694 -10.3694 -10.3067 -10.3067 -0.7605 -0.7605 -0.1253 -0.1253 1.0474 1.0474 1.2178 1.2178 1.3464 1.3464 1.5994 1.5994 3.3403 3.3403 3.5597 3.5597 3.7091 3.7091 4.5177 4.5177 4.6063 4.6063 9.2721 9.2721 11.2530 11.2530 12.4617 12.4618 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 0.8477 0.8477 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163 0.6456 ( 2225 PWs) bands (ev): -10.4707 -10.4707 -10.3656 -10.3656 -0.7051 -0.7051 -0.1119 -0.1119 1.2688 1.2688 1.3168 1.3168 1.6136 1.6136 1.7440 1.7440 3.2162 3.2162 3.5677 3.5677 3.7343 3.7343 4.5087 4.5087 4.6633 4.6633 9.1069 9.1069 10.9924 10.9924 12.5527 12.5527 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 0.9150 0.9150 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163-1.1296 ( 2227 PWs) bands (ev): -10.5508 -10.5508 -10.3988 -10.3988 -0.3852 -0.3852 -0.0167 -0.0167 1.1837 1.1837 1.3040 1.3040 1.4204 1.4204 1.9053 1.9053 3.3677 3.3677 3.5668 3.5668 3.7315 3.7315 4.4288 4.4288 4.5510 4.5510 9.5592 9.5592 11.4955 11.4955 12.5423 12.5424 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 0.9997 0.9997 0.3248 0.3248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163-0.8760 ( 2227 PWs) bands (ev): -10.5567 -10.5567 -10.3931 -10.3931 -0.3736 -0.3736 0.0612 0.0612 1.0968 1.0968 1.2219 1.2219 1.4873 1.4873 1.8997 1.8997 3.3658 3.3658 3.5771 3.5771 3.7492 3.7492 4.3599 4.3599 4.5388 4.5388 9.6505 9.6505 11.9220 11.9220 12.4327 12.4327 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 0.5420 0.5420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163-0.6224 ( 2238 PWs) bands (ev): -10.4812 -10.4812 -10.3564 -10.3564 -0.6270 -0.6270 -0.0003 -0.0003 1.0377 1.0377 1.2666 1.2666 1.6497 1.6497 1.7339 1.7339 3.2340 3.2340 3.5731 3.5731 3.7544 3.7544 4.4072 4.4072 4.6136 4.6136 9.3519 9.3519 11.3828 11.3828 12.7642 12.7643 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 0.9999 0.9999 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0163-0.3688 ( 2223 PWs) bands (ev): -10.3633 -10.3633 -10.3148 -10.3148 -0.6436 -0.6436 -0.0371 -0.0371 0.9009 0.9009 1.2325 1.2325 1.2809 1.2809 1.4948 1.4948 3.3623 3.3623 3.5640 3.5640 3.7195 3.7195 4.4881 4.4881 4.5279 4.5279 9.5603 9.5603 11.6626 11.6626 12.3954 12.3955 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 0.9800 0.9800 0.7238 0.7238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904-0.2305 ( 2233 PWs) bands (ev): -10.4268 -10.4268 -10.2506 -10.2506 -0.5022 -0.5022 0.0859 0.0859 0.6987 0.6987 1.0731 1.0731 1.2521 1.2521 1.4866 1.4866 3.3835 3.3835 3.5689 3.5689 3.7289 3.7289 4.3964 4.3964 4.6206 4.6206 9.7655 9.7655 11.6708 11.6708 12.6736 12.6736 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904 0.0231 ( 2238 PWs) bands (ev): -10.4541 -10.4541 -10.2227 -10.2227 -0.3270 -0.3270 0.2039 0.2039 0.5131 0.5131 0.9203 0.9203 1.1637 1.1637 1.4811 1.4811 3.4758 3.4758 3.5816 3.5816 3.7357 3.7357 4.2899 4.2899 4.6820 4.6820 9.9120 9.9120 11.9058 11.9058 12.8055 12.8055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904 0.2767 ( 2245 PWs) bands (ev): -10.4440 -10.4440 -10.2291 -10.2291 -0.7116 -0.7116 -0.1087 -0.1087 1.0301 1.0301 1.1021 1.1021 1.3972 1.3972 1.5086 1.5086 3.3547 3.3547 3.5618 3.5618 3.7094 3.7094 4.4876 4.4876 4.7528 4.7528 9.2822 9.2822 10.9940 10.9940 12.6818 12.6818 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 0.9807 