Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 3:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 79 23 2028 2028 326 Max 80 80 24 2032 2032 329 Sum 2867 2867 849 73065 73065 11785 bravais-lattice index = 14 lattice parameter (alat) = 13.0769 a.u. unit-cell volume = 516.5376 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.076880 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.859940 celldm(5)= 0.859940 celldm(6)= 0.859940 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.859940 0.510395 0.000000 ) a(3) = ( 0.859940 0.235980 0.452567 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.684850 -1.021613 ) b(2) = ( 0.000000 1.959265 -1.021613 ) b(3) = ( 0.000000 0.000000 2.209618 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2762023), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5524046), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.8286069), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.1048092), wk = 0.0019531 k( 6) = ( 0.0000000 0.2449081 -0.1277016), wk = 0.0039062 k( 7) = ( 0.0000000 0.2449081 0.1485007), wk = 0.0039062 k( 8) = ( 0.0000000 0.2449081 0.4247029), wk = 0.0039062 k( 9) = ( 0.0000000 0.2449081 0.7009052), wk = 0.0039062 k( 10) = ( 0.0000000 0.2449081 -1.2325108), wk = 0.0039062 k( 11) = ( 0.0000000 0.2449081 -0.9563085), wk = 0.0039062 k( 12) = ( 0.0000000 0.2449081 -0.6801062), wk = 0.0039062 k( 13) = ( 0.0000000 0.2449081 -0.4039039), wk = 0.0039062 k( 14) = ( 0.0000000 0.4898163 -0.2554033), wk = 0.0039062 k( 15) = ( 0.0000000 0.4898163 0.0207990), wk = 0.0039062 k( 16) = ( 0.0000000 0.4898163 0.2970013), wk = 0.0039062 k( 17) = ( 0.0000000 0.4898163 0.5732036), wk = 0.0039062 k( 18) = ( 0.0000000 0.4898163 -1.3602124), wk = 0.0039062 k( 19) = ( 0.0000000 0.4898163 -1.0840101), wk = 0.0039062 k( 20) = ( 0.0000000 0.4898163 -0.8078078), wk = 0.0039062 k( 21) = ( 0.0000000 0.4898163 -0.5316055), wk = 0.0039062 k( 22) = ( 0.0000000 0.7347244 -0.3831049), wk = 0.0039062 k( 23) = ( 0.0000000 0.7347244 -0.1069026), wk = 0.0039062 k( 24) = ( 0.0000000 0.7347244 0.1692997), wk = 0.0039062 k( 25) = ( 0.0000000 0.7347244 0.4455020), wk = 0.0039062 k( 26) = ( 0.0000000 0.7347244 -1.4879140), wk = 0.0039062 k( 27) = ( 0.0000000 0.7347244 -1.2117118), wk = 0.0039062 k( 28) = ( 0.0000000 0.7347244 -0.9355095), wk = 0.0039062 k( 29) = ( 0.0000000 0.7347244 -0.6593072), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9796326 0.5108065), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9796326 0.7870088), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9796326 1.0632111), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9796326 1.3394134), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9796326 -0.5940026), wk = 0.0019531 k( 35) = ( 0.1250000 -0.2106063 -0.1277016), wk = 0.0039062 k( 36) = ( 0.1250000 -0.2106063 0.1485007), wk = 0.0039062 k( 37) = ( 0.1250000 -0.2106063 0.4247029), wk = 0.0039062 k( 38) = ( 0.1250000 -0.2106063 0.7009052), wk = 0.0039062 k( 39) = ( 0.1250000 -0.2106063 -1.2325108), wk = 0.0039062 k( 40) = ( 0.1250000 -0.2106063 -0.9563085), wk = 0.0039062 k( 41) = ( 0.1250000 -0.2106063 -0.6801062), wk = 0.0039062 k( 42) = ( 0.1250000 -0.2106063 -0.4039039), wk = 0.0039062 k( 43) = ( 0.1250000 0.0343019 -0.2554033), wk = 0.0039062 k( 44) = ( 0.1250000 0.0343019 0.0207990), wk = 0.0039062 k( 45) = ( 0.1250000 0.0343019 0.2970013), wk = 0.0039062 k( 46) = ( 0.1250000 0.0343019 0.5732036), wk = 0.0039062 k( 47) = ( 0.1250000 0.0343019 -1.3602124), wk = 0.0039062 k( 48) = ( 0.1250000 0.0343019 -1.0840101), wk = 0.0039062 k( 49) = ( 0.1250000 0.0343019 -0.8078078), wk = 0.0039062 k( 50) = ( 0.1250000 0.0343019 -0.5316055), wk = 0.0039062 k( 51) = ( 0.1250000 0.2792100 -0.3831049), wk = 0.0039062 k( 52) = ( 0.1250000 0.2792100 -0.1069026), wk = 0.0039062 k( 53) = ( 0.1250000 0.2792100 0.1692997), wk = 0.0039062 k( 54) = ( 0.1250000 0.2792100 0.4455020), wk = 0.0039062 k( 55) = ( 0.1250000 0.2792100 -1.4879140), wk = 0.0039062 k( 56) = ( 0.1250000 0.2792100 -1.2117118), wk = 0.0039062 k( 57) = ( 0.1250000 0.2792100 -0.9355095), wk = 0.0039062 k( 58) = ( 0.1250000 0.2792100 -0.6593072), wk = 0.0039062 k( 59) = ( 0.1250000 0.5241182 -0.5108065), wk = 0.0039062 k( 60) = ( 0.1250000 0.5241182 -0.2346042), wk = 0.0039062 k( 61) = ( 0.1250000 0.5241182 0.0415981), wk = 0.0039062 k( 62) = ( 0.1250000 0.5241182 0.3178003), wk = 0.0039062 k( 63) = ( 0.1250000 0.5241182 -1.6156157), wk = 0.0039062 k( 64) = ( 0.1250000 0.5241182 -1.3394134), wk = 0.0039062 k( 65) = ( 0.1250000 0.5241182 -1.0632111), wk = 0.0039062 k( 66) = ( 0.1250000 0.5241182 -0.7870088), wk = 0.0039062 k( 67) = ( 0.1250000 -1.1902388 0.3831049), wk = 0.0039062 k( 68) = ( 0.1250000 -1.1902388 0.6593072), wk = 0.0039062 k( 69) = ( 0.1250000 -1.1902388 0.9355095), wk = 0.0039062 k( 70) = ( 0.1250000 -1.1902388 1.2117118), wk = 0.0039062 k( 71) = ( 0.1250000 -1.1902388 -0.7217043), wk = 0.0039062 k( 72) = ( 0.1250000 -1.1902388 -0.4455020), wk = 0.0039062 k( 73) = ( 0.1250000 -1.1902388 -0.1692997), wk = 0.0039062 k( 74) = ( 0.1250000 -1.1902388 0.1069026), wk = 0.0039062 k( 75) = ( 0.1250000 -0.9453307 0.2554033), wk = 0.0039062 k( 76) = ( 0.1250000 -0.9453307 0.5316055), wk = 0.0039062 k( 77) = ( 0.1250000 -0.9453307 0.8078078), wk = 0.0039062 k( 78) = ( 0.1250000 -0.9453307 1.0840101), wk = 0.0039062 k( 79) = ( 0.1250000 -0.9453307 -0.8494059), wk = 0.0039062 k( 80) = ( 0.1250000 -0.9453307 -0.5732036), wk = 0.0039062 k( 81) = ( 0.1250000 -0.9453307 -0.2970013), wk = 0.0039062 k( 82) = ( 0.1250000 -0.9453307 -0.0207990), wk = 0.0039062 k( 83) = ( 0.1250000 -0.7004225 0.1277016), wk = 0.0039062 k( 84) = ( 0.1250000 -0.7004225 0.4039039), wk = 0.0039062 k( 85) = ( 0.1250000 -0.7004225 0.6801062), wk = 0.0039062 k( 86) = ( 0.1250000 -0.7004225 0.9563085), wk = 0.0039062 k( 87) = ( 0.1250000 -0.7004225 -0.9771075), wk = 0.0039062 k( 88) = ( 0.1250000 -0.7004225 -0.7009052), wk = 0.0039062 k( 89) = ( 0.1250000 -0.7004225 -0.4247029), wk = 0.0039062 k( 90) = ( 0.1250000 -0.7004225 -0.1485007), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4555144 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4555144 0.2762023), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4555144 0.5524046), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4555144 0.8286069), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4555144 -1.1048092), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4555144 -0.8286069), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4555144 -0.5524046), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4555144 -0.2762023), wk = 0.0039062 k( 99) = ( 0.2500000 -0.4212125 -0.2554033), wk = 0.0039062 k( 100) = ( 0.2500000 -0.4212125 0.0207990), wk = 0.0039062 k( 101) = ( 0.2500000 -0.4212125 0.2970013), wk = 0.0039062 k( 102) = ( 0.2500000 -0.4212125 0.5732036), wk = 0.0039062 k( 103) = ( 0.2500000 -0.4212125 -1.3602124), wk = 0.0039062 k( 104) = ( 0.2500000 -0.4212125 -1.0840101), wk = 0.0039062 k( 105) = ( 0.2500000 -0.4212125 -0.8078078), wk = 0.0039062 k( 106) = ( 0.2500000 -0.4212125 -0.5316055), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1763044 -0.3831049), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1763044 -0.1069026), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1763044 0.1692997), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1763044 0.4455020), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1763044 -1.4879140), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1763044 -1.2117118), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1763044 -0.9355095), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1763044 -0.6593072), wk = 0.0039062 k( 115) = ( 0.2500000 0.0686038 -0.5108065), wk = 0.0039062 k( 116) = ( 0.2500000 0.0686038 -0.2346042), wk = 0.0039062 k( 117) = ( 0.2500000 0.0686038 0.0415981), wk = 0.0039062 k( 118) = ( 0.2500000 0.0686038 0.3178003), wk = 0.0039062 k( 119) = ( 0.2500000 0.0686038 -1.6156157), wk = 0.0039062 k( 120) = ( 0.2500000 0.0686038 -1.3394134), wk = 0.0039062 k( 121) = ( 0.2500000 0.0686038 -1.0632111), wk = 0.0039062 k( 122) = ( 0.2500000 0.0686038 -0.7870088), wk = 0.0039062 k( 123) = ( 0.2500000 0.3135119 -0.6385081), wk = 0.0039062 k( 124) = ( 0.2500000 0.3135119 -0.3623059), wk = 0.0039062 k( 125) = ( 0.2500000 0.3135119 -0.0861036), wk = 0.0039062 k( 126) = ( 0.2500000 0.3135119 0.1900987), wk = 0.0039062 k( 127) = ( 0.2500000 0.3135119 -1.7433173), wk = 0.0039062 k( 128) = ( 0.2500000 0.3135119 -1.4671150), wk = 0.0039062 k( 129) = ( 0.2500000 0.3135119 -1.1909127), wk = 0.0039062 k( 130) = ( 0.2500000 0.3135119 -0.9147104), wk = 0.0039062 k( 131) = ( 0.2500000 -1.4008451 0.2554033), wk = 0.0039062 k( 132) = ( 0.2500000 -1.4008451 0.5316055), wk = 0.0039062 k( 133) = ( 0.2500000 -1.4008451 0.8078078), wk = 0.0039062 k( 134) = ( 0.2500000 -1.4008451 1.0840101), wk = 0.0039062 k( 135) = ( 0.2500000 -1.4008451 -0.8494059), wk = 0.0039062 k( 136) = ( 0.2500000 -1.4008451 -0.5732036), wk = 0.0039062 k( 137) = ( 0.2500000 -1.4008451 -0.2970013), wk = 0.0039062 k( 138) = ( 0.2500000 -1.4008451 -0.0207990), wk = 0.0039062 k( 139) = ( 0.2500000 -1.1559370 0.1277016), wk = 0.0039062 k( 140) = ( 0.2500000 -1.1559370 0.4039039), wk = 0.0039062 k( 141) = ( 0.2500000 -1.1559370 0.6801062), wk = 0.0039062 k( 142) = ( 0.2500000 -1.1559370 0.9563085), wk = 0.0039062 k( 143) = ( 0.2500000 -1.1559370 -0.9771075), wk = 0.0039062 k( 144) = ( 0.2500000 -1.1559370 -0.7009052), wk = 0.0039062 k( 145) = ( 0.2500000 -1.1559370 -0.4247029), wk = 0.0039062 k( 146) = ( 0.2500000 -1.1559370 -0.1485007), wk = 0.0039062 k( 147) = ( 0.2500000 -0.9110288 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.9110288 0.2762023), wk = 0.0039062 k( 149) = ( 0.2500000 -0.9110288 0.5524046), wk = 0.0039062 k( 150) = ( 0.2500000 -0.9110288 0.8286069), wk = 0.0039062 k( 151) = ( 0.2500000 -0.9110288 -1.1048092), wk = 0.0039062 k( 152) = ( 0.2500000 -0.9110288 -0.8286069), wk = 0.0039062 k( 153) = ( 0.2500000 -0.9110288 -0.5524046), wk = 0.0039062 k( 154) = ( 0.2500000 -0.9110288 -0.2762023), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6661207 -0.1277016), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6661207 0.1485007), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6661207 0.4247029), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6661207 0.7009052), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6661207 -1.2325108), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6661207 -0.9563085), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6661207 -0.6801062), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6661207 -0.4039039), wk = 0.0039062 k( 163) = ( 0.3750000 -0.6318188 -0.3831049), wk = 0.0039062 k( 164) = ( 0.3750000 -0.6318188 -0.1069026), wk = 0.0039062 k( 165) = ( 0.3750000 -0.6318188 0.1692997), wk = 0.0039062 k( 166) = ( 0.3750000 -0.6318188 0.4455020), wk = 0.0039062 k( 167) = ( 0.3750000 -0.6318188 -1.4879140), wk = 0.0039062 k( 168) = ( 0.3750000 -0.6318188 -1.2117118), wk = 0.0039062 k( 169) = ( 0.3750000 -0.6318188 -0.9355095), wk = 0.0039062 k( 170) = ( 0.3750000 -0.6318188 -0.6593072), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3869106 -0.5108065), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3869106 -0.2346042), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3869106 0.0415981), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3869106 0.3178003), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3869106 -1.6156157), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3869106 -1.3394134), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3869106 -1.0632111), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3869106 -0.7870088), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1420025 -0.6385081), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1420025 -0.3623059), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1420025 -0.0861036), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1420025 0.1900987), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1420025 -1.7433173), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1420025 -1.4671150), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1420025 -1.1909127), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1420025 -0.9147104), wk = 0.0039062 k( 187) = ( 0.3750000 0.1029056 -0.7662098), wk = 0.0039062 k( 188) = ( 0.3750000 0.1029056 -0.4900075), wk = 0.0039062 k( 189) = ( 0.3750000 0.1029056 -0.2138052), wk = 0.0039062 k( 190) = ( 0.3750000 0.1029056 0.0623971), wk = 0.0039062 k( 191) = ( 0.3750000 0.1029056 -1.8710189), wk = 0.0039062 k( 192) = ( 0.3750000 0.1029056 -1.5948166), wk = 0.0039062 k( 193) = ( 0.3750000 0.1029056 -1.3186144), wk = 0.0039062 k( 194) = ( 0.3750000 0.1029056 -1.0424121), wk = 0.0039062 k( 195) = ( 0.3750000 -1.6114514 0.1277016), wk = 0.0039062 k( 196) = ( 0.3750000 -1.6114514 0.4039039), wk = 0.0039062 k( 197) = ( 0.3750000 -1.6114514 0.6801062), wk = 0.0039062 k( 198) = ( 0.3750000 -1.6114514 0.9563085), wk = 0.0039062 k( 199) = ( 0.3750000 -1.6114514 -0.9771075), wk = 0.0039062 k( 200) = ( 0.3750000 -1.6114514 -0.7009052), wk = 0.0039062 k( 201) = ( 0.3750000 -1.6114514 -0.4247029), wk = 0.0039062 k( 202) = ( 0.3750000 -1.6114514 -0.1485007), wk = 0.0039062 k( 203) = ( 0.3750000 -1.3665432 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.3665432 0.2762023), wk = 0.0039062 k( 205) = ( 0.3750000 -1.3665432 0.5524046), wk = 0.0039062 k( 206) = ( 0.3750000 -1.3665432 0.8286069), wk = 0.0039062 k( 207) = ( 0.3750000 -1.3665432 -1.1048092), wk = 0.0039062 k( 208) = ( 0.3750000 -1.3665432 -0.8286069), wk = 0.0039062 k( 209) = ( 0.3750000 -1.3665432 -0.5524046), wk = 0.0039062 k( 210) = ( 0.3750000 -1.3665432 -0.2762023), wk = 0.0039062 k( 211) = ( 0.3750000 -1.1216351 -0.1277016), wk = 0.0039062 k( 212) = ( 0.3750000 -1.1216351 0.1485007), wk = 0.0039062 k( 213) = ( 0.3750000 -1.1216351 0.4247029), wk = 0.0039062 k( 214) = ( 0.3750000 -1.1216351 0.7009052), wk = 0.0039062 k( 215) = ( 0.3750000 -1.1216351 -1.2325108), wk = 0.0039062 k( 216) = ( 0.3750000 -1.1216351 -0.9563085), wk = 0.0039062 k( 217) = ( 0.3750000 -1.1216351 -0.6801062), wk = 0.0039062 k( 218) = ( 0.3750000 -1.1216351 -0.4039039), wk = 0.0039062 k( 219) = ( 0.3750000 -0.8767269 -0.2554033), wk = 0.0039062 k( 220) = ( 0.3750000 -0.8767269 0.0207990), wk = 0.0039062 k( 221) = ( 0.3750000 -0.8767269 0.2970013), wk = 0.0039062 k( 222) = ( 0.3750000 -0.8767269 0.5732036), wk = 0.0039062 k( 223) = ( 0.3750000 -0.8767269 -1.3602124), wk = 0.0039062 k( 224) = ( 0.3750000 -0.8767269 -1.0840101), wk = 0.0039062 k( 225) = ( 0.3750000 -0.8767269 -0.8078078), wk = 0.0039062 k( 226) = ( 0.3750000 -0.8767269 -0.5316055), wk = 0.0039062 k( 227) = ( -0.5000000 0.8424251 0.5108065), wk = 0.0019531 k( 228) = ( -0.5000000 0.8424251 0.7870088), wk = 0.0039062 k( 229) = ( -0.5000000 0.8424251 1.0632111), wk = 0.0039062 k( 230) = ( -0.5000000 0.8424251 1.3394134), wk = 0.0039062 k( 231) = ( -0.5000000 0.8424251 -0.5940026), wk = 0.0019531 k( 232) = ( -0.5000000 1.0873332 0.3831049), wk = 0.0039062 k( 233) = ( -0.5000000 1.0873332 0.6593072), wk = 0.0039062 k( 234) = ( -0.5000000 1.0873332 0.9355095), wk = 0.0039062 k( 235) = ( -0.5000000 1.0873332 1.2117118), wk = 0.0039062 k( 236) = ( -0.5000000 1.0873332 -0.7217043), wk = 0.0039062 k( 237) = ( -0.5000000 1.0873332 -0.4455020), wk = 0.0039062 k( 238) = ( -0.5000000 1.0873332 -0.1692997), wk = 0.0039062 k( 239) = ( -0.5000000 1.0873332 0.1069026), wk = 0.0039062 k( 240) = ( -0.5000000 1.3322413 0.2554033), wk = 0.0039062 k( 241) = ( -0.5000000 1.3322413 0.5316055), wk = 0.0039062 k( 242) = ( -0.5000000 1.3322413 0.8078078), wk = 0.0039062 k( 243) = ( -0.5000000 1.3322413 1.0840101), wk = 0.0039062 k( 244) = ( -0.5000000 1.3322413 -0.8494059), wk = 0.0039062 k( 245) = ( -0.5000000 1.3322413 -0.5732036), wk = 0.0039062 k( 246) = ( -0.5000000 1.3322413 -0.2970013), wk = 0.0039062 k( 247) = ( -0.5000000 1.3322413 -0.0207990), wk = 0.0039062 k( 248) = ( -0.5000000 1.5771495 0.1277016), wk = 0.0039062 k( 249) = ( -0.5000000 1.5771495 0.4039039), wk = 0.0039062 k( 250) = ( -0.5000000 1.5771495 0.6801062), wk = 0.0039062 k( 251) = ( -0.5000000 1.5771495 0.9563085), wk = 0.0039062 k( 252) = ( -0.5000000 1.5771495 -0.9771075), wk = 0.0039062 k( 253) = ( -0.5000000 1.5771495 -0.7009052), wk = 0.0039062 k( 254) = ( -0.5000000 1.5771495 -0.4247029), wk = 0.0039062 k( 255) = ( -0.5000000 1.5771495 -0.1485007), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1372075 1.0216130), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1372075 1.2978153), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1372075 1.5740176), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1372075 1.8502199), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1372075 -0.0831961), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk 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-0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 73065 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 526, 32) NL pseudopotentials 0.42 Mb ( 263, 104) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2029) G-vector shells 0.01 Mb ( 1647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 526, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 104, 2, 32) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.98155, renormalised to 24.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 37.7 secs per-process dynamical memory: 112.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 106.4 secs total energy = -114.14627175 Ry Harris-Foulkes estimate = -115.29100425 Ry estimated scf accuracy < 1.45008330 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-03, avg # of iterations = 4.4 total cpu time spent up to now is 182.0 secs total energy = -113.63270649 Ry Harris-Foulkes estimate = -115.90647855 Ry estimated scf accuracy < 6.35419391 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-03, avg # of iterations = 3.1 total cpu time spent up to now is 252.5 secs total energy = -114.92609531 Ry Harris-Foulkes estimate = -114.95024832 Ry estimated scf accuracy < 0.16128998 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 1.9 total cpu time spent up to now is 308.1 secs total energy = -114.87740813 Ry Harris-Foulkes estimate = -114.92869766 Ry estimated scf accuracy < 0.10987425 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 4.2 total cpu time spent up to now is 377.4 secs total energy = -114.88945436 Ry Harris-Foulkes estimate = -114.89021970 Ry estimated scf accuracy < 0.00309982 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 5.1 total cpu time spent up to now is 451.4 secs total energy = -114.88945196 Ry Harris-Foulkes estimate = -114.88978594 Ry estimated scf accuracy < 0.00093734 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-06, avg # of iterations = 3.2 total cpu time spent up to now is 516.6 secs total energy = -114.88949849 Ry Harris-Foulkes estimate = -114.88954383 Ry estimated scf accuracy < 0.00007713 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 3.1 total cpu time spent up to now is 585.0 secs total energy = -114.88952023 Ry Harris-Foulkes estimate = -114.88952936 Ry estimated scf accuracy < 0.00002028 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 643.4 secs total energy = -114.88952328 Ry Harris-Foulkes estimate = -114.88952341 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-10, avg # of iterations = 2.6 total cpu time spent up to now is 710.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9137 PWs) bands (ev): -41.7953 -41.7953 -41.7917 -41.7917 -40.6954 -40.6954 -40.4313 -40.4313 -13.2338 -13.2338 -7.6234 -7.6234 -1.9204 -1.9204 -0.3940 -0.3940 -0.3085 -0.3085 2.3187 2.3187 3.7970 3.7970 3.8070 3.8070 5.6810 5.6810 7.9354 7.9354 9.4184 9.4184 10.3376 10.3380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2762 ( 9114 PWs) bands (ev): -41.7948 -41.7948 -41.7916 -41.7916 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6079 -7.6079 -1.8553 -1.8553 -0.7595 -0.7595 -0.4338 -0.4338 2.3872 2.3872 3.3848 3.3848 3.6313 3.6313 6.1726 6.1726 8.3796 8.3796 8.9338 8.9338 10.2760 10.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5524 ( 9112 PWs) bands (ev): -41.7938 -41.7938 -41.7912 -41.7912 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5701 -7.5701 -1.7232 -1.7232 -1.5485 -1.5485 -0.6366 -0.6366 2.5334 2.5334 2.7134 2.7134 3.2671 3.2671 6.9869 6.9869 8.1352 8.1352 9.1406 9.1406 10.0478 10.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8286 ( 9123 PWs) bands (ev): -41.7927 -41.7927 -41.7910 -41.7910 -40.6273 -40.6273 -40.4977 -40.4977 -12.9247 -12.9247 -7.5315 -7.5315 -2.3029 -2.3029 -1.4894 -1.4894 -0.8210 -0.8210 2.0626 2.0626 2.8814 2.8814 2.9529 2.9529 7.3874 7.3874 7.5868 7.5868 9.0326 9.0326 9.6223 9.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.1048 ( 9132 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8671 -12.8671 -7.5152 -7.5152 -2.5693 -2.5693 -1.4100 -1.4100 -0.8931 -0.8931 1.8521 1.8521 2.8335 2.8335 3.0199 3.0199 7.3350 7.3350 7.3964 7.3964 8.8473 8.8473 9.7884 9.