Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 31 9 1319 549 98 Max 56 32 10 1323 569 102 Sum 1997 1127 357 47549 20109 3625 bravais-lattice index = 14 lattice parameter (alat) = 11.1849 a.u. unit-cell volume = 476.5537 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 11.184932 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.787786 celldm(5)= 0.787786 celldm(6)= 0.787786 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.787786 0.615950 0.000000 ) a(3) = ( 0.787786 0.271417 0.552925 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.278977 -0.796941 ) b(2) = ( 0.000000 1.623509 -0.796941 ) b(3) = ( 0.000000 0.000000 1.808562 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 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 0.2260703), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4521405), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.6782108), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.9042810), wk = 0.0019531 k( 6) = ( 0.0000000 0.2029387 -0.0996176), wk = 0.0039062 k( 7) = ( 0.0000000 0.2029387 0.1264527), wk = 0.0039062 k( 8) = ( 0.0000000 0.2029387 0.3525229), wk = 0.0039062 k( 9) = ( 0.0000000 0.2029387 0.5785932), wk = 0.0039062 k( 10) = ( 0.0000000 0.2029387 -1.0038986), wk = 0.0039062 k( 11) = ( 0.0000000 0.2029387 -0.7778284), wk = 0.0039062 k( 12) = ( 0.0000000 0.2029387 -0.5517581), wk = 0.0039062 k( 13) = ( 0.0000000 0.2029387 -0.3256878), wk = 0.0039062 k( 14) = ( 0.0000000 0.4058773 -0.1992352), wk = 0.0039062 k( 15) = ( 0.0000000 0.4058773 0.0268351), wk = 0.0039062 k( 16) = ( 0.0000000 0.4058773 0.2529054), wk = 0.0039062 k( 17) = ( 0.0000000 0.4058773 0.4789756), wk = 0.0039062 k( 18) = ( 0.0000000 0.4058773 -1.1035162), wk = 0.0039062 k( 19) = ( 0.0000000 0.4058773 -0.8774460), wk = 0.0039062 k( 20) = ( 0.0000000 0.4058773 -0.6513757), wk = 0.0039062 k( 21) = ( 0.0000000 0.4058773 -0.4253054), wk = 0.0039062 k( 22) = ( 0.0000000 0.6088160 -0.2988528), wk = 0.0039062 k( 23) = ( 0.0000000 0.6088160 -0.0727825), wk = 0.0039062 k( 24) = ( 0.0000000 0.6088160 0.1532878), wk = 0.0039062 k( 25) = ( 0.0000000 0.6088160 0.3793580), wk = 0.0039062 k( 26) = ( 0.0000000 0.6088160 -1.2031338), wk = 0.0039062 k( 27) = ( 0.0000000 0.6088160 -0.9770635), wk = 0.0039062 k( 28) = ( 0.0000000 0.6088160 -0.7509933), wk = 0.0039062 k( 29) = ( 0.0000000 0.6088160 -0.5249230), wk = 0.0039062 k( 30) = ( 0.0000000 -0.8117546 0.3984703), wk = 0.0019531 k( 31) = ( 0.0000000 -0.8117546 0.6245406), wk = 0.0039062 k( 32) = ( 0.0000000 -0.8117546 0.8506109), wk = 0.0039062 k( 33) = ( 0.0000000 -0.8117546 1.0766811), wk = 0.0039062 k( 34) = ( 0.0000000 -0.8117546 -0.5058107), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1598721 -0.0996176), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1598721 0.1264527), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1598721 0.3525229), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1598721 0.5785932), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1598721 -1.0038986), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1598721 -0.7778284), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1598721 -0.5517581), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1598721 -0.3256878), wk = 0.0039062 k( 43) = ( 0.1250000 0.0430665 -0.1992352), wk = 0.0039062 k( 44) = ( 0.1250000 0.0430665 0.0268351), wk = 0.0039062 k( 45) = ( 0.1250000 0.0430665 0.2529054), wk = 0.0039062 k( 46) = ( 0.1250000 0.0430665 0.4789756), wk = 0.0039062 k( 47) = ( 0.1250000 0.0430665 -1.1035162), wk = 0.0039062 k( 48) = ( 0.1250000 0.0430665 -0.8774460), wk = 0.0039062 k( 49) = ( 0.1250000 0.0430665 -0.6513757), wk = 0.0039062 k( 50) = ( 0.1250000 0.0430665 -0.4253054), wk = 0.0039062 k( 51) = ( 0.1250000 0.2460052 -0.2988528), wk = 0.0039062 k( 52) = ( 0.1250000 0.2460052 -0.0727825), wk = 0.0039062 k( 53) = ( 0.1250000 0.2460052 0.1532878), wk = 0.0039062 k( 54) = ( 0.1250000 0.2460052 0.3793580), wk = 0.0039062 k( 55) = ( 0.1250000 0.2460052 -1.2031338), wk = 0.0039062 k( 56) = ( 0.1250000 0.2460052 -0.9770635), wk = 0.0039062 k( 57) = ( 0.1250000 0.2460052 -0.7509933), wk = 0.0039062 k( 58) = ( 0.1250000 0.2460052 -0.5249230), wk = 0.0039062 k( 59) = ( 0.1250000 0.4489438 -0.3984703), wk = 0.0039062 k( 60) = ( 0.1250000 0.4489438 -0.1724001), wk = 0.0039062 k( 61) = ( 0.1250000 0.4489438 0.0536702), wk = 0.0039062 k( 62) = ( 0.1250000 0.4489438 0.2797404), wk = 0.0039062 k( 63) = ( 0.1250000 0.4489438 -1.3027514), wk = 0.0039062 k( 64) = ( 0.1250000 0.4489438 -1.0766811), wk = 0.0039062 k( 65) = ( 0.1250000 0.4489438 -0.8506109), wk = 0.0039062 k( 66) = ( 0.1250000 0.4489438 -0.6245406), wk = 0.0039062 k( 67) = ( 0.1250000 -0.9716268 0.2988528), wk = 0.0039062 k( 68) = ( 0.1250000 -0.9716268 0.5249230), wk = 0.0039062 k( 69) = ( 0.1250000 -0.9716268 0.7509933), wk = 0.0039062 k( 70) = ( 0.1250000 -0.9716268 0.9770635), wk = 0.0039062 k( 71) = ( 0.1250000 -0.9716268 -0.6054283), wk = 0.0039062 k( 72) = ( 0.1250000 -0.9716268 -0.3793580), wk = 0.0039062 k( 73) = ( 0.1250000 -0.9716268 -0.1532878), wk = 0.0039062 k( 74) = ( 0.1250000 -0.9716268 0.0727825), wk = 0.0039062 k( 75) = ( 0.1250000 -0.7686881 0.1992352), wk = 0.0039062 k( 76) = ( 0.1250000 -0.7686881 0.4253054), wk = 0.0039062 k( 77) = ( 0.1250000 -0.7686881 0.6513757), wk = 0.0039062 k( 78) = ( 0.1250000 -0.7686881 0.8774460), wk = 0.0039062 k( 79) = ( 0.1250000 -0.7686881 -0.7050459), wk = 0.0039062 k( 80) = ( 0.1250000 -0.7686881 -0.4789756), wk = 0.0039062 k( 81) = ( 0.1250000 -0.7686881 -0.2529054), wk = 0.0039062 k( 82) = ( 0.1250000 -0.7686881 -0.0268351), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5657495 0.0996176), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5657495 0.3256878), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5657495 0.5517581), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5657495 0.7778284), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5657495 -0.8046635), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5657495 -0.5785932), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5657495 -0.3525229), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5657495 -0.1264527), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3628108 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3628108 0.2260703), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3628108 0.4521405), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3628108 0.6782108), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3628108 -0.9042810), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3628108 -0.6782108), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3628108 -0.4521405), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3628108 -0.2260703), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3197443 -0.1992352), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3197443 0.0268351), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3197443 0.2529054), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3197443 0.4789756), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3197443 -1.1035162), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3197443 -0.8774460), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3197443 -0.6513757), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3197443 -0.4253054), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1168056 -0.2988528), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1168056 -0.0727825), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1168056 0.1532878), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1168056 0.3793580), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1168056 -1.2031338), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1168056 -0.9770635), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1168056 -0.7509933), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1168056 -0.5249230), wk = 0.0039062 k( 115) = ( 0.2500000 0.0861330 -0.3984703), wk = 0.0039062 k( 116) = ( 0.2500000 0.0861330 -0.1724001), wk = 0.0039062 k( 117) = ( 0.2500000 0.0861330 0.0536702), wk = 0.0039062 k( 118) = ( 0.2500000 0.0861330 0.2797404), wk = 0.0039062 k( 119) = ( 0.2500000 0.0861330 -1.3027514), wk = 0.0039062 k( 120) = ( 0.2500000 0.0861330 -1.0766811), wk = 0.0039062 k( 121) = ( 0.2500000 0.0861330 -0.8506109), wk = 0.0039062 k( 122) = ( 0.2500000 0.0861330 -0.6245406), wk = 0.0039062 k( 123) = ( 0.2500000 0.2890717 -0.4980879), wk = 0.0039062 k( 124) = ( 0.2500000 0.2890717 -0.2720177), wk = 0.0039062 k( 125) = ( 0.2500000 0.2890717 -0.0459474), wk = 0.0039062 k( 126) = ( 0.2500000 0.2890717 0.1801229), wk = 0.0039062 k( 127) = ( 0.2500000 0.2890717 -1.4023690), wk = 0.0039062 k( 128) = ( 0.2500000 0.2890717 -1.1762987), wk = 0.0039062 k( 129) = ( 0.2500000 0.2890717 -0.9502284), wk = 0.0039062 k( 130) = ( 0.2500000 0.2890717 -0.7241582), wk = 0.0039062 k( 131) = ( 0.2500000 -1.1314989 0.1992352), wk = 0.0039062 k( 132) = ( 0.2500000 -1.1314989 0.4253054), wk = 0.0039062 k( 133) = ( 0.2500000 -1.1314989 0.6513757), wk = 0.0039062 k( 134) = ( 0.2500000 -1.1314989 0.8774460), wk = 0.0039062 k( 135) = ( 0.2500000 -1.1314989 -0.7050459), wk = 0.0039062 k( 136) = ( 0.2500000 -1.1314989 -0.4789756), wk = 0.0039062 k( 137) = ( 0.2500000 -1.1314989 -0.2529054), wk = 0.0039062 k( 138) = ( 0.2500000 -1.1314989 -0.0268351), wk = 0.0039062 k( 139) = ( 0.2500000 -0.9285602 0.0996176), wk = 0.0039062 k( 140) = ( 0.2500000 -0.9285602 0.3256878), wk = 0.0039062 k( 141) = ( 0.2500000 -0.9285602 0.5517581), wk = 0.0039062 k( 142) = ( 0.2500000 -0.9285602 0.7778284), wk = 0.0039062 k( 143) = ( 0.2500000 -0.9285602 -0.8046635), wk = 0.0039062 k( 144) = ( 0.2500000 -0.9285602 -0.5785932), wk = 0.0039062 k( 145) = ( 0.2500000 -0.9285602 -0.3525229), wk = 0.0039062 k( 146) = ( 0.2500000 -0.9285602 -0.1264527), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7256216 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7256216 0.2260703), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7256216 0.4521405), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7256216 0.6782108), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7256216 -0.9042810), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7256216 -0.6782108), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7256216 -0.4521405), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7256216 -0.2260703), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5226829 -0.0996176), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5226829 0.1264527), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5226829 0.3525229), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5226829 0.5785932), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5226829 -1.0038986), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5226829 -0.7778284), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5226829 -0.5517581), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5226829 -0.3256878), wk = 0.0039062 k( 163) = ( 0.3750000 -0.4796164 -0.2988528), wk = 0.0039062 k( 164) = ( 0.3750000 -0.4796164 -0.0727825), wk = 0.0039062 k( 165) = ( 0.3750000 -0.4796164 0.1532878), wk = 0.0039062 k( 166) = ( 0.3750000 -0.4796164 0.3793580), wk = 0.0039062 k( 167) = ( 0.3750000 -0.4796164 -1.2031338), wk = 0.0039062 k( 168) = ( 0.3750000 -0.4796164 -0.9770635), wk = 0.0039062 k( 169) = ( 0.3750000 -0.4796164 -0.7509933), wk = 0.0039062 k( 170) = ( 0.3750000 -0.4796164 -0.5249230), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2766777 -0.3984703), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2766777 -0.1724001), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2766777 0.0536702), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2766777 0.2797404), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2766777 -1.3027514), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2766777 -1.0766811), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2766777 -0.8506109), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2766777 -0.6245406), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0737391 -0.4980879), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0737391 -0.2720177), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0737391 -0.0459474), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0737391 0.1801229), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0737391 -1.4023690), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0737391 -1.1762987), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0737391 -0.9502284), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0737391 -0.7241582), wk = 0.0039062 k( 187) = ( 0.3750000 0.1291996 -0.5977055), wk = 0.0039062 k( 188) = ( 0.3750000 0.1291996 -0.3716353), wk = 0.0039062 k( 189) = ( 0.3750000 0.1291996 -0.1455650), wk = 0.0039062 k( 190) = ( 0.3750000 0.1291996 0.0805053), wk = 0.0039062 k( 191) = ( 0.3750000 0.1291996 -1.5019866), wk = 0.0039062 k( 192) = ( 0.3750000 0.1291996 -1.2759163), wk = 0.0039062 k( 193) = ( 0.3750000 0.1291996 -1.0498460), wk = 0.0039062 k( 194) = ( 0.3750000 0.1291996 -0.8237758), wk = 0.0039062 k( 195) = ( 0.3750000 -1.2913710 0.0996176), wk = 0.0039062 k( 196) = ( 0.3750000 -1.2913710 0.3256878), wk = 0.0039062 k( 197) = ( 0.3750000 -1.2913710 0.5517581), wk = 0.0039062 k( 198) = ( 0.3750000 -1.2913710 0.7778284), wk = 0.0039062 k( 199) = ( 0.3750000 -1.2913710 -0.8046635), wk = 0.0039062 k( 200) = ( 0.3750000 -1.2913710 -0.5785932), wk = 0.0039062 k( 201) = ( 0.3750000 -1.2913710 -0.3525229), wk = 0.0039062 k( 202) = ( 0.3750000 -1.2913710 -0.1264527), wk = 0.0039062 k( 203) = ( 0.3750000 -1.0884324 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.0884324 0.2260703), wk = 