Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:51 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 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 44 25 8 1421 592 111 Max 45 26 9 1426 613 113 Sum 1617 913 299 51267 21635 4027 bravais-lattice index = 14 lattice parameter (alat) = 7.0392 a.u. unit-cell volume = 513.3845 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 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)= 7.039229 celldm(2)= 1.281342 celldm(3)= 1.325101 celldm(4)= -0.292872 celldm(5)= -0.296208 celldm(6)= -0.200565 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.256992 1.255306 0.000000 ) a(3) = ( -0.392506 -0.476490 1.172514 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.204725 0.417953 ) b(2) = ( 0.000000 0.796619 0.323733 ) b(3) = ( 0.000000 0.000000 0.852869 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 H 1.00 1.00790 H( 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= 148 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1421448), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2842895), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 -0.4264343), wk = 0.0034722 k( 5) = ( 0.0000000 0.1327698 0.0539555), wk = 0.0069444 k( 6) = ( 0.0000000 0.1327698 0.1961002), wk = 0.0069444 k( 7) = ( 0.0000000 0.1327698 0.3382450), wk = 0.0069444 k( 8) = ( 0.0000000 0.1327698 -0.3724788), wk = 0.0069444 k( 9) = ( 0.0000000 0.1327698 -0.2303341), wk = 0.0069444 k( 10) = ( 0.0000000 0.1327698 -0.0881893), wk = 0.0069444 k( 11) = ( 0.0000000 0.2655395 0.1079109), wk = 0.0069444 k( 12) = ( 0.0000000 0.2655395 0.2500557), wk = 0.0069444 k( 13) = ( 0.0000000 0.2655395 0.3922005), wk = 0.0069444 k( 14) = ( 0.0000000 0.2655395 -0.3185234), wk = 0.0069444 k( 15) = ( 0.0000000 0.2655395 -0.1763786), wk = 0.0069444 k( 16) = ( 0.0000000 0.2655395 -0.0342338), wk = 0.0069444 k( 17) = ( 0.0000000 -0.3983093 -0.1618664), wk = 0.0034722 k( 18) = ( 0.0000000 -0.3983093 -0.0197216), wk = 0.0069444 k( 19) = ( 0.0000000 -0.3983093 0.1224231), wk = 0.0069444 k( 20) = ( 0.0000000 -0.3983093 -0.5883007), wk = 0.0034722 k( 21) = ( 0.1250000 0.0255906 0.0522441), wk = 0.0069444 k( 22) = ( 0.1250000 0.0255906 0.1943888), wk = 0.0069444 k( 23) = ( 0.1250000 0.0255906 0.3365336), wk = 0.0069444 k( 24) = ( 0.1250000 0.0255906 -0.3741902), wk = 0.0069444 k( 25) = ( 0.1250000 0.0255906 -0.2320455), wk = 0.0069444 k( 26) = ( 0.1250000 0.0255906 -0.0899007), wk = 0.0069444 k( 27) = ( 0.1250000 0.1583604 0.1061995), wk = 0.0069444 k( 28) = ( 0.1250000 0.1583604 0.2483443), wk = 0.0069444 k( 29) = ( 0.1250000 0.1583604 0.3904891), wk = 0.0069444 k( 30) = ( 0.1250000 0.1583604 -0.3202348), wk = 0.0069444 k( 31) = ( 0.1250000 0.1583604 -0.1780900), wk = 0.0069444 k( 32) = ( 0.1250000 0.1583604 -0.0359452), wk = 0.0069444 k( 33) = ( 0.1250000 0.2911301 0.1601550), wk = 0.0069444 k( 34) = ( 0.1250000 0.2911301 0.3022998), wk = 0.0069444 k( 35) = ( 0.1250000 0.2911301 0.4444446), wk = 0.0069444 k( 36) = ( 0.1250000 0.2911301 -0.2662793), wk = 0.0069444 k( 37) = ( 0.1250000 0.2911301 -0.1241345), wk = 0.0069444 k( 38) = ( 0.1250000 0.2911301 0.0180102), wk = 0.0069444 k( 39) = ( 0.1250000 -0.3727187 -0.1096223), wk = 0.0069444 k( 40) = ( 0.1250000 -0.3727187 0.0325225), wk = 0.0069444 k( 41) = ( 0.1250000 -0.3727187 0.1746672), wk = 0.0069444 k( 42) = ( 0.1250000 -0.3727187 -0.5360566), wk = 0.0069444 k( 43) = ( 0.1250000 -0.3727187 -0.3939119), wk = 0.0069444 k( 44) = ( 0.1250000 -0.3727187 -0.2517671), wk = 0.0069444 k( 45) = ( 0.1250000 -0.2399489 -0.0556669), wk = 0.0069444 k( 46) = ( 0.1250000 -0.2399489 0.0864779), wk = 0.0069444 k( 47) = ( 0.1250000 -0.2399489 0.2286227), wk = 0.0069444 k( 48) = ( 0.1250000 -0.2399489 -0.4821012), wk = 0.0069444 k( 49) = ( 0.1250000 -0.2399489 -0.3399564), wk = 0.0069444 k( 50) = ( 0.1250000 -0.2399489 -0.1978116), wk = 0.0069444 k( 51) = ( 0.1250000 -0.1071791 -0.0017114), wk = 0.0069444 k( 52) = ( 0.1250000 -0.1071791 0.1404334), wk = 0.0069444 k( 53) = ( 0.1250000 -0.1071791 0.2825782), wk = 0.0069444 k( 54) = ( 0.1250000 -0.1071791 -0.4281457), wk = 0.0069444 k( 55) = ( 0.1250000 -0.1071791 -0.2860009), wk = 0.0069444 k( 56) = ( 0.1250000 -0.1071791 -0.1438562), wk = 0.0069444 k( 57) = ( 0.2500000 0.0511812 0.1044882), wk = 0.0069444 k( 58) = ( 0.2500000 0.0511812 0.2466329), wk = 0.0069444 k( 59) = ( 0.2500000 0.0511812 0.3887777), wk = 0.0069444 k( 60) = ( 0.2500000 0.0511812 -0.3219461), wk = 0.0069444 k( 61) = ( 0.2500000 0.0511812 -0.1798014), wk = 0.0069444 k( 62) = ( 0.2500000 0.0511812 -0.0376566), wk = 0.0069444 k( 63) = ( 0.2500000 0.1839510 0.1584436), wk = 0.0069444 k( 64) = ( 0.2500000 0.1839510 0.3005884), wk = 0.0069444 k( 65) = ( 0.2500000 0.1839510 0.4427332), wk = 0.0069444 k( 66) = ( 0.2500000 0.1839510 -0.2679907), wk = 0.0069444 k( 67) = ( 0.2500000 0.1839510 -0.1258459), wk = 0.0069444 k( 68) = ( 0.2500000 0.1839510 0.0162989), wk = 0.0069444 k( 69) = ( 0.2500000 0.3167208 0.2123991), wk = 0.0069444 k( 70) = ( 0.2500000 0.3167208 0.3545439), wk = 0.0069444 k( 71) = ( 0.2500000 0.3167208 0.4966886), wk = 0.0069444 k( 72) = ( 0.2500000 0.3167208 -0.2140352), wk = 0.0069444 k( 73) = ( 0.2500000 0.3167208 -0.0718904), wk = 0.0069444 k( 74) = ( 0.2500000 0.3167208 0.0702543), wk = 0.0069444 k( 75) = ( 0.2500000 -0.3471281 -0.0573782), wk = 0.0069444 k( 76) = ( 0.2500000 -0.3471281 0.0847665), wk = 0.0069444 k( 77) = ( 0.2500000 -0.3471281 0.2269113), wk = 0.0069444 k( 78) = ( 0.2500000 -0.3471281 -0.4838125), wk = 0.0069444 k( 79) = ( 0.2500000 -0.3471281 -0.3416678), wk = 0.0069444 k( 80) = ( 0.2500000 -0.3471281 -0.1995230), wk = 0.0069444 k( 81) = ( 0.2500000 -0.2143583 -0.0034228), wk = 0.0069444 k( 82) = ( 0.2500000 -0.2143583 0.1387220), wk = 0.0069444 k( 83) = ( 0.2500000 -0.2143583 0.2808668), wk = 0.0069444 k( 84) = ( 0.2500000 -0.2143583 -0.4298571), wk = 0.0069444 k( 85) = ( 0.2500000 -0.2143583 -0.2877123), wk = 0.0069444 k( 86) = ( 0.2500000 -0.2143583 -0.1455675), wk = 0.0069444 k( 87) = ( 0.2500000 -0.0815885 0.0505327), wk = 0.0069444 k( 88) = ( 0.2500000 -0.0815885 0.1926775), wk = 0.0069444 k( 89) = ( 0.2500000 -0.0815885 0.3348222), wk = 0.0069444 k( 90) = ( 0.2500000 -0.0815885 -0.3759016), wk = 0.0069444 k( 91) = ( 0.2500000 -0.0815885 -0.2337568), wk = 0.0069444 k( 92) = ( 0.2500000 -0.0815885 -0.0916121), wk = 0.0069444 k( 93) = ( 0.3750000 0.0767718 0.1567322), wk = 0.0069444 k( 94) = ( 0.3750000 0.0767718 0.2988770), wk = 0.0069444 k( 95) = ( 0.3750000 0.0767718 0.4410218), wk = 0.0069444 k( 96) = ( 0.3750000 0.0767718 -0.2697021), wk = 0.0069444 k( 97) = ( 0.3750000 0.0767718 -0.1275573), wk = 0.0069444 k( 98) = ( 0.3750000 0.0767718 0.0145875), wk = 0.0069444 k( 99) = ( 0.3750000 0.2095416 0.2106877), wk = 0.0069444 k( 100) = ( 0.3750000 0.2095416 0.3528325), wk = 0.0069444 k( 101) = ( 0.3750000 0.2095416 0.4949772), wk = 0.0069444 k( 102) = ( 0.3750000 0.2095416 -0.2157466), wk = 0.0069444 k( 103) = ( 0.3750000 0.2095416 -0.0736018), wk = 0.0069444 k( 104) = ( 0.3750000 0.2095416 0.0685429), wk = 0.0069444 k( 105) = ( 0.3750000 0.3423114 0.2646432), wk = 0.0069444 k( 106) = ( 0.3750000 0.3423114 0.4067879), wk = 0.0069444 k( 107) = ( 0.3750000 0.3423114 0.5489327), wk = 0.0069444 k( 108) = ( 0.3750000 0.3423114 -0.1617911), wk = 0.0069444 k( 109) = ( 0.3750000 0.3423114 -0.0196464), wk = 0.0069444 k( 110) = ( 0.3750000 0.3423114 0.1224984), wk = 0.0069444 k( 111) = ( 0.3750000 -0.3215374 -0.0051342), wk = 0.0069444 k( 112) = ( 0.3750000 -0.3215374 0.1370106), wk = 0.0069444 k( 113) = ( 0.3750000 -0.3215374 0.2791554), wk = 0.0069444 k( 114) = ( 0.3750000 -0.3215374 -0.4315685), wk = 0.0069444 k( 115) = ( 0.3750000 -0.3215374 -0.2894237), wk = 0.0069444 k( 116) = ( 0.3750000 -0.3215374 -0.1472789), wk = 0.0069444 k( 117) = ( 0.3750000 -0.1887677 0.0488213), wk = 0.0069444 k( 118) = ( 0.3750000 -0.1887677 0.1909661), wk = 0.0069444 k( 119) = ( 0.3750000 -0.1887677 0.3331108), wk = 0.0069444 k( 120) = ( 0.3750000 -0.1887677 -0.3776130), wk = 0.0069444 k( 121) = ( 0.3750000 -0.1887677 -0.2354682), wk = 0.0069444 k( 122) = ( 0.3750000 -0.1887677 -0.0933235), wk = 0.0069444 k( 123) = ( 0.3750000 -0.0559979 0.1027768), wk = 0.0069444 k( 124) = ( 0.3750000 -0.0559979 0.2449215), wk = 0.0069444 k( 125) = ( 0.3750000 -0.0559979 0.3870663), wk = 0.0069444 k( 126) = ( 0.3750000 -0.0559979 -0.3236575), wk = 0.0069444 k( 127) = ( 0.3750000 -0.0559979 -0.1815128), wk = 0.0069444 k( 128) = ( 0.3750000 -0.0559979 -0.0393680), wk = 0.0069444 k( 129) = ( -0.5000000 -0.1023625 -0.2089763), wk = 0.0034722 k( 130) = ( -0.5000000 -0.1023625 -0.0668316), wk = 0.0069444 k( 131) = ( -0.5000000 -0.1023625 0.0753132), wk = 0.0069444 k( 132) = ( -0.5000000 -0.1023625 -0.6354106), wk = 0.0034722 k( 133) = ( -0.5000000 0.0304073 -0.1550209), wk = 0.0069444 k( 134) = ( -0.5000000 0.0304073 -0.0128761), wk = 0.0069444 k( 135) = ( -0.5000000 0.0304073 0.1292687), wk = 0.0069444 k( 136) = ( -0.5000000 0.0304073 -0.5814552), wk = 0.0069444 k( 137) = ( -0.5000000 0.0304073 -0.4393104), wk = 0.0069444 k( 138) = ( -0.5000000 0.0304073 -0.2971656), wk = 0.0069444 k( 139) = ( -0.5000000 0.1631771 -0.1010654), wk = 0.0069444 k( 140) = ( -0.5000000 0.1631771 0.0410794), wk = 0.0069444 k( 141) = ( -0.5000000 0.1631771 0.1832242), wk = 0.0069444 k( 142) = ( -0.5000000 0.1631771 -0.5274997), wk = 0.0069444 k( 143) = ( -0.5000000 0.1631771 -0.3853549), wk = 0.0069444 k( 144) = ( -0.5000000 0.1631771 -0.2432102), wk = 0.0069444 k( 145) = ( -0.5000000 -0.5006717 -0.3708427), wk = 0.0034722 k( 146) = ( -0.5000000 -0.5006717 -0.2286979), wk = 0.0069444 k( 147) = ( -0.5000000 -0.5006717 -0.0865532), wk = 0.0069444 k( 148) = ( -0.5000000 -0.5006717 -0.7972770), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0069444 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0069444 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0069444 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0034722 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0069444 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0069444 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0034722 k( 21) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0069444 k( 22) = ( 0.1250000 0.0000000 0.1666667), wk = 0.0069444 k( 23) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0069444 k( 24) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0069444 k( 25) = ( 0.1250000 0.0000000 -0.3333333), wk = 0.0069444 k( 26) = ( 0.1250000 0.0000000 -0.1666667), wk = 0.0069444 k( 27) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0069444 k( 28) = ( 0.1250000 0.1666667 0.1666667), wk = 0.0069444 k( 29) = ( 0.1250000 0.1666667 0.3333333), wk = 0.0069444 k( 30) = ( 0.1250000 0.1666667 -0.5000000), wk = 0.0069444 k( 31) = ( 0.1250000 0.1666667 -0.3333333), wk = 0.0069444 k( 32) = ( 0.1250000 0.1666667 -0.1666667), wk = 0.0069444 k( 33) = ( 0.1250000 0.3333333 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1250000 0.3333333 0.1666667), wk = 0.0069444 k( 35) = ( 0.1250000 0.3333333 0.3333333), wk = 0.0069444 k( 36) = ( 0.1250000 0.3333333 -0.5000000), wk = 0.0069444 k( 37) = ( 0.1250000 0.3333333 -0.3333333), wk = 0.0069444 k( 38) = ( 0.1250000 0.3333333 -0.1666667), wk = 0.0069444 k( 39) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0069444 k( 40) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0069444 k( 41) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0069444 k( 42) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0069444 k( 43) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0069444 k( 44) = ( 0.1250000 -0.5000000 -0.1666667), wk = 0.0069444 k( 45) = ( 0.1250000 -0.3333333 0.0000000), wk = 0.0069444 k( 46) = ( 0.1250000 -0.3333333 0.1666667), wk = 0.0069444 k( 47) = ( 0.1250000 -0.3333333 0.3333333), wk = 0.0069444 k( 48) = ( 0.1250000 -0.3333333 -0.5000000), wk = 0.0069444 k( 49) = ( 0.1250000 -0.3333333 -0.3333333), wk = 0.0069444 k( 50) = ( 0.1250000 -0.3333333 -0.1666667), wk = 0.0069444 k( 51) = ( 0.1250000 -0.1666667 -0.0000000), wk = 0.0069444 k( 52) = ( 0.1250000 -0.1666667 0.1666667), wk = 0.0069444 k( 53) = ( 0.1250000 -0.1666667 0.3333333), wk = 0.0069444 k( 54) = ( 0.1250000 -0.1666667 -0.5000000), wk = 0.0069444 k( 55) = ( 0.1250000 -0.1666667 -0.3333333), wk = 0.0069444 k( 56) = ( 0.1250000 -0.1666667 -0.1666667), wk = 0.0069444 k( 57) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0069444 k( 58) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0069444 k( 59) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0069444 k( 60) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0069444 k( 61) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0069444 k( 62) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0069444 k( 63) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0069444 k( 64) = ( 0.2500000 0.1666667 0.1666667), wk = 0.0069444 k( 65) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0069444 k( 66) = ( 0.2500000 0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0069444 k( 68) = ( 0.2500000 0.1666667 -0.1666667), wk = 0.0069444 k( 69) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0069444 k( 70) = ( 0.2500000 0.3333333 0.1666667), wk = 0.0069444 k( 71) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0069444 k( 72) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0069444 k( 73) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0069444 k( 74) = ( 0.2500000 0.3333333 -0.1666667), wk = 0.0069444 k( 75) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0069444 k( 76) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0069444 k( 77) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0069444 k( 78) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0069444 k( 79) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0069444 k( 80) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0069444 k( 81) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0069444 k( 82) = ( 0.2500000 -0.3333333 0.1666667), wk = 0.0069444 k( 83) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0069444 k( 84) = ( 0.2500000 -0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0069444 k( 86) = ( 0.2500000 -0.3333333 -0.1666667), wk = 0.0069444 k( 87) = ( 0.2500000 -0.1666667 -0.0000000), wk = 0.0069444 k( 88) = ( 0.2500000 -0.1666667 0.1666667), wk = 0.0069444 k( 89) = ( 0.2500000 -0.1666667 0.3333333), wk = 0.0069444 k( 90) = ( 0.2500000 -0.1666667 -0.5000000), wk = 0.0069444 k( 91) = ( 0.2500000 -0.1666667 -0.3333333), wk = 0.0069444 k( 92) = ( 0.2500000 -0.1666667 -0.1666667), wk = 0.0069444 k( 93) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0069444 k( 94) = ( 0.3750000 -0.0000000 0.1666667), wk = 0.0069444 k( 95) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0069444 k( 96) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0069444 k( 97) = ( 0.3750000 -0.0000000 -0.3333333), wk = 0.0069444 k( 98) = ( 0.3750000 -0.0000000 -0.1666667), wk = 0.0069444 k( 99) = ( 0.3750000 0.1666667 0.0000000), wk = 0.0069444 k( 100) = ( 0.3750000 0.1666667 0.1666667), wk = 0.0069444 k( 101) = ( 0.3750000 0.1666667 0.3333333), wk = 0.0069444 k( 102) = ( 0.3750000 0.1666667 -0.5000000), wk = 0.0069444 k( 103) = ( 0.3750000 0.1666667 -0.3333333), wk = 0.0069444 k( 104) = ( 0.3750000 0.1666667 -0.1666667), wk = 0.0069444 k( 105) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0069444 k( 106) = ( 0.3750000 0.3333333 0.1666667), wk = 0.0069444 k( 107) = ( 0.3750000 0.3333333 0.3333333), wk = 0.0069444 k( 108) = ( 0.3750000 0.3333333 -0.5000000), wk = 0.0069444 k( 109) = ( 0.3750000 0.3333333 -0.3333333), wk = 0.0069444 k( 110) = ( 0.3750000 0.3333333 -0.1666667), wk = 0.0069444 k( 111) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0069444 k( 112) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0069444 k( 113) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0069444 k( 114) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0069444 k( 115) = ( 0.3750000 -0.5000000 -0.3333333), wk = 0.0069444 k( 116) = ( 0.3750000 -0.5000000 -0.1666667), wk = 0.0069444 k( 117) = ( 0.3750000 -0.3333333 -0.0000000), wk = 0.0069444 k( 118) = ( 0.3750000 -0.3333333 0.1666667), wk = 0.0069444 k( 119) = ( 0.3750000 -0.3333333 0.3333333), wk = 0.0069444 k( 120) = ( 0.3750000 -0.3333333 -0.5000000), wk = 0.0069444 k( 121) = ( 0.3750000 -0.3333333 -0.3333333), wk = 0.0069444 k( 122) = ( 0.3750000 -0.3333333 -0.1666667), wk = 0.0069444 k( 123) = ( 0.3750000 -0.1666667 -0.0000000), wk = 0.0069444 k( 124) = ( 0.3750000 -0.1666667 0.1666667), wk = 0.0069444 k( 125) = ( 0.3750000 -0.1666667 0.3333333), wk = 0.0069444 k( 126) = ( 0.3750000 -0.1666667 -0.5000000), wk = 0.0069444 k( 127) = ( 0.3750000 -0.1666667 -0.3333333), wk = 0.0069444 k( 128) = ( 0.3750000 -0.1666667 -0.1666667), wk = 0.0069444 k( 129) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0034722 k( 130) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0069444 k( 131) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0069444 k( 132) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0034722 k( 133) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0069444 k( 134) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0069444 k( 135) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0069444 k( 136) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 137) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0069444 k( 138) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0069444 k( 139) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 140) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0069444 k( 141) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0069444 k( 142) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 143) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0069444 k( 144) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0069444 k( 145) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 146) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0069444 k( 147) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0069444 k( 148) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 51267 G-vectors FFT dimensions: ( 45, 54, 54) Smooth grid: 21635 G-vectors FFT dimensions: ( 32, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 170, 34) NL pseudopotentials 0.10 Mb ( 85, 74) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1425) G-vector shells 0.01 Mb ( 1361) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 170, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 74, 2, 34) Arrays for rho mixing 0.59 Mb ( 4860, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 25.99991, renormalised to 26.