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904 0.5303 ( 2245 PWs) bands (ev): -10.4170 -10.4170 -10.2537 -10.2537 -0.9660 -0.9660 -0.2510 -0.2510 1.2611 1.2611 1.3567 1.3567 1.5133 1.5133 1.6024 1.6024 3.1945 3.1945 3.5486 3.5486 3.7063 3.7063 4.6837 4.6837 4.7577 4.7577 8.7861 8.7861 10.5020 10.5020 12.3675 12.3675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904-1.2449 ( 2234 PWs) bands (ev): -10.4029 -10.4029 -10.2709 -10.2709 -0.8185 -0.8185 -0.1779 -0.1779 1.1244 1.1244 1.1769 1.1769 1.3950 1.3950 1.6654 1.6654 3.3272 3.3272 3.5574 3.5574 3.7023 3.7023 4.5666 4.5666 4.6680 4.6680 9.0889 9.0889 10.9477 10.9477 12.3833 12.3833 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 0.1322 0.1322 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904-0.9913 ( 2234 PWs) bands (ev): -10.3941 -10.3941 -10.2839 -10.2839 -0.4917 -0.4917 -0.0749 -0.0749 0.7364 0.7364 1.0007 1.0007 1.3410 1.3410 1.6513 1.6513 3.4678 3.4678 3.5611 3.5611 3.7014 3.7014 4.4533 4.4533 4.5159 4.5159 9.6641 9.6641 11.6320 11.6320 12.2084 12.2084 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 0.9984 0.9984 0.8635 0.8635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904-0.7377 ( 2223 PWs) bands (ev): -10.3633 -10.3633 -10.3148 -10.3148 -0.6436 -0.6436 -0.0371 -0.0371 0.9009 0.9009 1.2325 1.2325 1.2810 1.2810 1.4948 1.4948 3.3623 3.3623 3.5640 3.5640 3.7195 3.7195 4.4880 4.4880 4.5280 4.5280 9.5603 9.5603 11.6626 11.6626 12.3954 12.3954 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 0.9801 0.9801 0.7234 0.7234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7904-0.4841 ( 2229 PWs) bands (ev): -10.3723 -10.3723 -10.3046 -10.3046 -0.7329 -0.7329 -0.0433 -0.0433 0.9277 0.9277 1.1629 1.1629 1.2995 1.2995 1.7341 1.7341 3.2438 3.2438 3.5467 3.5467 3.7137 3.7137 4.5501 4.5501 4.5847 4.5847 9.4118 9.4118 11.1579 11.1579 12.5771 12.5771 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 0.3399 0.3399 0.0388 0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527 0.4610 ( 2232 PWs) bands (ev): -10.3412 -10.3412 -10.3370 -10.3370 -0.6708 -0.6708 0.0096 0.0096 0.8274 0.8274 1.1478 1.1478 1.2429 1.2429 1.7599 1.7599 3.2517 3.2517 3.5462 3.5462 3.7150 3.7150 4.5155 4.5155 4.5601 4.5601 9.5762 9.5762 11.2066 11.2066 12.5846 12.5846 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 0.8677 0.8677 0.1976 0.1976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527 0.7146 ( 2227 PWs) bands (ev): -10.3976 -10.3976 -10.2810 -10.2810 -0.5265 -0.5265 0.0545 0.0545 0.7438 0.7438 1.1435 1.1435 1.2447 1.2447 1.4752 1.4752 3.3790 3.3790 3.5679 3.5679 3.7281 3.7281 4.4343 4.4343 4.5371 4.5371 9.7781 9.7781 11.8160 11.8160 12.5377 12.5377 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 0.9996 0.9996 0.5721 0.5721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527 0.9682 ( 2236 PWs) bands (ev): -10.4293 -10.4293 -10.2481 -10.2481 -0.4137 -0.4137 0.0386 0.0386 0.6152 0.6152 0.9999 0.9999 1.2914 1.2914 1.5259 1.5259 3.4721 3.4721 3.5719 3.5719 3.7160 3.7160 4.3736 4.3736 4.5968 4.5968 9.7886 9.7886 11.9663 11.9663 12.2341 12.2341 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 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527 1.2218 ( 2238 PWs) bands (ev): -10.4297 -10.4297 -10.2428 -10.2428 -0.7994 -0.7994 -0.1741 -0.1741 1.0763 1.0763 1.2009 1.2009 1.3990 1.3990 1.6164 1.6164 3.3341 3.3341 3.5582 3.5582 3.7023 