0.0039062 k( 205) = ( 0.3750000 -1.0884324 0.4521405), wk = 0.0039062 k( 206) = ( 0.3750000 -1.0884324 0.6782108), wk = 0.0039062 k( 207) = ( 0.3750000 -1.0884324 -0.9042810), wk = 0.0039062 k( 208) = ( 0.3750000 -1.0884324 -0.6782108), wk = 0.0039062 k( 209) = ( 0.3750000 -1.0884324 -0.4521405), wk = 0.0039062 k( 210) = ( 0.3750000 -1.0884324 -0.2260703), wk = 0.0039062 k( 211) = ( 0.3750000 -0.8854937 -0.0996176), wk = 0.0039062 k( 212) = ( 0.3750000 -0.8854937 0.1264527), wk = 0.0039062 k( 213) = ( 0.3750000 -0.8854937 0.3525229), wk = 0.0039062 k( 214) = ( 0.3750000 -0.8854937 0.5785932), wk = 0.0039062 k( 215) = ( 0.3750000 -0.8854937 -1.0038986), wk = 0.0039062 k( 216) = ( 0.3750000 -0.8854937 -0.7778284), wk = 0.0039062 k( 217) = ( 0.3750000 -0.8854937 -0.5517581), wk = 0.0039062 k( 218) = ( 0.3750000 -0.8854937 -0.3256878), wk = 0.0039062 k( 219) = ( 0.3750000 -0.6825551 -0.1992352), wk = 0.0039062 k( 220) = ( 0.3750000 -0.6825551 0.0268351), wk = 0.0039062 k( 221) = ( 0.3750000 -0.6825551 0.2529054), wk = 0.0039062 k( 222) = ( 0.3750000 -0.6825551 0.4789756), wk = 0.0039062 k( 223) = ( 0.3750000 -0.6825551 -1.1035162), wk = 0.0039062 k( 224) = ( 0.3750000 -0.6825551 -0.8774460), wk = 0.0039062 k( 225) = ( 0.3750000 -0.6825551 -0.6513757), wk = 0.0039062 k( 226) = ( 0.3750000 -0.6825551 -0.4253054), wk = 0.0039062 k( 227) = ( -0.5000000 0.6394885 0.3984703), wk = 0.0019531 k( 228) = ( -0.5000000 0.6394885 0.6245406), wk = 0.0039062 k( 229) = ( -0.5000000 0.6394885 0.8506109), wk = 0.0039062 k( 230) = ( -0.5000000 0.6394885 1.0766811), wk = 0.0039062 k( 231) = ( -0.5000000 0.6394885 -0.5058107), wk = 0.0019531 k( 232) = ( -0.5000000 0.8424272 0.2988528), wk = 0.0039062 k( 233) = ( -0.5000000 0.8424272 0.5249230), wk = 0.0039062 k( 234) = ( -0.5000000 0.8424272 0.7509933), wk = 0.0039062 k( 235) = ( -0.5000000 0.8424272 0.9770635), wk = 0.0039062 k( 236) = ( -0.5000000 0.8424272 -0.6054283), wk = 0.0039062 k( 237) = ( -0.5000000 0.8424272 -0.3793580), wk = 0.0039062 k( 238) = ( -0.5000000 0.8424272 -0.1532878), wk = 0.0039062 k( 239) = ( -0.5000000 0.8424272 0.0727825), wk = 0.0039062 k( 240) = ( -0.5000000 1.0453659 0.1992352), wk = 0.0039062 k( 241) = ( -0.5000000 1.0453659 0.4253054), wk = 0.0039062 k( 242) = ( -0.5000000 1.0453659 0.6513757), wk = 0.0039062 k( 243) = ( -0.5000000 1.0453659 0.8774460), wk = 0.0039062 k( 244) = ( -0.5000000 1.0453659 -0.7050459), wk = 0.0039062 k( 245) = ( -0.5000000 1.0453659 -0.4789756), wk = 0.0039062 k( 246) = ( -0.5000000 1.0453659 -0.2529054), wk = 0.0039062 k( 247) = ( -0.5000000 1.0453659 -0.0268351), wk = 0.0039062 k( 248) = ( -0.5000000 1.2483045 0.0996176), wk = 0.0039062 k( 249) = ( -0.5000000 1.2483045 0.3256878), wk = 0.0039062 k( 250) = ( -0.5000000 1.2483045 0.5517581), wk = 0.0039062 k( 251) = ( -0.5000000 1.2483045 0.7778284), wk = 0.0039062 k( 252) = ( -0.5000000 1.2483045 -0.8046635), wk = 0.0039062 k( 253) = ( -0.5000000 1.2483045 -0.5785932), wk = 0.0039062 k( 254) = ( -0.5000000 1.2483045 -0.3525229), wk = 0.0039062 k( 255) = ( -0.5000000 1.2483045 -0.1264527), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1722661 0.7969407), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1722661 1.0230109), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1722661 1.2490812), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1722661 1.4751515), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1722661 -0.1073404), 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) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 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 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 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: 47549 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 20109 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 162, 34) NL pseudopotentials 0.12 Mb ( 81, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1320) G-vector shells 0.01 Mb ( 1072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 162, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.10 Mb ( 96, 2, 34) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.99969, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 45.7 secs total energy = -176.26635270 Ry Harris-Foulkes estimate = -176.65368511 Ry estimated scf accuracy < 0.52020902 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 3.0 total cpu time spent up to now is 78.6 secs total energy = -176.28362957 Ry Harris-Foulkes estimate = -176.74369937 Ry estimated scf accuracy < 1.04796267 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 2.1 total cpu time spent up to now is 109.0 secs total energy = -176.48702627 Ry Harris-Foulkes estimate = -176.52104422 Ry estimated scf accuracy < 0.07781096 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 136.2 secs total energy = -176.50127578 Ry Harris-Foulkes estimate = -176.50829731 Ry estimated scf accuracy < 0.01490997 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 2.1 total cpu time spent up to now is 163.3 secs total energy = -176.50307741 Ry Harris-Foulkes estimate = -176.50720991 Ry estimated scf accuracy < 0.01205714 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 2.0 total cpu time spent up to now is 189.2 secs total energy = -176.50521129 Ry Harris-Foulkes estimate = -176.50535703 Ry estimated scf accuracy < 0.00047543 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.2 total cpu time spent up to now is 215.5 secs total energy = -176.50529407 Ry Harris-Foulkes estimate = -176.50529484 Ry estimated scf accuracy < 0.00000303 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.9 total cpu time spent up to now is 248.3 secs total energy = -176.50529556 Ry Harris-Foulkes estimate = -176.50529554 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.1 total cpu time spent up to now is 275.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2507 PWs) bands (ev): -14.9440 -14.9440 -11.2495 -11.2495 -5.0447 -5.0447 -2.3769 -2.3769 -1.1228 -1.1228 -1.1074 -1.1074 0.5444 0.5444 0.5869 0.5869 2.2814 2.2814 2.3847 2.3847 3.1484 3.1484 3.6992 3.6992 3.7906 3.7906 6.4972 6.4972 7.2261 7.2261 8.8325 8.8325 8.8408 8.8408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2261 ( 2501 PWs) bands (ev): -14.9303 -14.9302 -11.2133 -11.2122 -4.9682 -4.9645 -2.3928 -2.3901 -1.2871 -1.2860 -1.1393 -1.1377 0.4328 0.4462 0.5828 0.5888 2.2133 2.2616 2.3669 2.3707 3.1012 3.1257 3.4603 3.5036 3.6259 3.6407 6.8774 6.8858 7.5303 7.5330 8.4319 8.4405 8.7854 8.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.4521 ( 2501 PWs) bands (ev): -14.8970 -14.8970 -11.1215 -11.1199 -4.7607 -4.7544 -2.4578 -2.4523 -1.6788 -1.6782 -1.1976 -1.1955 0.1492 0.1656 0.6293 0.6382 2.0738 2.1842 2.3375 2.3847 2.9947 3.0178 3.0837 3.1748 3.3058 3.3419 7.1547 7.1682 7.8928 7.8949 8.3075 8.3080 8.6850 8.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.6782 ( 2505 PWs) bands (ev): -14.8637 -14.8637 -11.0242 -11.0229 -4.5076 -4.5017 -2.6223 -2.6161 -2.0019 -2.0013 -1.2552 -1.2539 -0.1039 -0.0935 0.6892 0.6965 2.0360 2.1590 2.3394 2.4139 2.6355 2.6968 2.9776 2.9856 3.0777 3.0866 6.8217 6.8323 8.0110 8.0116 8.5428 8.5447 8.6011 8.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9043 ( 2504 PWs) bands (ev): -14.8499 -14.8499 -10.9817 -10.9817 -4.3761 -4.3761 -2.7483 -2.7483 -2.0954 -2.0954 -1.2785 -1.2785 -0.1960 -0.1960 0.7206 0.7206 2.1789 2.1789 2.3308 2.3308 2.4890 2.4890 2.8563 2.8563 3.0573 3.0573 6.6519 6.6519 8.0748 8.0748 8.5617 8.5617 8.5746 8.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029-0.0996 ( 2501 PWs) bands (ev): -14.9303 -14.9302 -11.2133 -11.2122 -4.9682 -4.9645 -2.3928 -2.3901 -1.2871 -1.2860 -1.1393 -1.1377 0.4328 0.4462 0.5828 0.5888 2.2133 2.2616 2.3669 2.3707 3.1012 3.1257 3.4603 3.5036 3.6259 3.6407 6.8774 6.8858 7.5303 7.5330 8.4319 8.4405 8.7854 8.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029 0.1265 ( 2496 PWs) bands (ev): -14.9289 -14.9288 -11.2194 -11.2183 -4.9384 -4.9347 -2.4242 -2.4215 -1.2795 -1.2783 -1.1418 -1.1406 0.4270 0.4301 0.5734 0.5906 2.2328 2.2481 2.3389 2.3731 3.0788 3.1006 3.4216 3.4400 3.7291 3.7640 6.9102 6.9173 7.5382 7.5397 8.5195 8.5203 8.6208 8.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029 0.3525 ( 2498 PWs) bands (ev): -14.9044 -14.9044 -11.1594 -11.1578 -4.7692 -4.7634 -2.4926 -2.4881 -1.5363 -1.5346 -1.2040 -1.2009 0.2272 0.2416 0.5780 0.5987 2.1275 2.2095 2.3211 2.3623 2.9776 3.0020 3.1478 3.2046 3.5070 3.5860 7.2648 7.2764 7.9077 7.9097 8.2086 8.2124 8.6359 8.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029 0.5786 ( 2499 PWs) bands (ev): -14.8713 -14.8712 -11.0639 -11.0623 -4.5224 -4.5162 -2.6173 -2.6121 -1.8591 -1.8582 -1.3052 -1.3021 0.0021 0.0143 0.5814 0.5964 2.0473 2.1606 2.3265 2.3847 2.7016 2.8052 2.9448 3.0274 3.1747 3.2785 7.0011 7.0100 7.9659 7.9712 8.4573 8.4643 9.0522 9.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029-1.0039 ( 2508 PWs) bands (ev): -14.8487 -14.8486 -10.9887 -10.9875 -4.3383 -4.3351 -2.7424 -2.7397 -2.0489 -2.0471 -1.3781 -1.3762 -0.1330 -0.1279 0.5824 0.5927 2.0825 2.2012 2.2933 2.3654 2.4815 2.5529 2.7563 2.8784 3.0490 3.1462 6.7028 6.7059 8.0727 8.0751 8.5268 8.5302 9.0635 9.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029-0.7778 ( 2509 PWs) bands (ev): -14.8501 -14.8500 -10.9826 -10.9812 -4.3933 -4.3868 -2.6705 -2.6620 -2.0626 -2.0610 -1.3796 -1.3782 -0.1395 -0.1263 0.5884 0.5984 2.0705 2.2271 2.2711 2.3568 2.4650 2.5068 2.7758 2.9203 3.0332 3.1312 6.7351 6.7496 8.0790 8.0832 8.4996 8.5040 9.0413 9.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029-0.5518 ( 2505 PWs) bands (ev): -14.8746 -14.8744 -11.0491 -11.0473 -4.6238 -4.6157 -2.4855 -2.4764 -1.8797 -1.8791 -1.3089 -1.3071 0.0011 0.0188 0.5975 0.6118 2.0612 2.1900 2.2824 2.3834 2.6295 2.7673 2.9802 3.0639 3.1465 3.2272 7.0227 7.0407 8.0669 8.0700 8.3796 8.3855 9.0004 9.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2029-0.3257 ( 2500 PWs) bands (ev): -14.9078 -14.9077 -11.1446 -11.1429 -4.8498 -4.8436 -2.4009 -2.3955 -1.5462 -1.5456 -1.2056 -1.2041 0.2409 0.2554 0.5956 0.6119 2.1456 2.2281 2.3185 2.3631 2.9735 3.0224 3.1619 3.2249 3.3971 3.4884 7.1256 7.1386 8.0219 8.0260 8.4094 8.4199 8.5027 8.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059-0.1992 ( 2501 PWs) bands (ev): -14.8970 -14.8970 -11.1215 -11.1199 -4.7607 -4.7544 -2.4578 -2.4523 -1.6788 -1.6782 -1.1976 -1.1955 0.1492 0.1656 0.6293 0.6382 2.0738 2.1842 2.3375 2.3847 2.9947 3.0178 3.0837 3.1748 3.3058 3.3419 7.1547 7.1682 7.8928 7.8949 8.3075 8.3080 8.6850 8.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059 0.0268 ( 2498 PWs) bands (ev): -14.9044 -14.9044 -11.1594 -11.1578 -4.7692 -4.7634 -2.4926 -2.4881 -1.5363 -1.5346 -1.2040 -1.2009 0.2272 0.2416 0.5780 0.5987 2.1275 2.2095 2.3211 2.3623 2.9776 3.0020 3.1478 3.2046 3.5070 3.5860 7.2648 7.2764 7.9077 7.9097 8.2086 8.2124 8.6359 8.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059 0.2529 ( 2506 PWs) bands (ev): -14.8925 -14.8924 -11.1418 -11.1402 -4.6449 -4.6381 -2.5789 -2.5729 -1.6407 -1.6382 -1.2049 -1.2035 0.0914 0.0937 0.5866 0.6151 2.1619 2.1898 2.2800 2.3302 2.8211 2.8308 3.0576 3.1171 3.6671 3.7237 7.4097 7.4180 7.9664 7.9696 8.0080 8.0136 8.5525 8.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059 0.4790 ( 2501 PWs) bands (ev): -14.8682 -14.8681 -11.0778 -11.0762 -4.4293 -4.4220 -2.7048 -2.6981 -1.8226 -1.8204 -1.3185 -1.3152 -0.0727 -0.0648 0.5458 0.5706 2.0989 2.1986 2.2641 2.3339 2.6273 2.6499 2.9683 3.0186 3.4327 3.5150 7.2542 7.2632 7.8256 7.8339 8.2927 8.2973 9.0113 9.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059-1.1035 ( 2515 PWs) bands (ev): -14.8458 -14.8457 -11.0034 -11.0018 -4.2322 -4.2268 -2.8054 -2.8000 -1.9272 -1.9249 -1.5329 -1.5295 -0.1062 -0.0962 0.4081 0.4274 2.0426 2.1986 2.2715 2.3226 2.4613 2.5603 2.8322 2.9221 3.1241 3.2257 6.8968 6.9004 7.8095 7.8153 8.5788 8.5806 9.9636 9.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059-0.8774 ( 2519 PWs) bands (ev): -14.8383 -14.8382 -10.9636 -10.9617 -4.2241 -4.2171 -2.7508 -2.7410 -1.9841 -1.9806 -1.6375 -1.6363 -0.0377 -0.0189 0.2922 0.3006 1.9846 2.1933 2.2239 2.3278 2.4510 2.5901 2.6783 2.8380 3.0188 3.1205 6.7536 6.7681 7.8286 7.8323 8.6503 8.6543 10.1452 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059-0.6514 ( 2506 PWs) bands (ev): -14.8502 -14.8501 -10.9832 -10.9811 -4.4078 -4.3988 -2.5892 -2.5769 -1.9986 -1.9969 -1.5126 -1.5104 -0.0490 -0.0257 0.4285 0.4339 2.0204 2.2104 2.2658 2.3245 2.4647 2.4864 2.8098 2.9691 3.0367 3.1194 6.8435 6.8643 7.9637 7.9693 8.4994 8.5058 9.9351 9.9556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059-0.4253 ( 2505 PWs) bands (ev): -14.8746 -14.8744 -11.0491 -11.0473 -4.6238 -4.6157 -2.4855 -2.4764 -1.8797 -1.8791 -1.3089 -1.3071 0.0011 0.0188 0.5975 0.6118 2.0612 2.1900 2.2824 2.3834 2.6295 2.7673 2.9802 3.0639 3.1465 3.2272 7.0227 7.0407 8.0669 8.0700 8.3796 8.3855 9.0004 9.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088-0.2989 ( 2505 PWs) bands (ev): -14.8637 -14.8637 -11.0242 -11.0229 -4.5076 -4.5017 -2.6223 -2.6161 -2.0019 -2.0013 -1.2552 -1.2539 -0.1039 -0.0935 0.6892 0.6965 2.0360 2.1590 2.3394 2.4139 2.6355 2.6968 2.9776 2.9856 3.0777 3.0866 6.8217 6.8323 8.0110 8.0116 8.5428 8.5447 8.6011 8.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088-0.0728 ( 2499 PWs) bands (ev): -14.8713 -14.8712 -11.0639 -11.0623 -4.5224 -4.5162 -2.6173 -2.6121 -1.8591 -1.8582 -1.3052 -1.3021 0.0021 0.0143 0.5814 0.5964 2.0473 2.1606 2.3265 2.3847 2.7016 2.8052 2.9448 3.0274 3.1747 3.2785 7.0011 7.0100 7.9659 7.9712 8.4573 8.4643 9.0522 9.