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2449-0.1277 ( 9114 PWs) bands (ev): -41.7948 -41.7948 -41.7916 -41.7916 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6079 -7.6079 -1.8553 -1.8553 -0.7595 -0.7595 -0.4338 -0.4338 2.3872 2.3872 3.3848 3.3848 3.6313 3.6313 6.1726 6.1726 8.3796 8.3796 8.9338 8.9338 10.2761 10.2762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 0.1485 ( 9099 PWs) bands (ev): -41.7948 -41.7948 -41.7916 -41.7916 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6085 -7.6085 -1.8477 -1.8477 -0.7590 -0.7590 -0.4351 -0.4351 2.3505 2.3505 3.4017 3.4017 3.6385 3.6385 6.2034 6.2034 8.2968 8.2968 8.9626 8.9626 10.2720 10.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2449 0.4247 ( 9088 PWs) bands (ev): -41.7940 -41.7940 -41.7914 -41.7914 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5820 -7.5820 -1.7320 -1.7320 -1.3147 -1.3147 -0.6352 -0.6352 2.4532 2.4532 2.9201 2.9201 3.3586 3.3586 6.8413 6.8413 8.2749 8.2749 9.1219 9.1219 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 0.7009 ( 9119 PWs) bands (ev): -41.7930 -41.7930 -41.7911 -41.7911 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5434 -7.5434 -1.9963 -1.9963 -1.5505 -1.5505 -0.9279 -0.9279 2.3479 2.3479 2.6722 2.6722 3.0360 3.0360 7.3619 7.3619 7.9195 7.9195 9.3400 9.3400 9.8220 9.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449-1.2325 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5154 -7.5154 -2.4265 -2.4265 -1.4222 -1.4222 -1.1240 -1.1240 1.9796 1.9796 2.7162 2.7162 3.0235 3.0235 7.3154 7.3154 7.8042 7.8042 8.9261 8.9261 9.6492 9.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449-0.9563 ( 9132 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5150 -7.5150 -2.4257 -2.4257 -1.4255 -1.4255 -1.1251 -1.1251 1.9621 1.9621 2.7099 2.7099 3.0553 3.0553 7.3025 7.3025 7.9682 7.9682 8.8884 8.8884 9.4565 9.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449-0.6801 ( 9105 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5424 -7.5424 -1.9941 -1.9941 -1.5637 -1.5637 -0.9290 -0.9290 2.3037 2.3037 2.7152 2.7152 3.0659 3.0659 7.5776 7.5776 7.7281 7.7281 9.4797 9.4797 9.6593 9.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449-0.4039 ( 9103 PWs) bands (ev): -41.7941 -41.7941 -41.7913 -41.7913 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5808 -7.5808 -1.7477 -1.7477 -1.3141 -1.3141 -0.6351 -0.6351 2.5273 2.5273 2.8767 2.8767 3.3620 3.3620 6.8091 6.8091 8.3392 8.3392 9.0810 9.0810 10.0665 10.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898-0.2554 ( 9112 PWs) bands (ev): -41.7938 -41.7938 -41.7912 -41.7912 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5701 -7.5701 -1.7232 -1.7232 -1.5485 -1.5485 -0.6366 -0.6366 2.5334 2.5334 2.7134 2.7134 3.2671 3.2671 6.9869 6.9869 8.1352 8.1352 9.1406 9.1406 10.0478 10.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898 0.0208 ( 9088 PWs) bands (ev): -41.7940 -41.7940 -41.7914 -41.7914 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5820 -7.5820 -1.7320 -1.7320 -1.3147 -1.3147 -0.6352 -0.6352 2.4532 2.4532 2.9201 2.9201 3.3586 3.3586 6.8413 6.8413 8.2749 8.2749 9.1219 9.1219 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898 0.2970 ( 9095 PWs) bands (ev): -41.7937 -41.7937 -41.7913 -41.7913 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5711 -7.5711 -1.7056 -1.7056 -1.5556 -1.5556 -0.6415 -0.6415 2.3741 2.3741 2.9001 2.9001 3.2941 3.2941 6.9826 6.9826 7.7334 7.7334 9.1883 9.1883 10.0983 10.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898 0.5732 ( 9114 PWs) bands (ev): -41.7929 -41.7929 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5436 -7.5436 -1.9956 -1.9956 -1.5575 -1.5575 -0.9320 -0.9320 2.3397 2.3397 2.7701 2.7701 3.0514 3.0514 6.9574 6.9574 7.9016 7.9016 9.4503 9.4503 9.9135 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898-1.3602 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5155 -7.5155 -2.2128 -2.2128 -1.5098 -1.5098 -1.3563 -1.3563 2.2141 2.2141 2.5487 2.5487 3.0566 3.0566 7.0213 7.0213 7.9663 7.9663 9.1719 9.1719 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898-1.0840 ( 9127 PWs) bands (ev): -41.7916 -41.7916 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2435 -2.2435 -1.6957 -1.6957 -1.3765 -1.3765 2.0889 2.0889 2.4269 2.4269 3.1573 3.1573 7.3825 7.3825 7.7037 7.7037 8.9505 8.9505 10.1562 10.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898-0.8078 ( 9115 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5148 -7.5148 -2.2103 -2.2103 -1.5006 -1.5006 -1.3632 -1.3632 2.1213 2.1213 2.5243 2.5243 3.1050 3.1050 7.4159 7.4159 8.4354 8.4354 8.6181 8.6181 10.0089 10.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4898-0.5316 ( 9105 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5424 -7.5424 -1.9941 -1.9941 -1.5637 -1.5637 -0.9290 -0.9290 2.3037 2.3037 2.7152 2.7152 3.0659 3.0659 7.5776 7.5776 7.7281 7.7281 9.4797 9.4797 9.6593 9.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347-0.3831 ( 9123 PWs) bands (ev): -41.7927 -41.7927 -41.7910 -41.7910 -40.6273 -40.6273 -40.4977 -40.4977 -12.9247 -12.9247 -7.5315 -7.5315 -2.3029 -2.3029 -1.4894 -1.4894 -0.8210 -0.8210 2.0626 2.0626 2.8814 2.8814 2.9529 2.9529 7.3874 7.3874 7.5868 7.5868 9.0326 9.0326 9.6223 9.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347-0.1069 ( 9119 PWs) bands (ev): -41.7930 -41.7930 -41.7911 -41.7911 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5434 -7.5434 -1.9963 -1.9963 -1.5505 -1.5505 -0.9279 -0.9279 2.3479 2.3479 2.6722 2.6722 3.0360 3.0360 7.3619 7.3619 7.9195 7.9195 9.3400 9.3400 9.8220 9.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347 0.1693 ( 9114 PWs) bands (ev): -41.7929 -41.7929 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5436 -7.5436 -1.9956 -1.9956 -1.5575 -1.5575 -0.9320 -0.9320 2.3397 2.3397 2.7701 2.7701 3.0514 3.0514 6.9574 6.9574 7.9016 7.9016 9.4502 9.4503 9.9135 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347 0.4455 ( 9117 PWs) bands (ev): -41.7924 -41.7924 -41.7912 -41.7912 -40.6273 -40.6273 -40.4976 -40.4976 -12.9248 -12.9248 -7.5317 -7.5317 -2.3072 -2.3072 -1.5079 -1.5079 -0.8299 -0.8299 2.2101 2.2101 2.9570 2.9570 3.0017 3.0017 6.2099 6.2099 8.1384 8.1384 8.8258 8.8258 10.0522 10.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347-1.4879 ( 9109 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8677 -12.8677 -7.5150 -7.5150 -2.4322 -2.4322 -1.4521 -1.4521 -1.1315 -1.1315 2.1791 2.1791 2.7497 2.7497 3.1009 3.1009 6.0764 6.0764 8.4680 8.4680 9.0995 9.0995 9.2072 9.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347-1.2117 ( 9131 PWs) bands (ev): -41.7913 -41.7913 -41.7913 -41.7913 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2470 -2.2470 -1.6977 -1.6977 -1.3894 -1.3894 2.2292 2.2292 2.3975 2.3975 3.1815 3.1815 6.6183 6.6183 8.0576 8.0576 8.9238 8.9238 10.1208 10.1208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347-0.9355 ( 9127 PWs) bands (ev): -41.7916 -41.7916 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2435 -2.2435 -1.6957 -1.6957 -1.3765 -1.3765 2.0889 2.0889 2.4269 2.4269 3.1573 3.1573 7.3825 7.3825 7.7037 7.7037 8.9505 8.9505 10.1562 10.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7347-0.6593 ( 9132 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5150 -7.5150 -2.4257 -2.4257 -1.4255 -1.4255 -1.1251 -1.1251 1.9621 1.9621 2.7099 2.7099 3.0553 3.0553 7.3025 7.3025 7.9682 7.9682 8.8884 8.8884 9.4565 9.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9796 0.5108 ( 9132 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8671 -12.8671 -7.5152 -7.5152 -2.5693 -2.5693 -1.4100 -1.4100 -0.8931 -0.8931 1.8521 1.8521 2.8335 2.8335 3.0199 3.0199 7.3350 7.3350 7.3964 7.3964 8.8473 8.8473 9.7884 9.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9796 0.7870 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5154 -7.5154 -2.4265 -2.4265 -1.4222 -1.4222 -1.1240 -1.1240 1.9796 1.9796 2.7162 2.7162 3.0235 3.0235 7.3154 7.3154 7.8042 7.8042 8.9261 8.9261 9.6492 9.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9796 1.0632 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5155 -7.5155 -2.2128 -2.2128 -1.5098 -1.5098 -1.3563 -1.3563 2.2141 2.2141 2.5487 2.5487 3.0566 3.0566 7.0213 7.0213 7.9663 7.9663 9.1719 9.1719 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9796 1.3394 ( 9109 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8677 -12.8677 -7.5150 -7.5150 -2.4322 -2.4322 -1.4521 -1.4521 -1.1315 -1.1315 2.1791 2.1791 2.7497 2.7497 3.1009 3.1009 6.0764 6.0764 8.4680 8.4680 9.0995 9.0995 9.2072 9.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9796-0.5940 ( 9128 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5146 -7.5146 -2.5776 -2.5776 -1.4543 -1.4543 -0.9040 -0.9040 2.1382 2.1382 2.8912 2.8912 3.1324 3.1324 5.6286 5.6286 8.4151 8.4151 8.6657 8.6657 9.9822 9.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106-0.1277 ( 9114 PWs) bands (ev): -41.7948 -41.7948 -41.7916 -41.7916 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6079 -7.6079 -1.8553 -1.8553 -0.7595 -0.7595 -0.4338 -0.4338 2.3872 2.3872 3.3848 3.3848 3.6313 3.6313 6.1726 6.1726 8.3796 8.3796 8.9338 8.9338 10.2760 10.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106 0.1485 ( 9099 PWs) bands (ev): -41.7948 -41.7948 -41.7916 -41.7916 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6085 -7.6085 -1.8477 -1.8477 -0.7590 -0.7590 -0.4351 -0.4351 2.3505 2.3505 3.4017 3.4017 3.6385 3.6385 6.2034 6.2034 8.2968 8.2968 8.9626 8.9626 10.2719 10.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106 0.4247 ( 9088 PWs) bands (ev): -41.7940 -41.7940 -41.7914 -41.7914 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5820 -7.5820 -1.7320 -1.7320 -1.3147 -1.3147 -0.6352 -0.6352 2.4532 2.4532 2.9201 2.9201 3.3586 3.3586 6.8413 6.8413 8.2749 8.2749 9.1219 9.1219 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106 0.7009 ( 9119 PWs) bands (ev): -41.7930 -41.7930 -41.7911 -41.7911 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5434 -7.5434 -1.9963 -1.9963 -1.5505 -1.5505 -0.9279 -0.9279 2.3479 2.3479 2.6722 2.6722 3.0360 3.0360 7.3619 7.3619 7.9195 7.9195 9.3400 9.3400 9.8220 9.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106-1.2325 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5154 -7.5154 -2.4265 -2.4265 -1.4222 -1.4222 -1.1240 -1.1240 1.9796 1.9796 2.7162 2.7162 3.0235 3.0235 7.3154 7.3154 7.8042 7.8042 8.9261 8.9261 9.6492 9.