3.7023 4.5554 4.5554 4.7284 4.7284 9.0974 9.0974 10.8555 10.8555 12.4370 12.4370 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 0.2577 0.2577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7527-0.5534 ( 2210 PWs) bands (ev): -10.4231 -10.4231 -10.2463 -10.2463 -1.0055 -1.0055 -0.2875 -0.2875 1.2979 1.2979 1.4339 1.4339 1.5069 1.5069 1.6108 1.6108 3.1814 3.1814 3.5492 3.5492 3.7048 3.7048 4.7068 4.7068 4.8036 4.8036 8.6744 8.6744 10.3514 10.3514 12.2825 12.2825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786 0.3457 ( 2227 PWs) bands (ev): -10.3976 -10.3976 -10.2810 -10.2810 -0.5265 -0.5265 0.0545 0.0545 0.7438 0.7438 1.1434 1.1434 1.2447 1.2447 1.4752 1.4752 3.3790 3.3790 3.5679 3.5679 3.7281 3.7281 4.4342 4.4342 4.5371 4.5371 9.7781 9.7781 11.8160 11.8160 12.5377 12.5377 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 0.9996 0.9996 0.5714 0.5714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786 0.5993 ( 2228 PWs) bands (ev): -10.5321 -10.5321 -10.3041 -10.3041 -0.4946 -0.4946 0.1132 0.1132 0.7348 0.7348 1.2128 1.2128 1.6053 1.6053 1.7814 1.7814 3.2583 3.2583 3.5784 3.5784 3.7620 3.7620 4.3996 4.3996 4.5617 4.5617 9.6136 9.6136 11.4511 11.4511 12.8016 12.8016 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 0.1792 0.1792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786 0.8529 ( 2226 PWs) bands (ev): -10.6151 -10.6151 -10.3312 -10.3312 -0.3118 -0.3118 0.1784 0.1784 0.8476 0.8476 1.1735 1.1735 1.5459 1.5459 1.8687 1.8687 3.3752 3.3752 3.5937 3.5937 3.7595 3.7595 4.3466 4.3466 4.5243 4.5243 9.7939 9.7939 12.1572 12.1572 12.5556 12.5556 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 0.7743 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786 1.1065 ( 2216 PWs) bands (ev): -10.6068 -10.6068 -10.3390 -10.3390 -0.3552 -0.3552 -0.0208 -0.0208 1.1337 1.1337 1.1990 1.1990 1.4866 1.4866 1.9042 1.9042 3.3780 3.3780 3.5698 3.5698 3.7179 3.7179 4.5127 4.5127 4.5532 4.5532 9.5682 9.5682 11.2221 11.2221 12.7119 12.7119 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 0.8893 0.8893 0.2905 0.2905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786-0.6687 ( 2235 PWs) bands (ev): -10.5180 -10.5180 -10.3153 -10.3153 -0.7066 -0.7066 -0.1805 -0.1805 1.2925 1.2925 1.3338 1.3338 1.6254 1.6254 1.7379 1.7379 3.2200 3.2200 3.5648 3.5648 3.7182 3.7182 4.6438 4.6438 4.6829 4.6829 9.0115 9.0115 10.6224 10.6224 12.4800 12.4800 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786-0.4151 ( 2234 PWs) bands (ev): -10.4029 -10.4029 -10.2709 -10.2709 -0.8185 -0.8185 -0.1779 -0.1779 1.1244 1.1244 1.1769 1.1769 1.3950 1.3950 1.6654 1.6654 3.3272 3.3272 3.5574 3.5574 3.7023 3.7023 4.5667 4.5667 4.6680 4.6680 9.0889 9.0889 10.9477 10.9477 12.3833 12.3833 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 0.1320 0.1320 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786-0.1615 ( 2241 PWs) bands (ev): -10.3195 -10.3195 -10.2426 -10.2426 -0.5307 -0.5307 0.0309 0.0309 0.4527 0.4527 0.8395 0.8395 1.3538 1.3538 1.4669 1.4669 3.4613 3.4613 3.5808 3.5808 3.7166 3.7166 4.4280 4.4280 4.5771 4.5771 9.6326 9.6326 11.6060 11.6060 12.2051 12.2051 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 0.9998 0.9998 0.0660 0.0660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9786 0.0921 ( 2234 PWs) bands (ev): -10.2865 -10.2865 -10.2781 -10.2781 -0.3188 -0.3188 0.0891 0.0891 0.4285 