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088 0.1533 ( 2501 PWs) bands (ev): -14.8682 -14.8681 -11.0778 -11.0762 -4.4293 -4.4220 -2.7048 -2.6981 -1.8226 -1.8204 -1.3185 -1.3152 -0.0727 -0.0648 0.5458 0.5706 2.0989 2.1986 2.2641 2.3339 2.6273 2.6499 2.9683 3.0186 3.4327 3.5150 7.2542 7.2632 7.8256 7.8339 8.2927 8.2973 9.0113 9.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088 0.3794 ( 2512 PWs) bands (ev): -14.8563 -14.8563 -11.0578 -11.0566 -4.2573 -4.2497 -2.8543 -2.8469 -1.9462 -1.9439 -1.2655 -1.2647 -0.2553 -0.2537 0.5881 0.6088 2.1313 2.1986 2.2294 2.3091 2.5345 2.5466 2.9240 2.9691 3.5765 3.6213 7.3651 7.3706 7.5404 7.5446 8.2369 8.2438 8.7057 8.7157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088-1.2031 ( 2515 PWs) bands (ev): -14.8427 -14.8427 -11.0163 -11.0151 -4.0952 -4.0901 -2.9601 -2.9547 -1.9905 -1.9889 -1.4043 -1.4013 -0.2999 -0.2953 0.5099 0.5246 2.0910 2.1809 2.2530 2.3035 2.4245 2.5327 2.8901 2.9202 3.3534 3.4178 7.1907 7.1947 7.4705 7.4759 8.6250 8.6297 8.9796 8.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088-0.9771 ( 2518 PWs) bands (ev): -14.8353 -14.8352 -10.9776 -10.9758 -4.0851 -4.0798 -2.8977 -2.8901 -1.8953 -1.8909 -1.6984 -1.6949 -0.1468 -0.1356 0.3053 0.3220 1.9976 2.1777 2.2368 2.2751 2.4668 2.5791 2.7979 2.8887 3.0797 3.1671 6.9272 6.9358 7.5792 7.5814 8.7301 8.7337 10.0900 10.1008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088-0.7510 ( 2519 PWs) bands (ev): -14.8383 -14.8382 -10.9636 -10.9617 -4.2241 -4.2171 -2.7508 -2.7410 -1.9841 -1.9806 -1.6375 -1.6363 -0.0377 -0.0189 0.2922 0.3006 1.9846 2.1933 2.2239 2.3278 2.4510 2.5901 2.6783 2.8380 3.0188 3.1205 6.7536 6.7681 7.8286 7.8323 8.6503 8.6543 10.1452 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6088-0.5249 ( 2509 PWs) bands (ev): -14.8501 -14.8500 -10.9826 -10.9812 -4.3933 -4.3868 -2.6705 -2.6620 -2.0626 -2.0610 -1.3796 -1.3782 -0.1395 -0.1263 0.5884 0.5984 2.0705 2.2271 2.2711 2.3568 2.4650 2.5068 2.7758 2.9203 3.0332 3.1312 6.7351 6.7496 8.0790 8.0832 8.4996 8.5040 9.0413 9.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8118 0.3985 ( 2504 PWs) bands (ev): -14.8499 -14.8499 -10.9817 -10.9817 -4.3761 -4.3761 -2.7483 -2.7483 -2.0954 -2.0954 -1.2785 -1.2785 -0.1960 -0.1960 0.7206 0.7206 2.1789 2.1789 2.3308 2.3308 2.4890 2.4890 2.8563 2.8563 3.0573 3.0573 6.6519 6.6519 8.0748 8.0748 8.5617 8.5617 8.5746 8.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8118 0.6245 ( 2508 PWs) bands (ev): -14.8487 -14.8486 -10.9887 -10.9875 -4.3383 -4.3351 -2.7424 -2.7397 -2.0489 -2.0471 -1.3781 -1.3762 -0.1330 -0.1279 0.5824 0.5927 2.0825 2.2012 2.2933 2.3654 2.4815 2.5529 2.7563 2.8784 3.0490 3.1462 6.7028 6.7059 8.0727 8.0751 8.5268 8.5302 9.0635 9.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8118 0.8506 ( 2515 PWs) bands (ev): -14.8458 -14.8457 -11.0034 -11.0018 -4.2322 -4.2268 -2.8054 -2.8000 -1.9272 -1.9249 -1.5329 -1.5295 -0.1062 -0.0962 0.4081 0.4274 2.0426 2.1986 2.2715 2.3226 2.4613 2.5603 2.8322 2.9221 3.1241 3.2257 6.8968 6.9004 7.8095 7.8153 8.5788 8.5806 9.9636 9.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8118 1.0767 ( 2515 PWs) bands (ev): -14.8427 -14.8427 -11.0163 -11.0151 -4.0952 -4.0901 -2.9601 -2.9547 -1.9905 -1.9889 -1.4043 -1.4013 -0.2999 -0.2953 0.5099 0.5246 2.0910 2.1809 2.2530 2.3035 2.4245 2.5327 2.8901 2.9202 3.3534 3.4178 7.1907 7.1947 7.4705 7.4759 8.6250 8.6297 8.9796 8.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8118-0.5058 ( 2536 PWs) bands (ev): -14.8414 -14.8414 -11.0207 -11.0207 -4.0193 -4.0193 -3.0519 -3.0519 -2.0527 -2.0527 -1.2899 -1.2899 -0.3988 -0.3988 0.5903 0.5903 2.1493 2.1493 2.2702 2.2702 2.4679 2.4679 2.8946 2.8946 3.5398 3.5398 7.2515 7.2515 7.3865 7.3865 8.4101 8.4101 8.7054 8.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599-0.0996 ( 2501 PWs) bands (ev): -14.9303 -14.9302 -11.2133 -11.2122 -4.9682 -4.9645 -2.3928 -2.3901 -1.2871 -1.2860 -1.1393 -1.1377 0.4328 0.4462 0.5828 0.5888 2.2133 2.2616 2.3669 2.3707 3.1012 3.1257 3.4603 3.5036 3.6259 3.6407 6.8774 6.8858 7.5303 7.5330 8.4319 8.4405 8.7854 8.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599 0.1265 ( 2496 PWs) bands (ev): -14.9289 -14.9288 -11.2194 -11.2183 -4.9384 -4.9347 -2.4242 -2.4215 -1.2795 -1.2783 -1.1418 -1.1406 0.4270 0.4301 0.5734 0.5906 2.2328 2.2481 2.3389 2.3731 3.0788 3.1006 3.4216 3.4400 3.7291 3.7640 6.9102 6.9173 7.5382 7.5397 8.5195 8.5203 8.6208 8.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599 0.3525 ( 2498 PWs) bands (ev): -14.9044 -14.9044 -11.1594 -11.1578 -4.7692 -4.7634 -2.4926 -2.4881 -1.5363 -1.5346 -1.2040 -1.2009 0.2272 0.2416 0.5780 0.5987 2.1275 2.2095 2.3211 2.3623 2.9776 3.0020 3.1478 3.2046 3.5070 3.5860 7.2648 7.2764 7.9077 7.9097 8.2086 8.2124 8.6359 8.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599 0.5786 ( 2499 PWs) bands (ev): -14.8713 -14.8712 -11.0639 -11.0623 -4.5224 -4.5162 -2.6173 -2.6121 -1.8591 -1.8582 -1.3052 -1.3021 0.0021 0.0143 0.5814 0.5964 2.0473 2.1606 2.3265 2.3847 2.7016 2.8052 2.9448 3.0274 3.1747 3.2785 7.0011 7.0100 7.9659 7.9712 8.4573 8.4643 9.0522 9.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599-1.0039 ( 2508 PWs) bands (ev): -14.8487 -14.8486 -10.9887 -10.9875 -4.3383 -4.3351 -2.7424 -2.7397 -2.0489 -2.0471 -1.3781 -1.3762 -0.1330 -0.1279 0.5824 0.5927 2.0825 2.2012 2.2933 2.3654 2.4815 2.5529 2.7563 2.8784 3.0490 3.1462 6.7028 6.7059 8.0727 8.0751 8.5268 8.5302 9.0635 9.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599-0.7778 ( 2509 PWs) bands (ev): -14.8501 -14.8500 -10.9826 -10.9812 -4.3933 -4.3868 -2.6705 -2.6620 -2.0626 -2.0610 -1.3796 -1.3782 -0.1395 -0.1263 0.5884 0.5984 2.0705 2.2271 2.2711 2.3568 2.4650 2.5068 2.7758 2.9203 3.0332 3.1312 6.7351 6.7496 8.0790 8.0832 8.4996 8.5040 9.0413 9.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599-0.5518 ( 2505 PWs) bands (ev): -14.8746 -14.8744 -11.0491 -11.0473 -4.6238 -4.6157 -2.4855 -2.4764 -1.8797 -1.8791 -1.3089 -1.3071 0.0011 0.0188 0.5975 0.6118 2.0612 2.1900 2.2824 2.3834 2.6295 2.7673 2.9802 3.0639 3.1465 3.2272 7.0227 7.0407 8.0669 8.0700 8.3796 8.3855 9.0004 9.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1599-0.3257 ( 2500 PWs) bands (ev): -14.9078 -14.9077 -11.1446 -11.1429 -4.8498 -4.8436 -2.4009 -2.3955 -1.5462 -1.5456 -1.2056 -1.2041 0.2409 0.2554 0.5956 0.6119 2.1456 2.2281 2.3185 2.3631 2.9735 3.0224 3.1619 3.2249 3.3971 3.4884 7.1256 7.1386 8.0219 8.0260 8.4094 8.4199 8.5027 8.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-0.1992 ( 2496 PWs) bands (ev): -14.9289 -14.9288 -11.2194 -11.2183 -4.9384 -4.9347 -2.4242 -2.4215 -1.2795 -1.2783 -1.1418 -1.1406 0.4270 0.4301 0.5734 0.5906 2.2328 2.2481 2.3389 2.3731 3.0788 3.1006 3.4216 3.4400 3.7291 3.7640 6.9102 6.9173 7.5382 7.5397 8.5195 8.5203 8.6208 8.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431 0.0268 ( 2507 PWs) bands (ev): -14.9397 -14.9397 -11.2680 -11.2680 -4.9562 -4.9562 -2.4695 -2.4695 -1.1188 -1.1188 -1.1063 -1.1009 0.5183 0.5456 0.5706 0.5706 2.2667 2.2667 2.3261 2.3856 3.1021 3.1021 3.7595 3.8036 3.8634 3.8634 6.5574 6.5574 7.3169 7.3169 8.6769 8.6769 8.6866 8.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431 0.2529 ( 2503 PWs) bands (ev): -14.9240 -14.9240 -11.2404 -11.2394 -4.8281 -4.8250 -2.5421 -2.5403 -1.2852 -1.2834 -1.1319 -1.1277 0.4126 0.4339 0.5590 0.5630 2.1736 2.2297 2.3375 2.3616 3.0528 3.0682 3.5886 3.6334 3.7001 3.7175 7.0646 7.0732 7.5958 7.6008 8.0759 8.0858 8.7425 8.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431 0.4790 ( 2510 PWs) bands (ev): -14.8909 -14.8909 -11.1485 -11.1472 -4.5942 -4.5896 -2.6420 -2.6398 -1.6799 -1.6797 -1.1901 -1.1861 0.1478 0.1588 0.6039 0.6064 2.0559 2.1476 2.3497 2.3669 2.9972 3.0087 3.1883 3.2780 3.3516 3.3712 7.1535 7.1579 7.8810 7.8905 8.3023 8.3065 8.6484 8.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-1.1035 ( 2509 PWs) bands (ev): -14.8597 -14.8597 -11.0422 -11.0415 -4.3674 -4.3658 -2.7584 -2.7568 -2.0244 -2.0232 -1.2519 -1.2491 -0.0967 -0.0951 0.6640 0.6677 2.0524 2.1433 2.3472 2.3860 2.6872 2.7558 3.0007 3.0129 3.0923 3.1165 6.7130 6.7182 8.2035 8.2085 8.4967 8.5012 8.5494 8.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-0.8774 ( 2503 PWs) bands (ev): -14.8487 -14.8486 -10.9877 -10.9872 -4.3406 -4.3351 -2.7415 -2.7319 -2.1465 -2.1464 -1.2808 -1.2795 -0.2156 -0.2040 0.6940 0.7052 2.1600 2.1929 2.3165 2.3348 2.4688 2.4825 2.9280 2.9378 3.0502 3.0717 6.6455 6.6617 8.2399 8.2474 8.3794 8.3816 8.5704 8.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-0.6514 ( 2505 PWs) bands (ev): -14.8644 -14.8643 -11.0213 -11.0197 -4.5379 -4.5293 -2.5407 -2.5288 -2.0366 -2.0355 -1.2606 -1.2603 -0.1363 -0.1210 0.6725 0.6921 2.0532 2.1951 2.2888 2.3951 2.5518 2.6047 2.9919 3.0420 3.1473 3.1907 6.9007 6.9203 8.1792 8.1897 8.3389 8.3404 8.5157 8.5253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0431-0.4253 ( 2498 PWs) bands (ev): -14.8977 -14.8976 -11.1188 -11.1170 -4.7793 -4.7722 -2.4270 -2.4201 -1.6725 -1.6723 -1.2032 -1.2031 0.1305 0.1411 0.6208 0.6428 2.1216 2.2169 2.2947 2.3638 2.8522 2.8956 3.0945 3.1581 3.4376 3.4911 7.1601 7.1737 8.0727 8.0796 8.3827 8.3885 8.3958 8.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2460-0.2989 ( 2498 PWs) bands (ev): -14.9044 -14.9044 -11.1594 -11.1578 -4.7692 -4.7634 -2.4926 -2.4881 -1.5363 -1.5346 -1.2040 -1.2009 0.2272 0.2416 0.5780 0.5987 2.1275 2.2095 2.3211 2.3623 2.9776 3.0020 3.1478 3.2046 3.5070 3.5860 7.2648 7.2764 7.9077 7.9097 8.2086 8.2124 8.6359 8.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2460-0.0728 ( 2503 PWs) bands (ev): -14.9240 -14.9240 -11.2404 -11.2394 -4.8281 -4.8250 -2.5421 -2.5403 -1.2852 -1.2834 -1.1319 -1.1277 0.4126 0.4339 0.5590 0.5630 2.1736 2.2297 2.3375 2.3616 3.0528 3.0682 3.5886 3.6334 3.7001 3.7175 7.0646 7.0732 7.5958 7.6008 8.0759 8.0858 8.7425 8.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2460 0.1533 ( 2493 PWs) bands (ev): -14.9206 -14.9206 -11.2550 -11.2541 -4.7460 -4.7427 -2.6279 -2.6260 -1.2680 -1.2642 -1.1378 -1.1349 0.3890 0.4058 0.5400 0.5633 2.2046 2.2208 2.2934 2.3385 3.0122 3.0228 3.5041 3.5066 3.9369 3.9784 7.0902 7.0940 7.6822 7.6833 8.1343 8.1382 8.5054 8.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2460 0.3794 ( 2499 PWs) bands (ev): -14.8964 -14.8963 -11.1947 -11.1934 -4.5470 -4.5425 -2.7304 -2.7280 -1.5297 -1.5267 -1.1983 -1.1941 0.2012 0.2162 0.5405 0.5635 2.1133 2.1837 2.2968 2.3298 2.9572 2.9642 3.2069 3.2468 3.6977 3.7645 7.3909 7.3942 7.9022 7.9154 8.0862 8.0932 8.5454 8.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2460-1.2031 ( 2518 PWs) bands (ev): -14.8654 -14.8653 -11.0904 -11.0891 -4.3150 -4.3118 -2.8259 -2.8233 -1.8763 -1.8745 -1.3018 -1.2980 -0.0098 -0.0014 0.5462 0.5613 2.0612 2.1532 2.3172 2.3422 2.7976 2.8467 2.9537 2.9988 3.2756 3.3810 6.8999 6.9042 8.1442 8.1507 8.3753 8.3814 9.0539 9.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2460-0.9771 ( 2512 PWs) bands (ev): -14.8457 -14.8455 -11.0029 -11.0018 -4.2214 -4.2163 -2.8202 -2.8103 -2.1028 -2.1014 -1.3793 -1.3766 -0.1567 -0.1440 0.5519 0.5634 2.0958 2.1885 2.2843 2.3467 2.4968 2.5933 2.8479 2.9453 3.0445 3.1715 6.6902 6.7056 8.0329 8.0405 8.6053 8.6116 9.0280 9.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2460-0.7510 ( 2508 PWs) bands (ev): -14.8489 -14.8487 -10.9883 -10.9867 -4.3611 -4.3521 -2.6512 -2.6371 -2.1052 -2.1037 -1.3850 -1.3830 -0.1779 -0.1606 0.5646 0.5795 2.0703 2.2265 2.2701 2.3339 2.4234 2.4840 2.9098 2.9698 3.0639 3.1484 6.8175 6.8386 7.9765 7.9843 8.5563 8.5635 8.9823 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2460-0.5249 ( 2499 PWs) bands (ev): -14.8733 -14.8732 -11.0550 -11.0531 -4.5901 -4.5816 -2.5151 -2.5055 -1.8675 -1.8666 -1.3142 -1.3119 -0.0282 -0.0139 0.5804 0.6019 2.0874 2.2004 2.2682 2.3604 2.5888 2.6761 3.0136 3.0633 3.2432 3.3348 7.1185 7.1363 8.0056 8.0111 8.3424 8.3455 8.9652 8.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4489-0.3985 ( 2499 PWs) bands (ev): -14.8713 -14.8712 -11.0639 -11.0623 -4.5224 -4.5162 -2.6173 -2.6121 -1.8591 -1.8582 -1.3052 -1.3021 0.0021 0.0143 0.5814 0.5964 2.0473 2.1606 2.3265 2.3847 2.7016 2.8052 2.9448 3.0274 3.1747 3.2785 7.0011 7.0100 7.9659 7.9712 8.4573 8.4643 9.0522 9.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4489-0.1724 ( 2510 PWs) bands (ev): -14.8909 -14.8909 -11.1485 -11.1472 -4.5942 -4.5896 -2.6420 -2.6398 -1.6799 -1.6797 -1.1901 -1.1861 0.1478 0.1588 0.6039 0.6064 2.0559 2.1476 2.3497 2.3669 2.9972 3.0087 3.1883 3.2780 3.3516 3.3712 7.1535 7.1579 7.8810 7.8905 8.3023 8.3065 8.6484 8.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4489 0.0537 ( 2499 PWs) bands (ev): -14.8964 -14.8963 -11.1947 -11.1934 -4.5470 -4.5425 -2.7304 -2.7280 -1.5297 -1.5267 -1.1983 -1.1941 0.2012 0.2162 0.5405 0.5635 2.1133 2.1837 2.2968 2.3298 2.9572 2.9642 3.2069 3.2468 3.6977 3.7645 7.3909 7.3942 7.9022 7.9154 8.0862 8.0932 8.5454 8.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4489 0.2797 ( 2505 PWs) bands (ev): -14.8845 -14.8844 -11.1768 -11.1755 -4.3920 -4.3867 -2.8491 -2.8461 -1.6310 -1.6263 -1.1995 -1.1984 0.0580 0.0719 0.5478 0.5728 2.1742 2.1763 2.2397 2.2861 2.8584 2.8750 3.0488 3.0984 3.8651 3.9134 7.5296 7.5377 7.6539 7.6583 8.1626 8.1690 8.5451 8.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4489-1.3028 ( 2516 PWs) bands (ev): -14.8622 -14.8622 -11.1041 -11.1029 -4.1909 -4.1868 -2.9508 -2.9483 -1.8294 -1.8255 -1.3161 -1.3129 -0.0905 -0.0768 0.5158 0.5353 2.1074 2.1976 2.2444 2.2962 2.7240 2.7323 2.9436 2.9676 3.5504 3.6207 7.2159 7.2200 7.6783 7.6844 8.4801 8.4872 9.0335 9.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4489-1.0767 ( 2518 PWs) bands (ev): -14.8427 -14.8425 -11.0177 -11.0162 -4.0850 -4.0804 -2.9403 -2.9322 -1.9558 -1.9530 -1.5335 -1.5302 -0.1231 -0.1077 0.3950 0.4095 2.0570 2.1911 2.2607 2.3087 2.5377 2.6213 2.8438 2.9128 3.1482 3.2467 6.9366 6.9465 7.6223 7.6306 8.7455 8.7525 9.9912 10.