Program PWSCF v.5.1.1 starts on 21Jul2015 at 3:41:25 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 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 16 13 4 305 223 41 Max 17 14 5 309 231 45 Sum 797 641 211 14731 10879 2031 bravais-lattice index = 14 lattice parameter (alat) = 7.3933 a.u. unit-cell volume = 259.2355 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 7.393310 celldm(2)= 0.972496 celldm(3)= 0.938466 celldm(4)= 0.452782 celldm(5)= 0.498137 celldm(6)= 0.547576 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.532515 0.813742 0.000000 ) a(3) = ( 0.467485 0.201896 0.788299 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.654403 -0.425427 ) b(2) = ( 0.000000 1.228890 -0.314738 ) b(3) = ( 0.000000 0.000000 1.268555 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 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 0.1585694), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3171387), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4757081), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6342774), wk = 0.0019531 k( 6) = ( 0.0000000 0.1536113 -0.0393423), wk = 0.0039062 k( 7) = ( 0.0000000 0.1536113 0.1192271), wk = 0.0039062 k( 8) = ( 0.0000000 0.1536113 0.2777964), wk = 0.0039062 k( 9) = ( 0.0000000 0.1536113 0.4363658), wk = 0.0039062 k( 10) = ( 0.0000000 0.1536113 -0.6736197), wk = 0.0039062 k( 11) = ( 0.0000000 0.1536113 -0.5150503), wk = 0.0039062 k( 12) = ( 0.0000000 0.1536113 -0.3564810), wk = 0.0039062 k( 13) = ( 0.0000000 0.1536113 -0.1979116), wk = 0.0039062 k( 14) = ( 0.0000000 0.3072226 -0.0786845), wk = 0.0039062 k( 15) = ( 0.0000000 0.3072226 0.0798848), wk = 0.0039062 k( 16) = ( 0.0000000 0.3072226 0.2384542), wk = 0.0039062 k( 17) = ( 0.0000000 0.3072226 0.3970235), wk = 0.0039062 k( 18) = ( 0.0000000 0.3072226 -0.7129619), wk = 0.0039062 k( 19) = ( 0.0000000 0.3072226 -0.5543926), wk = 0.0039062 k( 20) = ( 0.0000000 0.3072226 -0.3958232), wk = 0.0039062 k( 21) = ( 0.0000000 0.3072226 -0.2372539), wk = 0.0039062 k( 22) = ( 0.0000000 0.4608338 -0.1180268), wk = 0.0039062 k( 23) = ( 0.0000000 0.4608338 0.0405426), wk = 0.0039062 k( 24) = ( 0.0000000 0.4608338 0.1991119), wk = 0.0039062 k( 25) = ( 0.0000000 0.4608338 0.3576813), wk = 0.0039062 k( 26) = ( 0.0000000 0.4608338 -0.7523042), wk = 0.0039062 k( 27) = ( 0.0000000 0.4608338 -0.5937348), wk = 0.0039062 k( 28) = ( 0.0000000 0.4608338 -0.4351655), wk = 0.0039062 k( 29) = ( 0.0000000 0.4608338 -0.2765961), wk = 0.0039062 k( 30) = ( 0.0000000 -0.6144451 0.1573690), wk = 0.0019531 k( 31) = ( 0.0000000 -0.6144451 0.3159384), wk = 0.0039062 k( 32) = ( 0.0000000 -0.6144451 0.4745078), wk = 0.0039062 k( 33) = ( 0.0000000 -0.6144451 0.6330771), wk = 0.0039062 k( 34) = ( 0.0000000 -0.6144451 -0.4769084), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0818004 -0.0531784), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0818004 0.1053910), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0818004 0.2639603), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0818004 0.4225297), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0818004 -0.6874558), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0818004 -0.5288865), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0818004 -0.3703171), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0818004 -0.2117477), wk = 0.0039062 k( 43) = ( 0.1250000 0.0718109 -0.0925207), wk = 0.0039062 k( 44) = ( 0.1250000 0.0718109 0.0660487), wk = 0.0039062 k( 45) = ( 0.1250000 0.0718109 0.2246181), wk = 0.0039062 k( 46) = ( 0.1250000 0.0718109 0.3831874), wk = 0.0039062 k( 47) = ( 0.1250000 0.0718109 -0.7267981), wk = 0.0039062 k( 48) = ( 0.1250000 0.0718109 -0.5682287), wk = 0.0039062 k( 49) = ( 0.1250000 0.0718109 -0.4096594), wk = 0.0039062 k( 50) = ( 0.1250000 0.0718109 -0.2510900), wk = 0.0039062 k( 51) = ( 0.1250000 0.2254222 -0.1318629), wk = 0.0039062 k( 52) = ( 0.1250000 0.2254222 0.0267064), wk = 0.0039062 k( 53) = ( 0.1250000 0.2254222 0.1852758), wk = 0.0039062 k( 54) = ( 0.1250000 0.2254222 0.3438451), wk = 0.0039062 k( 55) = ( 0.1250000 0.2254222 -0.7661403), wk = 0.0039062 k( 56) = ( 0.1250000 0.2254222 -0.6075710), wk = 0.0039062 k( 57) = ( 0.1250000 0.2254222 -0.4490016), wk = 0.0039062 k( 58) = ( 0.1250000 0.2254222 -0.2904323), wk = 0.0039062 k( 59) = ( 0.1250000 0.3790335 -0.1712052), wk = 0.0039062 k( 60) = ( 0.1250000 0.3790335 -0.0126358), wk = 0.0039062 k( 61) = ( 0.1250000 0.3790335 0.1459335), wk = 0.0039062 k( 62) = ( 0.1250000 0.3790335 0.3045029), wk = 0.0039062 k( 63) = ( 0.1250000 0.3790335 -0.8054826), wk = 0.0039062 k( 64) = ( 0.1250000 0.3790335 -0.6469132), wk = 0.0039062 k( 65) = ( 0.1250000 0.3790335 -0.4883439), wk = 0.0039062 k( 66) = ( 0.1250000 0.3790335 -0.3297745), wk = 0.0039062 k( 67) = ( 0.1250000 -0.6962455 0.1041907), wk = 0.0039062 k( 68) = ( 0.1250000 -0.6962455 0.2627600), wk = 0.0039062 k( 69) = ( 0.1250000 -0.6962455 0.4213294), wk = 0.0039062 k( 70) = ( 0.1250000 -0.6962455 0.5798987), wk = 0.0039062 k( 71) = ( 0.1250000 -0.6962455 -0.5300868), wk = 0.0039062 k( 72) = ( 0.1250000 -0.6962455 -0.3715174), wk = 0.0039062 k( 73) = ( 0.1250000 -0.6962455 -0.2129481), wk = 0.0039062 k( 74) = ( 0.1250000 -0.6962455 -0.0543787), wk = 0.0039062 k( 75) = ( 0.1250000 -0.5426342 0.0648484), wk = 0.0039062 k( 76) = ( 0.1250000 -0.5426342 0.2234177), wk = 0.0039062 k( 77) = ( 0.1250000 -0.5426342 0.3819871), wk = 0.0039062 k( 78) = ( 0.1250000 -0.5426342 0.5405564), wk = 0.0039062 k( 79) = ( 0.1250000 -0.5426342 -0.5694290), wk = 0.0039062 k( 80) = ( 0.1250000 -0.5426342 -0.4108597), wk = 0.0039062 k( 81) = ( 0.1250000 -0.5426342 -0.2522903), wk = 0.0039062 k( 82) = ( 0.1250000 -0.5426342 -0.0937210), wk = 0.0039062 k( 83) = ( 0.1250000 -0.3890229 0.0255061), wk = 0.0039062 k( 84) = ( 0.1250000 -0.3890229 0.1840755), wk = 0.0039062 k( 85) = ( 0.1250000 -0.3890229 0.3426448), wk = 0.0039062 k( 86) = ( 0.1250000 -0.3890229 0.5012142), wk = 0.0039062 k( 87) = ( 0.1250000 -0.3890229 -0.6087713), wk = 0.0039062 k( 88) = ( 0.1250000 -0.3890229 -0.4502019), wk = 0.0039062 k( 89) = ( 0.1250000 -0.3890229 -0.2916326), wk = 0.0039062 k( 90) = ( 0.1250000 -0.3890229 -0.1330632), wk = 0.0039062 k( 91) = ( 0.1250000 -0.2354116 -0.0138361), wk = 0.0039062 k( 92) = ( 0.1250000 -0.2354116 0.1447332), wk = 0.0039062 k( 93) = ( 0.1250000 -0.2354116 0.3033026), wk = 0.0039062 k( 94) = ( 0.1250000 -0.2354116 0.4618719), wk = 0.0039062 k( 95) = ( 0.1250000 -0.2354116 -0.6481135), wk = 0.0039062 k( 96) = ( 0.1250000 -0.2354116 -0.4895442), wk = 0.0039062 k( 97) = ( 0.1250000 -0.2354116 -0.3309748), wk = 0.0039062 k( 98) = ( 0.1250000 -0.2354116 -0.1724055), wk = 0.0039062 k( 99) = ( 0.2500000 -0.1636007 -0.1063568), wk = 0.0039062 k( 100) = ( 0.2500000 -0.1636007 0.0522126), wk = 0.0039062 k( 101) = ( 0.2500000 -0.1636007 0.2107819), wk = 0.0039062 k( 102) = ( 0.2500000 -0.1636007 0.3693513), wk = 0.0039062 k( 103) = ( 0.2500000 -0.1636007 -0.7406342), wk = 0.0039062 k( 104) = ( 0.2500000 -0.1636007 -0.5820648), wk = 0.0039062 k( 105) = ( 0.2500000 -0.1636007 -0.4234955), wk = 0.0039062 k( 106) = ( 0.2500000 -0.1636007 -0.2649261), wk = 0.0039062 k( 107) = ( 0.2500000 -0.0099894 -0.1456991), wk = 0.0039062 k( 108) = ( 0.2500000 -0.0099894 0.0128703), wk = 0.0039062 k( 109) = ( 0.2500000 -0.0099894 0.1714397), wk = 0.0039062 k( 110) = ( 0.2500000 -0.0099894 0.3300090), wk = 0.0039062 k( 111) = ( 0.2500000 -0.0099894 -0.7799765), wk = 0.0039062 k( 112) = ( 0.2500000 -0.0099894 -0.6214071), wk = 0.0039062 k( 113) = ( 0.2500000 -0.0099894 -0.4628378), wk = 0.0039062 k( 114) = ( 0.2500000 -0.0099894 -0.3042684), wk = 0.0039062 k( 115) = ( 0.2500000 0.1436219 -0.1850413), wk = 0.0039062 k( 116) = ( 0.2500000 0.1436219 -0.0264720), wk = 0.0039062 k( 117) = ( 0.2500000 0.1436219 0.1320974), wk = 0.0039062 k( 118) = ( 0.2500000 0.1436219 0.2906667), wk = 0.0039062 k( 119) = ( 0.2500000 0.1436219 -0.8193187), wk = 0.0039062 k( 120) = ( 0.2500000 0.1436219 -0.6607494), wk = 0.0039062 k( 121) = ( 0.2500000 0.1436219 -0.5021800), wk = 0.0039062 k( 122) = ( 0.2500000 0.1436219 -0.3436107), wk = 0.0039062 k( 123) = ( 0.2500000 0.2972331 -0.2243836), wk = 0.0039062 k( 124) = ( 0.2500000 0.2972331 -0.0658142), wk = 0.0039062 k( 125) = ( 0.2500000 0.2972331 0.0927551), wk = 0.0039062 k( 126) = ( 0.2500000 0.2972331 0.2513245), wk = 0.0039062 k( 127) = ( 0.2500000 0.2972331 -0.8586610), wk = 0.0039062 k( 128) = ( 0.2500000 0.2972331 -0.7000916), wk = 0.0039062 k( 129) = ( 0.2500000 0.2972331 -0.5415223), wk = 0.0039062 k( 130) = ( 0.2500000 0.2972331 -0.3829529), wk = 0.0039062 k( 131) = ( 0.2500000 -0.7780458 0.0510123), wk = 0.0039062 k( 132) = ( 0.2500000 -0.7780458 0.2095816), wk = 0.0039062 k( 133) = ( 0.2500000 -0.7780458 0.3681510), wk = 0.0039062 k( 134) = ( 0.2500000 -0.7780458 0.5267203), wk = 0.0039062 k( 135) = ( 0.2500000 -0.7780458 -0.5832652), wk = 0.0039062 k( 136) = ( 0.2500000 -0.7780458 -0.4246958), wk = 0.0039062 k( 137) = ( 0.2500000 -0.7780458 -0.2661264), wk = 0.0039062 k( 138) = ( 0.2500000 -0.7780458 -0.1075571), wk = 0.0039062 k( 139) = ( 0.2500000 -0.6244346 0.0116700), wk = 0.0039062 k( 140) = ( 0.2500000 -0.6244346 0.1702393), wk = 0.0039062 k( 141) = ( 0.2500000 -0.6244346 0.3288087), wk = 0.0039062 k( 142) = ( 0.2500000 -0.6244346 0.4873781), wk = 0.0039062 k( 143) = ( 0.2500000 -0.6244346 -0.6226074), wk = 0.0039062 k( 144) = ( 0.2500000 -0.6244346 -0.4640381), wk = 0.0039062 k( 145) = ( 0.2500000 -0.6244346 -0.3054687), wk = 0.0039062 k( 146) = ( 0.2500000 -0.6244346 -0.1468994), wk = 0.0039062 k( 147) = ( 0.2500000 -0.4708233 -0.0276723), wk = 0.0039062 k( 148) = ( 0.2500000 -0.4708233 0.1308971), wk = 0.0039062 k( 149) = ( 0.2500000 -0.4708233 0.2894664), wk = 0.0039062 k( 150) = ( 0.2500000 -0.4708233 0.4480358), wk = 0.0039062 k( 151) = ( 0.2500000 -0.4708233 -0.6619497), wk = 0.0039062 k( 152) = ( 0.2500000 -0.4708233 -0.5033803), wk = 0.0039062 k( 153) = ( 0.2500000 -0.4708233 -0.3448110), wk = 0.0039062 k( 154) = ( 0.2500000 -0.4708233 -0.1862416), wk = 0.0039062 k( 155) = ( 0.2500000 -0.3172120 -0.0670145), wk = 0.0039062 k( 156) = ( 0.2500000 -0.3172120 0.0915548), wk = 0.0039062 k( 157) = ( 0.2500000 -0.3172120 0.2501242), wk = 0.0039062 k( 158) = ( 0.2500000 -0.3172120 0.4086935), wk = 0.0039062 k( 159) = ( 0.2500000 -0.3172120 -0.7012919), wk = 0.0039062 k( 160) = ( 0.2500000 -0.3172120 -0.5427226), wk = 0.0039062 k( 161) = ( 0.2500000 -0.3172120 -0.3841532), wk = 0.0039062 k( 162) = ( 0.2500000 -0.3172120 -0.2255839), wk = 0.0039062 k( 163) = ( 0.3750000 -0.2454011 -0.1595352), wk = 0.0039062 k( 164) = ( 0.3750000 -0.2454011 -0.0009658), wk = 0.0039062 k( 165) = ( 0.3750000 -0.2454011 0.1576035), wk = 0.0039062 k( 166) = ( 0.3750000 -0.2454011 0.3161729), wk = 0.0039062 k( 167) = ( 0.3750000 -0.2454011 -0.7938126), wk = 0.0039062 k( 168) = ( 0.3750000 -0.2454011 -0.6352432), wk = 0.0039062 k( 169) = ( 0.3750000 -0.2454011 -0.4766739), wk = 0.0039062 k( 170) = ( 0.3750000 -0.2454011 -0.3181045), wk = 0.0039062 k( 171) = ( 0.3750000 -0.0917898 -0.1988774), wk = 0.0039062 k( 172) = ( 0.3750000 -0.0917898 -0.0403081), wk = 0.0039062 k( 173) = ( 0.3750000 -0.0917898 0.1182613), wk = 0.0039062 k( 174) = ( 0.3750000 -0.0917898 0.2768306), wk = 0.0039062 k( 175) = ( 0.3750000 -0.0917898 -0.8331549), wk = 0.0039062 k( 176) = ( 0.3750000 -0.0917898 -0.6745855), wk = 0.0039062 k( 177) = ( 0.3750000 -0.0917898 -0.5160162), wk = 0.0039062 k( 178) = ( 0.3750000 -0.0917898 -0.3574468), wk = 0.0039062 k( 179) = ( 0.3750000 0.0618215 -0.2382197), wk = 0.0039062 k( 180) = ( 0.3750000 0.0618215 -0.0796504), wk = 0.0039062 k( 181) = ( 0.3750000 0.0618215 0.0789190), wk = 0.0039062 k( 182) = ( 0.3750000 0.0618215 0.2374884), wk = 0.0039062 k( 183) = ( 0.3750000 0.0618215 -0.8724971), wk = 0.0039062 k( 184) = ( 0.3750000 0.0618215 -0.7139278), wk = 0.0039062 k( 185) = ( 0.3750000 0.0618215 -0.5553584), wk = 0.0039062 k( 186) = ( 0.3750000 0.0618215 -0.3967891), wk = 0.0039062 k( 187) = ( 0.3750000 0.2154328 -0.2775620), wk = 0.0039062 k( 188) = ( 0.3750000 0.2154328 -0.1189926), wk = 0.0039062 k( 189) = ( 0.3750000 0.2154328 0.0395767), wk = 0.0039062 k( 190) = ( 0.3750000 0.2154328 0.1981461), wk = 0.0039062 k( 191) = ( 0.3750000 0.2154328 -0.9118394), wk = 0.0039062 k( 192) = ( 0.3750000 0.2154328 -0.7532700), wk = 0.0039062 k( 193) = ( 0.3750000 0.2154328 -0.5947007), wk = 0.0039062 k( 194) = ( 0.3750000 0.2154328 -0.4361313), wk = 0.0039062 k( 195) = ( 0.3750000 -0.8598462 -0.0021661), wk = 0.0039062 k( 196) = ( 0.3750000 -0.8598462 0.1564032), wk = 0.0039062 k( 197) = ( 0.3750000 -0.8598462 0.3149726), wk = 0.0039062 k( 198) = ( 0.3750000 -0.8598462 0.4735419), wk = 0.0039062 k( 199) = ( 0.3750000 -0.8598462 -0.6364435), wk = 0.0039062 k( 200) = ( 0.3750000 -0.8598462 -0.4778742), wk = 0.0039062 k( 201) = ( 0.3750000 -0.8598462 -0.3193048), wk = 0.0039062 k( 202) = ( 0.3750000 -0.8598462 -0.1607355), wk = 0.0039062 k( 203) = ( 0.3750000 -0.7062349 -0.0415084), wk = 0.0039062 k( 204) = ( 0.3750000 -0.7062349 0.1170610), wk = 0.0039062 k( 205) = ( 0.3750000 -0.7062349 0.2756303), wk = 0.0039062 k( 206) = ( 0.3750000 -0.7062349 0.4341997), wk = 0.0039062 k( 207) = ( 0.3750000 -0.7062349 -0.6757858), wk = 0.0039062 k( 208) = ( 0.3750000 -0.7062349 -0.5172165), wk = 0.0039062 k( 209) = ( 0.3750000 -0.7062349 -0.3586471), wk = 0.0039062 k( 210) = ( 0.3750000 -0.7062349 -0.2000778), wk = 0.0039062 k( 211) = ( 0.3750000 -0.5526236 -0.0808507), wk = 0.0039062 k( 212) = ( 0.3750000 -0.5526236 0.0777187), wk = 0.0039062 k( 213) = ( 0.3750000 -0.5526236 0.2362880), wk = 0.0039062 k( 214) = ( 0.3750000 -0.5526236 0.3948574), wk = 0.0039062 k( 215) = ( 0.3750000 -0.5526236 -0.7151281), wk = 0.0039062 k( 216) = ( 0.3750000 -0.5526236 -0.5565587), wk = 0.0039062 k( 217) = ( 0.3750000 -0.5526236 -0.3979894), wk = 0.0039062 k( 218) = ( 0.3750000 -0.5526236 -0.2394200), wk = 0.0039062 k( 219) = ( 0.3750000 -0.3990123 -0.1201929), wk = 0.0039062 k( 220) = ( 0.3750000 -0.3990123 0.0383764), wk = 0.0039062 k( 221) = ( 0.3750000 -0.3990123 0.1969458), wk = 0.0039062 k( 222) = ( 0.3750000 -0.3990123 0.3555151), wk = 0.0039062 k( 223) = ( 0.3750000 -0.3990123 -0.7544703), wk = 0.0039062 k( 224) = ( 0.3750000 -0.3990123 -0.5959010), wk = 0.0039062 k( 225) = ( 0.3750000 -0.3990123 -0.4373316), wk = 0.0039062 k( 226) = ( 0.3750000 -0.3990123 -0.2787623), wk = 0.0039062 k( 227) = ( -0.5000000 0.3272014 0.2127136), wk = 0.0019531 k( 228) = ( -0.5000000 0.3272014 0.3712829), wk = 0.0039062 k( 229) = ( -0.5000000 0.3272014 0.5298523), wk = 0.0039062 k( 230) = ( -0.5000000 0.3272014 0.6884216), wk = 0.0039062 k( 231) = ( -0.5000000 0.3272014 -0.4215638), wk = 0.0019531 k( 232) = ( -0.5000000 0.4808127 0.1733713), wk = 0.0039062 k( 233) = ( -0.5000000 0.4808127 0.3319407), wk = 0.0039062 k( 234) = ( -0.5000000 0.4808127 0.4905100), wk = 0.0039062 k( 235) = ( -0.5000000 0.4808127 0.6490794), wk = 0.0039062 k( 236) = ( -0.5000000 0.4808127 -0.4609061), wk = 0.0039062 k( 237) = ( -0.5000000 0.4808127 -0.3023367), wk = 0.0039062 k( 238) = ( -0.5000000 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0.0039062 k( 255) = ( -0.5000000 0.7880353 -0.0638826), wk = 0.0039062 k( 256) = ( -0.5000000 -0.2872437 0.3700826), wk = 0.0019531 k( 257) = ( -0.5000000 -0.2872437 0.5286520), wk = 0.0039062 k( 258) = ( -0.5000000 -0.2872437 0.6872213), wk = 0.0039062 k( 259) = ( -0.5000000 -0.2872437 0.8457907), wk = 0.0039062 k( 260) = ( -0.5000000 -0.2872437 -0.2641948), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 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0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 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-0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 14731 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10879 G-vectors FFT dimensions: ( 32, 32, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 62, 16) NL pseudopotentials 0.02 Mb ( 31, 36) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 309) G-vector shells 0.00 Mb ( 279) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 62, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 36, 2, 16) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 7.99998, renormalised to 8.00000 Starting wfc are 10 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 58.4 secs per-process dynamical memory: 27.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 73.9 secs total energy = -35.60189785 Ry Harris-Foulkes estimate = -35.64298551 Ry estimated scf accuracy < 0.11528657 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 1.0 total cpu time spent up to now is 79.7 secs total energy = -35.61558182 Ry Harris-Foulkes estimate = -35.61656903 Ry estimated scf accuracy < 0.00491069 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 3.0 total cpu time spent up to now is 86.8 secs total energy = -35.61517368 Ry Harris-Foulkes estimate = -35.61573363 Ry estimated scf accuracy < 0.00170101 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 1.8 total cpu time spent up to now is 92.8 secs total energy = -35.61535303 Ry Harris-Foulkes estimate = -35.61535503 Ry estimated scf accuracy < 0.00003202 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 3.6 total cpu time spent up to now is 101.2 secs total energy = -35.61536565 Ry Harris-Foulkes estimate = -35.61536171 Ry estimated scf accuracy < 0.00000584 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 107.3 secs total energy = -35.61536688 Ry Harris-Foulkes estimate = -35.61536701 Ry estimated scf accuracy < 0.00000226 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 112.6 secs total energy = -35.61536712 Ry Harris-Foulkes estimate = -35.61536710 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 1.9 total cpu time spent up to now is 118.7 secs total energy = -35.61536711 Ry Harris-Foulkes estimate = -35.61536713 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 124.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -14.2700 -14.2700 -1.2044 -1.2044 -1.0841 -1.0841 -1.0117 -1.0117 -0.9322 -0.9322 10.4754 10.4754 11.1694 11.1694 11.6873 11.6873 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.7567 0.7567 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1586 ( 1360 PWs) bands (ev): -14.2078 -14.2078 -2.2403 -2.2403 -1.1227 -1.1227 -1.0074 -1.0074 -0.0088 -0.0088 9.9787 9.9787 11.1409 11.1409 11.5534 11.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6933 0.6933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3171 ( 1365 PWs) bands (ev): -14.0511 -14.0511 -3.2876 -3.2876 -1.1924 -1.1924 -1.0946 -1.0946 0.8455 0.8455 8.6263 8.6263 10.7417 10.7417 11.6679 11.6679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4757 ( 1365 PWs) bands (ev): -13.8836 -13.8836 -4.0388 -4.0388 -1.2936 -1.2936 -1.1434 -1.1434 1.4103 1.4103 7.5549 7.5549 10.1057 10.1057 11.0360 11.