Program PWSCF v.5.1.1 starts on 29May2015 at 8:46:46 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 13 4 819 238 45 Max 31 14 5 822 262 48 Sum 1447 653 211 39389 11993 2203 bravais-lattice index = 14 lattice parameter (alat) = 6.6666 a.u. unit-cell volume = 274.8461 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.666581 celldm(2)= 1.000000 celldm(3)= 0.997505 celldm(4)= 0.200500 celldm(5)= 0.200500 celldm(6)= -0.197257 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.197257 0.980352 0.000000 ) a(3) = ( 0.200000 0.244251 0.946233 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.201211 -0.263303 ) b(2) = ( 0.000000 1.020042 -0.263303 ) b(3) = ( 0.000000 0.000000 1.056822 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 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: E 1 i 2 -E -1 -i -2 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 0.1321028), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2642055), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3963083), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5284110), wk = 0.0019531 k( 6) = ( 0.0000000 0.1275053 -0.0329129), wk = 0.0039062 k( 7) = ( 0.0000000 0.1275053 0.0991899), wk = 0.0039062 k( 8) = ( 0.0000000 0.1275053 0.2312926), wk = 0.0039062 k( 9) = ( 0.0000000 0.1275053 0.3633954), wk = 0.0039062 k( 10) = ( 0.0000000 0.1275053 -0.5613239), wk = 0.0039062 k( 11) = ( 0.0000000 0.1275053 -0.4292211), wk = 0.0039062 k( 12) = ( 0.0000000 0.1275053 -0.2971184), wk = 0.0039062 k( 13) = ( 0.0000000 0.1275053 -0.1650156), wk = 0.0039062 k( 14) = ( 0.0000000 0.2550105 -0.0658257), wk = 0.0039062 k( 15) = ( 0.0000000 0.2550105 0.0662770), wk = 0.0039062 k( 16) = ( 0.0000000 0.2550105 0.1983798), wk = 0.0039062 k( 17) = ( 0.0000000 0.2550105 0.3304825), wk = 0.0039062 k( 18) = ( 0.0000000 0.2550105 -0.5942368), wk = 0.0039062 k( 19) = ( 0.0000000 0.2550105 -0.4621340), wk = 0.0039062 k( 20) = ( 0.0000000 0.2550105 -0.3300313), wk = 0.0039062 k( 21) = ( 0.0000000 0.2550105 -0.1979285), wk = 0.0039062 k( 22) = ( 0.0000000 0.3825158 -0.0987386), wk = 0.0039062 k( 23) = ( 0.0000000 0.3825158 0.0333642), wk = 0.0039062 k( 24) = ( 0.0000000 0.3825158 0.1654669), wk = 0.0039062 k( 25) = ( 0.0000000 0.3825158 0.2975697), wk = 0.0039062 k( 26) = ( 0.0000000 0.3825158 -0.6271496), wk = 0.0039062 k( 27) = ( 0.0000000 0.3825158 -0.4950469), wk = 0.0039062 k( 28) = ( 0.0000000 0.3825158 -0.3629441), wk = 0.0039062 k( 29) = ( 0.0000000 0.3825158 -0.2308414), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5100210 0.1316515), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5100210 0.2637542), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5100210 0.3958570), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5100210 0.5279597), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5100210 -0.3967596), wk = 0.0019531 k( 35) = ( 0.1250000 0.0251513 -0.0329129), wk = 0.0039062 k( 36) = ( 0.1250000 0.0251513 0.0991899), wk = 0.0039062 k( 37) = ( 0.1250000 0.0251513 0.2312926), wk = 0.0039062 k( 38) = ( 0.1250000 0.0251513 0.3633954), wk = 0.0039062 k( 39) = ( 0.1250000 0.0251513 -0.5613239), wk = 0.0039062 k( 40) = ( 0.1250000 0.0251513 -0.4292211), wk = 0.0039062 k( 41) = ( 0.1250000 0.0251513 -0.2971184), wk = 0.0039062 k( 42) = ( 0.1250000 0.0251513 -0.1650156), wk = 0.0039062 k( 43) = ( 0.1250000 0.1526566 -0.0658257), wk = 0.0039062 k( 44) = ( 0.1250000 0.1526566 0.0662770), wk = 0.0039062 k( 45) = ( 0.1250000 0.1526566 0.1983798), wk = 0.0039062 k( 46) = ( 0.1250000 0.1526566 0.3304825), wk = 0.0039062 k( 47) = ( 0.1250000 0.1526566 -0.5942368), wk = 0.0039062 k( 48) = ( 0.1250000 0.1526566 -0.4621340), wk = 0.0039062 k( 49) = ( 0.1250000 0.1526566 -0.3300313), wk = 0.0039062 k( 50) = ( 0.1250000 0.1526566 -0.1979285), wk = 0.0039062 k( 51) = ( 0.1250000 0.2801619 -0.0987386), wk = 0.0039062 k( 52) = ( 0.1250000 0.2801619 0.0333642), wk = 0.0039062 k( 53) = ( 0.1250000 0.2801619 0.1654669), wk = 0.0039062 k( 54) = ( 0.1250000 0.2801619 0.2975697), wk = 0.0039062 k( 55) = ( 0.1250000 0.2801619 -0.6271496), wk = 0.0039062 k( 56) = ( 0.1250000 0.2801619 -0.4950469), wk = 0.0039062 k( 57) = ( 0.1250000 0.2801619 -0.3629441), wk = 0.0039062 k( 58) = ( 0.1250000 0.2801619 -0.2308414), wk = 0.0039062 k( 59) = ( 0.1250000 0.4076671 -0.1316515), wk = 0.0039062 k( 60) = ( 0.1250000 0.4076671 0.0004513), wk = 0.0039062 k( 61) = ( 0.1250000 0.4076671 0.1325540), wk = 0.0039062 k( 62) = ( 0.1250000 0.4076671 0.2646568), wk = 0.0039062 k( 63) = ( 0.1250000 0.4076671 -0.6600625), wk = 0.0039062 k( 64) = ( 0.1250000 0.4076671 -0.5279597), wk = 0.0039062 k( 65) = ( 0.1250000 0.4076671 -0.3958570), wk = 0.0039062 k( 66) = ( 0.1250000 0.4076671 -0.2637542), wk = 0.0039062 k( 67) = ( 0.1250000 -0.4848697 0.0987386), wk = 0.0039062 k( 68) = ( 0.1250000 -0.4848697 0.2308414), wk = 0.0039062 k( 69) = ( 0.1250000 -0.4848697 0.3629441), wk = 0.0039062 k( 70) = ( 0.1250000 -0.4848697 0.4950469), wk = 0.0039062 k( 71) = ( 0.1250000 -0.4848697 -0.4296724), wk = 0.0039062 k( 72) = ( 0.1250000 -0.4848697 -0.2975697), wk = 0.0039062 k( 73) = ( 0.1250000 -0.4848697 -0.1654669), wk = 0.0039062 k( 74) = ( 0.1250000 -0.4848697 -0.0333642), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3573644 0.0658257), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3573644 0.1979285), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3573644 0.3300313), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3573644 0.4621340), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3573644 -0.4625853), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3573644 -0.3304825), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3573644 -0.1983798), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3573644 -0.0662770), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2298592 0.0329129), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2298592 0.1650156), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2298592 0.2971184), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2298592 0.4292211), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2298592 -0.4954982), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2298592 -0.3633954), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2298592 -0.2312926), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2298592 -0.0991899), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1023539 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1023539 0.1321028), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1023539 0.2642055), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1023539 0.3963083), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1023539 -0.5284110), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1023539 -0.3963083), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1023539 -0.2642055), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1023539 -0.1321028), wk = 0.0039062 k( 99) = ( 0.2500000 0.0503027 -0.0658257), wk = 0.0039062 k( 100) = ( 0.2500000 0.0503027 0.0662770), wk = 0.0039062 k( 101) = ( 0.2500000 0.0503027 0.1983798), wk = 0.0039062 k( 102) = ( 0.2500000 0.0503027 0.3304825), wk = 0.0039062 k( 103) = ( 0.2500000 0.0503027 -0.5942368), wk = 0.0039062 k( 104) = ( 0.2500000 0.0503027 -0.4621340), wk = 0.0039062 k( 105) = ( 0.2500000 0.0503027 -0.3300313), wk = 0.0039062 k( 106) = ( 0.2500000 0.0503027 -0.1979285), wk = 0.0039062 k( 107) = ( 0.2500000 0.1778079 -0.0987386), wk = 0.0039062 k( 108) = ( 0.2500000 0.1778079 0.0333642), wk = 0.0039062 k( 109) = ( 0.2500000 0.1778079 0.1654669), wk = 0.0039062 k( 110) = ( 0.2500000 0.1778079 0.2975697), wk = 0.0039062 k( 111) = ( 0.2500000 0.1778079 -0.6271496), wk = 0.0039062 k( 112) = ( 0.2500000 0.1778079 -0.4950469), wk = 0.0039062 k( 113) = ( 0.2500000 0.1778079 -0.3629441), wk = 0.0039062 k( 114) = ( 0.2500000 0.1778079 -0.2308414), wk = 0.0039062 k( 115) = ( 0.2500000 0.3053132 -0.1316515), wk = 0.0039062 k( 116) = ( 0.2500000 0.3053132 0.0004513), wk = 0.0039062 k( 117) = ( 0.2500000 0.3053132 0.1325540), wk = 0.0039062 k( 118) = ( 0.2500000 0.3053132 0.2646568), wk = 0.0039062 k( 119) = ( 0.2500000 0.3053132 -0.6600625), wk = 0.0039062 k( 120) = ( 0.2500000 0.3053132 -0.5279597), wk = 0.0039062 k( 121) = ( 0.2500000 0.3053132 -0.3958570), wk = 0.0039062 k( 122) = ( 0.2500000 0.3053132 -0.2637542), wk = 0.0039062 k( 123) = ( 0.2500000 0.4328185 -0.1645643), wk = 0.0039062 k( 124) = ( 0.2500000 0.4328185 -0.0324616), wk = 0.0039062 k( 125) = ( 0.2500000 0.4328185 0.0996412), wk = 0.0039062 k( 126) = ( 0.2500000 0.4328185 0.2317439), wk = 0.0039062 k( 127) = ( 0.2500000 0.4328185 -0.6929754), wk = 0.0039062 k( 128) = ( 0.2500000 0.4328185 -0.5608726), wk = 0.0039062 k( 129) = ( 0.2500000 0.4328185 -0.4287699), wk = 0.0039062 k( 130) = ( 0.2500000 0.4328185 -0.2966671), wk = 0.0039062 k( 131) = ( 0.2500000 -0.4597183 0.0658257), wk = 0.0039062 k( 132) = ( 0.2500000 -0.4597183 0.1979285), wk = 0.0039062 k( 133) = ( 0.2500000 -0.4597183 0.3300313), wk = 0.0039062 k( 134) = ( 0.2500000 -0.4597183 0.4621340), wk = 0.0039062 k( 135) = ( 0.2500000 -0.4597183 -0.4625853), wk = 0.0039062 k( 136) = ( 0.2500000 -0.4597183 -0.3304825), wk = 0.0039062 k( 137) = ( 0.2500000 -0.4597183 -0.1983798), wk = 0.0039062 k( 138) = ( 0.2500000 -0.4597183 -0.0662770), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3322131 0.0329129), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3322131 0.1650156), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3322131 0.2971184), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3322131 0.4292211), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3322131 -0.4954982), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3322131 -0.3633954), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3322131 -0.2312926), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3322131 -0.0991899), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2047078 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2047078 0.1321028), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2047078 0.2642055), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2047078 0.3963083), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2047078 -0.5284110), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2047078 -0.3963083), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2047078 -0.2642055), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2047078 -0.1321028), wk = 0.0039062 k( 155) = ( 0.2500000 -0.0772026 -0.0329129), wk = 0.0039062 k( 156) = ( 0.2500000 -0.0772026 0.0991899), wk = 0.0039062 k( 157) = ( 0.2500000 -0.0772026 0.2312926), wk = 0.0039062 k( 158) = ( 0.2500000 -0.0772026 0.3633954), wk = 0.0039062 k( 159) = ( 0.2500000 -0.0772026 -0.5613239), wk = 0.0039062 k( 160) = ( 0.2500000 -0.0772026 -0.4292211), wk = 0.0039062 k( 161) = ( 0.2500000 -0.0772026 -0.2971184), wk = 0.0039062 k( 162) = ( 0.2500000 -0.0772026 -0.1650156), wk = 0.0039062 k( 163) = ( 0.3750000 0.0754540 -0.0987386), wk = 0.0039062 k( 164) = ( 0.3750000 0.0754540 0.0333642), wk = 0.0039062 k( 165) = ( 0.3750000 0.0754540 0.1654669), wk = 0.0039062 k( 166) = ( 0.3750000 0.0754540 0.2975697), wk = 0.0039062 k( 167) = ( 0.3750000 0.0754540 -0.6271496), wk = 0.0039062 k( 168) = ( 0.3750000 0.0754540 -0.4950469), wk = 0.0039062 k( 169) = ( 0.3750000 0.0754540 -0.3629441), wk = 0.0039062 k( 170) = ( 0.3750000 0.0754540 -0.2308414), wk = 0.0039062 k( 171) = ( 0.3750000 0.2029593 -0.1316515), wk = 0.0039062 k( 172) = ( 0.3750000 0.2029593 0.0004513), wk = 0.0039062 k( 173) = ( 0.3750000 0.2029593 0.1325540), wk = 0.0039062 k( 174) = ( 0.3750000 0.2029593 0.2646568), wk = 0.0039062 k( 175) = ( 0.3750000 0.2029593 -0.6600625), wk = 0.0039062 k( 176) = ( 0.3750000 0.2029593 -0.5279597), wk = 0.0039062 k( 177) = ( 0.3750000 0.2029593 -0.3958570), wk = 0.0039062 k( 178) = ( 0.3750000 0.2029593 -0.2637542), wk = 0.0039062 k( 179) = ( 0.3750000 0.3304645 -0.1645643), wk = 0.0039062 k( 180) = ( 0.3750000 0.3304645 -0.0324616), wk = 0.0039062 k( 181) = ( 0.3750000 0.3304645 0.0996412), wk = 0.0039062 k( 182) = ( 0.3750000 0.3304645 0.2317439), wk = 0.0039062 k( 183) = ( 0.3750000 0.3304645 -0.6929754), wk = 0.0039062 k( 184) = ( 0.3750000 0.3304645 -0.5608726), wk = 0.0039062 k( 185) = ( 0.3750000 0.3304645 -0.4287699), wk = 0.0039062 k( 186) = ( 0.3750000 0.3304645 -0.2966671), wk = 0.0039062 k( 187) = ( 0.3750000 0.4579698 -0.1974772), wk = 0.0039062 k( 188) = ( 0.3750000 0.4579698 -0.0653745), wk = 0.0039062 k( 189) = ( 0.3750000 0.4579698 0.0667283), wk = 0.0039062 k( 190) = ( 0.3750000 0.4579698 0.1988311), wk = 0.0039062 k( 191) = ( 0.3750000 0.4579698 -0.7258882), wk = 0.0039062 k( 192) = ( 0.3750000 0.4579698 -0.5937855), wk = 0.0039062 k( 193) = ( 0.3750000 0.4579698 -0.4616827), wk = 0.0039062 k( 194) = ( 0.3750000 0.4579698 -0.3295800), wk = 0.0039062 k( 195) = ( 0.3750000 -0.4345670 0.0329129), wk = 0.0039062 k( 