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4489-0.8506 ( 2525 PWs) bands (ev): -14.8371 -14.8370 -10.9694 -10.9675 -4.1741 -4.1661 -2.7858 -2.7736 -1.9924 -1.9890 -1.6475 -1.6448 -0.0710 -0.0490 0.2953 0.3007 1.9901 2.1954 2.2273 2.3130 2.4465 2.5797 2.7599 2.8829 3.0224 3.1030 6.8409 6.8566 7.6417 7.6516 8.7767 8.7817 10.1255 10.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4489-0.6245 ( 2515 PWs) bands (ev): -14.8489 -14.8488 -10.9891 -10.9872 -4.3594 -4.3514 -2.6612 -2.6517 -1.9589 -1.9568 -1.5227 -1.5196 -0.0697 -0.0517 0.4210 0.4352 2.0272 2.2071 2.2888 2.3121 2.4507 2.4934 2.8280 2.9502 3.0688 3.1545 6.8921 6.9069 7.8261 7.8344 8.5889 8.5912 9.9438 9.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716 0.2989 ( 2508 PWs) bands (ev): -14.8487 -14.8486 -10.9887 -10.9875 -4.3383 -4.3351 -2.7424 -2.7397 -2.0489 -2.0471 -1.3781 -1.3762 -0.1330 -0.1279 0.5824 0.5927 2.0825 2.2012 2.2933 2.3654 2.4815 2.5529 2.7563 2.8784 3.0490 3.1462 6.7028 6.7059 8.0727 8.0751 8.5268 8.5302 9.0635 9.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716 0.5249 ( 2509 PWs) bands (ev): -14.8597 -14.8597 -11.0422 -11.0415 -4.3674 -4.3658 -2.7584 -2.7568 -2.0244 -2.0232 -1.2519 -1.2491 -0.0967 -0.0951 0.6640 0.6677 2.0524 2.1433 2.3472 2.3860 2.6872 2.7558 3.0007 3.0129 3.0923 3.1165 6.7130 6.7182 8.2035 8.2085 8.4967 8.5012 8.5494 8.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716 0.7510 ( 2518 PWs) bands (ev): -14.8654 -14.8653 -11.0904 -11.0891 -4.3150 -4.3118 -2.8259 -2.8233 -1.8763 -1.8745 -1.3018 -1.2980 -0.0098 -0.0014 0.5462 0.5613 2.0612 2.1532 2.3172 2.3422 2.7976 2.8467 2.9537 2.9988 3.2756 3.3810 6.8999 6.9042 8.1442 8.1507 8.3753 8.3814 9.0539 9.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716 0.9771 ( 2516 PWs) bands (ev): -14.8622 -14.8622 -11.1041 -11.1029 -4.1909 -4.1868 -2.9508 -2.9483 -1.8294 -1.8255 -1.3161 -1.3129 -0.0905 -0.0768 0.5158 0.5353 2.1074 2.1976 2.2444 2.2962 2.7240 2.7323 2.9436 2.9676 3.5504 3.6207 7.2159 7.2200 7.6783 7.6844 8.4801 8.4872 9.0335 9.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716-0.6054 ( 2511 PWs) bands (ev): -14.8523 -14.8522 -11.0756 -11.0749 -4.0518 -4.0502 -3.0582 -3.0568 -1.9686 -1.9650 -1.2613 -1.2609 -0.2519 -0.2395 0.5693 0.5801 2.1410 2.1832 2.2283 2.2916 2.5996 2.6270 2.9194 2.9225 3.6429 3.6710 7.2319 7.2439 7.4518 7.4523 8.4596 8.4643 8.7481 8.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716-0.3794 ( 2518 PWs) bands (ev): -14.8414 -14.8413 -11.0223 -11.0213 -4.0181 -4.0136 -3.0264 -3.0185 -2.0307 -2.0282 -1.4000 -1.3972 -0.2800 -0.2671 0.5059 0.5159 2.0984 2.1770 2.2531 2.3073 2.4692 2.5655 2.8826 2.9187 3.3366 3.3963 7.2282 7.2385 7.3027 7.3124 8.8083 8.8135 8.9854 8.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716-0.1533 ( 2526 PWs) bands (ev): -14.8358 -14.8357 -10.9752 -10.9733 -4.1141 -4.1071 -2.8585 -2.8485 -1.9355 -1.9315 -1.6797 -1.6764 -0.1206 -0.1031 0.3011 0.3135 1.9954 2.1871 2.2334 2.2912 2.4553 2.5700 2.8029 2.8924 3.0643 3.1271 6.9701 6.9748 7.4717 7.4858 8.8242 8.8289 10.1058 10.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.9716 0.0728 ( 2518 PWs) bands (ev): -14.8388 -14.8388 -10.9612 -10.9593 -4.2423 -4.2365 -2.7478 -2.7412 -1.9562 -1.9523 -1.6455 -1.6444 -0.0267 -0.0102 0.2924 0.3015 1.9823 2.1968 2.2206 2.3449 2.4462 2.5532 2.6690 2.8158 3.0319 3.1239 6.7750 6.7791 7.7721 7.7809 8.6953 8.6968 10.1563 10.1732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687 0.1992 ( 2509 PWs) bands (ev): -14.8501 -14.8500 -10.9826 -10.9812 -4.3933 -4.3868 -2.6705 -2.6620 -2.0626 -2.0610 -1.3796 -1.3782 -0.1395 -0.1263 0.5884 0.5984 2.0705 2.2271 2.2711 2.3568 2.4650 2.5068 2.7758 2.9203 3.0332 3.1312 6.7351 6.7496 8.0790 8.0832 8.4996 8.5040 9.0413 9.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687 0.4253 ( 2503 PWs) bands (ev): -14.8487 -14.8486 -10.9877 -10.9872 -4.3406 -4.3351 -2.7415 -2.7319 -2.1465 -2.1464 -1.2808 -1.2795 -0.2156 -0.2040 0.6940 0.7052 2.1600 2.1929 2.3165 2.3348 2.4688 2.4825 2.9280 2.9378 3.0502 3.0717 6.6455 6.6617 8.2399 8.2474 8.3794 8.3816 8.5704 8.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687 0.6514 ( 2512 PWs) bands (ev): -14.8457 -14.8455 -11.0029 -11.0018 -4.2214 -4.2163 -2.8202 -2.8103 -2.1028 -2.1014 -1.3793 -1.3766 -0.1567 -0.1440 0.5519 0.5634 2.0958 2.1885 2.2843 2.3467 2.4968 2.5933 2.8479 2.9453 3.0445 3.1715 6.6902 6.7056 8.0329 8.0405 8.6053 8.6116 9.0280 9.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687 0.8774 ( 2518 PWs) bands (ev): -14.8427 -14.8425 -11.0177 -11.0162 -4.0850 -4.0804 -2.9403 -2.9322 -1.9558 -1.9530 -1.5335 -1.5302 -0.1231 -0.1077 0.3950 0.4095 2.0570 2.1911 2.2607 2.3087 2.5377 2.6213 2.8438 2.9128 3.1482 3.2467 6.9366 6.9465 7.6223 7.6306 8.7455 8.7525 9.9912 10.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687-0.7050 ( 2518 PWs) bands (ev): -14.8414 -14.8413 -11.0223 -11.0213 -4.0181 -4.0136 -3.0264 -3.0185 -2.0307 -2.0282 -1.4000 -1.3972 -0.2800 -0.2671 0.5059 0.5159 2.0984 2.1770 2.2531 2.3073 2.4692 2.5655 2.8826 2.9187 3.3366 3.3963 7.2282 7.2385 7.3027 7.3124 8.8083 8.8135 8.9854 8.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687-0.4790 ( 2526 PWs) bands (ev): -14.8427 -14.8426 -11.0152 -11.0147 -4.0977 -4.0896 -2.9576 -2.9460 -2.1098 -2.1089 -1.2888 -1.2875 -0.3569 -0.3458 0.6029 0.6125 2.1487 2.1612 2.2801 2.2864 2.4628 2.4689 2.8866 2.9377 3.4318 3.4501 7.0568 7.0735 7.5505 7.5538 8.3678 8.3730 8.8388 8.8391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687-0.2529 ( 2517 PWs) bands (ev): -14.8459 -14.8457 -11.0022 -11.0007 -4.2463 -4.2373 -2.7832 -2.7712 -2.0488 -2.0477 -1.3966 -1.3937 -0.2488 -0.2367 0.5323 0.5493 2.0800 2.2001 2.2783 2.3111 2.3948 2.4963 2.9173 2.9581 3.2204 3.2937 7.0511 7.0675 7.6198 7.6299 8.6399 8.6507 9.0003 9.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.7687-0.0268 ( 2515 PWs) bands (ev): -14.8489 -14.8488 -10.9891 -10.9872 -4.3594 -4.3514 -2.6612 -2.6517 -1.9589 -1.9568 -1.5227 -1.5196 -0.0697 -0.0517 0.4210 0.4352 2.0272 2.2071 2.2888 2.3121 2.4507 2.4934 2.8280 2.9502 3.0688 3.1545 6.8921 6.9069 7.8261 7.8344 8.5889 8.5912 9.9438 9.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657 0.0996 ( 2505 PWs) bands (ev): -14.8746 -14.8744 -11.0491 -11.0473 -4.6238 -4.6157 -2.4855 -2.4764 -1.8797 -1.8791 -1.3089 -1.3071 0.0011 0.0188 0.5975 0.6118 2.0612 2.1900 2.2824 2.3834 2.6295 2.7673 2.9802 3.0639 3.1465 3.2272 7.0227 7.0407 8.0669 8.0700 8.3796 8.3855 9.0004 9.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657 0.3257 ( 2505 PWs) bands (ev): -14.8644 -14.8643 -11.0213 -11.0197 -4.5379 -4.5293 -2.5407 -2.5288 -2.0366 -2.0355 -1.2606 -1.2603 -0.1363 -0.1210 0.6725 0.6921 2.0532 2.1951 2.2888 2.3951 2.5518 2.6047 2.9919 3.0420 3.1473 3.1907 6.9007 6.9203 8.1792 8.1897 8.3389 8.3404 8.5157 8.5253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657 0.5518 ( 2508 PWs) bands (ev): -14.8489 -14.8487 -10.9883 -10.9867 -4.3611 -4.3521 -2.6512 -2.6371 -2.1052 -2.1037 -1.3850 -1.3830 -0.1779 -0.1606 0.5646 0.5795 2.0703 2.2265 2.2701 2.3339 2.4234 2.4840 2.9098 2.9698 3.0639 3.1484 6.8175 6.8386 7.9765 7.9843 8.5563 8.5635 8.9823 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657 0.7778 ( 2525 PWs) bands (ev): -14.8371 -14.8370 -10.9694 -10.9675 -4.1741 -4.1661 -2.7858 -2.7736 -1.9924 -1.9890 -1.6475 -1.6448 -0.0710 -0.0490 0.2953 0.3007 1.9901 2.1954 2.2273 2.3130 2.4465 2.5797 2.7599 2.8829 3.0224 3.1030 6.8409 6.8566 7.6417 7.6516 8.7767 8.7817 10.1255 10.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657-0.8047 ( 2526 PWs) bands (ev): -14.8358 -14.8357 -10.9752 -10.9733 -4.1141 -4.1071 -2.8585 -2.8485 -1.9355 -1.9315 -1.6797 -1.6764 -0.1206 -0.1031 0.3011 0.3135 1.9954 2.1871 2.2334 2.2912 2.4553 2.5700 2.8029 2.8924 3.0643 3.1271 6.9701 6.9748 7.4717 7.4858 8.8242 8.8289 10.1058 10.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657-0.5786 ( 2517 PWs) bands (ev): -14.8459 -14.8457 -11.0022 -11.0007 -4.2463 -4.2373 -2.7832 -2.7712 -2.0488 -2.0477 -1.3966 -1.3937 -0.2488 -0.2367 0.5323 0.5493 2.0800 2.2001 2.2783 2.3111 2.3948 2.4963 2.9173 2.9581 3.2204 3.2937 7.0511 7.0675 7.6198 7.6299 8.6399 8.6507 9.0003 9.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657-0.3525 ( 2510 PWs) bands (ev): -14.8614 -14.8612 -11.0353 -11.0337 -4.4463 -4.4370 -2.6305 -2.6185 -2.0070 -2.0059 -1.2654 -1.2642 -0.1991 -0.1890 0.6300 0.6547 2.0939 2.2059 2.2607 2.3553 2.4995 2.5351 2.9606 3.0263 3.3623 3.4182 7.1126 7.1306 7.9011 7.9048 8.2345 8.2482 8.6432 8.6560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5657-0.1265 ( 2499 PWs) bands (ev): -14.8733 -14.8732 -11.0550 -11.0531 -4.5901 -4.5816 -2.5151 -2.5055 -1.8675 -1.8666 -1.3142 -1.3119 -0.0282 -0.0139 0.5804 0.6019 2.0874 2.2004 2.2682 2.3604 2.5888 2.6761 3.0136 3.0633 3.2432 3.3348 7.1185 7.1363 8.0056 8.0111 8.3424 8.3455 8.9652 8.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628 0.0000 ( 2500 PWs) bands (ev): -14.9078 -14.9077 -11.1446 -11.1429 -4.8498 -4.8436 -2.4009 -2.3955 -1.5462 -1.5456 -1.2056 -1.2041 0.2409 0.2554 0.5956 0.6119 2.1456 2.2281 2.3185 2.3631 2.9735 3.0224 3.1619 3.2249 3.3971 3.4884 7.1256 7.1386 8.0219 8.0260 8.4094 8.4199 8.5027 8.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628 0.2261 ( 2498 PWs) bands (ev): -14.8977 -14.8976 -11.1188 -11.1170 -4.7793 -4.7722 -2.4270 -2.4201 -1.6725 -1.6723 -1.2032 -1.2031 0.1305 0.1411 0.6208 0.6428 2.1216 2.2169 2.2947 2.3638 2.8522 2.8956 3.0945 3.1581 3.4376 3.4911 7.1601 7.1737 8.0727 8.0796 8.3827 8.3885 8.3958 8.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628 0.4521 ( 2499 PWs) bands (ev): -14.8733 -14.8732 -11.0550 -11.0531 -4.5901 -4.5816 -2.5151 -2.5055 -1.8675 -1.8666 -1.3142 -1.3119 -0.0282 -0.0139 0.5804 0.6019 2.0874 2.2004 2.2682 2.3604 2.5888 2.6761 3.0136 3.0633 3.2432 3.3348 7.1185 7.1363 8.0056 8.0111 8.3424 8.3455 8.9652 8.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628 0.6782 ( 2515 PWs) bands (ev): -14.8489 -14.8488 -10.9891 -10.9872 -4.3594 -4.3514 -2.6612 -2.6517 -1.9589 -1.9568 -1.5227 -1.5196 -0.0697 -0.0517 0.4210 0.4352 2.0272 2.2071 2.2888 2.3121 2.4507 2.4934 2.8280 2.9502 3.0688 3.1545 6.8921 6.9069 7.8261 7.8344 8.5889 8.5912 9.9438 9.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628-0.9043 ( 2518 PWs) bands (ev): -14.8388 -14.8388 -10.9612 -10.9593 -4.2423 -4.2365 -2.7478 -2.7412 -1.9562 -1.9523 -1.6455 -1.6444 -0.0267 -0.0102 0.2924 0.3015 1.9823 2.1968 2.2206 2.3449 2.4462 2.5532 2.6690 2.8158 3.0319 3.1239 6.7750 6.7791 7.7721 7.7809 8.6953 8.6968 10.1563 10.1732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628-0.6782 ( 2515 PWs) bands (ev): -14.8489 -14.8488 -10.9891 -10.9872 -4.3594 -4.3514 -2.6612 -2.6517 -1.9589 -1.9568 -1.5227 -1.5196 -0.0697 -0.0517 0.4210 0.4352 2.0272 2.2071 2.2888 2.3121 2.4507 2.4934 2.8280 2.9502 3.0688 3.1545 6.8921 6.9069 7.8261 7.8344 8.5889 8.5912 9.9438 9.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628-0.4521 ( 2499 PWs) bands (ev): -14.8733 -14.8732 -11.0550 -11.0531 -4.5901 -4.5816 -2.5151 -2.5055 -1.8675 -1.8666 -1.3142 -1.3120 -0.0282 -0.0139 0.5804 0.6019 2.0874 2.2004 2.2682 2.3604 2.5888 2.6761 3.0136 3.0633 3.2432 3.3348 7.1185 7.1363 8.0056 8.0111 8.3424 8.3455 8.9652 8.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3628-0.2261 ( 2498 PWs) bands (ev): -14.8977 -14.8976 -11.1188 -11.1170 -4.7793 -4.7722 -2.4270 -2.4201 -1.6725 -1.6723 -1.2032 -1.2031 0.1305 0.1411 0.6208 0.6428 2.1216 2.2169 2.2947 2.3638 2.8522 2.8956 3.0945 3.1581 3.4376 3.4911 7.1601 7.1737 8.0727 8.0796 8.3827 8.3885 8.3958 8.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197-0.1992 ( 2501 PWs) bands (ev): -14.8970 -14.8970 -11.1215 -11.1199 -4.7607 -4.7544 -2.4578 -2.4523 -1.6788 -1.6782 -1.1976 -1.1955 0.1492 0.1656 0.6293 0.6382 2.0738 2.1842 2.3375 2.3847 2.9947 3.0178 3.0837 3.1748 3.3058 3.3419 7.1547 7.1682 7.8928 7.8949 8.3075 8.3080 8.6850 8.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197 0.0268 ( 2498 PWs) bands (ev): -14.9044 -14.9044 -11.1594 -11.1578 -4.7692 -4.7634 -2.4926 -2.4881 -1.5363 -1.5346 -1.2040 -1.2009 0.2272 0.2416 0.5780 0.5987 2.1275 2.2095 2.3211 2.3623 2.9776 3.0020 3.1478 3.2046 3.5070 3.5860 7.2648 7.2764 7.9077 7.9097 8.2086 8.2124 8.6359 8.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197 0.2529 ( 2506 PWs) bands (ev): -14.8925 -14.8924 -11.1418 -11.1402 -4.6449 -4.6381 -2.5789 -2.5729 -1.6407 -1.6382 -1.2049 -1.2035 0.0914 0.0937 0.5866 0.6151 2.1619 2.1898 2.2800 2.3302 2.8211 2.8308 3.0576 3.1171 3.6671 3.7237 7.4097 7.4180 7.9664 7.9696 8.0080 8.0136 8.5525 8.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197 0.4790 ( 2501 PWs) bands (ev): -14.8682 -14.8681 -11.0778 -11.0762 -4.4293 -4.4220 -2.7048 -2.6981 -1.8226 -1.8204 -1.3185 -1.3152 -0.0727 -0.0648 0.5458 0.5706 2.0989 2.1986 2.2641 2.3339 2.6273 2.6499 2.9683 3.0186 3.4327 3.5150 7.2542 7.2632 7.8256 7.8339 8.2927 8.2973 9.0113 9.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197-1.1035 ( 2515 PWs) bands (ev): -14.8458 -14.8457 -11.0034 -11.0018 -4.2322 -4.2268 -2.8054 -2.8000 -1.9272 -1.9249 -1.5329 -1.5295 -0.1062 -0.0962 0.4081 0.4274 2.0426 2.1986 2.2715 2.3226 2.4613 2.5603 2.8322 2.9221 3.1241 3.2257 6.8968 6.9004 7.8095 7.8153 8.5788 8.5806 9.9636 9.