Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 26 8 1085 454 82 Max 47 27 9 1090 467 86 Sum 1679 945 297 39123 16549 2991 bravais-lattice index = 14 lattice parameter (alat) = 9.6565 a.u. unit-cell volume = 392.0915 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 9.656500 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.721398 celldm(5)= 0.721398 celldm(6)= 0.721398 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.721398 0.692521 0.000000 ) a(3) = ( 0.721398 0.290219 0.628775 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.041698 -0.666497 ) b(2) = ( 0.000000 1.444000 -0.666497 ) b(3) = ( 0.000000 0.000000 1.590394 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1987993), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3975985), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.5963978), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.7951970), wk = 0.0019531 k( 6) = ( 0.0000000 0.1804999 -0.0833121), wk = 0.0039062 k( 7) = ( 0.0000000 0.1804999 0.1154871), wk = 0.0039062 k( 8) = ( 0.0000000 0.1804999 0.3142864), wk = 0.0039062 k( 9) = ( 0.0000000 0.1804999 0.5130856), wk = 0.0039062 k( 10) = ( 0.0000000 0.1804999 -0.8785091), wk = 0.0039062 k( 11) = ( 0.0000000 0.1804999 -0.6797099), wk = 0.0039062 k( 12) = ( 0.0000000 0.1804999 -0.4809106), wk = 0.0039062 k( 13) = ( 0.0000000 0.1804999 -0.2821114), wk = 0.0039062 k( 14) = ( 0.0000000 0.3609999 -0.1666243), wk = 0.0039062 k( 15) = ( 0.0000000 0.3609999 0.0321750), wk = 0.0039062 k( 16) = ( 0.0000000 0.3609999 0.2309742), wk = 0.0039062 k( 17) = ( 0.0000000 0.3609999 0.4297735), wk = 0.0039062 k( 18) = ( 0.0000000 0.3609999 -0.9618213), wk = 0.0039062 k( 19) = ( 0.0000000 0.3609999 -0.7630220), wk = 0.0039062 k( 20) = ( 0.0000000 0.3609999 -0.5642228), wk = 0.0039062 k( 21) = ( 0.0000000 0.3609999 -0.3654235), wk = 0.0039062 k( 22) = ( 0.0000000 0.5414998 -0.2499364), wk = 0.0039062 k( 23) = ( 0.0000000 0.5414998 -0.0511372), wk = 0.0039062 k( 24) = ( 0.0000000 0.5414998 0.1476621), wk = 0.0039062 k( 25) = ( 0.0000000 0.5414998 0.3464613), wk = 0.0039062 k( 26) = ( 0.0000000 0.5414998 -1.0451334), wk = 0.0039062 k( 27) = ( 0.0000000 0.5414998 -0.8463342), wk = 0.0039062 k( 28) = ( 0.0000000 0.5414998 -0.6475349), wk = 0.0039062 k( 29) = ( 0.0000000 0.5414998 -0.4487357), wk = 0.0039062 k( 30) = ( 0.0000000 -0.7219998 0.3332486), wk = 0.0019531 k( 31) = ( 0.0000000 -0.7219998 0.5320478), wk = 0.0039062 k( 32) = ( 0.0000000 -0.7219998 0.7308471), wk = 0.0039062 k( 33) = ( 0.0000000 -0.7219998 0.9296463), wk = 0.0039062 k( 34) = ( 0.0000000 -0.7219998 -0.4619484), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1302122 -0.0833121), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1302122 0.1154871), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1302122 0.3142864), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1302122 0.5130856), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1302122 -0.8785091), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1302122 -0.6797099), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1302122 -0.4809106), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1302122 -0.2821114), wk = 0.0039062 k( 43) = ( 0.1250000 0.0502877 -0.1666243), wk = 0.0039062 k( 44) = ( 0.1250000 0.0502877 0.0321750), wk = 0.0039062 k( 45) = ( 0.1250000 0.0502877 0.2309742), wk = 0.0039062 k( 46) = ( 0.1250000 0.0502877 0.4297735), wk = 0.0039062 k( 47) = ( 0.1250000 0.0502877 -0.9618213), wk = 0.0039062 k( 48) = ( 0.1250000 0.0502877 -0.7630220), wk = 0.0039062 k( 49) = ( 0.1250000 0.0502877 -0.5642228), wk = 0.0039062 k( 50) = ( 0.1250000 0.0502877 -0.3654235), wk = 0.0039062 k( 51) = ( 0.1250000 0.2307876 -0.2499364), wk = 0.0039062 k( 52) = ( 0.1250000 0.2307876 -0.0511372), wk = 0.0039062 k( 53) = ( 0.1250000 0.2307876 0.1476621), wk = 0.0039062 k( 54) = ( 0.1250000 0.2307876 0.3464613), wk = 0.0039062 k( 55) = ( 0.1250000 0.2307876 -1.0451334), wk = 0.0039062 k( 56) = ( 0.1250000 0.2307876 -0.8463342), wk = 0.0039062 k( 57) = ( 0.1250000 0.2307876 -0.6475349), wk = 0.0039062 k( 58) = ( 0.1250000 0.2307876 -0.4487357), wk = 0.0039062 k( 59) = ( 0.1250000 0.4112876 -0.3332486), wk = 0.0039062 k( 60) = ( 0.1250000 0.4112876 -0.1344493), wk = 0.0039062 k( 61) = ( 0.1250000 0.4112876 0.0643499), wk = 0.0039062 k( 62) = ( 0.1250000 0.4112876 0.2631492), wk = 0.0039062 k( 63) = ( 0.1250000 0.4112876 -1.1284456), wk = 0.0039062 k( 64) = ( 0.1250000 0.4112876 -0.9296463), wk = 0.0039062 k( 65) = ( 0.1250000 0.4112876 -0.7308471), wk = 0.0039062 k( 66) = ( 0.1250000 0.4112876 -0.5320478), wk = 0.0039062 k( 67) = ( 0.1250000 -0.8522120 0.2499364), wk = 0.0039062 k( 68) = ( 0.1250000 -0.8522120 0.4487357), wk = 0.0039062 k( 69) = ( 0.1250000 -0.8522120 0.6475349), wk = 0.0039062 k( 70) = ( 0.1250000 -0.8522120 0.8463342), wk = 0.0039062 k( 71) = ( 0.1250000 -0.8522120 -0.5452606), wk = 0.0039062 k( 72) = ( 0.1250000 -0.8522120 -0.3464613), wk = 0.0039062 k( 73) = ( 0.1250000 -0.8522120 -0.1476621), wk = 0.0039062 k( 74) = ( 0.1250000 -0.8522120 0.0511372), wk = 0.0039062 k( 75) = ( 0.1250000 -0.6717121 0.1666243), wk = 0.0039062 k( 76) = ( 0.1250000 -0.6717121 0.3654235), wk = 0.0039062 k( 77) = ( 0.1250000 -0.6717121 0.5642228), wk = 0.0039062 k( 78) = ( 0.1250000 -0.6717121 0.7630220), wk = 0.0039062 k( 79) = ( 0.1250000 -0.6717121 -0.6285727), wk = 0.0039062 k( 80) = ( 0.1250000 -0.6717121 -0.4297735), wk = 0.0039062 k( 81) = ( 0.1250000 -0.6717121 -0.2309742), wk = 0.0039062 k( 82) = ( 0.1250000 -0.6717121 -0.0321750), wk = 0.0039062 k( 83) = ( 0.1250000 -0.4912121 0.0833121), wk = 0.0039062 k( 84) = ( 0.1250000 -0.4912121 0.2821114), wk = 0.0039062 k( 85) = ( 0.1250000 -0.4912121 0.4809106), wk = 0.0039062 k( 86) = ( 0.1250000 -0.4912121 0.6797099), wk = 0.0039062 k( 87) = ( 0.1250000 -0.4912121 -0.7118849), wk = 0.0039062 k( 88) = ( 0.1250000 -0.4912121 -0.5130856), wk = 0.0039062 k( 89) = ( 0.1250000 -0.4912121 -0.3142864), wk = 0.0039062 k( 90) = ( 0.1250000 -0.4912121 -0.1154871), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3107122 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3107122 0.1987993), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3107122 0.3975985), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3107122 0.5963978), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3107122 -0.7951970), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3107122 -0.5963978), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3107122 -0.3975985), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3107122 -0.1987993), wk = 0.0039062 k( 99) = ( 0.2500000 -0.2604245 -0.1666243), wk = 0.0039062 k( 100) = ( 0.2500000 -0.2604245 0.0321750), wk = 0.0039062 k( 101) = ( 0.2500000 -0.2604245 0.2309742), wk = 0.0039062 k( 102) = ( 0.2500000 -0.2604245 0.4297735), wk = 0.0039062 k( 103) = ( 0.2500000 -0.2604245 -0.9618213), wk = 0.0039062 k( 104) = ( 0.2500000 -0.2604245 -0.7630220), wk = 0.0039062 k( 105) = ( 0.2500000 -0.2604245 -0.5642228), wk = 0.0039062 k( 106) = ( 0.2500000 -0.2604245 -0.3654235), wk = 0.0039062 k( 107) = ( 0.2500000 -0.0799246 -0.2499364), wk = 0.0039062 k( 108) = ( 0.2500000 -0.0799246 -0.0511372), wk = 0.0039062 k( 109) = ( 0.2500000 -0.0799246 0.1476621), wk = 0.0039062 k( 110) = ( 0.2500000 -0.0799246 0.3464613), wk = 0.0039062 k( 111) = ( 0.2500000 -0.0799246 -1.0451334), wk = 0.0039062 k( 112) = ( 0.2500000 -0.0799246 -0.8463342), wk = 0.0039062 k( 113) = ( 0.2500000 -0.0799246 -0.6475349), wk = 0.0039062 k( 114) = ( 0.2500000 -0.0799246 -0.4487357), wk = 0.0039062 k( 115) = ( 0.2500000 0.1005754 -0.3332486), wk = 0.0039062 k( 116) = ( 0.2500000 0.1005754 -0.1344493), wk = 0.0039062 k( 117) = ( 0.2500000 0.1005754 0.0643499), wk = 0.0039062 k( 118) = ( 0.2500000 0.1005754 0.2631492), wk = 0.0039062 k( 119) = ( 0.2500000 0.1005754 -1.1284456), wk = 0.0039062 k( 120) = ( 0.2500000 0.1005754 -0.9296463), wk = 0.0039062 k( 121) = ( 0.2500000 0.1005754 -0.7308471), wk = 0.0039062 k( 122) = ( 0.2500000 0.1005754 -0.5320478), wk = 0.0039062 k( 123) = ( 0.2500000 0.2810753 -0.4165607), wk = 0.0039062 k( 124) = ( 0.2500000 0.2810753 -0.2177614), wk = 0.0039062 k( 125) = ( 0.2500000 0.2810753 -0.0189622), wk = 0.0039062 k( 126) = ( 0.2500000 0.2810753 0.1798371), wk = 0.0039062 k( 127) = ( 0.2500000 0.2810753 -1.2117577), wk = 0.0039062 k( 128) = ( 0.2500000 0.2810753 -1.0129585), wk = 0.0039062 k( 129) = ( 0.2500000 0.2810753 -0.8141592), wk = 0.0039062 k( 130) = ( 0.2500000 0.2810753 -0.6153599), wk = 0.0039062 k( 131) = ( 0.2500000 -0.9824243 0.1666243), wk = 0.0039062 k( 132) = ( 0.2500000 -0.9824243 0.3654235), wk = 0.0039062 k( 133) = ( 0.2500000 -0.9824243 0.5642228), wk = 0.0039062 k( 134) = ( 0.2500000 -0.9824243 0.7630220), wk = 0.0039062 k( 135) = ( 0.2500000 -0.9824243 -0.6285727), wk = 0.0039062 k( 136) = ( 0.2500000 -0.9824243 -0.4297735), wk = 0.0039062 k( 137) = ( 0.2500000 -0.9824243 -0.2309742), wk = 0.0039062 k( 138) = ( 0.2500000 -0.9824243 -0.0321750), wk = 0.0039062 k( 139) = ( 0.2500000 -0.8019243 0.0833121), wk = 0.0039062 k( 140) = ( 0.2500000 -0.8019243 0.2821114), wk = 0.0039062 k( 141) = ( 0.2500000 -0.8019243 0.4809106), wk = 0.0039062 k( 142) = ( 0.2500000 -0.8019243 0.6797099), wk = 0.0039062 k( 143) = ( 0.2500000 -0.8019243 -0.7118849), wk = 0.0039062 k( 144) = ( 0.2500000 -0.8019243 -0.5130856), wk = 0.0039062 k( 145) = ( 0.2500000 -0.8019243 -0.3142864), wk = 0.0039062 k( 146) = ( 0.2500000 -0.8019243 -0.1154871), wk = 0.0039062 k( 147) = ( 0.2500000 -0.6214244 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.6214244 0.1987993), wk = 0.0039062 k( 149) = ( 0.2500000 -0.6214244 0.3975985), wk = 0.0039062 k( 150) = ( 0.2500000 -0.6214244 0.5963978), wk = 0.0039062 k( 151) = ( 0.2500000 -0.6214244 -0.7951970), wk = 0.0039062 k( 152) = ( 0.2500000 -0.6214244 -0.5963978), wk = 0.0039062 k( 153) = ( 0.2500000 -0.6214244 -0.3975985), wk = 0.0039062 k( 154) = ( 0.2500000 -0.6214244 -0.1987993), wk = 0.0039062 k( 155) = ( 0.2500000 -0.4409244 -0.0833121), wk = 0.0039062 k( 156) = ( 0.2500000 -0.4409244 0.1154871), wk = 0.0039062 k( 157) = ( 0.2500000 -0.4409244 0.3142864), wk = 0.0039062 k( 158) = ( 0.2500000 -0.4409244 0.5130856), wk = 0.0039062 k( 159) = ( 0.2500000 -0.4409244 -0.8785091), wk = 0.0039062 k( 160) = ( 0.2500000 -0.4409244 -0.6797099), wk = 0.0039062 k( 161) = ( 0.2500000 -0.4409244 -0.4809106), wk = 0.0039062 k( 162) = ( 0.2500000 -0.4409244 -0.2821114), wk = 0.0039062 k( 163) = ( 0.3750000 -0.3906367 -0.2499364), wk = 0.0039062 k( 164) = ( 0.3750000 -0.3906367 -0.0511372), wk = 0.0039062 k( 165) = ( 0.3750000 -0.3906367 0.1476621), wk = 0.0039062 k( 166) = ( 0.3750000 -0.3906367 0.3464613), wk = 0.0039062 k( 167) = ( 0.3750000 -0.3906367 -1.0451334), wk = 0.0039062 k( 168) = ( 0.3750000 -0.3906367 -0.8463342), wk = 0.0039062 k( 169) = ( 0.3750000 -0.3906367 -0.6475349), wk = 0.0039062 k( 170) = ( 0.3750000 -0.3906367 -0.4487357), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2101368 -0.3332486), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2101368 -0.1344493), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2101368 0.0643499), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2101368 0.2631492), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2101368 -1.1284456), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2101368 -0.9296463), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2101368 -0.7308471), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2101368 -0.5320478), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0296369 -0.4165607), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0296369 -0.2177614), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0296369 -0.0189622), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0296369 0.1798371), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0296369 -1.2117577), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0296369 -1.0129585), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0296369 -0.8141592), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0296369 -0.6153599), wk = 0.0039062 k( 187) = ( 0.3750000 0.1508631 -0.4998728), wk = 0.0039062 k( 188) = ( 0.3750000 0.1508631 -0.3010736), wk = 0.0039062 k( 189) = ( 0.3750000 0.1508631 -0.1022743), wk = 0.0039062 k( 190) = ( 0.3750000 0.1508631 0.0965249), wk = 0.0039062 k( 191) = ( 0.3750000 0.1508631 -1.2950698), wk = 0.0039062 k( 192) = ( 0.3750000 0.1508631 -1.0962706), wk = 0.0039062 k( 193) = ( 0.3750000 0.1508631 -0.8974713), wk = 0.0039062 k( 194) = ( 0.3750000 0.1508631 -0.6986721), wk = 0.0039062 k( 195) = ( 0.3750000 -1.1126365 0.0833121), wk = 0.0039062 k( 196) = ( 0.3750000 -1.1126365 0.2821114), wk = 0.0039062 k( 197) = ( 0.3750000 -1.1126365 0.4809106), wk = 0.0039062 k( 198) = ( 0.3750000 -1.1126365 0.6797099), wk = 0.0039062 k( 199) = ( 0.3750000 -1.1126365 -0.7118849), wk = 0.0039062 k( 200) = ( 0.3750000 -1.1126365 -0.5130856), wk = 0.0039062 k( 201) = ( 0.3750000 -1.1126365 -0.3142864), wk = 0.0039062 k( 202) = ( 0.3750000 -1.1126365 -0.1154871), wk = 0.0039062 k( 203) = ( 0.3750000 -0.9321366 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.9321366 0.1987993), wk = 0.0039062 k( 205) = ( 0.3750000 -0.9321366 0.3975985), wk = 0.0039062 k( 206) = ( 0.3750000 -0.9321366 0.5963978), wk = 0.0039062 k( 207) = ( 0.3750000 -0.9321366 -0.7951970), wk = 0.0039062 k( 208) = ( 0.3750000 -0.9321366 -0.5963978), wk = 