196) = ( 0.3750000 -0.4345670 0.1650156), wk = 0.0039062 k( 197) = ( 0.3750000 -0.4345670 0.2971184), wk = 0.0039062 k( 198) = ( 0.3750000 -0.4345670 0.4292211), wk = 0.0039062 k( 199) = ( 0.3750000 -0.4345670 -0.4954982), wk = 0.0039062 k( 200) = ( 0.3750000 -0.4345670 -0.3633954), wk = 0.0039062 k( 201) = ( 0.3750000 -0.4345670 -0.2312926), wk = 0.0039062 k( 202) = ( 0.3750000 -0.4345670 -0.0991899), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3070617 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3070617 0.1321028), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3070617 0.2642055), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3070617 0.3963083), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3070617 -0.5284110), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3070617 -0.3963083), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3070617 -0.2642055), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3070617 -0.1321028), wk = 0.0039062 k( 211) = ( 0.3750000 -0.1795565 -0.0329129), wk = 0.0039062 k( 212) = ( 0.3750000 -0.1795565 0.0991899), wk = 0.0039062 k( 213) = ( 0.3750000 -0.1795565 0.2312926), wk = 0.0039062 k( 214) = ( 0.3750000 -0.1795565 0.3633954), wk = 0.0039062 k( 215) = ( 0.3750000 -0.1795565 -0.5613239), wk = 0.0039062 k( 216) = ( 0.3750000 -0.1795565 -0.4292211), wk = 0.0039062 k( 217) = ( 0.3750000 -0.1795565 -0.2971184), wk = 0.0039062 k( 218) = ( 0.3750000 -0.1795565 -0.1650156), wk = 0.0039062 k( 219) = ( 0.3750000 -0.0520512 -0.0658257), wk = 0.0039062 k( 220) = ( 0.3750000 -0.0520512 0.0662770), wk = 0.0039062 k( 221) = ( 0.3750000 -0.0520512 0.1983798), wk = 0.0039062 k( 222) = ( 0.3750000 -0.0520512 0.3304825), wk = 0.0039062 k( 223) = ( 0.3750000 -0.0520512 -0.5942368), wk = 0.0039062 k( 224) = ( 0.3750000 -0.0520512 -0.4621340), wk = 0.0039062 k( 225) = ( 0.3750000 -0.0520512 -0.3300313), wk = 0.0039062 k( 226) = ( 0.3750000 -0.0520512 -0.1979285), wk = 0.0039062 k( 227) = ( -0.5000000 -0.1006054 0.1316515), wk = 0.0019531 k( 228) = ( -0.5000000 -0.1006054 0.2637542), wk = 0.0039062 k( 229) = ( -0.5000000 -0.1006054 0.3958570), wk = 0.0039062 k( 230) = ( -0.5000000 -0.1006054 0.5279597), wk = 0.0039062 k( 231) = ( -0.5000000 -0.1006054 -0.3967596), wk = 0.0019531 k( 232) = ( -0.5000000 0.0268999 0.0987386), wk = 0.0039062 k( 233) = ( -0.5000000 0.0268999 0.2308414), wk = 0.0039062 k( 234) = ( -0.5000000 0.0268999 0.3629441), wk = 0.0039062 k( 235) = ( -0.5000000 0.0268999 0.4950469), wk = 0.0039062 k( 236) = ( -0.5000000 0.0268999 -0.4296724), wk = 0.0039062 k( 237) = ( -0.5000000 0.0268999 -0.2975697), wk = 0.0039062 k( 238) = ( -0.5000000 0.0268999 -0.1654669), wk = 0.0039062 k( 239) = ( 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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 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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: 39389 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 11993 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 72, 32) NL pseudopotentials 0.03 Mb ( 36, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 822) G-vector shells 0.01 Mb ( 807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 72, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 23.99992, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 59.2 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 81.3 secs total energy = -164.02770302 Ry Harris-Foulkes estimate = -164.22900008 Ry estimated scf accuracy < 0.48883963 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 2.2 total cpu time spent up to now is 98.4 secs total energy = -164.11620026 Ry Harris-Foulkes estimate = -164.12817684 Ry estimated scf accuracy < 0.04205761 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 4.1 total cpu time spent up to now is 128.9 secs total energy = -164.13395632 Ry Harris-Foulkes estimate = -164.13884584 Ry estimated scf accuracy < 0.01443059 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 142.4 secs total energy = -164.13418831 Ry Harris-Foulkes estimate = -164.13492938 Ry estimated scf accuracy < 0.00248786 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.9 total cpu time spent up to now is 162.9 secs total energy = -164.13459846 Ry Harris-Foulkes estimate = -164.13476767 Ry estimated scf accuracy < 0.00029076 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 3.3 total cpu time spent up to now is 183.9 secs total energy = -164.13468968 Ry Harris-Foulkes estimate = -164.13471420 Ry estimated scf accuracy < 0.00008005 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 3.1 total cpu time spent up to now is 203.0 secs total energy = -164.13470826 Ry Harris-Foulkes estimate = -164.13471074 Ry estimated scf accuracy < 0.00000663 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 230.8 secs total energy = -164.13471319 Ry Harris-Foulkes estimate = -164.13471329 Ry estimated scf accuracy < 0.00000061 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 246.5 secs total energy = -164.13471330 Ry Harris-Foulkes estimate = -164.13471327 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 3.6 total cpu time spent up to now is 271.1 secs total energy = -164.13471338 Ry Harris-Foulkes estimate = -164.13471335 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 2.9 total cpu time spent up to now is 289.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1527 PWs) bands (ev): -13.4757 -13.4757 -5.9348 -5.9348 -0.7216 -0.7216 0.9214 0.9214 1.2760 1.2760 2.4080 2.4080 3.1886 3.1886 3.2232 3.2232 3.3507 3.3507 4.2539 4.2539 6.0279 6.0279 8.8892 8.8892 10.3193 10.3193 14.3397 14.3397 17.6411 17.6411 19.2298 19.2298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1321 ( 1500 PWs) bands (ev): -13.3768 -13.3768 -6.4301 -6.4301 -0.1901 -0.1901 0.8630 0.8630 1.2934 1.2934 2.3125 2.3125 3.1891 3.1891 3.2483 3.2483 3.6679 3.6679 4.4134 4.4134 6.2381 6.2381 8.7107 8.7107 10.0085 10.0085 14.1489 14.1489 16.7379 16.7379 18.6232 18.6232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 ( 1490 PWs) bands (ev): -13.1086 -13.1086 -7.4235 -7.4235 0.3526 0.3526 1.0222 1.0222 1.4702 1.4702 2.3414 2.3414 3.2267 3.2267 3.5002 3.5002 4.1607 4.1607 4.8199 4.8199 6.7666 6.7666 8.2436 8.2436 9.3974 9.3974 13.4038 13.4038 14.6951 14.6951 18.1750 18.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3963 ( 1494 PWs) bands (ev): -12.7787 -12.7787 -8.3061 -8.3061 0.2078 0.2078 1.1056 1.1056 1.9702 1.9702 2.6626 2.6626 3.2661 3.2661 3.8791 3.8791 4.8607 4.8607 5.3215 5.3215 7.0145 7.0145 7.6767 7.6767 9.3614 9.3614 11.9262 11.9262 13.0816 13.0816 17.9618 17.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5284 ( 1502 PWs) bands (ev): -12.6132 -12.6132 -8.6699 -8.6699 0.1268 0.1268 1.0997 1.0997 2.0711 2.0711 2.8707 2.8707 3.3536 3.3536 4.0283 4.0283 5.3220 5.3220 5.6193 5.6193 6.9248 6.9248 7.3700 7.3700 9.8384 9.8384 10.9299 10.9299 12.3720 12.3720 17.8961 17.8961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.0329 ( 1507 PWs) bands (ev): -13.4334 -13.4334 -6.0367 -6.0367 -0.5950 -0.5950 0.9000 0.9000 1.2799 1.2799 2.1925 2.1925 2.8779 2.8779 3.2141 3.2141 3.5235 3.5235 4.4273 4.4273 6.4218 6.4218 8.8130 8.8130 10.2995 10.2995 14.4182 14.4182 16.9785 16.9785 18.7202 18.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275 0.0992 ( 1496 PWs) bands (ev): -13.3848 -13.3848 -6.3143 -6.3143 -0.4247 -0.4247 1.0058 1.0058 1.3316 1.3316 2.4161 2.4161 3.0529 3.0529 3.2912 3.2912 3.5302 3.5302 4.3584 4.3584 6.2183 6.2183 8.6861 8.6861 10.1950 10.1950 14.0660 14.0660 17.0720 17.0720 18.4095 18.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275 0.2313 ( 1489 PWs) bands (ev): -13.1626 -13.1626 -7.2106 -7.2106 0.2591 0.2591 1.0322 1.0322 1.4123 1.4123 2.4107 2.4107 3.1922 3.1922 3.5263 3.5263 4.1778 4.1778 4.6405 4.6405 6.3565 6.3565 8.3068 8.3068 9.6031 9.6031 13.3027 13.3027 15.4241 15.4241 18.5578 18.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275 0.3634 ( 1494 PWs) bands (ev): -12.8494 -12.8494 -8.1062 -8.1062 0.3672 0.3672 1.1290 1.1290 1.7069 1.7069 2.4716 2.4716 3.2391 3.2391 4.0538 4.0538 4.8340 4.8340 5.2402 5.2402 6.6242 6.6242 7.8605 7.8605 9.1473 9.1473 12.1589 12.1589 13.7364 13.7364 18.2780 18.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.5613 ( 1502 PWs) bands (ev): -12.6360 -12.6360 -8.5811 -8.5811 0.1948 0.1948 1.1236 1.1236 1.9543 1.9543 2.6551 2.6551 3.3076 3.3076 4.3045 4.3045 5.1824 5.1824 5.4523 5.4523 6.8361 6.8361 7.5096 7.5096 9.6153 9.6153 11.4808 11.4808 12.5788 12.5788 17.6908 17.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.4292 ( 1499 PWs) bands (ev): -12.7197 -12.7197 -8.3784 -8.3784 0.1278 0.1278 1.1039 1.1039 1.9608 1.9608 2.8136 2.8136 3.3033 3.3033 3.7647 3.7647 4.5501 4.5501 5.4899 5.4899 7.0308 7.0308 7.6421 7.6421 10.2268 10.2268 11.7306 11.7306 12.9079 12.9079 17.1737 17.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.2971 ( 1496 PWs) bands (ev): -13.0140 -13.0140 -7.6133 -7.6133 0.2231 0.2231 1.0746 1.0746 1.7395 1.7395 2.3290 2.3290 3.0855 3.0855 3.3210 3.3210 3.9040 3.9040 5.1504 5.1504 7.2588 7.2588 8.1521 8.1521 9.7547 9.7547 13.4383 13.4383 14.3234 14.3234 16.9293 16.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.1650 ( 1498 PWs) bands (ev): -13.2951 -13.2951 -6.6556 -6.6556 0.1222 0.1222 0.7730 0.7730 1.2920 1.2920 2.0082 2.0082 2.9715 2.9715 3.1897 3.1897 3.6814 3.6814 4.7404 4.7404 6.9169 6.9169 8.6096 8.6096 9.9402 9.9402 14.3087 14.3087 16.2422 16.2422 17.3599 17.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.0658 ( 1493 PWs) bands (ev): -13.3281 -13.3281 -6.2767 -6.2767 -0.2635 -0.2635 0.7649 0.7649 1.2472 1.2472 1.7458 1.7458 2.7818 2.7818 3.1096 3.1096 3.5725 3.5725 4.9402 4.9402 7.0478 7.0478 8.6109 8.6109 10.4112 10.4112 14.5548 14.5548 15.3472 15.3472 18.8618 18.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550 0.0663 ( 1489 PWs) bands (ev): -13.3158 -13.3158 -6.3842 -6.3842 -0.4544 -0.4544 1.0212 1.0212 1.3766 1.3766 2.2538 2.2538 2.7829 2.7829 3.1913 3.1913 3.5874 3.5874 4.6273 4.6273 6.5965 6.5965 8.5691 8.5691 10.5309 10.5309 14.0803 14.0803 15.9016 15.9016 18.2538 18.2538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550 0.1984 ( 1493 PWs) bands (ev): -13.1483 -13.1483 -7.0934 -7.0934 -0.0291 -0.0291 1.1459 1.1459 1.5533 1.5533 2.5009 2.5009 3.0489 3.0489 3.2697 3.2697 4.1393 4.1393 4.5535 4.5535 6.3046 6.3046 8.3658 8.3658 10.2729 10.2729 13.1970 13.1970 15.9388 15.9388 17.1591 17.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550 0.3305 ( 1496 PWs) bands (ev): -12.8898 -12.8898 -7.8879 -7.8879 0.3337 0.3337 1.1728 1.1728 1.6391 1.6391 2.4926 2.4926 3.2037 3.2037 3.7437 3.7437 4.5875 4.5875 5.2092 5.2092 6.2224 6.2224 8.1274 8.1274 9.8541 9.8541 12.1759 12.1759 14.4899 14.4899 17.4601 17.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.5942 ( 1494 PWs) bands (ev): -12.6882 -12.6882 -8.3641 -8.3641 0.3016 0.3016 1.1644 1.1644 1.6955 1.6955 2.5188 2.5188 3.2758 3.2758 4.3621 4.3621 4.9818 4.9818 5.1447 5.1447 6.4649 6.4649 7.8520 7.8520 9.9844 9.9844 11.8798 11.8798 13.2860 13.2860 16.8624 16.8624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.4621 ( 1498 PWs) bands (ev): -12.7110 -12.7110 -8.2780 -8.2780 0.1402 0.1402 1.1274 1.1274 1.7155 1.7155 2.6071 2.6071 3.2986 3.2986 4.1100 4.1100 4.4005 4.4005 5.4126 5.4126 6.5968 6.5968 7.7383 7.7383 10.9345 10.9345 12.3919 12.3919 12.9632 12.9632 16.0173 16.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.3300 ( 1496 PWs) bands (ev): -12.9342 -12.9342 -7.6765 -7.6765 0.1136 0.1136 1.0705 1.0705 1.6467 1.6467 2.5725 2.5725 2.8390 2.8390 3.2461 3.2461 3.8540 3.8540 5.4595 5.4595 7.1361 7.1361 8.0078 8.0078 10.7126 10.7126 13.4663 13.4663 14.4241 14.4241 15.5363 15.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.1979 ( 1493 PWs) bands (ev): -13.1829 -13.1829 -6.8628 -6.8628 0.2560 0.2560 0.8310 0.8310 1.3078 1.3078 1.6430 1.6430 2.8322 2.8322 3.1005 3.1005 3.6516 3.6516 5.2536 5.2536 7.3758 7.3758 8.4038 8.4038 10.2963 10.2963 14.4369 14.4369 15.0405 15.0405 16.9973 16.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.0987 ( 1492 PWs) bands (ev): -13.2176 -13.2176 -6.5110 -6.5110 0.1372 0.1372 0.5586 0.5586 1.0975 1.0975 1.4603 1.4603 2.7254 2.7254 3.0675 3.0675 3.7209 3.7209 5.4951 5.4951 7.2400 7.2400 8.3769 8.3769 10.9760 10.9760 13.6373 13.6373 14.8517 14.8517 19.0851 19.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825 0.0334 ( 1495 PWs) bands (ev): -13.2058 -13.2058 -6.6015 -6.6015 -0.2979 -0.2979 0.9268 0.9268 1.2527 1.2527 2.0128 2.0128 2.8005 2.8005 3.1357 3.1357 3.6545 3.6545 5.1487 5.1487 6.8076 6.8076 8.4065 8.4065 11.1070 11.1070 13.9031 13.9031 14.5640 14.5640 18.3552 18.