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6343 ( 1360 PWs) bands (ev): -13.8106 -13.8106 -4.3147 -4.3147 -1.3385 -1.3385 -1.1587 -1.1587 1.6144 1.6144 7.1591 7.1591 9.8688 9.8688 10.7531 10.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.0393 ( 1360 PWs) bands (ev): -14.2078 -14.2078 -2.2403 -2.2403 -1.1227 -1.1227 -1.0074 -1.0074 -0.0088 -0.0088 9.9787 9.9787 11.1409 11.1409 11.5534 11.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6933 0.6933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1536 0.1192 ( 1353 PWs) bands (ev): -14.1726 -14.1726 -2.5672 -2.5672 -1.1885 -1.1885 -1.0586 -1.0586 0.4094 0.4094 10.4548 10.4548 11.0818 11.0820 11.4093 11.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1536 0.2778 ( 1364 PWs) bands (ev): -14.0382 -14.0382 -3.2602 -3.2602 -1.3079 -1.3079 -1.1837 -1.1837 0.9727 0.9727 9.4005 9.4005 10.5638 10.5639 11.2750 11.2750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536 0.4364 ( 1363 PWs) bands (ev): -13.8752 -13.8752 -3.8845 -3.8845 -1.3928 -1.3928 -1.2926 -1.2926 1.2562 1.2562 8.2259 8.2259 10.4941 10.4941 10.8309 10.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.6736 ( 1358 PWs) bands (ev): -13.7828 -13.7828 -4.1550 -4.1550 -1.4509 -1.4509 -1.3508 -1.3508 1.2648 1.2648 7.6485 7.6485 10.2745 10.2745 10.8299 10.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.5151 ( 1366 PWs) bands (ev): -13.8241 -13.8241 -3.9479 -3.9479 -1.5116 -1.5116 -1.3022 -1.3022 1.0991 1.0991 7.7231 7.7231 10.2960 10.2960 10.9664 10.9664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.3565 ( 1365 PWs) bands (ev): -13.9701 -13.9701 -3.3243 -3.3243 -1.5380 -1.5380 -1.1769 -1.1769 0.7930 0.7930 8.3885 8.3885 10.6160 10.6160 10.8612 10.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1536-0.1979 ( 1364 PWs) bands (ev): -14.1270 -14.1270 -2.5659 -2.5659 -1.4304 -1.4304 -1.0564 -1.0564 0.3377 0.3377 9.3206 9.3206 10.6255 10.6255 11.6599 11.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3072-0.0787 ( 1365 PWs) bands (ev): -14.0511 -14.0511 -3.2876 -3.2876 -1.1924 -1.1924 -1.0946 -1.0946 0.8455 0.8455 8.6263 8.6263 10.7417 10.7417 11.6678 11.6679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3072 0.0799 ( 1364 PWs) bands (ev): -14.0382 -14.0382 -3.2602 -3.2602 -1.3079 -1.3079 -1.1837 -1.1837 0.9727 0.9727 9.4005 9.4005 10.5638 10.5638 11.2750 11.2750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3072 0.2385 ( 1368 PWs) bands (ev): -13.9377 -13.9377 -3.3761 -3.3761 -1.5512 -1.5512 -1.3369 -1.3369 0.8836 0.8836 9.6147 9.6147 10.1448 10.1448 11.8283 11.8284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3072 0.3970 ( 1360 PWs) bands (ev): -13.8029 -13.8029 -3.6076 -3.6076 -1.6917 -1.6917 -1.4862 -1.4862 0.5894 0.5894 9.0454 9.0454 10.2536 10.2536 11.8110 11.8110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3072-0.7130 ( 1357 PWs) bands (ev): -13.7140 -13.7140 -3.7124 -3.7124 -1.8764 -1.8764 -1.5716 -1.5716 0.4225 0.4225 8.6095 8.6095 10.7370 10.7370 11.4592 11.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3072-0.5544 ( 1362 PWs) bands (ev): -13.7290 -13.7290 -3.5664 -3.5664 -2.1359 -2.1359 -1.4906 -1.4906 0.5128 0.5128 8.4324 8.4324 10.8709 10.8709 11.1485 11.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3072-0.3958 ( 1356 PWs) bands (ev): -13.8375 -13.8375 -3.3683 -3.3683 -2.0582 -2.0582 -1.3282 -1.3282 0.6997 0.6997 8.4435 8.4435 10.4357 10.4357 10.9638 10.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3072-0.2373 ( 1365 PWs) bands (ev): -13.9701 -13.9701 -3.3243 -3.3243 -1.5380 -1.5380 -1.1769 -1.1769 0.7930 0.7930 8.3885 8.3885 10.6160 10.6160 10.8612 10.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608-0.1180 ( 1365 PWs) bands (ev): -13.8836 -13.8836 -4.0388 -4.0388 -1.2936 -1.2936 -1.1434 -1.1434 1.4103 1.4103 7.5549 7.5549 10.1057 10.1057 11.0360 11.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608 0.0405 ( 1363 PWs) bands (ev): -13.8752 -13.8752 -3.8845 -3.8845 -1.3928 -1.3928 -1.2926 -1.2926 1.2562 1.2562 8.2259 8.2259 10.4941 10.4941 10.8309 10.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608 0.1991 ( 1360 PWs) bands (ev): -13.8029 -13.8029 -3.6076 -3.6076 -1.6917 -1.6917 -1.4862 -1.4862 0.5894 0.5894 9.0454 9.0454 10.2536 10.2536 11.8110 11.8110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608 0.3577 ( 1358 PWs) bands (ev): -13.7062 -13.7062 -3.3742 -3.3742 -1.8896 -1.8896 -1.5991 -1.5991 -0.2620 -0.2620 8.6404 8.6404 11.3831 11.3831 12.7871 12.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608-0.7523 ( 1351 PWs) bands (ev): -13.6428 -13.6428 -3.1652 -3.1652 -2.1669 -2.1669 -1.7280 -1.7280 -0.5674 -0.5674 8.5671 8.5671 11.7305 11.7305 12.7757 12.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608-0.5937 ( 1353 PWs) bands (ev): -13.6527 -13.6527 -2.9645 -2.9645 -2.7014 -2.7014 -1.6674 -1.6674 -0.1336 -0.1336 8.7433 8.7433 11.4887 11.4887 12.1394 12.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608-0.4352 ( 1362 PWs) bands (ev): -13.7290 -13.7290 -3.5664 -3.5664 -2.1359 -2.1359 -1.4906 -1.4906 0.5128 0.5128 8.4324 8.4324 10.8709 10.8709 11.1485 11.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4608-0.2766 ( 1366 PWs) bands (ev): -13.8241 -13.8241 -3.9479 -3.9479 -1.5116 -1.5116 -1.3022 -1.3022 1.0991 1.0991 7.7231 7.7231 10.2960 10.2960 10.9664 10.9664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6144 0.1574 ( 1360 PWs) bands (ev): -13.8106 -13.8106 -4.3147 -4.3147 -1.3385 -1.3385 -1.1587 -1.1587 1.6144 1.6144 7.1591 7.1591 9.8688 9.8688 10.7531 10.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6144 0.3159 ( 1358 PWs) bands (ev): -13.7828 -13.7828 -4.1550 -4.1550 -1.4509 -1.4509 -1.3508 -1.3508 1.2648 1.2648 7.6485 7.6485 10.2745 10.2745 10.8299 10.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6144 0.4745 ( 1357 PWs) bands (ev): -13.7140 -13.7140 -3.7124 -3.7124 -1.8764 -1.8764 -1.5716 -1.5716 0.4225 0.4225 8.6095 8.6095 10.7370 10.7370 11.4592 11.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6144 0.6331 ( 1351 PWs) bands (ev): -13.6428 -13.6428 -3.1652 -3.1652 -2.1669 -2.1669 -1.7280 -1.7280 -0.5674 -0.5674 8.5671 8.5671 11.7305 11.7305 12.7757 12.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6144-0.4769 ( 1322 PWs) bands (ev): -13.6125 -13.6125 -2.9708 -2.9708 -2.0215 -2.0215 -1.7036 -1.7036 -1.2639 -1.2639 8.3070 8.3070 12.5263 12.5263 13.7592 13.7592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818-0.0532 ( 1360 PWs) bands (ev): -14.2078 -14.2078 -2.2403 -2.2403 -1.1227 -1.1227 -1.0074 -1.0074 -0.0088 -0.0088 9.9787 9.9787 11.1409 11.1409 11.5534 11.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6933 0.6933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818 0.1054 ( 1365 PWs) bands (ev): -14.1868 -14.1868 -2.2252 -2.2252 -1.3282 -1.3282 -1.0300 -1.0300 0.1010 0.1010 10.1121 10.1121 10.9059 10.9059 11.5867 11.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9228 0.9228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818 0.2640 ( 1366 PWs) bands (ev): -14.0619 -14.0619 -2.9837 -2.9837 -1.3548 -1.3548 -1.1362 -1.1362 0.5803 0.5803 9.2540 9.2540 10.3757 10.3758 11.5252 11.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818 0.4225 ( 1365 PWs) bands (ev): -13.8980 -13.8980 -3.7347 -3.7347 -1.3811 -1.3811 -1.2759 -1.2759 1.0062 1.0062 8.2110 8.2110 10.1839 10.1839 11.3586 11.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818-0.6875 ( 1369 PWs) bands (ev): -13.7927 -13.7927 -4.1371 -4.1371 -1.4791 -1.4791 -1.3244 -1.3244 1.2934 1.2934 7.6495 7.6495 10.0861 10.0861 11.0227 11.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818-0.5289 ( 1364 PWs) bands (ev): -13.8175 -13.8175 -4.0672 -4.0672 -1.5368 -1.5368 -1.2820 -1.2820 1.3705 1.3705 7.7166 7.7166 10.1691 10.1691 10.8971 10.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818-0.3703 ( 1364 PWs) bands (ev): -13.9547 -13.9547 -3.5733 -3.5733 -1.4675 -1.4675 -1.1878 -1.1878 1.1399 1.1399 8.4053 8.4053 10.2534 10.2534 11.2416 11.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0818-0.2117 ( 1363 PWs) bands (ev): -14.1151 -14.1151 -2.8592 -2.8592 -1.2695 -1.2695 -1.0866 -1.0866 0.5893 0.5893 9.3809 9.3809 10.4499 10.4499 12.1582 12.1582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0718-0.0925 ( 1365 PWs) bands (ev): -14.2039 -14.2039 -1.9721 -1.9721 -1.2813 -1.2813 -1.0670 -1.0670 -0.2020 -0.2020 9.7470 9.7470 10.6180 10.6180 12.0409 12.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0718 0.0660 ( 1360 PWs) bands (ev): -14.2078 -14.2078 -2.2403 -2.2403 -1.1227 -1.1227 -1.0074 -1.0074 -0.0088 -0.0088 9.9787 9.9787 11.1409 11.1409 11.5534 11.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6933 0.6933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0718 0.2246 ( 1363 PWs) bands (ev): -14.1015 -14.1015 -3.0429 -3.0429 -1.1908 -1.1908 -1.0531 -1.0531 0.7165 0.7165 9.6572 9.6572 10.2484 10.2484 11.8507 11.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0718 0.3832 ( 1361 PWs) bands (ev): -13.9387 -13.9387 -3.7636 -3.7636 -1.4102 -1.4102 -1.1003 -1.1003 1.2890 1.2890 8.4891 8.4891 9.9473 9.9473 11.3180 11.