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197-0.8774 ( 2519 PWs) bands (ev): -14.8383 -14.8382 -10.9636 -10.9617 -4.2241 -4.2171 -2.7508 -2.7410 -1.9841 -1.9806 -1.6375 -1.6363 -0.0377 -0.0189 0.2922 0.3006 1.9846 2.1933 2.2239 2.3278 2.4510 2.5901 2.6783 2.8380 3.0188 3.1205 6.7536 6.7681 7.8286 7.8323 8.6503 8.6543 10.1452 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197-0.6514 ( 2506 PWs) bands (ev): -14.8502 -14.8501 -10.9832 -10.9811 -4.4078 -4.3988 -2.5892 -2.5769 -1.9986 -1.9969 -1.5126 -1.5104 -0.0490 -0.0257 0.4285 0.4339 2.0204 2.2104 2.2658 2.3245 2.4647 2.4864 2.8098 2.9691 3.0367 3.1194 6.8435 6.8643 7.9637 7.9693 8.4994 8.5058 9.9351 9.9556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3197-0.4253 ( 2505 PWs) bands (ev): -14.8746 -14.8744 -11.0491 -11.0473 -4.6238 -4.6157 -2.4855 -2.4764 -1.8797 -1.8791 -1.3089 -1.3071 0.0011 0.0188 0.5975 0.6118 2.0612 2.1900 2.2824 2.3834 2.6295 2.7673 2.9802 3.0639 3.1465 3.2272 7.0227 7.0407 8.0669 8.0700 8.3796 8.3855 9.0004 9.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1168-0.2989 ( 2498 PWs) bands (ev): -14.9044 -14.9044 -11.1594 -11.1578 -4.7692 -4.7634 -2.4926 -2.4881 -1.5363 -1.5346 -1.2040 -1.2009 0.2272 0.2416 0.5780 0.5987 2.1275 2.2095 2.3211 2.3623 2.9776 3.0020 3.1478 3.2046 3.5070 3.5860 7.2648 7.2764 7.9077 7.9097 8.2086 8.2124 8.6359 8.6449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1168-0.0728 ( 2503 PWs) bands (ev): -14.9240 -14.9240 -11.2404 -11.2394 -4.8281 -4.8250 -2.5421 -2.5403 -1.2852 -1.2834 -1.1319 -1.1277 0.4126 0.4339 0.5590 0.5630 2.1736 2.2297 2.3375 2.3616 3.0528 3.0682 3.5886 3.6334 3.7001 3.7175 7.0646 7.0732 7.5958 7.6008 8.0759 8.0858 8.7425 8.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1168 0.1533 ( 2493 PWs) bands (ev): -14.9206 -14.9206 -11.2550 -11.2541 -4.7460 -4.7427 -2.6279 -2.6260 -1.2680 -1.2642 -1.1378 -1.1349 0.3890 0.4058 0.5400 0.5633 2.2046 2.2208 2.2934 2.3385 3.0122 3.0228 3.5041 3.5066 3.9369 3.9784 7.0902 7.0940 7.6822 7.6833 8.1343 8.1382 8.5054 8.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1168 0.3794 ( 2499 PWs) bands (ev): -14.8964 -14.8963 -11.1947 -11.1934 -4.5470 -4.5425 -2.7304 -2.7280 -1.5297 -1.5267 -1.1983 -1.1941 0.2012 0.2162 0.5405 0.5635 2.1133 2.1837 2.2968 2.3298 2.9572 2.9642 3.2069 3.2468 3.6977 3.7645 7.3909 7.3942 7.9022 7.9154 8.0862 8.0932 8.5454 8.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1168-1.2031 ( 2518 PWs) bands (ev): -14.8654 -14.8653 -11.0904 -11.0891 -4.3150 -4.3118 -2.8259 -2.8233 -1.8763 -1.8745 -1.3018 -1.2980 -0.0098 -0.0014 0.5462 0.5613 2.0612 2.1532 2.3172 2.3422 2.7976 2.8467 2.9537 2.9988 3.2756 3.3810 6.8999 6.9042 8.1442 8.1507 8.3753 8.3814 9.0539 9.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1168-0.9771 ( 2512 PWs) bands (ev): -14.8457 -14.8455 -11.0029 -11.0018 -4.2214 -4.2163 -2.8202 -2.8103 -2.1028 -2.1014 -1.3793 -1.3766 -0.1567 -0.1440 0.5519 0.5634 2.0958 2.1885 2.2843 2.3467 2.4968 2.5933 2.8479 2.9453 3.0445 3.1715 6.6902 6.7056 8.0329 8.0405 8.6053 8.6116 9.0280 9.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1168-0.7510 ( 2508 PWs) bands (ev): -14.8489 -14.8487 -10.9883 -10.9867 -4.3611 -4.3521 -2.6512 -2.6371 -2.1052 -2.1037 -1.3850 -1.3830 -0.1779 -0.1606 0.5646 0.5795 2.0703 2.2265 2.2701 2.3339 2.4234 2.4840 2.9098 2.9698 3.0639 3.1484 6.8175 6.8386 7.9765 7.9843 8.5563 8.5635 8.9823 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1168-0.5249 ( 2499 PWs) bands (ev): -14.8733 -14.8732 -11.0550 -11.0531 -4.5901 -4.5816 -2.5151 -2.5055 -1.8675 -1.8666 -1.3142 -1.3120 -0.0282 -0.0139 0.5804 0.6019 2.0874 2.2004 2.2682 2.3604 2.5888 2.6761 3.0136 3.0633 3.2432 3.3348 7.1185 7.1363 8.0056 8.0111 8.3424 8.3455 8.9652 8.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861-0.3985 ( 2506 PWs) bands (ev): -14.8925 -14.8924 -11.1418 -11.1402 -4.6449 -4.6381 -2.5789 -2.5729 -1.6407 -1.6382 -1.2049 -1.2035 0.0914 0.0937 0.5866 0.6151 2.1619 2.1898 2.2800 2.3302 2.8211 2.8308 3.0576 3.1171 3.6671 3.7237 7.4097 7.4180 7.9664 7.9696 8.0080 8.0136 8.5525 8.5617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861-0.1724 ( 2493 PWs) bands (ev): -14.9206 -14.9206 -11.2550 -11.2541 -4.7460 -4.7427 -2.6279 -2.6260 -1.2680 -1.2642 -1.1378 -1.1349 0.3890 0.4058 0.5400 0.5633 2.2046 2.2208 2.2934 2.3385 3.0122 3.0228 3.5041 3.5066 3.9369 3.9784 7.0902 7.0940 7.6822 7.6833 8.1343 8.1382 8.5054 8.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861 0.0537 ( 2512 PWs) bands (ev): -14.9294 -14.9294 -11.3123 -11.3123 -4.7125 -4.7125 -2.7234 -2.7234 -1.1088 -1.1088 -1.0981 -1.0903 0.4828 0.5208 0.5315 0.5315 2.2355 2.2355 2.2591 2.3335 3.0005 3.0005 3.9515 4.0059 4.0414 4.0414 6.6393 6.6393 7.6466 7.6466 8.3336 8.3336 8.3496 8.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861 0.2797 ( 2509 PWs) bands (ev): -14.9137 -14.9137 -11.2843 -11.2835 -4.5539 -4.5516 -2.8277 -2.8274 -1.2805 -1.2797 -1.1225 -1.1175 0.3858 0.4012 0.5185 0.5262 2.1527 2.1972 2.2886 2.3117 2.9625 2.9695 3.7790 3.8203 3.8710 3.8889 7.2304 7.2342 7.6908 7.6941 7.9875 7.9918 8.4240 8.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861-1.3028 ( 2506 PWs) bands (ev): -14.8829 -14.8828 -11.1834 -11.1824 -4.3252 -4.3233 -2.9148 -2.9127 -1.6949 -1.6933 -1.1848 -1.1805 0.1360 0.1371 0.5613 0.5664 2.0776 2.1417 2.3046 2.3204 2.9149 2.9289 3.3231 3.3796 3.5306 3.5445 7.0058 7.0111 8.2648 8.2759 8.3068 8.3125 8.4013 8.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861-1.0767 ( 2516 PWs) bands (ev): -14.8548 -14.8546 -11.0646 -11.0643 -4.1682 -4.1647 -2.9288 -2.9194 -2.0693 -2.0680 -1.2522 -1.2491 -0.1261 -0.1137 0.6167 0.6228 2.0886 2.1517 2.3061 2.3421 2.6779 2.7592 2.9828 3.0294 3.2804 3.2852 6.6890 6.7048 8.1094 8.1143 8.5062 8.5096 8.6809 8.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861-0.8506 ( 2521 PWs) bands (ev): -14.8457 -14.8456 -11.0016 -11.0009 -4.2361 -4.2271 -2.7928 -2.7772 -2.1872 -2.1865 -1.2851 -1.2832 -0.2723 -0.2564 0.6444 0.6590 2.1526 2.1799 2.3100 2.3102 2.4616 2.4660 2.9217 2.9867 3.2030 3.2318 6.7671 6.7889 7.9537 7.9576 8.3707 8.3780 8.7526 8.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0861-0.6245 ( 2510 PWs) bands (ev): -14.8614 -14.8612 -11.0353 -11.0337 -4.4463 -4.4370 -2.6305 -2.6185 -2.0070 -2.0059 -1.2654 -1.2642 -0.1991 -0.1890 0.6300 0.6547 2.0939 2.2059 2.2607 2.3553 2.4995 2.5351 2.9606 3.0263 3.3623 3.4182 7.1126 7.1306 7.9011 7.9048 8.2345 8.2482 8.6432 8.6560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.4981 ( 2501 PWs) bands (ev): -14.8682 -14.8681 -11.0778 -11.0762 -4.4293 -4.4220 -2.7048 -2.6981 -1.8226 -1.8204 -1.3185 -1.3152 -0.0727 -0.0648 0.5458 0.5706 2.0989 2.1986 2.2641 2.3339 2.6273 2.6499 2.9683 3.0186 3.4327 3.5150 7.2542 7.2632 7.8256 7.8339 8.2927 8.2973 9.0113 9.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.2720 ( 2499 PWs) bands (ev): -14.8964 -14.8963 -11.1947 -11.1934 -4.5470 -4.5425 -2.7304 -2.7280 -1.5297 -1.5267 -1.1983 -1.1941 0.2012 0.2162 0.5405 0.5635 2.1133 2.1837 2.2968 2.3298 2.9572 2.9642 3.2069 3.2468 3.6977 3.7645 7.3909 7.3942 7.9022 7.9154 8.0862 8.0932 8.5454 8.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2891-0.0459 ( 2509 PWs) bands (ev): -14.9137 -14.9137 -11.2843 -11.2835 -4.5539 -4.5516 -2.8277 -2.8274 -1.2805 -1.2797 -1.1225 -1.1175 0.3858 0.4012 0.5185 0.5262 2.1527 2.1972 2.2886 2.3117 2.9625 2.9695 3.7790 3.8203 3.8710 3.8889 7.2304 7.2342 7.6908 7.6941 7.9875 7.9918 8.4240 8.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891 0.1801 ( 2505 PWs) bands (ev): -14.9103 -14.9103 -11.2986 -11.2979 -4.4432 -4.4407 -2.9422 -2.9417 -1.2645 -1.2596 -1.1277 -1.1256 0.3584 0.3787 0.5026 0.5228 2.1817 2.2047 2.2439 2.2809 2.9303 2.9332 3.6810 3.6833 4.1241 4.1591 7.1707 7.1709 7.8465 7.8502 8.0652 8.0689 8.2402 8.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-1.4024 ( 2504 PWs) bands (ev): -14.8882 -14.8882 -11.2295 -11.2285 -4.2512 -4.2488 -3.0333 -3.0316 -1.5400 -1.5363 -1.1919 -1.1884 0.1857 0.2008 0.5085 0.5244 2.1259 2.1778 2.2508 2.2808 2.8979 2.9029 3.3654 3.3981 3.8198 3.8763 7.3018 7.3080 7.8165 7.8224 8.3239 8.3305 8.5347 8.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-1.1763 ( 2516 PWs) bands (ev): -14.8603 -14.8601 -11.1129 -11.1119 -4.0829 -4.0803 -3.0505 -3.0429 -1.8980 -1.8954 -1.3034 -1.2999 -0.0318 -0.0172 0.5177 0.5248 2.0905 2.1667 2.2744 2.3034 2.7883 2.8461 3.0096 3.0566 3.3818 3.4708 6.9450 6.9574 7.7749 7.7836 8.7279 8.7315 9.1280 9.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.9502 ( 2519 PWs) bands (ev): -14.8426 -14.8425 -11.0168 -11.0158 -4.0874 -4.0796 -2.9357 -2.9220 -2.1061 -2.1045 -1.3884 -1.3855 -0.2113 -0.1942 0.5215 0.5302 2.1009 2.1827 2.2703 2.3221 2.4968 2.5883 2.8943 2.9529 3.1845 3.2612 6.8771 6.8953 7.6342 7.6426 8.8531 8.8588 9.0341 9.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2891-0.7242 ( 2517 PWs) bands (ev): -14.8459 -14.8457 -11.0022 -11.0007 -4.2463 -4.2373 -2.7832 -2.7712 -2.0488 -2.0477 -1.3966 -1.3937 -0.2488 -0.2367 0.5323 0.5493 2.0800 2.2001 2.2783 2.3111 2.3948 2.4963 2.9173 2.9581 3.2204 3.2937 7.0511 7.0675 7.6198 7.6299 8.6399 8.6507 9.0003 9.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315 0.1992 ( 2515 PWs) bands (ev): -14.8458 -14.8457 -11.0034 -11.0018 -4.2322 -4.2268 -2.8054 -2.8000 -1.9272 -1.9249 -1.5329 -1.5295 -0.1062 -0.0962 0.4081 0.4274 2.0426 2.1986 2.2715 2.3226 2.4613 2.5603 2.8322 2.9221 3.1241 3.2257 6.8968 6.9004 7.8095 7.8153 8.5788 8.5806 9.9636 9.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315 0.4253 ( 2518 PWs) bands (ev): -14.8654 -14.8653 -11.0904 -11.0891 -4.3150 -4.3118 -2.8259 -2.8233 -1.8763 -1.8745 -1.3018 -1.2980 -0.0098 -0.0014 0.5462 0.5613 2.0612 2.1532 2.3172 2.3422 2.7976 2.8467 2.9537 2.9988 3.2756 3.3810 6.8999 6.9042 8.1442 8.1507 8.3753 8.3814 9.0539 9.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315 0.6514 ( 2506 PWs) bands (ev): -14.8829 -14.8828 -11.1834 -11.1824 -4.3252 -4.3233 -2.9148 -2.9127 -1.6949 -1.6933 -1.1848 -1.1805 0.1360 0.1371 0.5613 0.5664 2.0776 2.1417 2.3046 2.3204 2.9149 2.9289 3.3231 3.3796 3.5306 3.5445 7.0058 7.0111 8.2648 8.2759 8.3068 8.3125 8.4013 8.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315 0.8774 ( 2504 PWs) bands (ev): -14.8882 -14.8882 -11.2295 -11.2285 -4.2512 -4.2488 -3.0333 -3.0316 -1.5400 -1.5363 -1.1919 -1.1884 0.1857 0.2008 0.5085 0.5244 2.1259 2.1778 2.2508 2.2808 2.8979 2.9029 3.3654 3.3981 3.8198 3.8763 7.3018 7.3080 7.8165 7.8224 8.3239 8.3305 8.5347 8.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315-0.7050 ( 2516 PWs) bands (ev): -14.8783 -14.8782 -11.2032 -11.2023 -4.1181 -4.1163 -3.1255 -3.1235 -1.6611 -1.6563 -1.1908 -1.1901 0.0681 0.0857 0.5261 0.5402 2.1634 2.1801 2.2098 2.2613 2.8621 2.8634 3.1824 3.2052 3.9052 3.9384 7.2807 7.2939 7.6211 7.6215 8.3640 8.3644 8.7612 8.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315-0.4790 ( 2504 PWs) bands (ev): -14.8590 -14.8588 -11.1186 -11.1176 -4.0085 -4.0062 -3.1270 -3.1198 -1.8758 -1.8722 -1.3096 -1.3067 -0.0654 -0.0479 0.5063 0.5143 2.1100 2.1869 2.2430 2.2852 2.7660 2.8167 2.9797 3.0131 3.5126 3.5799 7.1987 7.2146 7.4455 7.4512 8.7750 8.7767 9.1555 9.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315-0.2529 ( 2518 PWs) bands (ev): -14.8414 -14.8412 -11.0236 -11.0221 -4.0156 -4.0092 -2.9999 -2.9882 -1.9793 -1.9765 -1.5345 -1.5313 -0.1223 -0.1028 0.3913 0.3963 2.0627 2.1904 2.2601 2.3032 2.5706 2.6410 2.8642 2.9228 3.1486 3.2249 7.1631 7.1639 7.2658 7.2835 8.9291 8.9355 10.0172 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.1315-0.0268 ( 2526 PWs) bands (ev): -14.8358 -14.8357 -10.9752 -10.9733 -4.1141 -4.1071 -2.8585 -2.8485 -1.9355 -1.9315 -1.6797 -1.6764 -0.1206 -0.1031 0.3011 0.3135 1.9954 2.1871 2.2334 2.2912 2.4553 2.5700 2.8029 2.8924 3.0643 3.1271 6.9701 6.9748 7.4717 7.4858 8.8242 8.8289 10.1058 10.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286 0.0996 ( 2519 PWs) bands (ev): -14.8383 -14.8382 -10.9636 -10.9617 -4.2241 -4.2171 -2.7508 -2.7410 -1.9841 -1.9806 -1.6375 -1.6363 -0.0377 -0.0189 0.2922 0.3006 1.9846 2.1933 2.2239 2.3278 2.4510 2.5901 2.6783 2.8380 3.0188 3.1205 6.7536 6.7681 7.8286 7.8323 8.6503 8.6543 10.1452 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286 0.3257 ( 2512 PWs) bands (ev): -14.8457 -14.8455 -11.0029 -11.0018 -4.2214 -4.2163 -2.8202 -2.8103 -2.1028 -2.1014 -1.3793 -1.3766 -0.1567 -0.1440 0.5519 0.5634 2.0958 2.1885 2.2843 2.3467 2.4968 2.5933 2.8479 2.9453 3.0445 3.1715 6.6902 6.7056 8.0329 8.0405 8.6053 8.6116 9.0280 9.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286 0.5518 ( 2516 PWs) bands (ev): -14.8548 -14.8546 -11.0646 -11.0643 -4.1682 -4.1647 -2.9288 -2.9194 -2.0693 -2.0680 -1.2522 -1.2491 -0.1261 -0.1137 0.6167 0.6228 2.0886 2.1517 2.3061 2.3421 2.6779 2.7592 2.9828 3.0294 3.2804 3.2852 6.6890 6.7048 8.1094 8.1143 8.5062 8.5096 8.6809 8.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286 0.7778 ( 2516 PWs) bands (ev): -14.8603 -14.8601 -11.1129 -11.1119 -4.0829 -4.0803 -3.0505 -3.0429 -1.8980 -1.8954 -1.3034 -1.2999 -0.0318 -0.0172 0.5177 0.5248 2.0905 2.1667 2.2744 2.3034 2.7883 2.8461 3.0096 3.0566 3.3818 3.4708 6.9450 6.9574 7.7749 7.7836 8.7279 8.7315 9.1280 9.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286-0.8047 ( 2504 PWs) bands (ev): -14.8590 -14.8588 -11.1186 -11.1176 -4.0085 -4.0062 -3.1270 -3.1198 -1.8758 -1.8722 -1.3096 -1.3067 -0.0654 -0.0479 0.5063 0.5143 2.1100 2.1869 2.2430 2.2852 2.7660 2.8167 2.9797 3.0131 3.5126 3.5799 7.1987 7.2146 7.4455 7.4512 8.7750 8.7767 9.1555 9.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286-0.5786 ( 2521 PWs) bands (ev): -14.8517 -14.8515 -11.0784 -11.0781 -4.0100 -4.0046 -3.0869 -3.0760 -2.0432 -2.0406 -1.2562 -1.2540 -0.1878 -0.1713 0.5829 0.5829 2.1224 2.1671 2.2600 2.3087 2.6456 2.7178 2.9209 2.9767 3.5143 3.5258 6.8975 6.9156 7.6835 7.6867 8.4895 8.4923 8.9579 8.9700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286-0.3525 ( 2519 PWs) bands (ev): -14.8426 -14.8425 -11.0168 -11.0158 -4.0874 -4.0796 -2.9357 -2.9220 -2.1061 -2.1045 -1.3884 -1.3855 -0.2113 -0.1942 0.5215 0.5302 2.1009 2.1827 2.2703 2.3221 2.4968 2.5883 2.8943 2.9529 3.1845 3.2612 6.8771 6.8953 7.6342 7.6426 8.8531 8.8588 9.0341 9.