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825 0.1655 ( 1497 PWs) bands (ev): -13.0745 -13.0745 -7.1488 -7.1488 -0.1715 -0.1715 1.1261 1.1261 1.5215 1.5215 2.5955 2.5955 2.8984 2.8984 3.3517 3.3517 4.0226 4.0226 4.7484 4.7484 6.2612 6.2612 8.3695 8.3695 11.2219 11.2219 13.0935 13.0935 15.0466 15.0466 16.5335 16.5335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825 0.2976 ( 1500 PWs) bands (ev): -12.8797 -12.8797 -7.7765 -7.7765 0.1140 0.1140 1.2136 1.2136 1.7880 1.7880 2.6756 2.6756 3.1073 3.1073 3.3381 3.3381 4.5019 4.5019 5.1861 5.1861 5.9400 5.9400 8.3152 8.3152 10.9438 10.9438 12.1871 12.1871 14.6353 14.6353 16.1257 16.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.6271 ( 1500 PWs) bands (ev): -12.7365 -12.7365 -8.1419 -8.1419 0.2273 0.2273 1.2157 1.2157 1.7281 1.7281 2.5755 2.5755 3.3004 3.3004 3.7234 3.7234 4.7091 4.7091 5.1934 5.1934 6.2092 6.2092 8.1975 8.1975 10.6218 10.6218 12.2782 12.2782 13.6787 13.6787 15.9172 15.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.4950 ( 1502 PWs) bands (ev): -12.7566 -12.7566 -8.0567 -8.0567 0.1165 0.1165 1.1696 1.1696 1.5304 1.5304 2.5356 2.5356 3.2778 3.2778 3.9982 3.9982 4.6641 4.6641 5.1742 5.1742 5.9569 5.9569 8.0510 8.0510 11.4569 11.4569 13.0049 13.0049 13.3576 13.3576 14.9994 14.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.3629 ( 1493 PWs) bands (ev): -12.9204 -12.9204 -7.5706 -7.5706 0.0022 0.0022 1.0684 1.0684 1.4037 1.4037 2.4946 2.4946 2.9968 2.9968 3.3479 3.3479 3.9449 3.9449 5.5098 5.5098 6.5722 6.5722 8.0512 8.0512 11.7775 11.7775 13.4421 13.4421 13.9721 13.9721 15.3044 15.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.2308 ( 1498 PWs) bands (ev): -13.1073 -13.1073 -6.9374 -6.9374 0.1230 0.1230 0.9064 0.9064 1.3145 1.3145 1.5175 1.5175 2.6888 2.6888 3.1194 3.1194 3.7996 3.7996 5.6331 5.6331 7.1740 7.1740 8.2210 8.2210 11.2229 11.2229 13.5673 13.5673 14.5397 14.5397 17.3985 17.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.1317 ( 1500 PWs) bands (ev): -13.1702 -13.1702 -6.6071 -6.6071 0.2896 0.2896 0.5447 0.5447 1.0148 1.0148 1.3099 1.3099 2.6655 2.6655 3.0874 3.0874 3.8412 3.8412 5.7614 5.7614 7.1673 7.1673 8.2682 8.2682 11.6188 11.6188 12.7259 12.7259 14.9051 14.9051 19.0935 19.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.2638 ( 1494 PWs) bands (ev): -13.1175 -13.1175 -6.8317 -6.8317 -0.0821 -0.0821 0.9038 0.9038 1.1719 1.1719 1.7777 1.7777 2.7162 2.7162 3.1315 3.1315 3.8282 3.8282 5.6093 5.6093 6.8759 6.8759 8.2477 8.2477 11.7791 11.7791 12.9756 12.9756 14.4922 14.4922 17.9720 17.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.3959 ( 1496 PWs) bands (ev): -12.9804 -12.9804 -7.3499 -7.3499 -0.1264 -0.1264 1.0900 1.0900 1.3568 1.3568 2.4759 2.4759 3.0294 3.0294 3.5872 3.5872 3.8418 3.8418 5.2075 5.2075 6.2306 6.2306 8.2457 8.2457 12.1438 12.1438 12.9375 12.9375 14.0657 14.0657 15.9959 15.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.5280 ( 1500 PWs) bands (ev): -12.8259 -12.8259 -7.8457 -7.8457 0.0437 0.0437 1.1969 1.1969 1.6661 1.6661 2.6537 2.6537 3.1577 3.1577 3.5577 3.5577 4.6592 4.6592 5.1042 5.1042 5.7723 5.7723 8.2974 8.2974 11.6242 11.6242 12.5625 12.5625 14.0142 14.0142 15.2026 15.2026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100-0.3968 ( 1492 PWs) bands (ev): -12.7555 -12.7555 -8.0479 -8.0479 0.1386 0.1386 1.2313 1.2313 1.8838 1.8838 2.8305 2.8305 3.0370 3.0370 3.4018 3.4018 4.5814 4.5814 5.2351 5.2351 6.1541 6.1541 8.3402 8.3402 10.8569 10.8569 13.0668 13.0668 13.0934 13.0934 15.6757 15.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252-0.0329 ( 1507 PWs) bands (ev): -13.4334 -13.4334 -6.0367 -6.0367 -0.5950 -0.5950 0.9000 0.9000 1.2799 1.2799 2.1925 2.1925 2.8779 2.8779 3.2141 3.2141 3.5235 3.5235 4.4273 4.4273 6.4218 6.4218 8.8130 8.8130 10.2995 10.2995 14.4182 14.4182 16.9785 16.9785 18.7202 18.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252 0.0992 ( 1496 PWs) bands (ev): -13.3848 -13.3848 -6.3143 -6.3143 -0.4247 -0.4247 1.0058 1.0058 1.3316 1.3316 2.4161 2.4161 3.0529 3.0529 3.2912 3.2912 3.5302 3.5302 4.3584 4.3584 6.2183 6.2183 8.6861 8.6861 10.1950 10.1950 14.0660 14.0660 17.0720 17.0720 18.4095 18.4095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252 0.2313 ( 1489 PWs) bands (ev): -13.1626 -13.1626 -7.2106 -7.2106 0.2591 0.2591 1.0322 1.0322 1.4123 1.4123 2.4107 2.4107 3.1922 3.1922 3.5263 3.5263 4.1778 4.1778 4.6405 4.6405 6.3565 6.3565 8.3068 8.3068 9.6031 9.6031 13.3027 13.3027 15.4241 15.4241 18.5578 18.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252 0.3634 ( 1494 PWs) bands (ev): -12.8494 -12.8494 -8.1062 -8.1062 0.3672 0.3672 1.1290 1.1290 1.7069 1.7069 2.4716 2.4716 3.2391 3.2391 4.0538 4.0538 4.8340 4.8340 5.2402 5.2402 6.6242 6.6242 7.8605 7.8605 9.1473 9.1473 12.1589 12.1589 13.7364 13.7364 18.2780 18.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252-0.5613 ( 1502 PWs) bands (ev): -12.6360 -12.6360 -8.5811 -8.5811 0.1948 0.1948 1.1236 1.1236 1.9543 1.9543 2.6551 2.6551 3.3076 3.3076 4.3045 4.3045 5.1824 5.1824 5.4523 5.4523 6.8361 6.8361 7.5096 7.5096 9.6153 9.6153 11.4808 11.4808 12.5788 12.5788 17.6908 17.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252-0.4292 ( 1499 PWs) bands (ev): -12.7197 -12.7197 -8.3784 -8.3784 0.1278 0.1278 1.1039 1.1039 1.9608 1.9608 2.8136 2.8136 3.3033 3.3033 3.7647 3.7647 4.5501 4.5501 5.4899 5.4899 7.0308 7.0308 7.6421 7.6421 10.2268 10.2268 11.7306 11.7306 12.9079 12.9079 17.1737 17.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252-0.2971 ( 1496 PWs) bands (ev): -13.0140 -13.0140 -7.6133 -7.6133 0.2231 0.2231 1.0746 1.0746 1.7395 1.7395 2.3290 2.3290 3.0855 3.0855 3.3210 3.3210 3.9040 3.9040 5.1504 5.1504 7.2588 7.2588 8.1521 8.1521 9.7547 9.7547 13.4383 13.4383 14.3234 14.3234 16.9293 16.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252-0.1650 ( 1498 PWs) bands (ev): -13.2951 -13.2951 -6.6556 -6.6556 0.1222 0.1222 0.7730 0.7730 1.2920 1.2920 2.0082 2.0082 2.9715 2.9715 3.1897 3.1897 3.6814 3.6814 4.7404 4.7404 6.9169 6.9169 8.6096 8.6096 9.9402 9.9402 14.3087 14.3087 16.2422 16.2422 17.3599 17.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1527-0.0658 ( 1495 PWs) bands (ev): -13.3488 -13.3488 -6.2751 -6.2751 -0.2952 -0.2952 0.7754 0.7754 1.2751 1.2751 1.8482 1.8482 2.8167 2.8167 3.1299 3.1299 3.6190 3.6190 4.6791 4.6791 6.8771 6.8771 8.7026 8.7026 10.3073 10.3073 14.6014 14.6014 16.2632 16.2632 18.7558 18.7558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527 0.0663 ( 1490 PWs) bands (ev): -13.3375 -13.3375 -6.3804 -6.3804 -0.4697 -0.4697 1.0299 1.0299 1.3939 1.3939 2.3308 2.3308 2.7895 2.7895 3.2330 3.2330 3.6155 3.6155 4.5655 4.5655 6.3294 6.3294 8.5781 8.5781 10.4203 10.4203 14.1036 14.1036 16.8346 16.8346 18.3338 18.3338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1527 0.1984 ( 1484 PWs) bands (ev): -13.1683 -13.1683 -7.0997 -7.0997 -0.0244 -0.0244 1.1477 1.1477 1.5624 1.5624 2.5117 2.5117 3.0721 3.0721 3.3023 3.3023 4.1879 4.1879 4.6501 4.6501 6.1155 6.1155 8.2159 8.2159 10.1051 10.1051 13.2103 13.2103 15.9178 15.9178 18.1809 18.1809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1527 0.3305 ( 1497 PWs) bands (ev): -12.9049 -12.9049 -7.9071 -7.9071 0.3387 0.3387 1.1787 1.1787 1.6373 1.6373 2.4884 2.4884 3.2072 3.2072 3.7953 3.7953 4.9252 4.9252 5.0655 5.0655 6.3073 6.3073 7.7863 7.7863 9.5948 9.5948 12.1417 12.1417 14.3131 14.3131 18.3224 18.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1527-0.5942 ( 1498 PWs) bands (ev): -12.6974 -12.6974 -8.3941 -8.3941 0.3020 0.3020 1.1644 1.1644 1.7074 1.7074 2.5345 2.5345 3.2787 3.2787 4.4063 4.4063 5.1287 5.1287 5.3034 5.3034 6.5340 6.5340 7.5175 7.5175 9.6799 9.6799 11.7299 11.7299 13.1102 13.1102 17.5722 17.5722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1527-0.4621 ( 1497 PWs) bands (ev): -12.7188 -12.7188 -8.3110 -8.3110 0.1436 0.1436 1.1245 1.1245 1.7583 1.7583 2.6372 2.6372 3.3170 3.3170 4.1288 4.1288 4.5175 4.5175 5.3728 5.3728 6.6220 6.6220 7.6422 7.6422 10.7297 10.7297 12.0540 12.0540 12.8657 12.8657 16.7954 16.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1527-0.3300 ( 1509 PWs) bands (ev): -12.9461 -12.9461 -7.7026 -7.7026 0.1160 0.1160 1.0870 1.0870 1.7098 1.7098 2.6338 2.6338 2.8317 2.8317 3.2460 3.2460 3.9495 3.9495 5.1858 5.1858 7.1660 7.1660 8.0841 8.0841 10.5243 10.5243 13.3677 13.3677 14.2009 14.2009 16.3298 16.3298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1527-0.1979 ( 1496 PWs) bands (ev): -13.2000 -13.2000 -6.8755 -6.8755 0.2357 0.2357 0.8562 0.8562 1.3302 1.3302 1.7313 1.7313 2.8909 2.8909 3.0875 3.0875 3.7180 3.7180 4.9139 4.9139 7.3472 7.3472 8.5144 8.5144 10.1419 10.1419 14.4586 14.4586 15.7536 15.7536 16.8955 16.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802-0.0987 ( 1494 PWs) bands (ev): -13.2402 -13.2402 -6.5078 -6.5078 0.1175 0.1175 0.5664 0.5664 1.1990 1.1990 1.5484 1.5484 2.7647 2.7647 3.0521 3.0521 3.7142 3.7142 5.0236 5.0236 7.2078 7.2078 8.5110 8.5110 10.6915 10.6915 14.7396 14.7396 15.1222 15.1222 18.8467 18.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802 0.0334 ( 1486 PWs) bands (ev): -13.2334 -13.2334 -6.5839 -6.5839 -0.3022 -0.3022 0.9484 0.9484 1.3308 1.3308 2.0578 2.0578 2.8088 2.8088 3.1147 3.1147 3.6690 3.6690 4.9125 4.9125 6.6800 6.6800 8.3584 8.3584 10.8455 10.8455 14.2192 14.2192 15.6551 15.6551 18.5807 18.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802 0.1655 ( 1496 PWs) bands (ev): -13.1016 -13.1016 -7.1399 -7.1399 -0.1545 -0.1545 1.1504 1.1504 1.5836 1.5836 2.6390 2.6390 2.8908 2.8908 3.2100 3.2100 4.0824 4.0824 4.8249 4.8249 6.1800 6.1800 8.0597 8.0597 10.9057 10.9057 13.1664 13.1664 16.0042 16.0042 17.0597 17.0597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802 0.2976 ( 1501 PWs) bands (ev): -12.8998 -12.8998 -7.7883 -7.7883 0.1326 0.1326 1.2284 1.2284 1.8232 1.8232 2.7068 2.7068 3.1111 3.1111 3.2348 3.2348 4.8002 4.8002 5.1129 5.1129 6.0815 6.0815 7.7920 7.7920 10.6232 10.6232 12.1102 12.1102 14.6061 14.6061 17.3836 17.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802-0.6271 ( 1501 PWs) bands (ev): -12.7456 -12.7456 -8.1766 -8.1766 0.2293 0.2293 1.2345 1.2345 1.7542 1.7542 2.6218 2.6218 3.2103 3.2103 3.7854 3.7854 4.9731 4.9731 5.2967 5.2967 6.2670 6.2670 7.6767 7.6767 10.4041 10.4041 11.9345 11.9345 13.5224 13.5224 16.9769 16.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802-0.4950 ( 1500 PWs) bands (ev): -12.7591 -12.7591 -8.1051 -8.1051 0.1127 0.1127 1.2008 1.2008 1.5892 1.5892 2.6108 2.6108 3.2387 3.2387 4.0386 4.0386 4.7686 4.7686 5.1718 5.1718 5.9955 5.9955 7.7831 7.7831 11.2315 11.2315 12.7700 12.7700 12.9603 12.9603 16.1104 16.1104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802-0.3629 ( 1497 PWs) bands (ev): -12.9261 -12.9261 -7.6153 -7.6153 0.0038 0.0038 1.1404 1.1404 1.4861 1.4861 2.6214 2.6214 2.9455 2.9455 3.2754 3.2754 4.0545 4.0545 5.1807 5.1807 6.6071 6.6071 8.0975 8.0975 11.4698 11.4698 13.3963 13.3963 14.4324 14.4324 15.5240 15.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2802-0.2308 ( 1501 PWs) bands (ev): -13.1215 -13.1215 -6.9621 -6.9621 0.1176 0.1176 1.0346 1.0346 1.3631 1.3631 1.5377 1.5377 2.7372 2.7372 3.1012 3.1012 3.8174 3.8174 5.1198 5.1198 7.2117 7.2117 8.4079 8.4079 10.8984 10.8984 14.5093 14.5093 14.8937 14.8937 16.8928 16.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077-0.1317 ( 1495 PWs) bands (ev): -13.1728 -13.1728 -6.6046 -6.6046 0.3366 0.3366 0.4898 0.4898 1.1245 1.1245 1.3356 1.3356 2.6867 2.6867 3.0691 3.0691 3.8463 3.8463 5.3485 5.3485 7.1840 7.1840 8.3621 8.3621 11.3220 11.3220 13.7278 13.7278 14.9035 14.9035 18.6856 18.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077 0.0005 ( 1497 PWs) bands (ev): -13.1300 -13.1300 -6.8005 -6.8005 -0.0681 -0.0681 0.9097 0.9097 1.2179 1.2179 1.7793 1.7793 2.7200 2.7200 3.1315 3.1315 3.8179 3.8179 5.3548 5.3548 6.9023 6.9023 8.1293 8.1293 11.3875 11.3875 14.0289 14.0289 14.5918 14.5918 18.5047 18.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077 0.1326 ( 1495 PWs) bands (ev): -12.9975 -12.9975 -7.3136 -7.3136 -0.1034 -0.1034 1.1111 1.1111 1.3953 1.3953 2.4241 2.4241 3.0221 3.0221 3.4687 3.4687 3.9248 3.9248 5.1806 5.1806 6.3015 6.3015 7.8898 7.8898 11.6933 11.6933 13.1676 13.1676 15.0038 15.0038 16.5703 16.5703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077 0.2647 ( 1498 PWs) bands (ev): -12.8385 -12.8385 -7.8258 -7.8258 0.0727 0.0727 1.2098 1.2098 1.6925 1.6925 2.5975 2.5975 3.2037 3.2037 3.4300 3.4300 4.7749 4.7749 5.0982 5.0982 5.9349 5.9349 7.8264 7.8264 11.6153 11.6153 12.1841 12.1841 14.3933 14.3933 16.1481 16.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077-0.6601 ( 1499 PWs) bands (ev): -12.7551 -12.7551 -8.0563 -8.0563 0.1504 0.1504 1.2486 1.2486 1.9031 1.9031 2.7729 2.7729 3.0751 3.0751 3.3645 3.3645 4.7635 4.7635 5.3070 5.3070 6.1800 6.1800 7.8974 7.8974 10.9040 10.9040 12.5528 12.5528 13.3280 13.3280 16.1967 16.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077-0.5280 ( 1498 PWs) bands (ev): -12.8136 -12.8136 -7.8801 -7.8801 0.0357 0.0357 1.2343 1.2343 1.7028 1.7028 2.7346 2.7346 3.0481 3.0481 3.6527 3.6527 4.7094 4.7094 5.1447 5.1447 5.7472 5.7472 8.0352 8.0352 11.6119 11.6119 12.7720 12.7720 13.5132 13.5132 15.4099 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077-0.3959 ( 1497 PWs) bands (ev): -12.9658 -12.9658 -7.3940 -7.3940 -0.1342 -0.1342 1.1753 1.1753 1.4018 1.4018 2.5816 2.5816 2.9730 2.9730 3.5241 3.5241 3.9564 3.9564 5.0275 5.0275 6.1780 6.1780 8.2353 8.2353 12.1383 12.1383 13.1772 13.1772 14.2986 14.2986 15.3904 15.