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0718-0.7268 ( 1367 PWs) bands (ev): -13.8137 -13.8137 -4.1652 -4.1652 -1.5645 -1.5645 -1.1710 -1.1710 1.4985 1.4985 7.7328 7.7328 9.8762 9.8762 10.9323 10.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-0.5682 ( 1374 PWs) bands (ev): -13.8093 -13.8093 -4.1078 -4.1078 -1.5717 -1.5717 -1.2323 -1.2323 1.3336 1.3336 7.6701 7.6701 9.9518 9.9518 11.1030 11.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-0.4097 ( 1369 PWs) bands (ev): -13.9285 -13.9285 -3.5880 -3.5880 -1.4473 -1.4473 -1.2456 -1.2456 0.8973 0.8973 8.2077 8.2077 10.1474 10.1474 11.6609 11.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0718-0.2511 ( 1372 PWs) bands (ev): -14.0917 -14.0917 -2.7539 -2.7539 -1.3217 -1.3217 -1.1663 -1.1663 0.3053 0.3053 9.0748 9.0748 10.2642 10.2642 12.1683 12.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2254-0.1319 ( 1372 PWs) bands (ev): -14.0917 -14.0917 -2.7539 -2.7539 -1.3217 -1.3217 -1.1663 -1.1663 0.3053 0.3053 9.0748 9.0748 10.2642 10.2642 12.1683 12.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2254 0.0267 ( 1363 PWs) bands (ev): -14.1151 -14.1151 -2.8592 -2.8592 -1.2695 -1.2695 -1.0866 -1.0866 0.5893 0.5893 9.3809 9.3809 10.4499 10.4499 12.1582 12.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2254 0.1853 ( 1364 PWs) bands (ev): -14.0382 -14.0382 -3.2602 -3.2602 -1.3079 -1.3079 -1.1837 -1.1837 0.9727 0.9727 9.4005 9.4005 10.5638 10.5638 11.2750 11.2750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2254 0.3438 ( 1363 PWs) bands (ev): -13.9004 -13.9004 -3.7020 -3.7020 -1.5013 -1.5013 -1.2735 -1.2735 1.1415 1.1415 9.3403 9.3403 9.4909 9.4909 11.5183 11.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2254-0.7661 ( 1364 PWs) bands (ev): -13.7800 -13.7800 -3.9425 -3.9425 -1.7666 -1.7666 -1.3440 -1.3440 1.0771 1.0772 8.6013 8.6013 9.8033 9.8033 11.3425 11.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2254-0.6076 ( 1369 PWs) bands (ev): -13.7539 -13.7539 -3.8547 -3.8547 -1.8846 -1.8846 -1.4592 -1.4592 0.9022 0.9022 8.3323 8.3324 10.1696 10.1696 11.3381 11.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2254-0.4490 ( 1374 PWs) bands (ev): -13.8394 -13.8394 -3.4603 -3.4603 -1.8486 -1.8486 -1.4738 -1.4738 0.6777 0.6777 8.5525 8.5525 10.2102 10.2102 11.2207 11.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2254-0.2904 ( 1373 PWs) bands (ev): -13.9800 -13.9800 -2.9886 -2.9886 -1.6666 -1.6666 -1.3006 -1.3006 0.4172 0.4172 8.9315 8.9315 10.0038 10.0038 11.5244 11.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790-0.1712 ( 1369 PWs) bands (ev): -13.9285 -13.9285 -3.5880 -3.5880 -1.4473 -1.4473 -1.2456 -1.2456 0.8973 0.8973 8.2077 8.2077 10.1474 10.1474 11.6609 11.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790-0.0126 ( 1364 PWs) bands (ev): -13.9547 -13.9547 -3.5733 -3.5733 -1.4675 -1.4675 -1.1878 -1.1878 1.1399 1.1399 8.4053 8.4053 10.2534 10.2534 11.2416 11.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790 0.1459 ( 1366 PWs) bands (ev): -13.9039 -13.9039 -3.5547 -3.5547 -1.6678 -1.6678 -1.2456 -1.2456 1.0394 1.0394 9.1585 9.1585 9.7472 9.7472 11.2846 11.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790 0.3045 ( 1360 PWs) bands (ev): -13.8029 -13.8029 -3.6076 -3.6076 -1.6917 -1.6917 -1.4862 -1.4862 0.5894 0.5894 9.0454 9.0454 10.2536 10.2536 11.8110 11.8110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790-0.8055 ( 1361 PWs) bands (ev): -13.7095 -13.7095 -3.5735 -3.5735 -1.8283 -1.8283 -1.7483 -1.7483 0.2402 0.2402 8.9141 8.9141 10.4760 10.4760 12.2182 12.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790-0.6469 ( 1367 PWs) bands (ev): -13.6817 -13.6817 -3.3356 -3.3356 -2.2273 -2.2273 -1.8980 -1.8980 0.2932 0.2932 8.9845 8.9845 10.6466 10.6466 11.7906 11.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790-0.4883 ( 1370 PWs) bands (ev): -13.7368 -13.7368 -3.2228 -3.2228 -2.3209 -2.3209 -1.7960 -1.7960 0.5036 0.5036 8.9483 8.9483 10.5684 10.5684 11.1897 11.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3790-0.3298 ( 1374 PWs) bands (ev): -13.8394 -13.8394 -3.4603 -3.4603 -1.8486 -1.8486 -1.4738 -1.4738 0.6777 0.6777 8.5525 8.5525 10.2102 10.2102 11.2207 11.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962 0.1042 ( 1374 PWs) bands (ev): -13.8093 -13.8093 -4.1078 -4.1078 -1.5717 -1.5717 -1.2323 -1.2323 1.3336 1.3336 7.6701 7.6701 9.9518 9.9518 11.1030 11.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962 0.2628 ( 1364 PWs) bands (ev): -13.8175 -13.8175 -4.0672 -4.0672 -1.5368 -1.5368 -1.2820 -1.2820 1.3705 1.3705 7.7166 7.7166 10.1691 10.1691 10.8971 10.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962 0.4213 ( 1362 PWs) bands (ev): -13.7733 -13.7733 -3.7946 -3.7946 -1.8859 -1.8859 -1.3446 -1.3446 0.8705 0.8705 8.5355 8.5355 10.0661 10.0661 11.2513 11.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962 0.5799 ( 1359 PWs) bands (ev): -13.7010 -13.7010 -3.4555 -3.4555 -2.0361 -2.0361 -1.6032 -1.6032 0.0706 0.0706 9.0281 9.0281 10.1830 10.1830 12.0310 12.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962-0.5301 ( 1351 PWs) bands (ev): -13.6428 -13.6428 -3.1652 -3.1652 -2.1669 -2.1669 -1.7280 -1.7280 -0.5674 -0.5674 8.5671 8.5671 11.7305 11.7305 12.7757 12.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962-0.3715 ( 1356 PWs) bands (ev): -13.6348 -13.6348 -2.8232 -2.8232 -2.6059 -2.6059 -1.9138 -1.9138 -0.3467 -0.3467 8.6919 8.6919 11.9048 11.9048 12.2218 12.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962-0.2129 ( 1367 PWs) bands (ev): -13.6817 -13.6817 -3.3356 -3.3356 -2.2273 -2.2273 -1.8980 -1.8980 0.2932 0.2932 8.9845 8.9845 10.6466 10.6466 11.7906 11.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6962-0.0544 ( 1369 PWs) bands (ev): -13.7539 -13.7539 -3.8547 -3.8547 -1.8846 -1.8846 -1.4592 -1.4592 0.9022 0.9022 8.3324 8.3324 10.1696 10.1696 11.3381 11.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426 0.0648 ( 1367 PWs) bands (ev): -13.8137 -13.8137 -4.1652 -4.1652 -1.5645 -1.5645 -1.1710 -1.1710 1.4985 1.4985 7.7328 7.7328 9.8762 9.8762 10.9323 10.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426 0.2234 ( 1369 PWs) bands (ev): -13.7927 -13.7927 -4.1371 -4.1371 -1.4791 -1.4791 -1.3244 -1.3244 1.2934 1.2934 7.6495 7.6495 10.0861 10.0861 11.0227 11.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426 0.3820 ( 1361 PWs) bands (ev): -13.7285 -13.7285 -3.8113 -3.8113 -1.9167 -1.9167 -1.4387 -1.4387 0.6647 0.6647 8.2796 8.2796 10.5029 10.5029 11.2468 11.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426 0.5406 ( 1353 PWs) bands (ev): -13.6569 -13.6569 -3.2255 -3.2255 -2.3223 -2.3223 -1.8107 -1.8107 -0.0157 -0.0157 9.0575 9.0575 10.4865 10.4865 11.6958 11.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426-0.5694 ( 1340 PWs) bands (ev): -13.6206 -13.6206 -2.8538 -2.8538 -2.2390 -2.2390 -2.1627 -2.1627 -0.5517 -0.5517 8.7566 8.7566 11.6790 11.6790 11.7774 11.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426-0.4109 ( 1351 PWs) bands (ev): -13.6428 -13.6428 -3.1652 -3.1652 -2.1669 -2.1669 -1.7280 -1.7280 -0.5674 -0.5674 8.5671 8.5671 11.7305 11.7305 12.7757 12.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426-0.2523 ( 1361 PWs) bands (ev): -13.7095 -13.7095 -3.5735 -3.5735 -1.8283 -1.8283 -1.7483 -1.7483 0.2402 0.2402 8.9141 8.9141 10.4760 10.4760 12.2182 12.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5426-0.0937 ( 1364 PWs) bands (ev): -13.7800 -13.7800 -3.9425 -3.9425 -1.7666 -1.7666 -1.3440 -1.3440 1.0771 1.0772 8.6013 8.6013 9.8033 9.8033 11.3425 11.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890 0.0255 ( 1361 PWs) bands (ev): -13.9387 -13.9387 -3.7636 -3.7636 -1.4102 -1.4102 -1.1003 -1.1003 1.2890 1.2890 8.4891 8.4891 9.9473 9.9473 11.3180 11.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890 0.1841 ( 1365 PWs) bands (ev): -13.8980 -13.8980 -3.7347 -3.7347 -1.3811 -1.3811 -1.2759 -1.2759 1.0062 1.0062 8.2110 8.2110 10.1839 10.1839 11.3586 11.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890 0.3426 ( 1362 PWs) bands (ev): -13.7997 -13.7997 -3.5378 -3.5378 -1.9114 -1.9114 -1.3687 -1.3687 0.5604 0.5604 8.5338 8.5338 10.3100 10.3100 11.0760 11.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890 0.5012 ( 1351 PWs) bands (ev): -13.6989 -13.6989 -3.2134 -3.2134 -2.4092 -2.4092 -1.6381 -1.6381 0.1926 0.1926 8.9754 8.9754 10.4091 10.4091 11.3564 11.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890-0.6088 ( 1353 PWs) bands (ev): -13.6569 -13.6569 -3.2255 -3.2255 -2.3223 -2.3223 -1.8107 -1.8107 -0.0157 -0.0157 9.0575 9.0575 10.4865 10.4865 11.6958 11.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890-0.4502 ( 1359 PWs) bands (ev): -13.7010 -13.7010 -3.4555 -3.4555 -2.0361 -2.0361 -1.6032 -1.6032 0.0706 0.0706 9.0281 9.0281 10.1830 10.1830 12.0310 12.0310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890-0.2916 ( 1360 PWs) bands (ev): -13.8029 -13.8029 -3.6076 -3.6076 -1.6917 -1.6917 -1.4862 -1.4862 0.5894 0.5894 9.0454 9.0454 10.2536 10.2536 11.8110 11.8110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3890-0.1331 ( 1363 PWs) bands (ev): -13.9004 -13.9004 -3.7020 -3.7020 -1.5013 -1.5013 -1.2735 -1.2735 1.1415 1.1415 9.3403 9.3403 9.4909 9.4909 11.5183 11.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354-0.0138 ( 1363 PWs) bands (ev): -14.1015 -14.1015 -3.0429 -3.0429 -1.1908 -1.1908 -1.0531 -1.0531 0.7165 0.7165 9.6572 9.6572 10.2484 10.2484 11.8507 11.