Program PWSCF v.5.1.1 starts on 18Jul2015 at 16:36:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 41 13 1671 811 147 Max 68 42 14 1673 828 150 Sum 3235 2005 647 80243 39237 7125 bravais-lattice index = 14 lattice parameter (alat) = 21.7234 a.u. unit-cell volume = 1147.1574 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 258.0000 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)= 21.723418 celldm(2)= 0.997226 celldm(3)= 0.339979 celldm(4)= 0.162292 celldm(5)= 0.178137 celldm(6)= 0.942050 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.939437 0.334541 0.000000 ) a(3) = ( 0.060563 -0.005597 0.334494 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.808135 -0.228045 ) b(2) = ( 0.000000 2.989168 0.050015 ) b(3) = ( 0.000000 0.000000 2.989586 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 S 6.00 32.06500 S( 1.00) Y 11.00 88.90590 Y( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.4270838), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.8541675), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 1.2812513), wk = 0.0058309 k( 5) = ( 0.0000000 0.4270240 0.0071450), wk = 0.0058309 k( 6) = ( 0.0000000 0.4270240 0.4342288), wk = 0.0058309 k( 7) = ( 0.0000000 0.4270240 0.8613126), wk = 0.0058309 k( 8) = ( 0.0000000 0.4270240 1.2883964), wk = 0.0058309 k( 9) = ( 0.0000000 0.4270240 -1.2741063), wk = 0.0058309 k( 10) = ( 0.0000000 0.4270240 -0.8470225), wk = 0.0058309 k( 11) = ( 0.0000000 0.4270240 -0.4199387), wk = 0.0058309 k( 12) = ( 0.0000000 0.8540480 0.0142901), wk = 0.0058309 k( 13) = ( 0.0000000 0.8540480 0.4413739), wk = 0.0058309 k( 14) = ( 0.0000000 0.8540480 0.8684576), wk = 0.0058309 k( 15) = ( 0.0000000 0.8540480 1.2955414), wk = 0.0058309 k( 16) = ( 0.0000000 0.8540480 -1.2669612), wk = 0.0058309 k( 17) = ( 0.0000000 0.8540480 -0.8398775), wk = 0.0058309 k( 18) = ( 0.0000000 0.8540480 -0.4127937), wk = 0.0058309 k( 19) = ( 0.0000000 1.2810720 0.0214351), wk = 0.0058309 k( 20) = ( 0.0000000 1.2810720 0.4485189), wk = 0.0058309 k( 21) = ( 0.0000000 1.2810720 0.8756027), wk = 0.0058309 k( 22) = ( 0.0000000 1.2810720 1.3026865), wk = 0.0058309 k( 23) = ( 0.0000000 1.2810720 -1.2598162), wk = 0.0058309 k( 24) = ( 0.0000000 1.2810720 -0.8327324), wk = 0.0058309 k( 25) = ( 0.0000000 1.2810720 -0.4056486), wk = 0.0058309 k( 26) = ( 0.1428571 -0.4011622 -0.0325778), wk = 0.0058309 k( 27) = ( 0.1428571 -0.4011622 0.3945060), wk = 0.0058309 k( 28) = ( 0.1428571 -0.4011622 0.8215898), wk = 0.0058309 k( 29) = ( 0.1428571 -0.4011622 1.2486735), wk = 0.0058309 k( 30) = ( 0.1428571 -0.4011622 -1.3138291), wk = 0.0058309 k( 31) = ( 0.1428571 -0.4011622 -0.8867453), wk = 0.0058309 k( 32) = ( 0.1428571 -0.4011622 -0.4596616), wk = 0.0058309 k( 33) = ( 0.1428571 0.0258618 -0.0254327), wk = 0.0058309 k( 34) = ( 0.1428571 0.0258618 0.4016510), wk = 0.0058309 k( 35) = ( 0.1428571 0.0258618 0.8287348), wk = 0.0058309 k( 36) = ( 0.1428571 0.0258618 1.2558186), wk = 0.0058309 k( 37) = ( 0.1428571 0.0258618 -1.3066841), wk = 0.0058309 k( 38) = ( 0.1428571 0.0258618 -0.8796003), wk = 0.0058309 k( 39) = ( 0.1428571 0.0258618 -0.4525165), wk = 0.0058309 k( 40) = ( 0.1428571 0.4528858 -0.0182877), wk = 0.0058309 k( 41) = ( 0.1428571 0.4528858 0.4087961), wk = 0.0058309 k( 42) = ( 0.1428571 0.4528858 0.8358799), wk = 0.0058309 k( 43) = ( 0.1428571 0.4528858 1.2629636), wk = 0.0058309 k( 44) = ( 0.1428571 0.4528858 -1.2995390), wk = 0.0058309 k( 45) = ( 0.1428571 0.4528858 -0.8724552), wk = 0.0058309 k( 46) = ( 0.1428571 0.4528858 -0.4453715), wk = 0.0058309 k( 47) = ( 0.1428571 0.8799099 -0.0111427), wk = 0.0058309 k( 48) = ( 0.1428571 0.8799099 0.4159411), wk = 0.0058309 k( 49) = ( 0.1428571 0.8799099 0.8430249), wk = 0.0058309 k( 50) = ( 0.1428571 0.8799099 1.2701087), wk = 0.0058309 k( 51) = ( 0.1428571 0.8799099 -1.2923940), wk = 0.0058309 k( 52) = ( 0.1428571 0.8799099 -0.8653102), wk = 0.0058309 k( 53) = ( 0.1428571 0.8799099 -0.4382264), wk = 0.0058309 k( 54) = ( 0.1428571 -1.6822342 -0.0540129), wk = 0.0058309 k( 55) = ( 0.1428571 -1.6822342 0.3730709), wk = 0.0058309 k( 56) = ( 0.1428571 -1.6822342 0.8001546), wk = 0.0058309 k( 57) = ( 0.1428571 -1.6822342 1.2272384), wk = 0.0058309 k( 58) = ( 0.1428571 -1.6822342 -1.3352642), wk = 0.0058309 k( 59) = ( 0.1428571 -1.6822342 -0.9081805), wk = 0.0058309 k( 60) = ( 0.1428571 -1.6822342 -0.4810967), wk = 0.0058309 k( 61) = ( 0.1428571 -1.2552102 -0.0468679), wk = 0.0058309 k( 62) = ( 0.1428571 -1.2552102 0.3802159), wk = 0.0058309 k( 63) = ( 0.1428571 -1.2552102 0.8072997), wk = 0.0058309 k( 64) = ( 0.1428571 -1.2552102 1.2343834), wk = 0.0058309 k( 65) = ( 0.1428571 -1.2552102 -1.3281192), wk = 0.0058309 k( 66) = ( 0.1428571 -1.2552102 -0.9010354), wk = 0.0058309 k( 67) = ( 0.1428571 -1.2552102 -0.4739517), wk = 0.0058309 k( 68) = ( 0.1428571 -0.8281862 -0.0397228), wk = 0.0058309 k( 69) = ( 0.1428571 -0.8281862 0.3873609), wk = 0.0058309 k( 70) = ( 0.1428571 -0.8281862 0.8144447), wk = 0.0058309 k( 71) = ( 0.1428571 -0.8281862 1.2415285), wk = 0.0058309 k( 72) = ( 0.1428571 -0.8281862 -1.3209742), wk = 0.0058309 k( 73) = ( 0.1428571 -0.8281862 -0.8938904), wk = 0.0058309 k( 74) = ( 0.1428571 -0.8281862 -0.4668066), wk = 0.0058309 k( 75) = ( 0.2857143 -0.8023243 -0.0651556), wk = 0.0058309 k( 76) = ( 0.2857143 -0.8023243 0.3619282), wk = 0.0058309 k( 77) = ( 0.2857143 -0.8023243 0.7890120), wk = 0.0058309 k( 78) = ( 0.2857143 -0.8023243 1.2160957), wk = 0.0058309 k( 79) = ( 0.2857143 -0.8023243 -1.3464069), wk = 0.0058309 k( 80) = ( 0.2857143 -0.8023243 -0.9193231), wk = 0.0058309 k( 81) = ( 0.2857143 -0.8023243 -0.4922393), wk = 0.0058309 k( 82) = ( 0.2857143 -0.3753003 -0.0580105), wk = 0.0058309 k( 83) = ( 0.2857143 -0.3753003 0.3690732), wk = 0.0058309 k( 84) = ( 0.2857143 -0.3753003 0.7961570), wk = 0.0058309 k( 85) = ( 0.2857143 -0.3753003 1.2232408), wk = 0.0058309 k( 86) = ( 0.2857143 -0.3753003 -1.3392618), wk = 0.0058309 k( 87) = ( 0.2857143 -0.3753003 -0.9121781), wk = 0.0058309 k( 88) = ( 0.2857143 -0.3753003 -0.4850943), wk = 0.0058309 k( 89) = ( 0.2857143 0.0517237 -0.0508655), wk = 0.0058309 k( 90) = ( 0.2857143 0.0517237 0.3762183), wk = 0.0058309 k( 91) = ( 0.2857143 0.0517237 0.8033021), wk = 0.0058309 k( 92) = ( 0.2857143 0.0517237 1.2303858), wk = 0.0058309 k( 93) = ( 0.2857143 0.0517237 -1.3321168), wk = 0.0058309 k( 94) = ( 0.2857143 0.0517237 -0.9050330), wk = 0.0058309 k( 95) = ( 0.2857143 0.0517237 -0.4779493), wk = 0.0058309 k( 96) = ( 0.2857143 0.4787477 -0.0437204), wk = 0.0058309 k( 97) = ( 0.2857143 0.4787477 0.3833633), wk = 0.0058309 k( 98) = ( 0.2857143 0.4787477 0.8104471), wk = 0.0058309 k( 99) = ( 0.2857143 0.4787477 1.2375309), wk = 0.0058309 k( 100) = ( 0.2857143 0.4787477 -1.3249718), wk = 0.0058309 k( 101) = ( 0.2857143 0.4787477 -0.8978880), wk = 0.0058309 k( 102) = ( 0.2857143 0.4787477 -0.4708042), wk = 0.0058309 k( 103) = ( 0.2857143 -2.0833963 -0.0865907), wk = 0.0058309 k( 104) = ( 0.2857143 -2.0833963 0.3404931), wk = 0.0058309 k( 105) = ( 0.2857143 -2.0833963 0.7675768), wk = 0.0058309 k( 106) = ( 0.2857143 -2.0833963 1.1946606), wk = 0.0058309 k( 107) = ( 0.2857143 -2.0833963 -1.3678420), wk = 0.0058309 k( 108) = ( 0.2857143 -2.0833963 -0.9407583), wk = 0.0058309 k( 109) = ( 0.2857143 -2.0833963 -0.5136745), wk = 0.0058309 k( 110) = ( 0.2857143 -1.6563723 -0.0794457), wk = 0.0058309 k( 111) = ( 0.2857143 -1.6563723 0.3476381), wk = 0.0058309 k( 112) = ( 0.2857143 -1.6563723 0.7747219), wk = 0.0058309 k( 113) = ( 0.2857143 -1.6563723 1.2018057), wk = 0.0058309 k( 114) = ( 0.2857143 -1.6563723 -1.3606970), wk = 0.0058309 k( 115) = ( 0.2857143 -1.6563723 -0.9336132), wk = 0.0058309 k( 116) = ( 0.2857143 -1.6563723 -0.5065294), wk = 0.0058309 k( 117) = ( 0.2857143 -1.2293483 -0.0723006), wk = 0.0058309 k( 118) = ( 0.2857143 -1.2293483 0.3547832), wk = 0.0058309 k( 119) = ( 0.2857143 -1.2293483 0.7818669), wk = 0.0058309 k( 120) = ( 0.2857143 -1.2293483 1.2089507), wk = 0.0058309 k( 121) = ( 0.2857143 -1.2293483 -1.3535519), wk = 0.0058309 k( 122) = ( 0.2857143 -1.2293483 -0.9264682), wk = 0.0058309 k( 123) = ( 0.2857143 -1.2293483 -0.4993844), wk = 0.0058309 k( 124) = ( 0.4285714 -1.2034865 -0.0977334), wk = 0.0058309 k( 125) = ( 0.4285714 -1.2034865 0.3293504), wk = 0.0058309 k( 126) = ( 0.4285714 -1.2034865 0.7564342), wk = 0.0058309 k( 127) = ( 0.4285714 -1.2034865 1.1835180), wk = 0.0058309 k( 128) = ( 0.4285714 -1.2034865 -1.3789847), wk = 0.0058309 k( 129) = ( 0.4285714 -1.2034865 -0.9519009), wk = 0.0058309 k( 130) = ( 0.4285714 -1.2034865 -0.5248171), wk = 0.0058309 k( 131) = ( 0.4285714 -0.7764625 -0.0905883), wk = 0.0058309 k( 132) = ( 0.4285714 -0.7764625 0.3364955), wk = 0.0058309 k( 133) = ( 0.4285714 -0.7764625 0.7635792), wk = 0.0058309 k( 134) = ( 0.4285714 -0.7764625 1.1906630), wk = 0.0058309 k( 135) = ( 0.4285714 -0.7764625 -1.3718396), wk = 0.0058309 k( 136) = ( 0.4285714 -0.7764625 -0.9447559), wk = 0.0058309 k( 137) = ( 0.4285714 -0.7764625 -0.5176721), wk = 0.0058309 k( 138) = ( 0.4285714 -0.3494385 -0.0834433), wk = 0.0058309 k( 139) = ( 0.4285714 -0.3494385 0.3436405), wk = 0.0058309 k( 140) = ( 0.4285714 -0.3494385 0.7707243), wk = 0.0058309 k( 141) = ( 0.4285714 -0.3494385 1.1978080), wk = 0.0058309 k( 142) = ( 0.4285714 -0.3494385 -1.3646946), wk = 0.0058309 k( 143) = ( 0.4285714 -0.3494385 -0.9376108), wk = 0.0058309 k( 144) = ( 0.4285714 -0.3494385 -0.5105270), wk = 0.0058309 k( 145) = ( 0.4285714 0.0775855 -0.0762982), wk = 0.0058309 