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.9286-0.1265 ( 2525 PWs) bands (ev): -14.8371 -14.8370 -10.9694 -10.9675 -4.1741 -4.1661 -2.7858 -2.7736 -1.9924 -1.9890 -1.6475 -1.6448 -0.0710 -0.0490 0.2953 0.3007 1.9901 2.1954 2.2273 2.3130 2.4465 2.5797 2.7599 2.8829 3.0224 3.1030 6.8409 6.8566 7.6417 7.6516 8.7767 8.7817 10.1255 10.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256 0.0000 ( 2506 PWs) bands (ev): -14.8502 -14.8501 -10.9832 -10.9811 -4.4078 -4.3988 -2.5892 -2.5769 -1.9986 -1.9969 -1.5126 -1.5104 -0.0490 -0.0257 0.4285 0.4339 2.0204 2.2104 2.2658 2.3245 2.4647 2.4864 2.8098 2.9691 3.0367 3.1194 6.8435 6.8643 7.9637 7.9693 8.4994 8.5058 9.9351 9.9556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256 0.2261 ( 2508 PWs) bands (ev): -14.8489 -14.8487 -10.9883 -10.9867 -4.3611 -4.3521 -2.6512 -2.6371 -2.1052 -2.1037 -1.3850 -1.3830 -0.1779 -0.1606 0.5646 0.5795 2.0703 2.2265 2.2701 2.3339 2.4234 2.4840 2.9098 2.9698 3.0639 3.1484 6.8175 6.8386 7.9765 7.9843 8.5563 8.5635 8.9823 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256 0.4521 ( 2521 PWs) bands (ev): -14.8457 -14.8456 -11.0016 -11.0009 -4.2361 -4.2271 -2.7928 -2.7772 -2.1872 -2.1865 -1.2851 -1.2832 -0.2723 -0.2564 0.6444 0.6590 2.1526 2.1799 2.3100 2.3102 2.4616 2.4660 2.9217 2.9867 3.2030 3.2318 6.7671 6.7889 7.9537 7.9576 8.3707 8.3780 8.7526 8.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256 0.6782 ( 2519 PWs) bands (ev): -14.8426 -14.8425 -11.0168 -11.0158 -4.0874 -4.0796 -2.9357 -2.9220 -2.1061 -2.1045 -1.3884 -1.3855 -0.2113 -0.1942 0.5215 0.5302 2.1009 2.1827 2.2703 2.3221 2.4968 2.5883 2.8943 2.9529 3.1845 3.2612 6.8771 6.8953 7.6342 7.6426 8.8531 8.8588 9.0341 9.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256-0.9043 ( 2518 PWs) bands (ev): -14.8414 -14.8412 -11.0236 -11.0221 -4.0156 -4.0092 -2.9999 -2.9882 -1.9793 -1.9765 -1.5345 -1.5313 -0.1223 -0.1028 0.3913 0.3963 2.0627 2.1904 2.2601 2.3032 2.5706 2.6410 2.8642 2.9228 3.1486 3.2249 7.1631 7.1639 7.2658 7.2835 8.9291 8.9355 10.0172 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256-0.6782 ( 2519 PWs) bands (ev): -14.8426 -14.8425 -11.0168 -11.0158 -4.0874 -4.0796 -2.9357 -2.9220 -2.1061 -2.1045 -1.3884 -1.3855 -0.2113 -0.1942 0.5215 0.5302 2.1009 2.1827 2.2703 2.3221 2.4968 2.5883 2.8943 2.9529 3.1845 3.2612 6.8771 6.8953 7.6342 7.6426 8.8531 8.8588 9.0341 9.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256-0.4521 ( 2521 PWs) bands (ev): -14.8457 -14.8456 -11.0016 -11.0009 -4.2361 -4.2271 -2.7928 -2.7772 -2.1872 -2.1865 -1.2851 -1.2832 -0.2723 -0.2564 0.6444 0.6590 2.1526 2.1799 2.3100 2.3102 2.4616 2.4660 2.9217 2.9867 3.2030 3.2318 6.7671 6.7889 7.9537 7.9576 8.3707 8.3780 8.7526 8.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7256-0.2261 ( 2508 PWs) bands (ev): -14.8489 -14.8487 -10.9883 -10.9867 -4.3611 -4.3521 -2.6512 -2.6371 -2.1052 -2.1037 -1.3850 -1.3830 -0.1779 -0.1606 0.5646 0.5795 2.0703 2.2265 2.2701 2.3339 2.4234 2.4840 2.9098 2.9698 3.0639 3.1484 6.8175 6.8386 7.9765 7.9843 8.5563 8.5635 8.9823 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227-0.0996 ( 2505 PWs) bands (ev): -14.8746 -14.8744 -11.0491 -11.0473 -4.6238 -4.6157 -2.4855 -2.4764 -1.8797 -1.8791 -1.3089 -1.3071 0.0011 0.0188 0.5975 0.6118 2.0612 2.1900 2.2824 2.3834 2.6295 2.7673 2.9802 3.0639 3.1465 3.2272 7.0227 7.0407 8.0669 8.0700 8.3796 8.3855 9.0004 9.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227 0.1265 ( 2499 PWs) bands (ev): -14.8733 -14.8732 -11.0550 -11.0531 -4.5901 -4.5816 -2.5151 -2.5055 -1.8675 -1.8666 -1.3142 -1.3119 -0.0282 -0.0139 0.5804 0.6019 2.0874 2.2004 2.2682 2.3604 2.5888 2.6761 3.0136 3.0633 3.2432 3.3348 7.1185 7.1363 8.0056 8.0111 8.3424 8.3455 8.9652 8.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227 0.3525 ( 2510 PWs) bands (ev): -14.8614 -14.8612 -11.0353 -11.0337 -4.4463 -4.4370 -2.6305 -2.6185 -2.0070 -2.0059 -1.2654 -1.2642 -0.1991 -0.1890 0.6300 0.6547 2.0939 2.2059 2.2607 2.3553 2.4995 2.5351 2.9606 3.0263 3.3623 3.4182 7.1126 7.1306 7.9011 7.9048 8.2345 8.2482 8.6432 8.6560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227 0.5786 ( 2517 PWs) bands (ev): -14.8459 -14.8457 -11.0022 -11.0007 -4.2463 -4.2373 -2.7832 -2.7712 -2.0488 -2.0477 -1.3966 -1.3937 -0.2488 -0.2367 0.5323 0.5493 2.0800 2.2001 2.2783 2.3111 2.3948 2.4963 2.9173 2.9581 3.2204 3.2937 7.0511 7.0675 7.6198 7.6299 8.6399 8.6507 9.0003 9.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227-1.0039 ( 2526 PWs) bands (ev): -14.8358 -14.8357 -10.9752 -10.9733 -4.1141 -4.1071 -2.8585 -2.8485 -1.9355 -1.9315 -1.6797 -1.6764 -0.1206 -0.1031 0.3011 0.3135 1.9954 2.1871 2.2334 2.2912 2.4553 2.5700 2.8029 2.8924 3.0643 3.1271 6.9701 6.9748 7.4717 7.4858 8.8242 8.8289 10.1058 10.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227-0.7778 ( 2525 PWs) bands (ev): -14.8371 -14.8370 -10.9694 -10.9675 -4.1741 -4.1661 -2.7858 -2.7736 -1.9924 -1.9890 -1.6475 -1.6448 -0.0710 -0.0490 0.2953 0.3007 1.9901 2.1954 2.2273 2.3130 2.4465 2.5797 2.7599 2.8829 3.0224 3.1030 6.8409 6.8566 7.6417 7.6516 8.7767 8.7817 10.1255 10.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227-0.5518 ( 2508 PWs) bands (ev): -14.8489 -14.8487 -10.9883 -10.9867 -4.3611 -4.3521 -2.6512 -2.6371 -2.1052 -2.1037 -1.3850 -1.3830 -0.1779 -0.1606 0.5646 0.5795 2.0703 2.2265 2.2701 2.3339 2.4234 2.4840 2.9098 2.9698 3.0639 3.1484 6.8175 6.8386 7.9765 7.9843 8.5563 8.5635 8.9823 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5227-0.3257 ( 2505 PWs) bands (ev): -14.8644 -14.8643 -11.0213 -11.0197 -4.5379 -4.5293 -2.5407 -2.5288 -2.0366 -2.0355 -1.2606 -1.2603 -0.1363 -0.1210 0.6725 0.6921 2.0532 2.1951 2.2888 2.3951 2.5518 2.6047 2.9919 3.0420 3.1473 3.1907 6.9007 6.9203 8.1792 8.1897 8.3389 8.3404 8.5157 8.5253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796-0.2989 ( 2505 PWs) bands (ev): -14.8637 -14.8637 -11.0242 -11.0229 -4.5076 -4.5017 -2.6223 -2.6161 -2.0019 -2.0013 -1.2552 -1.2539 -0.1039 -0.0935 0.6892 0.6965 2.0360 2.1590 2.3394 2.4139 2.6355 2.6968 2.9776 2.9856 3.0777 3.0866 6.8217 6.8323 8.0110 8.0116 8.5428 8.5447 8.6011 8.6021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796-0.0728 ( 2499 PWs) bands (ev): -14.8713 -14.8712 -11.0639 -11.0623 -4.5224 -4.5162 -2.6173 -2.6121 -1.8591 -1.8582 -1.3052 -1.3021 0.0021 0.0143 0.5814 0.5964 2.0473 2.1606 2.3265 2.3847 2.7016 2.8052 2.9448 3.0274 3.1747 3.2785 7.0011 7.0100 7.9659 7.9712 8.4573 8.4643 9.0522 9.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796 0.1533 ( 2501 PWs) bands (ev): -14.8682 -14.8681 -11.0778 -11.0762 -4.4293 -4.4220 -2.7048 -2.6981 -1.8226 -1.8204 -1.3185 -1.3152 -0.0727 -0.0648 0.5458 0.5706 2.0989 2.1986 2.2641 2.3339 2.6273 2.6499 2.9683 3.0186 3.4327 3.5150 7.2542 7.2632 7.8256 7.8339 8.2927 8.2973 9.0113 9.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796 0.3794 ( 2512 PWs) bands (ev): -14.8563 -14.8563 -11.0578 -11.0566 -4.2573 -4.2497 -2.8543 -2.8469 -1.9462 -1.9439 -1.2655 -1.2647 -0.2553 -0.2537 0.5881 0.6088 2.1313 2.1986 2.2294 2.3091 2.5345 2.5466 2.9240 2.9691 3.5765 3.6213 7.3651 7.3706 7.5405 7.5446 8.2369 8.2438 8.7057 8.7157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796-1.2031 ( 2515 PWs) bands (ev): -14.8427 -14.8427 -11.0163 -11.0151 -4.0952 -4.0901 -2.9601 -2.9547 -1.9905 -1.9889 -1.4043 -1.4013 -0.2999 -0.2953 0.5099 0.5246 2.0910 2.1809 2.2530 2.3035 2.4245 2.5327 2.8901 2.9202 3.3534 3.4178 7.1907 7.1947 7.4705 7.4759 8.6250 8.6297 8.9796 8.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796-0.9771 ( 2518 PWs) bands (ev): -14.8353 -14.8352 -10.9776 -10.9758 -4.0851 -4.0798 -2.8977 -2.8901 -1.8953 -1.8909 -1.6984 -1.6949 -0.1468 -0.1356 0.3053 0.3220 1.9976 2.1777 2.2368 2.2751 2.4668 2.5791 2.7979 2.8887 3.0797 3.1671 6.9272 6.9358 7.5792 7.5814 8.7301 8.7337 10.0900 10.1008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796-0.7510 ( 2519 PWs) bands (ev): -14.8383 -14.8382 -10.9636 -10.9617 -4.2241 -4.2171 -2.7508 -2.7410 -1.9841 -1.9806 -1.6375 -1.6363 -0.0377 -0.0189 0.2922 0.3006 1.9846 2.1933 2.2239 2.3278 2.4510 2.5901 2.6783 2.8380 3.0188 3.1205 6.7536 6.7681 7.8286 7.8323 8.6503 8.6543 10.1452 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4796-0.5249 ( 2509 PWs) bands (ev): -14.8501 -14.8500 -10.9826 -10.9812 -4.3933 -4.3868 -2.6705 -2.6620 -2.0626 -2.0610 -1.3796 -1.3782 -0.1395 -0.1263 0.5884 0.5984 2.0705 2.2271 2.2711 2.3568 2.4650 2.5068 2.7758 2.9203 3.0332 3.1312 6.7351 6.7496 8.0790 8.0832 8.4996 8.5040 9.0413 9.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2767-0.3985 ( 2499 PWs) bands (ev): -14.8713 -14.8712 -11.0639 -11.0623 -4.5224 -4.5162 -2.6173 -2.6121 -1.8591 -1.8582 -1.3052 -1.3021 0.0021 0.0143 0.5814 0.5964 2.0473 2.1606 2.3265 2.3847 2.7016 2.8052 2.9448 3.0274 3.1747 3.2785 7.0011 7.0100 7.9659 7.9712 8.4573 8.4643 9.0522 9.0627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2767-0.1724 ( 2510 PWs) bands (ev): -14.8909 -14.8909 -11.1485 -11.1472 -4.5942 -4.5896 -2.6420 -2.6398 -1.6799 -1.6797 -1.1901 -1.1861 0.1478 0.1588 0.6039 0.6064 2.0559 2.1476 2.3497 2.3669 2.9972 3.0087 3.1883 3.2780 3.3516 3.3712 7.1535 7.1579 7.8810 7.8905 8.3023 8.3065 8.6484 8.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2767 0.0537 ( 2499 PWs) bands (ev): -14.8964 -14.8963 -11.1947 -11.1934 -4.5470 -4.5425 -2.7304 -2.7280 -1.5297 -1.5267 -1.1983 -1.1941 0.2012 0.2162 0.5405 0.5635 2.1133 2.1837 2.2968 2.3298 2.9572 2.9642 3.2069 3.2468 3.6977 3.7645 7.3909 7.3942 7.9022 7.9154 8.0862 8.0932 8.5454 8.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2767 0.2797 ( 2505 PWs) bands (ev): -14.8845 -14.8844 -11.1768 -11.1755 -4.3920 -4.3867 -2.8491 -2.8461 -1.6310 -1.6263 -1.1995 -1.1984 0.0580 0.0719 0.5478 0.5728 2.1742 2.1763 2.2397 2.2861 2.8584 2.8750 3.0488 3.0984 3.8651 3.9134 7.5296 7.5377 7.6539 7.6583 8.1626 8.1690 8.5451 8.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2767-1.3028 ( 2516 PWs) bands (ev): -14.8622 -14.8622 -11.1041 -11.1029 -4.1909 -4.1868 -2.9508 -2.9483 -1.8294 -1.8255 -1.3161 -1.3129 -0.0905 -0.0768 0.5158 0.5353 2.1074 2.1976 2.2444 2.2962 2.7240 2.7323 2.9436 2.9676 3.5504 3.6207 7.2159 7.2200 7.6783 7.6844 8.4801 8.4872 9.0335 9.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2767-1.0767 ( 2518 PWs) bands (ev): -14.8427 -14.8425 -11.0177 -11.0162 -4.0850 -4.0804 -2.9403 -2.9322 -1.9558 -1.9530 -1.5335 -1.5302 -0.1231 -0.1077 0.3950 0.4095 2.0570 2.1911 2.2607 2.3087 2.5377 2.6213 2.8438 2.9128 3.1482 3.2467 6.9366 6.9465 7.6223 7.6306 8.7455 8.7525 9.9912 10.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2767-0.8506 ( 2525 PWs) bands (ev): -14.8371 -14.8370 -10.9694 -10.9675 -4.1741 -4.1661 -2.7858 -2.7736 -1.9924 -1.9890 -1.6475 -1.6448 -0.0710 -0.0490 0.2953 0.3007 1.9901 2.1954 2.2273 2.3130 2.4465 2.5797 2.7599 2.8829 3.0224 3.1030 6.8409 6.8566 7.6417 7.6516 8.7767 8.7817 10.1255 10.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2767-0.6245 ( 2515 PWs) bands (ev): -14.8489 -14.8488 -10.9891 -10.9872 -4.3594 -4.3514 -2.6612 -2.6517 -1.9589 -1.9568 -1.5227 -1.5196 -0.0697 -0.0517 0.4210 0.4352 2.0272 2.2071 2.2888 2.3121 2.4507 2.4934 2.8280 2.9502 3.0688 3.1545 6.8921 6.9069 7.8261 7.8344 8.5889 8.5912 9.9438 9.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0737-0.4981 ( 2501 PWs) bands (ev): -14.8682 -14.8681 -11.0778 -11.0762 -4.4293 -4.4220 -2.7048 -2.6981 -1.8226 -1.8204 -1.3185 -1.3152 -0.0727 -0.0648 0.5458 0.5706 2.0989 2.1986 2.2641 2.3339 2.6273 2.6499 2.9683 3.0186 3.4327 3.5150 7.2542 7.2632 7.8256 7.8339 8.2927 8.2973 9.0113 9.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0737-0.2720 ( 2499 PWs) bands (ev): -14.8964 -14.8963 -11.1947 -11.1934 -4.5470 -4.5425 -2.7304 -2.7280 -1.5297 -1.5267 -1.1983 -1.1941 0.2012 0.2162 0.5405 0.5635 2.1133 2.1837 2.2968 2.3298 2.9572 2.9642 3.2069 3.2468 3.6977 3.7645 7.3909 7.3942 7.9022 7.9154 8.0862 8.0932 8.5454 8.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0737-0.0459 ( 2509 PWs) bands (ev): -14.9137 -14.9137 -11.2843 -11.2835 -4.5539 -4.5516 -2.8277 -2.8274 -1.2805 -1.2797 -1.1225 -1.1175 0.3858 0.4012 0.5185 0.5262 2.1527 2.1972 2.2886 2.3117 2.9625 2.9695 3.7790 3.8203 3.8710 3.8889 7.2304 7.2342 7.6908 7.6941 7.9875 7.9918 8.4240 8.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0737 0.1801 ( 2505 PWs) bands (ev): -14.9103 -14.9103 -11.2986 -11.2979 -4.4432 -4.4407 -2.9422 -2.9417 -1.2645 -1.2596 -1.1277 -1.1256 0.3584 0.3787 0.5026 0.5228 2.1817 2.2047 2.2439 2.2809 2.9303 2.9332 3.6810 3.6833 4.1241 4.1591 7.1707 7.1709 7.8465 7.8502 8.0652 8.0689 8.2402 8.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0737-1.4024 ( 2504 PWs) bands (ev): -14.8882 -14.8882 -11.2295 -11.2285 -4.2512 -4.2488 -3.0333 -3.0316 -1.5400 -1.5363 -1.1919 -1.1884 0.1857 0.2008 0.5085 0.5244 2.1259 2.1778 2.2508 2.2808 2.8979 2.9029 3.3654 3.3981 3.8198 3.8763 7.3018 7.3080 7.8165 7.8224 8.3239 8.3305 8.5347 8.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0737-1.1763 ( 2516 PWs) bands (ev): -14.8603 -14.8601 -11.1129 -11.1119 -4.0829 -4.0803 -3.0505 -3.0429 -1.8980 -1.8954 -1.3034 -1.2999 -0.0318 -0.0172 0.5177 0.5248 2.0905 2.1667 2.2744 2.3034 2.7883 2.8461 3.0096 3.0566 3.3818 3.4708 6.9450 6.9574 7.7749 7.7836 8.7279 8.7315 9.1280 9.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0737-0.9502 ( 2519 PWs) bands (ev): -14.8426 -14.8425 -11.0168 -11.0158 -4.0874 -4.0796 -2.9357 -2.9220 -2.1061 -2.1045 -1.3884 -1.3855 -0.2113 -0.1942 0.5215 0.5302 2.1009 2.1827 2.2703 2.3221 2.4968 2.5883 2.8943 2.9529 3.1845 3.2612 6.8771 6.8953 7.6342 7.6426 8.8531 8.8588 9.0341 9.