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 21.2 secs total energy = -96.14807684 Ry Harris-Foulkes estimate = -96.55042525 Ry estimated scf accuracy < 0.70014784 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 3.4 total cpu time spent up to now is 35.4 secs total energy = -96.23828713 Ry Harris-Foulkes estimate = -96.32481412 Ry estimated scf accuracy < 0.13497812 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 2.3 total cpu time spent up to now is 48.1 secs total energy = -96.27217227 Ry Harris-Foulkes estimate = -96.30682411 Ry estimated scf accuracy < 0.07375787 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -96.28736286 Ry Harris-Foulkes estimate = -96.28855285 Ry estimated scf accuracy < 0.00246898 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-06, avg # of iterations = 3.0 total cpu time spent up to now is 72.3 secs total energy = -96.28786502 Ry Harris-Foulkes estimate = -96.28823694 Ry estimated scf accuracy < 0.00076517 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 2.2 total cpu time spent up to now is 83.5 secs total energy = -96.28804452 Ry Harris-Foulkes estimate = -96.28808448 Ry estimated scf accuracy < 0.00009446 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 94.0 secs total energy = -96.28806312 Ry Harris-Foulkes estimate = -96.28806701 Ry estimated scf accuracy < 0.00000838 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 105.0 secs total energy = -96.28806522 Ry Harris-Foulkes estimate = -96.28806539 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 116.1 secs total energy = -96.28806533 Ry Harris-Foulkes estimate = -96.28806535 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 127.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2691 PWs) bands (ev): -22.5952 -22.5952 -17.5969 -17.5969 -15.8178 -15.8178 -11.3155 -11.3155 -10.2834 -10.2834 -9.0096 -9.0096 -6.2342 -6.2342 -5.4636 -5.4636 -2.4410 -2.4410 -1.7984 -1.7984 -0.8671 -0.8671 -0.4354 -0.4354 -0.2785 -0.2785 4.7932 4.7932 5.9911 5.9911 7.4638 7.4638 10.1952 10.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1421 ( 2711 PWs) bands (ev): -22.5837 -22.5837 -17.6522 -17.6522 -15.8203 -15.8201 -11.2335 -11.2329 -10.2996 -10.2993 -8.9112 -8.9112 -6.2341 -6.2330 -5.4577 -5.4577 -2.5347 -2.5338 -1.8357 -1.8356 -0.8637 -0.8633 -0.5566 -0.5556 -0.3546 -0.3537 4.8415 4.8416 5.9830 5.9830 7.6549 7.6552 9.9388 9.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2843 ( 2710 PWs) bands (ev): -22.5603 -22.5603 -17.7593 -17.7593 -15.8266 -15.8265 -11.0761 -11.0754 -10.3208 -10.3205 -8.6983 -8.6982 -6.2491 -6.2479 -5.4459 -5.4459 -2.7409 -2.7399 -1.9045 -1.9043 -0.9044 -0.9028 -0.8365 -0.8352 -0.3827 -0.3827 4.9156 4.9157 6.0006 6.0006 8.0518 8.0522 9.4421 9.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4264 ( 2718 PWs) bands (ev): -22.5485 -22.5485 -17.8113 -17.8113 -15.8304 -15.8304 -11.0031 -11.0031 -10.3232 -10.3232 -8.5817 -8.5817 -6.2657 -6.2657 -5.4401 -5.4401 -2.8547 -2.8547 -1.9358 -1.9358 -1.0480 -1.0480 -0.8438 -0.8438 -0.3867 -0.3867 4.9392 4.9392 6.0286 6.0286 8.2464 8.2464 9.2898 9.2898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1328 0.0540 ( 2709 PWs) bands (ev): -22.5895 -22.5895 -17.6043 -17.6043 -15.8435 -15.8435 -11.3342 -11.3341 -10.2483 -10.2482 -8.9439 -8.9439 -6.1834 -6.1831 -5.4960 -5.4958 -2.5106 -2.5097 -1.7619 -1.7614 -0.8714 -0.8707 -0.5221 -0.5209 -0.3386 -0.3370 4.8776 4.8779 5.9201 5.9206 7.6282 7.6283 9.8662 9.8668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1328 0.1961 ( 2712 PWs) bands (ev): -22.5765 -22.5765 -17.6590 -17.6590 -15.8613 -15.8611 -11.2453 -11.2448 -10.2798 -10.2798 -8.7804 -8.7803 -6.1747 -6.1736 -5.4901 -5.4900 -2.6364 -2.6353 -1.7984 -1.7979 -0.8911 -0.8899 -0.6797 -0.6784 -0.4407 -0.4390 4.9398 4.9401 5.8991 5.8995 7.9093 7.9095 9.6208 9.6219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1328 0.3382 ( 2716 PWs) bands (ev): -22.5546 -22.5546 -17.7660 -17.7659 -15.8541 -15.8539 -11.0840 -11.0835 -10.2966 -10.2965 -8.6276 -8.6273 -6.1950 -6.1943 -5.4796 -5.4794 -2.8116 -2.8106 -1.8649 -1.8644 -1.0083 -1.0067 -0.8045 -0.8028 -0.4584 -0.4574 4.9832 4.9835 5.9431 5.9435 8.2702 8.2707 9.4169 9.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1328-0.3725 ( 2713 PWs) bands (ev): -22.5457 -22.5457 -17.8180 -17.8180 -15.8292 -15.8292 -11.0259 -11.0257 -10.2748 -10.2745 -8.6339 -8.6336 -6.2250 -6.2245 -5.4748 -5.4746 -2.8788 -2.8781 -1.8943 -1.8938 -0.9920 -0.9911 -0.8085 -0.8071 -0.4397 -0.4387 4.9756 4.9758 5.9904 5.9907 8.3850 8.3862 9.2321 9.2325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1328-0.2303 ( 2704 PWs) bands (ev): -22.5591 -22.5591 -17.7666 -17.7666 -15.8099 -15.8097 -11.1079 -11.1071 -10.2546 -10.2541 -8.8115 -8.8113 -6.2177 -6.2164 -5.4804 -5.4803 -2.7472 -2.7460 -1.8623 -1.8616 -0.8359 -0.8350 -0.7334 -0.7327 -0.4098 -0.4087 4.9409 4.9410 5.9741 5.9744 8.0547 8.0556 9.3388 9.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1328-0.0882 ( 2709 PWs) bands (ev): -22.5810 -22.5810 -17.6601 -17.6601 -15.8169 -15.8168 -11.2572 -11.2565 -10.2426 -10.2422 -8.9670 -8.9670 -6.1984 -6.1976 -5.4911 -5.4910 -2.5549 -2.5538 -1.7960 -1.7953 -0.8522 -0.8514 -0.5326 -0.5325 -0.3457 -0.3447 4.8863 4.8865 5.9477 5.9481 7.6822 7.6825 9.7242 9.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2655 0.1079 ( 2715 PWs) bands (ev): -22.5782 -22.5782 -17.6195 -17.6195 -15.8936 -15.8936 -11.3693 -11.3692 -10.1812 -10.1811 -8.8092 -8.8091 -6.0720 -6.0716 -5.5601 -5.5599 -2.6737 -2.6729 -1.6959 -1.6955 -0.8669 -0.8656 -0.6791 -0.6785 -0.4538 -0.4528 5.0693 5.0697 5.7775 5.7780 7.9884 7.9885 9.2289 9.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2655 0.2501 ( 2711 PWs) bands (ev): -22.5666 -22.5666 -17.6739 -17.6739 -15.8980 -15.8978 -11.2792 -11.2788 -10.2058 -10.2058 -8.7053 -8.7050 -6.0683 -6.0677 -5.5556 -5.5554 -2.7682 -2.7674 -1.7304 -1.7299 -0.9193 -0.9179 -0.7173 -0.7163 -0.5539 -0.5524 5.1014 5.1018 5.7816 5.7821 8.2473 8.2480 9.2050 9.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2655 0.3922 ( 2704 PWs) bands (ev): -22.5476 -22.5476 -17.7803 -17.7802 -15.8642 -15.8641 -11.1238 -11.1234 -10.2073 -10.2072 -8.6710 -8.6705 -6.1046 -6.1042 -5.5483 -5.5480 -2.8799 -2.8791 -1.7993 -1.7989 -0.9731 -0.9727 -0.7296 -0.7285 -0.5655 -0.5645 5.0841 5.0844 5.8630 5.8634 8.5362 8.5380 9.3848 9.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2655-0.3185 ( 2709 PWs) bands (ev): -22.5402 -22.5402 -17.8319 -17.8319 -15.8254 -15.8254 -11.0736 -11.0735 -10.1763 -10.1761 -8.7286 -8.7283 -6.1458 -6.1454 -5.5452 -5.5450 -2.9404 -2.9398 -1.8308 -1.8305 -0.8819 -0.8813 -0.7156 -0.7146 -0.5169 -0.5158 5.0516 5.0517 5.9199 5.9202 8.5211 8.5227 9.1755 9.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2655-0.1764 ( 2705 PWs) bands (ev): -22.5521 -22.5521 -17.7810 -17.7810 -15.8196 -15.8195 -11.1479 -11.1472 -10.1652 -10.1649 -8.8482 -8.8481 -6.1351 -6.1343 -5.5490 -5.5489 -2.8244 -2.8234 -1.8000 -1.7995 -0.8182 -0.8166 -0.6804 -0.6796 -0.4551 -0.4536 5.0400 5.0401 5.8908 5.8910 8.2159 8.2165 9.1273 9.1280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2655-0.0342 ( 2716 PWs) bands (ev): -22.5711 -22.5711 -17.6752 -17.6751 -15.8540 -15.8538 -11.2910 -11.2904 -10.1697 -10.1694 -8.8916 -8.8913 -6.0997 -6.0993 -5.5566 -5.5565 -2.6691 -2.6682 -1.7335 -1.7330 -0.8396 -0.8381 -0.6603 -0.6597 -0.4190 -0.4178 5.0434 5.0436 5.8260 5.8262 7.9801 7.9803 9.2712 9.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3983-0.1619 ( 2722 PWs) bands (ev): -22.5725 -22.5725 -17.6272 -17.6272 -15.9181 -15.9181 -11.3858 -11.3858 -10.1489 -10.1489 -8.7401 -8.7401 -6.0097 -6.0097 -5.5924 -5.5924 -2.7678 -2.7678 -1.6677 -1.6677 -0.8560 -0.8560 -0.7505 -0.7505 -0.5103 -0.5103 5.1863 5.1863 5.6953 5.6953 8.2130 8.2130 8.9534 8.9534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3983-0.0197 ( 2710 PWs) bands (ev): -22.5639 -22.5639 -17.6822 -17.6821 -15.8941 -15.8939 -11.3013 -11.3008 -10.1526 -10.1525 -8.7607 -8.7603 -6.0283 -6.0281 -5.5895 -5.5893 -2.7808 -2.7805 -1.7063 -1.7061 -0.8663 -0.8657 -0.7401 -0.7385 -0.5348 -0.5333 5.1665 5.1665 5.7364 5.7366 8.3481 8.3490 8.9472 8.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3983 0.1224 ( 2705 PWs) bands (ev): -22.5463 -22.5463 -17.7880 -17.7880 -15.8465 -15.8464 -11.1558 -11.1553 -10.1424 -10.1423 -8.7780 -8.7776 -6.0757 -6.0754 -5.5840 -5.5838 -2.8882 -2.8876 -1.7760 -1.7758 -0.8579 -0.8566 -0.7037 -0.7019 -0.5340 -0.5328 5.1176 5.1176 5.8343 5.8344 8.5446 8.5457 8.9452 8.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3983-0.5883 ( 2710 PWs) bands (ev): -22.5374 -22.5374 -17.8391 -17.8391 -15.8228 -15.8228 -11.0984 -11.0984 -10.1265 -10.1265 -8.7715 -8.7715 -6.1063 -6.1063 -5.5815 -5.5815 -2.9777 -2.9777 -1.8075 -1.8075 -0.8375 -0.8375 -0.6756 -0.6756 -0.5160 -0.5160 5.0911 5.0911 5.8878 5.8878 8.4860 8.4860 9.1642 9.1642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256 0.0522 ( 2705 PWs) bands (ev): -22.5846 -22.5846 -17.5999 -17.5999 -15.8228 -15.8228 -11.3235 -11.3235 -10.2724 -10.2724 -8.9661 -8.9660 -6.2169 -6.2165 -5.5802 -5.5800 -2.4675 -2.4672 -1.7732 -1.7731 -0.9489 -0.9488 -0.4839 -0.4825 -0.3095 -0.3080 4.8370 4.8371 5.9841 5.9841 7.6794 7.6795 10.0802 10.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256 0.1944 ( 2714 PWs) bands (ev): -22.5711 -22.5711 -17.6567 -17.6567 -15.8386 -15.8385 -11.2379 -11.2374 -10.2985 -10.2983 -8.8099 -8.8098 -6.2109 -6.2097 -5.5838 -5.5836 -2.5844 -2.5834 -1.8026 -1.8024 -0.9365 -0.9362 -0.6594 -0.6569 -0.4117 -0.4094 4.9560 4.9562 5.9150 5.9151 7.9991 7.9993 9.7145 9.