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354 0.1447 ( 1366 PWs) bands (ev): -14.0619 -14.0619 -2.9837 -2.9837 -1.3548 -1.3548 -1.1362 -1.1362 0.5803 0.5803 9.2540 9.2540 10.3757 10.3757 11.5251 11.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354 0.3033 ( 1368 PWs) bands (ev): -13.9392 -13.9392 -3.1574 -3.1574 -1.7714 -1.7714 -1.2072 -1.2072 0.5510 0.5510 9.0349 9.0349 9.9862 9.9862 11.1583 11.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354 0.4619 ( 1362 PWs) bands (ev): -13.7997 -13.7997 -3.5378 -3.5378 -1.9114 -1.9114 -1.3687 -1.3687 0.5604 0.5604 8.5338 8.5338 10.3100 10.3100 11.0760 11.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354-0.6481 ( 1361 PWs) bands (ev): -13.7285 -13.7285 -3.8113 -3.8113 -1.9167 -1.9167 -1.4387 -1.4387 0.6647 0.6647 8.2796 8.2796 10.5029 10.5029 11.2468 11.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354-0.4895 ( 1362 PWs) bands (ev): -13.7733 -13.7733 -3.7946 -3.7946 -1.8859 -1.8859 -1.3446 -1.3446 0.8705 0.8705 8.5355 8.5355 10.0661 10.0661 11.2513 11.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354-0.3310 ( 1366 PWs) bands (ev): -13.9039 -13.9039 -3.5547 -3.5547 -1.6678 -1.6678 -1.2456 -1.2456 1.0394 1.0394 9.1585 9.1585 9.7472 9.7472 11.2846 11.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2354-0.1724 ( 1364 PWs) bands (ev): -14.0382 -14.0382 -3.2602 -3.2602 -1.3079 -1.3079 -1.1837 -1.1837 0.9727 0.9727 9.4005 9.4005 10.5638 10.5638 11.2750 11.2750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.1064 ( 1365 PWs) bands (ev): -14.0511 -14.0511 -3.2876 -3.2876 -1.1924 -1.1924 -1.0946 -1.0946 0.8455 0.8455 8.6263 8.6263 10.7417 10.7417 11.6678 11.6679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.0522 ( 1366 PWs) bands (ev): -14.0619 -14.0619 -2.9837 -2.9837 -1.3548 -1.3548 -1.1362 -1.1362 0.5803 0.5803 9.2540 9.2540 10.3757 10.3758 11.5251 11.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.2108 ( 1369 PWs) bands (ev): -13.9815 -13.9815 -2.9677 -2.9677 -1.6444 -1.6444 -1.2094 -1.2094 0.3285 0.3285 9.7124 9.7124 9.7321 9.7321 12.2071 12.2073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636 0.3694 ( 1372 PWs) bands (ev): -13.8520 -13.8520 -3.3235 -3.3235 -1.7575 -1.7575 -1.3560 -1.3560 0.2451 0.2451 9.1745 9.1745 9.9531 9.9531 11.9383 11.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.7406 ( 1365 PWs) bands (ev): -13.7482 -13.7482 -3.6461 -3.6461 -1.9883 -1.9883 -1.4560 -1.4560 0.5027 0.5027 8.6800 8.6800 10.3634 10.3634 11.8207 11.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.5821 ( 1369 PWs) bands (ev): -13.7364 -13.7364 -3.7663 -3.7663 -2.1487 -2.1487 -1.4130 -1.4130 0.9006 0.9006 8.4398 8.4398 10.3373 10.3373 11.4413 11.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.4235 ( 1362 PWs) bands (ev): -13.8243 -13.8243 -3.7323 -3.7323 -1.9401 -1.9401 -1.3029 -1.3029 1.1817 1.1817 8.4302 8.4302 9.9950 9.9950 11.1772 11.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1636-0.2649 ( 1364 PWs) bands (ev): -13.9547 -13.9547 -3.5733 -3.5733 -1.4675 -1.4675 -1.1878 -1.1878 1.1399 1.1399 8.4053 8.4053 10.2534 10.2534 11.2416 11.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100-0.1457 ( 1372 PWs) bands (ev): -14.0917 -14.0917 -2.7539 -2.7539 -1.3217 -1.3217 -1.1663 -1.1663 0.3053 0.3053 9.0748 9.0748 10.2642 10.2642 12.1683 12.1684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100 0.0129 ( 1364 PWs) bands (ev): -14.1270 -14.1270 -2.5659 -2.5659 -1.4304 -1.4304 -1.0564 -1.0564 0.3377 0.3377 9.3206 9.3206 10.6255 10.6255 11.6599 11.6599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100 0.1714 ( 1366 PWs) bands (ev): -14.0619 -14.0619 -2.9837 -2.9837 -1.3548 -1.3548 -1.1362 -1.1362 0.5803 0.5803 9.2540 9.2540 10.3757 10.3757 11.5251 11.5251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100 0.3300 ( 1361 PWs) bands (ev): -13.9294 -13.9294 -3.5401 -3.5401 -1.4209 -1.4209 -1.3032 -1.3032 0.8872 0.8872 9.1665 9.1665 9.5352 9.5352 12.0042 12.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100-0.7800 ( 1362 PWs) bands (ev): -13.8039 -13.8039 -3.8991 -3.8991 -1.6899 -1.6899 -1.4353 -1.4353 1.1498 1.1498 8.6141 8.6141 9.7174 9.7174 11.4812 11.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100-0.6214 ( 1365 PWs) bands (ev): -13.7643 -13.7643 -3.9419 -3.9419 -1.8302 -1.8302 -1.5463 -1.5463 1.2297 1.2297 8.3580 8.3580 9.9934 9.9934 11.2855 11.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100-0.4628 ( 1365 PWs) bands (ev): -13.8371 -13.8371 -3.6768 -3.6768 -1.7454 -1.7454 -1.5294 -1.5294 1.0515 1.0515 8.5600 8.5600 9.9398 9.9398 11.4827 11.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0100-0.3043 ( 1371 PWs) bands (ev): -13.9738 -13.9738 -3.2255 -3.2255 -1.4809 -1.4809 -1.3741 -1.3741 0.6558 0.6558 8.9230 8.9230 9.8170 9.8170 12.1103 12.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1436-0.1850 ( 1372 PWs) bands (ev): -14.0397 -14.0397 -2.6433 -2.6433 -1.4903 -1.4903 -1.2349 -1.2349 -0.1100 -0.1100 9.4052 9.4052 9.6908 9.6908 12.8882 12.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1436-0.0265 ( 1372 PWs) bands (ev): -14.0917 -14.0917 -2.7539 -2.7539 -1.3217 -1.3217 -1.1663 -1.1663 0.3053 0.3053 9.0748 9.0748 10.2642 10.2642 12.1683 12.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1436 0.1321 ( 1365 PWs) bands (ev): -14.0511 -14.0511 -3.2876 -3.2876 -1.1924 -1.1924 -1.0946 -1.0946 0.8455 0.8455 8.6263 8.6263 10.7417 10.7417 11.6679 11.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1436 0.2907 ( 1361 PWs) bands (ev): -13.9387 -13.9387 -3.7636 -3.7636 -1.4102 -1.4102 -1.1003 -1.1003 1.2890 1.2890 8.4891 8.4891 9.9473 9.9473 11.3180 11.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1436-0.8193 ( 1361 PWs) bands (ev): -13.8168 -13.8168 -3.9859 -3.9859 -1.8289 -1.8289 -1.1762 -1.1762 1.4035 1.4035 8.5759 8.5759 9.4763 9.4763 11.1797 11.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1436-0.6607 ( 1371 PWs) bands (ev): -13.7599 -13.7599 -3.8949 -3.8949 -2.1158 -2.1158 -1.2928 -1.2928 1.1282 1.1282 8.5681 8.5681 9.8315 9.8315 11.4580 11.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1436-0.5022 ( 1367 PWs) bands (ev): -13.8051 -13.8051 -3.5384 -3.5384 -2.0671 -2.0671 -1.3822 -1.3822 0.6221 0.6221 8.8138 8.8138 10.0067 10.0067 12.0631 12.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1436-0.3436 ( 1368 PWs) bands (ev): -13.9224 -13.9224 -3.0535 -3.0535 -1.7142 -1.7142 -1.3764 -1.3764 0.0801 0.0801 9.2361 9.2361 9.6977 9.6977 12.6069 12.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972-0.2244 ( 1368 PWs) bands (ev): -13.9224 -13.9224 -3.0535 -3.0535 -1.7142 -1.7142 -1.3764 -1.3764 0.0801 0.0801 9.2361 9.2361 9.6977 9.6977 12.6069 12.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972-0.0658 ( 1371 PWs) bands (ev): -13.9738 -13.9738 -3.2255 -3.2255 -1.4809 -1.4809 -1.3741 -1.3741 0.6558 0.6558 8.9230 8.9230 9.8170 9.8170 12.1102 12.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972 0.0928 ( 1364 PWs) bands (ev): -13.9547 -13.9547 -3.5733 -3.5733 -1.4675 -1.4675 -1.1878 -1.1878 1.1399 1.1399 8.4053 8.4053 10.2534 10.2534 11.2416 11.2416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972 0.2513 ( 1363 PWs) bands (ev): -13.8752 -13.8752 -3.8845 -3.8845 -1.3928 -1.3928 -1.2926 -1.2926 1.2562 1.2562 8.2259 8.2259 10.4941 10.4941 10.8309 10.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972-0.8587 ( 1364 PWs) bands (ev): -13.7800 -13.7800 -3.9425 -3.9425 -1.7666 -1.7666 -1.3440 -1.3440 1.0771 1.0771 8.6013 8.6013 9.8033 9.8033 11.3425 11.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972-0.7001 ( 1371 PWs) bands (ev): -13.7259 -13.7259 -3.6681 -3.6681 -2.2152 -2.2152 -1.5271 -1.5271 0.7794 0.7794 9.2576 9.2576 9.5678 9.5678 11.6888 11.6888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972-0.5415 ( 1380 PWs) bands (ev): -13.7467 -13.7467 -3.2023 -3.2023 -2.3642 -2.3642 -1.7649 -1.7649 0.4402 0.4402 9.3923 9.3923 10.0625 10.0625 11.5073 11.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2972-0.3830 ( 1376 PWs) bands (ev): -13.8288 -13.8288 -3.0287 -3.0287 -1.9014 -1.9014 -1.8131 -1.8131 0.0926 0.0926 9.4909 9.4909 9.7700 9.7700 11.8323 11.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780 0.0510 ( 1367 PWs) bands (ev): -13.8051 -13.8051 -3.5384 -3.5384 -2.0671 -2.0671 -1.3822 -1.3822 0.6221 0.6221 8.8138 8.8138 10.0067 10.0067 12.0631 12.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780 0.2096 ( 1365 PWs) bands (ev): -13.8371 -13.8371 -3.6768 -3.6768 -1.7454 -1.7454 -1.5294 -1.5294 1.0515 1.0515 8.5600 8.5600 9.9398 9.9398 11.4827 11.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780 0.3682 ( 1362 PWs) bands (ev): -13.8243 -13.8243 -3.7323 -3.7323 -1.9401 -1.9401 -1.3029 -1.3029 1.1817 1.1817 8.4302 8.4302 9.9950 9.9950 11.1772 11.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780 0.5267 ( 1362 PWs) bands (ev): -13.7733 -13.7733 -3.7946 -3.7946 -1.8859 -1.8859 -1.3446 -1.3446 0.8705 0.8705 8.5355 8.5355 10.0661 10.0661 11.2513 11.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780-0.5833 ( 1357 PWs) bands (ev): -13.7140 -13.7140 -3.7124 -3.7124 -1.8764 -1.8764 -1.5716 -1.5716 0.4225 0.4225 8.6095 8.6095 10.7370 10.7370 11.4592 11.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780-0.4247 ( 1367 PWs) bands (ev): -13.6817 -13.6817 -3.3356 -3.3356 -2.2273 -2.2273 -1.8980 -1.8980 0.2932 0.2932 8.9845 8.9845 10.6466 10.6466 11.7906 11.