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0737-0.7242 ( 2517 PWs) bands (ev): -14.8459 -14.8457 -11.0022 -11.0007 -4.2463 -4.2373 -2.7832 -2.7712 -2.0488 -2.0477 -1.3966 -1.3937 -0.2488 -0.2367 0.5323 0.5493 2.0800 2.2001 2.2783 2.3111 2.3948 2.4963 2.9173 2.9581 3.2204 3.2937 7.0511 7.0675 7.6198 7.6299 8.6399 8.6507 9.0003 9.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.5977 ( 2512 PWs) bands (ev): -14.8563 -14.8563 -11.0578 -11.0566 -4.2573 -4.2497 -2.8543 -2.8469 -1.9462 -1.9439 -1.2655 -1.2647 -0.2553 -0.2537 0.5881 0.6088 2.1313 2.1986 2.2294 2.3091 2.5345 2.5466 2.9240 2.9691 3.5765 3.6213 7.3651 7.3706 7.5405 7.5446 8.2369 8.2438 8.7057 8.7157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.3716 ( 2505 PWs) bands (ev): -14.8845 -14.8844 -11.1768 -11.1755 -4.3920 -4.3867 -2.8491 -2.8461 -1.6310 -1.6263 -1.1995 -1.1984 0.0580 0.0719 0.5478 0.5728 2.1742 2.1763 2.2397 2.2861 2.8584 2.8750 3.0488 3.0984 3.8651 3.9134 7.5296 7.5377 7.6539 7.6583 8.1626 8.1690 8.5451 8.5528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.1456 ( 2505 PWs) bands (ev): -14.9103 -14.9103 -11.2986 -11.2979 -4.4432 -4.4407 -2.9422 -2.9417 -1.2645 -1.2596 -1.1277 -1.1256 0.3584 0.3787 0.5026 0.5228 2.1817 2.2047 2.2439 2.2809 2.9303 2.9332 3.6810 3.6833 4.1241 4.1591 7.1707 7.1709 7.8465 7.8502 8.0652 8.0689 8.2402 8.2403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292 0.0805 ( 2506 PWs) bands (ev): -14.9188 -14.9188 -11.3558 -11.3558 -4.3879 -4.3879 -3.0590 -3.0590 -1.0986 -1.0986 -1.0874 -1.0817 0.4583 0.4847 0.4931 0.4931 2.2090 2.2090 2.2234 2.2711 2.9104 2.9104 4.1619 4.1972 4.2280 4.2280 6.6671 6.6671 8.0130 8.0130 8.0360 8.0445 8.1854 8.1854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-1.5020 ( 2502 PWs) bands (ev): -14.9054 -14.9053 -11.3190 -11.3184 -4.2443 -4.2432 -3.1459 -3.1446 -1.2761 -1.2747 -1.1166 -1.1131 0.3678 0.3689 0.4911 0.4933 2.1632 2.1848 2.2493 2.2516 2.8937 2.8948 3.9107 3.9480 4.0484 4.0546 7.2362 7.2387 7.6143 7.6220 8.0438 8.0485 8.5150 8.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-1.2759 ( 2517 PWs) bands (ev): -14.8777 -14.8776 -11.2059 -11.2051 -4.0772 -4.0765 -3.1653 -3.1600 -1.6928 -1.6895 -1.1851 -1.1822 0.1029 0.1153 0.5335 0.5354 2.1217 2.1590 2.2453 2.2787 2.8631 2.8731 3.3152 3.3428 3.7605 3.7783 7.0442 7.0560 7.8860 7.8901 8.3020 8.3030 8.8918 8.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-1.0498 ( 2521 PWs) bands (ev): -14.8517 -14.8515 -11.0784 -11.0781 -4.0100 -4.0046 -3.0869 -3.0760 -2.0432 -2.0406 -1.2562 -1.2540 -0.1878 -0.1713 0.5829 0.5829 2.1224 2.1671 2.2600 2.3087 2.6456 2.7178 2.9209 2.9767 3.5143 3.5258 6.8975 6.9156 7.6835 7.6867 8.4895 8.4923 8.9579 8.9700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1292-0.8238 ( 2526 PWs) bands (ev): -14.8427 -14.8426 -11.0152 -11.0147 -4.0977 -4.0896 -2.9576 -2.9460 -2.1098 -2.1089 -1.2888 -1.2875 -0.3569 -0.3458 0.6029 0.6125 2.1487 2.1612 2.2801 2.2864 2.4628 2.4689 2.8866 2.9377 3.4318 3.4501 7.0568 7.0735 7.5505 7.5538 8.3678 8.3730 8.8388 8.8391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914 0.0996 ( 2515 PWs) bands (ev): -14.8427 -14.8427 -11.0163 -11.0151 -4.0952 -4.0901 -2.9601 -2.9547 -1.9905 -1.9889 -1.4043 -1.4013 -0.2999 -0.2953 0.5099 0.5246 2.0910 2.1809 2.2530 2.3035 2.4245 2.5327 2.8901 2.9202 3.3534 3.4178 7.1907 7.1947 7.4705 7.4759 8.6250 8.6297 8.9796 8.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914 0.3257 ( 2516 PWs) bands (ev): -14.8622 -14.8622 -11.1041 -11.1029 -4.1909 -4.1868 -2.9508 -2.9483 -1.8294 -1.8255 -1.3161 -1.3129 -0.0905 -0.0768 0.5158 0.5353 2.1074 2.1976 2.2444 2.2962 2.7240 2.7323 2.9436 2.9676 3.5504 3.6207 7.2159 7.2200 7.6783 7.6844 8.4801 8.4872 9.0335 9.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914 0.5518 ( 2504 PWs) bands (ev): -14.8882 -14.8882 -11.2295 -11.2285 -4.2512 -4.2488 -3.0333 -3.0316 -1.5400 -1.5363 -1.1919 -1.1884 0.1857 0.2008 0.5085 0.5244 2.1259 2.1778 2.2508 2.2808 2.8979 2.9029 3.3654 3.3981 3.8198 3.8763 7.3018 7.3080 7.8165 7.8224 8.3239 8.3305 8.5347 8.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914 0.7778 ( 2502 PWs) bands (ev): -14.9054 -14.9053 -11.3190 -11.3184 -4.2443 -4.2432 -3.1459 -3.1446 -1.2761 -1.2747 -1.1166 -1.1131 0.3678 0.3689 0.4911 0.4933 2.1632 2.1848 2.2493 2.2516 2.8937 2.8948 3.9107 3.9480 4.0484 4.0546 7.2362 7.2387 7.6143 7.6220 8.0438 8.0485 8.5150 8.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914-0.8047 ( 2498 PWs) bands (ev): -14.9040 -14.9039 -11.3249 -11.3243 -4.1726 -4.1716 -3.2192 -3.2178 -1.2698 -1.2661 -1.1180 -1.1175 0.3518 0.3649 0.4835 0.4929 2.1855 2.1902 2.2190 2.2400 2.8812 2.8818 3.8537 3.8688 4.1708 4.1908 7.1929 7.1951 7.7947 7.7998 7.8205 7.8224 8.6644 8.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914-0.5786 ( 2514 PWs) bands (ev): -14.8848 -14.8847 -11.2438 -11.2429 -4.0736 -4.0732 -3.2132 -3.2094 -1.5476 -1.5438 -1.1892 -1.1866 0.1826 0.1968 0.4988 0.5049 2.1409 2.1882 2.2151 2.2596 2.8706 2.8742 3.4583 3.4931 3.8412 3.8938 7.3232 7.3360 7.6546 7.6591 8.2570 8.2636 8.8973 8.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914-0.3525 ( 2504 PWs) bands (ev): -14.8590 -14.8588 -11.1186 -11.1176 -4.0085 -4.0062 -3.1270 -3.1198 -1.8758 -1.8722 -1.3096 -1.3067 -0.0654 -0.0479 0.5063 0.5143 2.1100 2.1869 2.2430 2.2852 2.7660 2.8167 2.9797 3.0131 3.5126 3.5799 7.1987 7.2146 7.4455 7.4512 8.7750 8.7767 9.1555 9.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2914-0.1265 ( 2518 PWs) bands (ev): -14.8414 -14.8413 -11.0223 -11.0213 -4.0181 -4.0136 -3.0264 -3.0185 -2.0307 -2.0282 -1.4000 -1.3972 -0.2800 -0.2671 0.5059 0.5159 2.0984 2.1770 2.2531 2.3073 2.4692 2.5655 2.8826 2.9187 3.3366 3.3963 7.2282 7.2385 7.3027 7.3124 8.8083 8.8135 8.9854 8.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884 0.0000 ( 2518 PWs) bands (ev): -14.8353 -14.8352 -10.9776 -10.9758 -4.0851 -4.0798 -2.8977 -2.8901 -1.8953 -1.8909 -1.6984 -1.6949 -0.1468 -0.1356 0.3053 0.3220 1.9976 2.1777 2.2368 2.2751 2.4668 2.5791 2.7979 2.8887 3.0797 3.1671 6.9272 6.9358 7.5792 7.5814 8.7301 8.7337 10.0900 10.1008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884 0.2261 ( 2518 PWs) bands (ev): -14.8427 -14.8425 -11.0177 -11.0162 -4.0850 -4.0804 -2.9403 -2.9322 -1.9558 -1.9530 -1.5335 -1.5302 -0.1231 -0.1077 0.3950 0.4095 2.0570 2.1911 2.2607 2.3087 2.5377 2.6213 2.8438 2.9128 3.1482 3.2467 6.9366 6.9465 7.6223 7.6306 8.7455 8.7525 9.9912 10.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884 0.4521 ( 2516 PWs) bands (ev): -14.8603 -14.8601 -11.1129 -11.1119 -4.0829 -4.0803 -3.0505 -3.0429 -1.8980 -1.8954 -1.3034 -1.2999 -0.0318 -0.0172 0.5177 0.5248 2.0905 2.1667 2.2744 2.3034 2.7883 2.8461 3.0096 3.0566 3.3818 3.4708 6.9450 6.9574 7.7749 7.7836 8.7279 8.7315 9.1280 9.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884 0.6782 ( 2517 PWs) bands (ev): -14.8777 -14.8776 -11.2059 -11.2051 -4.0772 -4.0765 -3.1653 -3.1600 -1.6928 -1.6895 -1.1851 -1.1822 0.1029 0.1153 0.5335 0.5354 2.1217 2.1590 2.2453 2.2787 2.8631 2.8731 3.3152 3.3428 3.7605 3.7783 7.0442 7.0560 7.8860 7.8901 8.3020 8.3030 8.8918 8.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884-0.9043 ( 2514 PWs) bands (ev): -14.8848 -14.8847 -11.2438 -11.2429 -4.0736 -4.0732 -3.2132 -3.2094 -1.5476 -1.5438 -1.1892 -1.1866 0.1826 0.1968 0.4988 0.5049 2.1409 2.1882 2.2151 2.2596 2.8706 2.8742 3.4583 3.4931 3.8412 3.8938 7.3232 7.3360 7.6546 7.6591 8.2570 8.2636 8.8973 8.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884-0.6782 ( 2517 PWs) bands (ev): -14.8777 -14.8776 -11.2059 -11.2051 -4.0772 -4.0765 -3.1653 -3.1600 -1.6928 -1.6895 -1.1851 -1.1822 0.1029 0.1153 0.5335 0.5354 2.1217 2.1590 2.2453 2.2787 2.8631 2.8731 3.3152 3.3428 3.7605 3.7783 7.0442 7.0560 7.8860 7.8901 8.3020 8.3030 8.8918 8.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884-0.4521 ( 2516 PWs) bands (ev): -14.8603 -14.8601 -11.1129 -11.1119 -4.0829 -4.0803 -3.0505 -3.0429 -1.8980 -1.8954 -1.3034 -1.2999 -0.0318 -0.0172 0.5177 0.5248 2.0905 2.1667 2.2744 2.3034 2.7883 2.8461 3.0096 3.0566 3.3818 3.4708 6.9450 6.9574 7.7749 7.7836 8.7279 8.7315 9.1280 9.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.0884-0.2261 ( 2518 PWs) bands (ev): -14.8427 -14.8425 -11.0177 -11.0162 -4.0850 -4.0804 -2.9403 -2.9322 -1.9558 -1.9530 -1.5335 -1.5302 -0.1231 -0.1077 0.3950 0.4095 2.0570 2.1911 2.2607 2.3087 2.5377 2.6213 2.8438 2.9128 3.1482 3.2467 6.9366 6.9465 7.6223 7.6306 8.7455 8.7525 9.9912 10.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855-0.0996 ( 2519 PWs) bands (ev): -14.8383 -14.8382 -10.9636 -10.9617 -4.2241 -4.2171 -2.7508 -2.7410 -1.9841 -1.9806 -1.6375 -1.6363 -0.0377 -0.0189 0.2922 0.3006 1.9846 2.1933 2.2239 2.3278 2.4510 2.5901 2.6783 2.8380 3.0188 3.1205 6.7536 6.7681 7.8286 7.8323 8.6503 8.6543 10.1452 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855 0.1265 ( 2525 PWs) bands (ev): -14.8371 -14.8370 -10.9694 -10.9675 -4.1741 -4.1661 -2.7858 -2.7736 -1.9924 -1.9890 -1.6475 -1.6448 -0.0710 -0.0490 0.2953 0.3007 1.9901 2.1954 2.2273 2.3130 2.4465 2.5797 2.7599 2.8829 3.0224 3.1030 6.8409 6.8566 7.6417 7.6516 8.7767 8.7817 10.1255 10.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855 0.3525 ( 2519 PWs) bands (ev): -14.8426 -14.8425 -11.0168 -11.0158 -4.0874 -4.0796 -2.9357 -2.9220 -2.1061 -2.1045 -1.3884 -1.3855 -0.2113 -0.1942 0.5215 0.5302 2.1009 2.1827 2.2703 2.3221 2.4968 2.5883 2.8943 2.9529 3.1845 3.2612 6.8771 6.8953 7.6342 7.6426 8.8531 8.8588 9.0341 9.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855 0.5786 ( 2521 PWs) bands (ev): -14.8517 -14.8515 -11.0784 -11.0781 -4.0100 -4.0046 -3.0869 -3.0760 -2.0432 -2.0406 -1.2562 -1.2540 -0.1878 -0.1713 0.5829 0.5829 2.1224 2.1671 2.2600 2.3087 2.6456 2.7178 2.9209 2.9767 3.5143 3.5258 6.8975 6.9156 7.6835 7.6867 8.4895 8.4923 8.9579 8.9700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855-1.0039 ( 2504 PWs) bands (ev): -14.8590 -14.8588 -11.1186 -11.1176 -4.0085 -4.0062 -3.1270 -3.1198 -1.8758 -1.8722 -1.3096 -1.3067 -0.0654 -0.0479 0.5063 0.5143 2.1100 2.1869 2.2430 2.2852 2.7660 2.8167 2.9797 3.0131 3.5125 3.5799 7.1987 7.2146 7.4455 7.4512 8.7750 8.7767 9.1555 9.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855-0.7778 ( 2516 PWs) bands (ev): -14.8603 -14.8601 -11.1129 -11.1119 -4.0829 -4.0803 -3.0505 -3.0429 -1.8980 -1.8954 -1.3034 -1.2999 -0.0318 -0.0172 0.5177 0.5248 2.0905 2.1667 2.2744 2.3034 2.7883 2.8461 3.0096 3.0566 3.3818 3.4708 6.9450 6.9574 7.7749 7.7836 8.7279 8.7315 9.1280 9.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855-0.5518 ( 2516 PWs) bands (ev): -14.8548 -14.8546 -11.0646 -11.0643 -4.1682 -4.1647 -2.9288 -2.9194 -2.0693 -2.0680 -1.2522 -1.2491 -0.1261 -0.1137 0.6167 0.6228 2.0886 2.1517 2.3061 2.3421 2.6779 2.7592 2.9828 3.0294 3.2804 3.2852 6.6890 6.7048 8.1094 8.1143 8.5062 8.5096 8.6809 8.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.8855-0.3257 ( 2512 PWs) bands (ev): -14.8457 -14.8455 -11.0029 -11.0018 -4.2214 -4.2163 -2.8202 -2.8103 -2.1028 -2.1014 -1.3793 -1.3766 -0.1567 -0.1440 0.5519 0.5634 2.0958 2.1885 2.2843 2.3467 2.4968 2.5933 2.8479 2.9453 3.0445 3.1715 6.6902 6.7056 8.0329 8.0405 8.6053 8.6116 9.0280 9.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826-0.1992 ( 2509 PWs) bands (ev): -14.8501 -14.8500 -10.9826 -10.9812 -4.3933 -4.3868 -2.6705 -2.6620 -2.0626 -2.0610 -1.3796 -1.3782 -0.1395 -0.1263 0.5884 0.5984 2.0705 2.2271 2.2711 2.3568 2.4650 2.5068 2.7758 2.9203 3.0332 3.1312 6.7351 6.7496 8.0790 8.0832 8.4996 8.5040 9.0413 9.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826 0.0268 ( 2515 PWs) bands (ev): -14.8489 -14.8488 -10.9891 -10.9872 -4.3594 -4.3514 -2.6612 -2.6517 -1.9589 -1.9568 -1.5227 -1.5196 -0.0697 -0.0517 0.4210 0.4352 2.0272 2.2071 2.2888 2.3121 2.4507 2.4934 2.8280 2.9502 3.0688 3.1545 6.8921 6.9069 7.8261 7.8344 8.5889 8.5912 9.9438 9.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826 0.2529 ( 2517 PWs) bands (ev): -14.8459 -14.8457 -11.0022 -11.0007 -4.2463 -4.2373 -2.7832 -2.7712 -2.0488 -2.0477 -1.3966 -1.3937 -0.2488 -0.2367 0.5323 0.5493 2.0800 2.2001 2.2783 2.3111 2.3948 2.4963 2.9173 2.9581 3.2204 3.2937 7.0511 7.0675 7.6198 7.6299 8.6399 8.6507 9.0003 9.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826 0.4790 ( 2526 PWs) bands (ev): -14.8427 -14.8426 -11.0152 -11.0147 -4.0977 -4.0896 -2.9576 -2.9460 -2.1098 -2.1089 -1.2888 -1.2875 -0.3569 -0.3458 0.6029 0.6125 2.1487 2.1612 2.2801 2.2864 2.4628 2.4689 2.8866 2.9377 3.4318 3.4501 7.0568 7.0735 7.5505 7.5538 8.3678 8.3730 8.8388 8.8391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826-1.1035 ( 2518 PWs) bands (ev): -14.8414 -14.8413 -11.0223 -11.0213 -4.0181 -4.0136 -3.0264 -3.0185 -2.0307 -2.0282 -1.4000 -1.3972 -0.2800 -0.2671 0.5059 0.5159 2.0984 2.1770 2.2531 2.3073 2.4692 2.5655 2.8826 2.9187 3.3366 3.3963 7.2282 7.2385 7.3027 7.3124 8.8083 8.8135 8.9854 8.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826-0.8774 ( 2518 PWs) bands (ev): -14.8427 -14.8425 -11.0177 -11.0162 -4.0850 -4.0804 -2.9403 -2.9322 -1.9558 -1.9530 -1.5335 -1.5302 -0.1231 -0.1077 0.3950 0.4095 2.0570 2.1911 2.2607 2.3087 2.5377 2.6213 2.8438 2.9128 3.1482 3.2467 6.9366 6.9465 7.6223 7.6306 8.7455 8.7525 9.9912 10.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826-0.6514 ( 2512 PWs) bands (ev): -14.8457 -14.8455 -11.0029 -11.0018 -4.2214 -4.2163 -2.8202 -2.8103 -2.1028 -2.1014 -1.3793 -1.3766 -0.1567 -0.1440 0.5519 0.5634 2.0958 2.1885 2.2843 2.3467 2.4968 2.5933 2.8479 2.9453 3.0445 3.1715 6.6902 6.7056 8.0329 8.0405 8.6053 8.6116 9.0280 9.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.6826-0.4253 ( 2503 PWs) bands (ev): -14.8487 -14.8486 -10.9877 -10.9872 -4.3406 -4.3351 -2.7415 -2.7319 -2.1465 -2.1464 -1.2808 -1.2795 -0.2156 -0.2040 0.6940 0.7052 2.1600 2.1929 2.3165 2.3348 2.4688 2.4825 2.9280 2.9378 3.0502 3.0717 6.6455 6.6617 8.2399 8.2474 8.3794 8.3816 8.5704 8.