0.4285 0.7729 0.7729 1.2133 1.2133 1.3084 1.3084 3.4781 3.4781 3.5922 3.5922 3.7341 3.7341 4.3746 4.3746 4.5380 4.5380 9.9415 9.9415 11.9870 11.9870 12.7810 12.7810 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 0.5555 0.5555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045 0.2305 ( 2236 PWs) bands (ev): -10.4293 -10.4293 -10.2481 -10.2481 -0.4137 -0.4137 0.0386 0.0386 0.6152 0.6152 0.9999 0.9999 1.2914 1.2914 1.5259 1.5259 3.4721 3.4721 3.5719 3.5719 3.7160 3.7160 4.3736 4.3736 4.5968 4.5968 9.7886 9.7886 11.9663 11.9663 12.2341 12.2341 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 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045 0.4841 ( 2226 PWs) bands (ev): -10.6151 -10.6151 -10.3312 -10.3312 -0.3118 -0.3118 0.1784 0.1784 0.8476 0.8476 1.1734 1.1734 1.5459 1.5459 1.8687 1.8687 3.3752 3.3752 3.5937 3.5937 3.7595 3.7595 4.3466 4.3466 4.5243 4.5243 9.7939 9.7939 12.1572 12.1572 12.5556 12.5556 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 0.7739 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045 0.7377 ( 2231 PWs) bands (ev): -10.7711 -10.7711 -10.4337 -10.4337 -0.2231 -0.2231 0.4380 0.4380 1.0276 1.0276 1.3027 1.3027 1.9110 1.9110 2.0565 2.0565 3.2890 3.2890 3.5869 3.5869 3.8117 3.8117 4.2254 4.2254 4.6034 4.6034 9.7160 9.7160 11.8817 11.8817 12.9787 12.9787 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 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045 0.9913 ( 2228 PWs) bands (ev): -10.8167 -10.8167 -10.4940 -10.4940 -0.1272 -0.1272 0.4765 0.4765 1.2533 1.2533 1.3561 1.3561 1.8600 1.8600 2.0840 2.0840 3.3854 3.3854 3.5325 3.5325 3.7753 3.7753 4.3498 4.3498 4.5726 4.5726 9.7763 9.7763 11.8612 11.8612 12.5493 12.5493 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 0.0898 0.0898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045-0.7839 ( 2219 PWs) bands (ev): -10.7300 -10.7300 -10.4784 -10.4784 -0.1439 -0.1439 0.1894 0.1894 1.2946 1.2946 1.3252 1.3252 1.8894 1.8894 1.9514 1.9514 3.2929 3.2929 3.5710 3.5710 3.7525 3.7525 4.3859 4.3859 4.6467 4.6467 9.6483 9.6483 11.2678 11.2678 12.7603 12.7603 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045-0.5303 ( 2227 PWs) bands (ev): -10.5508 -10.5508 -10.3988 -10.3988 -0.3852 -0.3852 -0.0167 -0.0167 1.1836 1.1836 1.3040 1.3040 1.4204 1.4204 1.9053 1.9053 3.3677 3.3677 3.5667 3.5667 3.7315 3.7315 4.4288 4.4288 4.5510 4.5510 9.5592 9.5592 11.4955 11.4955 12.5424 12.5424 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 0.9997 0.9997 0.3251 0.3251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045-0.2767 ( 2232 PWs) bands (ev): -10.3690 -10.3690 -10.3092 -10.3092 -0.5220 -0.5220 -0.1143 -0.1143 0.8217 0.8217 0.9514 0.9514 1.3580 1.3580 1.7130 1.7130 3.4659 3.4659 3.5564 3.5564 3.6964 3.6964 4.4692 4.4692 4.5000 4.5000 9.6130 9.6130 11.4652 11.4652 12.2419 12.2419 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 0.9949 0.9949 0.9533 0.9533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2045-0.0231 ( 2241 PWs) bands (ev): -10.3195 -10.3195 -10.2426 -10.2426 -0.5307 -0.5307 0.0309 0.0309 0.4527 0.4527 0.8395 0.8395 1.3538 1.3538 1.4669 1.4669 3.4612 3.4612 3.5808 3.5808 3.7166 3.7166 4.4280 4.4280 4.5771 4.5771 9.6326 9.6326 11.6060 11.6060 12.2051 12.2051 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 0.9998 0.9998 0.0659 0.0659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304 