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106-0.9563 ( 9132 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5150 -7.5150 -2.4257 -2.4257 -1.4255 -1.4255 -1.1251 -1.1251 1.9621 1.9621 2.7099 2.7099 3.0553 3.0553 7.3025 7.3025 7.9682 7.9682 8.8884 8.8884 9.4565 9.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106-0.6801 ( 9105 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5424 -7.5424 -1.9941 -1.9941 -1.5637 -1.5637 -0.9290 -0.9290 2.3037 2.3037 2.7152 2.7152 3.0659 3.0659 7.5776 7.5776 7.7281 7.7281 9.4797 9.4797 9.6593 9.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2106-0.4039 ( 9103 PWs) bands (ev): -41.7941 -41.7941 -41.7913 -41.7913 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5808 -7.5808 -1.7477 -1.7477 -1.3141 -1.3141 -0.6351 -0.6351 2.5273 2.5273 2.8767 2.8767 3.3620 3.3620 6.8091 6.8091 8.3392 8.3392 9.0810 9.0810 10.0665 10.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343-0.2554 ( 9099 PWs) bands (ev): -41.7948 -41.7948 -41.7916 -41.7916 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6085 -7.6085 -1.8477 -1.8477 -0.7590 -0.7590 -0.4351 -0.4351 2.3505 2.3505 3.4017 3.4017 3.6385 3.6385 6.2034 6.2034 8.2968 8.2968 8.9626 8.9626 10.2718 10.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343 0.0208 ( 9112 PWs) bands (ev): -41.7952 -41.7952 -41.7918 -41.7918 -40.6954 -40.6954 -40.4313 -40.4313 -13.2338 -13.2338 -7.6252 -7.6252 -1.8947 -1.8947 -0.3938 -0.3938 -0.3083 -0.3083 2.2242 2.2242 3.7941 3.7941 3.8041 3.8041 5.8028 5.8028 7.9218 7.9218 9.3626 9.3626 10.3722 10.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343 0.2970 ( 9123 PWs) bands (ev): -41.7947 -41.7947 -41.7917 -41.7917 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6104 -7.6104 -1.8195 -1.8195 -0.7606 -0.7606 -0.4327 -0.4327 2.2576 2.2576 3.4090 3.4090 3.6226 3.6226 6.3098 6.3098 8.3318 8.3318 8.9619 8.9619 10.2919 10.2919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343 0.5732 ( 9110 PWs) bands (ev): -41.7936 -41.7936 -41.7914 -41.7914 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5722 -7.5722 -1.7069 -1.7069 -1.5375 -1.5375 -0.6356 -0.6356 2.4808 2.4808 2.7010 2.7010 3.2602 3.2602 6.9285 6.9285 8.3419 8.3419 9.0338 9.0338 10.2300 10.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343-1.3602 ( 9126 PWs) bands (ev): -41.7926 -41.7926 -41.7911 -41.7911 -40.6273 -40.6273 -40.4977 -40.4977 -12.9247 -12.9247 -7.5325 -7.5325 -2.3055 -2.3055 -1.4790 -1.4790 -0.8211 -0.8211 2.1245 2.1245 2.8223 2.8223 2.9530 2.9530 6.9071 6.9071 7.9812 7.9812 8.9279 8.9279 10.1560 10.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343-1.0840 ( 9126 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8671 -12.8671 -7.5151 -7.5151 -2.5705 -2.5705 -1.4167 -1.4167 -0.8947 -0.8947 1.8905 1.8905 2.8418 2.8418 3.0353 3.0353 6.7266 6.7266 7.9757 7.9757 8.8504 8.8504 9.5306 9.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343-0.8078 ( 9115 PWs) bands (ev): -41.7927 -41.7927 -41.7909 -41.7909 -40.6273 -40.6273 -40.4976 -40.4976 -12.9247 -12.9247 -7.5308 -7.5308 -2.3023 -2.3023 -1.5021 -1.5021 -0.8235 -0.8235 2.0623 2.0623 2.9429 2.9429 2.9675 2.9675 7.0139 7.0139 7.9045 7.9045 9.0709 9.0709 9.3449 9.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0343-0.5316 ( 9079 PWs) bands (ev): -41.7938 -41.7938 -41.7912 -41.7912 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5696 -7.5696 -1.7235 -1.7235 -1.5549 -1.5549 -0.6391 -0.6391 2.4596 2.4596 2.8265 2.8265 3.2811 3.2811 7.0010 7.0010 7.9015 7.9015 9.1829 9.1829 10.0338 10.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792-0.3831 ( 9088 PWs) bands (ev): -41.7940 -41.7940 -41.7914 -41.7914 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5820 -7.5820 -1.7320 -1.7320 -1.3147 -1.3147 -0.6352 -0.6352 2.4532 2.4532 2.9201 2.9201 3.3586 3.3586 6.8413 6.8413 8.2749 8.2749 9.1219 9.1219 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792-0.1069 ( 9123 PWs) bands (ev): -41.7947 -41.7947 -41.7917 -41.7917 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6104 -7.6104 -1.8195 -1.8195 -0.7606 -0.7606 -0.4327 -0.4327 2.2576 2.2576 3.4090 3.4090 3.6226 3.6226 6.3098 6.3098 8.3318 8.3318 8.9619 8.9619 10.2920 10.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792 0.1693 ( 9111 PWs) bands (ev): -41.7946 -41.7946 -41.7918 -41.7918 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6117 -7.6117 -1.8006 -1.8006 -0.7595 -0.7595 -0.4358 -0.4358 2.1801 2.1801 3.4382 3.4382 3.6400 3.6400 6.3975 6.3975 8.1287 8.1287 9.0218 9.0218 10.2767 10.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792 0.4455 ( 9109 PWs) bands (ev): -41.7939 -41.7939 -41.7916 -41.7916 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5848 -7.5848 -1.6930 -1.6930 -1.3164 -1.3164 -0.6354 -0.6354 2.3096 2.3096 2.9889 2.9889 3.3522 3.3522 6.9225 6.9225 8.1253 8.1253 9.2115 9.2115 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792-1.4879 ( 9129 PWs) bands (ev): -41.7928 -41.7928 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5449 -7.5449 -1.9991 -1.9991 -1.5347 -1.5347 -0.9279 -0.9279 2.4265 2.4265 2.6251 2.6251 3.0085 3.0085 7.0351 7.0351 8.0259 8.0259 9.2486 9.2486 10.1772 10.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792-1.2117 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4289 -2.4289 -1.4278 -1.4278 -1.1249 -1.1249 2.0539 2.0539 2.7312 2.7312 3.0144 3.0144 6.7366 6.7366 8.1066 8.1066 8.9173 8.9173 9.8892 9.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792-0.9355 ( 9124 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5148 -7.5148 -2.4271 -2.4271 -1.4358 -1.4358 -1.1277 -1.1277 2.0086 2.0086 2.7173 2.7173 3.0921 3.0921 6.7852 6.7852 8.4865 8.4865 8.8050 8.8050 9.3699 9.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2792-0.6593 ( 9097 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5425 -7.5425 -1.9938 -1.9938 -1.5666 -1.5666 -0.9307 -0.9307 2.3021 2.3021 2.7522 2.7522 3.0740 3.0740 7.2767 7.2767 7.8506 7.8506 9.4932 9.4932 9.7657 9.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241-0.5108 ( 9119 PWs) bands (ev): -41.7930 -41.7930 -41.7911 -41.7911 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5434 -7.5434 -1.9963 -1.9963 -1.5505 -1.5505 -0.9279 -0.9279 2.3479 2.3479 2.6722 2.6722 3.0360 3.0360 7.3619 7.3619 7.9195 7.9195 9.3400 9.3400 9.8220 9.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241-0.2346 ( 9110 PWs) bands (ev): -41.7936 -41.7936 -41.7914 -41.7914 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5722 -7.5722 -1.7069 -1.7069 -1.5375 -1.5375 -0.6356 -0.6356 2.4808 2.4808 2.7010 2.7010 3.2602 3.2602 6.9285 6.9285 8.3419 8.3419 9.0338 9.0338 10.2300 10.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241 0.0416 ( 9109 PWs) bands (ev): -41.7939 -41.7939 -41.7916 -41.7916 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5848 -7.5848 -1.6930 -1.6930 -1.3164 -1.3164 -0.6354 -0.6354 2.3096 2.3096 2.9889 2.9889 3.3522 3.3522 6.9225 6.9225 8.1253 8.1253 9.2115 9.2115 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241 0.3178 ( 9100 PWs) bands (ev): -41.7935 -41.7935 -41.7915 -41.7915 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5737 -7.5737 -1.6815 -1.6815 -1.5478 -1.5478 -0.6425 -0.6425 2.2990 2.2990 2.9187 2.9187 3.2983 3.2983 6.9219 6.9219 7.7335 7.7335 9.1621 9.1621 10.1806 10.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241-1.6156 ( 9121 PWs) bands (ev): -41.7927 -41.7927 -41.7913 -41.7913 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5451 -7.5451 -1.9984 -1.9984 -1.5418 -1.5418 -0.9320 -0.9320 2.4030 2.4030 2.7431 2.7431 3.0192 3.0192 6.7397 6.7397 7.9114 7.9114 9.3822 9.3822 10.0936 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241-1.3394 ( 9123 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5160 -7.5160 -2.2145 -2.2145 -1.5162 -1.5162 -1.3512 -1.3512 2.2868 2.2868 2.5625 2.5625 3.0225 3.0225 6.8123 6.8123 7.7041 7.7041 9.6333 9.6333 9.9747 9.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241-1.0632 ( 9133 PWs) bands (ev): -41.7916 -41.7916 -41.7911 -41.7911 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2450 -2.2450 -1.6967 -1.6967 -1.3817 -1.3817 2.1414 2.1414 2.4180 2.4180 3.1693 3.1693 7.0061 7.0061 7.7880 7.7880 9.2007 9.2007 10.1343 10.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5241-0.7870 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5150 -7.5150 -2.2110 -2.2110 -1.5033 -1.5033 -1.3612 -1.3612 2.1475 2.1475 2.5318 2.5318 3.0908 3.0908 7.2790 7.2790 8.2848 8.2848 8.7806 8.7806 10.0046 10.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902 0.3831 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5154 -7.5154 -2.4265 -2.4265 -1.4222 -1.4222 -1.1240 -1.1240 1.9796 1.9796 2.7162 2.7162 3.0235 3.0235 7.3154 7.3154 7.8042 7.8042 8.9261 8.9261 9.6492 9.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902 0.6593 ( 9126 PWs) bands (ev): -41.7926 -41.7926 -41.7911 -41.7911 -40.6273 -40.6273 -40.4977 -40.4977 -12.9247 -12.9247 -7.5325 -7.5325 -2.3055 -2.3055 -1.4790 -1.4790 -0.8211 -0.8211 2.1245 2.1245 2.8223 2.8223 2.9530 2.9530 6.9071 6.9071 7.9812 7.9812 8.9279 8.9279 10.1560 10.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902 0.9355 ( 9129 PWs) bands (ev): -41.7928 -41.7928 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5449 -7.5449 -1.9991 -1.9991 -1.5347 -1.5347 -0.9279 -0.9279 2.4265 2.4265 2.6251 2.6251 3.0085 3.0085 7.0351 7.0351 8.0259 8.0259 9.2486 9.2486 10.1772 10.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902 1.2117 ( 9121 PWs) bands (ev): -41.7927 -41.7927 -41.7913 -41.7913 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5451 -7.5451 -1.9984 -1.9984 -1.5418 -1.5418 -0.9320 -0.9320 2.4030 2.4030 2.7431 2.7431 3.0192 3.0192 6.7397 6.7397 7.9114 7.9114 9.3822 9.3822 10.0936 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902-0.7217 ( 9118 PWs) bands (ev): -41.7923 -41.7923 -41.7913 -41.7913 -40.6273 -40.6273 -40.4976 -40.4976 -12.9248 -12.9248 -7.5327 -7.5327 -2.3098 -2.3098 -1.4976 -1.4976 -0.8300 -0.8300 2.2884 2.2884 2.8834 2.8834 3.0015 3.0015 6.0613 6.0613 8.2333 8.2333 8.7385 8.7386 10.3387 10.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902-0.4455 ( 9114 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8677 -12.8677 -7.5154 -7.5154 -2.4329 -2.4329 -1.4488 -1.4488 -1.1303 -1.1303 2.2019 2.2019 2.7540 2.7540 3.0671 3.0671 6.0541 6.0541 8.3404 8.3404 9.0095 9.0095 9.5058 9.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902-0.1693 ( 9124 PWs) bands (ev): -41.7915 -41.7915 -41.7912 -41.7912 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2464 -2.2464 -1.6974 -1.6974 -1.3871 -1.3871 2.2009 2.2009 2.4055 2.4055 3.1785 3.1785 6.7220 6.7220 7.9457 7.9457 9.0798 9.0798 10.1247 10.