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6395 0.3985 ( 2504 PWs) bands (ev): -14.8499 -14.8499 -10.9817 -10.9817 -4.3761 -4.3761 -2.7483 -2.7483 -2.0954 -2.0954 -1.2785 -1.2785 -0.1960 -0.1960 0.7206 0.7206 2.1789 2.1789 2.3308 2.3308 2.4890 2.4890 2.8563 2.8563 3.0573 3.0573 6.6519 6.6519 8.0748 8.0748 8.5617 8.5617 8.5746 8.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6395 0.6245 ( 2508 PWs) bands (ev): -14.8487 -14.8486 -10.9887 -10.9875 -4.3383 -4.3351 -2.7424 -2.7397 -2.0489 -2.0471 -1.3781 -1.3762 -0.1330 -0.1279 0.5824 0.5927 2.0825 2.2012 2.2933 2.3654 2.4815 2.5529 2.7563 2.8784 3.0490 3.1462 6.7028 6.7059 8.0727 8.0751 8.5268 8.5302 9.0635 9.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6395 0.8506 ( 2515 PWs) bands (ev): -14.8458 -14.8457 -11.0034 -11.0018 -4.2322 -4.2268 -2.8054 -2.8000 -1.9272 -1.9249 -1.5329 -1.5295 -0.1062 -0.0962 0.4081 0.4274 2.0426 2.1986 2.2715 2.3226 2.4613 2.5603 2.8322 2.9221 3.1241 3.2257 6.8968 6.9004 7.8095 7.8153 8.5788 8.5806 9.9636 9.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6395 1.0767 ( 2515 PWs) bands (ev): -14.8427 -14.8427 -11.0163 -11.0151 -4.0952 -4.0901 -2.9601 -2.9547 -1.9905 -1.9889 -1.4043 -1.4013 -0.2999 -0.2953 0.5099 0.5246 2.0910 2.1809 2.2530 2.3035 2.4245 2.5327 2.8901 2.9202 3.3534 3.4178 7.1907 7.1947 7.4705 7.4759 8.6250 8.6297 8.9796 8.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.6395-0.5058 ( 2536 PWs) bands (ev): -14.8414 -14.8414 -11.0207 -11.0207 -4.0193 -4.0193 -3.0519 -3.0519 -2.0527 -2.0527 -1.2899 -1.2899 -0.3988 -0.3988 0.5903 0.5903 2.1493 2.1493 2.2702 2.2702 2.4679 2.4679 2.8946 2.8946 3.5398 3.5398 7.2515 7.2515 7.3865 7.3865 8.4101 8.4101 8.7054 8.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424 0.2989 ( 2508 PWs) bands (ev): -14.8487 -14.8486 -10.9887 -10.9875 -4.3383 -4.3351 -2.7424 -2.7397 -2.0489 -2.0471 -1.3781 -1.3762 -0.1330 -0.1279 0.5824 0.5927 2.0825 2.2012 2.2933 2.3654 2.4815 2.5529 2.7563 2.8784 3.0490 3.1462 6.7028 6.7059 8.0727 8.0751 8.5268 8.5302 9.0635 9.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424 0.5249 ( 2509 PWs) bands (ev): -14.8597 -14.8597 -11.0422 -11.0415 -4.3674 -4.3658 -2.7584 -2.7568 -2.0244 -2.0232 -1.2519 -1.2491 -0.0967 -0.0951 0.6640 0.6677 2.0524 2.1433 2.3472 2.3860 2.6872 2.7558 3.0007 3.0129 3.0923 3.1165 6.7130 6.7182 8.2035 8.2085 8.4967 8.5012 8.5494 8.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424 0.7510 ( 2518 PWs) bands (ev): -14.8654 -14.8653 -11.0904 -11.0891 -4.3150 -4.3118 -2.8259 -2.8233 -1.8763 -1.8745 -1.3018 -1.2980 -0.0098 -0.0014 0.5462 0.5613 2.0612 2.1532 2.3172 2.3422 2.7976 2.8467 2.9537 2.9988 3.2756 3.3810 6.8999 6.9042 8.1442 8.1507 8.3753 8.3814 9.0539 9.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424 0.9771 ( 2516 PWs) bands (ev): -14.8622 -14.8622 -11.1041 -11.1029 -4.1909 -4.1868 -2.9508 -2.9483 -1.8294 -1.8255 -1.3161 -1.3129 -0.0905 -0.0768 0.5158 0.5353 2.1074 2.1976 2.2444 2.2962 2.7240 2.7323 2.9436 2.9676 3.5504 3.6207 7.2159 7.2200 7.6783 7.6844 8.4801 8.4872 9.0335 9.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424-0.6054 ( 2511 PWs) bands (ev): -14.8523 -14.8522 -11.0756 -11.0749 -4.0518 -4.0502 -3.0582 -3.0568 -1.9686 -1.9650 -1.2613 -1.2609 -0.2519 -0.2395 0.5693 0.5801 2.1410 2.1832 2.2283 2.2916 2.5996 2.6270 2.9194 2.9225 3.6429 3.6710 7.2319 7.2439 7.4518 7.4523 8.4596 8.4643 8.7481 8.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424-0.3794 ( 2518 PWs) bands (ev): -14.8414 -14.8413 -11.0223 -11.0213 -4.0181 -4.0136 -3.0264 -3.0185 -2.0307 -2.0282 -1.4000 -1.3972 -0.2800 -0.2671 0.5059 0.5159 2.0984 2.1770 2.2531 2.3073 2.4692 2.5655 2.8826 2.9187 3.3366 3.3963 7.2282 7.2385 7.3027 7.3124 8.8083 8.8135 8.9854 8.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424-0.1533 ( 2526 PWs) bands (ev): -14.8358 -14.8357 -10.9752 -10.9733 -4.1141 -4.1071 -2.8585 -2.8485 -1.9355 -1.9315 -1.6797 -1.6764 -0.1206 -0.1031 0.3011 0.3135 1.9954 2.1871 2.2334 2.2912 2.4553 2.5700 2.8029 2.8924 3.0643 3.1271 6.9701 6.9748 7.4717 7.4858 8.8242 8.8289 10.1058 10.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.8424 0.0728 ( 2518 PWs) bands (ev): -14.8388 -14.8388 -10.9612 -10.9593 -4.2423 -4.2365 -2.7478 -2.7412 -1.9562 -1.9523 -1.6455 -1.6444 -0.0267 -0.0102 0.2924 0.3015 1.9823 2.1968 2.2206 2.3449 2.4462 2.5532 2.6690 2.8158 3.0319 3.1239 6.7750 6.7791 7.7721 7.7809 8.6953 8.6968 10.1563 10.1732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454 0.1992 ( 2515 PWs) bands (ev): -14.8458 -14.8457 -11.0034 -11.0018 -4.2322 -4.2268 -2.8054 -2.8000 -1.9272 -1.9249 -1.5329 -1.5295 -0.1062 -0.0962 0.4081 0.4274 2.0426 2.1986 2.2715 2.3226 2.4613 2.5603 2.8322 2.9221 3.1241 3.2257 6.8968 6.9004 7.8095 7.8153 8.5788 8.5806 9.9636 9.9818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454 0.4253 ( 2518 PWs) bands (ev): -14.8654 -14.8653 -11.0904 -11.0891 -4.3150 -4.3118 -2.8259 -2.8233 -1.8763 -1.8745 -1.3018 -1.2980 -0.0098 -0.0014 0.5462 0.5613 2.0612 2.1532 2.3172 2.3422 2.7976 2.8467 2.9537 2.9988 3.2756 3.3810 6.8999 6.9042 8.1442 8.1507 8.3753 8.3814 9.0539 9.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454 0.6514 ( 2506 PWs) bands (ev): -14.8829 -14.8828 -11.1834 -11.1824 -4.3252 -4.3233 -2.9148 -2.9127 -1.6949 -1.6933 -1.1848 -1.1805 0.1360 0.1371 0.5613 0.5664 2.0776 2.1417 2.3046 2.3204 2.9149 2.9289 3.3231 3.3796 3.5306 3.5445 7.0058 7.0111 8.2648 8.2759 8.3068 8.3125 8.4013 8.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454 0.8774 ( 2504 PWs) bands (ev): -14.8882 -14.8882 -11.2295 -11.2285 -4.2512 -4.2488 -3.0333 -3.0316 -1.5400 -1.5363 -1.1919 -1.1884 0.1857 0.2008 0.5085 0.5244 2.1259 2.1778 2.2508 2.2808 2.8979 2.9029 3.3654 3.3981 3.8198 3.8763 7.3018 7.3080 7.8165 7.8224 8.3239 8.3305 8.5347 8.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454-0.7050 ( 2516 PWs) bands (ev): -14.8783 -14.8782 -11.2032 -11.2023 -4.1181 -4.1163 -3.1255 -3.1235 -1.6611 -1.6563 -1.1908 -1.1901 0.0681 0.0857 0.5261 0.5402 2.1634 2.1801 2.2098 2.2613 2.8621 2.8634 3.1824 3.2052 3.9052 3.9384 7.2807 7.2939 7.6211 7.6215 8.3640 8.3644 8.7612 8.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454-0.4790 ( 2504 PWs) bands (ev): -14.8590 -14.8588 -11.1186 -11.1176 -4.0085 -4.0062 -3.1270 -3.1198 -1.8758 -1.8722 -1.3096 -1.3067 -0.0654 -0.0479 0.5063 0.5143 2.1100 2.1869 2.2430 2.2852 2.7660 2.8167 2.9797 3.0131 3.5126 3.5799 7.1987 7.2146 7.4455 7.4512 8.7750 8.7767 9.1555 9.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454-0.2529 ( 2518 PWs) bands (ev): -14.8414 -14.8412 -11.0236 -11.0221 -4.0156 -4.0092 -2.9999 -2.9882 -1.9793 -1.9765 -1.5345 -1.5313 -0.1223 -0.1028 0.3913 0.3963 2.0627 2.1904 2.2601 2.3032 2.5706 2.6410 2.8642 2.9228 3.1486 3.2249 7.1631 7.1639 7.2658 7.2835 8.9291 8.9355 10.0172 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0454-0.0268 ( 2526 PWs) bands (ev): -14.8358 -14.8357 -10.9752 -10.9733 -4.1141 -4.1071 -2.8585 -2.8485 -1.9355 -1.9315 -1.6797 -1.6764 -0.1206 -0.1031 0.3011 0.3135 1.9954 2.1871 2.2334 2.2912 2.4553 2.5700 2.8029 2.8924 3.0643 3.1271 6.9701 6.9748 7.4717 7.4858 8.8242 8.8289 10.1058 10.1181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483 0.0996 ( 2515 PWs) bands (ev): -14.8427 -14.8427 -11.0163 -11.0151 -4.0952 -4.0901 -2.9601 -2.9547 -1.9905 -1.9889 -1.4043 -1.4013 -0.2999 -0.2953 0.5099 0.5246 2.0910 2.1809 2.2530 2.3035 2.4245 2.5327 2.8901 2.9202 3.3534 3.4178 7.1907 7.1947 7.4705 7.4759 8.6250 8.6297 8.9796 8.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483 0.3257 ( 2516 PWs) bands (ev): -14.8622 -14.8622 -11.1041 -11.1029 -4.1909 -4.1868 -2.9508 -2.9483 -1.8294 -1.8255 -1.3161 -1.3129 -0.0905 -0.0768 0.5158 0.5353 2.1074 2.1976 2.2444 2.2962 2.7240 2.7323 2.9436 2.9676 3.5504 3.6207 7.2159 7.2200 7.6783 7.6844 8.4801 8.4872 9.0335 9.0415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483 0.5518 ( 2504 PWs) bands (ev): -14.8882 -14.8882 -11.2295 -11.2285 -4.2512 -4.2488 -3.0333 -3.0316 -1.5400 -1.5363 -1.1919 -1.1884 0.1857 0.2008 0.5085 0.5244 2.1259 2.1778 2.2508 2.2808 2.8979 2.9029 3.3654 3.3981 3.8198 3.8763 7.3018 7.3080 7.8165 7.8224 8.3239 8.3305 8.5347 8.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483 0.7778 ( 2502 PWs) bands (ev): -14.9054 -14.9053 -11.3190 -11.3184 -4.2443 -4.2432 -3.1459 -3.1446 -1.2761 -1.2747 -1.1166 -1.1131 0.3678 0.3689 0.4911 0.4933 2.1632 2.1848 2.2493 2.2516 2.8937 2.8948 3.9107 3.9480 4.0484 4.0546 7.2362 7.2387 7.6143 7.6220 8.0438 8.0485 8.5150 8.5187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483-0.8047 ( 2498 PWs) bands (ev): -14.9040 -14.9039 -11.3249 -11.3243 -4.1726 -4.1716 -3.2192 -3.2178 -1.2698 -1.2661 -1.1180 -1.1175 0.3518 0.3649 0.4835 0.4929 2.1855 2.1902 2.2190 2.2400 2.8812 2.8818 3.8537 3.8688 4.1708 4.1908 7.1929 7.1951 7.7947 7.7998 7.8205 7.8224 8.6644 8.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483-0.5786 ( 2514 PWs) bands (ev): -14.8848 -14.8847 -11.2438 -11.2429 -4.0736 -4.0732 -3.2132 -3.2094 -1.5476 -1.5438 -1.1892 -1.1866 0.1826 0.1968 0.4988 0.5049 2.1409 2.1882 2.2151 2.2596 2.8706 2.8742 3.4583 3.4931 3.8412 3.8938 7.3232 7.3360 7.6546 7.6591 8.2570 8.2636 8.8973 8.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483-0.3525 ( 2504 PWs) bands (ev): -14.8590 -14.8588 -11.1186 -11.1176 -4.0085 -4.0062 -3.1270 -3.1198 -1.8758 -1.8722 -1.3096 -1.3067 -0.0654 -0.0479 0.5063 0.5143 2.1100 2.1869 2.2430 2.2852 2.7660 2.8167 2.9797 3.0131 3.5126 3.5799 7.1987 7.2146 7.4455 7.4512 8.7750 8.7767 9.1555 9.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.2483-0.1265 ( 2518 PWs) bands (ev): -14.8414 -14.8413 -11.0223 -11.0213 -4.0181 -4.0136 -3.0264 -3.0185 -2.0307 -2.0282 -1.4000 -1.3972 -0.2800 -0.2671 0.5059 0.5159 2.0984 2.1770 2.2531 2.3073 2.4692 2.5655 2.8826 2.9187 3.3366 3.3963 7.2282 7.2385 7.3027 7.3124 8.8083 8.8135 8.9854 8.9999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1723 0.7969 ( 2536 PWs) bands (ev): -14.8414 -14.8414 -11.0207 -11.0207 -4.0193 -4.0193 -3.0519 -3.0519 -2.0527 -2.0527 -1.2899 -1.2899 -0.3988 -0.3988 0.5903 0.5903 2.1493 2.1493 2.2702 2.2702 2.4679 2.4679 2.8946 2.8946 3.5398 3.5398 7.2515 7.2515 7.3865 7.3865 8.4101 8.4101 8.7054 8.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1723 1.0230 ( 2511 PWs) bands (ev): -14.8523 -14.8522 -11.0756 -11.0749 -4.0518 -4.0502 -3.0582 -3.0568 -1.9686 -1.9650 -1.2613 -1.2609 -0.2519 -0.2395 0.5693 0.5801 2.1410 2.1832 2.2283 2.2916 2.5996 2.6270 2.9194 2.9225 3.6429 3.6710 7.2319 7.2439 7.4518 7.4523 8.4596 8.4643 8.7481 8.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1723 1.2491 ( 2516 PWs) bands (ev): -14.8783 -14.8782 -11.2032 -11.2023 -4.1181 -4.1163 -3.1255 -3.1235 -1.6611 -1.6563 -1.1908 -1.1901 0.0681 0.0857 0.5261 0.5402 2.1634 2.1801 2.2098 2.2613 2.8621 2.8634 3.1824 3.2052 3.9052 3.9384 7.2807 7.2939 7.6211 7.6215 8.3640 8.3644 8.7612 8.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1723 1.4752 ( 2498 PWs) bands (ev): -14.9040 -14.9039 -11.3249 -11.3243 -4.1726 -4.1716 -3.2192 -3.2178 -1.2698 -1.2661 -1.1180 -1.1175 0.3518 0.3649 0.4835 0.4929 2.1855 2.1902 2.2190 2.2400 2.8812 2.8818 3.8537 3.8688 4.1708 4.1908 7.1929 7.1951 7.7947 7.7998 7.8205 7.8224 8.6644 8.6703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1723-0.1073 ( 2482 PWs) bands (ev): -14.9144 -14.9144 -11.3736 -11.3736 -4.1919 -4.1919 -3.2595 -3.2595 -1.0943 -1.0943 -1.0805 -1.0805 0.4591 0.4591 0.4774 0.4774 2.1992 2.1992 2.2294 2.2294 2.8761 2.8761 4.2657 4.2657 4.3092 4.3092 6.6706 6.6706 7.8824 7.8824 7.9118 7.9118 8.5781 8.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4807 ev ! total energy = -176.50529559 Ry Harris-Foulkes estimate = -176.50529559 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.67637747 Ry hartree contribution = 67.26623681 Ry xc contribution = -59.99686790 Ry ewald contribution = -89.09828702 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CuCSN.save init_run : 23.04s CPU 12.08s WALL ( 1 calls) electrons : 501.34s CPU 261.23s WALL ( 1 calls) Called by init_run: wfcinit : 21.76s CPU 11.35s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 419.70s CPU 218.67s WALL ( 9 calls) sum_band : 79.74s CPU 41.48s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.09s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.15s CPU 0.09s WALL ( 10 calls) newd : 1.61s CPU 0.89s WALL ( 10 calls) mix_rho : 0.07s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.19s CPU 0.64s WALL ( 4940 calls) cegterg : 410.35s CPU 213.83s WALL ( 2340 calls) Called by sum_band: sum_band:bec : 17.49s CPU 8.76s WALL ( 2340 calls) addusdens : 0.77s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 325.94s CPU 170.98s WALL ( 8169 calls) s_psi : 9.83s CPU 5.07s WALL ( 8169 calls) g_psi : 0.22s CPU 0.13s WALL ( 5569 calls) cdiaghg : 76.26s CPU 38.82s WALL ( 7909 calls) cegterg:over : 6.58s CPU 3.31s WALL ( 5569 calls) cegterg:upda : 4.54s CPU 2.31s WALL ( 5569 calls) cegterg:last : 1.94s CPU 1.08s WALL ( 2340 calls) cdiaghg:chol : 3.89s CPU 2.19s WALL ( 7909 calls) cdiaghg:inve : 1.31s CPU 0.65s WALL ( 7909 calls) cdiaghg:para : 4.62s CPU 2.35s WALL ( 15818 calls) Called by h_psi: h_psi:vloc : 304.80s CPU 160.12s WALL ( 8169 calls) h_psi:vnl : 20.84s CPU 10.71s WALL ( 8169 calls) add_vuspsi : 12.59s CPU 6.39s WALL ( 8169 calls) General routines calbec : 10.96s CPU 5.74s WALL ( 10509 calls) fft : 0.34s CPU 0.19s WALL ( 294 calls) ffts : 0.08s CPU 0.03s WALL ( 76 calls) fftw : 337.50s CPU 177.42s WALL ( 1023256 calls) interpolate : 0.12s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 154.16s CPU 80.85s WALL ( 1023626 calls) PWSCF : 8m53.08s CPU 4m47.64s WALL This run was terminated on: 2:39: 0 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=