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256 0.3365 ( 2720 PWs) bands (ev): -22.5489 -22.5489 -17.7626 -17.7626 -15.8374 -15.8372 -11.0779 -11.0773 -10.3172 -10.3170 -8.6304 -8.6303 -6.2282 -6.2272 -5.5699 -5.5697 -2.7753 -2.7744 -1.8726 -1.8724 -1.0143 -1.0130 -0.8659 -0.8639 -0.4266 -0.4253 4.9816 4.9817 5.9658 5.9659 8.3764 8.3768 9.4322 9.4331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256-0.3742 ( 2717 PWs) bands (ev): -22.5403 -22.5403 -17.8116 -17.8116 -15.8205 -15.8205 -11.0123 -11.0123 -10.3059 -10.3058 -8.6061 -8.6059 -6.2518 -6.2513 -5.5515 -5.5513 -2.8525 -2.8524 -1.9221 -1.9219 -1.0704 -1.0692 -0.8571 -0.8553 -0.4084 -0.4072 4.8935 4.8936 6.0718 6.0718 8.4220 8.4231 9.3966 9.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256-0.2320 ( 2709 PWs) bands (ev): -22.5542 -22.5542 -17.7581 -17.7580 -15.8033 -15.8031 -11.0906 -11.0899 -10.2923 -10.2919 -8.7785 -8.7784 -6.2417 -6.2404 -5.5472 -5.5470 -2.7229 -2.7220 -1.9011 -1.9008 -0.9707 -0.9696 -0.7386 -0.7370 -0.3863 -0.3851 4.8033 4.8034 6.0994 6.0995 8.0845 8.0854 9.6761 9.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0256-0.0899 ( 2706 PWs) bands (ev): -22.5763 -22.5763 -17.6525 -17.6525 -15.8042 -15.8041 -11.2440 -11.2433 -10.2752 -10.2749 -8.9574 -8.9573 -6.2257 -6.2248 -5.5619 -5.5617 -2.5295 -2.5288 -1.8227 -1.8224 -0.9520 -0.9517 -0.5114 -0.5111 -0.3371 -0.3366 4.7733 4.7733 6.0621 6.0621 7.7218 7.7222 10.0856 10.0858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1584 0.1062 ( 2715 PWs) bands (ev): -22.5765 -22.5765 -17.6111 -17.6111 -15.8651 -15.8651 -11.3492 -11.3492 -10.2189 -10.2187 -8.8432 -8.8431 -6.1205 -6.1201 -5.6126 -5.6126 -2.6218 -2.6211 -1.7447 -1.7440 -0.9791 -0.9784 -0.6442 -0.6426 -0.3994 -0.3974 4.9466 4.9468 5.9384 5.9389 7.8793 7.8794 9.6111 9.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1584 0.2483 ( 2705 PWs) bands (ev): -22.5633 -22.5633 -17.6679 -17.6679 -15.8764 -15.8763 -11.2603 -11.2598 -10.2447 -10.2447 -8.7071 -8.7069 -6.1152 -6.1144 -5.6270 -5.6270 -2.7115 -2.7107 -1.7701 -1.7696 -0.9358 -0.9349 -0.8008 -0.7990 -0.5065 -0.5039 5.0217 5.0219 5.8942 5.8946 8.2004 8.2009 9.4854 9.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1584 0.3905 ( 2721 PWs) bands (ev): -22.5437 -22.5437 -17.7737 -17.7737 -15.8502 -15.8501 -11.1033 -11.1028 -10.2503 -10.2503 -8.6395 -8.6390 -6.1458 -6.1454 -5.6199 -5.6198 -2.8305 -2.8296 -1.8376 -1.8371 -0.9742 -0.9735 -0.8950 -0.8943 -0.5121 -0.5104 4.9884 4.9885 5.9882 5.9884 8.4667 8.4683 9.4264 9.4272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1584-0.3202 ( 2708 PWs) bands (ev): -22.5373 -22.5373 -17.8225 -17.8225 -15.8122 -15.8122 -11.0489 -11.0488 -10.2234 -10.2231 -8.6989 -8.6985 -6.1835 -6.1830 -5.5970 -5.5969 -2.8967 -2.8960 -1.8873 -1.8867 -0.9153 -0.9135 -0.8705 -0.8687 -0.4707 -0.4691 4.8969 4.8970 6.0973 6.0976 8.3873 8.3891 9.2787 9.2789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1584-0.1781 ( 2710 PWs) bands (ev): -22.5509 -22.5509 -17.7691 -17.7691 -15.7993 -15.7992 -11.1249 -11.1242 -10.2095 -10.2091 -8.8496 -8.8495 -6.1741 -6.1732 -5.5818 -5.5818 -2.7950 -2.7940 -1.8704 -1.8696 -0.9382 -0.9372 -0.6950 -0.6942 -0.4169 -0.4153 4.8480 4.8481 6.1069 6.1072 8.0124 8.0132 9.4971 9.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1584-0.0359 ( 2710 PWs) bands (ev): -22.5704 -22.5704 -17.6638 -17.6637 -15.8258 -15.8256 -11.2706 -11.2699 -10.2089 -10.2086 -8.9237 -8.9235 -6.1438 -6.1434 -5.5903 -5.5902 -2.6407 -2.6399 -1.7953 -1.7945 -0.9799 -0.9791 -0.6147 -0.6140 -0.3597 -0.3585 4.8690 4.8692 6.0375 6.0379 7.7902 7.7904 9.7457 9.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2911 0.1602 ( 2717 PWs) bands (ev): -22.5667 -22.5667 -17.6240 -17.6240 -15.9041 -15.9041 -11.3787 -11.3787 -10.1641 -10.1641 -8.7417 -8.7417 -6.0257 -6.0255 -5.6862 -5.6861 -2.7495 -2.7490 -1.6751 -1.6746 -0.9474 -0.9461 -0.7575 -0.7569 -0.4773 -0.4758 5.1281 5.1285 5.7892 5.7897 8.1628 8.1630 9.3044 9.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2911 0.3023 ( 2724 PWs) bands (ev): -22.5561 -22.5561 -17.6813 -17.6812 -15.8900 -15.8898 -11.2937 -11.2932 -10.1714 -10.1714 -8.7206 -8.7203 -6.0379 -6.0376 -5.7083 -5.7080 -2.7568 -2.7562 -1.6916 -1.6911 -0.9050 -0.9033 -0.7919 -0.7908 -0.5578 -0.5562 5.1240 5.1243 5.8048 5.8052 8.4348 8.4361 9.4085 9.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2911 0.4444 ( 2704 PWs) bands (ev): -22.5387 -22.5387 -17.7863 -17.7862 -15.8440 -15.8438 -11.1461 -11.1456 -10.1636 -10.1635 -8.7333 -8.7329 -6.0846 -6.0844 -5.6985 -5.6982 -2.8590 -2.8582 -1.7635 -1.7630 -0.8877 -0.8870 -0.7993 -0.7975 -0.5467 -0.5452 5.0509 5.0511 5.9234 5.9238 8.5758 8.5779 9.5146 9.5148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2911-0.2663 ( 2708 PWs) bands (ev): -22.5319 -22.5319 -17.8342 -17.8341 -15.8119 -15.8119 -11.0891 -11.0890 -10.1446 -10.1445 -8.7627 -8.7626 -6.1203 -6.1202 -5.6658 -5.6656 -2.9640 -2.9634 -1.8248 -1.8242 -0.8760 -0.8747 -0.7684 -0.7672 -0.4785 -0.4770 4.9990 4.9992 6.0002 6.0005 8.3886 8.3899 9.2846 9.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2911-0.1241 ( 2717 PWs) bands (ev): -22.5428 -22.5428 -17.7807 -17.7807 -15.8255 -15.8254 -11.1496 -11.1490 -10.1548 -10.1546 -8.8092 -8.8088 -6.0949 -6.0945 -5.6430 -5.6430 -2.8917 -2.8908 -1.8176 -1.8169 -0.9301 -0.9288 -0.7458 -0.7453 -0.4462 -0.4448 5.0188 5.0191 5.9655 5.9658 8.1643 8.1647 9.3192 9.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2911 0.0180 ( 2726 PWs) bands (ev): -22.5602 -22.5602 -17.6759 -17.6758 -15.8715 -15.8714 -11.2949 -11.2944 -10.1645 -10.1643 -8.7979 -8.7975 -6.0487 -6.0486 -5.6538 -5.6538 -2.7761 -2.7754 -1.7402 -1.7397 -0.9716 -0.9703 -0.7450 -0.7446 -0.4472 -0.4458 5.0780 5.0783 5.8697 5.8701 8.0601 8.0605 9.3691 9.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3727-0.1096 ( 2713 PWs) bands (ev): -22.5651 -22.5651 -17.6257 -17.6257 -15.9018 -15.9017 -11.3842 -11.3841 -10.1606 -10.1605 -8.7665 -8.7664 -6.0420 -6.0416 -5.7246 -5.7244 -2.6930 -2.6925 -1.6383 -1.6382 -0.8646 -0.8641 -0.7287 -0.7285 -0.4908 -0.4901 5.2038 5.2038 5.6834 5.6835 8.4045 8.4051 9.0063 9.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3727 0.0325 ( 2703 PWs) bands (ev): -22.5567 -22.5567 -17.6833 -17.6832 -15.8661 -15.8659 -11.3059 -11.3053 -10.1500 -10.1498 -8.8347 -8.8344 -6.0713 -6.0709 -5.7418 -5.7416 -2.6641 -2.6636 -1.6546 -1.6544 -0.8080 -0.8078 -0.7028 -0.7026 -0.5106 -0.5105 5.1641 5.1643 5.7255 5.7256 8.6493 8.6501 8.9322 8.9333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3727 0.1747 ( 2704 PWs) bands (ev): -22.5389 -22.5389 -17.7875 -17.7874 -15.8253 -15.8252 -11.1631 -11.1625 -10.1434 -10.1432 -8.8191 -8.8189 -6.1112 -6.1106 -5.7241 -5.7238 -2.8223 -2.8216 -1.7313 -1.7311 -0.8115 -0.8112 -0.7006 -0.6992 -0.4967 -0.4954 5.1114 5.1115 5.8297 5.8299 8.6530 8.6538 9.1860 9.1864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3727-0.5361 ( 2713 PWs) bands (ev): -22.5294 -22.5294 -17.8347 -17.8346 -15.8210 -15.8209 -11.0902 -11.0902 -10.1504 -10.1503 -8.7427 -8.7424 -6.1247 -6.1243 -5.6875 -5.6873 -2.9631 -2.9630 -1.8007 -1.8004 -0.8691 -0.8676 -0.7452 -0.7429 -0.4860 -0.4845 5.1037 5.1037 5.8797 5.8797 8.5574 8.5578 9.3187 9.3198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3727-0.3939 ( 2711 PWs) bands (ev): -22.5380 -22.5380 -17.7809 -17.7809 -15.8562 -15.8561 -11.1397 -11.1393 -10.1812 -10.1812 -8.7016 -8.7010 -6.0830 -6.0826 -5.6683 -5.6680 -2.9161 -2.9155 -1.7971 -1.7967 -0.9447 -0.9432 -0.7822 -0.7802 -0.5155 -0.5139 5.1475 5.1475 5.8295 5.8296 8.4897 8.4909 9.1894 9.1903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3727-0.2518 ( 2713 PWs) bands (ev): -22.5559 -22.5559 -17.6764 -17.6763 -15.8962 -15.8960 -11.2940 -11.2935 -10.1827 -10.1827 -8.7068 -8.7064 -6.0422 -6.0417 -5.6876 -5.6874 -2.8004 -2.7999 -1.7108 -1.7105 -0.9374 -0.9366 -0.7641 -0.7626 -0.5170 -0.5155 5.1968 5.1968 5.7350 5.7352 8.3646 8.3655 9.1192 9.1196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.0557 ( 2698 PWs) bands (ev): -22.5732 -22.5732 -17.6143 -17.6143 -15.8605 -15.8605 -11.3604 -11.3603 -10.2116 -10.2114 -8.8916 -8.8915 -6.1484 -6.1478 -5.6907 -5.6905 -2.5200 -2.5190 -1.6562 -1.6558 -0.8585 -0.8578 -0.5703 -0.5697 -0.4024 -0.4015 5.0602 5.0606 5.7442 5.7447 8.1141 8.1143 9.3781 9.3785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399 0.0865 ( 2706 PWs) bands (ev): -22.5645 -22.5645 -17.6718 -17.6718 -15.8287 -15.8286 -11.2850 -11.2843 -10.2008 -10.2004 -8.9372 -8.9371 -6.1696 -6.1688 -5.6974 -5.6972 -2.5443 -2.5432 -1.6755 -1.6751 -0.8236 -0.8228 -0.5671 -0.5668 -0.3958 -0.3947 5.0895 5.0898 5.7402 5.7405 8.2005 8.2007 9.3960 9.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399 0.2286 ( 2701 PWs) bands (ev): -22.5441 -22.5441 -17.7759 -17.7759 -15.8135 -15.8134 -11.1373 -11.1365 -10.2096 -10.2091 -8.8174 -8.8172 -6.1904 -6.1892 -5.6728 -5.6725 -2.7568 -2.7557 -1.7504 -1.7501 -0.8597 -0.8592 -0.6666 -0.6656 -0.4414 -0.4398 5.1068 5.1070 5.8014 5.8016 8.5726 8.5734 9.2603 9.2608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.4821 ( 2706 PWs) bands (ev): -22.5324 -22.5324 -17.8233 -17.8233 -15.8304 -15.8304 -11.0524 -11.0523 -10.2333 -10.2330 -8.6571 -8.6567 -6.1925 -6.1918 -5.6400 -5.6396 -2.9139 -2.9133 -1.8169 -1.8164 -0.9951 -0.9947 -0.7439 -0.7428 -0.4724 -0.4711 5.0896 5.0898 5.8683 5.8686 8.7792 8.7807 9.4125 9.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.3400 ( 2707 PWs) bands (ev): -22.5414 -22.5414 -17.7696 -17.7695 -15.8608 -15.8606 -11.1061 -11.1056 -10.2615 -10.2615 -8.6291 -8.6287 -6.1568 -6.1561 -5.6322 -5.6318 -2.8591 -2.8582 -1.8061 -1.8055 -1.0467 -1.0465 -0.7437 -0.7426 -0.4977 -0.4966 5.0742 5.0745 5.8555 5.8559 8.6649 8.6666 9.1998 9.