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4077-0.2638 ( 1500 PWs) bands (ev): -13.1095 -13.1095 -6.8623 -6.8623 -0.0852 -0.0852 1.0439 1.0439 1.1944 1.1944 1.7888 1.7888 2.7383 2.7383 3.0939 3.0939 3.8741 3.8741 5.2297 5.2297 6.8484 6.8484 8.3953 8.3953 11.6586 11.6586 13.7354 13.7354 14.4754 14.4754 17.3115 17.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.0987 ( 1497 PWs) bands (ev): -13.1907 -13.1907 -6.5107 -6.5107 0.1363 0.1363 0.5799 0.5799 1.1152 1.1152 1.4294 1.4294 2.7380 2.7380 3.0364 3.0364 3.7920 3.7920 5.4136 5.4136 7.1852 7.1852 8.3747 8.3747 11.4607 11.4607 13.0975 13.0975 14.8400 14.8400 18.7547 18.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.2308 ( 1496 PWs) bands (ev): -13.0918 -13.0918 -6.9013 -6.9013 0.1162 0.1162 0.8891 0.8891 1.2999 1.2999 1.5091 1.5091 2.6809 2.6809 3.1074 3.1074 3.8600 3.8600 5.6407 5.6407 7.1248 7.1248 8.0407 8.0407 11.5949 11.5949 13.2395 13.2395 14.5430 14.5430 18.0769 18.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.3629 ( 1497 PWs) bands (ev): -12.9151 -12.9151 -7.5136 -7.5136 -0.0014 -0.0014 1.0799 1.0799 1.3645 1.3645 2.4006 2.4006 2.9790 2.9790 3.3857 3.3857 3.9793 3.9793 5.5838 5.5838 6.5557 6.5557 7.7586 7.7586 12.0425 12.0425 13.2403 13.2403 14.0556 14.0556 16.0327 16.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.4950 ( 1501 PWs) bands (ev): -12.7532 -12.7532 -8.0013 -8.0013 0.1323 0.1323 1.1757 1.1757 1.4888 1.4888 2.4560 2.4560 3.2670 3.2670 4.0196 4.0196 4.6197 4.6197 5.2288 5.2288 5.9826 5.9826 7.8028 7.8028 11.7477 11.7477 12.7734 12.7734 13.8488 13.8488 15.1767 15.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.4297 ( 1498 PWs) bands (ev): -12.7227 -12.7227 -8.1090 -8.1090 0.2466 0.2466 1.2144 1.2144 1.7041 1.7041 2.4869 2.4869 3.3041 3.3041 3.7537 3.7537 4.7052 4.7052 5.1965 5.1965 6.2078 6.2078 8.0222 8.0222 10.9030 10.9030 12.6869 12.6869 13.4103 13.4103 15.7656 15.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.2976 ( 1495 PWs) bands (ev): -12.8514 -12.8514 -7.7741 -7.7741 0.1099 0.1099 1.2311 1.2311 1.7773 1.7773 2.5859 2.5859 3.1050 3.1050 3.4705 3.4705 4.4426 4.4426 5.2292 5.2292 5.8747 5.8747 8.2611 8.2611 11.3851 11.3851 12.3175 12.3175 14.2630 14.2630 15.4751 15.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.1655 ( 1496 PWs) bands (ev): -13.0384 -13.0384 -7.1699 -7.1699 -0.1830 -0.1830 1.1722 1.1722 1.5094 1.5094 2.6136 2.6136 2.8477 2.8477 3.5518 3.5518 3.9193 3.9193 4.6665 4.6665 6.2216 6.2216 8.4362 8.4362 11.8199 11.8199 12.9502 12.9502 14.3526 14.3526 16.0369 16.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.0334 ( 1498 PWs) bands (ev): -13.1709 -13.1709 -6.6264 -6.6264 -0.2958 -0.2958 0.9966 0.9966 1.2289 1.2289 2.0242 2.0242 2.8048 2.8048 3.1116 3.1116 3.7131 3.7131 5.0418 5.0418 6.7601 6.7601 8.5043 8.5043 11.6472 11.6472 13.3551 13.3551 14.3669 14.3669 17.7982 17.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.0658 ( 1492 PWs) bands (ev): -13.2811 -13.2811 -6.2771 -6.2771 -0.2168 -0.2168 0.7711 0.7711 1.2084 1.2084 1.6318 1.6318 2.7797 2.7797 3.0763 3.0763 3.5863 3.5863 5.0527 5.0527 7.2552 7.2552 8.5174 8.5174 10.8433 10.8433 13.8289 13.8289 14.7102 14.7102 18.8392 18.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.1979 ( 1498 PWs) bands (ev): -13.1446 -13.1446 -6.8313 -6.8313 0.2717 0.2717 0.7903 0.7903 1.3090 1.3090 1.5277 1.5277 2.8060 2.8060 3.0922 3.0922 3.6732 3.6732 5.4786 5.4786 7.3816 7.3816 8.2037 8.2037 10.8320 10.8320 13.7943 13.7943 14.4986 14.4986 17.6078 17.6078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.3300 ( 1492 PWs) bands (ev): -12.9073 -12.9073 -7.6172 -7.6172 0.0932 0.0932 1.0625 1.0625 1.5610 1.5610 2.4780 2.4780 2.8604 2.8604 3.2308 3.2308 3.8714 3.8714 5.6720 5.6720 7.0563 7.0563 7.7687 7.7687 11.2883 11.2883 13.5455 13.5455 14.1074 14.1074 15.4873 15.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.4621 ( 1495 PWs) bands (ev): -12.6923 -12.6923 -8.2063 -8.2063 0.1244 0.1244 1.1506 1.1506 1.6321 1.6321 2.5530 2.5530 3.2670 3.2670 4.0741 4.0741 4.3888 4.3888 5.4036 5.4036 6.5242 6.5242 7.6711 7.6711 11.4138 11.4138 12.8337 12.8337 13.3820 13.3820 15.0694 15.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.4626 ( 1502 PWs) bands (ev): -12.6651 -12.6651 -8.3018 -8.3018 0.3035 0.3035 1.1749 1.1749 1.6456 1.6456 2.4760 2.4760 3.2661 3.2661 4.3222 4.3222 4.8316 4.8316 5.0352 5.0352 6.4012 6.4012 7.9471 7.9471 10.5761 10.5761 12.2179 12.2179 13.6138 13.6138 15.8806 15.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.3305 ( 1498 PWs) bands (ev): -12.8534 -12.8534 -7.8509 -7.8509 0.3381 0.3381 1.1689 1.1689 1.6145 1.6145 2.4742 2.4742 3.1824 3.1824 3.7041 3.7041 4.3941 4.3941 5.2467 5.2467 6.1225 6.1225 8.3164 8.3164 10.4973 10.4973 12.2470 12.2470 14.6734 14.6734 16.1189 16.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.1984 ( 1500 PWs) bands (ev): -13.1016 -13.1016 -7.0838 -7.0838 -0.0330 -0.0330 1.1676 1.1676 1.5310 1.5310 2.4667 2.4667 3.0246 3.0246 3.2820 3.2820 4.0308 4.0308 4.4976 4.4976 6.4112 6.4112 8.5557 8.5557 10.7837 10.7837 13.1459 13.1459 15.0941 15.0941 16.4855 16.4855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.0663 ( 1496 PWs) bands (ev): -13.2656 -13.2656 -6.3935 -6.3935 -0.4293 -0.4293 1.0520 1.0520 1.3392 1.3392 2.1889 2.1889 2.7616 2.7616 3.1922 3.1922 3.5361 3.5361 4.6202 4.6202 6.8488 6.8488 8.6261 8.6261 10.9550 10.9550 13.9043 13.9043 14.5752 14.5752 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.0329 ( 1492 PWs) bands (ev): -13.3870 -13.3870 -6.0369 -6.0369 -0.5366 -0.5366 0.9258 0.9258 1.2696 1.2696 2.0548 2.0548 2.7645 2.7645 3.0985 3.0985 3.5008 3.5008 4.5139 4.5139 7.0016 7.0016 8.6868 8.6868 10.5013 10.5013 14.3806 14.3806 15.3975 15.3975 18.7206 18.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.1650 ( 1489 PWs) bands (ev): -13.2531 -13.2531 -6.6346 -6.6346 0.1641 0.1641 0.7800 0.7800 1.2848 1.2848 1.8571 1.8571 2.8565 2.8565 3.1522 3.1522 3.6160 3.6160 4.9598 4.9598 7.2229 7.2229 8.4937 8.4937 10.2139 10.2139 14.2894 14.2894 15.2016 15.2016 17.3659 17.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.2971 ( 1495 PWs) bands (ev): -12.9803 -12.9803 -7.5684 -7.5684 0.2120 0.2120 1.1018 1.1018 1.6958 1.6958 2.2336 2.2336 3.0261 3.0261 3.2846 3.2846 3.7761 3.7761 5.4218 5.4218 7.1697 7.1697 8.1195 8.1195 10.2081 10.2081 13.5036 13.5036 14.7538 14.7538 15.7878 15.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.4292 ( 1492 PWs) bands (ev): -12.6954 -12.6954 -8.3170 -8.3170 0.1052 0.1052 1.1585 1.1585 1.8827 1.8827 2.7923 2.7923 3.2122 3.2122 3.7417 3.7417 4.3635 4.3635 5.5425 5.5425 6.9447 6.9447 7.6784 7.6784 10.6911 10.6911 12.2651 12.2651 13.1768 13.1768 16.1440 16.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.4955 ( 1497 PWs) bands (ev): -12.6134 -12.6134 -8.5180 -8.5180 0.1747 0.1747 1.1840 1.1840 1.9003 1.9003 2.6501 2.6501 3.2217 3.2217 4.2772 4.2772 4.9708 4.9708 5.1896 5.1896 6.7797 6.7797 7.7384 7.7384 10.2228 10.2228 11.9284 11.9284 12.8530 12.8530 16.8246 16.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.3634 ( 1498 PWs) bands (ev): -12.8178 -12.8178 -8.0579 -8.0579 0.3574 0.3574 1.1593 1.1593 1.6988 1.6988 2.4737 2.4737 3.1391 3.1391 3.9790 3.9790 4.4941 4.4941 5.3250 5.3250 6.4534 6.4534 8.1667 8.1667 9.7727 9.7727 12.2601 12.2601 14.1448 14.1448 17.1234 17.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.2313 ( 1496 PWs) bands (ev): -13.1215 -13.1215 -7.1840 -7.1840 0.2586 0.2586 1.0455 1.0455 1.4372 1.4372 2.4263 2.4263 3.0032 3.0032 3.4347 3.4347 4.0394 4.0394 4.6292 4.6292 6.5985 6.5985 8.4981 8.4981 9.9625 9.9625 13.2965 13.2965 15.6386 15.6386 16.8642 16.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.0992 ( 1486 PWs) bands (ev): -13.3387 -13.3387 -6.3093 -6.3093 -0.3900 -0.3900 1.0381 1.0381 1.3336 1.3336 2.3646 2.3646 2.9079 2.9079 3.1434 3.1434 3.4845 3.4845 4.3423 4.3423 6.7886 6.7886 8.6677 8.6677 10.4262 10.4262 14.0417 14.0417 15.7767 15.7767 17.9547 17.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.0000 ( 1497 PWs) bands (ev): -13.4485 -13.4485 -5.9351 -5.9351 -0.6840 -0.6840 0.9406 0.9406 1.2774 1.2774 2.3626 2.3626 2.9987 2.9987 3.1377 3.1377 3.3326 3.3326 4.2649 4.2649 6.5417 6.5417 8.8018 8.8018 10.3942 10.3942 14.3378 14.3378 16.7554 16.7554 18.7308 18.7308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.1321 ( 1495 PWs) bands (ev): -13.3510 -13.3510 -6.4220 -6.4220 -0.1654 -0.1654 0.8801 0.8801 1.3014 1.3014 2.2779 2.2779 2.9620 2.9620 3.2165 3.2165 3.6424 3.6424 4.4395 4.4395 6.6553 6.6553 8.6554 8.6554 10.1059 10.1059 14.1461 14.1461 16.5463 16.5463 17.7503 17.7503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.2642 ( 1487 PWs) bands (ev): -13.0865 -13.0865 -7.4021 -7.4021 0.3493 0.3493 1.0452 1.0452 1.4852 1.4852 2.3053 2.3053 3.1199 3.1199 3.4322 3.4322 4.0038 4.0038 4.9720 4.9720 6.8680 6.8680 8.3175 8.3175 9.5836 9.5836 13.4140 13.4140 14.9764 14.9764 17.3000 17.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.3963 ( 1496 PWs) bands (ev): -12.7622 -12.7622 -8.2737 -8.2737 0.1966 0.1966 1.1488 1.1488 1.9470 1.9470 2.6457 2.6457 3.2019 3.2019 3.8593 3.8593 4.5481 4.5481 5.4779 5.4779 6.8546 6.8546 7.8898 7.8898 9.6774 9.6774 12.1162 12.1162 13.2802 13.2802 17.4498 17.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.5284 ( 1498 PWs) bands (ev): -12.6001 -12.6001 -8.6323 -8.6323 0.1133 0.1133 1.1508 1.1508 2.0361 2.0361 2.8705 2.8705 3.2753 3.2753 4.0248 4.0248 5.1187 5.1187 5.4124 5.4124 6.9509 6.9509 7.5912 7.5912 10.0808 10.0808 11.3700 11.3700 12.4450 12.4450 17.5599 17.5599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.3963 ( 1496 PWs) bands (ev): -12.7622 -12.7622 -8.2737 -8.2737 0.1966 0.1966 1.1488 1.1488 1.9470 1.9470 2.6457 2.6457 3.2019 3.2019 3.8593 3.8593 4.5481 4.5481 5.4779 5.4779 6.8546 6.8546 7.8898 7.8898 9.6774 9.6774 12.1162 12.1162 13.2802 13.2802 17.4498 17.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.2642 ( 1487 PWs) bands (ev): -13.0865 -13.0865 -7.4021 -7.4021 0.3493 0.3493 1.0452 1.0452 1.4852 1.4852 2.3053 2.3053 3.1199 3.1199 3.4322 3.4322 4.0038 4.0038 4.9720 4.9720 6.8680 6.8680 8.3175 8.3175 9.5836 9.5836 13.4140 13.4140 14.9764 14.9764 17.3000 17.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.1321 ( 1495 PWs) bands (ev): -13.3510 -13.3510 -6.4220 -6.4220 -0.1654 -0.1654 0.8801 0.8801 1.3014 1.3014 2.2779 2.2779 2.9620 2.9620 3.2165 3.2165 3.6424 3.6424 4.4395 4.4395 6.6553 6.6553 8.6554 8.6554 10.1059 10.1059 14.1461 14.1461 16.5463 16.5463 17.7503 17.7503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.0658 ( 1493 PWs) bands (ev): -13.3281 -13.3281 -6.2767 -6.2767 -0.2635 -0.2635 0.7649 0.7649 1.2472 1.2472 1.7458 1.7458 2.7818 2.7818 3.1096 3.1096 3.5725 3.5725 4.9402 4.9402 7.0478 7.0478 8.6109 8.6109 10.4112 10.4112 14.5548 14.5548 15.3472 15.3472 18.8618 18.8618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503 0.0663 ( 1489 PWs) bands (ev): -13.3158 -13.3158 -6.3842 -6.3842 -0.4544 -0.4544 1.0212 1.0212 1.3766 1.3766 2.2538 2.2538 2.7829 2.7829 3.1913 3.1913 3.5874 3.5874 4.6273 4.6273 6.5965 6.5965 8.5691 8.5691 10.5309 10.5309 14.0803 14.0803 15.9016 15.9016 18.2538 18.2538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503 0.1984 ( 1493 PWs) bands (ev): -13.1483 -13.1483 -7.0934 -7.0934 -0.0291 -0.0291 1.1459 1.1459 1.5533 1.5533 2.5009 2.5009 3.0489 3.0489 3.2697 3.2697 4.1393 4.1393 4.5535 4.5535 6.3046 6.3046 8.3658 8.3658 10.2729 10.2729 13.1970 13.1970 15.9388 15.9388 17.1591 17.1591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503 0.3305 ( 1496 PWs) bands (ev): -12.8898 -12.8898 -7.8879 -7.8879 0.3337 0.3337 1.1728 1.1728 1.6391 1.6391 2.4926 2.4926 3.2037 3.2037 3.7437 3.7437 4.5875 4.5875 5.2092 5.2092 6.2224 6.2224 8.1274 8.1274 9.8541 9.8541 12.1759 12.1759 14.4899 14.4899 17.4601 17.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.5942 ( 1494 PWs) bands (ev): -12.6882 -12.6882 -8.3641 -8.3641 0.3016 0.3016 1.1644 1.1644 1.6955 1.6955 2.5188 2.5188 3.2758 3.2758 4.3621 4.3621 4.9818 4.9818 5.1447 5.1447 6.4649 6.4649 7.8520 7.8520 9.9844 9.9844 11.8798 11.8798 13.2860 13.2860 16.8624 16.8624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.4621 ( 1498 PWs) bands (ev): -12.7110 -12.7110 -8.2780 -8.2780 0.1402 0.1402 1.1274 1.1274 1.7155 1.7155 2.6071 2.6071 3.2986 3.2986 4.1100 4.1100 4.4005 4.4005 5.4126 5.4126 6.5968 6.5968 7.7383 7.7383 10.9345 10.9345 12.3919 12.3919 12.9632 12.9632 16.0173 16.