k( 146) = ( 0.4285714 0.0775855 0.3507855), wk = 0.0058309 k( 147) = ( 0.4285714 0.0775855 0.7778693), wk = 0.0058309 k( 148) = ( 0.4285714 0.0775855 1.2049531), wk = 0.0058309 k( 149) = ( 0.4285714 0.0775855 -1.3575495), wk = 0.0058309 k( 150) = ( 0.4285714 0.0775855 -0.9304658), wk = 0.0058309 k( 151) = ( 0.4285714 0.0775855 -0.5033820), wk = 0.0058309 k( 152) = ( 0.4285714 -2.4845585 -0.1191685), wk = 0.0058309 k( 153) = ( 0.4285714 -2.4845585 0.3079153), wk = 0.0058309 k( 154) = ( 0.4285714 -2.4845585 0.7349990), wk = 0.0058309 k( 155) = ( 0.4285714 -2.4845585 1.1620828), wk = 0.0058309 k( 156) = ( 0.4285714 -2.4845585 -1.4004198), wk = 0.0058309 k( 157) = ( 0.4285714 -2.4845585 -0.9733360), wk = 0.0058309 k( 158) = ( 0.4285714 -2.4845585 -0.5462523), wk = 0.0058309 k( 159) = ( 0.4285714 -2.0575345 -0.1120235), wk = 0.0058309 k( 160) = ( 0.4285714 -2.0575345 0.3150603), wk = 0.0058309 k( 161) = ( 0.4285714 -2.0575345 0.7421441), wk = 0.0058309 k( 162) = ( 0.4285714 -2.0575345 1.1692279), wk = 0.0058309 k( 163) = ( 0.4285714 -2.0575345 -1.3932748), wk = 0.0058309 k( 164) = ( 0.4285714 -2.0575345 -0.9661910), wk = 0.0058309 k( 165) = ( 0.4285714 -2.0575345 -0.5391072), wk = 0.0058309 k( 166) = ( 0.4285714 -1.6305105 -0.1048784), wk = 0.0058309 k( 167) = ( 0.4285714 -1.6305105 0.3222054), wk = 0.0058309 k( 168) = ( 0.4285714 -1.6305105 0.7492891), wk = 0.0058309 k( 169) = ( 0.4285714 -1.6305105 1.1763729), wk = 0.0058309 k( 170) = ( 0.4285714 -1.6305105 -1.3861297), wk = 0.0058309 k( 171) = ( 0.4285714 -1.6305105 -0.9590460), wk = 0.0058309 k( 172) = ( 0.4285714 -1.6305105 -0.5319622), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 80243 G-vectors FFT dimensions: ( 120, 120, 40) Smooth grid: 39237 G-vectors FFT dimensions: ( 90, 90, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 210, 42) NL pseudopotentials 0.22 Mb ( 105, 136) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.01 Mb ( 1673) G-vector shells 0.01 Mb ( 1547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 210, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 33.99180, renormalised to 34.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 87.7 secs per-process dynamical memory: 72.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 142.7 secs total energy = -209.17023919 Ry Harris-Foulkes estimate = -209.40198729 Ry estimated scf accuracy < 0.53612694 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 3.2 total cpu time spent up to now is 198.1 secs total energy = -209.27815744 Ry Harris-Foulkes estimate = -209.30519318 Ry estimated scf accuracy < 0.08998462 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.7 total cpu time spent up to now is 250.6 secs total energy = -209.29215139 Ry Harris-Foulkes estimate = -209.29247653 Ry estimated scf accuracy < 0.00886174 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 5.4 total cpu time spent up to now is 313.2 secs total energy = -209.29362809 Ry Harris-Foulkes estimate = -209.29327860 Ry estimated scf accuracy < 0.00261232 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.68E-06, avg # of iterations = 3.0 total cpu time spent up to now is 362.2 secs total energy = -209.29384029 Ry Harris-Foulkes estimate = -209.29380732 Ry estimated scf accuracy < 0.00030223 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 7.1 total cpu time spent up to now is 429.7 secs total energy = -209.29383776 Ry Harris-Foulkes estimate = -209.29394223 Ry estimated scf accuracy < 0.00085338 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 1.7 total cpu time spent up to now is 473.4 secs total energy = -209.29388762 Ry Harris-Foulkes estimate = -209.29389359 Ry estimated scf accuracy < 0.00003128 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 4.2 total cpu time spent up to now is 536.1 secs total energy = -209.29389160 Ry Harris-Foulkes estimate = -209.29390312 Ry estimated scf accuracy < 0.00002592 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.62E-08, avg # of iterations = 2.6 total cpu time spent up to now is 588.5 secs total energy = -209.29389711 Ry Harris-Foulkes estimate = -209.29389651 Ry estimated scf accuracy < 0.00000138 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 3.3 total cpu time spent up to now is 647.2 secs total energy = -209.29389759 Ry Harris-Foulkes estimate = -209.29389769 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.1 total cpu time spent up to now is 695.1 secs total energy = -209.29389765 Ry Harris-Foulkes estimate = -209.29389763 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 3.2 total cpu time spent up to now is 757.1 secs total energy = -209.29389763 Ry Harris-Foulkes estimate = -209.29389771 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 3.3 total cpu time spent up to now is 814.3 secs total energy = -209.29389767 Ry Harris-Foulkes estimate = -209.29389768 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-11, avg # of iterations = 2.3 total cpu time spent up to now is 865.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4915 PWs) bands (ev): -39.2621 -39.2621 -39.2573 -39.2573 -20.2463 -20.2463 -20.2072 -20.2072 -18.8727 -18.8727 -18.8030 -18.8030 -18.7329 -18.7329 -18.7128 -18.7128 -9.7453 -9.7453 -9.0817 -9.0817 -0.6706 -0.6706 0.4485 0.4485 0.6397 0.6397 0.7214 0.7214 1.6938 1.6938 1.7783 1.7783 3.2484 3.2484 3.9723 3.9723 4.0462 4.0462 5.5596 5.5597 5.8860 5.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4271 ( 4917 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5805 -0.5795 -0.2951 -0.2850 0.4809 0.4871 0.9682 1.0000 1.0790 1.0849 1.4130 1.4474 3.7987 3.8090 4.2059 4.2062 4.4040 4.4197 5.5746 5.5764 5.9598 5.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8542 ( 4908 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1106 -1.1081 -0.4822 -0.4790 0.0128 0.0162 0.2446 0.2450 0.7616 0.7703 1.0817 1.0892 4.6126 4.6131 4.9863 4.9990 5.3356 5.3516 5.5350 5.5413 5.8685 5.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2813 ( 4903 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4620 -1.4616 -1.1647 -1.1645 0.1241 0.1261 0.2324 0.2408 0.2987 0.3065 0.7313 0.7363 5.0455 5.0471 5.3073 5.3113 6.0961 6.1018 6.2036 6.2061 6.2455 6.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4270 0.0071 ( 4917 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5805 -0.5795 -0.2951 -0.2850 0.4809 0.4871 0.9682 1.0000 1.0790 1.0849 1.4130 1.4474 3.7987 3.8090 4.2059 4.2062 4.4040 4.4197 5.5746 5.5764 5.9599 5.9671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4270 0.4342 ( 4910 PWs) bands (ev): -39.2586 -39.2586 -39.2547 -39.2547 -20.2600 -20.2544 -20.2280 -20.2234 -18.8809 -18.8769 -18.8266 -18.8199 -18.7673 -18.7566 -18.7498 -18.7378 -9.5029 -9.4980 -8.9391 -8.9321 -0.5078 -0.5036 -0.4952 -0.4875 0.1014 0.1202 0.4117 0.4246 1.1287 1.1336 1.3098 1.3345 4.2771 4.2935 4.3281 4.3287 4.8450 4.8730 5.7249 5.7252 6.0416 6.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0308 0.0041 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4270 0.8613 ( 4900 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9800 -0.9780 -0.7158 -0.7110 -0.0665 -0.0585 0.0602 0.0616 0.8602 0.8710 0.9516 0.9541 4.6725 4.6733 4.9777 4.9835 5.6400 5.6650 5.8870 5.8929 6.0942 6.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4270 1.2884 ( 4897 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2706 -1.2690 -1.2272 -1.2260 0.0419 0.0456 0.3016 0.3064 0.5088 0.5095 0.6514 0.6531 4.9706 4.9766 5.0126 5.0164 5.9368 5.9417 5.9771 5.9820 6.4611 6.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4270-1.2741 ( 4887 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3116 -1.3096 -1.1137 -1.1136 0.1281 0.1330 0.2524 0.2533 0.4448 0.4483 0.8037 0.8083 4.9277 4.9296 5.0859 5.0865 5.8779 5.8825 5.9248 5.9288 6.3778 6.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4270-0.8470 ( 4911 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8868 -0.8854 -0.6540 -0.6534 0.0351 0.0366 0.0559 0.0592 0.9659 0.9666 1.0263 1.0314 4.6790 4.6791 4.9321 4.9340 5.5693 5.5776 5.7785 5.7806 5.9222 5.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4270-0.4199 ( 4919 PWs) bands (ev): -39.2588 -39.2588 -39.2547 -39.2547 -20.2562 -20.2562 -20.2232 -20.2231 -18.8770 -18.8770 -18.8154 -18.8154 -18.7613 -18.7613 -18.7446 -18.7445 -9.5585 -9.5585 -8.9816 -8.9816 -0.5385 -0.5385 -0.2176 -0.2176 0.0149 0.0149 0.4949 0.4949 1.1338 1.1338 1.4126 1.4126 4.1208 4.1208 4.3680 4.3682 4.8198 4.8198 5.5993 5.6020 6.1152 6.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1690 0.1689 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8540 0.0143 ( 4908 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1106 -1.1081 -0.4822 -0.4790 0.0128 0.0162 0.2446 0.2450 0.7616 0.7703 1.0817 1.0892 4.6126 4.6131 4.9863 4.9990 5.3356 5.3516 5.5350 5.5413 5.8685 5.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8540 0.4414 ( 4900 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9800 -0.9780 -0.7158 -0.7110 -0.0665 -0.0585 0.0602 0.0616 0.8602 0.8710 0.9516 0.9541 4.6725 4.6733 4.9777 4.9835 5.6400 5.6649 5.8870 5.8928 6.0943 6.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8540 0.8685 ( 4892 PWs) bands (ev): -39.2507 -39.2507 -39.2493 -39.2493 -20.2796 -20.2748 -20.2633 -20.2599 -18.8862 -18.8829 -18.8670 -18.8568 -18.8186 -18.8115 -18.8059 -18.7939 -9.1223 -9.1140 -8.8728 -8.8621 -1.0862 -1.0844 -0.6135 -0.6128 -0.4752 -0.4663 0.3338 0.3373 0.7093 0.7107 0.9073 0.9172 4.7842 4.7843 4.9240 4.9279 5.7760 5.7842 5.9806 5.9855 6.5338 6.