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1902 0.1069 ( 9128 PWs) bands (ev): -41.7917 -41.7917 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2429 -2.2429 -1.6952 -1.6952 -1.3744 -1.3744 2.0685 2.0685 2.4303 2.4303 3.1514 3.1514 7.6085 7.6085 7.6822 7.6822 8.7292 8.7292 10.1807 10.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453 0.2554 ( 9132 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5150 -7.5150 -2.4257 -2.4257 -1.4255 -1.4255 -1.1251 -1.1251 1.9621 1.9621 2.7099 2.7099 3.0553 3.0553 7.3025 7.3025 7.9682 7.9682 8.8884 8.8884 9.4565 9.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453 0.5316 ( 9126 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8671 -12.8671 -7.5151 -7.5151 -2.5705 -2.5705 -1.4167 -1.4167 -0.8947 -0.8947 1.8905 1.8905 2.8418 2.8418 3.0353 3.0353 6.7266 6.7266 7.9757 7.9757 8.8504 8.8504 9.5306 9.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453 0.8078 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4289 -2.4289 -1.4278 -1.4278 -1.1249 -1.1249 2.0539 2.0539 2.7312 2.7312 3.0144 3.0144 6.7366 6.7366 8.1066 8.1066 8.9173 8.9173 9.8892 9.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453 1.0840 ( 9123 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5160 -7.5160 -2.2145 -2.2145 -1.5162 -1.5162 -1.3512 -1.3512 2.2868 2.2868 2.5625 2.5625 3.0225 3.0225 6.8123 6.8123 7.7041 7.7041 9.6333 9.6333 9.9747 9.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453-0.8494 ( 9114 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8677 -12.8677 -7.5154 -7.5154 -2.4329 -2.4329 -1.4488 -1.4488 -1.1303 -1.1303 2.2019 2.2019 2.7540 2.7540 3.0671 3.0671 6.0541 6.0541 8.3404 8.3404 9.0095 9.0095 9.5058 9.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453-0.5732 ( 9124 PWs) bands (ev): -41.7918 -41.7918 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5147 -7.5147 -2.5764 -2.5764 -1.4480 -1.4480 -0.9024 -0.9024 2.0923 2.0923 2.8827 2.8827 3.1145 3.1145 5.7732 5.7732 8.4502 8.4502 8.6751 8.6751 9.7940 9.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453-0.2970 ( 9112 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8676 -12.8676 -7.5148 -7.5148 -2.4297 -2.4297 -1.4468 -1.4468 -1.1304 -1.1304 2.0968 2.0968 2.7343 2.7343 3.1116 3.1116 6.3428 6.3428 8.5830 8.5830 8.9548 8.9548 9.2471 9.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9453-0.0208 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5150 -7.5150 -2.2110 -2.2110 -1.5033 -1.5033 -1.3612 -1.3612 2.1475 2.1475 2.5318 2.5318 3.0908 3.0908 7.2790 7.2790 8.2848 8.2848 8.7806 8.7806 10.0046 10.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004 0.1277 ( 9105 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5424 -7.5424 -1.9941 -1.9941 -1.5637 -1.5637 -0.9290 -0.9290 2.3037 2.3037 2.7152 2.7152 3.0659 3.0659 7.5776 7.5776 7.7281 7.7281 9.4797 9.4797 9.6593 9.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004 0.4039 ( 9115 PWs) bands (ev): -41.7927 -41.7927 -41.7909 -41.7909 -40.6273 -40.6273 -40.4976 -40.4976 -12.9247 -12.9247 -7.5308 -7.5308 -2.3023 -2.3023 -1.5021 -1.5021 -0.8235 -0.8235 2.0623 2.0623 2.9429 2.9429 2.9675 2.9675 7.0139 7.0139 7.9045 7.9045 9.0709 9.0709 9.3449 9.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004 0.6801 ( 9124 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5148 -7.5148 -2.4271 -2.4271 -1.4358 -1.4358 -1.1277 -1.1277 2.0086 2.0086 2.7173 2.7173 3.0921 3.0921 6.7852 6.7852 8.4865 8.4865 8.8050 8.8050 9.3699 9.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004 0.9563 ( 9133 PWs) bands (ev): -41.7916 -41.7916 -41.7911 -41.7911 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2450 -2.2450 -1.6967 -1.6967 -1.3817 -1.3817 2.1414 2.1414 2.4180 2.4180 3.1693 3.1693 7.0061 7.0061 7.7880 7.7880 9.2007 9.2007 10.1343 10.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004-0.9771 ( 9124 PWs) bands (ev): -41.7915 -41.7915 -41.7912 -41.7912 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2464 -2.2464 -1.6974 -1.6974 -1.3871 -1.3871 2.2009 2.2009 2.4055 2.4055 3.1785 3.1785 6.7220 6.7220 7.9457 7.9457 9.0798 9.0798 10.1247 10.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004-0.7009 ( 9112 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8676 -12.8676 -7.5148 -7.5148 -2.4297 -2.4297 -1.4468 -1.4468 -1.1304 -1.1304 2.0968 2.0968 2.7343 2.7343 3.1116 3.1116 6.3428 6.3428 8.5830 8.5830 8.9548 8.9548 9.2471 9.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004-0.4247 ( 9118 PWs) bands (ev): -41.7926 -41.7926 -41.7910 -41.7910 -40.6273 -40.6273 -40.4976 -40.4976 -12.9247 -12.9247 -7.5309 -7.5309 -2.3041 -2.3041 -1.5097 -1.5097 -0.8272 -0.8272 2.1198 2.1198 2.9761 2.9761 2.9888 2.9888 6.5524 6.5524 8.0894 8.0894 8.9268 8.9268 9.6246 9.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7004-0.1485 ( 9097 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5425 -7.5425 -1.9938 -1.9938 -1.5666 -1.5666 -0.9307 -0.9307 2.3021 2.3021 2.7522 2.7522 3.0740 3.0740 7.2767 7.2767 7.8506 7.8506 9.4932 9.4932 9.7657 9.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555-0.0000 ( 9103 PWs) bands (ev): -41.7941 -41.7941 -41.7913 -41.7913 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5808 -7.5808 -1.7477 -1.7477 -1.3141 -1.3141 -0.6351 -0.6351 2.5273 2.5273 2.8767 2.8767 3.3620 3.3620 6.8091 6.8091 8.3392 8.3392 9.0810 9.0810 10.0665 10.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555 0.2762 ( 9079 PWs) bands (ev): -41.7938 -41.7938 -41.7912 -41.7912 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5696 -7.5696 -1.7235 -1.7235 -1.5549 -1.5549 -0.6391 -0.6391 2.4596 2.4596 2.8265 2.8265 3.2811 3.2811 7.0010 7.0010 7.9015 7.9015 9.1829 9.1829 10.0338 10.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555 0.5524 ( 9097 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5425 -7.5425 -1.9938 -1.9938 -1.5666 -1.5666 -0.9307 -0.9307 2.3021 2.3021 2.7522 2.7522 3.0740 3.0740 7.2767 7.2767 7.8506 7.8506 9.4932 9.4932 9.7657 9.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555 0.8286 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5150 -7.5150 -2.2110 -2.2110 -1.5033 -1.5033 -1.3612 -1.3612 2.1475 2.1475 2.5318 2.5318 3.0908 3.0908 7.2790 7.2790 8.2848 8.2848 8.7806 8.7806 10.0046 10.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555-1.1048 ( 9128 PWs) bands (ev): -41.7917 -41.7917 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2429 -2.2429 -1.6952 -1.6952 -1.3744 -1.3744 2.0685 2.0685 2.4303 2.4303 3.1514 3.1514 7.6085 7.6085 7.6822 7.6822 8.7292 8.7292 10.1807 10.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555-0.8286 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5150 -7.5150 -2.2110 -2.2110 -1.5033 -1.5033 -1.3612 -1.3612 2.1475 2.1475 2.5318 2.5318 3.0908 3.0908 7.2790 7.2790 8.2848 8.2848 8.7806 8.7806 10.0046 10.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555-0.5524 ( 9097 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5425 -7.5425 -1.9938 -1.9938 -1.5666 -1.5666 -0.9307 -0.9307 2.3021 2.3021 2.7522 2.7522 3.0740 3.0740 7.2767 7.2767 7.8506 7.8506 9.4932 9.4932 9.7657 9.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4555-0.2762 ( 9079 PWs) bands (ev): -41.7938 -41.7938 -41.7912 -41.7912 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5696 -7.5696 -1.7235 -1.7235 -1.5549 -1.5549 -0.6391 -0.6391 2.4596 2.4596 2.8265 2.8265 3.2811 3.2811 7.0010 7.0010 7.9015 7.9015 9.1829 9.1829 10.0338 10.0338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212-0.2554 ( 9112 PWs) bands (ev): -41.7938 -41.7938 -41.7912 -41.7912 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5701 -7.5701 -1.7232 -1.7232 -1.5485 -1.5485 -0.6366 -0.6366 2.5334 2.5334 2.7134 2.7134 3.2671 3.2671 6.9869 6.9869 8.1352 8.1352 9.1406 9.1406 10.0478 10.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212 0.0208 ( 9088 PWs) bands (ev): -41.7940 -41.7940 -41.7914 -41.7914 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5820 -7.5820 -1.7320 -1.7320 -1.3147 -1.3147 -0.6352 -0.6352 2.4532 2.4532 2.9201 2.9201 3.3586 3.3586 6.8413 6.8413 8.2749 8.2749 9.1219 9.1219 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212 0.2970 ( 9095 PWs) bands (ev): -41.7937 -41.7937 -41.7913 -41.7913 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5711 -7.5711 -1.7056 -1.7056 -1.5556 -1.5556 -0.6415 -0.6415 2.3741 2.3741 2.9001 2.9001 3.2941 3.2941 6.9826 6.9826 7.7334 7.7334 9.1883 9.1883 10.0983 10.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212 0.5732 ( 9114 PWs) bands (ev): -41.7929 -41.7929 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5436 -7.5436 -1.9956 -1.9956 -1.5575 -1.5575 -0.9320 -0.9320 2.3397 2.3397 2.7701 2.7701 3.0514 3.0514 6.9574 6.9574 7.9016 7.9016 9.4502 9.4503 9.9135 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212-1.3602 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5155 -7.5155 -2.2128 -2.2128 -1.5098 -1.5098 -1.3563 -1.3563 2.2141 2.2141 2.5487 2.5487 3.0566 3.0566 7.0213 7.0213 7.9663 7.9663 9.1719 9.1719 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212-1.0840 ( 9127 PWs) bands (ev): -41.7916 -41.7916 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2435 -2.2435 -1.6957 -1.6957 -1.3765 -1.3765 2.0889 2.0889 2.4269 2.4269 3.1573 3.1573 7.3825 7.3825 7.7037 7.7037 8.9505 8.9505 10.1562 10.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212-0.8078 ( 9115 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5148 -7.5148 -2.2103 -2.2103 -1.5006 -1.5006 -1.3632 -1.3632 2.1213 2.1213 2.5243 2.5243 3.1050 3.1050 7.4159 7.4159 8.4354 8.4354 8.6181 8.6181 10.0089 10.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4212-0.5316 ( 9105 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5424 -7.5424 -1.9941 -1.9941 -1.5637 -1.5637 -0.9290 -0.9290 2.3037 2.3037 2.7152 2.7152 3.0659 3.0659 7.5776 7.5776 7.7281 7.7281 9.4797 9.4797 9.6593 9.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763-0.3831 ( 9088 PWs) bands (ev): -41.7940 -41.7940 -41.7914 -41.7914 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5820 -7.5820 -1.7320 -1.7320 -1.3147 -1.3147 -0.6352 -0.6352 2.4532 2.4532 2.9201 2.9201 3.3586 3.3586 6.8413 6.8413 8.2749 8.2749 9.1219 9.1219 10.0600 10.