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.3300 ( 1496 PWs) bands (ev): -12.9342 -12.9342 -7.6765 -7.6765 0.1136 0.1136 1.0705 1.0705 1.6467 1.6467 2.5725 2.5725 2.8390 2.8390 3.2461 3.2461 3.8540 3.8540 5.4595 5.4595 7.1361 7.1361 8.0078 8.0078 10.7126 10.7126 13.4663 13.4663 14.4241 14.4241 15.5363 15.5363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0503-0.1979 ( 1493 PWs) bands (ev): -13.1829 -13.1829 -6.8628 -6.8628 0.2560 0.2560 0.8310 0.8310 1.3078 1.3078 1.6430 1.6430 2.8322 2.8322 3.1005 3.1005 3.6516 3.6516 5.2536 5.2536 7.3758 7.3758 8.4038 8.4038 10.2963 10.2963 14.4369 14.4369 15.0405 15.0405 16.9973 16.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778-0.0987 ( 1494 PWs) bands (ev): -13.2402 -13.2402 -6.5078 -6.5078 0.1175 0.1175 0.5664 0.5664 1.1990 1.1990 1.5484 1.5484 2.7647 2.7647 3.0521 3.0521 3.7142 3.7142 5.0236 5.0236 7.2078 7.2078 8.5110 8.5110 10.6915 10.6915 14.7396 14.7396 15.1222 15.1222 18.8467 18.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778 0.0334 ( 1486 PWs) bands (ev): -13.2334 -13.2334 -6.5839 -6.5839 -0.3022 -0.3022 0.9484 0.9484 1.3308 1.3308 2.0578 2.0578 2.8088 2.8088 3.1147 3.1147 3.6690 3.6690 4.9125 4.9125 6.6800 6.6800 8.3584 8.3584 10.8455 10.8455 14.2192 14.2192 15.6551 15.6551 18.5807 18.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778 0.1655 ( 1496 PWs) bands (ev): -13.1016 -13.1016 -7.1399 -7.1399 -0.1545 -0.1545 1.1504 1.1504 1.5836 1.5836 2.6390 2.6390 2.8908 2.8908 3.2100 3.2100 4.0824 4.0824 4.8249 4.8249 6.1800 6.1800 8.0597 8.0597 10.9057 10.9057 13.1664 13.1664 16.0042 16.0042 17.0597 17.0597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778 0.2976 ( 1501 PWs) bands (ev): -12.8998 -12.8998 -7.7883 -7.7883 0.1326 0.1326 1.2284 1.2284 1.8232 1.8232 2.7068 2.7068 3.1111 3.1111 3.2348 3.2348 4.8002 4.8002 5.1129 5.1129 6.0815 6.0815 7.7920 7.7920 10.6232 10.6232 12.1102 12.1102 14.6061 14.6061 17.3836 17.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778-0.6271 ( 1501 PWs) bands (ev): -12.7456 -12.7456 -8.1766 -8.1766 0.2293 0.2293 1.2345 1.2345 1.7542 1.7542 2.6218 2.6218 3.2103 3.2103 3.7854 3.7854 4.9731 4.9731 5.2967 5.2967 6.2670 6.2670 7.6767 7.6767 10.4041 10.4041 11.9345 11.9345 13.5224 13.5224 16.9769 16.9769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778-0.4950 ( 1500 PWs) bands (ev): -12.7591 -12.7591 -8.1051 -8.1051 0.1127 0.1127 1.2008 1.2008 1.5892 1.5892 2.6108 2.6108 3.2387 3.2387 4.0386 4.0386 4.7686 4.7686 5.1718 5.1718 5.9955 5.9955 7.7831 7.7831 11.2315 11.2315 12.7700 12.7700 12.9603 12.9603 16.1104 16.1104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778-0.3629 ( 1497 PWs) bands (ev): -12.9261 -12.9261 -7.6153 -7.6153 0.0038 0.0038 1.1404 1.1404 1.4861 1.4861 2.6214 2.6214 2.9455 2.9455 3.2754 3.2754 4.0545 4.0545 5.1807 5.1807 6.6071 6.6071 8.0975 8.0975 11.4698 11.4698 13.3963 13.3963 14.4324 14.4324 15.5240 15.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1778-0.2308 ( 1501 PWs) bands (ev): -13.1215 -13.1215 -6.9621 -6.9621 0.1176 0.1176 1.0346 1.0346 1.3631 1.3631 1.5377 1.5377 2.7372 2.7372 3.1012 3.1012 3.8174 3.8174 5.1198 5.1198 7.2117 7.2117 8.4079 8.4079 10.8984 10.8984 14.5093 14.5093 14.8937 14.8937 16.8928 16.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053-0.1317 ( 1496 PWs) bands (ev): -13.1754 -13.1754 -6.6022 -6.6022 0.3462 0.3462 0.4899 0.4899 1.2014 1.2014 1.3843 1.3843 2.7190 2.7190 3.0508 3.0508 3.8798 3.8798 4.9156 4.9156 7.1969 7.1969 8.4536 8.4536 11.1862 11.1862 14.7839 14.7839 14.8873 14.8873 17.9691 17.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053 0.0005 ( 1500 PWs) bands (ev): -13.1365 -13.1365 -6.7874 -6.7874 -0.0491 -0.0491 0.9062 0.9062 1.2789 1.2789 1.8028 1.8028 2.7444 2.7444 3.1182 3.1182 3.8500 3.8500 5.0160 5.0160 6.9002 6.9002 8.1347 8.1347 11.2607 11.2607 14.3950 14.3950 15.2323 15.2323 18.4222 18.4222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053 0.1326 ( 1491 PWs) bands (ev): -13.0053 -13.0053 -7.3009 -7.3009 -0.0842 -0.0842 1.1224 1.1224 1.4524 1.4524 2.4223 2.4223 3.0067 3.0067 3.4141 3.4141 3.9850 3.9850 5.0877 5.0877 6.3101 6.3101 7.6933 7.6933 11.5529 11.5529 13.2337 13.2337 15.7299 15.7299 16.8732 16.8732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053 0.2647 ( 1494 PWs) bands (ev): -12.8438 -12.8438 -7.8217 -7.8217 0.0924 0.0924 1.2134 1.2134 1.7332 1.7332 2.6113 2.6113 3.1327 3.1327 3.4242 3.4242 4.8855 4.8855 5.0856 5.0856 6.0900 6.0900 7.3933 7.3933 11.5706 11.5706 12.0881 12.0881 14.4232 14.4232 16.9195 16.9195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053-0.6601 ( 1490 PWs) bands (ev): -12.7546 -12.7546 -8.0648 -8.0648 0.1618 0.1618 1.2560 1.2560 1.9338 1.9338 2.7609 2.7609 3.0450 3.0450 3.3642 3.3642 4.9393 4.9393 5.3974 5.3974 6.2391 6.2391 7.4275 7.4275 10.9288 10.9288 12.3106 12.3106 13.2892 13.2892 16.8364 16.8364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053-0.5280 ( 1488 PWs) bands (ev): -12.8085 -12.8085 -7.8985 -7.8985 0.0361 0.0361 1.2591 1.2591 1.7466 1.7466 2.7644 2.7644 3.0192 3.0192 3.6634 3.6634 4.7859 4.7859 5.1642 5.1642 5.7563 5.7563 7.7556 7.7556 11.5972 11.5972 12.7145 12.7145 13.2557 13.2557 16.1213 16.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053-0.3959 ( 1499 PWs) bands (ev): -12.9605 -12.9605 -7.4143 -7.4143 -0.1386 -0.1386 1.2287 1.2287 1.4792 1.4792 2.6694 2.6694 2.9196 2.9196 3.4140 3.4140 4.1162 4.1162 4.8134 4.8134 6.1537 6.1537 8.1813 8.1813 12.0283 12.0283 13.2109 13.2109 14.6744 14.6744 15.5786 15.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3053-0.2638 ( 1494 PWs) bands (ev): -13.1075 -13.1075 -6.8747 -6.8747 -0.0954 -0.0954 1.1863 1.1863 1.2455 1.2455 1.7538 1.7538 2.7565 2.7565 3.0703 3.0703 3.9452 3.9452 4.8394 4.8394 6.8466 6.8466 8.4707 8.4707 11.5276 11.5276 14.4172 14.4172 14.7766 14.7766 17.0340 17.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328-0.1646 ( 1495 PWs) bands (ev): -13.1752 -13.1752 -6.5071 -6.5071 0.0982 0.0982 0.6533 0.6533 1.2750 1.2750 1.4330 1.4330 2.7841 2.7841 2.9843 2.9843 3.9011 3.9011 4.8141 4.8141 7.1135 7.1135 8.4879 8.4879 11.4005 11.4005 14.1563 14.1563 14.8367 14.8367 17.6487 17.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328-0.0325 ( 1497 PWs) bands (ev): -13.0841 -13.0841 -6.8752 -6.8752 0.1379 0.1379 0.8931 0.8931 1.3354 1.3354 1.5730 1.5730 2.7133 2.7133 3.0870 3.0870 3.9813 3.9813 5.0717 5.0717 7.1087 7.1087 8.0333 8.0333 11.4224 11.4224 14.4142 14.4142 14.5967 14.5967 17.9029 17.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328 0.0996 ( 1494 PWs) bands (ev): -12.9133 -12.9133 -7.4781 -7.4781 0.0127 0.0127 1.1196 1.1196 1.4046 1.4046 2.3720 2.3720 2.9523 2.9523 3.3765 3.3765 4.1374 4.1374 5.3066 5.3066 6.5964 6.5964 7.4277 7.4277 11.8287 11.8287 13.3899 13.3899 15.0742 15.0742 16.5498 16.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328 0.2317 ( 1488 PWs) bands (ev): -12.7510 -12.7510 -7.9717 -7.9717 0.1560 0.1560 1.1680 1.1680 1.5159 1.5159 2.4760 2.4760 3.1857 3.1857 4.1001 4.1001 4.6229 4.6229 5.3044 5.3044 6.1693 6.1693 7.1116 7.1116 11.8957 11.8957 12.4481 12.4481 14.0785 14.0785 16.1833 16.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328-0.6930 ( 1487 PWs) bands (ev): -12.7122 -12.7122 -8.0974 -8.0974 0.2753 0.2753 1.1928 1.1928 1.7194 1.7194 2.4965 2.4965 3.1732 3.1732 3.8608 3.8608 4.9285 4.9285 5.3035 5.3035 6.2823 6.2823 7.2974 7.2974 11.0589 11.0589 12.7496 12.7496 13.0276 13.0276 16.3715 16.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328-0.5609 ( 1489 PWs) bands (ev): -12.8314 -12.8314 -7.7829 -7.7829 0.1186 0.1186 1.2411 1.2411 1.8427 1.8427 2.5421 2.5421 3.0511 3.0511 3.5743 3.5743 4.5593 4.5593 5.2792 5.2792 5.8825 5.8825 7.7551 7.7551 11.5630 11.5630 12.3005 12.3005 13.8909 13.8909 15.8348 15.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328-0.4288 ( 1488 PWs) bands (ev): -13.0145 -13.0145 -7.1908 -7.1908 -0.1908 -0.1908 1.2349 1.2349 1.6344 1.6344 2.6403 2.6403 2.8230 2.8230 3.5294 3.5294 3.9871 3.9871 4.5345 4.5345 6.1220 6.1220 8.2489 8.2489 11.9790 11.9790 12.9654 12.9654 14.7442 14.7442 15.6839 15.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4328-0.2967 ( 1496 PWs) bands (ev): -13.1491 -13.1491 -6.6438 -6.6438 -0.3119 -0.3119 1.1281 1.1281 1.3570 1.3570 2.0290 2.0290 2.7850 2.7850 3.0686 3.0686 3.8314 3.8314 4.6206 4.6206 6.6285 6.6285 8.5577 8.5577 11.7079 11.7079 14.0365 14.0365 14.4648 14.4648 17.2486 17.2486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.0658 ( 1494 PWs) bands (ev): -13.2386 -13.2386 -6.2726 -6.2726 -0.2275 -0.2275 0.8325 0.8325 1.2984 1.2984 1.6564 1.6564 2.7991 2.7991 3.0347 3.0347 3.6646 3.6646 4.7159 4.7159 7.0810 7.0810 8.5829 8.5829 11.2279 11.2279 13.7661 13.7661 14.6598 14.6598 17.9626 17.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.1979 ( 1496 PWs) bands (ev): -13.1103 -13.1103 -6.7986 -6.7986 0.2537 0.2537 0.7806 0.7806 1.3722 1.3722 1.5679 1.5679 2.8406 2.8406 3.0614 3.0614 3.8099 3.8099 5.1010 5.1010 7.2670 7.2670 8.1185 8.1185 11.1415 11.1415 13.9518 13.9518 14.4833 14.4833 17.8855 17.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.3300 ( 1489 PWs) bands (ev): -12.8830 -12.8830 -7.5637 -7.5637 0.0610 0.0610 1.1104 1.1104 1.5625 1.5625 2.4241 2.4241 2.8848 2.8848 3.2183 3.2183 4.0775 4.0775 5.4792 5.4792 6.9608 6.9608 7.4202 7.4202 11.5304 11.5304 13.5205 13.5205 14.4404 14.4404 16.1518 16.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.4621 ( 1490 PWs) bands (ev): -12.6737 -12.6737 -8.1467 -8.1467 0.0978 0.0978 1.1743 1.1743 1.6081 1.6081 2.5616 2.5616 3.2561 3.2561 4.0339 4.0339 4.5720 4.5720 5.5176 5.5176 6.4386 6.4386 7.0522 7.0522 11.7326 11.7326 12.7173 12.7173 13.7625 13.7625 15.5056 15.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.4626 ( 1494 PWs) bands (ev): -12.6409 -12.6409 -8.2547 -8.2547 0.3016 0.3016 1.1795 1.1795 1.5836 1.5836 2.4933 2.4933 3.2539 3.2539 4.3797 4.3797 4.9521 4.9521 5.1269 5.1269 6.3813 6.3813 7.3131 7.3131 10.9337 10.9337 12.3818 12.3818 13.4750 13.4750 15.9851 15.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.3305 ( 1489 PWs) bands (ev): -12.8171 -12.8171 -7.8276 -7.8276 0.3593 0.3593 1.1421 1.1421 1.5979 1.5979 2.4772 2.4772 3.1108 3.1108 3.8670 3.8670 4.4214 4.4214 5.3022 5.3022 6.1239 6.1239 7.8185 7.8185 10.9127 10.9127 12.2533 12.2533 14.4510 14.4510 15.7604 15.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.1984 ( 1494 PWs) bands (ev): -13.0568 -13.0568 -7.0826 -7.0826 -0.0340 -0.0340 1.1883 1.1883 1.6129 1.6129 2.4359 2.4359 2.9881 2.9881 3.4200 3.4200 3.9423 3.9423 4.4810 4.4810 6.3579 6.3579 8.3181 8.3181 11.2106 11.2106 13.0799 13.0799 14.7340 14.7340 16.1223 16.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.0663 ( 1497 PWs) bands (ev): -13.2190 -13.2190 -6.4029 -6.4029 -0.4314 -0.4314 1.1414 1.1414 1.4336 1.4336 2.2443 2.2443 2.6714 2.6714 3.2357 3.2357 3.5122 3.5122 4.4456 4.4456 6.6893 6.6893 8.6309 8.6309 11.3840 11.3840 13.7820 13.7820 14.3502 14.3502 17.5040 17.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.0329 ( 1496 PWs) bands (ev): -13.3253 -13.3253 -6.0320 -6.0320 -0.5039 -0.5039 0.9873 0.9873 1.3180 1.3180 2.0041 2.0041 2.7327 2.7327 3.0531 3.0531 3.4422 3.4422 4.4486 4.4486 7.1210 7.1210 8.6686 8.6686 10.9485 10.9485 14.0337 14.0337 14.5368 14.5368 18.1429 18.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.1650 ( 1495 PWs) bands (ev): -13.1972 -13.1972 -6.6040 -6.6040 0.1736 0.1736 0.7750 0.7750 1.3250 1.3250 1.8097 1.8097 2.8809 2.8809 3.1346 3.1346 3.6094 3.6094 4.8536 4.8536 7.2677 7.2677 8.3648 8.3648 10.7150 10.7150 14.1168 14.1168 14.4023 14.4023 17.7413 17.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.2971 ( 1491 PWs) bands (ev): -12.9349 -12.9349 -7.5105 -7.5105 0.1714 0.1714 1.1337 1.1337 1.6528 1.6528 2.2050 2.2050 3.0261 3.0261 3.3120 3.3120 3.8145 3.8145 5.3811 5.3811 7.0749 7.0749 7.8351 7.8351 10.8040 10.8040 13.5280 13.5280 14.5060 14.5060 15.9499 15.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.4292 ( 1487 PWs) bands (ev): -12.6609 -12.6609 -8.2411 -8.2411 0.0510 0.0510 1.1957 1.1957 1.8331 1.8331 2.8052 2.8052 3.2071 3.2071 3.6752 3.6752 4.4405 4.4405 5.5830 5.5830 6.8238 6.8238 7.2589 7.2589 11.2724 11.2724 12.5256 12.5256 13.6447 13.6447 15.5238 15.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.4955 ( 1494 PWs) bands (ev): -12.5799 -12.5799 -8.4423 -8.4423 0.1266 0.1266 1.2246 1.2246 1.8354 1.8354 2.6733 2.6733 3.2216 3.2216 4.2362 4.2362 4.9328 4.9328 5.2320 5.2320 6.6702 6.6702 7.3625 7.3625 10.8096 10.8096 12.2948 12.2948 13.1826 13.1826 16.0764 16.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.3634 ( 1488 PWs) bands (ev): -12.7731 -12.7731 -8.0017 -8.0017 0.3355 0.3355 1.1925 1.1925 1.6295 1.6295 2.5017 2.5017 3.1003 3.1003 4.0043 4.0043 4.4142 4.4142 5.3493 5.3493 6.3771 6.3771 7.8815 7.8815 10.4488 10.4488 12.3240 12.3240 14.4543 14.4543 16.0275 16.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.2313 ( 1495 PWs) bands (ev): -13.0653 -13.0653 -7.1536 -7.1536 0.2652 0.2652 1.0349 1.0349 1.4651 1.4651 2.4611 2.4611 2.8921 2.8921 3.4797 3.4797 3.9420 3.9420 4.6111 4.6111 6.6377 6.6377 8.3735 8.3735 10.5087 10.5087 13.2691 13.2691 14.9928 14.9928 16.3812 16.