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2399-0.1978 ( 2701 PWs) bands (ev): -22.5618 -22.5618 -17.6649 -17.6648 -15.8756 -15.8755 -11.2688 -11.2684 -10.2463 -10.2463 -8.7419 -8.7417 -6.1355 -6.1345 -5.6584 -5.6580 -2.6776 -2.6764 -1.7186 -1.7182 -0.9478 -0.9473 -0.6592 -0.6579 -0.4846 -0.4832 5.0633 5.0636 5.7911 5.7916 8.3485 8.3490 9.1962 9.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1072-0.0017 ( 2701 PWs) bands (ev): -22.5830 -22.5830 -17.6015 -17.6015 -15.8206 -15.8206 -11.3293 -11.3292 -10.2687 -10.2686 -8.9897 -8.9896 -6.2290 -6.2286 -5.6201 -5.6199 -2.4217 -2.4207 -1.7226 -1.7221 -0.9027 -0.9021 -0.4439 -0.4435 -0.3003 -0.2996 4.8842 4.8845 5.8863 5.8867 7.7545 7.7547 10.0601 10.0611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1072 0.1404 ( 2705 PWs) bands (ev): -22.5717 -22.5717 -17.6586 -17.6585 -15.8148 -15.8146 -11.2505 -11.2498 -10.2762 -10.2758 -8.9255 -8.9254 -6.2332 -6.2320 -5.6202 -5.6199 -2.5099 -2.5085 -1.7455 -1.7449 -0.8955 -0.8950 -0.5280 -0.5270 -0.3578 -0.3570 4.9857 4.9860 5.8381 5.8385 7.9700 7.9704 9.7720 9.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1072 0.2826 ( 2708 PWs) bands (ev): -22.5491 -22.5491 -17.7636 -17.7635 -15.8194 -15.8192 -11.0953 -11.0945 -10.2964 -10.2960 -8.7230 -8.7228 -6.2462 -6.2449 -5.5969 -5.5966 -2.7378 -2.7365 -1.8167 -1.8161 -0.9668 -0.9661 -0.7608 -0.7595 -0.3900 -0.3896 5.0392 5.0394 5.8725 5.8729 8.4453 8.4459 9.4097 9.4101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1072-0.4281 ( 2710 PWs) bands (ev): -22.5378 -22.5378 -17.8119 -17.8119 -15.8297 -15.8296 -11.0148 -11.0146 -10.3100 -10.3098 -8.5842 -8.5840 -6.2565 -6.2560 -5.5730 -5.5727 -2.8720 -2.8713 -1.8737 -1.8731 -1.1094 -1.1086 -0.8090 -0.8075 -0.3968 -0.3966 4.9846 4.9849 5.9605 5.9608 8.6005 8.6007 9.4745 9.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1072-0.2860 ( 2712 PWs) bands (ev): -22.5495 -22.5495 -17.7583 -17.7583 -15.8340 -15.8339 -11.0815 -11.0810 -10.3178 -10.3176 -8.6656 -8.6655 -6.2362 -6.2350 -5.5727 -5.5724 -2.7631 -2.7620 -1.8569 -1.8564 -1.0556 -1.0546 -0.7638 -0.7622 -0.3946 -0.3942 4.9097 4.9099 5.9746 5.9750 8.3677 8.3679 9.5176 9.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1072-0.1439 ( 2698 PWs) bands (ev): -22.5721 -22.5720 -17.6530 -17.6530 -15.8294 -15.8293 -11.2431 -11.2426 -10.2941 -10.2940 -8.8669 -8.8668 -6.2232 -6.2220 -5.5965 -5.5963 -2.5420 -2.5407 -1.7770 -1.7766 -0.9426 -0.9421 -0.5695 -0.5686 -0.3704 -0.3695 4.8610 4.8612 5.9372 5.9376 7.9514 7.9518 9.9314 9.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0512 0.1045 ( 2703 PWs) bands (ev): -22.5589 -22.5589 -17.6076 -17.6076 -15.8346 -15.8346 -11.3427 -11.3426 -10.2460 -10.2459 -8.8591 -8.8589 -6.1798 -6.1789 -5.8321 -5.8317 -2.5405 -2.5400 -1.7359 -1.7357 -1.1366 -1.1366 -0.5956 -0.5941 -0.3760 -0.3743 4.9340 4.9342 5.9444 5.9446 8.2633 8.2634 9.7263 9.7267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0512 0.2466 ( 2699 PWs) bands (ev): -22.5456 -22.5456 -17.6636 -17.6636 -15.8485 -15.8483 -11.2547 -11.2542 -10.2727 -10.2725 -8.7114 -8.7113 -6.1745 -6.1732 -5.8355 -5.8349 -2.6550 -2.6542 -1.7635 -1.7633 -1.1373 -1.1367 -0.7294 -0.7264 -0.4841 -0.4812 5.0424 5.0426 5.8714 5.8715 8.6111 8.6117 9.6287 9.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0512 0.3888 ( 2707 PWs) bands (ev): -22.5263 -22.5263 -17.7665 -17.7664 -15.8293 -15.8291 -11.0954 -11.0948 -10.2834 -10.2832 -8.6161 -8.6157 -6.1917 -6.1909 -5.8201 -5.8196 -2.8014 -2.8007 -1.8536 -1.8532 -1.1949 -1.1939 -0.8504 -0.8483 -0.4884 -0.4863 4.9554 4.9555 6.0049 6.0050 8.8366 8.8387 9.7706 9.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0512-0.3219 ( 2714 PWs) bands (ev): -22.5203 -22.5203 -17.8131 -17.8131 -15.7960 -15.7960 -11.0357 -11.0356 -10.2624 -10.2622 -8.6620 -8.6616 -6.2198 -6.2191 -5.7967 -5.7963 -2.8572 -2.8570 -1.9314 -1.9310 -1.1688 -1.1678 -0.8185 -0.8166 -0.4495 -0.4476 4.7811 4.7812 6.1825 6.1826 8.7693 8.7714 9.7385 9.7394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0512-0.1798 ( 2711 PWs) bands (ev): -22.5339 -22.5339 -17.7604 -17.7604 -15.7803 -15.7802 -11.1137 -11.1130 -10.2471 -10.2467 -8.8226 -8.8225 -6.2127 -6.2116 -5.7910 -5.7908 -2.7375 -2.7368 -1.9089 -1.9084 -1.1231 -1.1226 -0.6752 -0.6738 -0.4093 -0.4077 4.7028 4.7029 6.2220 6.2223 8.3995 8.4006 9.9535 9.9542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0512-0.0377 ( 2702 PWs) bands (ev): -22.5531 -22.5531 -17.6580 -17.6579 -15.7996 -15.7995 -11.2636 -11.2630 -10.2395 -10.2392 -8.9222 -8.9220 -6.1926 -6.1919 -5.8104 -5.8102 -2.5676 -2.5673 -1.8049 -1.8044 -1.1351 -1.1349 -0.5751 -0.5747 -0.3501 -0.3495 4.7764 4.7765 6.1092 6.1095 8.1584 8.1587 9.9864 9.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1840 0.1584 ( 2701 PWs) bands (ev): -22.5513 -22.5513 -17.6181 -17.6181 -15.8725 -15.8725 -11.3656 -11.3656 -10.1970 -10.1969 -8.7453 -8.7452 -6.0804 -6.0799 -5.8758 -5.8756 -2.6964 -2.6956 -1.7065 -1.7059 -1.1519 -1.1511 -0.7343 -0.7324 -0.4437 -0.4417 5.0460 5.0461 5.8941 5.8945 8.4074 8.4077 9.5859 9.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1840 0.3006 ( 2710 PWs) bands (ev): -22.5399 -22.5399 -17.6749 -17.6749 -15.8662 -15.8660 -11.2798 -11.2793 -10.2091 -10.2090 -8.6900 -8.6897 -6.0857 -6.0851 -5.8984 -5.8981 -2.7222 -2.7213 -1.7302 -1.7297 -1.0897 -1.0884 -0.8313 -0.8290 -0.5191 -0.5166 5.0514 5.0515 5.8811 5.8813 8.6452 8.6468 9.7863 9.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1840 0.4427 ( 2707 PWs) bands (ev): -22.5229 -22.5229 -17.7776 -17.7776 -15.8242 -15.8240 -11.1287 -11.1282 -10.2054 -10.2053 -8.6907 -8.6903 -6.1199 -6.1196 -5.8867 -5.8866 -2.8225 -2.8214 -1.8197 -1.8190 -1.0799 -1.0784 -0.8672 -0.8658 -0.5116 -0.5098 4.9147 4.9148 6.0500 6.0502 8.7567 8.7593 9.8249 9.8255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1840-0.2680 ( 2711 PWs) bands (ev): -22.5174 -22.5174 -17.8235 -17.8235 -15.7881 -15.7881 -11.0707 -11.0706 -10.1850 -10.1848 -8.7402 -8.7401 -6.1546 -6.1544 -5.8469 -5.8468 -2.9195 -2.9186 -1.8998 -1.8989 -1.0806 -1.0795 -0.7888 -0.7879 -0.4578 -0.4564 4.7936 4.7937 6.2006 6.2009 8.5652 8.5669 9.7109 9.7115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1840-0.1258 ( 2705 PWs) bands (ev): -22.5290 -22.5290 -17.7703 -17.7702 -15.7935 -15.7934 -11.1362 -11.1356 -10.1874 -10.1871 -8.8174 -8.8171 -6.1350 -6.1345 -5.8238 -5.8238 -2.8467 -2.8457 -1.8875 -1.8865 -1.1313 -1.1305 -0.7140 -0.7132 -0.4214 -0.4203 4.8111 4.8112 6.1882 6.1887 8.3152 8.3159 9.7874 9.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1840 0.0163 ( 2705 PWs) bands (ev): -22.5459 -22.5459 -17.6678 -17.6678 -15.8358 -15.8357 -11.2830 -11.2825 -10.1940 -10.1937 -8.8202 -8.8198 -6.0974 -6.0971 -5.8407 -5.8406 -2.7231 -2.7223 -1.7841 -1.7833 -1.1790 -1.1783 -0.6988 -0.6980 -0.4113 -0.4103 4.9339 4.9341 6.0428 6.0434 8.2520 8.2524 9.7008 9.7015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3167 0.2124 ( 2714 PWs) bands (ev): -22.5453 -22.5453 -17.6255 -17.6255 -15.8860 -15.8860 -11.3839 -11.3839 -10.1696 -10.1696 -8.7296 -8.7295 -6.0371 -6.0369 -5.9765 -5.9762 -2.6959 -2.6951 -1.6383 -1.6378 -1.0562 -1.0549 -0.7458 -0.7447 -0.4619 -0.4602 5.1892 5.1895 5.7444 5.7448 8.5910 8.5918 9.6421 9.6432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3167 0.3545 ( 2706 PWs) bands (ev): -22.5363 -22.5363 -17.6828 -17.6828 -15.8560 -15.8559 -11.3046 -11.3040 -10.1624 -10.1623 -8.7764 -8.7761 -6.0615 -6.0612 -6.0027 -6.0024 -2.6590 -2.6582 -1.6482 -1.6477 -0.9725 -0.9711 -0.7693 -0.7687 -0.4943 -0.4927 5.1051 5.1054 5.8011 5.8014 8.8122 8.8140 9.7590 9.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3167 0.4967 ( 2704 PWs) bands (ev): -22.5197 -22.5197 -17.7844 -17.7844 -15.8117 -15.8116 -11.1598 -11.1592 -10.1560 -10.1558 -8.7798 -8.7795 -6.1064 -6.1059 -5.9705 -5.9704 -2.8095 -2.8086 -1.7506 -1.7499 -0.9645 -0.9631 -0.7634 -0.7627 -0.4701 -0.4685 4.9904 4.9906 5.9558 5.9561 8.7654 8.7673 9.8813 9.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3167-0.2140 ( 2707 PWs) bands (ev): -22.5122 -22.5122 -17.8290 -17.8290 -15.7979 -15.7979 -11.0888 -11.0887 -10.1576 -10.1575 -8.7427 -8.7425 -6.1269 -6.1266 -5.9116 -5.9115 -2.9591 -2.9583 -1.8574 -1.8566 -1.0211 -1.0200 -0.7541 -0.7534 -0.4384 -0.4372 4.9678 4.9680 6.0380 6.0384 8.5525 8.5532 9.7010 9.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3167-0.0719 ( 2721 PWs) bands (ev): -22.5215 -22.5215 -17.7755 -17.7754 -15.8276 -15.8275 -11.1412 -11.1407 -10.1835 -10.1834 -8.7233 -8.7228 -6.0878 -6.0876 -5.8853 -5.8852 -2.9184 -2.9175 -1.8634 -1.8628 -1.0901 -1.0890 -0.7697 -0.7691 -0.4617 -0.4605 5.0569 5.0571 5.9804 5.9808 8.4118 8.4124 9.7080 9.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3167 0.0703 ( 2712 PWs) bands (ev): -22.5380 -22.5380 -17.6737 -17.6737 -15.8712 -15.8710 -11.2947 -11.2942 -10.1869 -10.1868 -8.7108 -8.7104 -6.0441 -6.0438 -5.9187 -5.9185 -2.8001 -2.7993 -1.7476 -1.7472 -1.1157 -1.1145 -0.7543 -0.7537 -0.4678 -0.4665 5.1638 5.1641 5.8401 5.8406 8.4130 8.4137 9.6581 9.6582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3471-0.0574 ( 2704 PWs) bands (ev): -22.5469 -22.5469 -17.6222 -17.6222 -15.8620 -15.8620 -11.3805 -11.3803 -10.1893 -10.1892 -8.8274 -8.8273 -6.1263 -6.1252 -6.0061 -6.0056 -2.5259 -2.5253 -1.6023 -1.6022 -0.9224 -0.9217 -0.6299 -0.6297 -0.4284 -0.4277 5.2087 5.2089 5.6545 5.6546 8.8928 8.8939 9.1521 9.