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7358 0.7339 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8540 1.2955 ( 4890 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1321 0.1349 0.5180 0.5315 0.5640 0.5666 0.7231 0.7358 4.7597 4.7659 4.7899 4.7928 5.6765 5.6766 5.7939 5.7976 6.5631 6.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9441 0.9144 0.6472 0.5959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8540-1.2670 ( 4884 PWs) bands (ev): -39.2481 -39.2480 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1113 -1.1105 -0.9735 -0.9708 0.1978 0.1997 0.4002 0.4021 0.7195 0.7246 0.7784 0.7805 4.6853 4.6872 4.8967 4.8980 5.6682 5.6705 5.7721 5.7727 6.5562 6.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8540-0.8399 ( 4907 PWs) bands (ev): -39.2513 -39.2513 -39.2489 -39.2489 -20.2762 -20.2762 -20.2570 -20.2569 -18.8833 -18.8833 -18.8421 -18.8421 -18.8158 -18.8158 -18.8059 -18.8059 -9.2402 -9.2402 -8.9168 -8.9168 -0.9725 -0.9725 -0.5597 -0.5597 -0.2988 -0.2988 0.2117 0.2117 0.8491 0.8492 1.0763 1.0764 4.7303 4.7303 4.9997 4.9998 5.7472 5.7486 5.8266 5.8269 6.4036 6.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8540-0.4128 ( 4911 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8868 -0.8854 -0.6540 -0.6534 0.0351 0.0366 0.0559 0.0592 0.9659 0.9666 1.0263 1.0314 4.6790 4.6791 4.9321 4.9340 5.5693 5.5776 5.7785 5.7806 5.9222 5.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.2811 0.0214 ( 4903 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4620 -1.4616 -1.1647 -1.1645 0.1241 0.1261 0.2324 0.2408 0.2987 0.3065 0.7313 0.7363 5.0455 5.0471 5.3073 5.3113 6.0961 6.1018 6.2036 6.2061 6.2454 6.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.2811 0.4485 ( 4897 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2706 -1.2690 -1.2272 -1.2260 0.0419 0.0456 0.3016 0.3064 0.5088 0.5095 0.6514 0.6531 4.9706 4.9766 5.0126 5.0164 5.9368 5.9417 5.9771 5.9820 6.4612 6.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.2811 0.8756 ( 4890 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1321 0.1349 0.5180 0.5315 0.5640 0.5666 0.7231 0.7358 4.7597 4.7659 4.7899 4.7928 5.6765 5.6766 5.7939 5.7976 6.5631 6.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9441 0.9144 0.6472 0.5959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.2811 1.3027 ( 4866 PWs) bands (ev): -39.2451 -39.2451 -39.2445 -39.2445 -20.2908 -20.2875 -20.2856 -20.2816 -18.8896 -18.8849 -18.8673 -18.8640 -18.8548 -18.8528 -18.8428 -18.8379 -9.0703 -9.0654 -9.0432 -9.0391 -1.0319 -1.0272 -0.9303 -0.9267 0.3296 0.3324 0.5864 0.6022 0.7180 0.7180 0.8318 0.8433 4.7363 4.7416 4.7760 4.7798 5.5368 5.5382 5.6756 5.6780 6.7694 6.7697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9845 0.8355 0.7931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.2811-1.2598 ( 4875 PWs) bands (ev): -39.2454 -39.2454 -39.2443 -39.2443 -20.2898 -20.2898 -20.2819 -20.2818 -18.8862 -18.8862 -18.8594 -18.8593 -18.8552 -18.8552 -18.8435 -18.8435 -9.1188 -9.1188 -9.0237 -9.0237 -1.0427 -1.0427 -0.8570 -0.8570 0.3774 0.3774 0.4513 0.4513 0.7154 0.7154 0.9721 0.9721 4.6402 4.6403 4.9291 4.9291 5.5230 5.5232 5.7081 5.7081 6.7587 6.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.2811-0.8327 ( 4884 PWs) bands (ev): -39.2481 -39.2480 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1113 -1.1105 -0.9735 -0.9708 0.1978 0.1997 0.4002 0.4021 0.7195 0.7246 0.7784 0.7805 4.6853 4.6872 4.8967 4.8980 5.6682 5.6705 5.7721 5.7727 6.5569 6.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.2811-0.4056 ( 4887 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3116 -1.3096 -1.1137 -1.1136 0.1281 0.1330 0.2524 0.2533 0.4448 0.4483 0.8037 0.8083 4.9277 4.9296 5.0859 5.0865 5.8779 5.8825 5.9248 5.9287 6.3778 6.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4012-0.0326 ( 4917 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5805 -0.5795 -0.2951 -0.2850 0.4809 0.4871 0.9682 1.0000 1.0790 1.0849 1.4130 1.4474 3.7987 3.8090 4.2059 4.2062 4.4040 4.4197 5.5746 5.5764 5.9599 5.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4012 0.3945 ( 4901 PWs) bands (ev): -39.2587 -39.2587 -39.2546 -39.2546 -20.2562 -20.2562 -20.2232 -20.2231 -18.8770 -18.8770 -18.8154 -18.8154 -18.7613 -18.7613 -18.7446 -18.7445 -9.5585 -9.5585 -8.9816 -8.9816 -0.5386 -0.5386 -0.2172 -0.2172 0.0149 0.0149 0.4947 0.4947 1.1349 1.1349 1.4127 1.4127 4.1209 4.1209 4.3267 4.3267 4.8197 4.8197 5.6884 5.6884 6.1308 6.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1702 0.1702 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4012 0.8216 ( 4908 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8866 -0.8852 -0.6540 -0.6534 0.0350 0.0365 0.0558 0.0591 0.9660 0.9668 1.0273 1.0325 4.6174 4.6175 4.9339 4.9358 5.5680 5.5763 5.9041 5.9165 5.9470 5.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4012 1.2487 ( 4893 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3115 -1.3095 -1.1138 -1.1137 0.1281 0.1330 0.2521 0.2530 0.4447 0.4482 0.8043 0.8090 4.8886 4.8904 5.0984 5.0990 5.8952 5.8981 5.9512 5.9542 6.4358 6.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4012-1.3138 ( 4886 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2707 -1.2691 -1.2271 -1.2259 0.0418 0.0456 0.3017 0.3065 0.5090 0.5097 0.6509 0.6526 4.9604 4.9652 5.0526 5.0550 5.9221 5.9260 5.9689 5.9745 6.3754 6.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4012-0.8867 ( 4902 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9802 -0.9782 -0.7158 -0.7110 -0.0666 -0.0585 0.0605 0.0619 0.8602 0.8710 0.9506 0.9531 4.7321 4.7340 4.9745 4.9804 5.6412 5.6661 5.8074 5.8150 6.0276 6.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4012-0.4597 ( 4908 PWs) bands (ev): -39.2586 -39.2586 -39.2547 -39.2547 -20.2600 -20.2544 -20.2280 -20.2234 -18.8809 -18.8769 -18.8266 -18.8199 -18.7673 -18.7566 -18.7498 -18.7378 -9.5029 -9.4980 -8.9391 -8.9321 -0.5080 -0.5035 -0.4951 -0.4878 0.1013 0.1201 0.4118 0.4247 1.1276 1.1325 1.3098 1.3345 4.2765 4.2928 4.3686 4.3695 4.8454 4.8733 5.6330 5.6354 6.0406 6.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0299 0.0040 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0259-0.0254 ( 4915 PWs) bands (ev): -39.2621 -39.2621 -39.2572 -39.2572 -20.2463 -20.2463 -20.2072 -20.2072 -18.8727 -18.8727 -18.8030 -18.8030 -18.7329 -18.7329 -18.7128 -18.7128 -9.7453 -9.7453 -9.0817 -9.0817 -0.6705 -0.6705 0.4485 0.4485 0.6382 0.6383 0.7208 0.7209 1.6938 1.6938 1.7783 1.7783 3.2483 3.2483 3.9723 3.9723 4.0923 4.0927 5.4520 5.4523 5.8904 5.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0259 0.4017 ( 4917 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5805 -0.5795 -0.2951 -0.2850 0.4809 0.4871 0.9682 1.0000 1.0790 1.0849 1.4130 1.4474 3.7987 3.8090 4.2059 4.2062 4.4040 4.4197 5.5746 5.5764 5.9598 5.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0259 0.8287 ( 4904 PWs) bands (ev): -39.2563 -39.2563 -39.2532 -39.2532 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1105 -1.1080 -0.4823 -0.4791 0.0126 0.0160 0.2446 0.2450 0.7616 0.7703 1.0826 1.0900 4.5780 4.5781 4.9873 5.0001 5.3352 5.3513 5.5539 5.5583 5.9027 5.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0259 1.2558 ( 4913 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4619 -1.4615 -1.1648 -1.1645 0.1241 0.1261 0.2322 0.2405 0.2986 0.3064 0.7319 0.7369 5.0060 5.0074 5.3256 5.3298 6.1651 6.1710 6.2061 6.2114 6.2528 6.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0259-1.3067 ( 4899 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4621 -1.4618 -1.1646 -1.1644 0.1241 0.1261 0.2327 0.2411 0.2987 0.3066 0.7306 0.7356 5.1048 5.1065 5.2830 5.2867 5.9824 5.9860 6.2217 6.2257 6.2482 6.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0259-0.8796 ( 4905 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1109 -1.1084 -0.4821 -0.4789 0.0132 0.0166 0.2445 0.2449 0.7616 0.7703 1.0799 1.0874 4.7072 4.7080 4.9830 4.9953 5.3361 5.3523 5.4634 5.4717 5.7741 5.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0259-0.4525 ( 4918 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5802 -0.5792 -0.2957 -0.2856 0.4808 0.4870 0.9683 1.0002 1.0766 1.0825 1.4129 1.4474 3.7984 3.8087 4.2771 4.2789 4.4188 4.4330 5.4158 5.4190 5.9458 5.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4529-0.0183 ( 4918 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5802 -0.5792 -0.2957 -0.2856 0.4808 0.4870 0.9683 1.0002 1.0766 1.0825 1.4129 1.4474 3.7984 3.8087 4.2771 4.2789 4.4188 4.4330 5.4158 5.4190 5.9459 5.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4529 0.4088 ( 4908 PWs) bands (ev): -39.2586 -39.2586 -39.2547 -39.2547 -20.2600 -20.2544 -20.2280 -20.2234 -18.8809 -18.8769 -18.8266 -18.8199 -18.7673 -18.7566 -18.7498 -18.7378 -9.5029 -9.4980 -8.9391 -8.9321 -0.5080 -0.5035 -0.4951 -0.4878 0.1013 0.1201 0.4118 0.4247 1.1276 1.1325 1.3098 1.3345 4.2765 4.2928 4.3686 4.3695 4.8454 4.8733 5.6330 5.6354 6.0406 6.0453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0299 0.0040 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4529 0.8359 ( 4900 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9800 -0.9780 -0.7158 -0.7110 -0.0665 -0.0585 0.0602 0.0616 0.8602 0.8710 0.9516 0.9541 4.6725 4.6733 4.9777 4.9835 5.6400 5.6649 5.8870 5.8928 6.0940 6.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4529 1.2630 ( 4890 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2705 -1.2690 -1.2272 -1.2260 0.0419 0.0456 0.3015 0.3063 0.5087 0.5094 0.6517 0.6534 4.9762 4.9819 4.9972 4.9984 5.9339 5.9379 5.9895 5.9919 6.5401 6.