0.0039062 k( 209) = ( 0.3750000 -0.9321366 -0.3975985), wk = 0.0039062 k( 210) = ( 0.3750000 -0.9321366 -0.1987993), wk = 0.0039062 k( 211) = ( 0.3750000 -0.7516366 -0.0833121), wk = 0.0039062 k( 212) = ( 0.3750000 -0.7516366 0.1154871), wk = 0.0039062 k( 213) = ( 0.3750000 -0.7516366 0.3142864), wk = 0.0039062 k( 214) = ( 0.3750000 -0.7516366 0.5130856), wk = 0.0039062 k( 215) = ( 0.3750000 -0.7516366 -0.8785091), wk = 0.0039062 k( 216) = ( 0.3750000 -0.7516366 -0.6797099), wk = 0.0039062 k( 217) = ( 0.3750000 -0.7516366 -0.4809106), wk = 0.0039062 k( 218) = ( 0.3750000 -0.7516366 -0.2821114), wk = 0.0039062 k( 219) = ( 0.3750000 -0.5711367 -0.1666243), wk = 0.0039062 k( 220) = ( 0.3750000 -0.5711367 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= ( -0.5000000 0.7013489 -0.3464613), wk = 0.0039062 k( 238) = ( -0.5000000 0.7013489 -0.1476621), wk = 0.0039062 k( 239) = ( -0.5000000 0.7013489 0.0511372), wk = 0.0039062 k( 240) = ( -0.5000000 0.8818489 0.1666243), wk = 0.0039062 k( 241) = ( -0.5000000 0.8818489 0.3654235), wk = 0.0039062 k( 242) = ( -0.5000000 0.8818489 0.5642228), wk = 0.0039062 k( 243) = ( -0.5000000 0.8818489 0.7630220), wk = 0.0039062 k( 244) = ( -0.5000000 0.8818489 -0.6285727), wk = 0.0039062 k( 245) = ( -0.5000000 0.8818489 -0.4297735), wk = 0.0039062 k( 246) = ( -0.5000000 0.8818489 -0.2309742), wk = 0.0039062 k( 247) = ( -0.5000000 0.8818489 -0.0321750), wk = 0.0039062 k( 248) = ( -0.5000000 1.0623488 0.0833121), wk = 0.0039062 k( 249) = ( -0.5000000 1.0623488 0.2821114), wk = 0.0039062 k( 250) = ( -0.5000000 1.0623488 0.4809106), wk = 0.0039062 k( 251) = ( -0.5000000 1.0623488 0.6797099), wk = 0.0039062 k( 252) = ( -0.5000000 1.0623488 -0.7118849), wk = 0.0039062 k( 253) = ( -0.5000000 1.0623488 -0.5130856), wk = 0.0039062 k( 254) = ( -0.5000000 1.0623488 -0.3142864), wk = 0.0039062 k( 255) = ( -0.5000000 1.0623488 -0.1154871), wk = 0.0039062 k( 256) = ( -0.5000000 -0.2011508 0.6664971), wk = 0.0019531 k( 257) = ( -0.5000000 -0.2011508 0.8652964), wk = 0.0039062 k( 258) = ( -0.5000000 -0.2011508 1.0640956), wk = 0.0039062 k( 259) = ( -0.5000000 -0.2011508 1.2628949), wk = 0.0039062 k( 260) = ( -0.5000000 -0.2011508 -0.1286999), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 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78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 39123 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16549 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 118, 32) NL pseudopotentials 0.07 Mb ( 59, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1086) G-vector shells 0.01 Mb ( 891) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 118, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 23.99509, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 26.0 secs total energy = -126.54260534 Ry Harris-Foulkes estimate = -128.20634509 Ry estimated scf accuracy < 2.11097083 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-03, avg # of iterations = 3.9 total cpu time spent up to now is 46.1 secs total energy = -126.68777552 Ry Harris-Foulkes estimate = -131.15917332 Ry estimated scf accuracy < 14.70651899 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-03, avg # of iterations = 3.9 total cpu time spent up to now is 65.1 secs total energy = -127.89647082 Ry Harris-Foulkes estimate = -127.99552254 Ry estimated scf accuracy < 0.44453010 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 2.0 total cpu time spent up to now is 78.7 secs total energy = -127.92990007 Ry Harris-Foulkes estimate = -127.93698553 Ry estimated scf accuracy < 0.02171915 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-05, avg # of iterations = 5.1 total cpu time spent up to now is 103.2 secs total energy = -127.95194301 Ry Harris-Foulkes estimate = -127.95659834 Ry estimated scf accuracy < 0.02045715 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 115.1 secs total energy = -127.94938671 Ry Harris-Foulkes estimate = -127.95251329 Ry estimated scf accuracy < 0.00740695 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 4.5 total cpu time spent up to now is 135.5 secs total energy = -127.95154820 Ry Harris-Foulkes estimate = -127.95251917 Ry estimated scf accuracy < 0.00309031 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 1.5 total cpu time spent up to now is 148.4 secs total energy = -127.95176029 Ry Harris-Foulkes estimate = -127.95181826 Ry estimated scf accuracy < 0.00012670 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 4.8 total cpu time spent up to now is 171.5 secs total energy = -127.95191625 Ry Harris-Foulkes estimate = -127.95194970 Ry estimated scf accuracy < 0.00008254 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 1.5 total cpu time spent up to now is 184.0 secs total energy = -127.95191136 Ry Harris-Foulkes estimate = -127.95192162 Ry estimated scf accuracy < 0.00003440 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 4.1 total cpu time spent up to now is 201.1 secs total energy = -127.95192165 Ry Harris-Foulkes estimate = -127.95192198 Ry estimated scf accuracy < 0.00000147 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-09, avg # of iterations = 2.9 total cpu time spent up to now is 215.9 secs total energy = -127.95192174 Ry Harris-Foulkes estimate = -127.95192191 Ry estimated scf accuracy < 0.00000085 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 1.2 total cpu time spent up to now is 228.0 secs total energy = -127.95192154 Ry Harris-Foulkes estimate = -127.95192176 Ry estimated scf accuracy < 0.00000053 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 245.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2047 PWs) bands (ev): -32.9295 -32.9295 -14.3346 -14.3346 -13.9877 -13.9877 -13.8931 -13.8931 -9.8176 -9.8176 -6.8989 -6.8989 -3.3830 -3.3830 1.8420 1.8420 1.8422 1.8422 1.8501 1.8501 4.1528 4.1528 4.1696 4.1696 6.3100 6.3100 7.8652 7.8652 7.8859 7.8859 10.2267 10.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1988 ( 2079 PWs) bands (ev): -32.9251 -32.9251 -14.3643 -14.3643 -14.0369 -14.0369 -13.9417 -13.9417 -9.5991 -9.5991 -7.0457 -7.0457 -3.2806 -3.2806 1.2728 1.2728 1.9882 1.9882 2.6861 2.6861 3.7414 3.7414 4.0715 4.0715 6.5345 6.5345 7.5332 7.5332 7.7993 7.7993 10.5436 10.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3976 ( 2066 PWs) bands (ev): -32.9145 -32.9145 -14.5019 -14.5019 -14.1375 -14.1375 -13.9737 -13.9737 -9.0872 -9.0872 -7.3860 -7.3860 -3.0175 -3.0175 0.8719 0.8719 2.3660 2.3660 3.0093 3.0093 3.7388 3.7388 3.8538 3.8538 6.6006 6.6006 6.9934 6.9934 7.5908 7.5908 11.1345 11.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5964 ( 2071 PWs) bands (ev): -32.9037 -32.9037 -14.6872 -14.6872 -14.1750 -14.1750 -13.9846 -13.9846 -8.5477 -8.5477 -7.7470 -7.7470 -2.7130 -2.7130 0.4786 0.4786 2.7288 2.7288 2.8396 2.8396 3.5960 3.5960 4.4243 4.4243 5.9823 5.9823 7.1071 7.1071 7.3387 7.3387 11.1016 11.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7952 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7651 -14.7651 -14.1843 -14.1843 -13.9860 -13.9860 -8.2220 -8.2220 -7.9950 -7.9950 -2.5656 -2.5656 0.2773 0.2773 2.6918 2.6918 3.1655 3.1655 3.3797 3.3797 4.6459 4.6459 5.6775 5.6775 7.2167 7.2167 7.2349 7.2349 11.0807 11.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6591 0.6591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1805-0.0833 ( 2079 PWs) bands (ev): -32.9251 -32.9251 -14.3643 -14.3643 -14.0369 -14.0369 -13.9417 -13.9417 -9.5991 -9.5991 -7.0457 -7.0457 -3.2806 -3.2806 1.2728 1.2728 1.9882 1.9882 2.6861 2.6861 3.7414 3.7414 4.0715 4.0715 6.5345 6.5345 7.5332 7.5332 7.7993 7.7993 10.5436 10.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1805 0.1155 ( 2073 PWs) bands (ev): -32.9251 -32.9251 -14.3646 -14.3646 -14.0371 -14.0371 -13.9420 -13.9420 -9.5847 -9.5847 -7.0891 -7.0891 -3.2288 -3.2288 1.2751 1.2751 1.9467 1.9467 2.6500 2.6500 3.7444 3.7444 4.1804 4.1804 6.5554 6.5554 7.5216 7.5216 7.7335 7.7335 10.4209 10.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1805 0.3143 ( 2063 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1158 -14.1158 -13.9783 -13.9783 -9.2125 -9.2125 -7.3461 -7.3461 -3.0322 -3.0322 1.0091 1.0091 2.1212 2.1212 3.1733 3.1733 3.4276 3.4276 4.1283 4.1283 6.7095 6.7095 7.0192 7.0192 7.5665 7.5665 10.7422 10.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1805 0.5131 ( 2073 PWs) bands (ev): -32.9069 -32.9069 -14.6011 -14.6011 -14.1800 -14.1800 -14.0073 -14.0073 -8.6862 -8.6862 -7.6744 -7.6744 -2.7656 -2.7656 0.6875 0.6875 2.3072 2.3072 2.9830 2.9830 3.7312 3.7312 4.3260 4.3260 6.2536 6.2536 6.9475 6.9475 7.3533 7.3533 11.1430 11.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1805-0.8785 ( 2070 PWs) bands (ev): -32.8993 -32.8993 -14.7164 -14.7164 -14.2153 -14.2153 -14.0156 -14.0156 -8.2883 -8.2883 -7.9053 -7.9053 -2.5739 -2.5739 0.4288 0.4288 2.3171 2.3171 3.1116 3.1116 3.5080 3.5080 4.7300 4.7300 5.8490 5.8490 7.0246 7.0246 7.3026 7.3026 11.1768 11.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1805-0.6797 ( 2072 PWs) bands (ev): -32.8993 -32.8993 -14.7166 -14.7166 -14.2151 -14.2151 -14.0149 -14.0149 -8.3942 -8.3942 -7.7735 -7.7735 -2.6341 -2.6341 0.5127 0.5127 2.2193 2.2193 3.1769 3.1769 3.3692 3.3692 4.7924 4.7924 5.8831 5.8831 7.0401 7.0401 7.3566 7.3566 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1805-0.4809 ( 2067 PWs) bands (ev): -32.9069 -32.9069 -14.6015 -14.6015 -14.1792 -14.1792 -14.0059 -14.0059 -8.7842 -8.7842 -7.5134 -7.5134 -2.8949 -2.8949 0.8318 0.8318 2.2506 2.2506 2.8646 2.8646 3.6319 3.6319 4.3578 4.3578 6.3140 6.3140 6.9992 6.9992 7.4939 7.4939 11.1438 11.1438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1805-0.2821 ( 2064 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1148 -14.1148 -13.9774 -13.9774 -9.2619 -9.2619 -7.2308 -7.2308 -3.1549 -3.1549 1.0628 1.0628 2.2051 2.2051 3.1127 3.1127 3.4527 3.4527 3.9195 3.9195 6.6919 6.6919 7.1179 7.1179 7.6902 7.6902 10.9828 10.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610-0.1666 ( 2066 PWs) bands (ev): -32.9145 -32.9145 -14.5019 -14.5019 -14.1375 -14.1375 -13.9737 -13.9737 -9.0872 -9.0872 -7.3860 -7.3860 -3.0175 -3.0175 0.8719 0.8719 2.3660 2.3660 3.0093 3.0093 3.7388 3.7388 3.8538 3.8538 6.6006 6.6006 6.9934 6.9934 7.5908 7.5908 11.1345 11.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610 0.0322 ( 2063 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1158 -14.1158 -13.9783 -13.9783 -9.2125 -9.2125 -7.3461 -7.3461 -3.0322 -3.0322 1.0091 1.0091 2.1212 2.1212 3.1733 3.1733 3.4276 3.4276 4.1283 4.1283 6.7095 6.7095 7.0192 7.0192 7.5665 7.5665 10.7422 10.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610 0.2310 ( 2057 PWs) bands (ev): -32.9144 -32.9144 -14.4975 -14.4975 -14.1381 -14.1381 -13.9759 -13.9759 -9.0837 -9.0837 -7.4384 -7.4384 -2.9512 -2.9512 1.0318 1.0318 2.1813 2.1813 3.0827 3.0827 3.3901 3.3901 4.2910 4.2910 6.7364 6.7364 6.9852 6.9852 7.3412 7.3412 10.5538 10.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610 0.4298 ( 2062 PWs) bands (ev): -32.9068 -32.9068 -14.5950 -14.5950 -14.1803 -14.1803 -14.0093 -14.0093 -8.7645 -8.7645 -7.6035 -7.6035 -2.7932 -2.7932 0.9432 0.9432 2.1686 2.1686 2.9260 2.9260 3.6235 3.6235 4.4317 4.4317 6.5450 6.5450 6.8571 6.8571 7.1714 7.1714 10.9134 10.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610-0.9618 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.6502 -14.6502 -14.2659 -14.2659 -14.0406 -14.0406 -8.4478 -8.4478 -7.7215 -7.7215 -2.6136 -2.6136 0.7828 0.7828 1.9188 1.9188 3.0333 3.0333 3.5320 3.5320 4.7822 4.7822 6.1442 6.1442 6.9368 6.9368 7.1743 7.1743 11.3534 11.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610-0.7630 ( 2074 PWs) bands (ev): -32.8961 -32.8961 -14.6587 -14.6587 -14.3239 -14.3239 -14.0453 -14.0453 -8.3497 -8.3497 -7.7082 -7.7082 -2.5609 -2.5609 0.7692 0.7692 1.6593 1.6593 3.1900 3.1900 3.3189 3.3189 5.0561 5.0561 5.9373 5.9373 6.9657 6.9657 7.3119 7.3119 11.3361 11.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610-0.5642 ( 2074 PWs) bands (ev): -32.8993 -32.8993 -14.6554 -14.6554 -14.2649 -14.2649 -14.0376 -14.0376 -8.4855 -8.4855 -7.6320 -7.6320 -2.7013 -2.7013 0.8869 0.8869 1.6960 1.6960 3.0460 3.0460 3.4511 3.4511 4.9400 4.9400 6.0261 6.0262 6.9767 6.9767 7.3845 7.3845 11.2354 11.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3610-0.3654 ( 2067 PWs) bands (ev): -32.9069 -32.9069 -14.6015 -14.6015 -14.1792 -14.1792 -14.0059 -14.0059 -8.7842 -8.7842 -7.5134 -7.5134 -2.8949 -2.8949 0.8318 0.8318 2.2506 2.2506 2.8646 2.8646 3.6319 3.6319 4.3578 4.3578 6.3140 6.3140 6.9992 6.9992 7.4939 7.4939 11.1437 11.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5415-0.2499 ( 2071 PWs) bands (ev): -32.9037 -32.9037 -14.6872 -14.6872 -14.1750 -14.1750 -13.9846 -13.9846 -8.5477 -8.5477 -7.7470 -7.7470 -2.7130 -2.7130 0.4786 0.4786 2.7288 2.7288 2.8396 2.8396 3.5960 3.5960 4.4243 4.4243 5.9823 5.9823 7.1071 7.1071 7.3387 7.3387 11.1016 11.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5415-0.0511 ( 2073 PWs) bands (ev): -32.9069 -32.9069 -14.6011 -14.6011 -14.1800 -14.1800 -14.0073 -14.0073 -8.6862 -8.6862 -7.6744 -7.6744 -2.7656 -2.7656 0.6875 0.6875 2.3072 2.3072 2.9830 2.9830 3.7312 3.7312 4.3260 4.3260 6.2536 6.2536 6.9475 6.9475 7.3533 7.3533 11.1430 11.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5415 0.1477 ( 2062 PWs) bands (ev): -32.9068 -32.9068 -14.5950 -14.5950 -14.1803 -14.1803 -14.0093 -14.0093 -8.7645 -8.7645 -7.6035 -7.6035 -2.7932 -2.7932 0.9432 0.9432 2.1686 2.1686 2.9260 2.9260 3.6235 3.6235 4.4317 4.4317 6.5450 6.5450 6.8571 6.8571 7.1714 7.1714 10.9134 10.