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3471 0.0848 ( 2707 PWs) bands (ev): -22.5384 -22.5384 -17.6792 -17.6792 -15.8284 -15.8282 -11.3053 -11.3046 -10.1774 -10.1771 -8.8836 -8.8834 -6.1556 -6.1546 -6.0138 -6.0132 -2.5293 -2.5287 -1.6112 -1.6110 -0.8741 -0.8736 -0.6228 -0.6220 -0.4276 -0.4266 5.1569 5.1570 5.6958 5.6959 8.9714 8.9723 9.2802 9.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3471 0.2269 ( 2707 PWs) bands (ev): -22.5200 -22.5200 -17.7798 -17.7797 -15.8051 -15.8050 -11.1571 -11.1564 -10.1843 -10.1840 -8.8010 -8.8009 -6.1732 -6.1721 -5.9758 -5.9752 -2.7541 -2.7533 -1.7300 -1.7297 -0.9069 -0.9063 -0.6898 -0.6880 -0.4258 -0.4239 5.1120 5.1121 5.8165 5.8167 8.8807 8.8813 9.6162 9.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3471-0.4838 ( 2714 PWs) bands (ev): -22.5100 -22.5100 -17.8239 -17.8239 -15.8162 -15.8162 -11.0716 -11.0715 -10.2070 -10.2067 -8.6704 -8.6700 -6.1690 -6.1682 -5.9213 -5.9208 -2.9342 -2.9339 -1.8575 -1.8572 -0.9774 -0.9766 -0.7820 -0.7806 -0.4420 -0.4404 5.1249 5.1249 5.8852 5.8853 8.6961 8.6967 9.6735 9.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3471-0.3417 ( 2715 PWs) bands (ev): -22.5188 -22.5188 -17.7705 -17.7705 -15.8487 -15.8486 -11.1246 -11.1241 -10.2365 -10.2364 -8.6326 -8.6321 -6.1276 -6.1269 -5.9099 -5.9095 -2.8925 -2.8918 -1.8616 -1.8613 -1.0270 -1.0262 -0.7939 -0.7928 -0.4742 -0.4729 5.1719 5.1720 5.8509 5.8510 8.5978 8.5989 9.6351 9.6358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3471-0.1995 ( 2711 PWs) bands (ev): -22.5372 -22.5372 -17.6695 -17.6695 -15.8712 -15.8711 -11.2877 -11.2873 -10.2235 -10.2235 -8.7051 -8.7049 -6.1048 -6.1038 -5.9565 -5.9561 -2.7069 -2.7060 -1.7243 -1.7241 -1.0022 -1.0014 -0.7025 -0.7017 -0.4710 -0.4699 5.2098 5.2099 5.7418 5.7419 8.6968 8.6978 9.3604 9.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2144-0.0034 ( 2684 PWs) bands (ev): -22.5546 -22.5546 -17.6115 -17.6115 -15.8240 -15.8239 -11.3578 -11.3577 -10.2380 -10.2378 -8.9389 -8.9387 -6.2231 -6.2219 -5.9608 -5.9602 -2.3856 -2.3847 -1.6116 -1.6113 -0.9403 -0.9398 -0.4802 -0.4795 -0.3413 -0.3406 5.0704 5.0707 5.7151 5.7154 8.4385 8.4387 9.7489 9.7491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2144 0.1387 ( 2701 PWs) bands (ev): -22.5442 -22.5442 -17.6677 -17.6677 -15.8108 -15.8106 -11.2804 -11.2797 -10.2405 -10.2401 -8.9075 -8.9074 -6.2338 -6.2324 -5.9541 -5.9534 -2.4718 -2.4705 -1.6273 -1.6270 -0.9505 -0.9499 -0.5294 -0.5284 -0.3654 -0.3642 5.1546 5.1548 5.6732 5.6734 8.6262 8.6266 9.6530 9.6534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2144 0.2809 ( 2704 PWs) bands (ev): -22.5234 -22.5234 -17.7684 -17.7683 -15.8109 -15.8107 -11.1244 -11.1237 -10.2614 -10.2609 -8.7319 -8.7316 -6.2386 -6.2371 -5.9109 -5.9102 -2.7342 -2.7330 -1.7464 -1.7460 -1.0252 -1.0246 -0.7010 -0.6997 -0.3935 -0.3920 5.1522 5.1525 5.7822 5.7824 8.9980 8.9988 9.4577 9.4591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2144-0.4299 ( 2716 PWs) bands (ev): -22.5130 -22.5129 -17.8134 -17.8134 -15.8241 -15.8241 -11.0386 -11.0385 -10.2818 -10.2815 -8.5888 -8.5885 -6.2356 -6.2347 -5.8703 -5.8697 -2.9006 -2.9001 -1.8670 -1.8664 -1.1069 -1.1063 -0.7857 -0.7846 -0.4073 -0.4065 5.0857 5.0859 5.9079 5.9082 8.8645 8.8652 9.6439 9.6449 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 = 0.2500-0.2144-0.2877 ( 2705 PWs) bands (ev): -22.5236 -22.5236 -17.7605 -17.7605 -15.8358 -15.8356 -11.1030 -11.1025 -10.2948 -10.2947 -8.6348 -8.6346 -6.2110 -6.2098 -5.8759 -5.8754 -2.7980 -2.7969 -1.8499 -1.8494 -1.0925 -1.0921 -0.7382 -0.7374 -0.4171 -0.4167 5.0252 5.0254 5.9263 5.9267 8.9110 8.9122 9.2965 9.2975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2144-0.1456 ( 2702 PWs) bands (ev): -22.5444 -22.5444 -17.6596 -17.6595 -15.8356 -15.8355 -11.2685 -11.2681 -10.2694 -10.2693 -8.8079 -8.8078 -6.2048 -6.2034 -5.9231 -5.9226 -2.5459 -2.5446 -1.7137 -1.7134 -1.0000 -0.9998 -0.5852 -0.5844 -0.3995 -0.3989 5.0119 5.0122 5.8391 5.8395 8.6551 8.6554 9.4441 9.4446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0816 0.0505 ( 2681 PWs) bands (ev): -22.5605 -22.5605 -17.6043 -17.6043 -15.8099 -15.8099 -11.3382 -11.3382 -10.2674 -10.2673 -8.9547 -8.9545 -6.2443 -6.2433 -5.8772 -5.8767 -2.3993 -2.3981 -1.6767 -1.6762 -1.0532 -1.0526 -0.4585 -0.4582 -0.3110 -0.3104 4.9424 4.9427 5.8527 5.8529 8.2083 8.2084 10.0376 10.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0816 0.1927 ( 2704 PWs) bands (ev): -22.5478 -22.5478 -17.6600 -17.6600 -15.8208 -15.8206 -11.2547 -11.2540 -10.2890 -10.2887 -8.8221 -8.8219 -6.2414 -6.2398 -5.8669 -5.8663 -2.5350 -2.5335 -1.6965 -1.6959 -1.0877 -1.0874 -0.5844 -0.5832 -0.3953 -0.3942 5.0925 5.0928 5.7695 5.7697 8.5611 8.5613 9.7380 9.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0816 0.3348 ( 2706 PWs) bands (ev): -22.5265 -22.5265 -17.7618 -17.7618 -15.8226 -15.8224 -11.0940 -11.0933 -10.3109 -10.3105 -8.6360 -8.6358 -6.2484 -6.2470 -5.8343 -5.8336 -2.7693 -2.7681 -1.7977 -1.7970 -1.1845 -1.1843 -0.7756 -0.7744 -0.4117 -0.4111 5.0729 5.0731 5.8738 5.8740 8.9406 8.9414 9.6321 9.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0816-0.3759 ( 2707 PWs) bands (ev): -22.5181 -22.5181 -17.8081 -17.8081 -15.8136 -15.8136 -11.0208 -11.0207 -10.3096 -10.3096 -8.5826 -8.5825 -6.2602 -6.2594 -5.8092 -5.8086 -2.8651 -2.8645 -1.8937 -1.8931 -1.2210 -1.2207 -0.8059 -0.8047 -0.3975 -0.3965 4.9246 4.9247 6.0348 6.0350 8.9515 8.9526 9.6407 9.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0816-0.2338 ( 2710 PWs) bands (ev): -22.5312 -22.5312 -17.7556 -17.7555 -15.8014 -15.8013 -11.0971 -11.0965 -10.3014 -10.3011 -8.7309 -8.7308 -6.2496 -6.2482 -5.8177 -5.8173 -2.7148 -2.7136 -1.8708 -1.8705 -1.1335 -1.1332 -0.7046 -0.7034 -0.3786 -0.3775 4.8089 4.8090 6.0819 6.0821 8.6896 8.6904 9.7496 9.7505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0816-0.0916 ( 2702 PWs) bands (ev): -22.5524 -22.5524 -17.6539 -17.6538 -15.7994 -15.7993 -11.2559 -11.2554 -10.2786 -10.2784 -8.9154 -8.9153 -6.2422 -6.2410 -5.8529 -5.8525 -2.4843 -2.4831 -1.7574 -1.7571 -1.0632 -1.0628 -0.5099 -0.5096 -0.3446 -0.3441 4.8131 4.8133 5.9994 5.9997 8.2804 8.2807 10.1419 10.1430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768 0.1567 ( 2693 PWs) bands (ev): -22.5329 -22.5329 -17.6158 -17.6158 -15.8459 -15.8459 -11.3617 -11.3617 -10.2195 -10.2194 -8.7491 -8.7489 -6.1984 -6.1973 -6.0005 -5.9998 -2.6262 -2.6258 -1.7228 -1.7227 -1.3128 -1.3126 -0.7027 -0.7019 -0.4336 -0.4327 5.0238 5.0239 5.8655 5.8657 8.8970 8.8972 9.6780 9.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768 0.2989 ( 2702 PWs) bands (ev): -22.5221 -22.5221 -17.6695 -17.6694 -15.8438 -15.8436 -11.2744 -11.2738 -10.2372 -10.2371 -8.6745 -8.6742 -6.1917 -6.1907 -6.0039 -6.0030 -2.7004 -2.6999 -1.7650 -1.7646 -1.3236 -1.3231 -0.7625 -0.7604 -0.5128 -0.5107 5.0395 5.0395 5.8705 5.8705 8.9931 8.9948 10.0866 10.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768 0.4410 ( 2709 PWs) bands (ev): -22.5057 -22.5057 -17.7694 -17.7693 -15.8063 -15.8062 -11.1190 -11.1185 -10.2381 -10.2380 -8.6616 -8.6612 -6.1796 -6.1786 -6.0189 -6.0179 -2.8095 -2.8089 -1.8971 -1.8966 -1.3236 -1.3231 -0.8053 -0.8038 -0.5104 -0.5087 4.8456 4.8457 6.0987 6.0988 9.1377 9.1404 10.2224 10.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768-0.2697 ( 2705 PWs) bands (ev): -22.5000 -22.5000 -17.8155 -17.8155 -15.7704 -15.7704 -11.0605 -11.0604 -10.2166 -10.2165 -8.7140 -8.7138 -6.1940 -6.1933 -6.0122 -6.0116 -2.8730 -2.8728 -1.9912 -1.9909 -1.2685 -1.2680 -0.7683 -0.7673 -0.4572 -0.4560 4.6576 4.6577 6.3043 6.3045 9.0834 9.0853 10.0715 10.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768-0.1276 ( 2705 PWs) bands (ev): -22.5111 -22.5110 -17.7653 -17.7653 -15.7712 -15.7710 -11.1322 -11.1316 -10.2117 -10.2114 -8.8057 -8.8055 -6.1868 -6.1860 -6.0088 -6.0084 -2.7704 -2.7698 -1.9466 -1.9460 -1.2655 -1.2654 -0.7020 -0.7015 -0.4225 -0.4218 4.6637 4.6638 6.2760 6.2764 8.8918 8.8931 9.9853 9.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0768 0.0146 ( 2687 PWs) bands (ev): -22.5274 -22.5274 -17.6656 -17.6656 -15.8091 -15.8089 -11.2808 -11.2802 -10.2137 -10.2134 -8.8250 -8.8246 -6.1848 -6.1838 -6.0085 -6.0079 -2.6313 -2.6311 -1.8069 -1.8064 -1.3069 -1.3069 -0.6781 -0.6779 -0.4059 -0.4056 4.8456 4.8457 6.0542 6.0547 8.8289 8.8298 9.7509 9.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2095 0.2107 ( 2703 PWs) bands (ev): -22.5285 -22.5285 -17.6215 -17.6215 -15.8617 -15.8617 -11.3747 -11.3747 -10.1950 -10.1949 -8.7084 -8.7084 -6.1863 -6.1861 -6.0178 -6.0176 -2.6812 -2.6801 -1.6885 -1.6880 -1.2859 -1.2849 -0.7433 -0.7417 -0.4518 -0.4503 5.1033 5.1034 5.8050 5.8054 8.8619 8.8627 10.0897 10.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2095 0.3528 ( 2709 PWs) bands (ev): -22.5199 -22.5199 -17.6763 -17.6763 -15.8362 -15.8361 -11.2933 -11.2928 -10.1931 -10.1930 -8.7381 -8.7378 -6.1899 -6.1897 -6.0456 -6.0453 -2.6603 -2.6591 -1.7321 -1.7315 -1.2266 -1.2255 -0.7685 -0.7670 -0.4797 -0.4778 4.9951 4.9953 5.8764 5.8766 9.0282 9.0303 10.3552 10.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2095 0.4950 ( 2703 PWs) bands (ev): -22.5043 -22.5043 -17.7758 -17.7757 -15.7908 -15.7907 -11.1453 -11.1448 -10.1877 -10.1875 -8.7512 -8.7509 -6.1613 -6.1609 -6.0807 -6.0804 -2.7893 -2.7880 -1.8636 -1.8628 -1.2019 -1.2009 -0.7673 -0.7668 -0.4640 -0.4628 4.7981 4.7983 6.1142 6.1144 9.0740 9.0762 10.3167 10.