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4529-1.2995 ( 4891 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3117 -1.3097 -1.1137 -1.1136 0.1281 0.1330 0.2526 0.2535 0.4449 0.4484 0.8031 0.8078 4.9640 4.9661 5.0745 5.0751 5.8375 5.8401 5.9271 5.9294 6.3488 6.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4529-0.8725 ( 4926 PWs) bands (ev): -39.2549 -39.2549 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8871 -0.8857 -0.6539 -0.6534 0.0353 0.0367 0.0560 0.0592 0.9657 0.9665 1.0251 1.0302 4.7772 4.7774 4.9290 4.9310 5.5707 5.5782 5.5897 5.5905 5.9187 5.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8235 0.8208 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4529-0.4454 ( 4919 PWs) bands (ev): -39.2588 -39.2588 -39.2547 -39.2547 -20.2562 -20.2562 -20.2232 -20.2231 -18.8770 -18.8770 -18.8154 -18.8154 -18.7613 -18.7613 -18.7446 -18.7445 -9.5585 -9.5585 -8.9816 -8.9816 -0.5382 -0.5382 -0.2185 -0.2184 0.0149 0.0149 0.4951 0.4951 1.1315 1.1315 1.4126 1.4126 4.1206 4.1206 4.4823 4.4828 4.8201 4.8201 5.3871 5.3896 6.0978 6.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1663 0.1662 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8799-0.0111 ( 4905 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1109 -1.1084 -0.4821 -0.4789 0.0132 0.0166 0.2445 0.2449 0.7616 0.7703 1.0799 1.0874 4.7072 4.7080 4.9830 4.9953 5.3361 5.3523 5.4634 5.4717 5.7742 5.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8799 0.4159 ( 4902 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9802 -0.9782 -0.7158 -0.7110 -0.0666 -0.0585 0.0605 0.0619 0.8602 0.8710 0.9506 0.9531 4.7321 4.7340 4.9745 4.9804 5.6412 5.6661 5.8074 5.8150 6.0276 6.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8799 0.8430 ( 4902 PWs) bands (ev): -39.2507 -39.2507 -39.2493 -39.2493 -20.2796 -20.2748 -20.2633 -20.2599 -18.8862 -18.8829 -18.8670 -18.8568 -18.8186 -18.8115 -18.8059 -18.7939 -9.1223 -9.1140 -8.8728 -8.8621 -1.0862 -1.0844 -0.6135 -0.6128 -0.4753 -0.4664 0.3339 0.3375 0.7090 0.7104 0.9073 0.9172 4.8029 4.8051 4.9223 4.9267 5.7783 5.7866 5.9507 5.9561 6.4598 6.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4122 0.3751 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8799 1.2701 ( 4890 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1321 0.1349 0.5180 0.5315 0.5640 0.5666 0.7231 0.7358 4.7597 4.7659 4.7899 4.7928 5.6765 5.6766 5.7939 5.7976 6.5631 6.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9441 0.9144 0.6472 0.5959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8799-1.2924 ( 4889 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1113 -1.1105 -0.9735 -0.9708 0.1977 0.1996 0.4003 0.4021 0.7194 0.7245 0.7784 0.7804 4.6938 4.6957 4.8940 4.8953 5.6561 5.6581 5.7759 5.7762 6.5933 6.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8799-0.8653 ( 4894 PWs) bands (ev): -39.2512 -39.2512 -39.2489 -39.2489 -20.2762 -20.2762 -20.2570 -20.2569 -18.8833 -18.8833 -18.8421 -18.8421 -18.8158 -18.8158 -18.8059 -18.8059 -9.2402 -9.2402 -8.9168 -8.9168 -0.9725 -0.9725 -0.5597 -0.5597 -0.2991 -0.2991 0.2119 0.2119 0.8486 0.8486 1.0764 1.0764 4.7765 4.7765 4.9977 4.9978 5.6678 5.6682 5.8301 5.8301 6.4032 6.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8301 0.8299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8799-0.4382 ( 4926 PWs) bands (ev): -39.2549 -39.2549 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8871 -0.8857 -0.6539 -0.6534 0.0353 0.0367 0.0560 0.0592 0.9657 0.9665 1.0251 1.0302 4.7772 4.7774 4.9290 4.9310 5.5707 5.5782 5.5897 5.5905 5.9187 5.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8235 0.8208 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.6822-0.0540 ( 4899 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4621 -1.4618 -1.1646 -1.1644 0.1241 0.1261 0.2327 0.2411 0.2987 0.3066 0.7306 0.7356 5.1048 5.1065 5.2830 5.2867 5.9825 5.9860 6.2217 6.2257 6.2482 6.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.6822 0.3731 ( 4886 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2707 -1.2691 -1.2271 -1.2259 0.0418 0.0456 0.3017 0.3065 0.5090 0.5097 0.6509 0.6526 4.9604 4.9652 5.0526 5.0550 5.9221 5.9260 5.9689 5.9745 6.3754 6.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.6822 0.8002 ( 4888 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1320 0.1348 0.5179 0.5313 0.5641 0.5666 0.7232 0.7360 4.7543 4.7604 4.8030 4.8059 5.6847 5.6849 5.7778 5.7818 6.5654 6.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.9410 0.4117 0.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.6822 1.2272 ( 4872 PWs) bands (ev): -39.2451 -39.2451 -39.2446 -39.2446 -20.2908 -20.2875 -20.2856 -20.2816 -18.8896 -18.8849 -18.8673 -18.8640 -18.8548 -18.8528 -18.8428 -18.8379 -9.0703 -9.0654 -9.0432 -9.0391 -1.0319 -1.0272 -0.9303 -0.9267 0.3295 0.3323 0.5864 0.6023 0.7180 0.7180 0.8318 0.8433 4.7337 4.7391 4.7792 4.7830 5.5411 5.5426 5.6707 5.6732 6.7665 6.7741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9871 0.8001 0.7520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.6822-1.3353 ( 4875 PWs) bands (ev): -39.2454 -39.2454 -39.2443 -39.2443 -20.2898 -20.2898 -20.2819 -20.2818 -18.8862 -18.8862 -18.8594 -18.8593 -18.8552 -18.8552 -18.8435 -18.8435 -9.1188 -9.1188 -9.0237 -9.0237 -1.0427 -1.0427 -0.8570 -0.8570 0.3774 0.3774 0.4513 0.4513 0.7154 0.7154 0.9721 0.9721 4.6402 4.6403 4.9291 4.9291 5.5230 5.5232 5.7081 5.7081 6.7587 6.7643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.6822-0.9082 ( 4889 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1113 -1.1105 -0.9735 -0.9708 0.1977 0.1996 0.4003 0.4021 0.7194 0.7245 0.7784 0.7804 4.6938 4.6957 4.8940 4.8953 5.6561 5.6581 5.7759 5.7762 6.5933 6.5939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.6822-0.4811 ( 4891 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3117 -1.3097 -1.1137 -1.1136 0.1281 0.1330 0.2526 0.2535 0.4449 0.4484 0.8031 0.8078 4.9640 4.9661 5.0745 5.0751 5.8375 5.8402 5.9271 5.9294 6.3488 6.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.2552-0.0469 ( 4913 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4619 -1.4615 -1.1648 -1.1645 0.1241 0.1261 0.2322 0.2405 0.2986 0.3064 0.7319 0.7369 5.0060 5.0074 5.3256 5.3298 6.1651 6.1709 6.2061 6.2114 6.2528 6.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.2552 0.3802 ( 4893 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3115 -1.3095 -1.1138 -1.1137 0.1281 0.1330 0.2521 0.2530 0.4447 0.4482 0.8043 0.8090 4.8886 4.8904 5.0984 5.0990 5.8952 5.8981 5.9512 5.9542 6.4359 6.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.2552 0.8073 ( 4887 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1979 0.1998 0.4000 0.4018 0.7197 0.7248 0.7786 0.7807 4.6669 4.6687 4.9028 4.9040 5.6953 5.6981 5.7635 5.7645 6.5156 6.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.2552 1.2344 ( 4875 PWs) bands (ev): -39.2454 -39.2454 -39.2443 -39.2443 -20.2898 -20.2898 -20.2819 -20.2818 -18.8862 -18.8862 -18.8594 -18.8593 -18.8552 -18.8552 -18.8435 -18.8435 -9.1188 -9.1188 -9.0237 -9.0237 -1.0427 -1.0427 -0.8570 -0.8570 0.3773 0.3774 0.4514 0.4515 0.7154 0.7154 0.9721 0.9721 4.6332 4.6333 4.9327 4.9328 5.5341 5.5346 5.7018 5.7018 6.7163 6.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.2552-1.3281 ( 4872 PWs) bands (ev): -39.2451 -39.2451 -39.2446 -39.2446 -20.2908 -20.2875 -20.2856 -20.2816 -18.8896 -18.8849 -18.8673 -18.8640 -18.8548 -18.8528 -18.8428 -18.8379 -9.0703 -9.0654 -9.0432 -9.0391 -1.0319 -1.0272 -0.9303 -0.9267 0.3295 0.3323 0.5864 0.6023 0.7180 0.7180 0.8318 0.8433 4.7337 4.7391 4.7792 4.7830 5.5411 5.5426 5.6707 5.6732 6.7665 6.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9871 0.8001 0.7520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.2552-0.9010 ( 4890 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1321 0.1349 0.5180 0.5315 0.5640 0.5666 0.7231 0.7358 4.7597 4.7659 4.7899 4.7928 5.6765 5.6766 5.7939 5.7976 6.5631 6.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9441 0.9144 0.6472 0.5959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.2552-0.4740 ( 4890 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2705 -1.2690 -1.2272 -1.2260 0.0419 0.0456 0.3015 0.3063 0.5087 0.5094 0.6517 0.6534 4.9762 4.9819 4.9972 4.9984 5.9340 5.9379 5.9895 5.9919 6.5402 6.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8282-0.0397 ( 4904 PWs) bands (ev): -39.2563 -39.2563 -39.2532 -39.2532 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1105 -1.1080 -0.4823 -0.4791 0.0126 0.0160 0.2446 0.2450 0.7616 0.7703 1.0826 1.0900 4.5780 4.5781 4.9873 5.0001 5.3352 5.3513 5.5539 5.5583 5.9027 5.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8282 0.3874 ( 4908 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8866 -0.8852 -0.6540 -0.6534 0.0350 0.0365 0.0558 0.0591 0.9660 0.9668 1.0273 1.0325 4.6174 4.6175 4.9339 4.9358 5.5680 5.5763 5.9041 5.9164 5.9470 5.9537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8282 0.8144 ( 4896 PWs) bands (ev): -39.2513 -39.2513 -39.2489 -39.2489 -20.2762 -20.2762 -20.2570 -20.2569 -18.8833 -18.8833 -18.8421 -18.8421 -18.8158 -18.8158 -18.8059 -18.8059 -9.2402 -9.2402 -8.9168 -8.9168 -0.9726 -0.9726 -0.5597 -0.5597 -0.2984 -0.2984 0.2114 0.2114 0.8499 0.8499 1.0763 1.0764 4.6803 4.6803 5.0023 5.0023 5.8212 5.8221 5.8435 5.8437 6.4052 6.4129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429-0.8282 1.2415 ( 4887 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1979 0.1998 0.4000 0.4018 0.7197 0.7248 0.7786 0.7807 4.6669 4.6687 4.9028 4.9040 5.6953 5.6981 5.7635 5.7645 6.5158 6.