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5415 0.3465 ( 2064 PWs) bands (ev): -32.9036 -32.9036 -14.6742 -14.6742 -14.1758 -14.1758 -13.9879 -13.9879 -8.7496 -8.7496 -7.5646 -7.5646 -2.7776 -2.7776 1.0379 1.0379 2.3921 2.3921 2.7636 2.7636 3.4520 3.4520 4.5501 4.5501 6.7701 6.7701 6.8338 6.8338 6.8467 6.8467 10.8155 10.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5415-1.0451 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7030 -14.7030 -14.2163 -14.2163 -14.0191 -14.0191 -8.6239 -8.6239 -7.5662 -7.5662 -2.6884 -2.6884 1.0245 1.0245 2.0813 2.0813 2.9667 2.9667 3.3335 3.3335 4.7602 4.7602 6.4148 6.4148 6.7991 6.7991 7.0682 7.0682 11.1694 11.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5415-0.8463 ( 2066 PWs) bands (ev): -32.8961 -32.8961 -14.6510 -14.6510 -14.3263 -14.3263 -14.0473 -14.0473 -8.4542 -8.4542 -7.6140 -7.6140 -2.5774 -2.5774 0.9743 0.9743 1.6121 1.6121 3.2131 3.2131 3.2207 3.2207 5.0031 5.0031 6.0672 6.0672 6.9185 6.9185 7.2302 7.2302 11.5571 11.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5415-0.6475 ( 2074 PWs) bands (ev): -32.8961 -32.8961 -14.6587 -14.6587 -14.3239 -14.3239 -14.0453 -14.0453 -8.3497 -8.3497 -7.7082 -7.7082 -2.5609 -2.5609 0.7692 0.7692 1.6593 1.6593 3.1900 3.1900 3.3189 3.3189 5.0561 5.0561 5.9373 5.9373 6.9657 6.9657 7.3119 7.3119 11.3361 11.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5415-0.4487 ( 2072 PWs) bands (ev): -32.8993 -32.8993 -14.7166 -14.7166 -14.2151 -14.2151 -14.0149 -14.0149 -8.3942 -8.3942 -7.7735 -7.7735 -2.6341 -2.6341 0.5127 0.5127 2.2193 2.2193 3.1769 3.1769 3.3692 3.3692 4.7924 4.7924 5.8831 5.8831 7.0401 7.0401 7.3566 7.3566 11.1342 11.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7220 0.3332 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7651 -14.7651 -14.1843 -14.1843 -13.9860 -13.9860 -8.2220 -8.2220 -7.9950 -7.9950 -2.5656 -2.5656 0.2773 0.2773 2.6918 2.6918 3.1655 3.1655 3.3797 3.3797 4.6459 4.6459 5.6775 5.6775 7.2167 7.2167 7.2349 7.2349 11.0807 11.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6591 0.6591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7220 0.5320 ( 2070 PWs) bands (ev): -32.8993 -32.8993 -14.7164 -14.7164 -14.2153 -14.2153 -14.0156 -14.0156 -8.2883 -8.2883 -7.9053 -7.9053 -2.5739 -2.5739 0.4288 0.4288 2.3171 2.3171 3.1116 3.1116 3.5080 3.5080 4.7300 4.7300 5.8490 5.8490 7.0246 7.0246 7.3026 7.3026 11.1768 11.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7220 0.7308 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.6502 -14.6502 -14.2659 -14.2659 -14.0406 -14.0406 -8.4478 -8.4478 -7.7215 -7.7215 -2.6136 -2.6136 0.7828 0.7828 1.9188 1.9188 3.0333 3.0333 3.5320 3.5320 4.7822 4.7822 6.1442 6.1442 6.9368 6.9368 7.1743 7.1743 11.3534 11.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7220 0.9296 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7030 -14.7030 -14.2163 -14.2163 -14.0191 -14.0191 -8.6239 -8.6239 -7.5662 -7.5662 -2.6884 -2.6884 1.0245 1.0245 2.0813 2.0813 2.9667 2.9667 3.3335 3.3335 4.7602 4.7602 6.4148 6.4148 6.7991 6.7991 7.0682 7.0682 11.1694 11.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7220-0.4619 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7482 -14.7482 -14.1851 -14.1851 -13.9892 -13.9892 -8.7034 -8.7034 -7.5087 -7.5087 -2.7305 -2.7305 1.0762 1.0762 2.4689 2.4689 2.7996 2.7996 3.1803 3.1803 4.7408 4.7408 6.5569 6.5569 6.6654 6.6654 7.0595 7.0595 10.9472 10.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302-0.0833 ( 2079 PWs) bands (ev): -32.9251 -32.9251 -14.3643 -14.3643 -14.0369 -14.0369 -13.9417 -13.9417 -9.5991 -9.5991 -7.0457 -7.0457 -3.2806 -3.2806 1.2728 1.2728 1.9882 1.9882 2.6861 2.6861 3.7414 3.7414 4.0715 4.0715 6.5345 6.5345 7.5332 7.5332 7.7993 7.7993 10.5436 10.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302 0.1155 ( 2073 PWs) bands (ev): -32.9251 -32.9251 -14.3646 -14.3646 -14.0371 -14.0371 -13.9420 -13.9420 -9.5847 -9.5847 -7.0891 -7.0891 -3.2288 -3.2288 1.2751 1.2751 1.9467 1.9467 2.6500 2.6500 3.7444 3.7444 4.1804 4.1804 6.5554 6.5554 7.5216 7.5216 7.7335 7.7335 10.4209 10.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302 0.3143 ( 2063 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1158 -14.1158 -13.9783 -13.9783 -9.2125 -9.2125 -7.3461 -7.3461 -3.0322 -3.0322 1.0091 1.0091 2.1212 2.1212 3.1733 3.1733 3.4276 3.4276 4.1283 4.1283 6.7095 6.7095 7.0192 7.0192 7.5665 7.5665 10.7422 10.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302 0.5131 ( 2073 PWs) bands (ev): -32.9069 -32.9069 -14.6011 -14.6011 -14.1800 -14.1800 -14.0073 -14.0073 -8.6862 -8.6862 -7.6744 -7.6744 -2.7656 -2.7656 0.6875 0.6875 2.3072 2.3072 2.9830 2.9830 3.7312 3.7312 4.3260 4.3260 6.2536 6.2536 6.9475 6.9475 7.3533 7.3533 11.1430 11.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302-0.8785 ( 2070 PWs) bands (ev): -32.8993 -32.8993 -14.7164 -14.7164 -14.2153 -14.2153 -14.0156 -14.0156 -8.2883 -8.2883 -7.9053 -7.9053 -2.5739 -2.5739 0.4288 0.4288 2.3171 2.3171 3.1116 3.1116 3.5080 3.5080 4.7300 4.7300 5.8490 5.8490 7.0246 7.0246 7.3026 7.3026 11.1768 11.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302-0.6797 ( 2072 PWs) bands (ev): -32.8993 -32.8993 -14.7166 -14.7166 -14.2151 -14.2151 -14.0149 -14.0149 -8.3942 -8.3942 -7.7735 -7.7735 -2.6341 -2.6341 0.5127 0.5127 2.2193 2.2193 3.1769 3.1769 3.3692 3.3692 4.7924 4.7924 5.8831 5.8831 7.0401 7.0401 7.3566 7.3566 11.1342 11.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302-0.4809 ( 2067 PWs) bands (ev): -32.9069 -32.9069 -14.6015 -14.6015 -14.1792 -14.1792 -14.0059 -14.0059 -8.7842 -8.7842 -7.5134 -7.5134 -2.8949 -2.8949 0.8318 0.8318 2.2506 2.2506 2.8646 2.8646 3.6319 3.6319 4.3578 4.3578 6.3140 6.3140 6.9992 6.9992 7.4939 7.4939 11.1437 11.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1302-0.2821 ( 2064 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1148 -14.1148 -13.9774 -13.9774 -9.2619 -9.2619 -7.2308 -7.2308 -3.1549 -3.1549 1.0628 1.0628 2.2051 2.2051 3.1127 3.1127 3.4527 3.4527 3.9195 3.9195 6.6919 6.6919 7.1179 7.1179 7.6902 7.6902 10.9828 10.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.1666 ( 2073 PWs) bands (ev): -32.9251 -32.9251 -14.3646 -14.3646 -14.0371 -14.0371 -13.9420 -13.9420 -9.5847 -9.5847 -7.0891 -7.0891 -3.2288 -3.2288 1.2751 1.2751 1.9467 1.9467 2.6500 2.6500 3.7444 3.7444 4.1804 4.1804 6.5554 6.5554 7.5216 7.5216 7.7335 7.7335 10.4209 10.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503 0.0322 ( 2074 PWs) bands (ev): -32.9295 -32.9295 -14.3372 -14.3372 -13.9899 -13.9899 -13.8932 -13.8932 -9.7630 -9.7630 -7.0591 -7.0591 -3.1857 -3.1857 1.7404 1.7404 1.7689 1.7689 1.7766 1.7766 4.3284 4.3284 4.3456 4.3456 6.3636 6.3636 7.7309 7.7309 7.7510 7.7510 10.1495 10.1495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0503 0.2310 ( 2066 PWs) bands (ev): -32.9250 -32.9250 -14.3669 -14.3669 -14.0397 -14.0397 -13.9417 -13.9417 -9.5085 -9.5085 -7.2755 -7.2755 -3.0121 -3.0121 1.1641 1.1641 1.8742 1.8742 2.4847 2.4847 4.1095 4.1095 4.3210 4.3210 6.5684 6.5684 7.3123 7.3123 7.6063 7.6063 10.4143 10.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503 0.4298 ( 2065 PWs) bands (ev): -32.9144 -32.9144 -14.5019 -14.5019 -14.1399 -14.1399 -13.9751 -13.9751 -8.9529 -8.9529 -7.6372 -7.6372 -2.7837 -2.7837 0.7599 0.7599 2.1922 2.1922 3.0011 3.0011 3.9624 3.9624 4.1852 4.1852 6.5038 6.5038 6.8149 6.8149 7.3701 7.3701 10.9555 10.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.9618 ( 2072 PWs) bands (ev): -32.9037 -32.9037 -14.6854 -14.6854 -14.1762 -14.1762 -13.9861 -13.9861 -8.3753 -8.3753 -7.9815 -7.9815 -2.5925 -2.5925 0.4566 0.4566 2.5926 2.5926 2.7994 2.7994 3.9835 3.9835 4.4705 4.4705 5.8500 5.8500 7.0367 7.0367 7.1580 7.1580 11.1336 11.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.7630 ( 2055 PWs) bands (ev): -32.8993 -32.8993 -14.7625 -14.7625 -14.1844 -14.1844 -13.9864 -13.9864 -8.3592 -8.3592 -7.8570 -7.8570 -2.5979 -2.5979 0.4340 0.4340 2.5000 2.5000 2.9147 2.9147 3.7052 3.7052 4.6854 4.6854 5.7557 5.7557 7.1440 7.1440 7.1947 7.1947 11.0500 11.0500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0503-0.5642 ( 2080 PWs) bands (ev): -32.9038 -32.9038 -14.6848 -14.6848 -14.1744 -14.1744 -13.9845 -13.9845 -8.6810 -8.6810 -7.5735 -7.5735 -2.8234 -2.8234 0.7255 0.7255 2.4045 2.4045 2.8341 2.8341 3.6285 3.6285 4.4302 4.4302 6.1755 6.1755 7.1127 7.1127 7.3438 7.3438 10.9257 10.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.3654 ( 2071 PWs) bands (ev): -32.9145 -32.9145 -14.5001 -14.5001 -14.1368 -14.1368 -13.9741 -13.9741 -9.1328 -9.1328 -7.3094 -7.3094 -3.0883 -3.0883 1.0094 1.0094 2.3573 2.3573 2.8638 2.8638 3.6821 3.6821 3.8970 3.8970 6.6610 6.6610 7.0746 7.0746 7.5855 7.5855 10.7923 10.7923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2308-0.2499 ( 2063 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1158 -14.1158 -13.9783 -13.9783 -9.2125 -9.2125 -7.3461 -7.3461 -3.0322 -3.0322 1.0091 1.0091 2.1212 2.1212 3.1733 3.1733 3.4276 3.4276 4.1283 4.1283 6.7095 6.7095 7.0192 7.0192 7.5665 7.5665 10.7422 10.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2308-0.0511 ( 2066 PWs) bands (ev): -32.9250 -32.9250 -14.3669 -14.3669 -14.0397 -14.0397 -13.9417 -13.9417 -9.5085 -9.5085 -7.2755 -7.2755 -3.0121 -3.0121 1.1641 1.1641 1.8742 1.8742 2.4847 2.4847 4.1095 4.1095 4.3210 4.3210 6.5684 6.5684 7.3123 7.3123 7.6063 7.6063 10.4143 10.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2308 0.1477 ( 2063 PWs) bands (ev): -32.9250 -32.9250 -14.3675 -14.3675 -14.0403 -14.0403 -13.9424 -13.9424 -9.4677 -9.4677 -7.3769 -7.3769 -2.8921 -2.8921 1.1730 1.1730 1.7933 1.7933 2.3948 2.3948 4.1149 4.1149 4.5943 4.5943 6.6081 6.6081 7.2816 7.2816 7.4169 7.4169 10.3040 10.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2308 0.3465 ( 2056 PWs) bands (ev): -32.9174 -32.9174 -14.4460 -14.4460 -14.1183 -14.1183 -13.9803 -13.9803 -9.0702 -9.0702 -7.6332 -7.6332 -2.7456 -2.7456 0.9381 0.9381 1.9449 1.9449 2.8679 2.8679 3.8559 3.8559 4.6160 4.6160 6.6992 6.6992 6.7470 6.7470 7.2284 7.2284 10.7113 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2308-1.0451 ( 2065 PWs) bands (ev): -32.9068 -32.9068 -14.5978 -14.5978 -14.1814 -14.1814 -14.0101 -14.0101 -8.5270 -8.5270 -7.9202 -7.9202 -2.6040 -2.6040 0.7016 0.7016 2.1331 2.1331 3.0069 3.0069 3.8494 3.8494 4.7159 4.7159 6.0555 6.0555 6.8912 6.8912 7.0529 7.0529 11.1799 11.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2308-0.8463 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7122 -14.7122 -14.2158 -14.2158 -14.0174 -14.0174 -8.3298 -8.3298 -7.8881 -7.8881 -2.5596 -2.5596 0.6112 0.6112 2.1152 2.1152 2.9354 2.9354 3.7667 3.7667 4.9052 4.9052 5.8279 5.8279 6.8857 6.8857 7.2047 7.2047 11.2203 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2308-0.6475 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7128 -14.7128 -14.2154 -14.2154 -14.0157 -14.0157 -8.5173 -8.5173 -7.6382 -7.6382 -2.6963 -2.6963 0.7974 0.7974 1.9641 1.9641 2.9076 2.9076 3.6760 3.6760 4.7287 4.7287 6.1101 6.1101 6.9497 6.9497 7.3036 7.3036 11.0787 11.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2308-0.4487 ( 2069 PWs) bands (ev): -32.9069 -32.9069 -14.5990 -14.5990 -14.1793 -14.1793 -14.0067 -14.0067 -8.8119 -8.8119 -7.4887 -7.4887 -2.9055 -2.9055 0.9532 0.9532 2.1827 2.1827 2.7558 2.7558 3.7941 3.7941 4.2565 4.2565 6.4454 6.4454 6.9643 6.9643 7.4269 7.4269 10.9469 10.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4113-0.3332 ( 2073 PWs) bands (ev): -32.9069 -32.9069 -14.6011 -14.6011 -14.1800 -14.1800 -14.0073 -14.0073 -8.6862 -8.6862 -7.6744 -7.6744 -2.7656 -2.7656 0.6875 0.6875 2.3072 2.3072 2.9830 2.9830 3.7312 3.7312 4.3260 4.3260 6.2536 6.2536 6.9475 6.9475 7.3533 7.3533 11.1430 11.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4113-0.1344 ( 2065 PWs) bands (ev): -32.9144 -32.9144 -14.5019 -14.5019 -14.1399 -14.1399 -13.9751 -13.9751 -8.9529 -8.9529 -7.6372 -7.6372 -2.7837 -2.7837 0.7599 0.7599 2.1922 2.1922 3.0011 3.0011 3.9624 3.9624 4.1852 4.1852 6.5038 6.5038 6.8149 6.8149 7.3701 7.3701 10.9555 10.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4113 0.0643 ( 2056 PWs) bands (ev): -32.9174 -32.9174 -14.4460 -14.4460 -14.1183 -14.1183 -13.9803 -13.9803 -9.0702 -9.0702 -7.6332 -7.6332 -2.7456 -2.7456 0.9381 0.9381 1.9449 1.9449 2.8679 2.8679 3.8559 3.8559 4.6160 4.6160 6.6992 6.6992 6.7470 6.7470 7.2284 7.2284 10.7113 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4113 0.2631 ( 2063 PWs) bands (ev): -32.9143 -32.9143 -14.4956 -14.4956 -14.1408 -14.1408 -13.9782 -13.9782 -8.9423 -8.9423 -7.7110 -7.7110 -2.6988 -2.6988 1.0042 1.0042 2.0017 2.0017 2.9025 2.9025 3.6598 3.6598 4.8316 4.8316 6.6846 6.6846 6.7818 6.7818 6.9159 6.9159 10.6939 10.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4113-1.1284 ( 2053 PWs) bands (ev): -32.9067 -32.9067 -14.5917 -14.5917 -14.1816 -14.1816 -14.0121 -14.0121 -8.6418 -8.6418 -7.8127 -7.8127 -2.6346 -2.6346 0.9537 0.9537 2.0344 2.0344 3.0297 3.0297 3.5652 3.5652 4.9144 4.9144 6.3113 6.3113 6.7692 6.7692 6.8977 6.8977 11.1131 11.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4113-0.9296 ( 2063 PWs) bands (ev): -32.8992 -32.8992 -14.6465 -14.6465 -14.2665 -14.2665 -14.0429 -14.0429 -8.4158 -8.4158 -7.7889 -7.7889 -2.5613 -2.5613 0.8869 0.8869 1.8113 1.8113 2.9645 2.9645 3.6402 3.6402 5.0068 5.0068 6.0345 6.0345 6.7444 6.7444 7.1498 7.1498 11.3928 11.