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.0992 ( 1500 PWs) bands (ev): -13.2766 -13.2766 -6.3022 -6.3022 -0.3701 -0.3701 1.0825 1.0825 1.4083 1.4083 2.3693 2.3693 2.8162 2.8162 3.1121 3.1121 3.3560 3.3560 4.3382 4.3382 6.8993 6.8993 8.6535 8.6535 10.8867 10.8867 13.9378 13.9378 14.5599 14.5599 17.6973 17.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.0000 ( 1499 PWs) bands (ev): -13.3855 -13.3855 -5.9322 -5.9322 -0.6250 -0.6250 0.9973 0.9973 1.3088 1.3088 2.3108 2.3108 2.7670 2.7670 3.0130 3.0130 3.2944 3.2944 4.2926 4.2926 7.1005 7.1005 8.7064 8.7064 10.7190 10.7190 14.2765 14.2765 14.9573 14.9573 18.3416 18.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.1321 ( 1498 PWs) bands (ev): -13.2908 -13.2908 -6.4022 -6.4022 -0.1301 -0.1301 0.9148 0.9148 1.3344 1.3344 2.2184 2.2184 2.7538 2.7538 3.1841 3.1841 3.5709 3.5709 4.4376 4.4376 7.0760 7.0760 8.6006 8.6006 10.4789 10.4789 14.1165 14.1165 15.0450 15.0450 17.7289 17.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.2642 ( 1492 PWs) bands (ev): -13.0346 -13.0346 -7.3546 -7.3546 0.3368 0.3368 1.0782 1.0782 1.4848 1.4848 2.2668 2.2668 2.9648 2.9648 3.4284 3.4284 3.9161 3.9161 4.9936 4.9936 6.8954 6.8954 8.3214 8.3214 10.1605 10.1605 13.4253 13.4253 15.1132 15.1132 16.1961 16.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.3963 ( 1495 PWs) bands (ev): -12.7223 -12.7223 -8.2027 -8.2027 0.1571 0.1571 1.2210 1.2210 1.8840 1.8840 2.6441 2.6441 3.1092 3.1092 3.8373 3.8373 4.3757 4.3757 5.5015 5.5015 6.6869 6.6869 7.8288 7.8288 10.4310 10.4310 12.3509 12.3509 13.7983 13.7983 16.2901 16.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.5284 ( 1492 PWs) bands (ev): -12.5674 -12.5674 -8.5506 -8.5506 0.0667 0.0667 1.2312 1.2312 1.9680 1.9680 2.9169 2.9169 3.1545 3.1545 3.9853 3.9853 4.9492 4.9492 5.2745 5.2745 6.9032 6.9032 7.4929 7.4929 10.6770 10.6770 12.1710 12.1710 12.6553 12.6553 16.6196 16.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.3963 ( 1495 PWs) bands (ev): -12.7223 -12.7223 -8.2027 -8.2027 0.1571 0.1571 1.2210 1.2210 1.8840 1.8840 2.6441 2.6441 3.1092 3.1092 3.8373 3.8373 4.3757 4.3757 5.5015 5.5015 6.6869 6.6869 7.8288 7.8288 10.4310 10.4310 12.3509 12.3509 13.7983 13.7983 16.2901 16.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.2642 ( 1492 PWs) bands (ev): -13.0346 -13.0346 -7.3546 -7.3546 0.3368 0.3368 1.0782 1.0782 1.4848 1.4848 2.2668 2.2668 2.9648 2.9648 3.4284 3.4284 3.9161 3.9161 4.9936 4.9936 6.8954 6.8954 8.3214 8.3214 10.1605 10.1605 13.4253 13.4253 15.1132 15.1132 16.1961 16.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.1321 ( 1498 PWs) bands (ev): -13.2908 -13.2908 -6.4022 -6.4022 -0.1301 -0.1301 0.9148 0.9148 1.3344 1.3344 2.2184 2.2184 2.7538 2.7538 3.1841 3.1841 3.5709 3.5709 4.4376 4.4376 7.0760 7.0760 8.6006 8.6006 10.4789 10.4789 14.1165 14.1165 15.0450 15.0450 17.7289 17.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.0329 ( 1492 PWs) bands (ev): -13.3870 -13.3870 -6.0369 -6.0369 -0.5366 -0.5366 0.9258 0.9258 1.2696 1.2696 2.0548 2.0548 2.7645 2.7645 3.0985 3.0985 3.5008 3.5008 4.5139 4.5139 7.0016 7.0016 8.6868 8.6868 10.5013 10.5013 14.3806 14.3806 15.3975 15.3975 18.7206 18.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772 0.0992 ( 1486 PWs) bands (ev): -13.3387 -13.3387 -6.3093 -6.3093 -0.3900 -0.3900 1.0381 1.0381 1.3336 1.3336 2.3646 2.3646 2.9079 2.9079 3.1434 3.1434 3.4845 3.4845 4.3423 4.3423 6.7886 6.7886 8.6677 8.6677 10.4262 10.4262 14.0417 14.0417 15.7767 15.7767 17.9547 17.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772 0.2313 ( 1496 PWs) bands (ev): -13.1215 -13.1215 -7.1840 -7.1840 0.2586 0.2586 1.0455 1.0455 1.4372 1.4372 2.4263 2.4263 3.0032 3.0032 3.4347 3.4347 4.0394 4.0394 4.6292 4.6292 6.5985 6.5985 8.4981 8.4981 9.9625 9.9625 13.2965 13.2965 15.6386 15.6386 16.8642 16.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772 0.3634 ( 1498 PWs) bands (ev): -12.8178 -12.8178 -8.0579 -8.0579 0.3574 0.3574 1.1593 1.1593 1.6988 1.6988 2.4737 2.4737 3.1391 3.1391 3.9790 3.9790 4.4941 4.4941 5.3250 5.3250 6.4534 6.4534 8.1667 8.1667 9.7727 9.7727 12.2601 12.2601 14.1448 14.1448 17.1234 17.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.5613 ( 1497 PWs) bands (ev): -12.6134 -12.6134 -8.5180 -8.5180 0.1747 0.1747 1.1840 1.1840 1.9003 1.9003 2.6501 2.6501 3.2217 3.2217 4.2772 4.2772 4.9708 4.9708 5.1896 5.1896 6.7797 6.7797 7.7384 7.7384 10.2228 10.2228 11.9284 11.9284 12.8530 12.8530 16.8246 16.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.4292 ( 1492 PWs) bands (ev): -12.6954 -12.6954 -8.3170 -8.3170 0.1052 0.1052 1.1585 1.1585 1.8827 1.8827 2.7923 2.7923 3.2122 3.2122 3.7417 3.7417 4.3635 4.3635 5.5425 5.5425 6.9447 6.9447 7.6784 7.6784 10.6911 10.6911 12.2651 12.2651 13.1768 13.1768 16.1440 16.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.2971 ( 1495 PWs) bands (ev): -12.9803 -12.9803 -7.5684 -7.5684 0.2120 0.2120 1.1018 1.1018 1.6958 1.6958 2.2336 2.2336 3.0261 3.0261 3.2846 3.2846 3.7761 3.7761 5.4218 5.4218 7.1697 7.1697 8.1195 8.1195 10.2081 10.2081 13.5036 13.5036 14.7538 14.7538 15.7878 15.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.1650 ( 1489 PWs) bands (ev): -13.2531 -13.2531 -6.6346 -6.6346 0.1641 0.1641 0.7800 0.7800 1.2848 1.2848 1.8571 1.8571 2.8565 2.8565 3.1522 3.1522 3.6160 3.6160 4.9598 4.9598 7.2229 7.2229 8.4937 8.4937 10.2139 10.2139 14.2894 14.2894 15.2016 15.2016 17.3659 17.3659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755-0.0987 ( 1492 PWs) bands (ev): -13.2176 -13.2176 -6.5110 -6.5110 0.1372 0.1372 0.5586 0.5586 1.0975 1.0975 1.4603 1.4603 2.7254 2.7254 3.0675 3.0675 3.7209 3.7209 5.4951 5.4951 7.2400 7.2400 8.3769 8.3769 10.9760 10.9760 13.6373 13.6373 14.8517 14.8517 19.0851 19.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755 0.0334 ( 1495 PWs) bands (ev): -13.2058 -13.2058 -6.6015 -6.6015 -0.2979 -0.2979 0.9268 0.9268 1.2527 1.2527 2.0128 2.0128 2.8005 2.8005 3.1357 3.1357 3.6545 3.6545 5.1487 5.1487 6.8076 6.8076 8.4065 8.4065 11.1070 11.1070 13.9031 13.9031 14.5640 14.5640 18.3552 18.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755 0.1655 ( 1497 PWs) bands (ev): -13.0745 -13.0745 -7.1488 -7.1488 -0.1715 -0.1715 1.1261 1.1261 1.5215 1.5215 2.5955 2.5955 2.8984 2.8984 3.3517 3.3517 4.0226 4.0226 4.7484 4.7484 6.2612 6.2612 8.3695 8.3695 11.2219 11.2219 13.0935 13.0935 15.0466 15.0466 16.5335 16.5335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755 0.2976 ( 1500 PWs) bands (ev): -12.8797 -12.8797 -7.7765 -7.7765 0.1140 0.1140 1.2136 1.2136 1.7880 1.7880 2.6756 2.6756 3.1073 3.1073 3.3381 3.3381 4.5019 4.5019 5.1861 5.1861 5.9400 5.9400 8.3152 8.3152 10.9438 10.9438 12.1871 12.1871 14.6353 14.6353 16.1257 16.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755-0.6271 ( 1500 PWs) bands (ev): -12.7365 -12.7365 -8.1419 -8.1419 0.2273 0.2273 1.2157 1.2157 1.7281 1.7281 2.5755 2.5755 3.3004 3.3004 3.7234 3.7234 4.7091 4.7091 5.1934 5.1934 6.2092 6.2092 8.1975 8.1975 10.6218 10.6218 12.2782 12.2782 13.6787 13.6787 15.9172 15.9172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755-0.4950 ( 1502 PWs) bands (ev): -12.7566 -12.7566 -8.0567 -8.0567 0.1165 0.1165 1.1696 1.1696 1.5304 1.5304 2.5356 2.5356 3.2778 3.2778 3.9982 3.9982 4.6641 4.6641 5.1742 5.1742 5.9569 5.9569 8.0510 8.0510 11.4569 11.4569 13.0049 13.0049 13.3576 13.3576 14.9994 14.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755-0.3629 ( 1493 PWs) bands (ev): -12.9204 -12.9204 -7.5706 -7.5706 0.0022 0.0022 1.0684 1.0684 1.4037 1.4037 2.4946 2.4946 2.9968 2.9968 3.3479 3.3479 3.9449 3.9449 5.5098 5.5098 6.5722 6.5722 8.0512 8.0512 11.7775 11.7775 13.4421 13.4421 13.9721 13.9721 15.3044 15.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0755-0.2308 ( 1498 PWs) bands (ev): -13.1073 -13.1073 -6.9374 -6.9374 0.1230 0.1230 0.9064 0.9064 1.3145 1.3145 1.5175 1.5175 2.6888 2.6888 3.1194 3.1194 3.7996 3.7996 5.6331 5.6331 7.1740 7.1740 8.2210 8.2210 11.2229 11.2229 13.5673 13.5673 14.5397 14.5397 17.3985 17.3985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030-0.1317 ( 1495 PWs) bands (ev): -13.1728 -13.1728 -6.6046 -6.6046 0.3366 0.3366 0.4898 0.4898 1.1245 1.1245 1.3356 1.3356 2.6867 2.6867 3.0691 3.0691 3.8463 3.8463 5.3485 5.3485 7.1840 7.1840 8.3621 8.3621 11.3220 11.3220 13.7278 13.7278 14.9035 14.9035 18.6856 18.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030 0.0005 ( 1497 PWs) bands (ev): -13.1300 -13.1300 -6.8005 -6.8005 -0.0681 -0.0681 0.9097 0.9097 1.2179 1.2179 1.7793 1.7793 2.7200 2.7200 3.1315 3.1315 3.8179 3.8179 5.3548 5.3548 6.9023 6.9023 8.1293 8.1293 11.3875 11.3875 14.0289 14.0289 14.5918 14.5918 18.5047 18.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030 0.1326 ( 1495 PWs) bands (ev): -12.9975 -12.9975 -7.3136 -7.3136 -0.1034 -0.1034 1.1111 1.1111 1.3953 1.3953 2.4241 2.4241 3.0221 3.0221 3.4687 3.4687 3.9248 3.9248 5.1806 5.1806 6.3015 6.3015 7.8898 7.8898 11.6933 11.6933 13.1676 13.1676 15.0038 15.0038 16.5703 16.5703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030 0.2647 ( 1498 PWs) bands (ev): -12.8385 -12.8385 -7.8258 -7.8258 0.0727 0.0727 1.2098 1.2098 1.6925 1.6925 2.5975 2.5975 3.2037 3.2037 3.4300 3.4300 4.7749 4.7749 5.0982 5.0982 5.9349 5.9349 7.8264 7.8264 11.6153 11.6153 12.1841 12.1841 14.3933 14.3933 16.1481 16.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030-0.6601 ( 1499 PWs) bands (ev): -12.7551 -12.7551 -8.0563 -8.0563 0.1504 0.1504 1.2486 1.2486 1.9031 1.9031 2.7729 2.7729 3.0751 3.0751 3.3645 3.3645 4.7635 4.7635 5.3070 5.3070 6.1800 6.1800 7.8974 7.8974 10.9040 10.9040 12.5528 12.5528 13.3280 13.3280 16.1967 16.1967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030-0.5280 ( 1498 PWs) bands (ev): -12.8136 -12.8136 -7.8801 -7.8801 0.0357 0.0357 1.2343 1.2343 1.7028 1.7028 2.7346 2.7346 3.0481 3.0481 3.6527 3.6527 4.7094 4.7094 5.1447 5.1447 5.7472 5.7472 8.0352 8.0352 11.6119 11.6119 12.7720 12.7720 13.5132 13.5132 15.4099 15.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030-0.3959 ( 1497 PWs) bands (ev): -12.9658 -12.9658 -7.3940 -7.3940 -0.1342 -0.1342 1.1753 1.1753 1.4018 1.4018 2.5816 2.5816 2.9730 2.9730 3.5241 3.5241 3.9564 3.9564 5.0275 5.0275 6.1780 6.1780 8.2353 8.2353 12.1383 12.1383 13.1772 13.1772 14.2986 14.2986 15.3904 15.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030-0.2638 ( 1500 PWs) bands (ev): -13.1095 -13.1095 -6.8623 -6.8623 -0.0852 -0.0852 1.0439 1.0439 1.1944 1.1944 1.7888 1.7888 2.7383 2.7383 3.0939 3.0939 3.8741 3.8741 5.2297 5.2297 6.8484 6.8484 8.3953 8.3953 11.6586 11.6586 13.7354 13.7354 14.4754 14.4754 17.3115 17.3115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305-0.1646 ( 1495 PWs) bands (ev): -13.1752 -13.1752 -6.5071 -6.5071 0.0982 0.0982 0.6533 0.6533 1.2750 1.2750 1.4330 1.4330 2.7841 2.7841 2.9843 2.9843 3.9011 3.9011 4.8141 4.8141 7.1135 7.1135 8.4879 8.4879 11.4005 11.4005 14.1563 14.1563 14.8367 14.8367 17.6487 17.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305-0.0325 ( 1497 PWs) bands (ev): -13.0841 -13.0841 -6.8752 -6.8752 0.1379 0.1379 0.8931 0.8931 1.3354 1.3354 1.5730 1.5730 2.7133 2.7133 3.0870 3.0870 3.9813 3.9813 5.0717 5.0717 7.1087 7.1087 8.0333 8.0333 11.4224 11.4224 14.4142 14.4142 14.5967 14.5967 17.9029 17.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305 0.0996 ( 1494 PWs) bands (ev): -12.9133 -12.9133 -7.4781 -7.4781 0.0127 0.0127 1.1196 1.1196 1.4046 1.4046 2.3720 2.3720 2.9523 2.9523 3.3765 3.3765 4.1374 4.1374 5.3066 5.3066 6.5964 6.5964 7.4277 7.4277 11.8287 11.8287 13.3899 13.3899 15.0742 15.0742 16.5498 16.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305 0.2317 ( 1488 PWs) bands (ev): -12.7510 -12.7510 -7.9717 -7.9717 0.1560 0.1560 1.1680 1.1680 1.5159 1.5159 2.4760 2.4760 3.1857 3.1857 4.1001 4.1001 4.6229 4.6229 5.3044 5.3044 6.1693 6.1693 7.1116 7.1116 11.8957 11.8957 12.4481 12.4481 14.0785 14.0785 16.1833 16.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305-0.6930 ( 1487 PWs) bands (ev): -12.7122 -12.7122 -8.0974 -8.0974 0.2753 0.2753 1.1928 1.1928 1.7194 1.7194 2.4965 2.4965 3.1732 3.1732 3.8608 3.8608 4.9285 4.9285 5.3035 5.3035 6.2823 6.2823 7.2974 7.2974 11.0589 11.0589 12.7496 12.7496 13.0276 13.0276 16.3715 16.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305-0.5609 ( 1489 PWs) bands (ev): -12.8314 -12.8314 -7.7829 -7.7829 0.1186 0.1186 1.2411 1.2411 1.8427 1.8427 2.5421 2.5421 3.0511 3.0511 3.5743 3.5743 4.5593 4.5593 5.2792 5.2792 5.8825 5.8825 7.7551 7.7551 11.5630 11.5630 12.3005 12.3005 13.8909 13.8909 15.8348 15.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305-0.4288 ( 1488 PWs) bands (ev): -13.0145 -13.0145 -7.1908 -7.1908 -0.1908 -0.1908 1.2349 1.2349 1.6344 1.6344 2.6403 2.6403 2.8230 2.8230 3.5294 3.5294 3.9871 3.9871 4.5345 4.5345 6.1220 6.1220 8.2489 8.2489 11.9790 11.9790 12.9654 12.9654 14.7442 14.7442 15.6839 15.