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8282-1.3210 ( 4888 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1320 0.1348 0.5179 0.5313 0.5641 0.5666 0.7232 0.7360 4.7543 4.7604 4.8030 4.8059 5.6847 5.6849 5.7778 5.7818 6.5657 6.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.9410 0.4117 0.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8282-0.8939 ( 4902 PWs) bands (ev): -39.2507 -39.2507 -39.2493 -39.2493 -20.2796 -20.2748 -20.2633 -20.2599 -18.8862 -18.8829 -18.8670 -18.8568 -18.8186 -18.8115 -18.8059 -18.7939 -9.1223 -9.1140 -8.8728 -8.8621 -1.0862 -1.0844 -0.6135 -0.6128 -0.4753 -0.4664 0.3339 0.3375 0.7090 0.7104 0.9073 0.9172 4.8029 4.8051 4.9223 4.9267 5.7783 5.7866 5.9507 5.9561 6.4597 6.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4122 0.3751 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.8282-0.4668 ( 4900 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9800 -0.9780 -0.7158 -0.7110 -0.0665 -0.0585 0.0602 0.0616 0.8602 0.8710 0.9516 0.9541 4.6725 4.6733 4.9777 4.9835 5.6400 5.6650 5.8870 5.8928 6.0940 6.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8023-0.0652 ( 4908 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1106 -1.1081 -0.4822 -0.4790 0.0128 0.0162 0.2446 0.2450 0.7616 0.7703 1.0817 1.0892 4.6126 4.6131 4.9863 4.9990 5.3356 5.3516 5.5350 5.5413 5.8685 5.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8023 0.3619 ( 4908 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8866 -0.8852 -0.6540 -0.6534 0.0350 0.0365 0.0558 0.0591 0.9660 0.9668 1.0273 1.0325 4.6174 4.6175 4.9339 4.9358 5.5680 5.5762 5.9041 5.9164 5.9470 5.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8023 0.7890 ( 4889 PWs) bands (ev): -39.2512 -39.2512 -39.2489 -39.2489 -20.2762 -20.2762 -20.2570 -20.2569 -18.8833 -18.8833 -18.8421 -18.8421 -18.8158 -18.8158 -18.8059 -18.8059 -9.2402 -9.2402 -8.9168 -8.9168 -0.9726 -0.9726 -0.5596 -0.5596 -0.2983 -0.2983 0.2113 0.2113 0.8502 0.8502 1.0763 1.0763 4.6601 4.6601 5.0035 5.0035 5.8202 5.8202 5.8845 5.8845 6.4093 6.4094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8023 1.2161 ( 4885 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1981 0.1999 0.3998 0.4017 0.7198 0.7249 0.7787 0.7808 4.6528 4.6546 4.9076 4.9089 5.7175 5.7203 5.7561 5.7572 6.4929 6.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8023-1.3464 ( 4885 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1936 -0.9679 -0.9635 0.1319 0.1347 0.5178 0.5311 0.5641 0.5665 0.7233 0.7361 4.7480 4.7539 4.8198 4.8225 5.6953 5.6955 5.7570 5.7610 6.5706 6.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9626 0.1687 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8023-0.9193 ( 4904 PWs) bands (ev): -39.2507 -39.2507 -39.2493 -39.2493 -20.2796 -20.2748 -20.2633 -20.2599 -18.8862 -18.8829 -18.8670 -18.8568 -18.8186 -18.8115 -18.8059 -18.7939 -9.1223 -9.1140 -8.8728 -8.8621 -1.0862 -1.0843 -0.6136 -0.6128 -0.4755 -0.4666 0.3342 0.3378 0.7084 0.7097 0.9073 0.9173 4.8502 4.8552 4.9184 4.9244 5.7835 5.7919 5.8745 5.8809 6.3921 6.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0213 0.0148 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.8023-0.4922 ( 4902 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9802 -0.9782 -0.7158 -0.7110 -0.0666 -0.0585 0.0605 0.0619 0.8602 0.8710 0.9506 0.9531 4.7321 4.7340 4.9745 4.9804 5.6413 5.6661 5.8074 5.8150 6.0277 6.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3753-0.0580 ( 4918 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5802 -0.5792 -0.2957 -0.2856 0.4808 0.4870 0.9683 1.0002 1.0766 1.0825 1.4129 1.4474 3.7984 3.8087 4.2771 4.2789 4.4188 4.4330 5.4158 5.4190 5.9458 5.9547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3753 0.3691 ( 4919 PWs) bands (ev): -39.2588 -39.2588 -39.2547 -39.2547 -20.2562 -20.2562 -20.2232 -20.2231 -18.8770 -18.8770 -18.8154 -18.8154 -18.7613 -18.7613 -18.7446 -18.7445 -9.5585 -9.5585 -8.9816 -8.9816 -0.5385 -0.5385 -0.2176 -0.2176 0.0149 0.0149 0.4949 0.4949 1.1338 1.1338 1.4126 1.4126 4.1208 4.1208 4.3680 4.3682 4.8198 4.8198 5.5993 5.6020 6.1152 6.1183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1690 0.1689 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3753 0.7962 ( 4908 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8866 -0.8852 -0.6540 -0.6534 0.0350 0.0365 0.0558 0.0591 0.9660 0.9668 1.0273 1.0325 4.6174 4.6175 4.9339 4.9358 5.5680 5.5762 5.9041 5.9164 5.9471 5.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3753 1.2232 ( 4886 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3115 -1.3094 -1.1138 -1.1137 0.1281 0.1331 0.2520 0.2529 0.4446 0.4481 0.8046 0.8093 4.8727 4.8744 5.1037 5.1044 5.8936 5.8957 5.9694 5.9725 6.5020 6.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3753-1.3393 ( 4890 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2708 -1.2692 -1.2271 -1.2259 0.0418 0.0456 0.3018 0.3066 0.5092 0.5099 0.6504 0.6521 4.9525 4.9567 5.0883 5.0893 5.8889 5.8911 5.9785 5.9824 6.3269 6.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3753-0.9122 ( 4907 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9804 -0.9785 -0.7157 -0.7109 -0.0666 -0.0586 0.0609 0.0623 0.8602 0.8709 0.9494 0.9519 4.8275 4.8305 4.9680 4.9741 5.6366 5.6483 5.6624 5.6784 5.9949 6.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3753-0.4851 ( 4915 PWs) bands (ev): -39.2586 -39.2586 -39.2547 -39.2547 -20.2600 -20.2544 -20.2280 -20.2234 -18.8809 -18.8769 -18.8266 -18.8199 -18.7673 -18.7566 -18.7498 -18.7378 -9.5029 -9.4980 -8.9391 -8.9321 -0.5084 -0.5033 -0.4950 -0.4883 0.1013 0.1200 0.4120 0.4249 1.1251 1.1301 1.3097 1.3345 4.2759 4.2922 4.4785 4.4800 4.8469 4.8743 5.4183 5.4209 6.0388 6.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0269 0.0037 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0517-0.0509 ( 4924 PWs) bands (ev): -39.2621 -39.2621 -39.2572 -39.2572 -20.2463 -20.2463 -20.2072 -20.2072 -18.8727 -18.8727 -18.8030 -18.8030 -18.7329 -18.7329 -18.7128 -18.7128 -9.7453 -9.7453 -9.0817 -9.0817 -0.6701 -0.6701 0.4485 0.4485 0.6350 0.6350 0.7195 0.7196 1.6937 1.6938 1.7783 1.7784 3.2483 3.2483 3.9724 3.9724 4.2203 4.2210 5.2063 5.2069 5.8977 5.9007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0517 0.3762 ( 4918 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5802 -0.5792 -0.2957 -0.2856 0.4808 0.4870 0.9683 1.0002 1.0766 1.0825 1.4129 1.4474 3.7984 3.8087 4.2771 4.2789 4.4188 4.4330 5.4158 5.4190 5.9458 5.9546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0517 0.8033 ( 4908 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1106 -1.1081 -0.4822 -0.4790 0.0128 0.0162 0.2446 0.2450 0.7616 0.7703 1.0817 1.0892 4.6126 4.6131 4.9863 4.9990 5.3356 5.3516 5.5350 5.5413 5.8685 5.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0517 1.2304 ( 4913 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4619 -1.4615 -1.1648 -1.1645 0.1241 0.1261 0.2322 0.2405 0.2986 0.3064 0.7319 0.7369 5.0060 5.0074 5.3256 5.3298 6.1651 6.1710 6.2062 6.2114 6.2528 6.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0517-1.3321 ( 4892 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4622 -1.4618 -1.1646 -1.1643 0.1241 0.1261 0.2328 0.2412 0.2988 0.3067 0.7303 0.7353 5.1374 5.1393 5.2698 5.2734 5.9301 5.9330 6.2275 6.2333 6.2527 6.2643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0517-0.9050 ( 4913 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1111 -1.1087 -0.4820 -0.4788 0.0135 0.0169 0.2445 0.2449 0.7617 0.7703 1.0784 1.0859 4.8170 4.8176 4.9760 4.9876 5.3332 5.3466 5.3587 5.3654 5.7176 5.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1993 0.1924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0517-0.4779 ( 4914 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5799 -0.5789 -0.2964 -0.2863 0.4808 0.4869 0.9684 1.0003 1.0735 1.0795 1.4129 1.4474 3.7981 3.8084 4.3474 4.3567 4.4972 4.5036 5.1788 5.1811 5.9354 5.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4787-0.0437 ( 4914 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5799 -0.5789 -0.2964 -0.2863 0.4808 0.4869 0.9684 1.0003 1.0735 1.0795 1.4129 1.4474 3.7981 3.8084 4.3474 4.3567 4.4972 4.5036 5.1788 5.1811 5.9353 5.9437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4787 0.3834 ( 4915 PWs) bands (ev): -39.2586 -39.2586 -39.2547 -39.2547 -20.2600 -20.2544 -20.2280 -20.2234 -18.8809 -18.8769 -18.8266 -18.8199 -18.7673 -18.7566 -18.7498 -18.7378 -9.5029 -9.4980 -8.9391 -8.9321 -0.5084 -0.5033 -0.4950 -0.4883 0.1013 0.1200 0.4120 0.4249 1.1251 1.1301 1.3097 1.3345 4.2759 4.2922 4.4785 4.4800 4.8469 4.8743 5.4183 5.4209 6.0389 6.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0269 0.0037 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4787 0.8104 ( 4902 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9802 -0.9782 -0.7158 -0.7110 -0.0666 -0.0585 0.0605 0.0619 0.8602 0.8710 0.9506 0.9531 4.7321 4.7340 4.9745 4.9804 5.6412 5.6661 5.8074 5.8150 6.0277 6.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4787 1.2375 ( 4897 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2706 -1.2690 -1.2272 -1.2260 0.0419 0.0456 0.3016 0.3064 0.5088 0.5095 0.6514 0.6531 4.9706 4.9766 5.0126 5.0164 5.9368 5.9417 5.9771 5.9820 6.4611 6.