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4113-0.7308 ( 2069 PWs) bands (ev): -32.8961 -32.8961 -14.6555 -14.6555 -14.3249 -14.3249 -14.0461 -14.0461 -8.3963 -8.3963 -7.6657 -7.6657 -2.5711 -2.5711 0.9377 0.9377 1.5516 1.5516 2.8717 2.8717 3.6870 3.6870 4.9353 4.9353 6.0848 6.0848 6.8508 6.8508 7.3043 7.3043 11.3723 11.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4113-0.5320 ( 2077 PWs) bands (ev): -32.8993 -32.8993 -14.6539 -14.6539 -14.2652 -14.2652 -14.0385 -14.0385 -8.4752 -8.4752 -7.6577 -7.6577 -2.6741 -2.6741 0.8140 0.8140 1.8523 1.8523 2.8708 2.8708 3.6931 3.6931 4.7180 4.7180 6.1541 6.1541 6.9544 6.9544 7.3205 7.3205 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522 0.2499 ( 2070 PWs) bands (ev): -32.8993 -32.8993 -14.7164 -14.7164 -14.2153 -14.2153 -14.0156 -14.0156 -8.2883 -8.2883 -7.9053 -7.9053 -2.5739 -2.5739 0.4288 0.4288 2.3171 2.3171 3.1116 3.1116 3.5080 3.5080 4.7300 4.7300 5.8490 5.8490 7.0246 7.0246 7.3026 7.3026 11.1768 11.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522 0.4487 ( 2072 PWs) bands (ev): -32.9037 -32.9037 -14.6854 -14.6854 -14.1762 -14.1762 -13.9861 -13.9861 -8.3753 -8.3753 -7.9815 -7.9815 -2.5925 -2.5925 0.4566 0.4566 2.5926 2.5926 2.7994 2.7994 3.9835 3.9835 4.4705 4.4705 5.8500 5.8500 7.0367 7.0367 7.1580 7.1580 11.1336 11.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522 0.6475 ( 2065 PWs) bands (ev): -32.9068 -32.9068 -14.5978 -14.5978 -14.1814 -14.1814 -14.0101 -14.0101 -8.5270 -8.5270 -7.9202 -7.9202 -2.6040 -2.6040 0.7016 0.7016 2.1331 2.1331 3.0069 3.0069 3.8494 3.8494 4.7159 4.7159 6.0555 6.0555 6.8912 6.8912 7.0529 7.0529 11.1799 11.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522 0.8463 ( 2053 PWs) bands (ev): -32.9067 -32.9067 -14.5917 -14.5917 -14.1816 -14.1816 -14.0121 -14.0121 -8.6418 -8.6418 -7.8127 -7.8127 -2.6346 -2.6346 0.9537 0.9537 2.0344 2.0344 3.0297 3.0297 3.5652 3.5652 4.9144 4.9144 6.3113 6.3113 6.7692 6.7692 6.8977 6.8977 11.1131 11.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522-0.5453 ( 2059 PWs) bands (ev): -32.9036 -32.9036 -14.6723 -14.6723 -14.1771 -14.1771 -13.9894 -13.9894 -8.6653 -8.6653 -7.7109 -7.7109 -2.6655 -2.6655 1.0442 1.0442 2.2825 2.2825 2.7595 2.7595 3.5338 3.5338 4.9202 4.9202 6.4857 6.4857 6.5331 6.5331 6.9327 6.9327 11.0296 11.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522-0.3465 ( 2059 PWs) bands (ev): -32.8992 -32.8992 -14.7027 -14.7027 -14.2165 -14.2165 -14.0199 -14.0199 -8.5764 -8.5764 -7.6394 -7.6394 -2.6385 -2.6385 1.0341 1.0341 2.0292 2.0292 2.7552 2.7552 3.6567 3.6567 4.8384 4.8384 6.3637 6.3637 6.5922 6.5922 7.1067 7.1067 11.2677 11.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522-0.1477 ( 2068 PWs) bands (ev): -32.8961 -32.8961 -14.6523 -14.6523 -14.3259 -14.3259 -14.0470 -14.0470 -8.4380 -8.4380 -7.6283 -7.6283 -2.5765 -2.5765 0.9770 0.9770 1.6146 1.6146 2.7825 2.7825 3.7669 3.7669 4.8028 4.8028 6.2054 6.2054 6.8166 6.8166 7.2704 7.2704 11.4605 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8522 0.0511 ( 2072 PWs) bands (ev): -32.8961 -32.8961 -14.6599 -14.6599 -14.3235 -14.3235 -14.0449 -14.0449 -8.3284 -8.3284 -7.7278 -7.7278 -2.5551 -2.5551 0.6749 0.6749 1.7918 1.7918 2.9300 2.9300 3.6206 3.6206 4.8452 4.8452 6.0374 6.0374 6.9887 6.9887 7.3154 7.3154 11.3233 11.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717 0.1666 ( 2072 PWs) bands (ev): -32.8993 -32.8993 -14.7166 -14.7166 -14.2151 -14.2151 -14.0149 -14.0149 -8.3942 -8.3942 -7.7735 -7.7735 -2.6341 -2.6341 0.5127 0.5127 2.2193 2.2193 3.1769 3.1769 3.3692 3.3692 4.7924 4.7924 5.8831 5.8831 7.0401 7.0401 7.3566 7.3566 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717 0.3654 ( 2055 PWs) bands (ev): -32.8993 -32.8993 -14.7625 -14.7625 -14.1844 -14.1844 -13.9864 -13.9864 -8.3592 -8.3592 -7.8570 -7.8570 -2.5979 -2.5979 0.4340 0.4340 2.5000 2.5000 2.9147 2.9147 3.7052 3.7052 4.6854 4.6854 5.7557 5.7557 7.1440 7.1440 7.1947 7.1947 11.0500 11.0500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717 0.5642 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7122 -14.7122 -14.2158 -14.2158 -14.0174 -14.0174 -8.3298 -8.3298 -7.8881 -7.8881 -2.5596 -2.5596 0.6112 0.6112 2.1152 2.1152 2.9354 2.9354 3.7667 3.7667 4.9052 4.9052 5.8279 5.8279 6.8857 6.8857 7.2047 7.2047 11.2203 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717 0.7630 ( 2063 PWs) bands (ev): -32.8992 -32.8992 -14.6465 -14.6465 -14.2665 -14.2665 -14.0429 -14.0429 -8.4158 -8.4158 -7.7889 -7.7889 -2.5613 -2.5613 0.8869 0.8869 1.8113 1.8113 2.9645 2.9645 3.6402 3.6402 5.0068 5.0068 6.0345 6.0345 6.7444 6.7444 7.1498 7.1498 11.3928 11.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-0.6286 ( 2059 PWs) bands (ev): -32.8992 -32.8992 -14.7027 -14.7027 -14.2165 -14.2165 -14.0199 -14.0199 -8.5764 -8.5764 -7.6394 -7.6394 -2.6385 -2.6385 1.0341 1.0341 2.0292 2.0292 2.7552 2.7552 3.6567 3.6567 4.8384 4.8384 6.3637 6.3637 6.5922 6.5922 7.1067 7.1067 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-0.4298 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.7507 -14.7507 -14.1850 -14.1850 -13.9888 -13.9888 -8.6598 -8.6598 -7.5529 -7.5529 -2.7133 -2.7133 1.0513 1.0513 2.3350 2.3350 2.5196 2.5196 3.7828 3.7828 4.5581 4.5581 6.5191 6.5191 6.6895 6.6895 7.0579 7.0579 11.0000 11.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-0.2310 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7072 -14.7072 -14.2158 -14.2158 -14.0174 -14.0174 -8.6014 -8.6014 -7.5635 -7.5635 -2.7157 -2.7157 1.0056 1.0056 1.9823 1.9823 2.6835 2.6835 3.9011 3.9011 4.4661 4.4661 6.4938 6.4938 6.7649 6.7649 7.1791 7.1791 11.1049 11.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6717-0.0322 ( 2077 PWs) bands (ev): -32.8993 -32.8993 -14.6539 -14.6539 -14.2652 -14.2652 -14.0385 -14.0385 -8.4752 -8.4752 -7.6577 -7.6577 -2.6741 -2.6741 0.8140 0.8140 1.8523 1.8523 2.8708 2.8708 3.6931 3.6931 4.7180 4.7180 6.1541 6.1541 6.9544 6.9544 7.3205 7.3205 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912 0.0833 ( 2067 PWs) bands (ev): -32.9069 -32.9069 -14.6015 -14.6015 -14.1792 -14.1792 -14.0059 -14.0059 -8.7842 -8.7842 -7.5134 -7.5134 -2.8949 -2.8949 0.8318 0.8318 2.2506 2.2506 2.8646 2.8646 3.6319 3.6319 4.3578 4.3578 6.3140 6.3140 6.9992 6.9992 7.4939 7.4939 11.1437 11.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912 0.2821 ( 2080 PWs) bands (ev): -32.9038 -32.9038 -14.6848 -14.6848 -14.1744 -14.1744 -13.9845 -13.9845 -8.6810 -8.6810 -7.5735 -7.5735 -2.8234 -2.8234 0.7255 0.7255 2.4045 2.4045 2.8341 2.8341 3.6285 3.6285 4.4302 4.4302 6.1755 6.1755 7.1127 7.1127 7.3438 7.3438 10.9257 10.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912 0.4809 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7128 -14.7128 -14.2154 -14.2154 -14.0157 -14.0157 -8.5173 -8.5173 -7.6382 -7.6382 -2.6963 -2.6963 0.7974 0.7974 1.9641 1.9641 2.9076 2.9076 3.6760 3.6760 4.7287 4.7287 6.1101 6.1101 6.9497 6.9497 7.3036 7.3036 11.0787 11.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912 0.6797 ( 2069 PWs) bands (ev): -32.8961 -32.8961 -14.6555 -14.6555 -14.3249 -14.3249 -14.0461 -14.0461 -8.3963 -8.3963 -7.6657 -7.6657 -2.5711 -2.5711 0.9377 0.9377 1.5516 1.5516 2.8717 2.8717 3.6870 3.6870 4.9353 4.9353 6.0848 6.0848 6.8508 6.8508 7.3043 7.3043 11.3723 11.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912-0.7119 ( 2068 PWs) bands (ev): -32.8961 -32.8961 -14.6523 -14.6523 -14.3259 -14.3259 -14.0470 -14.0470 -8.4380 -8.4380 -7.6283 -7.6283 -2.5765 -2.5765 0.9770 0.9770 1.6146 1.6146 2.7825 2.7825 3.7669 3.7669 4.8028 4.8028 6.2054 6.2054 6.8166 6.8166 7.2704 7.2704 11.4605 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912-0.5131 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7072 -14.7072 -14.2158 -14.2158 -14.0174 -14.0174 -8.6014 -8.6014 -7.5635 -7.5635 -2.7157 -2.7157 1.0056 1.0056 1.9823 1.9823 2.6835 2.6835 3.9011 3.9011 4.4661 4.4661 6.4938 6.4938 6.7649 6.7649 7.1791 7.1791 11.1049 11.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912-0.3143 ( 2074 PWs) bands (ev): -32.9037 -32.9037 -14.6794 -14.6794 -14.1748 -14.1748 -13.9859 -13.9859 -8.7528 -8.7528 -7.5098 -7.5098 -2.8476 -2.8476 0.9811 0.9811 2.3272 2.3272 2.5944 2.5944 4.0532 4.0532 4.0707 4.0707 6.5131 6.5131 7.0197 7.0197 7.1604 7.1604 10.7603 10.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4912-0.1155 ( 2069 PWs) bands (ev): -32.9069 -32.9069 -14.5990 -14.5990 -14.1793 -14.1793 -14.0067 -14.0067 -8.8119 -8.8119 -7.4887 -7.4887 -2.9055 -2.9055 0.9532 0.9532 2.1827 2.1827 2.7558 2.7558 3.7941 3.7941 4.2565 4.2565 6.4454 6.4454 6.9643 6.9643 7.4269 7.4269 10.9469 10.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107-0.0000 ( 2064 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1148 -14.1148 -13.9774 -13.9774 -9.2619 -9.2619 -7.2308 -7.2308 -3.1549 -3.1549 1.0628 1.0628 2.2051 2.2051 3.1127 3.1127 3.4527 3.4527 3.9195 3.9195 6.6919 6.6919 7.1179 7.1179 7.6902 7.6902 10.9828 10.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107 0.1988 ( 2071 PWs) bands (ev): -32.9145 -32.9145 -14.5001 -14.5001 -14.1368 -14.1368 -13.9741 -13.9741 -9.1328 -9.1328 -7.3094 -7.3094 -3.0883 -3.0883 1.0094 1.0094 2.3573 2.3573 2.8638 2.8638 3.6821 3.6821 3.8970 3.8970 6.6610 6.6610 7.0746 7.0746 7.5855 7.5855 10.7923 10.7923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107 0.3976 ( 2069 PWs) bands (ev): -32.9069 -32.9069 -14.5990 -14.5990 -14.1793 -14.1793 -14.0067 -14.0067 -8.8119 -8.8119 -7.4887 -7.4887 -2.9055 -2.9055 0.9532 0.9532 2.1827 2.1827 2.7558 2.7558 3.7941 3.7941 4.2565 4.2565 6.4454 6.4454 6.9643 6.9643 7.4269 7.4269 10.9469 10.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107 0.5964 ( 2077 PWs) bands (ev): -32.8993 -32.8993 -14.6539 -14.6539 -14.2652 -14.2652 -14.0385 -14.0385 -8.4752 -8.4752 -7.6577 -7.6577 -2.6741 -2.6741 0.8140 0.8140 1.8523 1.8523 2.8708 2.8708 3.6931 3.6931 4.7180 4.7180 6.1541 6.1541 6.9544 6.9544 7.3205 7.3205 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107-0.7952 ( 2072 PWs) bands (ev): -32.8961 -32.8961 -14.6599 -14.6599 -14.3235 -14.3235 -14.0449 -14.0449 -8.3284 -8.3284 -7.7278 -7.7278 -2.5551 -2.5551 0.6749 0.6749 1.7918 1.7918 2.9300 2.9300 3.6206 3.6206 4.8452 4.8452 6.0374 6.0374 6.9887 6.9887 7.3154 7.3154 11.3233 11.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107-0.5964 ( 2077 PWs) bands (ev): -32.8993 -32.8993 -14.6539 -14.6539 -14.2652 -14.2652 -14.0385 -14.0385 -8.4752 -8.4752 -7.6577 -7.6577 -2.6741 -2.6741 0.8140 0.8140 1.8523 1.8523 2.8708 2.8708 3.6931 3.6931 4.7180 4.7180 6.1541 6.1541 6.9544 6.9544 7.3205 7.3205 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107-0.3976 ( 2069 PWs) bands (ev): -32.9069 -32.9069 -14.5990 -14.5990 -14.1793 -14.1793 -14.0067 -14.0067 -8.8119 -8.8119 -7.4887 -7.4887 -2.9055 -2.9055 0.9532 0.9532 2.1827 2.1827 2.7558 2.7558 3.7941 3.7941 4.2565 4.2565 6.4454 6.4454 6.9643 6.9643 7.4269 7.4269 10.9469 10.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3107-0.1988 ( 2071 PWs) bands (ev): -32.9145 -32.9145 -14.5001 -14.5001 -14.1368 -14.1368 -13.9741 -13.9741 -9.1328 -9.1328 -7.3094 -7.3094 -3.0883 -3.0883 1.0094 1.0094 2.3573 2.3573 2.8638 2.8638 3.6821 3.6821 3.8970 3.8970 6.6610 6.6610 7.0746 7.0746 7.5855 7.5855 10.7923 10.7923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604-0.1666 ( 2066 PWs) bands (ev): -32.9145 -32.9145 -14.5019 -14.5019 -14.1375 -14.1375 -13.9737 -13.9737 -9.0872 -9.0872 -7.3860 -7.3860 -3.0175 -3.0175 0.8719 0.8719 2.3660 2.3660 3.0093 3.0093 3.7388 3.7388 3.8538 3.8538 6.6006 6.6006 6.9934 6.9934 7.5908 7.5908 11.1345 11.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604 0.0322 ( 2063 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1158 -14.1158 -13.9783 -13.9783 -9.2125 -9.2125 -7.3461 -7.3461 -3.0322 -3.0322 1.0091 1.0091 2.1212 2.1212 3.1733 3.1733 3.4276 3.4276 4.1283 4.1283 6.7095 6.7095 7.0192 7.0192 7.5665 7.5665 10.7422 10.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604 0.2310 ( 2057 PWs) bands (ev): -32.9144 -32.9144 -14.4975 -14.4975 -14.1381 -14.1381 -13.9759 -13.9759 -9.0837 -9.0837 -7.4384 -7.4384 -2.9512 -2.9512 1.0318 1.0318 2.1813 2.1813 3.0827 3.0827 3.3901 3.3901 4.2910 4.2910 6.7364 6.7364 6.9852 6.9852 7.3412 7.3412 10.5538 10.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604 0.4298 ( 2062 PWs) bands (ev): -32.9068 -32.9068 -14.5950 -14.5950 -14.1803 -14.1803 -14.0093 -14.0093 -8.7645 -8.7645 -7.6035 -7.6035 -2.7932 -2.7932 0.9432 0.9432 2.1686 2.1686 2.9260 2.9260 3.6235 3.6235 4.4317 4.4317 6.5450 6.5450 6.8571 6.8571 7.1714 7.1714 10.9134 10.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604-0.9618 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.6502 -14.6502 -14.2659 -14.2659 -14.0406 -14.0406 -8.4478 -8.4478 -7.7215 -7.7215 -2.6136 -2.6136 0.7828 0.7828 1.9188 1.9188 3.0333 3.0333 3.5320 3.5320 4.7822 4.7822 6.1442 6.1442 6.9368 6.9368 7.1743 7.1743 11.3534 11.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604-0.7630 ( 2074 PWs) bands (ev): -32.8961 -32.8961 -14.6587 -14.6587 -14.3239 -14.3239 -14.0453 -14.0453 -8.3497 -8.3497 -7.7082 -7.7082 -2.5609 -2.5609 0.7692 0.7692 1.6593 1.6593 3.1900 3.1900 3.3189 3.3189 5.0561 5.0561 5.9373 5.9373 6.9657 6.9657 7.3119 7.3119 11.3361 11.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604-0.5642 ( 2074 PWs) bands (ev): -32.8993 -32.8993 -14.6554 -14.6554 -14.2649 -14.2649 -14.0376 -14.0376 -8.4855 -8.4855 -7.6320 -7.6320 -2.7013 -2.7013 0.8869 0.8869 1.6960 1.6960 3.0460 3.0460 3.4511 3.4511 4.9400 4.9400 6.0261 6.0262 6.9767 6.9767 7.3845 7.3845 11.2354 11.