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780-0.2661 ( 1384 PWs) bands (ev): -13.6955 -13.6955 -2.8327 -2.8327 -2.4359 -2.4359 -2.3467 -2.3467 0.3987 0.3987 9.6074 9.6074 10.5595 10.5595 10.8993 10.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7780-0.1076 ( 1380 PWs) bands (ev): -13.7467 -13.7467 -3.2023 -3.2023 -2.3642 -2.3642 -1.7649 -1.7649 0.4402 0.4402 9.3923 9.3923 10.0625 10.0625 11.5073 11.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244 0.0117 ( 1371 PWs) bands (ev): -13.7599 -13.7599 -3.8949 -3.8949 -2.1158 -2.1158 -1.2928 -1.2928 1.1282 1.1282 8.5681 8.5681 9.8315 9.8315 11.4580 11.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244 0.1702 ( 1365 PWs) bands (ev): -13.7643 -13.7643 -3.9419 -3.9419 -1.8302 -1.8302 -1.5463 -1.5463 1.2297 1.2297 8.3580 8.3580 9.9934 9.9934 11.2855 11.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244 0.3288 ( 1369 PWs) bands (ev): -13.7364 -13.7364 -3.7663 -3.7663 -2.1487 -2.1487 -1.4130 -1.4130 0.9006 0.9006 8.4398 8.4398 10.3373 10.3373 11.4413 11.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244 0.4874 ( 1362 PWs) bands (ev): -13.6918 -13.6918 -3.4742 -3.4742 -2.3635 -2.3635 -1.5147 -1.5147 0.3972 0.3972 9.0377 9.0377 9.9568 9.9568 11.7238 11.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244-0.6226 ( 1353 PWs) bands (ev): -13.6569 -13.6569 -3.2255 -3.2255 -2.3223 -2.3223 -1.8107 -1.8107 -0.0157 -0.0157 9.0575 9.0575 10.4865 10.4865 11.6958 11.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244-0.4640 ( 1353 PWs) bands (ev): -13.6527 -13.6527 -2.9645 -2.9645 -2.7014 -2.7014 -1.6674 -1.6674 -0.1336 -0.1336 8.7433 8.7433 11.4887 11.4887 12.1394 12.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244-0.3055 ( 1367 PWs) bands (ev): -13.6817 -13.6817 -3.3356 -3.3356 -2.2273 -2.2273 -1.8980 -1.8980 0.2932 0.2932 8.9845 8.9845 10.6466 10.6466 11.7906 11.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6244-0.1469 ( 1371 PWs) bands (ev): -13.7259 -13.7259 -3.6681 -3.6681 -2.2152 -2.2152 -1.5271 -1.5271 0.7794 0.7794 9.2576 9.2576 9.5678 9.5678 11.6888 11.6888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708-0.0277 ( 1361 PWs) bands (ev): -13.8168 -13.8168 -3.9859 -3.9859 -1.8289 -1.8289 -1.1762 -1.1762 1.4035 1.4035 8.5759 8.5759 9.4763 9.4763 11.1797 11.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708 0.1309 ( 1362 PWs) bands (ev): -13.8039 -13.8039 -3.8991 -3.8991 -1.6899 -1.6899 -1.4353 -1.4353 1.1498 1.1498 8.6141 8.6141 9.7174 9.7174 11.4812 11.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708 0.2895 ( 1365 PWs) bands (ev): -13.7482 -13.7482 -3.6461 -3.6461 -1.9883 -1.9883 -1.4560 -1.4560 0.5027 0.5027 8.6800 8.6800 10.3634 10.3634 11.8207 11.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708 0.4480 ( 1361 PWs) bands (ev): -13.6813 -13.6813 -3.1712 -3.1712 -2.3996 -2.3996 -1.7353 -1.7353 0.0437 0.0437 9.2226 9.2226 10.3429 10.3429 11.4551 11.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708-0.6619 ( 1358 PWs) bands (ev): -13.6430 -13.6430 -2.5830 -2.5830 -2.4983 -2.4983 -2.4320 -2.4320 -0.0588 -0.0588 9.8851 9.8851 10.3242 10.3242 10.6499 10.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708-0.5034 ( 1353 PWs) bands (ev): -13.6569 -13.6569 -3.2255 -3.2255 -2.3223 -2.3223 -1.8107 -1.8107 -0.0157 -0.0157 9.0575 9.0575 10.4865 10.4865 11.6958 11.6958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708-0.3448 ( 1357 PWs) bands (ev): -13.7140 -13.7140 -3.7124 -3.7124 -1.8764 -1.8764 -1.5716 -1.5716 0.4225 0.4225 8.6095 8.6095 10.7370 10.7370 11.4592 11.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4708-0.1862 ( 1364 PWs) bands (ev): -13.7800 -13.7800 -3.9425 -3.9425 -1.7666 -1.7666 -1.3440 -1.3440 1.0771 1.0771 8.6013 8.6013 9.8033 9.8033 11.3425 11.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172-0.0670 ( 1361 PWs) bands (ev): -13.9387 -13.9387 -3.7636 -3.7636 -1.4102 -1.4102 -1.1003 -1.1003 1.2890 1.2890 8.4891 8.4891 9.9473 9.9473 11.3180 11.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172 0.0916 ( 1361 PWs) bands (ev): -13.9294 -13.9294 -3.5401 -3.5401 -1.4209 -1.4209 -1.3032 -1.3032 0.8872 0.8872 9.1665 9.1665 9.5352 9.5352 12.0042 12.0042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172 0.2501 ( 1372 PWs) bands (ev): -13.8520 -13.8520 -3.3235 -3.3235 -1.7575 -1.7575 -1.3560 -1.3560 0.2451 0.2451 9.1745 9.1745 9.9531 9.9531 11.9383 11.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172 0.4087 ( 1368 PWs) bands (ev): -13.7489 -13.7489 -3.1784 -3.1784 -2.0824 -2.0824 -1.5931 -1.5931 -0.0943 -0.0943 9.3306 9.3306 9.9665 9.9665 11.6728 11.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172-0.7013 ( 1361 PWs) bands (ev): -13.6813 -13.6813 -3.1712 -3.1712 -2.3996 -2.3996 -1.7353 -1.7353 0.0437 0.0437 9.2226 9.2226 10.3429 10.3429 11.4551 11.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172-0.5427 ( 1362 PWs) bands (ev): -13.6918 -13.6918 -3.4742 -3.4742 -2.3635 -2.3635 -1.5147 -1.5147 0.3972 0.3972 9.0377 9.0377 9.9568 9.9568 11.7238 11.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172-0.3842 ( 1362 PWs) bands (ev): -13.7733 -13.7733 -3.7946 -3.7946 -1.8859 -1.8859 -1.3446 -1.3446 0.8705 0.8705 8.5355 8.5355 10.0661 10.0661 11.2513 11.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3172-0.2256 ( 1363 PWs) bands (ev): -13.8752 -13.8752 -3.8845 -3.8845 -1.3928 -1.3928 -1.2926 -1.2926 1.2562 1.2562 8.2259 8.2259 10.4941 10.4941 10.8309 10.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454-0.1595 ( 1365 PWs) bands (ev): -13.8836 -13.8836 -4.0388 -4.0388 -1.2936 -1.2936 -1.1434 -1.1434 1.4103 1.4103 7.5549 7.5549 10.1057 10.1057 11.0360 11.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454-0.0010 ( 1365 PWs) bands (ev): -13.8980 -13.8980 -3.7347 -3.7347 -1.3811 -1.3811 -1.2759 -1.2759 1.0062 1.0062 8.2110 8.2110 10.1839 10.1839 11.3586 11.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454 0.1576 ( 1372 PWs) bands (ev): -13.8520 -13.8520 -3.3235 -3.3235 -1.7575 -1.7575 -1.3560 -1.3560 0.2451 0.2451 9.1745 9.1745 9.9531 9.9531 11.9383 11.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454 0.3162 ( 1377 PWs) bands (ev): -13.7707 -13.7707 -3.1174 -3.1174 -1.9343 -1.9343 -1.3831 -1.3831 -0.5438 -0.5438 8.8911 8.8911 10.8132 10.8132 12.9868 12.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454-0.7938 ( 1368 PWs) bands (ev): -13.7017 -13.7017 -3.0689 -3.0689 -2.3034 -2.3034 -1.5390 -1.5390 -0.4627 -0.4627 8.8309 8.8309 11.1692 11.1692 12.6150 12.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454-0.6352 ( 1358 PWs) bands (ev): -13.6876 -13.6876 -3.1979 -3.1979 -2.6583 -2.6583 -1.5227 -1.5227 0.2005 0.2005 8.8905 8.8905 10.8830 10.8830 12.2888 12.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454-0.4767 ( 1369 PWs) bands (ev): -13.7364 -13.7364 -3.7663 -3.7663 -2.1487 -2.1487 -1.4130 -1.4130 0.9006 0.9006 8.4398 8.4398 10.3373 10.3373 11.4413 11.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2454-0.3181 ( 1364 PWs) bands (ev): -13.8175 -13.8175 -4.0672 -4.0672 -1.5368 -1.5368 -1.2820 -1.2820 1.3705 1.3705 7.7166 7.7166 10.1691 10.1691 10.8971 10.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918-0.1989 ( 1369 PWs) bands (ev): -13.9285 -13.9285 -3.5880 -3.5880 -1.4473 -1.4473 -1.2456 -1.2456 0.8973 0.8973 8.2077 8.2077 10.1474 10.1474 11.6609 11.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918-0.0403 ( 1365 PWs) bands (ev): -13.9701 -13.9701 -3.3243 -3.3243 -1.5380 -1.5380 -1.1769 -1.1769 0.7930 0.7930 8.3885 8.3885 10.6160 10.6160 10.8612 10.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918 0.1183 ( 1368 PWs) bands (ev): -13.9392 -13.9392 -3.1574 -3.1574 -1.7714 -1.7714 -1.2072 -1.2072 0.5510 0.5510 9.0349 9.0349 9.9862 9.9862 11.1583 11.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918 0.2768 ( 1372 PWs) bands (ev): -13.8520 -13.8520 -3.3235 -3.3235 -1.7575 -1.7575 -1.3560 -1.3560 0.2451 0.2451 9.1745 9.1745 9.9531 9.9531 11.9383 11.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918-0.8332 ( 1364 PWs) bands (ev): -13.7579 -13.7579 -3.4821 -3.4821 -1.9600 -1.9600 -1.6166 -1.6166 0.3523 0.3523 9.0798 9.0798 10.2208 10.2208 12.4995 12.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918-0.6746 ( 1362 PWs) bands (ev): -13.7139 -13.7139 -3.4869 -3.4869 -2.2858 -2.2858 -1.8169 -1.8169 0.7572 0.7572 9.0956 9.0956 10.4173 10.4173 11.8095 11.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918-0.5160 ( 1376 PWs) bands (ev): -13.7476 -13.7476 -3.5691 -3.5691 -2.1927 -2.1927 -1.7833 -1.7833 1.0481 1.0481 8.9867 8.9867 10.1610 10.1610 11.3862 11.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0918-0.3574 ( 1365 PWs) bands (ev): -13.8371 -13.8371 -3.6768 -3.6768 -1.7454 -1.7454 -1.5294 -1.5294 1.0515 1.0515 8.5600 8.5600 9.9398 9.9398 11.4827 11.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618-0.2382 ( 1368 PWs) bands (ev): -13.9224 -13.9224 -3.0535 -3.0535 -1.7142 -1.7142 -1.3764 -1.3764 0.0801 0.0801 9.2361 9.2361 9.6977 9.6977 12.6069 12.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618-0.0797 ( 1373 PWs) bands (ev): -13.9800 -13.9800 -2.9886 -2.9886 -1.6666 -1.6666 -1.3006 -1.3006 0.4172 0.4172 8.9315 8.9315 10.0038 10.0038 11.5244 11.5244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618 0.0789 ( 1365 PWs) bands (ev): -13.9701 -13.9701 -3.3243 -3.3243 -1.5380 -1.5380 -1.1769 -1.1769 0.7930 0.7930 8.3885 8.3885 10.6160 10.6160 10.8612 10.8612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618 0.2375 ( 1365 PWs) bands (ev): -13.8980 -13.8980 -3.7347 -3.7347 -1.3811 -1.3811 -1.2759 -1.2759 1.0062 1.0062 8.2110 8.2110 10.1839 10.1839 11.3586 11.