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4787-1.3250 ( 4891 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3117 -1.3097 -1.1137 -1.1136 0.1281 0.1330 0.2526 0.2535 0.4449 0.4484 0.8031 0.8078 4.9640 4.9661 5.0745 5.0751 5.8375 5.8402 5.9271 5.9294 6.3488 6.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4787-0.8979 ( 4924 PWs) bands (ev): -39.2549 -39.2549 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8872 -0.8858 -0.6539 -0.6533 0.0354 0.0368 0.0561 0.0593 0.9656 0.9664 1.0245 1.0296 4.8362 4.8362 4.9260 4.9280 5.4958 5.4961 5.5718 5.5802 5.9177 5.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0576 0.0575 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4787-0.4708 ( 4930 PWs) bands (ev): -39.2588 -39.2588 -39.2547 -39.2547 -20.2562 -20.2562 -20.2232 -20.2231 -18.8770 -18.8770 -18.8154 -18.8154 -18.7613 -18.7613 -18.7446 -18.7445 -9.5585 -9.5585 -8.9816 -8.9816 -0.5380 -0.5380 -0.2191 -0.2191 0.0149 0.0149 0.4953 0.4953 1.1296 1.1296 1.4126 1.4126 4.1205 4.1205 4.6209 4.6213 4.8203 4.8203 5.1783 5.1794 6.0909 6.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1642 0.1641 0.0000 0.0000 0.0000 0.0000 k = 0.2857-2.0834-0.0866 ( 4913 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1111 -1.1087 -0.4820 -0.4788 0.0135 0.0169 0.2445 0.2449 0.7617 0.7703 1.0784 1.0859 4.8170 4.8176 4.9760 4.9876 5.3332 5.3467 5.3587 5.3654 5.7176 5.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1993 0.1924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-2.0834 0.3405 ( 4907 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9804 -0.9785 -0.7157 -0.7109 -0.0666 -0.0586 0.0609 0.0623 0.8602 0.8709 0.9494 0.9519 4.8275 4.8305 4.9680 4.9741 5.6366 5.6483 5.6624 5.6784 5.9949 6.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-2.0834 0.7676 ( 4904 PWs) bands (ev): -39.2507 -39.2507 -39.2493 -39.2493 -20.2796 -20.2748 -20.2633 -20.2599 -18.8862 -18.8829 -18.8670 -18.8568 -18.8186 -18.8115 -18.8059 -18.7939 -9.1223 -9.1140 -8.8728 -8.8621 -1.0862 -1.0843 -0.6136 -0.6128 -0.4755 -0.4666 0.3342 0.3378 0.7084 0.7097 0.9073 0.9173 4.8502 4.8552 4.9184 4.9244 5.7835 5.7919 5.8745 5.8809 6.3921 6.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0213 0.0148 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-2.0834 1.1947 ( 4888 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1320 0.1348 0.5179 0.5313 0.5641 0.5666 0.7232 0.7360 4.7543 4.7604 4.8030 4.8059 5.6847 5.6849 5.7778 5.7818 6.5654 6.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.9410 0.4118 0.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-2.0834-1.3678 ( 4884 PWs) bands (ev): -39.2481 -39.2480 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1113 -1.1105 -0.9735 -0.9708 0.1978 0.1997 0.4002 0.4021 0.7195 0.7246 0.7784 0.7805 4.6853 4.6872 4.8967 4.8980 5.6682 5.6705 5.7721 5.7726 6.5562 6.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-2.0834-0.9408 ( 4894 PWs) bands (ev): -39.2512 -39.2512 -39.2489 -39.2489 -20.2762 -20.2762 -20.2570 -20.2569 -18.8833 -18.8833 -18.8421 -18.8421 -18.8158 -18.8158 -18.8059 -18.8059 -9.2402 -9.2402 -8.9168 -8.9168 -0.9725 -0.9725 -0.5597 -0.5597 -0.2991 -0.2991 0.2119 0.2119 0.8486 0.8486 1.0764 1.0764 4.7765 4.7766 4.9977 4.9978 5.6678 5.6682 5.8301 5.8301 6.4033 6.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8301 0.8299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-2.0834-0.5137 ( 4924 PWs) bands (ev): -39.2549 -39.2549 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8872 -0.8858 -0.6539 -0.6533 0.0354 0.0368 0.0561 0.0593 0.9656 0.9664 1.0245 1.0296 4.8362 4.8362 4.9260 4.9280 5.4958 5.4961 5.5718 5.5802 5.9177 5.9249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0576 0.0575 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.6564-0.0794 ( 4892 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4622 -1.4618 -1.1646 -1.1643 0.1241 0.1261 0.2328 0.2412 0.2988 0.3067 0.7303 0.7353 5.1374 5.1393 5.2698 5.2734 5.9300 5.9330 6.2276 6.2333 6.2527 6.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.6564 0.3476 ( 4890 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2708 -1.2692 -1.2271 -1.2259 0.0418 0.0456 0.3018 0.3066 0.5092 0.5099 0.6504 0.6521 4.9525 4.9567 5.0883 5.0893 5.8889 5.8911 5.9785 5.9824 6.3270 6.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.6564 0.7747 ( 4885 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1936 -0.9679 -0.9635 0.1319 0.1347 0.5178 0.5311 0.5641 0.5665 0.7233 0.7361 4.7480 4.7539 4.8198 4.8225 5.6953 5.6955 5.7570 5.7610 6.5706 6.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9626 0.1687 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.6564 1.2018 ( 4873 PWs) bands (ev): -39.2451 -39.2451 -39.2446 -39.2446 -20.2908 -20.2875 -20.2856 -20.2816 -18.8896 -18.8849 -18.8673 -18.8640 -18.8548 -18.8528 -18.8428 -18.8379 -9.0703 -9.0654 -9.0432 -9.0391 -1.0319 -1.0272 -0.9303 -0.9267 0.3293 0.3321 0.5866 0.6024 0.7180 0.7180 0.8319 0.8434 4.7282 4.7335 4.7866 4.7903 5.5507 5.5522 5.6598 5.6623 6.7640 6.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9914 0.7002 0.6398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.6564-1.3607 ( 4875 PWs) bands (ev): -39.2454 -39.2454 -39.2443 -39.2443 -20.2898 -20.2898 -20.2819 -20.2818 -18.8862 -18.8862 -18.8594 -18.8593 -18.8552 -18.8552 -18.8435 -18.8435 -9.1188 -9.1188 -9.0237 -9.0237 -1.0427 -1.0427 -0.8570 -0.8570 0.3773 0.3774 0.4515 0.4515 0.7154 0.7154 0.9721 0.9721 4.6332 4.6333 4.9327 4.9328 5.5341 5.5346 5.7018 5.7018 6.7155 6.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.6564-0.9336 ( 4884 PWs) bands (ev): -39.2481 -39.2480 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1113 -1.1105 -0.9735 -0.9708 0.1978 0.1997 0.4002 0.4021 0.7195 0.7246 0.7784 0.7805 4.6853 4.6872 4.8967 4.8980 5.6682 5.6705 5.7721 5.7727 6.5566 6.5656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.6564-0.5065 ( 4891 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3117 -1.3097 -1.1137 -1.1136 0.1281 0.1330 0.2526 0.2535 0.4449 0.4484 0.8031 0.8078 4.9640 4.9661 5.0745 5.0751 5.8375 5.8402 5.9271 5.9294 6.3488 6.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2293-0.0723 ( 4913 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4619 -1.4615 -1.1648 -1.1645 0.1241 0.1261 0.2322 0.2405 0.2986 0.3064 0.7319 0.7369 5.0060 5.0074 5.3256 5.3298 6.1651 6.1709 6.2062 6.2114 6.2527 6.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2293 0.3548 ( 4886 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3115 -1.3094 -1.1138 -1.1137 0.1281 0.1331 0.2520 0.2529 0.4446 0.4481 0.8046 0.8093 4.8727 4.8744 5.1037 5.1044 5.8936 5.8957 5.9694 5.9725 6.5020 6.5103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2293 0.7819 ( 4885 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1981 0.1999 0.3998 0.4017 0.7198 0.7249 0.7787 0.7808 4.6528 4.6546 4.9076 4.9089 5.7175 5.7203 5.7561 5.7572 6.4930 6.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2293 1.2090 ( 4880 PWs) bands (ev): -39.2454 -39.2454 -39.2443 -39.2443 -20.2898 -20.2898 -20.2819 -20.2818 -18.8862 -18.8862 -18.8594 -18.8593 -18.8552 -18.8552 -18.8435 -18.8435 -9.1188 -9.1188 -9.0237 -9.0237 -1.0427 -1.0427 -0.8570 -0.8570 0.3772 0.3773 0.4517 0.4517 0.7155 0.7155 0.9721 0.9721 4.6248 4.6248 4.9374 4.9374 5.5481 5.5485 5.6939 5.6940 6.6830 6.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2293-1.3536 ( 4873 PWs) bands (ev): -39.2451 -39.2451 -39.2446 -39.2446 -20.2908 -20.2875 -20.2856 -20.2816 -18.8896 -18.8849 -18.8673 -18.8640 -18.8548 -18.8528 -18.8428 -18.8379 -9.0703 -9.0654 -9.0432 -9.0391 -1.0319 -1.0272 -0.9303 -0.9267 0.3293 0.3321 0.5866 0.6024 0.7180 0.7180 0.8319 0.8434 4.7282 4.7335 4.7866 4.7903 5.5507 5.5522 5.6598 5.6623 6.7640 6.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9914 0.7002 0.6398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2293-0.9265 ( 4888 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1937 -0.9679 -0.9635 0.1320 0.1348 0.5179 0.5313 0.5641 0.5666 0.7232 0.7360 4.7543 4.7604 4.8030 4.8059 5.6847 5.6849 5.7778 5.7818 6.5654 6.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.9410 0.4118 0.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2293-0.4994 ( 4897 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2706 -1.2690 -1.2272 -1.2260 0.0419 0.0456 0.3016 0.3064 0.5088 0.5095 0.6514 0.6531 4.9706 4.9766 5.0126 5.0164 5.9368 5.9417 5.9771 5.9820 6.4611 6.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2035-0.0977 ( 4903 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4620 -1.4616 -1.1647 -1.1645 0.1241 0.1261 0.2324 0.2408 0.2987 0.3065 0.7313 0.7363 5.0455 5.0471 5.3073 5.3113 6.0961 6.1018 6.2036 6.2062 6.2453 6.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2035 0.3294 ( 4893 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3115 -1.3095 -1.1138 -1.1137 0.1281 0.1330 0.2521 0.2530 0.4447 0.4482 0.8043 0.8090 4.8886 4.8904 5.0984 5.0990 5.8952 5.8981 5.9512 5.9542 6.4359 6.4438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2035 0.7564 ( 4885 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1981 0.1999 0.3998 0.4017 0.7198 0.7249 0.7787 0.7808 4.6528 4.6546 4.9076 4.9089 5.7175 5.7203 5.7561 5.7572 6.4929 6.