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763-0.1069 ( 9123 PWs) bands (ev): -41.7947 -41.7947 -41.7917 -41.7917 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6104 -7.6104 -1.8195 -1.8195 -0.7606 -0.7606 -0.4327 -0.4327 2.2576 2.2576 3.4090 3.4090 3.6226 3.6226 6.3098 6.3098 8.3318 8.3318 8.9619 8.9619 10.2919 10.2919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763 0.1693 ( 9111 PWs) bands (ev): -41.7946 -41.7946 -41.7918 -41.7918 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6117 -7.6117 -1.8006 -1.8006 -0.7595 -0.7595 -0.4358 -0.4358 2.1801 2.1801 3.4382 3.4382 3.6400 3.6400 6.3975 6.3975 8.1287 8.1287 9.0218 9.0218 10.2767 10.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763 0.4455 ( 9109 PWs) bands (ev): -41.7939 -41.7939 -41.7916 -41.7916 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5848 -7.5848 -1.6930 -1.6930 -1.3164 -1.3164 -0.6354 -0.6354 2.3096 2.3096 2.9889 2.9889 3.3522 3.3522 6.9225 6.9225 8.1253 8.1253 9.2115 9.2115 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763-1.4879 ( 9129 PWs) bands (ev): -41.7928 -41.7928 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5449 -7.5449 -1.9991 -1.9991 -1.5347 -1.5347 -0.9279 -0.9279 2.4265 2.4265 2.6251 2.6251 3.0085 3.0085 7.0351 7.0351 8.0259 8.0259 9.2486 9.2486 10.1772 10.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763-1.2117 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4289 -2.4289 -1.4278 -1.4278 -1.1249 -1.1249 2.0539 2.0539 2.7312 2.7312 3.0144 3.0144 6.7366 6.7366 8.1066 8.1066 8.9173 8.9173 9.8892 9.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763-0.9355 ( 9124 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5148 -7.5148 -2.4271 -2.4271 -1.4358 -1.4358 -1.1277 -1.1277 2.0086 2.0086 2.7173 2.7173 3.0921 3.0921 6.7852 6.7852 8.4865 8.4865 8.8050 8.8050 9.3699 9.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1763-0.6593 ( 9097 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5425 -7.5425 -1.9938 -1.9938 -1.5666 -1.5666 -0.9307 -0.9307 2.3021 2.3021 2.7522 2.7522 3.0740 3.0740 7.2767 7.2767 7.8506 7.8506 9.4932 9.4932 9.7657 9.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686-0.5108 ( 9095 PWs) bands (ev): -41.7937 -41.7937 -41.7913 -41.7913 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5711 -7.5711 -1.7056 -1.7056 -1.5556 -1.5556 -0.6415 -0.6415 2.3741 2.3741 2.9001 2.9001 3.2941 3.2941 6.9826 6.9826 7.7334 7.7334 9.1883 9.1883 10.0983 10.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686-0.2346 ( 9111 PWs) bands (ev): -41.7946 -41.7946 -41.7918 -41.7918 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6117 -7.6117 -1.8006 -1.8006 -0.7595 -0.7595 -0.4358 -0.4358 2.1801 2.1801 3.4382 3.4382 3.6400 3.6400 6.3975 6.3975 8.1287 8.1287 9.0218 9.0218 10.2767 10.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686 0.0416 ( 9139 PWs) bands (ev): -41.7949 -41.7949 -41.7921 -41.7921 -40.6954 -40.6954 -40.4313 -40.4313 -13.2338 -13.2338 -7.6295 -7.6295 -1.8300 -1.8300 -0.3932 -0.3932 -0.3079 -0.3079 2.0098 2.0098 3.7872 3.7872 3.7971 3.7971 6.0964 6.0964 7.8714 7.8714 9.2360 9.2360 10.4601 10.4602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686 0.3178 ( 9118 PWs) bands (ev): -41.7945 -41.7945 -41.7920 -41.7920 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6144 -7.6144 -1.7587 -1.7587 -0.7617 -0.7617 -0.4324 -0.4324 2.0581 2.0581 3.4449 3.4449 3.6175 3.6175 6.5471 6.5471 8.1634 8.1634 9.0234 9.0234 10.3059 10.3059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686-1.6156 ( 9119 PWs) bands (ev): -41.7934 -41.7934 -41.7916 -41.7916 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5747 -7.5747 -1.6863 -1.6863 -1.5258 -1.5258 -0.6366 -0.6366 2.3509 2.3509 2.7777 2.7777 3.2645 3.2645 6.8515 6.8515 8.3861 8.3861 8.9470 8.9470 10.4300 10.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686-1.3394 ( 9131 PWs) bands (ev): -41.7924 -41.7924 -41.7912 -41.7912 -40.6273 -40.6273 -40.4977 -40.4977 -12.9248 -12.9248 -7.5332 -7.5332 -2.3087 -2.3087 -1.4771 -1.4771 -0.8238 -0.8238 2.2238 2.2238 2.7896 2.7896 2.9671 2.9671 6.4453 6.4453 8.3007 8.3007 8.7546 8.7546 10.3114 10.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686-1.0632 ( 9117 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5149 -7.5149 -2.5735 -2.5735 -1.4325 -1.4325 -0.8986 -0.8986 1.9878 1.9878 2.8622 2.8622 3.0737 3.0737 6.1670 6.1670 8.3736 8.3736 8.7778 8.7778 9.4814 9.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0686-0.7870 ( 9118 PWs) bands (ev): -41.7926 -41.7926 -41.7910 -41.7910 -40.6273 -40.6273 -40.4976 -40.4976 -12.9247 -12.9247 -7.5309 -7.5309 -2.3041 -2.3041 -1.5097 -1.5097 -0.8272 -0.8272 2.1198 2.1198 2.9761 2.9761 2.9888 2.9888 6.5524 6.5524 8.0894 8.0894 8.9268 8.9268 9.6246 9.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135-0.6385 ( 9114 PWs) bands (ev): -41.7929 -41.7929 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5436 -7.5436 -1.9956 -1.9956 -1.5575 -1.5575 -0.9320 -0.9320 2.3397 2.3397 2.7701 2.7701 3.0514 3.0514 6.9574 6.9574 7.9016 7.9016 9.4502 9.4503 9.9135 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135-0.3623 ( 9109 PWs) bands (ev): -41.7939 -41.7939 -41.7916 -41.7916 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5848 -7.5848 -1.6930 -1.6930 -1.3164 -1.3164 -0.6354 -0.6354 2.3096 2.3096 2.9889 2.9889 3.3522 3.3522 6.9225 6.9225 8.1253 8.1253 9.2115 9.2115 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135-0.0861 ( 9118 PWs) bands (ev): -41.7945 -41.7945 -41.7920 -41.7920 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6144 -7.6144 -1.7587 -1.7587 -0.7617 -0.7617 -0.4324 -0.4324 2.0581 2.0581 3.4449 3.4449 3.6175 3.6175 6.5471 6.5471 8.1634 8.1634 9.0234 9.0234 10.3059 10.3059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135 0.1901 ( 9123 PWs) bands (ev): -41.7944 -41.7944 -41.7921 -41.7921 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6157 -7.6157 -1.7387 -1.7387 -0.7607 -0.7607 -0.4355 -0.4355 1.9900 1.9900 3.4640 3.4640 3.6349 3.6349 6.6677 6.6677 7.9364 7.9364 9.0756 9.0756 10.2868 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135-1.7433 ( 9111 PWs) bands (ev): -41.7936 -41.7936 -41.7918 -41.7918 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5876 -7.5876 -1.6526 -1.6526 -1.3183 -1.3183 -0.6356 -0.6356 2.1866 2.1866 3.0359 3.0359 3.3479 3.3479 7.0138 7.0138 7.9719 7.9719 9.2977 9.2977 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135-1.4671 ( 9122 PWs) bands (ev): -41.7926 -41.7926 -41.7914 -41.7914 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5461 -7.5461 -2.0009 -2.0009 -1.5256 -1.5256 -0.9290 -0.9290 2.5036 2.5036 2.5934 2.5934 2.9975 2.9975 6.7820 6.7820 7.9983 7.9983 9.2517 9.2517 10.4650 10.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135-1.1909 ( 9130 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4316 -2.4316 -1.4389 -1.4389 -1.1275 -1.1275 2.1473 2.1473 2.7462 2.7462 3.0321 3.0321 6.2892 6.2892 8.2427 8.2427 8.9476 8.9476 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3135-0.9147 ( 9112 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8676 -12.8676 -7.5148 -7.5148 -2.4297 -2.4297 -1.4468 -1.4468 -1.1304 -1.1304 2.0968 2.0968 2.7343 2.7343 3.1116 3.1116 6.3428 6.3428 8.5830 8.5830 8.9548 8.9548 9.2471 9.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008 0.2554 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5155 -7.5155 -2.2128 -2.2128 -1.5098 -1.5098 -1.3563 -1.3563 2.2141 2.2141 2.5487 2.5487 3.0566 3.0566 7.0213 7.0213 7.9663 7.9663 9.1719 9.1719 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008 0.5316 ( 9129 PWs) bands (ev): -41.7928 -41.7928 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5449 -7.5449 -1.9991 -1.9991 -1.5347 -1.5347 -0.9279 -0.9279 2.4265 2.4265 2.6251 2.6251 3.0085 3.0085 7.0351 7.0351 8.0259 8.0259 9.2486 9.2486 10.1772 10.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008 0.8078 ( 9119 PWs) bands (ev): -41.7934 -41.7934 -41.7916 -41.7916 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5747 -7.5747 -1.6863 -1.6863 -1.5258 -1.5258 -0.6366 -0.6366 2.3509 2.3509 2.7777 2.7777 3.2645 3.2645 6.8515 6.8515 8.3861 8.3861 8.9470 8.9470 10.4300 10.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008 1.0840 ( 9111 PWs) bands (ev): -41.7936 -41.7936 -41.7918 -41.7918 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5876 -7.5876 -1.6526 -1.6526 -1.3183 -1.3183 -0.6356 -0.6356 2.1866 2.1866 3.0359 3.0359 3.3479 3.3479 7.0138 7.0138 7.9719 7.9719 9.2977 9.2977 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008-0.8494 ( 9111 PWs) bands (ev): -41.7933 -41.7933 -41.7917 -41.7917 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5758 -7.5758 -1.6686 -1.6686 -1.5326 -1.5326 -0.6415 -0.6415 2.2546 2.2546 2.8976 2.8976 3.2914 3.2914 6.8431 6.8431 7.9146 7.9146 9.0982 9.0982 10.2678 10.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008-0.5732 ( 9119 PWs) bands (ev): -41.7926 -41.7926 -41.7915 -41.7915 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5462 -7.5462 -2.0006 -2.0006 -1.5286 -1.5286 -0.9307 -0.9307 2.4720 2.4720 2.6648 2.6648 3.0014 3.0014 6.6754 6.6754 7.9398 7.9398 9.3086 9.3086 10.3309 10.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008-0.2970 ( 9140 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5162 -7.5162 -2.2152 -2.2152 -1.5189 -1.5189 -1.3490 -1.3490 2.3196 2.3196 2.5666 2.5666 3.0084 3.0084 6.7337 6.7337 7.6065 7.6065 9.9177 9.9177 9.9686 9.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4008-0.0208 ( 9124 PWs) bands (ev): -41.7915 -41.7915 -41.7912 -41.7912 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2464 -2.2464 -1.6974 -1.6974 -1.3871 -1.3871 2.2009 2.2009 2.4055 2.4055 3.1785 3.1785 6.7220 6.7220 7.9457 7.9457 9.0798 9.0798 10.1247 10.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559 0.1277 ( 9127 PWs) bands (ev): -41.7916 -41.7916 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2435 -2.2435 -1.6957 -1.6957 -1.3765 -1.3765 2.0889 2.0889 2.4269 2.4269 3.1573 3.1573 7.3825 7.3825 7.7037 7.7037 8.9505 8.9505 10.1562 10.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559 0.4039 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4289 -2.4289 -1.4278 -1.4278 -1.1249 -1.1249 2.0539 2.0539 2.7312 2.7312 3.0144 3.0144 6.7366 6.7366 8.1066 8.1066 8.9173 8.9173 9.8892 9.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559 0.6801 ( 9131 PWs) bands (ev): -41.7924 -41.7924 -41.7912 -41.7912 -40.6273 -40.6273 -40.4977 -40.4977 -12.9248 -12.9248 -7.5332 -7.5332 -2.3087 -2.3087 -1.4771 -1.4771 -0.8238 -0.8238 2.2238 2.2238 2.7896 2.7896 2.9671 2.9671 6.4453 6.4453 8.3007 8.3007 8.7546 8.7546 10.3114 10.