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2604-0.3654 ( 2067 PWs) bands (ev): -32.9069 -32.9069 -14.6015 -14.6015 -14.1792 -14.1792 -14.0059 -14.0059 -8.7842 -8.7842 -7.5134 -7.5134 -2.8949 -2.8949 0.8318 0.8318 2.2506 2.2506 2.8646 2.8646 3.6319 3.6319 4.3578 4.3578 6.3140 6.3140 6.9992 6.9992 7.4939 7.4939 11.1437 11.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799-0.2499 ( 2063 PWs) bands (ev): -32.9176 -32.9176 -14.4463 -14.4463 -14.1158 -14.1158 -13.9783 -13.9783 -9.2125 -9.2125 -7.3461 -7.3461 -3.0322 -3.0322 1.0091 1.0091 2.1212 2.1212 3.1733 3.1733 3.4276 3.4276 4.1283 4.1283 6.7095 6.7095 7.0192 7.0192 7.5665 7.5665 10.7422 10.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799-0.0511 ( 2066 PWs) bands (ev): -32.9250 -32.9250 -14.3669 -14.3669 -14.0397 -14.0397 -13.9417 -13.9417 -9.5085 -9.5085 -7.2755 -7.2755 -3.0121 -3.0121 1.1641 1.1641 1.8742 1.8742 2.4847 2.4847 4.1095 4.1095 4.3210 4.3210 6.5684 6.5684 7.3123 7.3123 7.6063 7.6063 10.4143 10.4143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799 0.1477 ( 2063 PWs) bands (ev): -32.9250 -32.9250 -14.3675 -14.3675 -14.0403 -14.0403 -13.9424 -13.9424 -9.4677 -9.4677 -7.3769 -7.3769 -2.8921 -2.8921 1.1730 1.1730 1.7933 1.7933 2.3948 2.3948 4.1149 4.1149 4.5943 4.5943 6.6081 6.6081 7.2816 7.2816 7.4169 7.4169 10.3040 10.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799 0.3465 ( 2056 PWs) bands (ev): -32.9174 -32.9174 -14.4460 -14.4460 -14.1183 -14.1183 -13.9803 -13.9803 -9.0702 -9.0702 -7.6332 -7.6332 -2.7456 -2.7456 0.9381 0.9381 1.9449 1.9449 2.8679 2.8679 3.8559 3.8559 4.6160 4.6160 6.6992 6.6992 6.7470 6.7470 7.2284 7.2284 10.7113 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799-1.0451 ( 2065 PWs) bands (ev): -32.9068 -32.9068 -14.5978 -14.5978 -14.1814 -14.1814 -14.0101 -14.0101 -8.5270 -8.5270 -7.9202 -7.9202 -2.6040 -2.6040 0.7016 0.7016 2.1331 2.1331 3.0069 3.0069 3.8494 3.8494 4.7159 4.7159 6.0555 6.0555 6.8912 6.8912 7.0529 7.0529 11.1799 11.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799-0.8463 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7122 -14.7122 -14.2158 -14.2158 -14.0174 -14.0174 -8.3298 -8.3298 -7.8881 -7.8881 -2.5596 -2.5596 0.6112 0.6112 2.1152 2.1152 2.9354 2.9354 3.7667 3.7667 4.9052 4.9052 5.8279 5.8279 6.8857 6.8857 7.2047 7.2047 11.2203 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799-0.6475 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7128 -14.7128 -14.2154 -14.2154 -14.0157 -14.0157 -8.5173 -8.5173 -7.6382 -7.6382 -2.6963 -2.6963 0.7974 0.7974 1.9641 1.9641 2.9076 2.9076 3.6760 3.6760 4.7287 4.7287 6.1101 6.1101 6.9497 6.9497 7.3036 7.3036 11.0787 11.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0799-0.4487 ( 2069 PWs) bands (ev): -32.9069 -32.9069 -14.5990 -14.5990 -14.1793 -14.1793 -14.0067 -14.0067 -8.8119 -8.8119 -7.4887 -7.4887 -2.9055 -2.9055 0.9532 0.9532 2.1827 2.1827 2.7558 2.7558 3.7941 3.7941 4.2565 4.2565 6.4454 6.4454 6.9643 6.9643 7.4269 7.4269 10.9469 10.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006-0.3332 ( 2057 PWs) bands (ev): -32.9144 -32.9144 -14.4975 -14.4975 -14.1381 -14.1381 -13.9759 -13.9759 -9.0837 -9.0837 -7.4384 -7.4384 -2.9512 -2.9512 1.0318 1.0318 2.1813 2.1813 3.0827 3.0827 3.3901 3.3901 4.2910 4.2910 6.7364 6.7364 6.9852 6.9852 7.3412 7.3412 10.5538 10.5538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006-0.1344 ( 2063 PWs) bands (ev): -32.9250 -32.9250 -14.3675 -14.3675 -14.0403 -14.0403 -13.9424 -13.9424 -9.4677 -9.4677 -7.3769 -7.3769 -2.8921 -2.8921 1.1730 1.1730 1.7933 1.7933 2.3948 2.3948 4.1149 4.1149 4.5943 4.5943 6.6081 6.6081 7.2816 7.2816 7.4169 7.4169 10.3040 10.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006 0.0643 ( 2077 PWs) bands (ev): -32.9294 -32.9294 -14.3430 -14.3430 -13.9948 -13.9948 -13.8932 -13.8932 -9.6123 -9.6123 -7.4270 -7.4270 -2.7234 -2.7234 1.4759 1.4759 1.6170 1.6170 1.6247 1.6247 4.7767 4.7767 4.7953 4.7953 6.4612 6.4612 7.3620 7.3620 7.3802 7.3802 10.1703 10.1703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006 0.2631 ( 2078 PWs) bands (ev): -32.9249 -32.9249 -14.3709 -14.3709 -14.0441 -14.0441 -13.9421 -13.9421 -9.3329 -9.3329 -7.6435 -7.6435 -2.5923 -2.5923 1.0508 1.0508 1.7097 1.7097 2.1533 2.1533 4.6920 4.6920 4.8112 4.8112 6.5834 6.5834 6.8969 6.8969 7.2064 7.2064 10.5095 10.5095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006-1.1284 ( 2053 PWs) bands (ev): -32.9142 -32.9142 -14.4999 -14.4999 -14.1427 -14.1427 -13.9773 -13.9773 -8.7483 -8.7483 -7.9651 -7.9651 -2.5346 -2.5346 0.7988 0.7988 2.0066 2.0066 2.6288 2.6288 4.5475 4.5475 4.7003 4.7003 6.1258 6.1258 6.7514 6.7514 6.9824 6.9824 11.0549 11.0549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006-0.9296 ( 2064 PWs) bands (ev): -32.9036 -32.9036 -14.6802 -14.6802 -14.1773 -14.1773 -13.9881 -13.9881 -8.3094 -8.3094 -8.0950 -8.0950 -2.5403 -2.5403 0.6879 0.6879 2.3856 2.3856 2.5168 2.5168 4.4682 4.4682 4.6677 4.6677 5.7340 5.7340 6.8539 6.8539 6.9782 6.9782 11.2241 11.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1006-0.7308 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7566 -14.7566 -14.1847 -14.1847 -13.9876 -13.9876 -8.5367 -8.5367 -7.6776 -7.6776 -2.6631 -2.6631 0.8001 0.8001 2.2194 2.2194 2.6702 2.6702 4.1529 4.1529 4.4140 4.4140 6.1166 6.1166 6.9436 6.9436 7.1113 7.1113 11.0229 11.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1006-0.5320 ( 2074 PWs) bands (ev): -32.9037 -32.9037 -14.6794 -14.6794 -14.1748 -14.1748 -13.9859 -13.9859 -8.7528 -8.7528 -7.5098 -7.5098 -2.8476 -2.8476 0.9811 0.9811 2.3272 2.3272 2.5944 2.5944 4.0532 4.0532 4.0707 4.0707 6.5131 6.5131 7.0197 7.0197 7.1604 7.1604 10.7603 10.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2811-0.4166 ( 2062 PWs) bands (ev): -32.9068 -32.9068 -14.5950 -14.5950 -14.1803 -14.1803 -14.0093 -14.0093 -8.7645 -8.7645 -7.6035 -7.6035 -2.7932 -2.7932 0.9432 0.9432 2.1686 2.1686 2.9260 2.9260 3.6235 3.6235 4.4317 4.4317 6.5450 6.5450 6.8571 6.8571 7.1714 7.1714 10.9134 10.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2811-0.2178 ( 2056 PWs) bands (ev): -32.9174 -32.9174 -14.4460 -14.4460 -14.1183 -14.1183 -13.9803 -13.9803 -9.0702 -9.0702 -7.6332 -7.6332 -2.7456 -2.7456 0.9381 0.9381 1.9449 1.9449 2.8679 2.8679 3.8559 3.8559 4.6160 4.6160 6.6992 6.6992 6.7470 6.7470 7.2284 7.2284 10.7113 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2811-0.0190 ( 2078 PWs) bands (ev): -32.9249 -32.9249 -14.3709 -14.3709 -14.0441 -14.0441 -13.9421 -13.9421 -9.3329 -9.3329 -7.6435 -7.6435 -2.5923 -2.5923 1.0508 1.0508 1.7097 1.7097 2.1533 2.1533 4.6920 4.6920 4.8112 4.8112 6.5834 6.5834 6.8969 6.8969 7.2064 7.2064 10.5095 10.5095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2811 0.1798 ( 2069 PWs) bands (ev): -32.9249 -32.9249 -14.3715 -14.3715 -14.0446 -14.0446 -13.9428 -13.9428 -9.2769 -9.2769 -7.7508 -7.7508 -2.4734 -2.4734 1.0682 1.0682 1.6453 1.6453 2.0506 2.0506 4.6997 4.6997 5.1584 5.1584 6.6103 6.6103 6.8580 6.8580 6.9256 6.9256 10.5571 10.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2811-1.2118 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4459 -14.4459 -14.1210 -14.1210 -13.9823 -13.9823 -8.8613 -8.8613 -7.9711 -7.9711 -2.4684 -2.4684 0.9545 0.9545 1.8003 1.8003 2.4500 2.4500 4.5008 4.5008 5.1728 5.1728 6.2348 6.2348 6.7417 6.7417 6.7581 6.7581 11.0308 11.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2811-1.0130 ( 2063 PWs) bands (ev): -32.9067 -32.9067 -14.5937 -14.5937 -14.1824 -14.1824 -14.0127 -14.0127 -8.3318 -8.3318 -8.1753 -8.1753 -2.5079 -2.5079 0.8738 0.8738 1.9872 1.9872 2.6656 2.6656 4.3319 4.3319 5.0383 5.0383 5.8614 5.8614 6.6097 6.6097 6.9310 6.9310 11.3504 11.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2811-0.8142 ( 2067 PWs) bands (ev): -32.8992 -32.8992 -14.7066 -14.7066 -14.2163 -14.2163 -14.0192 -14.0192 -8.4661 -8.4661 -7.7608 -7.7608 -2.5891 -2.5891 0.9137 0.9137 1.9714 1.9714 2.6583 2.6583 4.0973 4.0973 4.7265 4.7265 6.1652 6.1652 6.6153 6.6153 7.1494 7.1494 11.3502 11.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2811-0.6154 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7072 -14.7072 -14.2158 -14.2158 -14.0174 -14.0174 -8.6014 -8.6014 -7.5635 -7.5635 -2.7157 -2.7157 1.0056 1.0056 1.9823 1.9823 2.6835 2.6835 3.9011 3.9011 4.4661 4.4661 6.4938 6.4938 6.7649 6.7649 7.1791 7.1791 11.1049 11.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824 0.1666 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.6502 -14.6502 -14.2659 -14.2659 -14.0406 -14.0406 -8.4478 -8.4478 -7.7215 -7.7215 -2.6136 -2.6136 0.7828 0.7828 1.9188 1.9188 3.0333 3.0333 3.5320 3.5320 4.7822 4.7822 6.1442 6.1442 6.9368 6.9368 7.1743 7.1743 11.3534 11.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824 0.3654 ( 2065 PWs) bands (ev): -32.9068 -32.9068 -14.5978 -14.5978 -14.1814 -14.1814 -14.0101 -14.0101 -8.5270 -8.5270 -7.9202 -7.9202 -2.6040 -2.6040 0.7016 0.7016 2.1331 2.1331 3.0069 3.0069 3.8494 3.8494 4.7159 4.7159 6.0555 6.0555 6.8912 6.8912 7.0529 7.0529 11.1799 11.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824 0.5642 ( 2053 PWs) bands (ev): -32.9142 -32.9142 -14.4999 -14.4999 -14.1427 -14.1427 -13.9773 -13.9773 -8.7483 -8.7483 -7.9651 -7.9651 -2.5346 -2.5346 0.7988 0.7988 2.0066 2.0066 2.6288 2.6288 4.5475 4.5475 4.7003 4.7003 6.1258 6.1258 6.7514 6.7514 6.9824 6.9824 11.0549 11.0549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824 0.7630 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4459 -14.4459 -14.1210 -14.1210 -13.9823 -13.9823 -8.8613 -8.8613 -7.9711 -7.9711 -2.4684 -2.4684 0.9545 0.9545 1.8003 1.8003 2.4500 2.4500 4.5008 4.5008 5.1728 5.1728 6.2348 6.2348 6.7417 6.7417 6.7581 6.7581 11.0308 11.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824-0.6286 ( 2063 PWs) bands (ev): -32.9142 -32.9142 -14.4955 -14.4955 -14.1434 -14.1434 -13.9795 -13.9795 -8.7268 -8.7268 -8.0280 -8.0280 -2.4809 -2.4809 1.0174 1.0174 1.8992 1.8992 2.4494 2.4494 4.3771 4.3771 5.2978 5.2978 6.2112 6.2112 6.4916 6.4916 6.7772 6.7772 11.1543 11.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824-0.4298 ( 2056 PWs) bands (ev): -32.9067 -32.9067 -14.5912 -14.5912 -14.1825 -14.1825 -14.0136 -14.0136 -8.4522 -8.4522 -8.0579 -8.0579 -2.5214 -2.5214 0.9905 0.9905 1.9587 1.9587 2.6178 2.6178 4.2423 4.2423 5.0852 5.0852 6.1283 6.1283 6.3747 6.3747 6.9286 6.9286 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824-0.2310 ( 2060 PWs) bands (ev): -32.8992 -32.8992 -14.6449 -14.6449 -14.2668 -14.2668 -14.0438 -14.0438 -8.4006 -8.4006 -7.8183 -7.8183 -2.5420 -2.5420 0.9748 0.9748 1.7698 1.7698 2.7038 2.7038 4.0413 4.0413 4.8574 4.8574 6.2456 6.2456 6.4477 6.4477 7.1744 7.1744 11.3679 11.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9824-0.0322 ( 2068 PWs) bands (ev): -32.8961 -32.8961 -14.6523 -14.6523 -14.3259 -14.3259 -14.0470 -14.0470 -8.4380 -8.4380 -7.6283 -7.6283 -2.5765 -2.5765 0.9770 0.9770 1.6146 1.6146 2.7825 2.7825 3.7669 3.7669 4.8028 4.8028 6.2054 6.2054 6.8166 6.8166 7.2704 7.2704 11.4605 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019 0.0833 ( 2074 PWs) bands (ev): -32.8961 -32.8961 -14.6587 -14.6587 -14.3239 -14.3239 -14.0453 -14.0453 -8.3497 -8.3497 -7.7082 -7.7082 -2.5609 -2.5609 0.7692 0.7692 1.6593 1.6593 3.1900 3.1900 3.3189 3.3189 5.0561 5.0561 5.9373 5.9373 6.9657 6.9657 7.3119 7.3119 11.3361 11.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019 0.2821 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7122 -14.7122 -14.2158 -14.2158 -14.0174 -14.0174 -8.3298 -8.3298 -7.8881 -7.8881 -2.5596 -2.5596 0.6112 0.6112 2.1152 2.1152 2.9354 2.9354 3.7667 3.7667 4.9052 4.9052 5.8279 5.8279 6.8857 6.8857 7.2047 7.2047 11.2203 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019 0.4809 ( 2064 PWs) bands (ev): -32.9036 -32.9036 -14.6802 -14.6802 -14.1773 -14.1773 -13.9881 -13.9881 -8.3094 -8.3094 -8.0950 -8.0950 -2.5403 -2.5403 0.6879 0.6879 2.3856 2.3856 2.5168 2.5168 4.4682 4.4682 4.6677 4.6677 5.7340 5.7340 6.8539 6.8539 6.9782 6.9782 11.2241 11.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019 0.6797 ( 2063 PWs) bands (ev): -32.9067 -32.9067 -14.5937 -14.5937 -14.1824 -14.1824 -14.0127 -14.0127 -8.3318 -8.3318 -8.1753 -8.1753 -2.5079 -2.5079 0.8738 0.8738 1.9872 1.9872 2.6656 2.6656 4.3319 4.3319 5.0383 5.0383 5.8614 5.8614 6.6097 6.6097 6.9310 6.9310 11.3504 11.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019-0.7119 ( 2056 PWs) bands (ev): -32.9067 -32.9067 -14.5912 -14.5912 -14.1825 -14.1825 -14.0136 -14.0136 -8.4522 -8.4522 -8.0579 -8.0579 -2.5214 -2.5214 0.9905 0.9905 1.9587 1.9587 2.6178 2.6178 4.2423 4.2423 5.0852 5.0852 6.1283 6.1283 6.3747 6.3747 6.9286 6.9286 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019-0.5131 ( 2065 PWs) bands (ev): -32.9036 -32.9036 -14.6748 -14.6748 -14.1778 -14.1778 -13.9895 -13.9895 -8.5049 -8.5049 -7.9075 -7.9075 -2.5727 -2.5727 0.9730 0.9730 2.2792 2.2792 2.3870 2.3870 4.2763 4.2763 4.8758 4.8758 6.0456 6.0456 6.5529 6.5529 6.9604 6.9604 11.3490 11.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019-0.3143 ( 2067 PWs) bands (ev): -32.8992 -32.8992 -14.7066 -14.7066 -14.2163 -14.2163 -14.0192 -14.0192 -8.4661 -8.4661 -7.7608 -7.7608 -2.5891 -2.5891 0.9137 0.9137 1.9714 1.9714 2.6583 2.6583 4.0973 4.0973 4.7265 4.7265 6.1652 6.1652 6.6153 6.6153 7.1494 7.1494 11.3502 11.