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618-0.8725 ( 1362 PWs) bands (ev): -13.8039 -13.8039 -3.8991 -3.8991 -1.6899 -1.6899 -1.4353 -1.4353 1.1498 1.1498 8.6141 8.6141 9.7174 9.7174 11.4812 11.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618-0.7139 ( 1371 PWs) bands (ev): -13.7438 -13.7438 -3.7438 -3.7438 -2.1359 -2.1359 -1.6582 -1.6582 1.1329 1.1329 9.2564 9.2564 9.6109 9.6109 11.4955 11.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618-0.5554 ( 1373 PWs) bands (ev): -13.7546 -13.7546 -3.4129 -3.4129 -2.3180 -2.3180 -1.7796 -1.7796 0.8430 0.8430 9.3757 9.3757 9.9842 9.9842 11.7384 11.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0618-0.3968 ( 1371 PWs) bands (ev): -13.8294 -13.8294 -3.2143 -3.2143 -2.0189 -2.0189 -1.6472 -1.6472 0.3570 0.3570 9.3730 9.3730 9.7840 9.7840 12.4343 12.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154-0.2776 ( 1374 PWs) bands (ev): -13.8690 -13.8690 -2.9067 -2.9067 -1.6865 -1.6865 -1.3947 -1.3947 -0.7115 -0.7115 9.0219 9.0219 10.2987 10.2987 13.8522 13.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154-0.1190 ( 1368 PWs) bands (ev): -13.9224 -13.9224 -3.0535 -3.0535 -1.7142 -1.7142 -1.3764 -1.3764 0.0801 0.0801 9.2361 9.2361 9.6977 9.6977 12.6069 12.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154 0.0396 ( 1369 PWs) bands (ev): -13.9285 -13.9285 -3.5880 -3.5880 -1.4473 -1.4473 -1.2456 -1.2456 0.8973 0.8973 8.2077 8.2077 10.1474 10.1474 11.6609 11.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154 0.1981 ( 1365 PWs) bands (ev): -13.8836 -13.8836 -4.0388 -4.0388 -1.2936 -1.2936 -1.1434 -1.1434 1.4103 1.4103 7.5549 7.5549 10.1057 10.1057 11.0360 11.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154-0.9118 ( 1367 PWs) bands (ev): -13.8137 -13.8137 -4.1652 -4.1652 -1.5645 -1.5645 -1.1710 -1.1710 1.4985 1.4985 7.7328 7.7328 9.8762 9.8762 10.9323 10.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154-0.7533 ( 1371 PWs) bands (ev): -13.7599 -13.7599 -3.8949 -3.8949 -2.1158 -2.1158 -1.2928 -1.2928 1.1282 1.1282 8.5681 8.5681 9.8315 9.8315 11.4580 11.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154-0.5947 ( 1378 PWs) bands (ev): -13.7539 -13.7539 -3.2699 -3.2699 -2.5852 -2.5852 -1.4359 -1.4359 0.4610 0.4610 9.1469 9.1469 10.2659 10.2659 12.3883 12.3883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2154-0.4361 ( 1375 PWs) bands (ev): -13.7992 -13.7992 -2.9305 -2.9305 -2.2619 -2.2619 -1.5136 -1.5136 -0.3047 -0.3047 9.0405 9.0405 10.5778 10.5778 13.1409 13.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598-0.0022 ( 1375 PWs) bands (ev): -13.7992 -13.7992 -2.9305 -2.9305 -2.2619 -2.2619 -1.5136 -1.5136 -0.3047 -0.3047 9.0405 9.0405 10.5778 10.5778 13.1409 13.1410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598 0.1564 ( 1371 PWs) bands (ev): -13.8294 -13.8294 -3.2143 -3.2143 -2.0189 -2.0189 -1.6472 -1.6472 0.3570 0.3570 9.3730 9.3730 9.7840 9.7840 12.4343 12.4343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598 0.3150 ( 1365 PWs) bands (ev): -13.8371 -13.8371 -3.6768 -3.6768 -1.7454 -1.7454 -1.5294 -1.5294 1.0515 1.0515 8.5600 8.5600 9.9398 9.9398 11.4827 11.4827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598 0.4735 ( 1364 PWs) bands (ev): -13.8175 -13.8175 -4.0672 -4.0672 -1.5368 -1.5368 -1.2820 -1.2820 1.3705 1.3705 7.7166 7.7166 10.1691 10.1691 10.8971 10.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598-0.6364 ( 1358 PWs) bands (ev): -13.7828 -13.7828 -4.1550 -4.1550 -1.4509 -1.4509 -1.3508 -1.3508 1.2648 1.2648 7.6485 7.6485 10.2745 10.2745 10.8299 10.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598-0.4779 ( 1369 PWs) bands (ev): -13.7539 -13.7539 -3.8547 -3.8547 -1.8846 -1.8846 -1.4592 -1.4592 0.9022 0.9022 8.3324 8.3324 10.1696 10.1696 11.3381 11.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598-0.3193 ( 1380 PWs) bands (ev): -13.7467 -13.7467 -3.2023 -3.2023 -2.3642 -2.3642 -1.7649 -1.7649 0.4402 0.4402 9.3923 9.3923 10.0625 10.0625 11.5073 11.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8598-0.1607 ( 1386 PWs) bands (ev): -13.7651 -13.7651 -2.7619 -2.7619 -2.3517 -2.3517 -1.9657 -1.9657 -0.0780 -0.0780 9.3023 9.3023 10.5854 10.5854 11.9028 11.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062-0.0415 ( 1378 PWs) bands (ev): -13.7539 -13.7539 -3.2699 -3.2699 -2.5852 -2.5852 -1.4359 -1.4359 0.4610 0.4610 9.1469 9.1469 10.2659 10.2659 12.3883 12.3883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062 0.1171 ( 1373 PWs) bands (ev): -13.7546 -13.7546 -3.4129 -3.4129 -2.3180 -2.3180 -1.7796 -1.7796 0.8430 0.8430 9.3757 9.3757 9.9842 9.9842 11.7384 11.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062 0.2756 ( 1376 PWs) bands (ev): -13.7476 -13.7476 -3.5691 -3.5691 -2.1927 -2.1927 -1.7833 -1.7833 1.0481 1.0481 8.9867 8.9867 10.1610 10.1610 11.3862 11.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062 0.4342 ( 1369 PWs) bands (ev): -13.7364 -13.7364 -3.7663 -3.7663 -2.1487 -2.1487 -1.4130 -1.4130 0.9006 0.9006 8.4398 8.4398 10.3373 10.3373 11.4413 11.4413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062-0.6758 ( 1361 PWs) bands (ev): -13.7285 -13.7285 -3.8113 -3.8113 -1.9167 -1.9167 -1.4387 -1.4387 0.6647 0.6647 8.2796 8.2796 10.5029 10.5029 11.2468 11.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062-0.5172 ( 1362 PWs) bands (ev): -13.7290 -13.7290 -3.5664 -3.5664 -2.1359 -2.1359 -1.4906 -1.4906 0.5128 0.5128 8.4324 8.4324 10.8709 10.8709 11.1485 11.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062-0.3586 ( 1370 PWs) bands (ev): -13.7368 -13.7368 -3.2228 -3.2228 -2.3209 -2.3209 -1.7960 -1.7960 0.5036 0.5036 8.9483 8.9483 10.5684 10.5684 11.1897 11.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7062-0.2001 ( 1380 PWs) bands (ev): -13.7467 -13.7467 -3.2023 -3.2023 -2.3642 -2.3642 -1.7649 -1.7649 0.4402 0.4402 9.3923 9.3923 10.0625 10.0625 11.5073 11.5073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526-0.0809 ( 1371 PWs) bands (ev): -13.7599 -13.7599 -3.8949 -3.8949 -2.1158 -2.1158 -1.2928 -1.2928 1.1282 1.1282 8.5681 8.5681 9.8315 9.8315 11.4580 11.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526 0.0777 ( 1371 PWs) bands (ev): -13.7438 -13.7438 -3.7438 -3.7438 -2.1359 -2.1359 -1.6582 -1.6582 1.1329 1.1329 9.2564 9.2564 9.6109 9.6109 11.4955 11.4955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526 0.2363 ( 1362 PWs) bands (ev): -13.7139 -13.7139 -3.4869 -3.4869 -2.2858 -2.2858 -1.8169 -1.8169 0.7572 0.7572 9.0956 9.0956 10.4173 10.4173 11.8095 11.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526 0.3949 ( 1358 PWs) bands (ev): -13.6876 -13.6876 -3.1979 -3.1979 -2.6583 -2.6583 -1.5227 -1.5227 0.2005 0.2005 8.8905 8.8905 10.8830 10.8830 12.2888 12.2888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526-0.7151 ( 1361 PWs) bands (ev): -13.6813 -13.6813 -3.1712 -3.1712 -2.3996 -2.3996 -1.7353 -1.7353 0.0437 0.0437 9.2226 9.2226 10.3429 10.3429 11.4551 11.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526-0.5566 ( 1351 PWs) bands (ev): -13.6989 -13.6989 -3.2134 -3.2134 -2.4092 -2.4092 -1.6381 -1.6381 0.1926 0.1926 8.9754 8.9754 10.4091 10.4091 11.3564 11.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526-0.3980 ( 1362 PWs) bands (ev): -13.7290 -13.7290 -3.5664 -3.5664 -2.1359 -2.1359 -1.4906 -1.4906 0.5128 0.5128 8.4324 8.4324 10.8709 10.8709 11.1485 11.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5526-0.2394 ( 1369 PWs) bands (ev): -13.7539 -13.7539 -3.8547 -3.8547 -1.8846 -1.8846 -1.4592 -1.4592 0.9022 0.9022 8.3323 8.3324 10.1696 10.1696 11.3381 11.3381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990-0.1202 ( 1367 PWs) bands (ev): -13.8137 -13.8137 -4.1652 -4.1652 -1.5645 -1.5645 -1.1710 -1.1710 1.4985 1.4985 7.7328 7.7328 9.8762 9.8762 10.9323 10.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990 0.0384 ( 1362 PWs) bands (ev): -13.8039 -13.8039 -3.8991 -3.8991 -1.6899 -1.6899 -1.4353 -1.4353 1.1498 1.1498 8.6141 8.6141 9.7174 9.7174 11.4812 11.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990 0.1969 ( 1364 PWs) bands (ev): -13.7579 -13.7579 -3.4821 -3.4821 -1.9600 -1.9600 -1.6166 -1.6166 0.3523 0.3523 9.0798 9.0798 10.2208 10.2208 12.4995 12.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990 0.3555 ( 1368 PWs) bands (ev): -13.7017 -13.7017 -3.0689 -3.0689 -2.3034 -2.3034 -1.5390 -1.5390 -0.4627 -0.4627 8.8309 8.8309 11.1692 11.1692 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990-0.7545 ( 1360 PWs) bands (ev): -13.6697 -13.6697 -2.8404 -2.8404 -2.2079 -2.2079 -2.1056 -2.1056 -0.4351 -0.4351 9.0885 9.0885 11.1528 11.1528 11.5136 11.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990-0.5959 ( 1361 PWs) bands (ev): -13.6813 -13.6813 -3.1712 -3.1712 -2.3996 -2.3996 -1.7353 -1.7353 0.0437 0.0437 9.2226 9.2226 10.3429 10.3429 11.4551 11.4551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990-0.4373 ( 1361 PWs) bands (ev): -13.7285 -13.7285 -3.8113 -3.8113 -1.9167 -1.9167 -1.4387 -1.4387 0.6647 0.6647 8.2796 8.2796 10.5029 10.5029 11.2468 11.2468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3990-0.2788 ( 1358 PWs) bands (ev): -13.7828 -13.7828 -4.1550 -4.1550 -1.4509 -1.4509 -1.3508 -1.3508 1.2648 1.2648 7.6485 7.6485 10.2745 10.2745 10.8299 10.