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559 0.9563 ( 9122 PWs) bands (ev): -41.7926 -41.7926 -41.7914 -41.7914 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5461 -7.5461 -2.0009 -2.0009 -1.5256 -1.5256 -0.9290 -0.9290 2.5036 2.5036 2.5934 2.5934 2.9976 2.9976 6.7820 6.7820 7.9983 7.9983 9.2517 9.2517 10.4650 10.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559-0.9771 ( 9119 PWs) bands (ev): -41.7926 -41.7926 -41.7915 -41.7915 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5462 -7.5462 -2.0006 -2.0006 -1.5286 -1.5286 -0.9307 -0.9307 2.4720 2.4720 2.6648 2.6648 3.0014 3.0014 6.6754 6.6754 7.9398 7.9398 9.3086 9.3086 10.3309 10.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559-0.7009 ( 9122 PWs) bands (ev): -41.7923 -41.7923 -41.7914 -41.7914 -40.6273 -40.6273 -40.4977 -40.4977 -12.9248 -12.9248 -7.5333 -7.5333 -2.3104 -2.3104 -1.4849 -1.4849 -0.8275 -0.8275 2.2989 2.2989 2.8082 2.8082 2.9873 2.9873 6.1441 6.1441 8.3789 8.3789 8.6546 8.6546 10.3760 10.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559-0.4247 ( 9130 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4316 -2.4316 -1.4389 -1.4389 -1.1275 -1.1275 2.1473 2.1473 2.7462 2.7462 3.0321 3.0321 6.2892 6.2892 8.2427 8.2428 8.9476 8.9476 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1559-0.1485 ( 9133 PWs) bands (ev): -41.7916 -41.7916 -41.7911 -41.7911 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2450 -2.2450 -1.6967 -1.6967 -1.3817 -1.3817 2.1414 2.1414 2.4180 2.4180 3.1693 3.1693 7.0061 7.0061 7.7880 7.7880 9.2007 9.2007 10.1343 10.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110-0.0000 ( 9115 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5148 -7.5148 -2.2103 -2.2103 -1.5006 -1.5006 -1.3632 -1.3632 2.1213 2.1213 2.5243 2.5243 3.1050 3.1050 7.4159 7.4159 8.4354 8.4354 8.6181 8.6181 10.0089 10.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110 0.2762 ( 9124 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5148 -7.5148 -2.4271 -2.4271 -1.4358 -1.4358 -1.1277 -1.1277 2.0086 2.0086 2.7173 2.7173 3.0921 3.0921 6.7852 6.7852 8.4865 8.4865 8.8050 8.8050 9.3699 9.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110 0.5524 ( 9117 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5149 -7.5149 -2.5735 -2.5735 -1.4325 -1.4325 -0.8986 -0.8986 1.9878 1.9878 2.8622 2.8622 3.0737 3.0737 6.1670 6.1670 8.3736 8.3736 8.7778 8.7778 9.4814 9.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110 0.8286 ( 9130 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4316 -2.4316 -1.4389 -1.4389 -1.1275 -1.1275 2.1473 2.1473 2.7462 2.7462 3.0321 3.0321 6.2892 6.2892 8.2427 8.2427 8.9476 8.9476 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110-1.1048 ( 9140 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5162 -7.5162 -2.2152 -2.2152 -1.5189 -1.5189 -1.3490 -1.3490 2.3196 2.3196 2.5666 2.5666 3.0084 3.0084 6.7337 6.7337 7.6065 7.6065 9.9177 9.9177 9.9686 9.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110-0.8286 ( 9130 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4316 -2.4316 -1.4389 -1.4389 -1.1275 -1.1275 2.1473 2.1473 2.7462 2.7462 3.0321 3.0321 6.2892 6.2892 8.2427 8.2427 8.9476 8.9476 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110-0.5524 ( 9117 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5149 -7.5149 -2.5735 -2.5735 -1.4325 -1.4325 -0.8986 -0.8986 1.9878 1.9878 2.8622 2.8622 3.0737 3.0737 6.1670 6.1670 8.3736 8.3736 8.7778 8.7778 9.4814 9.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9110-0.2762 ( 9124 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5148 -7.5148 -2.4271 -2.4271 -1.4358 -1.4358 -1.1277 -1.1277 2.0086 2.0086 2.7173 2.7173 3.0921 3.0921 6.7852 6.7852 8.4865 8.4865 8.8050 8.8050 9.3699 9.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661-0.1277 ( 9105 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5424 -7.5424 -1.9941 -1.9941 -1.5637 -1.5637 -0.9290 -0.9290 2.3037 2.3037 2.7152 2.7152 3.0659 3.0659 7.5776 7.5776 7.7281 7.7281 9.4797 9.4797 9.6593 9.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661 0.1485 ( 9097 PWs) bands (ev): -41.7930 -41.7930 -41.7910 -41.7910 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5425 -7.5425 -1.9938 -1.9938 -1.5666 -1.5666 -0.9307 -0.9307 2.3021 2.3021 2.7522 2.7522 3.0740 3.0740 7.2767 7.2767 7.8506 7.8506 9.4932 9.4932 9.7657 9.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661 0.4247 ( 9118 PWs) bands (ev): -41.7926 -41.7926 -41.7910 -41.7910 -40.6273 -40.6273 -40.4976 -40.4976 -12.9247 -12.9247 -7.5309 -7.5309 -2.3041 -2.3041 -1.5097 -1.5097 -0.8272 -0.8272 2.1198 2.1198 2.9761 2.9761 2.9888 2.9888 6.5524 6.5524 8.0894 8.0894 8.9268 8.9268 9.6246 9.6246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661 0.7009 ( 9112 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8676 -12.8676 -7.5148 -7.5148 -2.4297 -2.4297 -1.4468 -1.4468 -1.1304 -1.1304 2.0968 2.0968 2.7343 2.7343 3.1116 3.1116 6.3428 6.3428 8.5830 8.5830 8.9548 8.9548 9.2471 9.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661-1.2325 ( 9124 PWs) bands (ev): -41.7915 -41.7915 -41.7912 -41.7912 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2464 -2.2464 -1.6974 -1.6974 -1.3871 -1.3871 2.2009 2.2009 2.4055 2.4055 3.1785 3.1785 6.7220 6.7220 7.9457 7.9457 9.0798 9.0798 10.1247 10.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661-0.9563 ( 9133 PWs) bands (ev): -41.7916 -41.7916 -41.7911 -41.7911 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2450 -2.2450 -1.6967 -1.6967 -1.3817 -1.3817 2.1414 2.1414 2.4180 2.4180 3.1693 3.1693 7.0061 7.0061 7.7880 7.7880 9.2007 9.2007 10.1343 10.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661-0.6801 ( 9124 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5148 -7.5148 -2.4271 -2.4271 -1.4358 -1.4358 -1.1277 -1.1277 2.0086 2.0086 2.7173 2.7173 3.0921 3.0921 6.7852 6.7852 8.4865 8.4865 8.8050 8.8050 9.3699 9.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6661-0.4039 ( 9115 PWs) bands (ev): -41.7927 -41.7927 -41.7909 -41.7909 -40.6273 -40.6273 -40.4976 -40.4976 -12.9247 -12.9247 -7.5308 -7.5308 -2.3023 -2.3023 -1.5021 -1.5021 -0.8235 -0.8235 2.0623 2.0623 2.9429 2.9429 2.9675 2.9675 7.0139 7.0139 7.9045 7.9045 9.0709 9.0709 9.3449 9.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318-0.3831 ( 9123 PWs) bands (ev): -41.7927 -41.7927 -41.7910 -41.7910 -40.6273 -40.6273 -40.4977 -40.4977 -12.9247 -12.9247 -7.5315 -7.5315 -2.3029 -2.3029 -1.4894 -1.4894 -0.8210 -0.8210 2.0626 2.0626 2.8814 2.8814 2.9529 2.9529 7.3874 7.3874 7.5868 7.5868 9.0326 9.0326 9.6223 9.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318-0.1069 ( 9119 PWs) bands (ev): -41.7930 -41.7930 -41.7911 -41.7911 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5434 -7.5434 -1.9963 -1.9963 -1.5505 -1.5505 -0.9279 -0.9279 2.3479 2.3479 2.6722 2.6722 3.0360 3.0360 7.3619 7.3619 7.9195 7.9195 9.3400 9.3400 9.8220 9.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318 0.1693 ( 9114 PWs) bands (ev): -41.7929 -41.7929 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5436 -7.5436 -1.9956 -1.9956 -1.5575 -1.5575 -0.9320 -0.9320 2.3397 2.3397 2.7701 2.7701 3.0514 3.0514 6.9574 6.9574 7.9016 7.9016 9.4502 9.4503 9.9135 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318 0.4455 ( 9117 PWs) bands (ev): -41.7924 -41.7924 -41.7912 -41.7912 -40.6273 -40.6273 -40.4976 -40.4976 -12.9248 -12.9248 -7.5317 -7.5317 -2.3072 -2.3072 -1.5079 -1.5079 -0.8299 -0.8299 2.2101 2.2101 2.9570 2.9570 3.0017 3.0017 6.2099 6.2099 8.1384 8.1384 8.8258 8.8259 10.0522 10.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318-1.4879 ( 9109 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8677 -12.8677 -7.5150 -7.5150 -2.4322 -2.4322 -1.4521 -1.4521 -1.1315 -1.1315 2.1791 2.1791 2.7497 2.7497 3.1009 3.1009 6.0764 6.0764 8.4680 8.4680 9.0995 9.0995 9.2072 9.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318-1.2117 ( 9131 PWs) bands (ev): -41.7913 -41.7913 -41.7913 -41.7913 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2470 -2.2470 -1.6977 -1.6977 -1.3894 -1.3894 2.2292 2.2292 2.3975 2.3975 3.1815 3.1815 6.6183 6.6183 8.0576 8.0576 8.9238 8.9238 10.1208 10.1208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318-0.9355 ( 9127 PWs) bands (ev): -41.7916 -41.7916 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2435 -2.2435 -1.6957 -1.6957 -1.3765 -1.3765 2.0889 2.0889 2.4269 2.4269 3.1573 3.1573 7.3825 7.3825 7.7037 7.7037 8.9505 8.9505 10.1562 10.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6318-0.6593 ( 9132 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5150 -7.5150 -2.4257 -2.4257 -1.4255 -1.4255 -1.1251 -1.1251 1.9621 1.9621 2.7099 2.7099 3.0553 3.0553 7.3025 7.3025 7.9682 7.9682 8.8884 8.8884 9.4565 9.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869-0.5108 ( 9119 PWs) bands (ev): -41.7930 -41.7930 -41.7911 -41.7911 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5434 -7.5434 -1.9963 -1.9963 -1.5505 -1.5505 -0.9279 -0.9279 2.3479 2.3479 2.6722 2.6722 3.0360 3.0360 7.3619 7.3619 7.9195 7.9195 9.3400 9.3400 9.8220 9.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869-0.2346 ( 9110 PWs) bands (ev): -41.7936 -41.7936 -41.7914 -41.7914 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5722 -7.5722 -1.7069 -1.7069 -1.5375 -1.5375 -0.6356 -0.6356 2.4808 2.4808 2.7010 2.7010 3.2602 3.2602 6.9285 6.9285 8.3419 8.3419 9.0338 9.0338 10.2300 10.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869 0.0416 ( 9109 PWs) bands (ev): -41.7939 -41.7939 -41.7916 -41.7916 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5848 -7.5848 -1.6930 -1.6930 -1.3164 -1.3164 -0.6354 -0.6354 2.3096 2.3096 2.9889 2.9889 3.3522 3.3522 6.9225 6.9225 8.1253 8.1253 9.2115 9.2115 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869 0.3178 ( 9100 PWs) bands (ev): -41.7935 -41.7935 -41.7915 -41.7915 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5737 -7.5737 -1.6815 -1.6815 -1.5478 -1.5478 -0.6425 -0.6425 2.2990 2.2990 2.9187 2.9187 3.2983 3.2983 6.9219 6.9219 7.7335 7.7335 9.1621 9.1621 10.1806 10.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869-1.6156 ( 9121 PWs) bands (ev): -41.7927 -41.7927 -41.7913 -41.7913 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5451 -7.5451 -1.9984 -1.9984 -1.5418 -1.5418 -0.9320 -0.9320 2.4030 2.4030 2.7431 2.7431 3.0192 3.0192 6.7397 6.7397 7.9114 7.9114 9.3822 9.3822 10.0936 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869-1.3394 ( 9123 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5160 -7.5160 -2.2145 -2.2145 -1.5162 -1.5162 -1.3512 -1.3512 2.2868 2.2868 2.5625 2.5625 3.0225 3.0225 6.8123 6.8123 7.7041 7.7041 9.6333 9.6333 9.9747 9.