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2095-0.2157 ( 2711 PWs) bands (ev): -22.4974 -22.4974 -17.8207 -17.8207 -15.7712 -15.7712 -11.0773 -11.0773 -10.1831 -10.1831 -8.7373 -8.7372 -6.1583 -6.1581 -6.0585 -6.0584 -2.9176 -2.9166 -1.9677 -1.9668 -1.2207 -1.2199 -0.7475 -0.7469 -0.4365 -0.4358 4.7224 4.7226 6.2583 6.2586 8.9281 8.9293 10.1064 10.1078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2095-0.0736 ( 2701 PWs) bands (ev): -22.5062 -22.5062 -17.7695 -17.7694 -15.7963 -15.7961 -11.1350 -11.1345 -10.2014 -10.2013 -8.7340 -8.7336 -6.1358 -6.1356 -6.0351 -6.0348 -2.8678 -2.8668 -1.9371 -1.9362 -1.2882 -1.2874 -0.7406 -0.7400 -0.4597 -0.4593 4.8441 4.8443 6.1676 6.1681 8.8275 8.8286 9.9689 9.9704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2095 0.0685 ( 2708 PWs) bands (ev): -22.5217 -22.5217 -17.6700 -17.6699 -15.8413 -15.8411 -11.2876 -11.2871 -10.2058 -10.2057 -8.7156 -8.7152 -6.1478 -6.1476 -6.0188 -6.0184 -2.7555 -2.7546 -1.7883 -1.7876 -1.3305 -1.3296 -0.7341 -0.7334 -0.4649 -0.4643 5.0333 5.0334 5.9456 5.9461 8.8016 8.8025 9.8841 9.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3423 0.2646 ( 2708 PWs) bands (ev): -22.5263 -22.5263 -17.6230 -17.6230 -15.8498 -15.8498 -11.3822 -11.3822 -10.1948 -10.1947 -8.7778 -8.7777 -6.2494 -6.2490 -6.0902 -6.0896 -2.5488 -2.5477 -1.6310 -1.6307 -1.1254 -1.1240 -0.6506 -0.6494 -0.4118 -0.4102 5.1881 5.1884 5.6719 5.6723 9.1215 9.1226 9.7502 9.7509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3423 0.4068 ( 2689 PWs) bands (ev): -22.5186 -22.5186 -17.6779 -17.6778 -15.8158 -15.8156 -11.3058 -11.3052 -10.1842 -10.1840 -8.8390 -8.8387 -6.2543 -6.2539 -6.1183 -6.1177 -2.5359 -2.5349 -1.6657 -1.6651 -1.0629 -1.0617 -0.6456 -0.6453 -0.4117 -0.4104 5.0399 5.0402 5.7830 5.7833 9.2778 9.2795 9.7084 9.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3423 0.5489 ( 2709 PWs) bands (ev): -22.5018 -22.5018 -17.7759 -17.7759 -15.7863 -15.7862 -11.1565 -11.1559 -10.1893 -10.1890 -8.7854 -8.7854 -6.1980 -6.1974 -6.1486 -6.1476 -2.7478 -2.7466 -1.8234 -1.8227 -1.0732 -1.0721 -0.6778 -0.6767 -0.4074 -0.4057 4.9325 4.9327 5.9680 5.9683 9.1399 9.1411 10.0945 10.0954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3423-0.1618 ( 2710 PWs) bands (ev): -22.4926 -22.4926 -17.8196 -17.8196 -15.7917 -15.7917 -11.0734 -11.0733 -10.2072 -10.2071 -8.6792 -8.6789 -6.1591 -6.1583 -6.1263 -6.1257 -2.9278 -2.9269 -1.9648 -1.9641 -1.1339 -1.1329 -0.7353 -0.7347 -0.4237 -0.4225 4.9709 4.9710 6.0391 6.0394 8.9034 8.9042 10.1159 10.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3423-0.0196 ( 2702 PWs) bands (ev): -22.5005 -22.5005 -17.7684 -17.7683 -15.8247 -15.8246 -11.1283 -11.1278 -10.2342 -10.2341 -8.6376 -8.6371 -6.1344 -6.1331 -6.1038 -6.1024 -2.8944 -2.8934 -1.9456 -1.9451 -1.1845 -1.1835 -0.7610 -0.7604 -0.4606 -0.4596 5.1148 5.1150 5.9381 5.9385 8.7873 8.7884 10.1306 10.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3423 0.1225 ( 2706 PWs) bands (ev): -22.5174 -22.5174 -17.6700 -17.6700 -15.8533 -15.8532 -11.2903 -11.2899 -10.2247 -10.2246 -8.6806 -8.6803 -6.1880 -6.1875 -6.0796 -6.0787 -2.7229 -2.7218 -1.7707 -1.7704 -1.1886 -1.1874 -0.6984 -0.6976 -0.4548 -0.4535 5.2247 5.2249 5.7548 5.7552 8.8848 8.8858 10.1163 10.1171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3215-0.0051 ( 2691 PWs) bands (ev): -22.5286 -22.5286 -17.6188 -17.6188 -15.8218 -15.8218 -11.3771 -11.3770 -10.2186 -10.2185 -8.8843 -8.8842 -6.3066 -6.3058 -6.1579 -6.1575 -2.3743 -2.3739 -1.6043 -1.6042 -0.9753 -0.9748 -0.5184 -0.5182 -0.3555 -0.3550 5.1780 5.1782 5.6097 5.6097 9.1283 9.1286 9.6425 9.6429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3215 0.1370 ( 2694 PWs) bands (ev): -22.5196 -22.5196 -17.6725 -17.6725 -15.8030 -15.8028 -11.2994 -11.2988 -10.2191 -10.2188 -8.8790 -8.8789 -6.3034 -6.3026 -6.1615 -6.1605 -2.4474 -2.4466 -1.6484 -1.6481 -0.9682 -0.9679 -0.5478 -0.5466 -0.3616 -0.3603 5.1376 5.1378 5.6710 5.6711 9.2149 9.2155 9.6463 9.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3215 0.2792 ( 2704 PWs) bands (ev): -22.5005 -22.5005 -17.7696 -17.7695 -15.7977 -15.7975 -11.1419 -11.1413 -10.2402 -10.2398 -8.7328 -8.7327 -6.2519 -6.2506 -6.1541 -6.1527 -2.7244 -2.7233 -1.8368 -1.8364 -1.0107 -1.0105 -0.6814 -0.6801 -0.3770 -0.3753 5.1163 5.1165 5.8225 5.8226 9.1419 9.1421 9.8102 9.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3215-0.4316 ( 2700 PWs) bands (ev): -22.4904 -22.4904 -17.8134 -17.8134 -15.8112 -15.8112 -11.0545 -11.0544 -10.2620 -10.2618 -8.5942 -8.5939 -6.2151 -6.2138 -6.1293 -6.1282 -2.9149 -2.9147 -1.9915 -1.9913 -1.0499 -1.0496 -0.7916 -0.7909 -0.3918 -0.3908 5.1363 5.1363 5.9100 5.9100 8.8289 8.8294 10.1379 10.1385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3215-0.2894 ( 2704 PWs) bands (ev): -22.4997 -22.4997 -17.7631 -17.7630 -15.8284 -15.8283 -11.1193 -11.1187 -10.2762 -10.2761 -8.6121 -8.6119 -6.1901 -6.1886 -6.1413 -6.1401 -2.8277 -2.8267 -1.9486 -1.9485 -1.0622 -1.0618 -0.7593 -0.7589 -0.4094 -0.4088 5.1622 5.1624 5.8680 5.8681 8.8720 8.8729 10.0160 10.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3215-0.1473 ( 2704 PWs) bands (ev): -22.5188 -22.5188 -17.6657 -17.6656 -15.8336 -15.8334 -11.2865 -11.2861 -10.2515 -10.2514 -8.7548 -8.7547 -6.2446 -6.2438 -6.1491 -6.1480 -2.5631 -2.5619 -1.7493 -1.7492 -1.0287 -1.0281 -0.6135 -0.6134 -0.3984 -0.3976 5.1773 5.1776 5.7254 5.7255 9.2372 9.2385 9.4840 9.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1888 0.0488 ( 2681 PWs) bands (ev): -22.5330 -22.5330 -17.6130 -17.6130 -15.8056 -15.8056 -11.3637 -11.3636 -10.2440 -10.2440 -8.9240 -8.9239 -6.3115 -6.3097 -6.1431 -6.1418 -2.3389 -2.3379 -1.6112 -1.6109 -1.0474 -1.0467 -0.4631 -0.4626 -0.3187 -0.3179 5.0915 5.0918 5.6678 5.6681 8.8553 8.8556 9.9466 9.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1888 0.1910 ( 2699 PWs) bands (ev): -22.5218 -22.5218 -17.6656 -17.6655 -15.8108 -15.8106 -11.2801 -11.2795 -10.2639 -10.2636 -8.8196 -8.8195 -6.3010 -6.2992 -6.1219 -6.1204 -2.4895 -2.4880 -1.6637 -1.6634 -1.0989 -1.0981 -0.5590 -0.5579 -0.3652 -0.3641 5.1990 5.1992 5.6503 5.6505 9.1454 9.1456 9.6603 9.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1888 0.3331 ( 2705 PWs) bands (ev): -22.5019 -22.5019 -17.7631 -17.7631 -15.8130 -15.8129 -11.1168 -11.1161 -10.2895 -10.2892 -8.6413 -8.6412 -6.2678 -6.2659 -6.0951 -6.0936 -2.7689 -2.7677 -1.8532 -1.8528 -1.1506 -1.1499 -0.7313 -0.7303 -0.3861 -0.3851 5.1661 5.1663 5.8182 5.8183 9.1149 9.1154 9.8509 9.8519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1888-0.3776 ( 2700 PWs) bands (ev): -22.4931 -22.4931 -17.8083 -17.8083 -15.8102 -15.8101 -11.0389 -11.0388 -10.2942 -10.2941 -8.5672 -8.5671 -6.2528 -6.2514 -6.0811 -6.0800 -2.8958 -2.8953 -1.9849 -1.9843 -1.1620 -1.1613 -0.7824 -0.7818 -0.3828 -0.3826 5.0551 5.0552 5.9718 5.9721 8.9702 8.9705 10.0449 10.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1888-0.2355 ( 2697 PWs) bands (ev): -22.5046 -22.5046 -17.7589 -17.7588 -15.8035 -15.8034 -11.1161 -11.1156 -10.2876 -10.2874 -8.6850 -8.6848 -6.2462 -6.2443 -6.1077 -6.1065 -2.7325 -2.7312 -1.9159 -1.9154 -1.1140 -1.1134 -0.6904 -0.6901 -0.3753 -0.3745 4.9625 4.9627 5.9816 5.9819 9.2550 9.2560 9.5965 9.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1888-0.0933 ( 2690 PWs) bands (ev): -22.5245 -22.5245 -17.6614 -17.6613 -15.8012 -15.8010 -11.2796 -11.2791 -10.2607 -10.2605 -8.8622 -8.8621 -6.2751 -6.2731 -6.1403 -6.1389 -2.4554 -2.4541 -1.7301 -1.7297 -1.0513 -1.0508 -0.5274 -0.5272 -0.3504 -0.3497 4.9715 4.9719 5.8417 5.8421 9.0067 9.0070 9.8472 9.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0560 0.1028 ( 2697 PWs) bands (ev): -22.5351 -22.5351 -17.6116 -17.6116 -15.8178 -15.8178 -11.3559 -11.3558 -10.2446 -10.2446 -8.8582 -8.8580 -6.2656 -6.2638 -6.0577 -6.0565 -2.4602 -2.4589 -1.6675 -1.6671 -1.2213 -1.2205 -0.5536 -0.5534 -0.3645 -0.3640 5.0203 5.0206 5.7922 5.7925 8.8838 8.8841 9.7105 9.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0560 0.2449 ( 2693 PWs) bands (ev): -22.5231 -22.5231 -17.6641 -17.6640 -15.8311 -15.8309 -11.2675 -11.2670 -10.2731 -10.2729 -8.7161 -8.7159 -6.2530 -6.2512 -6.0370 -6.0356 -2.6202 -2.6188 -1.7085 -1.7079 -1.2874 -1.2869 -0.6451 -0.6442 -0.4607 -0.4597 5.1417 5.1418 5.7587 5.7589 9.1509 9.1517 9.6773 9.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0560 0.3871 ( 2703 PWs) bands (ev): -22.5045 -22.5045 -17.7631 -17.7630 -15.8172 -15.8171 -11.1049 -11.1043 -10.2892 -10.2890 -8.6042 -8.6039 -6.2338 -6.2322 -6.0256 -6.0243 -2.8152 -2.8141 -1.8668 -1.8660 -1.3307 -1.3303 -0.7668 -0.7659 -0.4698 -0.4688 5.0307 5.0308 5.9475 5.9477 9.1672 9.1690 10.0563 10.0575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0560-0.3237 ( 2710 PWs) bands (ev): -22.4979 -22.4979 -17.8094 -17.8094 -15.7898 -15.7898 -11.0409 -11.0409 -10.2729 -10.2729 -8.6292 -8.6289 -6.2400 -6.2387 -6.0238 -6.0229 -2.8663 -2.8656 -1.9743 -1.9737 -1.2849 -1.2843 -0.7632 -0.7621 -0.4337 -0.4322 4.8245 4.8245 6.1485 6.1487 9.2851 9.2872 9.8552 9.8567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0560-0.1815 ( 2703 PWs) bands (ev): -22.5102 -22.5102 -17.7600 -17.7600 -15.7748 -15.7747 -11.1223 -11.1217 -10.2560 -10.2557 -8.7819 -8.7818 -6.2409 -6.2394 -6.0438 -6.0429 -2.7047 -2.7035 -1.9162 -1.9159 -1.2054 -1.2048 -0.6565 -0.6553 -0.3985 -0.3969 4.7267 4.7269 6.1690 6.1692 9.1112 9.1124 9.9281 9.9291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0560-0.0394 ( 2689 PWs) bands (ev): -22.5288 -22.5288 -17.6614 -17.6613 -15.7888 -15.7886 -11.2766 -11.2760 -10.2418 -10.2416 -8.8974 -8.8971 -6.2510 -6.2493 -6.0644 -6.0634 -2.4921 -2.4909 -1.7654 -1.7649 -1.1885 -1.1878 -0.5523 -0.5522 -0.3554 -0.3548 4.8198 4.8201 5.9930 5.9933 8.8275 8.8282 9.9508 9.