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8019-0.1155 ( 2069 PWs) bands (ev): -32.8961 -32.8961 -14.6555 -14.6555 -14.3249 -14.3249 -14.0461 -14.0461 -8.3963 -8.3963 -7.6657 -7.6657 -2.5711 -2.5711 0.9377 0.9377 1.5516 1.5516 2.8717 2.8717 3.6870 3.6870 4.9353 4.9353 6.0848 6.0848 6.8508 6.8508 7.3043 7.3043 11.3723 11.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214-0.0000 ( 2074 PWs) bands (ev): -32.8993 -32.8993 -14.6554 -14.6554 -14.2649 -14.2649 -14.0376 -14.0376 -8.4855 -8.4855 -7.6320 -7.6320 -2.7013 -2.7013 0.8869 0.8869 1.6960 1.6960 3.0460 3.0460 3.4511 3.4511 4.9400 4.9400 6.0261 6.0261 6.9767 6.9767 7.3845 7.3845 11.2354 11.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214 0.1988 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7128 -14.7128 -14.2154 -14.2154 -14.0157 -14.0157 -8.5173 -8.5173 -7.6382 -7.6382 -2.6963 -2.6963 0.7974 0.7974 1.9641 1.9641 2.9076 2.9076 3.6760 3.6760 4.7287 4.7287 6.1101 6.1101 6.9497 6.9497 7.3036 7.3036 11.0787 11.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214 0.3976 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7566 -14.7566 -14.1847 -14.1847 -13.9876 -13.9876 -8.5367 -8.5367 -7.6776 -7.6776 -2.6631 -2.6631 0.8001 0.8001 2.2194 2.2194 2.6702 2.6702 4.1529 4.1529 4.4140 4.4140 6.1166 6.1166 6.9436 6.9436 7.1113 7.1113 11.0229 11.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214 0.5964 ( 2067 PWs) bands (ev): -32.8992 -32.8992 -14.7066 -14.7066 -14.2163 -14.2163 -14.0192 -14.0192 -8.4661 -8.4661 -7.7608 -7.7608 -2.5891 -2.5891 0.9137 0.9137 1.9714 1.9714 2.6583 2.6583 4.0973 4.0973 4.7265 4.7265 6.1652 6.1652 6.6153 6.6153 7.1494 7.1494 11.3502 11.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214-0.7952 ( 2060 PWs) bands (ev): -32.8992 -32.8992 -14.6449 -14.6449 -14.2668 -14.2668 -14.0438 -14.0438 -8.4006 -8.4006 -7.8183 -7.8183 -2.5420 -2.5420 0.9748 0.9748 1.7698 1.7698 2.7038 2.7038 4.0413 4.0413 4.8574 4.8574 6.2456 6.2456 6.4477 6.4477 7.1744 7.1744 11.3679 11.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214-0.5964 ( 2067 PWs) bands (ev): -32.8992 -32.8992 -14.7066 -14.7066 -14.2163 -14.2163 -14.0192 -14.0192 -8.4661 -8.4661 -7.7608 -7.7608 -2.5891 -2.5891 0.9137 0.9137 1.9714 1.9714 2.6583 2.6583 4.0973 4.0973 4.7265 4.7265 6.1652 6.1652 6.6153 6.6153 7.1494 7.1494 11.3502 11.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214-0.3976 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7566 -14.7566 -14.1847 -14.1847 -13.9876 -13.9876 -8.5367 -8.5367 -7.6776 -7.6776 -2.6631 -2.6631 0.8001 0.8001 2.2194 2.2194 2.6702 2.6702 4.1529 4.1529 4.4140 4.4140 6.1166 6.1166 6.9436 6.9436 7.1113 7.1113 11.0229 11.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6214-0.1988 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7128 -14.7128 -14.2154 -14.2154 -14.0157 -14.0157 -8.5173 -8.5173 -7.6382 -7.6382 -2.6963 -2.6963 0.7974 0.7974 1.9641 1.9641 2.9076 2.9076 3.6760 3.6760 4.7287 4.7287 6.1101 6.1101 6.9497 6.9497 7.3036 7.3036 11.0787 11.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409-0.0833 ( 2067 PWs) bands (ev): -32.9069 -32.9069 -14.6015 -14.6015 -14.1792 -14.1792 -14.0059 -14.0059 -8.7842 -8.7842 -7.5134 -7.5134 -2.8949 -2.8949 0.8318 0.8318 2.2506 2.2506 2.8646 2.8646 3.6319 3.6319 4.3578 4.3578 6.3140 6.3140 6.9992 6.9992 7.4939 7.4939 11.1437 11.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409 0.1155 ( 2069 PWs) bands (ev): -32.9069 -32.9069 -14.5990 -14.5990 -14.1793 -14.1793 -14.0067 -14.0067 -8.8119 -8.8119 -7.4887 -7.4887 -2.9055 -2.9055 0.9532 0.9532 2.1827 2.1827 2.7558 2.7558 3.7941 3.7941 4.2565 4.2565 6.4454 6.4454 6.9643 6.9643 7.4269 7.4269 10.9469 10.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409 0.3143 ( 2074 PWs) bands (ev): -32.9037 -32.9037 -14.6794 -14.6794 -14.1748 -14.1748 -13.9859 -13.9859 -8.7528 -8.7528 -7.5098 -7.5098 -2.8476 -2.8476 0.9811 0.9811 2.3272 2.3272 2.5944 2.5944 4.0532 4.0532 4.0707 4.0707 6.5131 6.5131 7.0197 7.0197 7.1604 7.1604 10.7603 10.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409 0.5131 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7072 -14.7072 -14.2158 -14.2158 -14.0174 -14.0174 -8.6014 -8.6014 -7.5635 -7.5635 -2.7157 -2.7157 1.0056 1.0056 1.9823 1.9823 2.6835 2.6835 3.9011 3.9011 4.4661 4.4661 6.4938 6.4938 6.7649 6.7649 7.1791 7.1791 11.1049 11.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409-0.8785 ( 2068 PWs) bands (ev): -32.8961 -32.8961 -14.6523 -14.6523 -14.3259 -14.3259 -14.0470 -14.0470 -8.4380 -8.4380 -7.6283 -7.6283 -2.5765 -2.5765 0.9770 0.9770 1.6146 1.6146 2.7825 2.7825 3.7669 3.7669 4.8028 4.8028 6.2054 6.2054 6.8166 6.8166 7.2704 7.2704 11.4605 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409-0.6797 ( 2069 PWs) bands (ev): -32.8961 -32.8961 -14.6555 -14.6555 -14.3249 -14.3249 -14.0461 -14.0461 -8.3963 -8.3963 -7.6657 -7.6657 -2.5711 -2.5711 0.9377 0.9377 1.5516 1.5516 2.8717 2.8717 3.6870 3.6870 4.9353 4.9353 6.0848 6.0848 6.8508 6.8508 7.3043 7.3043 11.3723 11.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409-0.4809 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7128 -14.7128 -14.2154 -14.2154 -14.0157 -14.0157 -8.5173 -8.5173 -7.6382 -7.6382 -2.6963 -2.6963 0.7974 0.7974 1.9641 1.9641 2.9076 2.9076 3.6760 3.6760 4.7287 4.7287 6.1101 6.1101 6.9497 6.9497 7.3036 7.3036 11.0787 11.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4409-0.2821 ( 2080 PWs) bands (ev): -32.9038 -32.9038 -14.6848 -14.6848 -14.1744 -14.1744 -13.9845 -13.9845 -8.6810 -8.6810 -7.5735 -7.5735 -2.8234 -2.8234 0.7255 0.7255 2.4045 2.4045 2.8341 2.8341 3.6285 3.6285 4.4302 4.4302 6.1755 6.1755 7.1127 7.1127 7.3438 7.3438 10.9257 10.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906-0.2499 ( 2071 PWs) bands (ev): -32.9037 -32.9037 -14.6872 -14.6872 -14.1750 -14.1750 -13.9846 -13.9846 -8.5477 -8.5477 -7.7470 -7.7470 -2.7130 -2.7130 0.4786 0.4786 2.7288 2.7288 2.8396 2.8396 3.5960 3.5960 4.4243 4.4243 5.9823 5.9823 7.1071 7.1071 7.3387 7.3387 11.1016 11.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906-0.0511 ( 2073 PWs) bands (ev): -32.9069 -32.9069 -14.6011 -14.6011 -14.1800 -14.1800 -14.0073 -14.0073 -8.6862 -8.6862 -7.6744 -7.6744 -2.7656 -2.7656 0.6875 0.6875 2.3072 2.3072 2.9830 2.9830 3.7312 3.7312 4.3260 4.3260 6.2536 6.2536 6.9475 6.9475 7.3533 7.3533 11.1430 11.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906 0.1477 ( 2062 PWs) bands (ev): -32.9068 -32.9068 -14.5950 -14.5950 -14.1803 -14.1803 -14.0093 -14.0093 -8.7645 -8.7645 -7.6035 -7.6035 -2.7932 -2.7932 0.9432 0.9432 2.1686 2.1686 2.9260 2.9260 3.6235 3.6235 4.4317 4.4317 6.5450 6.5450 6.8571 6.8571 7.1714 7.1714 10.9134 10.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906 0.3465 ( 2064 PWs) bands (ev): -32.9036 -32.9036 -14.6742 -14.6742 -14.1758 -14.1758 -13.9879 -13.9879 -8.7496 -8.7496 -7.5646 -7.5646 -2.7776 -2.7776 1.0379 1.0379 2.3921 2.3921 2.7636 2.7636 3.4520 3.4520 4.5501 4.5501 6.7701 6.7701 6.8338 6.8338 6.8467 6.8467 10.8155 10.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906-1.0451 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7030 -14.7030 -14.2163 -14.2163 -14.0191 -14.0191 -8.6239 -8.6239 -7.5662 -7.5662 -2.6884 -2.6884 1.0245 1.0245 2.0813 2.0813 2.9667 2.9667 3.3335 3.3335 4.7602 4.7602 6.4148 6.4148 6.7991 6.7991 7.0682 7.0682 11.1694 11.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906-0.8463 ( 2066 PWs) bands (ev): -32.8961 -32.8961 -14.6510 -14.6510 -14.3263 -14.3263 -14.0473 -14.0473 -8.4542 -8.4542 -7.6140 -7.6140 -2.5774 -2.5774 0.9743 0.9743 1.6121 1.6121 3.2131 3.2131 3.2207 3.2207 5.0031 5.0031 6.0672 6.0672 6.9185 6.9185 7.2302 7.2302 11.6255 11.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906-0.6475 ( 2074 PWs) bands (ev): -32.8961 -32.8961 -14.6587 -14.6587 -14.3239 -14.3239 -14.0453 -14.0453 -8.3497 -8.3497 -7.7082 -7.7082 -2.5609 -2.5609 0.7692 0.7692 1.6593 1.6593 3.1900 3.1900 3.3189 3.3189 5.0561 5.0561 5.9373 5.9373 6.9657 6.9657 7.3119 7.3119 11.3361 11.3362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3906-0.4487 ( 2072 PWs) bands (ev): -32.8993 -32.8993 -14.7166 -14.7166 -14.2151 -14.2151 -14.0149 -14.0149 -8.3942 -8.3942 -7.7735 -7.7735 -2.6341 -2.6341 0.5127 0.5127 2.2193 2.2193 3.1769 3.1769 3.3692 3.3692 4.7924 4.7924 5.8831 5.8831 7.0401 7.0401 7.3566 7.3566 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101-0.3332 ( 2073 PWs) bands (ev): -32.9069 -32.9069 -14.6011 -14.6011 -14.1800 -14.1800 -14.0073 -14.0073 -8.6862 -8.6862 -7.6744 -7.6744 -2.7656 -2.7656 0.6875 0.6875 2.3072 2.3072 2.9830 2.9830 3.7312 3.7312 4.3260 4.3260 6.2536 6.2536 6.9475 6.9475 7.3533 7.3533 11.1430 11.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101-0.1344 ( 2065 PWs) bands (ev): -32.9144 -32.9144 -14.5019 -14.5019 -14.1399 -14.1399 -13.9751 -13.9751 -8.9529 -8.9529 -7.6372 -7.6372 -2.7837 -2.7837 0.7599 0.7599 2.1922 2.1922 3.0011 3.0011 3.9624 3.9624 4.1852 4.1852 6.5038 6.5038 6.8149 6.8149 7.3701 7.3701 10.9554 10.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101 0.0643 ( 2056 PWs) bands (ev): -32.9174 -32.9174 -14.4460 -14.4460 -14.1183 -14.1183 -13.9803 -13.9803 -9.0702 -9.0702 -7.6332 -7.6332 -2.7456 -2.7456 0.9381 0.9381 1.9449 1.9449 2.8679 2.8679 3.8559 3.8559 4.6160 4.6160 6.6992 6.6992 6.7470 6.7470 7.2284 7.2284 10.7113 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101 0.2631 ( 2063 PWs) bands (ev): -32.9143 -32.9143 -14.4956 -14.4956 -14.1408 -14.1408 -13.9782 -13.9782 -8.9423 -8.9423 -7.7110 -7.7110 -2.6988 -2.6988 1.0042 1.0042 2.0017 2.0017 2.9025 2.9025 3.6598 3.6598 4.8316 4.8316 6.6846 6.6846 6.7818 6.7818 6.9159 6.9159 10.6939 10.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101-1.1284 ( 2053 PWs) bands (ev): -32.9067 -32.9067 -14.5917 -14.5917 -14.1816 -14.1816 -14.0121 -14.0121 -8.6418 -8.6418 -7.8127 -7.8127 -2.6346 -2.6346 0.9537 0.9537 2.0344 2.0344 3.0297 3.0297 3.5652 3.5652 4.9144 4.9144 6.3113 6.3113 6.7692 6.7692 6.8977 6.8977 11.1131 11.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101-0.9296 ( 2063 PWs) bands (ev): -32.8992 -32.8992 -14.6465 -14.6465 -14.2665 -14.2665 -14.0429 -14.0429 -8.4158 -8.4158 -7.7889 -7.7889 -2.5613 -2.5613 0.8869 0.8869 1.8113 1.8113 2.9645 2.9645 3.6402 3.6402 5.0068 5.0068 6.0345 6.0345 6.7444 6.7444 7.1498 7.1498 11.3928 11.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101-0.7308 ( 2069 PWs) bands (ev): -32.8961 -32.8961 -14.6555 -14.6555 -14.3249 -14.3249 -14.0461 -14.0461 -8.3963 -8.3963 -7.6657 -7.6657 -2.5711 -2.5711 0.9377 0.9377 1.5516 1.5516 2.8717 2.8717 3.6870 3.6870 4.9353 4.9353 6.0848 6.0848 6.8508 6.8508 7.3043 7.3043 11.3722 11.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2101-0.5320 ( 2077 PWs) bands (ev): -32.8993 -32.8993 -14.6539 -14.6539 -14.2652 -14.2652 -14.0385 -14.0385 -8.4752 -8.4752 -7.6577 -7.6577 -2.6741 -2.6741 0.8140 0.8140 1.8523 1.8523 2.8708 2.8708 3.6931 3.6931 4.7180 4.7180 6.1541 6.1541 6.9544 6.9544 7.3205 7.3205 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296-0.4166 ( 2062 PWs) bands (ev): -32.9068 -32.9068 -14.5950 -14.5950 -14.1803 -14.1803 -14.0093 -14.0093 -8.7645 -8.7645 -7.6035 -7.6035 -2.7932 -2.7932 0.9432 0.9432 2.1686 2.1686 2.9260 2.9260 3.6235 3.6235 4.4317 4.4317 6.5450 6.5450 6.8571 6.8571 7.1714 7.1714 10.9134 10.9134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296-0.2178 ( 2056 PWs) bands (ev): -32.9174 -32.9174 -14.4460 -14.4460 -14.1183 -14.1183 -13.9803 -13.9803 -9.0702 -9.0702 -7.6332 -7.6332 -2.7456 -2.7456 0.9381 0.9381 1.9449 1.9449 2.8679 2.8679 3.8559 3.8559 4.6160 4.6160 6.6992 6.6992 6.7470 6.7470 7.2284 7.2284 10.7113 10.7113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296-0.0190 ( 2078 PWs) bands (ev): -32.9249 -32.9249 -14.3709 -14.3709 -14.0441 -14.0441 -13.9421 -13.9421 -9.3329 -9.3329 -7.6435 -7.6435 -2.5923 -2.5923 1.0508 1.0508 1.7097 1.7097 2.1533 2.1533 4.6920 4.6920 4.8112 4.8112 6.5834 6.5834 6.8969 6.8969 7.2064 7.2064 10.5095 10.5095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296 0.1798 ( 2069 PWs) bands (ev): -32.9249 -32.9249 -14.3715 -14.3715 -14.0446 -14.0446 -13.9428 -13.9428 -9.2769 -9.2769 -7.7508 -7.7508 -2.4734 -2.4734 1.0682 1.0682 1.6453 1.6453 2.0506 2.0506 4.6997 4.6997 5.1584 5.1584 6.6103 6.6103 6.8580 6.8580 6.9256 6.9256 10.5571 10.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296-1.2118 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4459 -14.4459 -14.1210 -14.1210 -13.9823 -13.9823 -8.8613 -8.8613 -7.9711 -7.9711 -2.4684 -2.4684 0.9545 0.9545 1.8003 1.8003 2.4500 2.4500 4.5008 4.5008 5.1728 5.1728 6.2348 6.2348 6.7417 6.7417 6.7581 6.7581 11.0308 11.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296-1.0130 ( 2063 PWs) bands (ev): -32.9067 -32.9067 -14.5937 -14.5937 -14.1824 -14.1824 -14.0127 -14.0127 -8.3318 -8.3318 -8.1753 -8.1753 -2.5079 -2.5079 0.8738 0.8738 1.9872 1.9872 2.6656 2.6656 4.3319 4.3319 5.0383 5.0383 5.8614 5.8614 6.6097 6.6097 6.9310 6.9310 11.3504 11.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296-0.8142 ( 2067 PWs) bands (ev): -32.8992 -32.8992 -14.7066 -14.7066 -14.2163 -14.2163 -14.0192 -14.0192 -8.4661 -8.4661 -7.7608 -7.7608 -2.5891 -2.5891 0.9137 0.9137 1.9714 1.9714 2.6583 2.6583 4.0973 4.0973 4.7265 4.7265 6.1652 6.1652 6.6153 6.6153 7.1494 7.1494 11.3502 11.