0.1152 ( 2238 PWs) bands (ev): -10.4297 -10.4297 -10.2428 -10.2428 -0.7994 -0.7994 -0.1741 -0.1741 1.0763 1.0763 1.2009 1.2009 1.3990 1.3990 1.6164 1.6164 3.3340 3.3340 3.5582 3.5582 3.7023 3.7023 4.5554 4.5554 4.7285 4.7285 9.0974 9.0974 10.8555 10.8555 12.4370 12.4370 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 0.2582 0.2582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304 0.3688 ( 2216 PWs) bands (ev): -10.6068 -10.6068 -10.3390 -10.3390 -0.3552 -0.3552 -0.0208 -0.0208 1.1337 1.1337 1.1990 1.1990 1.4866 1.4866 1.9042 1.9042 3.3780 3.3780 3.5698 3.5698 3.7179 3.7179 4.5127 4.5127 4.5532 4.5532 9.5682 9.5682 11.2221 11.2221 12.7119 12.7119 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 0.8896 0.8896 0.2900 0.2900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304 0.6224 ( 2228 PWs) bands (ev): -10.8167 -10.8167 -10.4940 -10.4940 -0.1272 -0.1272 0.4765 0.4765 1.2533 1.2533 1.3561 1.3561 1.8600 1.8600 2.0840 2.0840 3.3854 3.3854 3.5325 3.5325 3.7753 3.7753 4.3498 4.3498 4.5725 4.5725 9.7763 9.7763 11.8612 11.8612 12.5493 12.5493 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 0.0900 0.0900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304 0.8760 ( 2224 PWs) bands (ev): -10.9420 -10.9420 -10.6143 -10.6143 -0.0504 -0.0504 0.8044 0.8044 1.3055 1.3055 1.7045 1.7045 2.0277 2.0277 2.2847 2.2847 3.3366 3.3366 3.4583 3.4583 3.7185 3.7185 4.4568 4.4568 4.6805 4.6805 9.6035 9.6035 11.0642 11.0642 13.2281 13.2283 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304-0.8992 ( 2226 PWs) bands (ev): -10.9230 -10.9230 -10.6356 -10.6356 0.0227 0.0227 0.7468 0.7468 1.2980 1.2980 1.7384 1.7384 1.9525 1.9525 2.2961 2.2961 3.3403 3.3403 3.4534 3.4534 3.7131 3.7131 4.4851 4.4851 4.6799 4.6799 9.6590 9.6590 11.0288 11.0288 13.0780 13.0781 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 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304-0.6456 ( 2226 PWs) bands (ev): -10.7677 -10.7677 -10.5478 -10.5478 -0.0064 -0.0064 0.3547 0.3547 1.2717 1.2717 1.4772 1.4772 1.7845 1.7845 2.0109 2.0109 3.3850 3.3850 3.5260 3.5260 3.7890 3.7890 4.3248 4.3248 4.5889 4.5889 9.8338 9.8338 11.9422 11.9423 12.6962 12.6962 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304-0.3920 ( 2227 PWs) bands (ev): -10.5508 -10.5508 -10.3988 -10.3988 -0.3852 -0.3852 -0.0167 -0.0167 1.1836 1.1836 1.3040 1.3040 1.4204 1.4204 1.9053 1.9053 3.3676 3.3676 3.5668 3.5668 3.7316 3.7316 4.4288 4.4288 4.5510 4.5510 9.5592 9.5592 11.4955 11.4955 12.5424 12.5424 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 0.9997 0.9997 0.3254 0.3254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4304-0.1384 ( 2234 PWs) bands (ev): -10.4029 -10.4029 -10.2709 -10.2709 -0.8185 -0.8185 -0.1779 -0.1779 1.1244 1.1244 1.1769 1.1769 1.3950 1.3950 1.6654 1.6654 3.3272 3.3272 3.5574 3.5574 3.7023 3.7023 4.5666 4.5666 4.6680 4.6680 9.0889 9.0889 10.9477 10.9477 12.3833 12.3833 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 0.1324 0.1324 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1509 0.9219 ( 2210 PWs) bands (ev): -10.4231 -10.4231 -10.2463 -10.2463 -1.0055 -1.0055 -0.2875 -0.2875 1.2979 1.2979 1.4339 1.4339 1.5069 1.5069 1.6108 1.6108 3.1814 3.1814 3.5492 3.5492 3.7048 3.7048 4.7068 4.7068 4.8036 4.8036 8.6744 8.6744 10.3514 10.3514 12.2825 12.2825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1509 