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2035 1.1835 ( 4890 PWs) bands (ev): -39.2454 -39.2454 -39.2444 -39.2444 -20.2898 -20.2898 -20.2819 -20.2818 -18.8862 -18.8862 -18.8594 -18.8593 -18.8552 -18.8552 -18.8435 -18.8435 -9.1188 -9.1188 -9.0237 -9.0237 -1.0427 -1.0427 -0.8571 -0.8571 0.3772 0.3772 0.4518 0.4518 0.7155 0.7155 0.9721 0.9721 4.6211 4.6211 4.9395 4.9395 5.5545 5.5545 5.6904 5.6904 6.6718 6.6719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2035-1.3790 ( 4878 PWs) bands (ev): -39.2451 -39.2451 -39.2446 -39.2446 -20.2908 -20.2875 -20.2856 -20.2816 -18.8896 -18.8849 -18.8673 -18.8640 -18.8548 -18.8528 -18.8428 -18.8379 -9.0703 -9.0654 -9.0432 -9.0391 -1.0319 -1.0272 -0.9303 -0.9267 0.3291 0.3319 0.5867 0.6025 0.7179 0.7180 0.8319 0.8435 4.7239 4.7291 4.7925 4.7963 5.5583 5.5598 5.6509 5.6535 6.7624 6.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9938 0.6013 0.5341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2035-0.9519 ( 4885 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1936 -0.9679 -0.9635 0.1319 0.1347 0.5178 0.5311 0.5641 0.5665 0.7233 0.7361 4.7480 4.7539 4.8198 4.8225 5.6953 5.6955 5.7570 5.7610 6.5706 6.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9626 0.1687 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2035-0.5248 ( 4886 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2707 -1.2691 -1.2271 -1.2259 0.0418 0.0456 0.3017 0.3065 0.5090 0.5097 0.6509 0.6526 4.9604 4.9652 5.0526 5.0550 5.9221 5.9260 5.9689 5.9745 6.3754 6.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7765-0.0906 ( 4905 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1109 -1.1084 -0.4821 -0.4789 0.0132 0.0166 0.2445 0.2449 0.7616 0.7703 1.0799 1.0874 4.7072 4.7080 4.9830 4.9953 5.3361 5.3523 5.4634 5.4717 5.7742 5.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7765 0.3365 ( 4911 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8868 -0.8854 -0.6540 -0.6534 0.0351 0.0366 0.0559 0.0592 0.9659 0.9666 1.0263 1.0314 4.6790 4.6791 4.9321 4.9340 5.5693 5.5776 5.7785 5.7806 5.9222 5.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7765 0.7636 ( 4896 PWs) bands (ev): -39.2513 -39.2513 -39.2489 -39.2489 -20.2762 -20.2762 -20.2570 -20.2569 -18.8833 -18.8833 -18.8421 -18.8421 -18.8158 -18.8158 -18.8059 -18.8059 -9.2402 -9.2402 -8.9168 -8.9168 -0.9726 -0.9726 -0.5597 -0.5597 -0.2984 -0.2984 0.2114 0.2114 0.8499 0.8499 1.0763 1.0764 4.6803 4.6803 5.0023 5.0023 5.8212 5.8221 5.8435 5.8437 6.4054 6.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286-0.7765 1.1907 ( 4885 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1981 0.1999 0.3998 0.4017 0.7198 0.7249 0.7787 0.7808 4.6528 4.6546 4.9076 4.9089 5.7175 5.7203 5.7561 5.7572 6.4929 6.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7765-1.3718 ( 4888 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1936 -0.9680 -0.9636 0.1318 0.1346 0.5178 0.5311 0.5642 0.5665 0.7234 0.7362 4.7452 4.7511 4.8275 4.8301 5.7003 5.7005 5.7474 5.7511 6.5756 6.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9799 0.9694 0.1035 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7765-0.9448 ( 4915 PWs) bands (ev): -39.2507 -39.2507 -39.2493 -39.2493 -20.2796 -20.2748 -20.2633 -20.2599 -18.8862 -18.8829 -18.8670 -18.8568 -18.8186 -18.8115 -18.8059 -18.7939 -9.1223 -9.1140 -8.8728 -8.8621 -1.0862 -1.0843 -0.6136 -0.6128 -0.4757 -0.4668 0.3345 0.3380 0.7079 0.7092 0.9073 0.9173 4.8928 4.9014 4.9156 4.9231 5.7877 5.7962 5.8041 5.8113 6.3589 6.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0005 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.7765-0.5177 ( 4907 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9804 -0.9785 -0.7157 -0.7109 -0.0666 -0.0586 0.0609 0.0623 0.8602 0.8709 0.9494 0.9519 4.8275 4.8305 4.9680 4.9741 5.6366 5.6484 5.6624 5.6784 5.9950 6.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3494-0.0834 ( 4914 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5799 -0.5789 -0.2964 -0.2863 0.4808 0.4869 0.9684 1.0003 1.0735 1.0795 1.4129 1.4474 3.7981 3.8084 4.3474 4.3567 4.4972 4.5036 5.1788 5.1811 5.9353 5.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3494 0.3436 ( 4919 PWs) bands (ev): -39.2588 -39.2588 -39.2547 -39.2547 -20.2562 -20.2562 -20.2232 -20.2231 -18.8770 -18.8770 -18.8154 -18.8154 -18.7613 -18.7613 -18.7446 -18.7445 -9.5585 -9.5585 -8.9816 -8.9816 -0.5382 -0.5382 -0.2185 -0.2184 0.0149 0.0149 0.4951 0.4951 1.1315 1.1315 1.4126 1.4126 4.1206 4.1206 4.4823 4.4828 4.8201 4.8201 5.3871 5.3896 6.0978 6.1006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1663 0.1662 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3494 0.7707 ( 4911 PWs) bands (ev): -39.2548 -39.2548 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8868 -0.8854 -0.6540 -0.6534 0.0351 0.0366 0.0559 0.0592 0.9659 0.9666 1.0263 1.0314 4.6790 4.6791 4.9321 4.9340 5.5693 5.5776 5.7784 5.7806 5.9222 5.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3494 1.1978 ( 4893 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3115 -1.3095 -1.1138 -1.1137 0.1281 0.1330 0.2521 0.2530 0.4447 0.4482 0.8043 0.8090 4.8886 4.8904 5.0984 5.0990 5.8952 5.8981 5.9512 5.9542 6.4358 6.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3494-1.3647 ( 4890 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2708 -1.2692 -1.2271 -1.2259 0.0418 0.0456 0.3018 0.3066 0.5092 0.5099 0.6504 0.6521 4.9525 4.9567 5.0883 5.0893 5.8889 5.8911 5.9785 5.9824 6.3270 6.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3494-0.9376 ( 4905 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9806 -0.9786 -0.7157 -0.7109 -0.0667 -0.0586 0.0610 0.0625 0.8602 0.8709 0.9488 0.9513 4.8879 4.8893 4.9603 4.9657 5.5692 5.5721 5.6465 5.6723 5.9882 6.0010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3494-0.5105 ( 4913 PWs) bands (ev): -39.2586 -39.2585 -39.2548 -39.2548 -20.2600 -20.2544 -20.2280 -20.2234 -18.8809 -18.8769 -18.8266 -18.8199 -18.7673 -18.7566 -18.7498 -18.7378 -9.5029 -9.4980 -8.9391 -8.9321 -0.5087 -0.5032 -0.4949 -0.4887 0.1012 0.1199 0.4122 0.4251 1.1231 1.1282 1.3097 1.3345 4.2756 4.2919 4.6060 4.6086 4.8509 4.8768 5.2142 5.2154 6.0376 6.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0202 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0776-0.0763 ( 4940 PWs) bands (ev): -39.2621 -39.2621 -39.2573 -39.2573 -20.2463 -20.2463 -20.2072 -20.2072 -18.8727 -18.8727 -18.8030 -18.8030 -18.7329 -18.7329 -18.7128 -18.7128 -9.7453 -9.7453 -9.0817 -9.0817 -0.6698 -0.6698 0.4485 0.4485 0.6323 0.6323 0.7186 0.7187 1.6938 1.6938 1.7784 1.7784 3.2483 3.2483 3.9725 3.9725 4.3776 4.3782 4.9679 4.9686 5.9014 5.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0776 0.3508 ( 4914 PWs) bands (ev): -39.2604 -39.2604 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5799 -0.5789 -0.2964 -0.2863 0.4808 0.4869 0.9684 1.0003 1.0735 1.0795 1.4129 1.4474 3.7981 3.8084 4.3474 4.3567 4.4972 4.5036 5.1788 5.1811 5.9354 5.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0776 0.7779 ( 4905 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1109 -1.1084 -0.4821 -0.4789 0.0132 0.0166 0.2445 0.2449 0.7616 0.7703 1.0799 1.0874 4.7072 4.7080 4.9830 4.9953 5.3361 5.3523 5.4634 5.4717 5.7742 5.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0776 1.2050 ( 4903 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4620 -1.4616 -1.1647 -1.1645 0.1241 0.1261 0.2324 0.2408 0.2987 0.3065 0.7313 0.7363 5.0455 5.0471 5.3073 5.3113 6.0961 6.1017 6.2036 6.2062 6.2454 6.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0776-1.3575 ( 4899 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4621 -1.4618 -1.1646 -1.1644 0.1241 0.1261 0.2327 0.2411 0.2987 0.3066 0.7306 0.7356 5.1048 5.1065 5.2830 5.2867 5.9824 5.9860 6.2217 6.2257 6.2482 6.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0776-0.9305 ( 4913 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1111 -1.1087 -0.4820 -0.4788 0.0135 0.0169 0.2445 0.2449 0.7617 0.7703 1.0784 1.0859 4.8170 4.8176 4.9760 4.9876 5.3332 5.3467 5.3587 5.3654 5.7176 5.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1993 0.1924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0776-0.5034 ( 4917 PWs) bands (ev): -39.2604 -39.2603 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5797 -0.5787 -0.2967 -0.2867 0.4808 0.4868 0.9684 1.0004 1.0722 1.0782 1.4129 1.4474 3.7980 3.8083 4.3612 4.3735 4.5891 4.5925 5.0367 5.0367 5.9321 5.9404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.4846-0.1192 ( 4917 PWs) bands (ev): -39.2604 -39.2603 -39.2560 -39.2560 -20.2532 -20.2504 -20.2175 -20.2151 -18.8779 -18.8760 -18.8150 -18.8118 -18.7490 -18.7437 -18.7303 -18.7243 -9.6281 -9.6260 -9.0100 -9.0068 -0.5797 -0.5787 -0.2967 -0.2867 0.4808 0.4868 0.9684 1.0004 1.0722 1.0782 1.4129 1.4474 3.7980 3.8083 4.3612 4.3735 4.5891 4.5925 5.0367 5.0367 5.9322 5.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.4846 0.3079 ( 4913 PWs) bands (ev): -39.2586 -39.2585 -39.2548 -39.2548 -20.2600 -20.2544 -20.2280 -20.2234 -18.8809 -18.8769 -18.8266 -18.8199 -18.7673 -18.7566 -18.7498 -18.7378 -9.5029 -9.4980 -8.9391 -8.9321 -0.5087 -0.5032 -0.4949 -0.4887 0.1012 0.1199 0.4122 0.4251 1.1231 1.1282 1.3097 1.3345 4.2756 4.2919 4.6060 4.6086 4.8509 4.8768 5.2142 5.2154 6.0376 6.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0202 0.0031 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.4846 0.7350 ( 4907 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9804 -0.9785 -0.7157 -0.7109 -0.0666 -0.0586 0.0609 0.0623 0.8602 0.8709 0.9494 0.9519 4.8275 4.8305 4.9680 4.9741 5.6366 5.6484 5.6624 5.6784 5.9949 6.