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0296-0.6154 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7072 -14.7072 -14.2158 -14.2158 -14.0174 -14.0174 -8.6014 -8.6014 -7.5635 -7.5635 -2.7157 -2.7157 1.0056 1.0056 1.9823 1.9823 2.6835 2.6835 3.9011 3.9011 4.4661 4.4661 6.4938 6.4938 6.7649 6.7649 7.1791 7.1791 11.1049 11.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-0.4999 ( 2064 PWs) bands (ev): -32.9036 -32.9036 -14.6742 -14.6742 -14.1758 -14.1758 -13.9879 -13.9879 -8.7496 -8.7496 -7.5646 -7.5646 -2.7776 -2.7776 1.0379 1.0379 2.3921 2.3921 2.7636 2.7636 3.4520 3.4520 4.5501 4.5501 6.7701 6.7701 6.8338 6.8338 6.8467 6.8467 10.8155 10.8155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-0.3011 ( 2063 PWs) bands (ev): -32.9143 -32.9143 -14.4956 -14.4956 -14.1408 -14.1408 -13.9782 -13.9782 -8.9423 -8.9423 -7.7110 -7.7110 -2.6988 -2.6988 1.0042 1.0042 2.0017 2.0017 2.9025 2.9025 3.6598 3.6598 4.8316 4.8316 6.6846 6.6846 6.7818 6.7818 6.9159 6.9159 10.6939 10.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-0.1023 ( 2069 PWs) bands (ev): -32.9249 -32.9249 -14.3715 -14.3715 -14.0446 -14.0446 -13.9428 -13.9428 -9.2769 -9.2769 -7.7508 -7.7508 -2.4734 -2.4734 1.0682 1.0682 1.6453 1.6453 2.0506 2.0506 4.6997 4.6997 5.1584 5.1584 6.6103 6.6103 6.8580 6.8580 6.9256 6.9256 10.5571 10.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509 0.0965 ( 2077 PWs) bands (ev): -32.9292 -32.9292 -14.3490 -14.3490 -13.9994 -13.9994 -13.8932 -13.8932 -9.4182 -9.4182 -7.8021 -7.8021 -2.2499 -2.2499 1.1680 1.1680 1.4896 1.4896 1.4971 1.4971 5.3533 5.3533 5.3753 5.3753 6.5099 6.5099 6.8456 6.8456 6.8600 6.8600 10.5776 10.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-1.2951 ( 2071 PWs) bands (ev): -32.9248 -32.9248 -14.3739 -14.3739 -14.0471 -14.0471 -13.9425 -13.9425 -9.1409 -9.1409 -7.9681 -7.9681 -2.2567 -2.2567 1.0086 1.0086 1.5945 1.5945 1.8547 1.8547 5.3139 5.3139 5.3862 5.3862 6.2881 6.2881 6.6486 6.6486 6.6987 6.6987 10.9897 10.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-1.0963 ( 2063 PWs) bands (ev): -32.9142 -32.9142 -14.4973 -14.4973 -14.1442 -14.1442 -13.9792 -13.9792 -8.5706 -8.5706 -8.2073 -8.2073 -2.4138 -2.4138 0.9539 0.9539 1.9003 1.9003 2.3341 2.3341 4.9108 4.9108 5.2127 5.2127 5.7993 5.7993 6.5525 6.5525 6.7602 6.7602 11.4027 11.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1509-0.8975 ( 2065 PWs) bands (ev): -32.9036 -32.9036 -14.6748 -14.6748 -14.1778 -14.1778 -13.9895 -13.9895 -8.5049 -8.5049 -7.9075 -7.9075 -2.5727 -2.5727 0.9730 0.9730 2.2792 2.2792 2.3870 2.3870 4.2763 4.2763 4.8758 4.8758 6.0456 6.0456 6.5529 6.5529 6.9604 6.9604 11.3490 11.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-0.6987 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.7507 -14.7507 -14.1850 -14.1850 -13.9888 -13.9888 -8.6598 -8.6598 -7.5529 -7.5529 -2.7133 -2.7133 1.0513 1.0513 2.3350 2.3350 2.5196 2.5196 3.7828 3.7828 4.5581 4.5581 6.5191 6.5191 6.6895 6.6895 7.0579 7.0579 11.0000 11.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126 0.0833 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7030 -14.7030 -14.2163 -14.2163 -14.0191 -14.0191 -8.6239 -8.6239 -7.5662 -7.5662 -2.6884 -2.6884 1.0245 1.0245 2.0813 2.0813 2.9667 2.9667 3.3335 3.3335 4.7602 4.7602 6.4148 6.4148 6.7991 6.7991 7.0682 7.0682 11.1694 11.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126 0.2821 ( 2053 PWs) bands (ev): -32.9067 -32.9067 -14.5917 -14.5917 -14.1816 -14.1816 -14.0121 -14.0121 -8.6418 -8.6418 -7.8127 -7.8127 -2.6346 -2.6346 0.9537 0.9537 2.0344 2.0344 3.0297 3.0297 3.5652 3.5652 4.9144 4.9144 6.3113 6.3113 6.7692 6.7692 6.8977 6.8977 11.1131 11.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126 0.4809 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4459 -14.4459 -14.1210 -14.1210 -13.9823 -13.9823 -8.8613 -8.8613 -7.9711 -7.9711 -2.4684 -2.4684 0.9545 0.9545 1.8003 1.8003 2.4500 2.4500 4.5008 4.5008 5.1728 5.1728 6.2348 6.2348 6.7417 6.7417 6.7581 6.7581 11.0308 11.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126 0.6797 ( 2071 PWs) bands (ev): -32.9248 -32.9248 -14.3739 -14.3739 -14.0471 -14.0471 -13.9425 -13.9425 -9.1409 -9.1409 -7.9681 -7.9681 -2.2567 -2.2567 1.0086 1.0086 1.5945 1.5945 1.8547 1.8547 5.3139 5.3139 5.3862 5.3862 6.2881 6.2881 6.6486 6.6486 6.6987 6.6987 10.9897 10.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126-0.7119 ( 2060 PWs) bands (ev): -32.9248 -32.9248 -14.3741 -14.3741 -14.0473 -14.0473 -13.9428 -13.9428 -9.1067 -9.1067 -8.0217 -8.0217 -2.2061 -2.2061 1.0220 1.0220 1.5711 1.5711 1.8035 1.8035 5.3245 5.3245 5.6405 5.6405 6.2745 6.2745 6.4669 6.4669 6.6468 6.6468 11.1789 11.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126-0.5131 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4458 -14.4458 -14.1221 -14.1221 -13.9831 -13.9831 -8.7149 -8.7149 -8.1671 -8.1671 -2.3557 -2.3557 1.0004 1.0004 1.7476 1.7476 2.2431 2.2431 4.9765 4.9765 5.3856 5.3856 5.9914 5.9914 6.4037 6.4037 6.7408 6.7408 11.5742 11.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126-0.3143 ( 2056 PWs) bands (ev): -32.9067 -32.9067 -14.5912 -14.5912 -14.1825 -14.1825 -14.0136 -14.0136 -8.4522 -8.4522 -8.0579 -8.0579 -2.5214 -2.5214 0.9905 0.9905 1.9587 1.9587 2.6178 2.6178 4.2423 4.2423 5.0852 5.0852 6.1283 6.1283 6.3747 6.3747 6.9286 6.9286 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1126-0.1155 ( 2059 PWs) bands (ev): -32.8992 -32.8992 -14.7027 -14.7027 -14.2165 -14.2165 -14.0199 -14.0199 -8.5764 -8.5764 -7.6394 -7.6394 -2.6385 -2.6385 1.0341 1.0341 2.0292 2.0292 2.7552 2.7552 3.6567 3.6567 4.8384 4.8384 6.3637 6.3637 6.5922 6.5922 7.1067 7.1067 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321-0.0000 ( 2066 PWs) bands (ev): -32.8961 -32.8961 -14.6510 -14.6510 -14.3263 -14.3263 -14.0473 -14.0473 -8.4542 -8.4542 -7.6140 -7.6140 -2.5774 -2.5774 0.9743 0.9743 1.6121 1.6121 3.2131 3.2131 3.2207 3.2207 5.0031 5.0031 6.0672 6.0672 6.9185 6.9185 7.2302 7.2302 11.5571 11.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321 0.1988 ( 2063 PWs) bands (ev): -32.8992 -32.8992 -14.6465 -14.6465 -14.2665 -14.2665 -14.0429 -14.0429 -8.4158 -8.4158 -7.7889 -7.7889 -2.5613 -2.5613 0.8869 0.8869 1.8113 1.8113 2.9645 2.9645 3.6402 3.6402 5.0068 5.0068 6.0345 6.0345 6.7444 6.7444 7.1498 7.1498 11.3928 11.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321 0.3976 ( 2063 PWs) bands (ev): -32.9067 -32.9067 -14.5937 -14.5937 -14.1824 -14.1824 -14.0127 -14.0127 -8.3318 -8.3318 -8.1753 -8.1753 -2.5079 -2.5079 0.8738 0.8738 1.9872 1.9872 2.6656 2.6656 4.3319 4.3319 5.0383 5.0383 5.8614 5.8614 6.6097 6.6097 6.9310 6.9310 11.3504 11.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321 0.5964 ( 2063 PWs) bands (ev): -32.9142 -32.9142 -14.4973 -14.4973 -14.1442 -14.1442 -13.9792 -13.9792 -8.5706 -8.5706 -8.2073 -8.2073 -2.4138 -2.4138 0.9539 0.9539 1.9003 1.9003 2.3341 2.3341 4.9108 4.9108 5.2127 5.2127 5.7993 5.7993 6.5525 6.5525 6.7602 6.7602 11.4027 11.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321-0.7952 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4458 -14.4458 -14.1221 -14.1221 -13.9831 -13.9831 -8.7149 -8.7149 -8.1671 -8.1671 -2.3557 -2.3557 1.0004 1.0004 1.7476 1.7476 2.2431 2.2431 4.9765 4.9765 5.3856 5.3856 5.9914 5.9914 6.4037 6.4037 6.7408 6.7408 11.5743 11.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321-0.5964 ( 2063 PWs) bands (ev): -32.9142 -32.9142 -14.4973 -14.4973 -14.1442 -14.1442 -13.9792 -13.9792 -8.5706 -8.5706 -8.2073 -8.2073 -2.4138 -2.4138 0.9539 0.9539 1.9003 1.9003 2.3341 2.3341 4.9108 4.9108 5.2127 5.2127 5.7993 5.7993 6.5525 6.5525 6.7602 6.7602 11.4027 11.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321-0.3976 ( 2063 PWs) bands (ev): -32.9067 -32.9067 -14.5937 -14.5937 -14.1824 -14.1824 -14.0127 -14.0127 -8.3318 -8.3318 -8.1753 -8.1753 -2.5079 -2.5079 0.8738 0.8738 1.9872 1.9872 2.6656 2.6656 4.3319 4.3319 5.0383 5.0383 5.8614 5.8614 6.6097 6.6097 6.9310 6.9310 11.3504 11.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9321-0.1988 ( 2063 PWs) bands (ev): -32.8992 -32.8992 -14.6465 -14.6465 -14.2665 -14.2665 -14.0429 -14.0429 -8.4158 -8.4158 -7.7889 -7.7889 -2.5613 -2.5613 0.8869 0.8869 1.8113 1.8113 2.9645 2.9645 3.6402 3.6402 5.0068 5.0068 6.0345 6.0345 6.7444 6.7444 7.1498 7.1498 11.3928 11.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516-0.0833 ( 2074 PWs) bands (ev): -32.8961 -32.8961 -14.6587 -14.6587 -14.3239 -14.3239 -14.0453 -14.0453 -8.3497 -8.3497 -7.7082 -7.7082 -2.5609 -2.5609 0.7692 0.7692 1.6593 1.6593 3.1900 3.1900 3.3189 3.3189 5.0561 5.0561 5.9373 5.9373 6.9657 6.9657 7.3119 7.3119 11.3361 11.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516 0.1155 ( 2069 PWs) bands (ev): -32.8961 -32.8961 -14.6555 -14.6555 -14.3249 -14.3249 -14.0461 -14.0461 -8.3963 -8.3963 -7.6657 -7.6657 -2.5711 -2.5711 0.9377 0.9377 1.5516 1.5516 2.8717 2.8717 3.6870 3.6870 4.9353 4.9353 6.0848 6.0848 6.8508 6.8508 7.3043 7.3043 11.3723 11.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516 0.3143 ( 2067 PWs) bands (ev): -32.8992 -32.8992 -14.7066 -14.7066 -14.2163 -14.2163 -14.0192 -14.0192 -8.4661 -8.4661 -7.7608 -7.7608 -2.5891 -2.5891 0.9137 0.9137 1.9714 1.9714 2.6583 2.6583 4.0973 4.0973 4.7265 4.7265 6.1652 6.1652 6.6153 6.6153 7.1494 7.1494 11.3502 11.3502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516 0.5131 ( 2065 PWs) bands (ev): -32.9036 -32.9036 -14.6748 -14.6748 -14.1778 -14.1778 -13.9895 -13.9895 -8.5049 -8.5049 -7.9075 -7.9075 -2.5727 -2.5727 0.9730 0.9730 2.2792 2.2792 2.3870 2.3870 4.2763 4.2763 4.8758 4.8758 6.0456 6.0456 6.5529 6.5529 6.9604 6.9604 11.3490 11.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516-0.8785 ( 2056 PWs) bands (ev): -32.9067 -32.9067 -14.5912 -14.5912 -14.1825 -14.1825 -14.0136 -14.0136 -8.4522 -8.4522 -8.0579 -8.0579 -2.5214 -2.5214 0.9905 0.9905 1.9587 1.9587 2.6178 2.6178 4.2423 4.2423 5.0852 5.0852 6.1283 6.1283 6.3747 6.3747 6.9286 6.9286 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516-0.6797 ( 2063 PWs) bands (ev): -32.9067 -32.9067 -14.5937 -14.5937 -14.1824 -14.1824 -14.0127 -14.0127 -8.3318 -8.3318 -8.1753 -8.1753 -2.5079 -2.5079 0.8738 0.8738 1.9872 1.9872 2.6656 2.6656 4.3319 4.3319 5.0383 5.0383 5.8614 5.8614 6.6097 6.6097 6.9310 6.9310 11.3504 11.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516-0.4809 ( 2064 PWs) bands (ev): -32.9036 -32.9036 -14.6802 -14.6802 -14.1773 -14.1773 -13.9881 -13.9881 -8.3094 -8.3094 -8.0950 -8.0950 -2.5403 -2.5403 0.6879 0.6879 2.3856 2.3856 2.5168 2.5168 4.4682 4.4682 4.6677 4.6677 5.7340 5.7340 6.8539 6.8539 6.9782 6.9782 11.2241 11.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7516-0.2821 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7122 -14.7122 -14.2158 -14.2158 -14.0174 -14.0174 -8.3298 -8.3298 -7.8881 -7.8881 -2.5596 -2.5596 0.6112 0.6112 2.1152 2.1152 2.9354 2.9354 3.7667 3.7667 4.9052 4.9052 5.8279 5.8279 6.8857 6.8857 7.2047 7.2047 11.2203 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711-0.1666 ( 2072 PWs) bands (ev): -32.8993 -32.8993 -14.7166 -14.7166 -14.2151 -14.2151 -14.0149 -14.0149 -8.3942 -8.3942 -7.7735 -7.7735 -2.6341 -2.6341 0.5127 0.5127 2.2193 2.2193 3.1769 3.1769 3.3692 3.3692 4.7924 4.7924 5.8831 5.8831 7.0401 7.0401 7.3566 7.3566 11.1342 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711 0.0322 ( 2077 PWs) bands (ev): -32.8993 -32.8993 -14.6539 -14.6539 -14.2652 -14.2652 -14.0385 -14.0385 -8.4752 -8.4752 -7.6577 -7.6577 -2.6741 -2.6741 0.8140 0.8140 1.8523 1.8523 2.8708 2.8708 3.6931 3.6931 4.7180 4.7180 6.1541 6.1541 6.9544 6.9544 7.3205 7.3205 11.2660 11.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711 0.2310 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7072 -14.7072 -14.2158 -14.2158 -14.0174 -14.0174 -8.6014 -8.6014 -7.5635 -7.5635 -2.7157 -2.7157 1.0056 1.0056 1.9823 1.9823 2.6835 2.6835 3.9011 3.9011 4.4661 4.4661 6.4938 6.4938 6.7649 6.7649 7.1791 7.1791 11.1049 11.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711 0.4298 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.7507 -14.7507 -14.1850 -14.1850 -13.9888 -13.9888 -8.6598 -8.6598 -7.5529 -7.5529 -2.7133 -2.7133 1.0513 1.0513 2.3350 2.3350 2.5196 2.5196 3.7828 3.7828 4.5581 4.5581 6.5191 6.5191 6.6895 6.6895 7.0579 7.0579 11.0000 11.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711-0.9618 ( 2059 PWs) bands (ev): -32.8992 -32.8992 -14.7027 -14.7027 -14.2165 -14.2165 -14.0199 -14.0199 -8.5764 -8.5764 -7.6394 -7.6394 -2.6385 -2.6385 1.0341 1.0341 2.0292 2.0292 2.7552 2.7552 3.6567 3.6567 4.8384 4.8384 6.3637 6.3637 6.5922 6.5922 7.1067 7.1067 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711-0.7630 ( 2063 PWs) bands (ev): -32.8992 -32.8992 -14.6465 -14.6465 -14.2665 -14.2665 -14.0429 -14.0429 -8.4158 -8.4158 -7.7889 -7.7889 -2.5613 -2.5613 0.8869 0.8869 1.8113 1.8113 2.9645 2.9645 3.6402 3.6402 5.0068 5.0068 6.0345 6.0345 6.7444 6.7444 7.1498 7.1498 11.3928 11.