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1024-0.2090 ( 2704 PWs) bands (ev): -22.5220 -22.5220 -17.6193 -17.6193 -15.8504 -15.8504 -11.3696 -11.3696 -10.2084 -10.2084 -8.7024 -8.7024 -6.2542 -6.2542 -6.0145 -6.0145 -2.6653 -2.6653 -1.7222 -1.7222 -1.3830 -1.3830 -0.7460 -0.7460 -0.4549 -0.4549 5.0599 5.0599 5.8223 5.8223 9.0053 9.0053 10.2007 10.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1024-0.0668 ( 2698 PWs) bands (ev): -22.5145 -22.5145 -17.6705 -17.6705 -15.8273 -15.8272 -11.2853 -11.2847 -10.2127 -10.2126 -8.7219 -8.7215 -6.2329 -6.2328 -6.0320 -6.0318 -2.6885 -2.6882 -1.7936 -1.7931 -1.3856 -1.3854 -0.7500 -0.7492 -0.4764 -0.4754 4.9533 4.9534 5.9415 5.9418 9.1142 9.1156 10.0801 10.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1024 0.0753 ( 2702 PWs) bands (ev): -22.4993 -22.4993 -17.7692 -17.7691 -15.7819 -15.7818 -11.1345 -11.1340 -10.2079 -10.2078 -8.7393 -8.7389 -6.1979 -6.1978 -6.0711 -6.0709 -2.7985 -2.7980 -1.9506 -1.9501 -1.3426 -1.3424 -0.7569 -0.7565 -0.4673 -0.4667 4.7203 4.7204 6.2140 6.2143 9.2419 9.2439 10.0837 10.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1024-0.6354 ( 2702 PWs) bands (ev): -22.4916 -22.4916 -17.8168 -17.8168 -15.7595 -15.7595 -11.0711 -11.0711 -10.1970 -10.1970 -8.7345 -8.7345 -6.1926 -6.1926 -6.0862 -6.0862 -2.8818 -2.8818 -2.0282 -2.0282 -1.3045 -1.3045 -0.7588 -0.7588 -0.4426 -0.4426 4.6024 4.6024 6.3582 6.3582 9.2357 9.2357 10.1646 10.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0304-0.1550 ( 2697 PWs) bands (ev): -22.5218 -22.5218 -17.6188 -17.6188 -15.8392 -15.8392 -11.3709 -11.3709 -10.2144 -10.2144 -8.7556 -8.7554 -6.2930 -6.2920 -6.0588 -6.0581 -2.5789 -2.5776 -1.6788 -1.6784 -1.3126 -1.3117 -0.6703 -0.6694 -0.4223 -0.4214 5.0877 5.0879 5.7577 5.7580 9.1859 9.1866 9.8088 9.8091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0304-0.0129 ( 2701 PWs) bands (ev): -22.5153 -22.5153 -17.6709 -17.6708 -15.8041 -15.8039 -11.2923 -11.2917 -10.2063 -10.2061 -8.8237 -8.8234 -6.2788 -6.2777 -6.0894 -6.0886 -2.5634 -2.5622 -1.7590 -1.7585 -1.2582 -1.2573 -0.6596 -0.6590 -0.4096 -0.4086 4.8928 4.8931 5.9232 5.9234 9.3335 9.3353 9.7315 9.7331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0304 0.1293 ( 2706 PWs) bands (ev): -22.4990 -22.4990 -17.7686 -17.7686 -15.7702 -15.7700 -11.1426 -11.1420 -10.2085 -10.2082 -8.7890 -8.7888 -6.2345 -6.2331 -6.1179 -6.1168 -2.7389 -2.7376 -1.9196 -1.9190 -1.2384 -1.2376 -0.6874 -0.6867 -0.4172 -0.4161 4.7169 4.7171 6.1708 6.1710 9.3626 9.3636 9.9698 9.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0304-0.5815 ( 2699 PWs) bands (ev): -22.4892 -22.4892 -17.8149 -17.8149 -15.7719 -15.7719 -11.0645 -11.0645 -10.2200 -10.2199 -8.6927 -8.6924 -6.2103 -6.2090 -6.1094 -6.1083 -2.8892 -2.8882 -2.0148 -2.0141 -1.2870 -1.2862 -0.7354 -0.7347 -0.4445 -0.4434 4.7353 4.7353 6.2386 6.2389 9.3005 9.3019 10.0838 10.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0304-0.4393 ( 2704 PWs) bands (ev): -22.4960 -22.4960 -17.7665 -17.7665 -15.8062 -15.8060 -11.1220 -11.1214 -10.2436 -10.2435 -8.6460 -8.6455 -6.2108 -6.2097 -6.0785 -6.0774 -2.8526 -2.8516 -1.9425 -1.9417 -1.3592 -1.3585 -0.7532 -0.7528 -0.4944 -0.4938 4.9351 4.9352 6.0622 6.0625 9.1679 9.1698 10.1694 10.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0304-0.2972 ( 2701 PWs) bands (ev): -22.5122 -22.5122 -17.6684 -17.6684 -15.8394 -15.8392 -11.2813 -11.2808 -10.2383 -10.2382 -8.6716 -8.6713 -6.2571 -6.2562 -6.0504 -6.0494 -2.7135 -2.7123 -1.7625 -1.7619 -1.3742 -1.3735 -0.7062 -0.7058 -0.4892 -0.4889 5.1164 5.1165 5.8225 5.8228 9.0900 9.0910 10.2446 10.2454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632-0.1011 ( 2692 PWs) bands (ev): -22.5212 -22.5212 -17.6179 -17.6179 -15.8164 -15.8164 -11.3741 -11.3740 -10.2257 -10.2257 -8.8575 -8.8574 -6.3674 -6.3665 -6.1473 -6.1465 -2.4023 -2.4012 -1.6279 -1.6277 -1.1191 -1.1179 -0.5337 -0.5329 -0.3521 -0.3509 5.1382 5.1385 5.6378 5.6382 9.3171 9.3172 9.6544 9.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632 0.0411 ( 2691 PWs) bands (ev): -22.5137 -22.5137 -17.6691 -17.6690 -15.7929 -15.7927 -11.2955 -11.2949 -10.2250 -10.2248 -8.8740 -8.8739 -6.3442 -6.3431 -6.1666 -6.1656 -2.4530 -2.4518 -1.7145 -1.7140 -1.0824 -1.0815 -0.5458 -0.5454 -0.3555 -0.3544 4.9793 4.9798 5.8006 5.8009 9.3692 9.3696 9.7412 9.7423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632 0.1832 ( 2713 PWs) bands (ev): -22.4954 -22.4954 -17.7654 -17.7654 -15.7830 -15.7828 -11.1383 -11.1376 -10.2440 -10.2437 -8.7473 -8.7471 -6.2748 -6.2734 -6.1801 -6.1787 -2.7112 -2.7098 -1.9103 -1.9097 -1.1150 -1.1143 -0.6509 -0.6500 -0.3789 -0.3773 4.9200 4.9203 5.9843 5.9846 9.4433 9.4441 9.8710 9.8717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632-0.5275 ( 2701 PWs) bands (ev): -22.4846 -22.4846 -17.8110 -17.8110 -15.7967 -15.7967 -11.0528 -11.0528 -10.2636 -10.2635 -8.6062 -8.6059 -6.2363 -6.2346 -6.1659 -6.1644 -2.9014 -2.9006 -2.0351 -2.0345 -1.1745 -1.1736 -0.7521 -0.7519 -0.4011 -0.4002 5.0078 5.0078 6.0156 6.0159 9.0849 9.0858 10.3563 10.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632-0.3854 ( 2694 PWs) bands (ev): -22.4923 -22.4923 -17.7632 -17.7632 -15.8187 -15.8186 -11.1183 -11.1177 -10.2781 -10.2778 -8.6021 -8.6019 -6.2560 -6.2546 -6.1381 -6.1367 -2.8349 -2.8338 -1.9545 -1.9541 -1.2005 -1.1997 -0.7481 -0.7475 -0.4237 -0.4229 5.1558 5.1560 5.8729 5.8731 9.0410 9.0420 10.4192 10.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1632-0.2432 ( 2697 PWs) bands (ev): -22.5107 -22.5107 -17.6666 -17.6666 -15.8284 -15.8283 -11.2843 -11.2837 -10.2568 -10.2567 -8.7254 -8.7253 -6.3230 -6.3219 -6.1293 -6.1280 -2.5920 -2.5906 -1.7423 -1.7420 -1.1811 -1.1801 -0.6229 -0.6220 -0.4093 -0.4081 5.2282 5.2285 5.6782 5.6784 9.3194 9.3203 9.7530 9.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5007-0.3708 ( 2694 PWs) bands (ev): -22.5209 -22.5209 -17.6175 -17.6175 -15.8050 -15.8050 -11.3759 -11.3759 -10.2309 -10.2309 -8.9066 -8.9066 -6.4046 -6.4046 -6.1896 -6.1896 -2.3154 -2.3154 -1.6132 -1.6132 -0.9929 -0.9929 -0.4709 -0.4709 -0.3235 -0.3235 5.1593 5.1593 5.5832 5.5832 9.1642 9.1642 9.9317 9.9317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5007-0.2287 ( 2696 PWs) bands (ev): -22.5114 -22.5114 -17.6670 -17.6669 -15.8052 -15.8050 -11.2915 -11.2909 -10.2500 -10.2498 -8.8259 -8.8258 -6.3655 -6.3654 -6.1865 -6.1855 -2.4582 -2.4571 -1.7221 -1.7219 -1.0183 -1.0180 -0.5488 -0.5480 -0.3503 -0.3493 5.1412 5.1415 5.6851 5.6853 9.4055 9.4056 9.6701 9.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5007-0.0866 ( 2700 PWs) bands (ev): -22.4921 -22.4921 -17.7627 -17.7627 -15.8072 -15.8071 -11.1265 -11.1259 -10.2778 -10.2775 -8.6538 -8.6538 -6.2836 -6.2834 -6.1925 -6.1913 -2.7556 -2.7545 -1.9461 -1.9459 -1.0581 -1.0578 -0.7137 -0.7132 -0.3671 -0.3663 5.1347 5.1350 5.8501 5.8502 9.1425 9.1432 10.0296 10.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5007-0.7973 ( 2694 PWs) bands (ev): -22.4823 -22.4823 -17.8091 -17.8091 -15.8090 -15.8090 -11.0477 -11.0477 -10.2842 -10.2842 -8.5614 -8.5614 -6.2404 -6.2404 -6.2023 -6.2023 -2.9099 -2.9099 -2.0603 -2.0603 -1.0707 -1.0707 -0.7955 -0.7955 -0.3672 -0.3672 5.1383 5.1383 5.9232 5.9232 8.8926 8.8926 10.4488 10.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2014 ev ! total energy = -96.28806534 Ry Harris-Foulkes estimate = -96.28806534 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.31860962 Ry hartree contribution = 47.80068449 Ry xc contribution = -29.29070059 Ry ewald contribution = -37.47943961 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H2CN4.save init_run : 8.44s CPU 4.46s WALL ( 1 calls) electrons : 232.42s CPU 121.49s WALL ( 1 calls) Called by init_run: wfcinit : 7.91s CPU 4.14s WALL ( 1 calls) potinit : 0.21s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 200.34s CPU 104.62s WALL ( 10 calls) sum_band : 31.62s CPU 16.60s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.08s CPU 0.04s WALL ( 11 calls) newd : 0.17s CPU 0.09s WALL ( 11 calls) mix_rho : 0.06s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.23s WALL ( 3108 calls) cegterg : 197.82s CPU 103.26s WALL ( 1480 calls) Called by sum_band: sum_band:bec : 1.75s CPU 0.92s WALL ( 1480 calls) addusdens : 0.11s CPU 0.06s WALL ( 10 calls) Called by *egterg: h_psi : 137.22s CPU 72.50s WALL ( 5333 calls) s_psi : 2.83s CPU 1.49s WALL ( 5333 calls) g_psi : 0.23s CPU 0.09s WALL ( 3705 calls) cdiaghg : 51.68s CPU 26.38s WALL ( 5185 calls) cegterg:over : 4.55s CPU 2.30s WALL ( 3705 calls) cegterg:upda : 3.28s CPU 1.68s WALL ( 3705 calls) cegterg:last : 1.35s CPU 0.68s WALL ( 1480 calls) cdiaghg:chol : 2.64s CPU 1.37s WALL ( 5185 calls) cdiaghg:inve : 1.03s CPU 0.48s WALL ( 5185 calls) cdiaghg:para : 3.01s CPU 1.54s WALL ( 10370 calls) Called by h_psi: h_psi:vloc : 128.75s CPU 67.98s WALL ( 5333 calls) h_psi:vnl : 8.26s CPU 4.43s WALL ( 5333 calls) add_vuspsi : 3.87s CPU 2.04s WALL ( 5333 calls) General routines calbec : 5.86s CPU 3.16s WALL ( 6813 calls) fft : 0.22s CPU 0.12s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 147.53s CPU 77.99s WALL ( 662992 calls) interpolate : 0.09s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 64.40s CPU 34.08s WALL ( 663401 calls) PWSCF : 4m 5.52s CPU 2m14.93s WALL This run was terminated on: 15:43: 6 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=