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3305-0.2967 ( 1496 PWs) bands (ev): -13.1491 -13.1491 -6.6438 -6.6438 -0.3119 -0.3119 1.1281 1.1281 1.3570 1.3570 2.0290 2.0290 2.7850 2.7850 3.0686 3.0686 3.8314 3.8314 4.6206 4.6206 6.6285 6.6285 8.5577 8.5577 11.7079 11.7079 14.0365 14.0365 14.4648 14.4648 17.2486 17.2486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580-0.1975 ( 1498 PWs) bands (ev): -13.2223 -13.2223 -6.2692 -6.2692 -0.2480 -0.2480 0.8608 0.8608 1.3877 1.3877 1.7344 1.7344 2.7935 2.7935 3.0261 3.0261 3.7748 3.7748 4.3519 4.3519 6.9442 6.9442 8.6534 8.6534 11.2353 11.2353 14.2791 14.2791 14.6529 14.6529 17.3458 17.3458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580-0.0654 ( 1499 PWs) bands (ev): -13.0974 -13.0974 -6.7847 -6.7847 0.2435 0.2435 0.7807 0.7807 1.3802 1.3802 1.6717 1.6717 2.8608 2.8608 3.0639 3.0639 4.0201 4.0201 4.6215 4.6215 7.1948 7.1948 8.1442 8.1442 11.0935 11.0935 14.4614 14.4614 14.6441 14.6441 17.3493 17.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 0.0667 ( 1487 PWs) bands (ev): -12.8737 -12.8737 -7.5434 -7.5434 0.0489 0.0489 1.1248 1.1248 1.6045 1.6045 2.4128 2.4128 2.8982 2.8982 3.2200 3.2200 4.3758 4.3758 5.0543 5.0543 6.9210 6.9210 7.3250 7.3250 11.4511 11.4511 13.5374 13.5374 15.0748 15.0748 16.3875 16.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 0.1988 ( 1487 PWs) bands (ev): -12.6660 -12.6660 -8.1258 -8.1258 0.0851 0.0851 1.1545 1.1545 1.6351 1.6351 2.6154 2.6154 3.2596 3.2596 4.0020 4.0020 4.8081 4.8081 5.4937 5.4937 6.4212 6.4212 6.6252 6.6252 11.7800 11.7800 12.5964 12.5964 13.8359 13.8359 16.0994 16.0994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580-0.7259 ( 1486 PWs) bands (ev): -12.6305 -12.6305 -8.2399 -8.2399 0.2978 0.2978 1.1602 1.1602 1.5583 1.5583 2.5723 2.5723 3.2457 3.2457 4.4116 4.4116 5.0969 5.0969 5.2476 5.2476 6.4803 6.4803 6.7096 6.7096 11.0055 11.0055 12.3494 12.3494 13.3031 13.3031 16.3016 16.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580-0.5938 ( 1479 PWs) bands (ev): -12.8020 -12.8020 -7.8221 -7.8221 0.3709 0.3709 1.1107 1.1107 1.5870 1.5870 2.5598 2.5598 3.0586 3.0586 3.9660 3.9660 4.4914 4.4914 5.3334 5.3334 6.1515 6.1515 7.4284 7.4284 10.9424 10.9424 12.2357 12.2357 14.2808 14.2808 15.9169 15.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580-0.4617 ( 1491 PWs) bands (ev): -13.0389 -13.0389 -7.0847 -7.0847 -0.0352 -0.0352 1.1727 1.1727 1.7045 1.7045 2.4700 2.4700 2.9768 2.9768 3.4373 3.4373 3.9825 3.9825 4.4316 4.4316 6.2615 6.2615 8.1590 8.1590 11.2485 11.2485 13.0711 13.0711 14.9147 14.9147 15.9553 15.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580-0.3296 ( 1498 PWs) bands (ev): -13.2008 -13.2008 -6.4068 -6.4068 -0.4413 -0.4413 1.1472 1.1472 1.6014 1.6014 2.3376 2.3376 2.5694 2.5694 3.2018 3.2018 3.5861 3.5861 4.2601 4.2601 6.5257 6.5257 8.6443 8.6443 11.4288 11.4288 13.9107 13.9107 14.5513 14.5513 17.1697 17.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.0329 ( 1498 PWs) bands (ev): -13.2844 -13.2844 -6.0247 -6.0247 -0.5166 -0.5166 0.9908 0.9908 1.4855 1.4855 2.1515 2.1515 2.6738 2.6738 3.0795 3.0795 3.3940 3.3940 4.2437 4.2437 6.7811 6.7811 8.7614 8.7614 11.1267 11.1267 14.0839 14.0839 14.4901 14.4901 17.5113 17.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.1650 ( 1502 PWs) bands (ev): -13.1604 -13.1604 -6.5819 -6.5819 0.1470 0.1470 0.7609 0.7609 1.3747 1.3747 1.9557 1.9557 2.9198 2.9198 3.1791 3.1791 3.7137 3.7137 4.4678 4.4678 7.0429 7.0429 8.3335 8.3335 10.8319 10.8319 14.2370 14.2370 14.5026 14.5026 17.3722 17.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.2971 ( 1492 PWs) bands (ev): -12.9045 -12.9045 -7.4738 -7.4738 0.1249 0.1249 1.1497 1.1497 1.6614 1.6614 2.2545 2.2545 3.0317 3.0317 3.3878 3.3878 4.1164 4.1164 4.9636 4.9636 7.0320 7.0320 7.5306 7.5306 10.8618 10.8618 13.5245 13.5245 14.8609 14.8609 16.2271 16.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.4292 ( 1503 PWs) bands (ev): -12.6365 -12.6365 -8.1958 -8.1958 -0.0033 -0.0033 1.1477 1.1477 1.9061 1.9061 2.8592 2.8592 3.3451 3.3451 3.5514 3.5514 4.8186 4.8186 5.5331 5.5331 6.5167 6.5167 6.8231 6.8231 11.3986 11.3986 12.4808 12.4808 13.8223 13.8223 15.8634 15.8634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.4955 ( 1500 PWs) bands (ev): -12.5553 -12.5553 -8.3991 -8.3991 0.0756 0.0756 1.1666 1.1666 1.8576 1.8576 2.7425 2.7425 3.3621 3.3621 4.1884 4.1884 5.1643 5.1643 5.4847 5.4847 6.3761 6.3761 6.7426 6.7426 10.9952 10.9952 12.3069 12.3069 13.1107 13.1107 16.1473 16.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.3634 ( 1487 PWs) bands (ev): -12.7413 -12.7413 -7.9710 -7.9710 0.3049 0.3049 1.1877 1.1877 1.5588 1.5588 2.5909 2.5909 3.1848 3.1848 4.1138 4.1138 4.4766 4.4766 5.3769 5.3769 6.4333 6.4333 7.2480 7.2480 10.5593 10.5593 12.3153 12.3153 14.3848 14.3848 15.8825 15.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.2313 ( 1486 PWs) bands (ev): -13.0268 -13.0268 -7.1377 -7.1377 0.2700 0.2700 0.9892 0.9892 1.4936 1.4936 2.5828 2.5828 2.8807 2.8807 3.6361 3.6361 3.9026 3.9026 4.5444 4.5444 6.5431 6.5431 8.0394 8.0394 10.6374 10.6374 13.2460 13.2460 14.9141 14.9141 16.1657 16.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.0992 ( 1496 PWs) bands (ev): -13.2351 -13.2351 -6.2971 -6.2971 -0.3773 -0.3773 1.0628 1.0628 1.6059 1.6059 2.4751 2.4751 2.8130 2.8130 3.0506 3.0506 3.3237 3.3237 4.2499 4.2499 6.6035 6.6035 8.6305 8.6305 11.0675 11.0675 13.8837 13.8837 14.5049 14.5049 17.2513 17.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.0000 ( 1504 PWs) bands (ev): -13.3263 -13.3263 -5.9237 -5.9237 -0.6154 -0.6154 1.0118 1.0118 1.4973 1.4973 2.4477 2.4477 2.6477 2.6477 2.9439 2.9439 3.1821 3.1821 4.2556 4.2556 6.8807 6.8807 8.7635 8.7635 11.0643 11.0643 14.0525 14.0525 14.4361 14.4361 17.6917 17.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.1321 ( 1497 PWs) bands (ev): -13.2339 -13.2339 -6.3820 -6.3820 -0.1313 -0.1313 0.9064 0.9064 1.4393 1.4393 2.3068 2.3068 2.7690 2.7690 3.1689 3.1689 3.4747 3.4747 4.3542 4.3542 6.9190 6.9190 8.5258 8.5258 10.8121 10.8121 14.0426 14.0426 14.4686 14.4686 17.4477 17.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.2642 ( 1494 PWs) bands (ev): -12.9847 -12.9847 -7.3136 -7.3136 0.3042 0.3042 1.0895 1.0895 1.4467 1.4467 2.3385 2.3385 3.0108 3.0108 3.5664 3.5664 3.8787 3.8787 4.8503 4.8503 6.8722 6.8722 7.9509 7.9509 10.4997 10.4997 13.4144 13.4144 14.8224 14.8224 16.2528 16.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.3963 ( 1490 PWs) bands (ev): -12.6824 -12.6824 -8.1433 -8.1433 0.0926 0.0926 1.2075 1.2075 1.8830 1.8830 2.6721 2.6721 3.2257 3.2257 3.8272 3.8272 4.4756 4.4756 5.5252 5.5252 6.5928 6.5928 7.2705 7.2705 10.8055 10.8055 12.3959 12.3959 14.0914 14.0914 15.8490 15.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.5284 ( 1504 PWs) bands (ev): -12.5332 -12.5332 -8.4826 -8.4826 -0.0054 -0.0054 1.1903 1.1903 1.9999 1.9999 2.9566 2.9566 3.3317 3.3317 3.8674 3.8674 5.0731 5.0731 5.4606 5.4606 6.7013 6.7013 6.8512 6.8512 11.0387 11.0387 12.5020 12.5020 12.7316 12.7316 16.1298 16.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.3963 ( 1490 PWs) bands (ev): -12.6824 -12.6824 -8.1433 -8.1433 0.0926 0.0926 1.2075 1.2075 1.8830 1.8830 2.6721 2.6721 3.2257 3.2257 3.8272 3.8272 4.4756 4.4756 5.5252 5.5252 6.5928 6.5928 7.2705 7.2705 10.8055 10.8055 12.3959 12.3959 14.0914 14.0914 15.8490 15.8490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.2642 ( 1494 PWs) bands (ev): -12.9847 -12.9847 -7.3136 -7.3136 0.3042 0.3042 1.0895 1.0895 1.4467 1.4467 2.3385 2.3385 3.0108 3.0108 3.5664 3.5664 3.8787 3.8787 4.8503 4.8503 6.8722 6.8722 7.9509 7.9509 10.4997 10.4997 13.4144 13.4144 14.8224 14.8224 16.2528 16.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.1321 ( 1497 PWs) bands (ev): -13.2339 -13.2339 -6.3820 -6.3820 -0.1313 -0.1313 0.9064 0.9064 1.4393 1.4393 2.3068 2.3068 2.7690 2.7690 3.1689 3.1689 3.4747 3.4747 4.3542 4.3542 6.9190 6.9190 8.5258 8.5258 10.8121 10.8121 14.0426 14.0426 14.4686 14.4686 17.4477 17.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.0329 ( 1496 PWs) bands (ev): -13.3253 -13.3253 -6.0320 -6.0320 -0.5039 -0.5039 0.9873 0.9873 1.3180 1.3180 2.0041 2.0041 2.7327 2.7327 3.0531 3.0531 3.4422 3.4422 4.4486 4.4486 7.1210 7.1210 8.6686 8.6686 10.9485 10.9485 14.0337 14.0337 14.5368 14.5368 18.1429 18.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796 0.0992 ( 1500 PWs) bands (ev): -13.2766 -13.2766 -6.3022 -6.3022 -0.3701 -0.3701 1.0825 1.0825 1.4083 1.4083 2.3693 2.3693 2.8162 2.8162 3.1121 3.1121 3.3560 3.3560 4.3382 4.3382 6.8993 6.8993 8.6535 8.6535 10.8867 10.8867 13.9378 13.9378 14.5599 14.5599 17.6973 17.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796 0.2313 ( 1495 PWs) bands (ev): -13.0653 -13.0653 -7.1536 -7.1536 0.2652 0.2652 1.0349 1.0349 1.4651 1.4651 2.4611 2.4611 2.8921 2.8921 3.4797 3.4797 3.9420 3.9420 4.6111 4.6111 6.6377 6.6377 8.3735 8.3735 10.5087 10.5087 13.2691 13.2691 14.9928 14.9928 16.3812 16.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796 0.3634 ( 1488 PWs) bands (ev): -12.7731 -12.7731 -8.0017 -8.0017 0.3355 0.3355 1.1925 1.1925 1.6295 1.6295 2.5017 2.5017 3.1003 3.1003 4.0043 4.0043 4.4142 4.4142 5.3493 5.3493 6.3771 6.3771 7.8815 7.8815 10.4488 10.4488 12.3240 12.3240 14.4543 14.4543 16.0275 16.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.5613 ( 1494 PWs) bands (ev): -12.5799 -12.5799 -8.4423 -8.4423 0.1266 0.1266 1.2246 1.2246 1.8354 1.8354 2.6733 2.6733 3.2216 3.2216 4.2362 4.2362 4.9328 4.9328 5.2320 5.2320 6.6702 6.6702 7.3625 7.3625 10.8096 10.8096 12.2948 12.2948 13.1826 13.1826 16.0764 16.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.4292 ( 1487 PWs) bands (ev): -12.6609 -12.6609 -8.2411 -8.2411 0.0510 0.0510 1.1957 1.1957 1.8331 1.8331 2.8052 2.8052 3.2071 3.2071 3.6752 3.6752 4.4405 4.4405 5.5830 5.5830 6.8238 6.8238 7.2589 7.2589 11.2724 11.2724 12.5256 12.5256 13.6447 13.6447 15.5238 15.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.2971 ( 1491 PWs) bands (ev): -12.9349 -12.9349 -7.5105 -7.5105 0.1714 0.1714 1.1337 1.1337 1.6528 1.6528 2.2050 2.2050 3.0261 3.0261 3.3120 3.3120 3.8145 3.8145 5.3811 5.3811 7.0749 7.0749 7.8351 7.8351 10.8040 10.8040 13.5280 13.5280 14.5060 14.5060 15.9499 15.9499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.1650 ( 1495 PWs) bands (ev): -13.1972 -13.1972 -6.6040 -6.6040 0.1736 0.1736 0.7750 0.7750 1.3250 1.3250 1.8097 1.8097 2.8809 2.8809 3.1346 3.1346 3.6094 3.6094 4.8536 4.8536 7.2677 7.2677 8.3648 8.3648 10.7150 10.7150 14.1168 14.1168 14.4023 14.4023 17.7413 17.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.0658 ( 1492 PWs) bands (ev): -13.2811 -13.2811 -6.2771 -6.2771 -0.2168 -0.2168 0.7711 0.7711 1.2084 1.2084 1.6318 1.6318 2.7797 2.7797 3.0763 3.0763 3.5863 3.5863 5.0527 5.0527 7.2552 7.2552 8.5174 8.5174 10.8433 10.8433 13.8289 13.8289 14.7102 14.7102 18.8392 18.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521 0.0663 ( 1496 PWs) bands (ev): -13.2656 -13.2656 -6.3935 -6.3935 -0.4293 -0.4293 1.0520 1.0520 1.3392 1.3392 2.1889 2.1889 2.7616 2.7616 3.1922 3.1922 3.5361 3.5361 4.6202 4.6202 6.8488 6.8488 8.6261 8.6261 10.9550 10.9550 13.9043 13.9043 14.5752 14.5752 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521 0.1984 ( 1500 PWs) bands (ev): -13.1016 -13.1016 -7.0838 -7.0838 -0.0330 -0.0330 1.1676 1.1676 1.5310 1.5310 2.4667 2.4667 3.0246 3.0246 3.2820 3.2820 4.0308 4.0308 4.4976 4.4976 6.4112 6.4112 8.5557 8.5557 10.7837 10.7837 13.1459 13.1459 15.0941 15.0941 16.4855 16.4855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521 0.3305 ( 1498 PWs) bands (ev): -12.8534 -12.8534 -7.8509 -7.8509 0.3381 0.3381 1.1689 1.1689 1.6145 1.6145 2.4742 2.4742 3.1824 3.1824 3.7041 3.7041 4.3941 4.3941 5.2467 5.2467 6.1225 6.1225 8.3164 8.3164 10.4973 10.4973 12.2470 12.2470 14.6734 14.6734 16.1189 16.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.5942 ( 1502 PWs) bands (ev): -12.6651 -12.6651 -8.3018 -8.3018 0.3035 0.3035 1.1749 1.1749 1.6456 1.6456 2.4760 2.4760 3.2661 3.2661 4.3222 4.3222 4.8316 4.8316 5.0352 5.0352 6.4012 6.4012 7.9471 7.9471 10.5761 10.5761 12.2179 12.2179 13.6138 13.6138 15.8806 15.8806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.4621 ( 1495 PWs) bands (ev): -12.6923 -12.6923 -8.2063 -8.2063 0.1244 0.1244 1.1506 1.1506 1.6321 1.6321 2.5530 2.5530 3.2670 3.2670 4.0741 4.0741 4.3888 4.3888 5.4036 5.4036 6.5242 6.5242 7.6711 7.6711 11.4138 11.4138 12.8337 12.8337 13.3820 13.3820 15.0694 15.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.3300 ( 1492 PWs) bands (ev): -12.9073 -12.9073 -7.6172 -7.6172 0.0932 0.0932 1.0625 1.0625 1.5610 1.5610 2.4780 2.4780 2.8604 2.8604 3.2308 3.2308 3.8714 3.8714 5.6720 5.6720 7.0563 7.0563 7.7687 7.7687 11.2883 11.2883 13.5455 13.5455 14.1074 14.1074 15.4873 15.