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1034 0.0847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.4846 1.1621 ( 4886 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2707 -1.2691 -1.2271 -1.2259 0.0418 0.0456 0.3017 0.3065 0.5090 0.5097 0.6509 0.6526 4.9604 4.9652 5.0526 5.0550 5.9221 5.9260 5.9689 5.9745 6.3754 6.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.4846-1.4004 ( 4887 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3116 -1.3096 -1.1137 -1.1136 0.1281 0.1330 0.2524 0.2533 0.4448 0.4483 0.8037 0.8083 4.9277 4.9296 5.0859 5.0865 5.8779 5.8824 5.9248 5.9287 6.3778 6.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.4846-0.9733 ( 4926 PWs) bands (ev): -39.2549 -39.2549 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8871 -0.8857 -0.6539 -0.6534 0.0353 0.0367 0.0560 0.0592 0.9657 0.9665 1.0251 1.0302 4.7772 4.7774 4.9290 4.9310 5.5707 5.5782 5.5897 5.5905 5.9187 5.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8235 0.8208 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.4846-0.5463 ( 4930 PWs) bands (ev): -39.2588 -39.2588 -39.2547 -39.2547 -20.2562 -20.2562 -20.2232 -20.2231 -18.8770 -18.8770 -18.8154 -18.8154 -18.7613 -18.7613 -18.7446 -18.7445 -9.5585 -9.5585 -8.9816 -8.9816 -0.5380 -0.5380 -0.2191 -0.2191 0.0149 0.0149 0.4953 0.4953 1.1296 1.1296 1.4126 1.4126 4.1205 4.1205 4.6209 4.6213 4.8203 4.8203 5.1783 5.1794 6.0909 6.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1642 0.1641 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.0575-0.1120 ( 4913 PWs) bands (ev): -39.2563 -39.2563 -39.2533 -39.2533 -20.2658 -20.2622 -20.2403 -20.2378 -18.8948 -18.8942 -18.8540 -18.8505 -18.7643 -18.7598 -18.7485 -18.7427 -9.3294 -9.3268 -8.8648 -8.8605 -1.1111 -1.1087 -0.4820 -0.4788 0.0135 0.0169 0.2445 0.2449 0.7617 0.7703 1.0784 1.0859 4.8170 4.8176 4.9760 4.9876 5.3332 5.3467 5.3587 5.3654 5.7176 5.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1993 0.1924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.0575 0.3151 ( 4905 PWs) bands (ev): -39.2545 -39.2545 -39.2520 -39.2520 -20.2712 -20.2653 -20.2488 -20.2443 -18.8915 -18.8889 -18.8586 -18.8521 -18.7858 -18.7768 -18.7708 -18.7600 -9.2456 -9.2392 -8.8459 -8.8370 -0.9806 -0.9786 -0.7157 -0.7109 -0.0667 -0.0586 0.0610 0.0625 0.8602 0.8709 0.9488 0.9513 4.8879 4.8893 4.9603 4.9657 5.5692 5.5721 5.6465 5.6723 5.9882 6.0010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.0575 0.7421 ( 4915 PWs) bands (ev): -39.2507 -39.2507 -39.2493 -39.2493 -20.2796 -20.2748 -20.2633 -20.2599 -18.8862 -18.8829 -18.8670 -18.8568 -18.8186 -18.8115 -18.8059 -18.7939 -9.1223 -9.1140 -8.8728 -8.8621 -1.0862 -1.0843 -0.6136 -0.6128 -0.4757 -0.4668 0.3345 0.3380 0.7079 0.7092 0.9073 0.9173 4.8928 4.9014 4.9156 4.9231 5.7877 5.7962 5.8041 5.8113 6.3589 6.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0005 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.0575 1.1692 ( 4885 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1936 -0.9679 -0.9635 0.1319 0.1347 0.5178 0.5311 0.5641 0.5665 0.7233 0.7361 4.7480 4.7539 4.8198 4.8225 5.6953 5.6955 5.7570 5.7610 6.5706 6.5785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9626 0.1687 0.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.0575-1.3933 ( 4887 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1979 0.1998 0.4000 0.4018 0.7197 0.7248 0.7786 0.7807 4.6669 4.6687 4.9028 4.9040 5.6953 5.6981 5.7635 5.7645 6.5158 6.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.0575-0.9662 ( 4907 PWs) bands (ev): -39.2513 -39.2513 -39.2489 -39.2489 -20.2762 -20.2762 -20.2570 -20.2569 -18.8833 -18.8833 -18.8421 -18.8421 -18.8158 -18.8158 -18.8059 -18.8059 -9.2402 -9.2402 -8.9168 -8.9168 -0.9725 -0.9725 -0.5597 -0.5597 -0.2988 -0.2988 0.2117 0.2117 0.8491 0.8492 1.0763 1.0764 4.7303 4.7303 4.9997 4.9998 5.7472 5.7486 5.8266 5.8269 6.4036 6.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-2.0575-0.5391 ( 4926 PWs) bands (ev): -39.2549 -39.2549 -39.2519 -39.2519 -20.2677 -20.2669 -20.2431 -20.2429 -18.8891 -18.8884 -18.8457 -18.8438 -18.7808 -18.7803 -18.7672 -18.7659 -9.3278 -9.3275 -8.8925 -8.8921 -0.8871 -0.8857 -0.6539 -0.6534 0.0353 0.0367 0.0560 0.0592 0.9657 0.9665 1.0251 1.0302 4.7772 4.7774 4.9290 4.9310 5.5707 5.5782 5.5897 5.5906 5.9187 5.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8235 0.8208 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.6305-0.1049 ( 4899 PWs) bands (ev): -39.2526 -39.2526 -39.2515 -39.2515 -20.2723 -20.2702 -20.2625 -20.2619 -18.9114 -18.9098 -18.8974 -18.8949 -18.7614 -18.7607 -18.7555 -18.7528 -8.9987 -8.9980 -8.8205 -8.8180 -1.4621 -1.4618 -1.1646 -1.1644 0.1241 0.1261 0.2327 0.2411 0.2987 0.3066 0.7306 0.7356 5.1048 5.1065 5.2830 5.2867 5.9824 5.9860 6.2218 6.2257 6.2482 6.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.6305 0.3222 ( 4890 PWs) bands (ev): -39.2509 -39.2509 -39.2503 -39.2503 -20.2762 -20.2735 -20.2668 -20.2656 -18.9036 -18.9027 -18.8949 -18.8913 -18.7830 -18.7796 -18.7764 -18.7706 -8.9888 -8.9835 -8.8627 -8.8554 -1.2708 -1.2692 -1.2271 -1.2259 0.0418 0.0456 0.3018 0.3066 0.5092 0.5099 0.6504 0.6521 4.9525 4.9567 5.0883 5.0893 5.8889 5.8911 5.9785 5.9824 6.3269 6.3327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.6305 0.7493 ( 4888 PWs) bands (ev): -39.2475 -39.2475 -39.2473 -39.2473 -20.2834 -20.2832 -20.2755 -20.2740 -18.8929 -18.8897 -18.8805 -18.8774 -18.8245 -18.8213 -18.8184 -18.8107 -9.0164 -9.0096 -8.9660 -8.9577 -1.1983 -1.1936 -0.9680 -0.9636 0.1318 0.1346 0.5178 0.5311 0.5642 0.5665 0.7234 0.7362 4.7452 4.7511 4.8275 4.8301 5.7003 5.7005 5.7474 5.7511 6.5756 6.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9799 0.9694 0.1035 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.6305 1.1764 ( 4878 PWs) bands (ev): -39.2451 -39.2451 -39.2446 -39.2446 -20.2908 -20.2875 -20.2856 -20.2816 -18.8896 -18.8849 -18.8673 -18.8640 -18.8548 -18.8528 -18.8428 -18.8379 -9.0703 -9.0654 -9.0432 -9.0391 -1.0319 -1.0272 -0.9303 -0.9267 0.3291 0.3319 0.5867 0.6025 0.7179 0.7180 0.8319 0.8435 4.7239 4.7291 4.7925 4.7963 5.5583 5.5598 5.6509 5.6535 6.7629 6.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9938 0.6013 0.5341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.6305-1.3861 ( 4880 PWs) bands (ev): -39.2454 -39.2454 -39.2443 -39.2443 -20.2898 -20.2898 -20.2819 -20.2818 -18.8862 -18.8862 -18.8594 -18.8593 -18.8552 -18.8552 -18.8435 -18.8435 -9.1188 -9.1188 -9.0237 -9.0237 -1.0427 -1.0427 -0.8570 -0.8570 0.3772 0.3773 0.4517 0.4517 0.7155 0.7155 0.9721 0.9721 4.6248 4.6248 4.9374 4.9374 5.5481 5.5485 5.6939 5.6940 6.6827 6.6865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.6305-0.9590 ( 4887 PWs) bands (ev): -39.2481 -39.2481 -39.2468 -39.2468 -20.2841 -20.2821 -20.2737 -20.2710 -18.8937 -18.8896 -18.8706 -18.8706 -18.8230 -18.8203 -18.8176 -18.8173 -9.1038 -9.1002 -8.9511 -8.9481 -1.1114 -1.1105 -0.9734 -0.9707 0.1979 0.1998 0.4000 0.4018 0.7197 0.7248 0.7786 0.7807 4.6669 4.6687 4.9028 4.9040 5.6953 5.6981 5.7635 5.7645 6.5158 6.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.6305-0.5320 ( 4887 PWs) bands (ev): -39.2513 -39.2513 -39.2500 -39.2500 -20.2754 -20.2745 -20.2651 -20.2630 -18.9063 -18.9034 -18.8875 -18.8860 -18.7821 -18.7787 -18.7744 -18.7735 -9.0490 -9.0457 -8.8621 -8.8599 -1.3116 -1.3096 -1.1137 -1.1136 0.1281 0.1330 0.2524 0.2533 0.4448 0.4483 0.8037 0.8083 4.9277 4.9296 5.0859 5.0865 5.8779 5.8825 5.9248 5.9288 6.3778 6.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7981 ev ! total energy = -209.29389768 Ry Harris-Foulkes estimate = -209.29389768 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -277.94986766 Ry hartree contribution = 143.83997982 Ry xc contribution = -45.99297778 Ry ewald contribution = -29.19071117 Ry smearing contrib. (-TS) = -0.00032088 Ry convergence has been achieved in 14 iterations Writing output data file YS.save init_run : 28.28s CPU 48.03s WALL ( 1 calls) electrons : 770.78s CPU 778.72s WALL ( 1 calls) Called by init_run: wfcinit : 24.84s CPU 26.29s WALL ( 1 calls) potinit : 0.49s CPU 2.73s WALL ( 1 calls) Called by electrons: c_bands : 648.23s CPU 652.29s WALL ( 14 calls) sum_band : 116.68s CPU 118.18s WALL ( 14 calls) v_of_rho : 0.36s CPU 1.84s WALL ( 15 calls) v_h : 0.02s CPU 0.05s WALL ( 15 calls) v_xc : 0.33s CPU 1.16s WALL ( 15 calls) newd : 4.88s CPU 5.35s WALL ( 15 calls) mix_rho : 0.55s CPU 1.86s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.00s CPU 1.73s WALL ( 4988 calls) cegterg : 622.96s CPU 626.60s WALL ( 2408 calls) Called by sum_band: sum_band:bec : 6.89s CPU 7.87s WALL ( 2408 calls) addusdens : 1.90s CPU 1.94s WALL ( 14 calls) Called by *egterg: h_psi : 468.36s CPU 474.88s WALL ( 10705 calls) s_psi : 28.38s CPU 28.60s WALL ( 10705 calls) g_psi : 0.57s CPU 0.64s WALL ( 8125 calls) cdiaghg : 83.91s CPU 83.01s WALL ( 10533 calls) cegterg:over : 27.31s CPU 24.99s WALL ( 8125 calls) cegterg:upda : 3.43s CPU 6.21s WALL ( 8125 calls) cegterg:last : 1.73s CPU 2.68s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 413.60s CPU 418.57s WALL ( 10705 calls) h_psi:vnl : 54.46s CPU 55.63s WALL ( 10705 calls) add_vuspsi : 18.65s CPU 22.35s WALL ( 10705 calls) General routines calbec : 48.75s CPU 45.40s WALL ( 13113 calls) fft : 1.05s CPU 2.74s WALL ( 449 calls) ffts : 0.07s CPU 0.13s WALL ( 116 calls) fftw : 455.94s CPU 458.87s WALL ( 1265376 calls) interpolate : 0.27s CPU 0.33s WALL ( 116 calls) Parallel routines fft_scatter : 197.93s CPU 198.08s WALL ( 1265941 calls) PWSCF : 13m38.59s CPU 14m54.41s WALL This run was terminated on: 16:51: 8 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=