1.1755 ( 2235 PWs) bands (ev): -10.5180 -10.5180 -10.3153 -10.3153 -0.7066 -0.7066 -0.1805 -0.1805 1.2925 1.2925 1.3338 1.3338 1.6254 1.6254 1.7379 1.7379 3.2199 3.2199 3.5648 3.5648 3.7182 3.7182 4.6439 4.6439 4.6829 4.6829 9.0115 9.0115 10.6224 10.6224 12.4800 12.4800 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1509 1.4291 ( 2219 PWs) bands (ev): -10.7300 -10.7300 -10.4784 -10.4784 -0.1439 -0.1439 0.1894 0.1894 1.2946 1.2946 1.3252 1.3252 1.8894 1.8894 1.9514 1.9514 3.2929 3.2929 3.5710 3.5710 3.7525 3.7525 4.3859 4.3859 4.6467 4.6467 9.6483 9.6483 11.2678 11.2678 12.7603 12.7603 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1509 1.6827 ( 2226 PWs) bands (ev): -10.9230 -10.9230 -10.6356 -10.6356 0.0227 0.0227 0.7468 0.7468 1.2980 1.2980 1.7384 1.7384 1.9525 1.9525 2.2961 2.2961 3.3402 3.3402 3.4534 3.4534 3.7131 3.7131 4.4851 4.4851 4.6799 4.6799 9.6590 9.6590 11.0288 11.0288 13.0780 13.0780 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 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1509-0.0924 ( 2232 PWs) bands (ev): -10.9982 -10.9982 -10.6990 -10.6990 0.0253 0.0253 1.2530 1.2530 1.2839 1.2839 1.3065 1.3065 2.4743 2.4743 2.5669 2.5669 3.2968 3.2968 3.3167 3.3167 3.5702 3.5702 4.7158 4.7158 4.7258 4.7258 9.4383 9.4383 10.4039 10.4039 13.6955 13.6966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5410 ev ! total energy = -169.83848940 Ry Harris-Foulkes estimate = -169.83848940 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.77734074 Ry hartree contribution = 47.23814141 Ry xc contribution = -63.22902206 Ry ewald contribution = -97.06958866 Ry smearing contrib. (-TS) = -0.00067935 Ry convergence has been achieved in 11 iterations Writing output data file NiCl2.save init_run : 6.26s CPU 6.45s WALL ( 1 calls) electrons : 223.35s CPU 233.24s WALL ( 1 calls) Called by init_run: wfcinit : 6.03s CPU 6.15s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 185.15s CPU 194.30s WALL ( 11 calls) sum_band : 37.56s CPU 37.92s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.56s CPU 0.56s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.38s WALL ( 5980 calls) cegterg : 179.93s CPU 182.12s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 8.45s CPU 8.58s WALL ( 2860 calls) addusdens : 0.26s CPU 0.26s WALL ( 11 calls) Called by *egterg: h_psi : 144.96s CPU 147.11s WALL ( 11005 calls) s_psi : 3.62s CPU 3.48s WALL ( 11005 calls) g_psi : 0.10s CPU 0.11s WALL ( 7885 calls) cdiaghg : 29.37s CPU 29.88s WALL ( 10745 calls) cegterg:over : 2.36s CPU 2.26s WALL ( 7885 calls) cegterg:upda : 1.68s CPU 1.64s WALL ( 7885 calls) cegterg:last : 0.86s CPU 0.80s WALL ( 2860 calls) cdiaghg:chol : 1.64s CPU 1.63s WALL ( 10745 calls) cdiaghg:inve : 0.50s CPU 0.48s WALL ( 10745 calls) cdiaghg:para : 1.96s CPU 1.92s WALL ( 21490 calls) Called by h_psi: h_psi:vloc : 136.86s CPU 138.73s WALL ( 11005 calls) h_psi:vnl : 7.98s CPU 8.28s WALL ( 11005 calls) add_vuspsi : 4.32s CPU 4.53s WALL ( 11005 calls) General routines calbec : 4.87s CPU 4.96s WALL ( 13865 calls) fft : 0.10s CPU 0.10s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 154.06s CPU 156.07s WALL ( 1161900 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 39.10s CPU 39.89s WALL ( 1162348 calls) PWSCF : 3m56.93s CPU 4m24.88s WALL This run was terminated on: 17: 2:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=