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272 0.2127 ( 1360 PWs) bands (ev): -13.8106 -13.8106 -4.3147 -4.3147 -1.3385 -1.3385 -1.1587 -1.1587 1.6144 1.6144 7.1591 7.1591 9.8688 9.8688 10.7531 10.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272 0.3713 ( 1369 PWs) bands (ev): -13.7927 -13.7927 -4.1371 -4.1371 -1.4791 -1.4791 -1.3244 -1.3244 1.2934 1.2934 7.6495 7.6495 10.0861 10.0861 11.0227 11.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272 0.5299 ( 1365 PWs) bands (ev): -13.7482 -13.7482 -3.6461 -3.6461 -1.9883 -1.9883 -1.4560 -1.4560 0.5027 0.5027 8.6800 8.6800 10.3634 10.3634 11.8207 11.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272 0.6884 ( 1368 PWs) bands (ev): -13.7017 -13.7017 -3.0689 -3.0689 -2.3034 -2.3034 -1.5390 -1.5390 -0.4627 -0.4627 8.8309 8.8309 11.1692 11.1692 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3272-0.4216 ( 1378 PWs) bands (ev): -13.6819 -13.6819 -2.9593 -2.9593 -2.0471 -2.0471 -1.4531 -1.4531 -1.2045 -1.2045 8.6071 8.6071 11.7682 11.7683 13.7742 13.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4808 0.1734 ( 1374 PWs) bands (ev): -13.8093 -13.8093 -4.1078 -4.1078 -1.5717 -1.5717 -1.2323 -1.2323 1.3336 1.3336 7.6701 7.6701 9.9518 9.9518 11.1030 11.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808 0.3319 ( 1366 PWs) bands (ev): -13.8241 -13.8241 -3.9479 -3.9479 -1.5116 -1.5116 -1.3022 -1.3022 1.0991 1.0991 7.7231 7.7231 10.2960 10.2960 10.9664 10.9664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808 0.4905 ( 1362 PWs) bands (ev): -13.7997 -13.7997 -3.5378 -3.5378 -1.9114 -1.9114 -1.3687 -1.3687 0.5604 0.5604 8.5338 8.5338 10.3100 10.3100 11.0760 11.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808 0.6491 ( 1368 PWs) bands (ev): -13.7489 -13.7489 -3.1784 -3.1784 -2.0824 -2.0824 -1.5931 -1.5931 -0.0943 -0.0943 9.3306 9.3306 9.9665 9.9665 11.6728 11.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808-0.4609 ( 1368 PWs) bands (ev): -13.7017 -13.7017 -3.0689 -3.0689 -2.3034 -2.3034 -1.5390 -1.5390 -0.4627 -0.4627 8.8309 8.8309 11.1692 11.1692 12.6150 12.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808-0.3023 ( 1382 PWs) bands (ev): -13.6874 -13.6874 -2.9066 -2.9066 -2.7682 -2.7682 -1.7077 -1.7077 0.0409 0.0409 8.9150 8.9150 11.2672 11.2672 12.7312 12.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808-0.1438 ( 1362 PWs) bands (ev): -13.7139 -13.7139 -3.4869 -3.4869 -2.2858 -2.2858 -1.8169 -1.8169 0.7572 0.7572 9.0956 9.0956 10.4173 10.4173 11.8095 11.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4808 0.0148 ( 1365 PWs) bands (ev): -13.7643 -13.7643 -3.9419 -3.9419 -1.8302 -1.8302 -1.5463 -1.5463 1.2297 1.2297 8.3580 8.3580 9.9934 9.9934 11.2855 11.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344 0.1340 ( 1367 PWs) bands (ev): -13.8051 -13.8051 -3.5384 -3.5384 -2.0671 -2.0671 -1.3822 -1.3822 0.6221 0.6221 8.8138 8.8138 10.0067 10.0067 12.0631 12.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344 0.2926 ( 1374 PWs) bands (ev): -13.8394 -13.8394 -3.4603 -3.4603 -1.8486 -1.8486 -1.4738 -1.4738 0.6777 0.6777 8.5525 8.5525 10.2102 10.2102 11.2207 11.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344 0.4512 ( 1356 PWs) bands (ev): -13.8375 -13.8375 -3.3683 -3.3683 -2.0582 -2.0582 -1.3282 -1.3282 0.6997 0.6997 8.4435 8.4435 10.4357 10.4357 10.9638 10.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344 0.6097 ( 1362 PWs) bands (ev): -13.7997 -13.7997 -3.5378 -3.5378 -1.9114 -1.9114 -1.3687 -1.3687 0.5604 0.5604 8.5338 8.5338 10.3100 10.3100 11.0760 11.0760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344-0.5002 ( 1365 PWs) bands (ev): -13.7482 -13.7482 -3.6461 -3.6461 -1.9883 -1.9883 -1.4560 -1.4560 0.5027 0.5027 8.6800 8.6800 10.3634 10.3634 11.8207 11.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344-0.3417 ( 1362 PWs) bands (ev): -13.7139 -13.7139 -3.4869 -3.4869 -2.2858 -2.2858 -1.8169 -1.8169 0.7572 0.7572 9.0956 9.0956 10.4173 10.4173 11.8095 11.8095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344-0.1831 ( 1360 PWs) bands (ev): -13.7169 -13.7169 -3.2770 -3.2770 -2.3100 -2.3100 -2.2306 -2.2306 0.9626 0.9626 9.6839 9.6839 10.2099 10.2099 11.2427 11.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6344-0.0245 ( 1373 PWs) bands (ev): -13.7546 -13.7546 -3.4129 -3.4129 -2.3180 -2.3180 -1.7796 -1.7796 0.8430 0.8430 9.3757 9.3757 9.9842 9.9842 11.7384 11.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880 0.0947 ( 1375 PWs) bands (ev): -13.7992 -13.7992 -2.9305 -2.9305 -2.2619 -2.2619 -1.5136 -1.5136 -0.3047 -0.3047 9.0405 9.0405 10.5778 10.5778 13.1409 13.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880 0.2533 ( 1376 PWs) bands (ev): -13.8288 -13.8288 -3.0287 -3.0287 -1.9014 -1.9014 -1.8131 -1.8131 0.0926 0.0926 9.4909 9.4909 9.7700 9.7700 11.8323 11.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880 0.4118 ( 1374 PWs) bands (ev): -13.8394 -13.8394 -3.4603 -3.4603 -1.8486 -1.8486 -1.4738 -1.4738 0.6777 0.6777 8.5525 8.5525 10.2102 10.2102 11.2207 11.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880 0.5704 ( 1366 PWs) bands (ev): -13.8241 -13.8241 -3.9479 -3.9479 -1.5116 -1.5116 -1.3022 -1.3022 1.0991 1.0991 7.7231 7.7231 10.2960 10.2960 10.9664 10.9664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880-0.5396 ( 1369 PWs) bands (ev): -13.7927 -13.7927 -4.1371 -4.1371 -1.4791 -1.4791 -1.3244 -1.3244 1.2934 1.2934 7.6495 7.6495 10.0861 10.0861 11.0227 11.0227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880-0.3810 ( 1365 PWs) bands (ev): -13.7643 -13.7643 -3.9419 -3.9419 -1.8302 -1.8302 -1.5463 -1.5463 1.2297 1.2297 8.3580 8.3580 9.9934 9.9934 11.2855 11.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880-0.2225 ( 1373 PWs) bands (ev): -13.7546 -13.7546 -3.4129 -3.4129 -2.3180 -2.3180 -1.7796 -1.7796 0.8430 0.8430 9.3757 9.3757 9.9842 9.9842 11.7384 11.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7880-0.0639 ( 1360 PWs) bands (ev): -13.7687 -13.7687 -2.7791 -2.7791 -2.7131 -2.7131 -1.7258 -1.7258 0.1904 0.1904 9.2123 9.2123 10.5874 10.5874 12.5976 12.5976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2872 0.3701 ( 1376 PWs) bands (ev): -13.7962 -13.7962 -2.9107 -2.9107 -1.7641 -1.7641 -1.4585 -1.4585 -1.1113 -1.1113 8.7870 8.7870 11.0484 11.0484 14.1697 14.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2872 0.5287 ( 1375 PWs) bands (ev): -13.7992 -13.7992 -2.9305 -2.9305 -2.2619 -2.2619 -1.5136 -1.5136 -0.3047 -0.3047 9.0405 9.0405 10.5778 10.5778 13.1409 13.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2872 0.6872 ( 1367 PWs) bands (ev): -13.8051 -13.8051 -3.5384 -3.5384 -2.0671 -2.0671 -1.3822 -1.3822 0.6221 0.6221 8.8138 8.8138 10.0067 10.0067 12.0631 12.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2872 0.8458 ( 1374 PWs) bands (ev): -13.8093 -13.8093 -4.1078 -4.1078 -1.5717 -1.5717 -1.2323 -1.2323 1.3336 1.3336 7.6701 7.6701 9.9518 9.9518 11.1030 11.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2872-0.2642 ( 1360 PWs) bands (ev): -13.8106 -13.8106 -4.3147 -4.3147 -1.3385 -1.3385 -1.1587 -1.1587 1.6144 1.6144 7.1591 7.1591 9.8688 9.8688 10.7531 10.7531 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 -0.9963 ev ! total energy = -35.61536712 Ry Harris-Foulkes estimate = -35.61536712 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.00379781 Ry hartree contribution = 5.68845460 Ry xc contribution = -11.17953256 Ry ewald contribution = -24.12046407 Ry smearing contrib. (-TS) = -0.00002728 Ry convergence has been achieved in 9 iterations Writing output data file HCl.save init_run : 7.85s CPU 28.75s WALL ( 1 calls) electrons : 62.26s CPU 66.40s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 5.00s WALL ( 1 calls) potinit : 0.40s CPU 2.47s WALL ( 1 calls) Called by electrons: c_bands : 52.97s CPU 53.70s WALL ( 9 calls) sum_band : 8.23s CPU 9.15s WALL ( 9 calls) v_of_rho : 0.22s CPU 1.35s WALL ( 10 calls) v_h : 0.01s CPU 0.06s WALL ( 10 calls) v_xc : 0.21s CPU 0.83s WALL ( 10 calls) newd : 0.51s CPU 1.14s WALL ( 10 calls) mix_rho : 0.32s CPU 1.45s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.19s WALL ( 4940 calls) cegterg : 49.57s CPU 50.19s WALL ( 2340 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.77s WALL ( 2340 calls) addusdens : 0.11s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 32.61s CPU 35.11s WALL ( 8165 calls) s_psi : 1.14s CPU 1.92s WALL ( 8165 calls) g_psi : 0.02s CPU 0.13s WALL ( 5565 calls) cdiaghg : 6.35s CPU 7.80s WALL ( 7905 calls) cegterg:over : 3.00s CPU 2.29s WALL ( 5565 calls) cegterg:upda : 0.15s CPU 0.26s WALL ( 5565 calls) cegterg:last : 0.11s CPU 0.13s WALL ( 2344 calls) Called by h_psi: h_psi:vloc : 28.21s CPU 30.93s WALL ( 8165 calls) h_psi:vnl : 4.38s CPU 4.12s WALL ( 8165 calls) add_vuspsi : 0.40s CPU 1.31s WALL ( 8165 calls) General routines calbec : 5.56s CPU 3.45s WALL ( 10505 calls) fft : 0.61s CPU 1.30s WALL ( 294 calls) ffts : 0.08s CPU 0.26s WALL ( 76 calls) fftw : 32.42s CPU 35.26s WALL ( 441304 calls) interpolate : 0.17s CPU 0.48s WALL ( 76 calls) Parallel routines fft_scatter : 26.39s CPU 28.79s WALL ( 441674 calls) PWSCF : 1m19.23s CPU 2m15.56s WALL This run was terminated on: 3:43:36 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=