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.1979 ( 1498 PWs) bands (ev): -13.1446 -13.1446 -6.8313 -6.8313 0.2717 0.2717 0.7903 0.7903 1.3090 1.3090 1.5277 1.5277 2.8060 2.8060 3.0922 3.0922 3.6732 3.6732 5.4786 5.4786 7.3816 7.3816 8.2037 8.2037 10.8320 10.8320 13.7943 13.7943 14.4986 14.4986 17.6078 17.6078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.1317 ( 1500 PWs) bands (ev): -13.1702 -13.1702 -6.6071 -6.6071 0.2896 0.2896 0.5447 0.5447 1.0148 1.0148 1.3099 1.3099 2.6655 2.6655 3.0874 3.0874 3.8412 3.8412 5.7614 5.7614 7.1673 7.1673 8.2682 8.2682 11.6188 11.6188 12.7259 12.7259 14.9051 14.9051 19.0935 19.0935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.2638 ( 1494 PWs) bands (ev): -13.1175 -13.1175 -6.8317 -6.8317 -0.0821 -0.0821 0.9038 0.9038 1.1719 1.1719 1.7777 1.7777 2.7162 2.7162 3.1315 3.1315 3.8282 3.8282 5.6093 5.6093 6.8759 6.8759 8.2477 8.2477 11.7791 11.7791 12.9756 12.9756 14.4922 14.4922 17.9720 17.9720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.3959 ( 1496 PWs) bands (ev): -12.9804 -12.9804 -7.3499 -7.3499 -0.1264 -0.1264 1.0900 1.0900 1.3568 1.3568 2.4759 2.4759 3.0294 3.0294 3.5872 3.5872 3.8418 3.8418 5.2075 5.2075 6.2306 6.2306 8.2457 8.2457 12.1438 12.1438 12.9375 12.9375 14.0657 14.0657 15.9959 15.9959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.5280 ( 1500 PWs) bands (ev): -12.8259 -12.8259 -7.8457 -7.8457 0.0437 0.0437 1.1969 1.1969 1.6661 1.6661 2.6537 2.6537 3.1577 3.1577 3.5577 3.5577 4.6592 4.6592 5.1042 5.1042 5.7723 5.7723 8.2974 8.2974 11.6242 11.6242 12.5625 12.5625 14.0142 14.0142 15.2026 15.2026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006-0.3968 ( 1492 PWs) bands (ev): -12.7555 -12.7555 -8.0479 -8.0479 0.1386 0.1386 1.2313 1.2313 1.8838 1.8838 2.8305 2.8305 3.0370 3.0370 3.4018 3.4018 4.5814 4.5814 5.2351 5.2351 6.1541 6.1541 8.3402 8.3402 10.8569 10.8569 13.0668 13.0668 13.0934 13.0934 15.6757 15.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269 0.0987 ( 1497 PWs) bands (ev): -13.1907 -13.1907 -6.5107 -6.5107 0.1363 0.1363 0.5799 0.5799 1.1152 1.1152 1.4294 1.4294 2.7380 2.7380 3.0364 3.0364 3.7920 3.7920 5.4136 5.4136 7.1852 7.1852 8.3747 8.3747 11.4607 11.4607 13.0975 13.0975 14.8400 14.8400 18.7547 18.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269 0.2308 ( 1496 PWs) bands (ev): -13.0918 -13.0918 -6.9013 -6.9013 0.1162 0.1162 0.8891 0.8891 1.2999 1.2999 1.5091 1.5091 2.6809 2.6809 3.1074 3.1074 3.8600 3.8600 5.6407 5.6407 7.1248 7.1248 8.0407 8.0407 11.5949 11.5949 13.2395 13.2395 14.5430 14.5430 18.0769 18.0769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269 0.3629 ( 1497 PWs) bands (ev): -12.9151 -12.9151 -7.5136 -7.5136 -0.0014 -0.0014 1.0799 1.0799 1.3645 1.3645 2.4006 2.4006 2.9790 2.9790 3.3857 3.3857 3.9793 3.9793 5.5838 5.5838 6.5557 6.5557 7.7586 7.7586 12.0425 12.0425 13.2403 13.2403 14.0556 14.0556 16.0327 16.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269 0.4950 ( 1501 PWs) bands (ev): -12.7532 -12.7532 -8.0013 -8.0013 0.1323 0.1323 1.1757 1.1757 1.4888 1.4888 2.4560 2.4560 3.2670 3.2670 4.0196 4.0196 4.6197 4.6197 5.2288 5.2288 5.9826 5.9826 7.8028 7.8028 11.7477 11.7477 12.7734 12.7734 13.8488 13.8488 15.1767 15.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269-0.4297 ( 1498 PWs) bands (ev): -12.7227 -12.7227 -8.1090 -8.1090 0.2466 0.2466 1.2144 1.2144 1.7041 1.7041 2.4869 2.4869 3.3041 3.3041 3.7537 3.7537 4.7052 4.7052 5.1965 5.1965 6.2078 6.2078 8.0222 8.0222 10.9030 10.9030 12.6869 12.6869 13.4103 13.4103 15.7656 15.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269-0.2976 ( 1495 PWs) bands (ev): -12.8514 -12.8514 -7.7741 -7.7741 0.1099 0.1099 1.2311 1.2311 1.7773 1.7773 2.5859 2.5859 3.1050 3.1050 3.4705 3.4705 4.4426 4.4426 5.2292 5.2292 5.8747 5.8747 8.2611 8.2611 11.3851 11.3851 12.3175 12.3175 14.2630 14.2630 15.4751 15.4751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269-0.1655 ( 1496 PWs) bands (ev): -13.0384 -13.0384 -7.1699 -7.1699 -0.1830 -0.1830 1.1722 1.1722 1.5094 1.5094 2.6136 2.6136 2.8477 2.8477 3.5518 3.5518 3.9193 3.9193 4.6665 4.6665 6.2216 6.2216 8.4362 8.4362 11.8199 11.8199 12.9502 12.9502 14.3526 14.3526 16.0369 16.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0269-0.0334 ( 1498 PWs) bands (ev): -13.1709 -13.1709 -6.6264 -6.6264 -0.2958 -0.2958 0.9966 0.9966 1.2289 1.2289 2.0242 2.0242 2.8048 2.8048 3.1116 3.1116 3.7131 3.7131 5.0418 5.0418 6.7601 6.7601 8.5043 8.5043 11.6472 11.6472 13.3551 13.3551 14.3669 14.3669 17.7982 17.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544 0.0658 ( 1494 PWs) bands (ev): -13.2386 -13.2386 -6.2726 -6.2726 -0.2275 -0.2275 0.8325 0.8325 1.2984 1.2984 1.6564 1.6564 2.7991 2.7991 3.0347 3.0347 3.6646 3.6646 4.7159 4.7159 7.0810 7.0810 8.5829 8.5829 11.2279 11.2279 13.7661 13.7661 14.6598 14.6598 17.9626 17.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544 0.1979 ( 1496 PWs) bands (ev): -13.1103 -13.1103 -6.7986 -6.7986 0.2537 0.2537 0.7806 0.7806 1.3722 1.3722 1.5679 1.5679 2.8406 2.8406 3.0614 3.0614 3.8099 3.8099 5.1010 5.1010 7.2670 7.2670 8.1185 8.1185 11.1415 11.1415 13.9518 13.9518 14.4833 14.4833 17.8855 17.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544 0.3300 ( 1489 PWs) bands (ev): -12.8830 -12.8830 -7.5637 -7.5637 0.0610 0.0610 1.1104 1.1104 1.5625 1.5625 2.4241 2.4241 2.8848 2.8848 3.2183 3.2183 4.0775 4.0775 5.4792 5.4792 6.9608 6.9608 7.4202 7.4202 11.5304 11.5304 13.5205 13.5205 14.4404 14.4404 16.1518 16.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544 0.4621 ( 1490 PWs) bands (ev): -12.6737 -12.6737 -8.1467 -8.1467 0.0978 0.0978 1.1743 1.1743 1.6081 1.6081 2.5616 2.5616 3.2561 3.2561 4.0339 4.0339 4.5720 4.5720 5.5176 5.5176 6.4386 6.4386 7.0522 7.0522 11.7326 11.7326 12.7173 12.7173 13.7625 13.7625 15.5056 15.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544-0.4626 ( 1494 PWs) bands (ev): -12.6409 -12.6409 -8.2547 -8.2547 0.3016 0.3016 1.1795 1.1795 1.5836 1.5836 2.4933 2.4933 3.2539 3.2539 4.3797 4.3797 4.9521 4.9521 5.1269 5.1269 6.3813 6.3813 7.3131 7.3131 10.9337 10.9337 12.3818 12.3818 13.4750 13.4750 15.9851 15.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544-0.3305 ( 1489 PWs) bands (ev): -12.8171 -12.8171 -7.8276 -7.8276 0.3593 0.3593 1.1421 1.1421 1.5979 1.5979 2.4772 2.4772 3.1108 3.1108 3.8670 3.8670 4.4214 4.4214 5.3022 5.3022 6.1239 6.1239 7.8185 7.8185 10.9127 10.9127 12.2533 12.2533 14.4510 14.4510 15.7604 15.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544-0.1984 ( 1494 PWs) bands (ev): -13.0568 -13.0568 -7.0826 -7.0826 -0.0340 -0.0340 1.1883 1.1883 1.6129 1.6129 2.4359 2.4359 2.9881 2.9881 3.4200 3.4200 3.9423 3.9423 4.4810 4.4810 6.3579 6.3579 8.3181 8.3181 11.2106 11.2106 13.0799 13.0799 14.7340 14.7340 16.1223 16.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1544-0.0663 ( 1497 PWs) bands (ev): -13.2190 -13.2190 -6.4029 -6.4029 -0.4314 -0.4314 1.1414 1.1414 1.4336 1.4336 2.2443 2.2443 2.6714 2.6714 3.2357 3.2357 3.5122 3.5122 4.4456 4.4456 6.6893 6.6893 8.6309 8.6309 11.3840 11.3840 13.7820 13.7820 14.3502 14.3502 17.5040 17.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2819 0.0329 ( 1498 PWs) bands (ev): -13.2844 -13.2844 -6.0247 -6.0247 -0.5166 -0.5166 0.9908 0.9908 1.4855 1.4855 2.1515 2.1515 2.6738 2.6738 3.0795 3.0795 3.3940 3.3940 4.2437 4.2437 6.7811 6.7811 8.7614 8.7614 11.1267 11.1267 14.0839 14.0839 14.4901 14.4901 17.5113 17.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2819 0.1650 ( 1502 PWs) bands (ev): -13.1604 -13.1604 -6.5819 -6.5819 0.1470 0.1470 0.7609 0.7609 1.3747 1.3747 1.9557 1.9557 2.9198 2.9198 3.1791 3.1791 3.7137 3.7137 4.4678 4.4678 7.0429 7.0429 8.3335 8.3335 10.8319 10.8319 14.2370 14.2370 14.5026 14.5026 17.3722 17.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819 0.2971 ( 1492 PWs) bands (ev): -12.9045 -12.9045 -7.4738 -7.4738 0.1249 0.1249 1.1497 1.1497 1.6614 1.6614 2.2545 2.2545 3.0317 3.0317 3.3878 3.3878 4.1164 4.1164 4.9636 4.9636 7.0320 7.0320 7.5306 7.5306 10.8618 10.8618 13.5245 13.5245 14.8609 14.8609 16.2271 16.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2819 0.4292 ( 1503 PWs) bands (ev): -12.6365 -12.6365 -8.1958 -8.1958 -0.0033 -0.0033 1.1477 1.1477 1.9061 1.9061 2.8592 2.8592 3.3451 3.3451 3.5514 3.5514 4.8186 4.8186 5.5331 5.5331 6.5167 6.5167 6.8231 6.8231 11.3986 11.3986 12.4808 12.4808 13.8223 13.8223 15.8634 15.8634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2819-0.4955 ( 1500 PWs) bands (ev): -12.5553 -12.5553 -8.3991 -8.3991 0.0756 0.0756 1.1666 1.1666 1.8576 1.8576 2.7425 2.7425 3.3621 3.3621 4.1884 4.1884 5.1643 5.1643 5.4847 5.4847 6.3761 6.3761 6.7426 6.7426 10.9952 10.9952 12.3069 12.3069 13.1107 13.1107 16.1473 16.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2819-0.3634 ( 1487 PWs) bands (ev): -12.7413 -12.7413 -7.9710 -7.9710 0.3049 0.3049 1.1877 1.1877 1.5588 1.5588 2.5909 2.5909 3.1848 3.1848 4.1138 4.1138 4.4766 4.4766 5.3769 5.3769 6.4333 6.4333 7.2480 7.2480 10.5593 10.5593 12.3153 12.3153 14.3848 14.3848 15.8825 15.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2819-0.2313 ( 1486 PWs) bands (ev): -13.0268 -13.0268 -7.1377 -7.1377 0.2700 0.2700 0.9892 0.9892 1.4936 1.4936 2.5828 2.5828 2.8807 2.8807 3.6361 3.6361 3.9026 3.9026 4.5444 4.5444 6.5431 6.5431 8.0394 8.0394 10.6374 10.6374 13.2460 13.2460 14.9141 14.9141 16.1657 16.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2819-0.0992 ( 1496 PWs) bands (ev): -13.2351 -13.2351 -6.2971 -6.2971 -0.3773 -0.3773 1.0628 1.0628 1.6059 1.6059 2.4751 2.4751 2.8130 2.8130 3.0506 3.0506 3.3237 3.3237 4.2499 4.2499 6.6035 6.6035 8.6305 8.6305 11.0675 11.0675 13.8837 13.8837 14.5049 14.5049 17.2513 17.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.2633 ( 1494 PWs) bands (ev): -13.3028 -13.3028 -5.9186 -5.9186 -0.6242 -0.6242 0.9972 0.9972 1.6412 1.6412 2.5466 2.5466 2.7199 2.7199 2.8814 2.8814 3.1046 3.1046 4.1724 4.1724 6.6002 6.6002 8.8312 8.8312 11.1164 11.1164 14.0542 14.0542 14.4702 14.4702 17.4248 17.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.3954 ( 1498 PWs) bands (ev): -13.2113 -13.2113 -6.3735 -6.3735 -0.1406 -0.1406 0.8878 0.8878 1.4959 1.4959 2.4360 2.4360 2.7941 2.7941 3.1790 3.1790 3.4814 3.4814 4.2239 4.2239 6.6875 6.6875 8.5234 8.5234 10.8404 10.8404 14.0228 14.0228 14.5677 14.5677 17.1968 17.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.5275 ( 1493 PWs) bands (ev): -12.9646 -12.9646 -7.2987 -7.2987 0.2819 0.2819 1.0938 1.0938 1.4178 1.4178 2.4102 2.4102 3.0543 3.0543 3.6902 3.6902 3.9889 3.9889 4.6296 4.6296 6.8111 6.8111 7.7480 7.7480 10.4836 10.4836 13.4102 13.4102 14.9558 14.9558 16.1736 16.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.6596 ( 1500 PWs) bands (ev): -12.6658 -12.6658 -8.1222 -8.1222 0.0578 0.0578 1.1597 1.1597 1.9257 1.9257 2.7029 2.7029 3.3269 3.3269 3.8257 3.8257 4.7145 4.7145 5.4028 5.4028 6.6344 6.6344 6.8409 6.8409 10.7896 10.7896 12.3863 12.3863 14.0950 14.0950 15.9113 15.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106-0.2651 ( 1486 PWs) bands (ev): -12.5185 -12.5185 -8.4587 -8.4587 -0.0428 -0.0428 1.1221 1.1221 2.0686 2.0686 2.9889 2.9889 3.5423 3.5423 3.7475 3.7475 5.4340 5.4340 5.8011 5.8011 5.8261 5.8261 6.7527 6.7527 11.1048 11.1048 12.4651 12.4651 12.6635 12.6635 16.1652 16.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0090 ev ! total energy = -164.13471341 Ry Harris-Foulkes estimate = -164.13471338 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.51897337 Ry hartree contribution = 33.26470333 Ry xc contribution = -46.68748179 Ry ewald contribution = -123.19296156 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Writing output data file HgO2.save init_run : 10.73s CPU 29.21s WALL ( 1 calls) electrons : 225.13s CPU 230.44s WALL ( 1 calls) Called by init_run: wfcinit : 5.57s CPU 7.91s WALL ( 1 calls) potinit : 0.67s CPU 2.28s WALL ( 1 calls) Called by electrons: c_bands : 199.75s CPU 201.99s WALL ( 11 calls) sum_band : 23.73s CPU 24.78s WALL ( 11 calls) v_of_rho : 0.40s CPU 1.35s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.38s CPU 0.96s WALL ( 12 calls) newd : 1.08s CPU 1.36s WALL ( 12 calls) mix_rho : 0.55s CPU 1.43s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 1.31s WALL ( 5980 calls) cegterg : 193.92s CPU 195.20s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 1.56s CPU 2.45s WALL ( 2860 calls) addusdens : 0.40s CPU 0.45s WALL ( 11 calls) Called by *egterg: h_psi : 104.76s CPU 109.21s WALL ( 11506 calls) s_psi : 6.96s CPU 7.55s WALL ( 11506 calls) g_psi : 0.06s CPU 0.17s WALL ( 8386 calls) cdiaghg : 51.91s CPU 51.02s WALL ( 11246 calls) cegterg:over : 14.99s CPU 12.48s WALL ( 8386 calls) cegterg:upda : 0.36s CPU 1.73s WALL ( 8386 calls) cegterg:last : 0.18s CPU 0.79s WALL ( 2949 calls) Called by h_psi: h_psi:vloc : 88.51s CPU 92.99s WALL ( 11506 calls) h_psi:vnl : 16.18s CPU 16.04s WALL ( 11506 calls) add_vuspsi : 2.86s CPU 5.72s WALL ( 11506 calls) General routines calbec : 17.47s CPU 13.56s WALL ( 14366 calls) fft : 1.03s CPU 2.33s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 100.10s CPU 104.43s WALL ( 1194068 calls) interpolate : 0.24s CPU 0.38s WALL ( 92 calls) Parallel routines fft_scatter : 72.56s CPU 73.82s WALL ( 1194516 calls) PWSCF : 4m11.04s CPU 5m10.81s WALL This run was terminated on: 8:51:53 29May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=