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711-0.5642 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7122 -14.7122 -14.2158 -14.2158 -14.0174 -14.0174 -8.3298 -8.3298 -7.8881 -7.8881 -2.5596 -2.5596 0.6112 0.6112 2.1152 2.1152 2.9354 2.9354 3.7667 3.7667 4.9052 4.9052 5.8279 5.8279 6.8857 6.8857 7.2047 7.2047 11.2203 11.2203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5711-0.3654 ( 2055 PWs) bands (ev): -32.8993 -32.8993 -14.7625 -14.7625 -14.1844 -14.1844 -13.9864 -13.9864 -8.3592 -8.3592 -7.8570 -7.8570 -2.5979 -2.5979 0.4340 0.4340 2.5000 2.5000 2.9147 2.9147 3.7052 3.7052 4.6854 4.6854 5.7557 5.7557 7.1440 7.1440 7.1947 7.1947 11.0500 11.0500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5208 0.3332 ( 2076 PWs) bands (ev): -32.8993 -32.8993 -14.7651 -14.7651 -14.1843 -14.1843 -13.9860 -13.9860 -8.2220 -8.2220 -7.9950 -7.9950 -2.5656 -2.5656 0.2773 0.2773 2.6918 2.6918 3.1655 3.1655 3.3797 3.3797 4.6459 4.6459 5.6775 5.6775 7.2167 7.2167 7.2349 7.2349 11.0807 11.0807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6591 0.6591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5208 0.5320 ( 2070 PWs) bands (ev): -32.8993 -32.8993 -14.7164 -14.7164 -14.2153 -14.2153 -14.0156 -14.0156 -8.2883 -8.2883 -7.9053 -7.9053 -2.5739 -2.5739 0.4288 0.4288 2.3171 2.3171 3.1116 3.1116 3.5080 3.5080 4.7300 4.7300 5.8490 5.8490 7.0246 7.0246 7.3026 7.3026 11.1768 11.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5208 0.7308 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.6502 -14.6502 -14.2659 -14.2659 -14.0406 -14.0406 -8.4478 -8.4478 -7.7215 -7.7215 -2.6136 -2.6136 0.7828 0.7828 1.9188 1.9188 3.0333 3.0333 3.5320 3.5320 4.7822 4.7822 6.1442 6.1442 6.9368 6.9368 7.1743 7.1743 11.3534 11.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5208 0.9296 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7030 -14.7030 -14.2163 -14.2163 -14.0191 -14.0191 -8.6239 -8.6239 -7.5662 -7.5662 -2.6884 -2.6884 1.0245 1.0245 2.0813 2.0813 2.9667 2.9667 3.3335 3.3335 4.7602 4.7602 6.4148 6.4148 6.7991 6.7991 7.0682 7.0682 11.1694 11.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5208-0.4619 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7482 -14.7482 -14.1851 -14.1851 -13.9892 -13.9892 -8.7034 -8.7034 -7.5087 -7.5087 -2.7305 -2.7305 1.0762 1.0762 2.4689 2.4689 2.7996 2.7996 3.1803 3.1803 4.7408 4.7408 6.5569 6.5569 6.6654 6.6654 7.0595 7.0595 10.9472 10.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013 0.2499 ( 2070 PWs) bands (ev): -32.8993 -32.8993 -14.7164 -14.7164 -14.2153 -14.2153 -14.0156 -14.0156 -8.2883 -8.2883 -7.9053 -7.9053 -2.5739 -2.5739 0.4288 0.4288 2.3171 2.3171 3.1116 3.1116 3.5080 3.5080 4.7300 4.7300 5.8490 5.8490 7.0246 7.0246 7.3026 7.3026 11.1768 11.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013 0.4487 ( 2072 PWs) bands (ev): -32.9037 -32.9037 -14.6854 -14.6854 -14.1762 -14.1762 -13.9861 -13.9861 -8.3753 -8.3753 -7.9815 -7.9815 -2.5925 -2.5925 0.4566 0.4566 2.5926 2.5926 2.7994 2.7994 3.9835 3.9835 4.4705 4.4705 5.8500 5.8500 7.0367 7.0367 7.1580 7.1580 11.1336 11.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013 0.6475 ( 2065 PWs) bands (ev): -32.9068 -32.9068 -14.5978 -14.5978 -14.1814 -14.1814 -14.0101 -14.0101 -8.5270 -8.5270 -7.9202 -7.9202 -2.6040 -2.6040 0.7016 0.7016 2.1331 2.1331 3.0069 3.0069 3.8494 3.8494 4.7159 4.7159 6.0555 6.0555 6.8912 6.8912 7.0529 7.0529 11.1799 11.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013 0.8463 ( 2053 PWs) bands (ev): -32.9067 -32.9067 -14.5917 -14.5917 -14.1816 -14.1816 -14.0121 -14.0121 -8.6418 -8.6418 -7.8127 -7.8127 -2.6346 -2.6346 0.9537 0.9537 2.0344 2.0344 3.0297 3.0297 3.5652 3.5652 4.9144 4.9144 6.3113 6.3113 6.7692 6.7692 6.8977 6.8977 11.1131 11.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013-0.5453 ( 2059 PWs) bands (ev): -32.9036 -32.9036 -14.6723 -14.6723 -14.1771 -14.1771 -13.9894 -13.9894 -8.6653 -8.6653 -7.7109 -7.7109 -2.6655 -2.6655 1.0442 1.0442 2.2825 2.2825 2.7595 2.7595 3.5338 3.5338 4.9202 4.9202 6.4857 6.4857 6.5331 6.5331 6.9327 6.9327 11.0296 11.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013-0.3465 ( 2059 PWs) bands (ev): -32.8992 -32.8992 -14.7027 -14.7027 -14.2165 -14.2165 -14.0199 -14.0199 -8.5764 -8.5764 -7.6394 -7.6394 -2.6385 -2.6385 1.0341 1.0341 2.0292 2.0292 2.7552 2.7552 3.6567 3.6567 4.8384 4.8384 6.3637 6.3637 6.5922 6.5922 7.1067 7.1067 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013-0.1477 ( 2068 PWs) bands (ev): -32.8961 -32.8961 -14.6523 -14.6523 -14.3259 -14.3259 -14.0470 -14.0470 -8.4380 -8.4380 -7.6283 -7.6283 -2.5765 -2.5765 0.9770 0.9770 1.6146 1.6146 2.7825 2.7825 3.7669 3.7669 4.8028 4.8028 6.2054 6.2054 6.8166 6.8166 7.2704 7.2704 11.4605 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7013 0.0511 ( 2072 PWs) bands (ev): -32.8961 -32.8961 -14.6599 -14.6599 -14.3235 -14.3235 -14.0449 -14.0449 -8.3284 -8.3284 -7.7278 -7.7278 -2.5551 -2.5551 0.6749 0.6749 1.7918 1.7918 2.9300 2.9300 3.6206 3.6206 4.8452 4.8452 6.0374 6.0374 6.9887 6.9887 7.3154 7.3154 11.3233 11.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818 0.1666 ( 2065 PWs) bands (ev): -32.8992 -32.8992 -14.6502 -14.6502 -14.2659 -14.2659 -14.0406 -14.0406 -8.4478 -8.4478 -7.7215 -7.7215 -2.6136 -2.6136 0.7828 0.7828 1.9188 1.9188 3.0333 3.0333 3.5320 3.5320 4.7822 4.7822 6.1442 6.1442 6.9368 6.9368 7.1743 7.1743 11.3534 11.3535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818 0.3654 ( 2065 PWs) bands (ev): -32.9068 -32.9068 -14.5978 -14.5978 -14.1814 -14.1814 -14.0101 -14.0101 -8.5270 -8.5270 -7.9202 -7.9202 -2.6040 -2.6040 0.7016 0.7016 2.1331 2.1331 3.0069 3.0069 3.8494 3.8494 4.7159 4.7159 6.0555 6.0555 6.8912 6.8912 7.0529 7.0529 11.1799 11.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818 0.5642 ( 2053 PWs) bands (ev): -32.9142 -32.9142 -14.4999 -14.4999 -14.1427 -14.1427 -13.9773 -13.9773 -8.7483 -8.7483 -7.9651 -7.9651 -2.5346 -2.5346 0.7988 0.7988 2.0066 2.0066 2.6288 2.6288 4.5475 4.5475 4.7003 4.7003 6.1258 6.1258 6.7514 6.7514 6.9824 6.9824 11.0549 11.0549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818 0.7630 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4459 -14.4459 -14.1210 -14.1210 -13.9823 -13.9823 -8.8613 -8.8613 -7.9711 -7.9711 -2.4684 -2.4684 0.9545 0.9545 1.8003 1.8003 2.4500 2.4500 4.5008 4.5008 5.1728 5.1728 6.2348 6.2348 6.7417 6.7417 6.7581 6.7581 11.0308 11.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818-0.6286 ( 2063 PWs) bands (ev): -32.9142 -32.9142 -14.4955 -14.4955 -14.1434 -14.1434 -13.9795 -13.9795 -8.7268 -8.7268 -8.0280 -8.0280 -2.4809 -2.4809 1.0174 1.0174 1.8992 1.8992 2.4494 2.4494 4.3771 4.3771 5.2978 5.2978 6.2112 6.2112 6.4916 6.4916 6.7772 6.7772 11.1543 11.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818-0.4298 ( 2056 PWs) bands (ev): -32.9067 -32.9067 -14.5912 -14.5912 -14.1825 -14.1825 -14.0136 -14.0136 -8.4522 -8.4522 -8.0579 -8.0579 -2.5214 -2.5214 0.9905 0.9905 1.9587 1.9587 2.6178 2.6178 4.2423 4.2423 5.0852 5.0852 6.1283 6.1283 6.3747 6.3747 6.9286 6.9286 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818-0.2310 ( 2060 PWs) bands (ev): -32.8992 -32.8992 -14.6449 -14.6449 -14.2668 -14.2668 -14.0438 -14.0438 -8.4006 -8.4006 -7.8183 -7.8183 -2.5420 -2.5420 0.9748 0.9748 1.7698 1.7698 2.7038 2.7038 4.0413 4.0413 4.8574 4.8574 6.2456 6.2456 6.4477 6.4477 7.1744 7.1744 11.3679 11.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8818-0.0322 ( 2068 PWs) bands (ev): -32.8961 -32.8961 -14.6523 -14.6523 -14.3259 -14.3259 -14.0470 -14.0470 -8.4380 -8.4380 -7.6283 -7.6283 -2.5765 -2.5765 0.9770 0.9770 1.6146 1.6146 2.7825 2.7825 3.7669 3.7669 4.8028 4.8028 6.2054 6.2054 6.8166 6.8166 7.2704 7.2704 11.4605 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623 0.0833 ( 2064 PWs) bands (ev): -32.8992 -32.8992 -14.7030 -14.7030 -14.2163 -14.2163 -14.0191 -14.0191 -8.6239 -8.6239 -7.5662 -7.5662 -2.6884 -2.6884 1.0245 1.0245 2.0813 2.0813 2.9667 2.9667 3.3335 3.3335 4.7602 4.7602 6.4148 6.4148 6.7991 6.7991 7.0682 7.0682 11.1694 11.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623 0.2821 ( 2053 PWs) bands (ev): -32.9067 -32.9067 -14.5917 -14.5917 -14.1816 -14.1816 -14.0121 -14.0121 -8.6418 -8.6418 -7.8127 -7.8127 -2.6346 -2.6346 0.9537 0.9537 2.0344 2.0344 3.0297 3.0297 3.5652 3.5652 4.9144 4.9144 6.3113 6.3113 6.7692 6.7692 6.8977 6.8977 11.1131 11.1131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623 0.4809 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4459 -14.4459 -14.1210 -14.1210 -13.9823 -13.9823 -8.8613 -8.8613 -7.9711 -7.9711 -2.4684 -2.4684 0.9545 0.9545 1.8003 1.8003 2.4500 2.4500 4.5008 4.5008 5.1728 5.1728 6.2348 6.2348 6.7417 6.7417 6.7581 6.7581 11.0308 11.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623 0.6797 ( 2071 PWs) bands (ev): -32.9248 -32.9248 -14.3739 -14.3739 -14.0471 -14.0471 -13.9425 -13.9425 -9.1409 -9.1409 -7.9681 -7.9681 -2.2567 -2.2567 1.0086 1.0086 1.5945 1.5945 1.8547 1.8547 5.3139 5.3139 5.3862 5.3862 6.2881 6.2881 6.6486 6.6486 6.6987 6.6987 10.9897 10.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623-0.7119 ( 2060 PWs) bands (ev): -32.9248 -32.9248 -14.3741 -14.3741 -14.0473 -14.0473 -13.9428 -13.9428 -9.1067 -9.1067 -8.0217 -8.0217 -2.2061 -2.2061 1.0220 1.0220 1.5711 1.5711 1.8035 1.8035 5.3245 5.3245 5.6405 5.6405 6.2745 6.2745 6.4669 6.4669 6.6468 6.6468 11.1789 11.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623-0.5131 ( 2062 PWs) bands (ev): -32.9173 -32.9173 -14.4458 -14.4458 -14.1221 -14.1221 -13.9831 -13.9831 -8.7149 -8.7149 -8.1671 -8.1671 -2.3557 -2.3557 1.0004 1.0004 1.7476 1.7476 2.2431 2.2431 4.9765 4.9765 5.3856 5.3856 5.9914 5.9914 6.4037 6.4037 6.7408 6.7408 11.5746 11.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623-0.3143 ( 2056 PWs) bands (ev): -32.9067 -32.9067 -14.5912 -14.5912 -14.1825 -14.1825 -14.0136 -14.0136 -8.4522 -8.4522 -8.0579 -8.0579 -2.5214 -2.5214 0.9905 0.9905 1.9587 1.9587 2.6178 2.6178 4.2423 4.2423 5.0852 5.0852 6.1283 6.1283 6.3747 6.3747 6.9286 6.9286 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0623-0.1155 ( 2059 PWs) bands (ev): -32.8992 -32.8992 -14.7027 -14.7027 -14.2165 -14.2165 -14.0199 -14.0199 -8.5764 -8.5764 -7.6394 -7.6394 -2.6385 -2.6385 1.0341 1.0341 2.0292 2.0292 2.7552 2.7552 3.6567 3.6567 4.8384 4.8384 6.3637 6.3637 6.5922 6.5922 7.1067 7.1067 11.2677 11.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2012 0.6665 ( 2066 PWs) bands (ev): -32.8992 -32.8992 -14.7482 -14.7482 -14.1851 -14.1851 -13.9892 -13.9892 -8.7034 -8.7034 -7.5087 -7.5087 -2.7305 -2.7305 1.0762 1.0762 2.4689 2.4689 2.7996 2.7996 3.1803 3.1803 4.7408 4.7408 6.5569 6.5569 6.6654 6.6654 7.0595 7.0595 10.9472 10.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2012 0.8653 ( 2059 PWs) bands (ev): -32.9036 -32.9036 -14.6723 -14.6723 -14.1771 -14.1771 -13.9894 -13.9894 -8.6653 -8.6653 -7.7109 -7.7109 -2.6655 -2.6655 1.0442 1.0442 2.2825 2.2825 2.7595 2.7595 3.5338 3.5338 4.9202 4.9202 6.4857 6.4857 6.5331 6.5331 6.9327 6.9327 11.0296 11.0296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2012 1.0641 ( 2063 PWs) bands (ev): -32.9142 -32.9142 -14.4955 -14.4955 -14.1434 -14.1434 -13.9795 -13.9795 -8.7268 -8.7268 -8.0280 -8.0280 -2.4809 -2.4809 1.0174 1.0174 1.8992 1.8992 2.4494 2.4494 4.3771 4.3771 5.2978 5.2978 6.2112 6.2112 6.4916 6.4916 6.7772 6.7772 11.1543 11.1543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2012 1.2629 ( 2060 PWs) bands (ev): -32.9248 -32.9248 -14.3741 -14.3741 -14.0473 -14.0473 -13.9428 -13.9428 -9.1067 -9.1067 -8.0217 -8.0217 -2.2061 -2.2061 1.0220 1.0220 1.5711 1.5711 1.8035 1.8035 5.3245 5.3245 5.6405 5.6405 6.2745 6.2745 6.4669 6.4669 6.6468 6.6468 11.1789 11.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2012-0.1287 ( 2076 PWs) bands (ev): -32.9292 -32.9292 -14.3515 -14.3515 -14.0012 -14.0012 -13.8931 -13.8931 -9.3137 -9.3137 -7.9740 -7.9740 -2.0398 -2.0398 1.0197 1.0197 1.4419 1.4419 1.4494 1.4494 5.7646 5.7646 5.7940 5.7940 6.4553 6.4553 6.4622 6.4622 6.5160 6.5160 11.2169 11.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6865 ev ! total energy = -127.95192166 Ry Harris-Foulkes estimate = -127.95192166 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.68756820 Ry hartree contribution = 34.88937164 Ry xc contribution = -27.55345510 Ry ewald contribution = -84.60025492 Ry smearing contrib. (-TS) = -0.00001508 Ry convergence has been achieved in 14 iterations Writing output data file CaCN2.save init_run : 5.42s CPU 5.92s WALL ( 1 calls) electrons : 225.15s CPU 238.06s WALL ( 1 calls) Called by init_run: wfcinit : 5.14s CPU 5.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 192.90s CPU 205.09s WALL ( 14 calls) sum_band : 31.71s CPU 32.13s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.42s CPU 0.43s WALL ( 15 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.45s WALL ( 7540 calls) cegterg : 189.24s CPU 192.26s WALL ( 3640 calls) Called by sum_band: sum_band:bec : 4.44s CPU 4.50s WALL ( 3640 calls) addusdens : 0.29s CPU 0.30s WALL ( 14 calls) Called by *egterg: h_psi : 136.46s CPU 138.60s WALL ( 15780 calls) s_psi : 2.78s CPU 2.61s WALL ( 15780 calls) g_psi : 0.13s CPU 0.14s WALL ( 11880 calls) cdiaghg : 45.32s CPU 46.55s WALL ( 15520 calls) cegterg:over : 3.01s CPU 3.09s WALL ( 11880 calls) cegterg:upda : 2.46s CPU 2.30s WALL ( 11880 calls) cegterg:last : 0.97s CPU 1.00s WALL ( 3708 calls) cdiaghg:chol : 2.40s CPU 2.43s WALL ( 15520 calls) cdiaghg:inve : 0.79s CPU 0.84s WALL ( 15520 calls) cdiaghg:para : 2.88s CPU 2.91s WALL ( 31040 calls) Called by h_psi: h_psi:vloc : 129.16s CPU 131.47s WALL ( 15780 calls) h_psi:vnl : 7.17s CPU 7.04s WALL ( 15780 calls) add_vuspsi : 3.41s CPU 3.38s WALL ( 15780 calls) General routines calbec : 4.96s CPU 4.80s WALL ( 19420 calls) fft : 0.15s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 143.44s CPU 146.03s WALL ( 1503904 calls) interpolate : 0.04s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 44.28s CPU 45.60s WALL ( 1504469 calls) PWSCF : 3m57.14s CPU 4m31.00s WALL This run was terminated on: 16:55:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=