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869-1.0632 ( 9133 PWs) bands (ev): -41.7916 -41.7916 -41.7911 -41.7911 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2450 -2.2450 -1.6967 -1.6967 -1.3817 -1.3817 2.1414 2.1414 2.4180 2.4180 3.1693 3.1693 7.0061 7.0061 7.7880 7.7880 9.2007 9.2007 10.1343 10.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3869-0.7870 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5150 -7.5150 -2.2110 -2.2110 -1.5033 -1.5033 -1.3612 -1.3612 2.1475 2.1475 2.5318 2.5318 3.0908 3.0908 7.2790 7.2790 8.2848 8.2848 8.7806 8.7806 10.0046 10.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420-0.6385 ( 9114 PWs) bands (ev): -41.7929 -41.7929 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5436 -7.5436 -1.9956 -1.9956 -1.5575 -1.5575 -0.9320 -0.9320 2.3397 2.3397 2.7701 2.7701 3.0514 3.0514 6.9574 6.9574 7.9016 7.9016 9.4502 9.4503 9.9135 9.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420-0.3623 ( 9109 PWs) bands (ev): -41.7939 -41.7939 -41.7916 -41.7916 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5848 -7.5848 -1.6930 -1.6930 -1.3164 -1.3164 -0.6354 -0.6354 2.3096 2.3096 2.9889 2.9889 3.3522 3.3522 6.9225 6.9225 8.1253 8.1253 9.2115 9.2115 10.0341 10.0341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420-0.0861 ( 9118 PWs) bands (ev): -41.7945 -41.7945 -41.7920 -41.7920 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6144 -7.6144 -1.7587 -1.7587 -0.7617 -0.7617 -0.4324 -0.4324 2.0581 2.0581 3.4449 3.4449 3.6175 3.6175 6.5471 6.5471 8.1634 8.1634 9.0234 9.0234 10.3059 10.3059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420 0.1901 ( 9123 PWs) bands (ev): -41.7944 -41.7944 -41.7921 -41.7921 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6157 -7.6157 -1.7387 -1.7387 -0.7607 -0.7607 -0.4355 -0.4355 1.9900 1.9900 3.4640 3.4640 3.6349 3.6349 6.6677 6.6677 7.9364 7.9364 9.0756 9.0756 10.2868 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420-1.7433 ( 9111 PWs) bands (ev): -41.7936 -41.7936 -41.7918 -41.7918 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5876 -7.5876 -1.6526 -1.6526 -1.3183 -1.3183 -0.6356 -0.6356 2.1866 2.1866 3.0359 3.0359 3.3479 3.3479 7.0138 7.0138 7.9719 7.9719 9.2977 9.2977 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420-1.4671 ( 9122 PWs) bands (ev): -41.7926 -41.7926 -41.7914 -41.7914 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5461 -7.5461 -2.0009 -2.0009 -1.5256 -1.5256 -0.9290 -0.9290 2.5036 2.5036 2.5934 2.5934 2.9975 2.9975 6.7820 6.7820 7.9983 7.9983 9.2517 9.2517 10.4650 10.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420-1.1909 ( 9130 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4316 -2.4316 -1.4389 -1.4389 -1.1275 -1.1275 2.1473 2.1473 2.7462 2.7462 3.0321 3.0321 6.2892 6.2892 8.2427 8.2427 8.9476 8.9476 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1420-0.9147 ( 9112 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8676 -12.8676 -7.5148 -7.5148 -2.4297 -2.4297 -1.4468 -1.4468 -1.1304 -1.1304 2.0968 2.0968 2.7343 2.7343 3.1116 3.1116 6.3428 6.3428 8.5830 8.5830 8.9548 8.9548 9.2471 9.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029-0.7662 ( 9117 PWs) bands (ev): -41.7924 -41.7924 -41.7912 -41.7912 -40.6273 -40.6273 -40.4976 -40.4976 -12.9248 -12.9248 -7.5317 -7.5317 -2.3072 -2.3072 -1.5079 -1.5079 -0.8299 -0.8299 2.2101 2.2101 2.9570 2.9570 3.0017 3.0017 6.2099 6.2099 8.1384 8.1384 8.8258 8.8259 10.0522 10.0522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029-0.4900 ( 9100 PWs) bands (ev): -41.7935 -41.7935 -41.7915 -41.7915 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5737 -7.5737 -1.6815 -1.6815 -1.5478 -1.5478 -0.6425 -0.6425 2.2990 2.2990 2.9187 2.9187 3.2983 3.2983 6.9219 6.9219 7.7335 7.7335 9.1621 9.1621 10.1806 10.1806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029-0.2138 ( 9123 PWs) bands (ev): -41.7944 -41.7944 -41.7921 -41.7921 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6157 -7.6157 -1.7387 -1.7387 -0.7607 -0.7607 -0.4355 -0.4355 1.9900 1.9900 3.4640 3.4640 3.6349 3.6349 6.6677 6.6677 7.9364 7.9364 9.0756 9.0756 10.2868 10.2868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029 0.0624 ( 9136 PWs) bands (ev): -41.7947 -41.7947 -41.7924 -41.7924 -40.6954 -40.6954 -40.4313 -40.4313 -13.2338 -13.2338 -7.6337 -7.6337 -1.7614 -1.7614 -0.3926 -0.3926 -0.3074 -0.3074 1.8092 1.8092 3.7804 3.7804 3.7901 3.7901 6.4083 6.4083 7.7802 7.7802 9.1220 9.1220 10.5543 10.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029-1.8710 ( 9116 PWs) bands (ev): -41.7942 -41.7942 -41.7922 -41.7922 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6176 -7.6176 -1.7075 -1.7075 -0.7623 -0.7623 -0.4331 -0.4331 1.9077 1.9077 3.4678 3.4678 3.6190 3.6190 6.7798 6.7798 7.9457 7.9457 9.0772 9.0772 10.3093 10.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029-1.5948 ( 9115 PWs) bands (ev): -41.7933 -41.7933 -41.7918 -41.7918 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5762 -7.5762 -1.6716 -1.6716 -1.5222 -1.5222 -0.6390 -0.6390 2.2677 2.2677 2.8485 2.8485 3.2773 3.2773 6.8124 6.8124 8.1819 8.1819 9.0055 9.0055 10.3589 10.3589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029-1.3186 ( 9122 PWs) bands (ev): -41.7923 -41.7923 -41.7914 -41.7914 -40.6273 -40.6273 -40.4977 -40.4977 -12.9248 -12.9248 -7.5333 -7.5333 -2.3104 -2.3104 -1.4849 -1.4849 -0.8275 -0.8275 2.2989 2.2989 2.8082 2.8082 2.9873 2.9873 6.1441 6.1441 8.3789 8.3789 8.6546 8.6546 10.3760 10.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1029-1.0424 ( 9124 PWs) bands (ev): -41.7918 -41.7918 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5147 -7.5147 -2.5764 -2.5764 -1.4480 -1.4480 -0.9024 -0.9024 2.0923 2.0923 2.8827 2.8827 3.1145 3.1145 5.7732 5.7732 8.4502 8.4502 8.6751 8.6751 9.7940 9.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115 0.1277 ( 9109 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8677 -12.8677 -7.5150 -7.5150 -2.4322 -2.4322 -1.4521 -1.4521 -1.1315 -1.1315 2.1791 2.1791 2.7497 2.7497 3.1009 3.1009 6.0764 6.0764 8.4680 8.4680 9.0995 9.0995 9.2072 9.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115 0.4039 ( 9121 PWs) bands (ev): -41.7927 -41.7927 -41.7913 -41.7913 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5451 -7.5451 -1.9984 -1.9984 -1.5418 -1.5418 -0.9320 -0.9320 2.4030 2.4030 2.7431 2.7431 3.0192 3.0192 6.7397 6.7397 7.9114 7.9114 9.3822 9.3822 10.0936 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115 0.6801 ( 9111 PWs) bands (ev): -41.7936 -41.7936 -41.7918 -41.7918 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5876 -7.5876 -1.6526 -1.6526 -1.3183 -1.3183 -0.6356 -0.6356 2.1866 2.1866 3.0359 3.0359 3.3479 3.3479 7.0138 7.0138 7.9719 7.9719 9.2977 9.2977 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115 0.9563 ( 9116 PWs) bands (ev): -41.7942 -41.7942 -41.7922 -41.7922 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6176 -7.6176 -1.7075 -1.7075 -0.7623 -0.7623 -0.4331 -0.4331 1.9077 1.9077 3.4678 3.4678 3.6190 3.6190 6.7798 6.7798 7.9457 7.9457 9.0772 9.0772 10.3093 10.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115-0.9771 ( 9127 PWs) bands (ev): -41.7942 -41.7942 -41.7923 -41.7923 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6182 -7.6182 -1.6988 -1.6988 -0.7620 -0.7620 -0.4344 -0.4344 1.8813 1.8813 3.4737 3.4737 3.6262 3.6262 6.8507 6.8507 7.8326 7.8326 9.0975 9.0975 10.3010 10.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115-0.7009 ( 9116 PWs) bands (ev): -41.7935 -41.7935 -41.7919 -41.7919 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5887 -7.5887 -1.6354 -1.6354 -1.3192 -1.3192 -0.6356 -0.6356 2.1387 2.1387 3.0519 3.0519 3.3466 3.3466 7.0571 7.0571 7.9037 7.9037 9.3347 9.3347 9.9633 9.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115-0.4247 ( 9119 PWs) bands (ev): -41.7926 -41.7926 -41.7915 -41.7915 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5462 -7.5462 -2.0006 -2.0006 -1.5286 -1.5286 -0.9307 -0.9307 2.4720 2.4720 2.6648 2.6648 3.0014 3.0014 6.6754 6.6754 7.9398 7.9398 9.3086 9.3086 10.3309 10.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6115-0.1485 ( 9114 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8677 -12.8677 -7.5154 -7.5154 -2.4329 -2.4329 -1.4488 -1.4488 -1.1303 -1.1303 2.2019 2.2019 2.7540 2.7540 3.0671 3.0671 6.0541 6.0541 8.3404 8.3404 9.0095 9.0095 9.5058 9.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665-0.0000 ( 9131 PWs) bands (ev): -41.7913 -41.7913 -41.7913 -41.7913 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2470 -2.2470 -1.6977 -1.6977 -1.3894 -1.3894 2.2292 2.2292 2.3975 2.3975 3.1815 3.1815 6.6183 6.6183 8.0576 8.0576 8.9238 8.9238 10.1208 10.1208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665 0.2762 ( 9123 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5160 -7.5160 -2.2145 -2.2145 -1.5162 -1.5162 -1.3512 -1.3512 2.2868 2.2868 2.5625 2.5625 3.0225 3.0225 6.8123 6.8123 7.7041 7.7041 9.6333 9.6333 9.9747 9.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665 0.5524 ( 9122 PWs) bands (ev): -41.7926 -41.7926 -41.7914 -41.7914 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5461 -7.5461 -2.0009 -2.0009 -1.5256 -1.5256 -0.9290 -0.9290 2.5036 2.5036 2.5934 2.5934 2.9976 2.9976 6.7820 6.7820 7.9983 7.9983 9.2517 9.2517 10.4650 10.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665 0.8286 ( 9115 PWs) bands (ev): -41.7933 -41.7933 -41.7918 -41.7918 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5762 -7.5762 -1.6716 -1.6716 -1.5222 -1.5222 -0.6390 -0.6390 2.2677 2.2677 2.8485 2.8485 3.2773 3.2773 6.8124 6.8124 8.1819 8.1819 9.0055 9.0055 10.3589 10.3589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665-1.1048 ( 9116 PWs) bands (ev): -41.7935 -41.7935 -41.7919 -41.7919 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5887 -7.5887 -1.6354 -1.6354 -1.3192 -1.3192 -0.6356 -0.6356 2.1387 2.1387 3.0519 3.0519 3.3466 3.3466 7.0571 7.0571 7.9037 7.9037 9.3347 9.3347 9.9633 9.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665-0.8286 ( 9115 PWs) bands (ev): -41.7933 -41.7933 -41.7918 -41.7918 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5762 -7.5762 -1.6716 -1.6716 -1.5222 -1.5222 -0.6390 -0.6390 2.2677 2.2677 2.8485 2.8485 3.2773 3.2773 6.8124 6.8124 8.1819 8.1819 9.0055 9.0055 10.3589 10.3589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665-0.5524 ( 9122 PWs) bands (ev): -41.7926 -41.7926 -41.7914 -41.7914 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5461 -7.5461 -2.0009 -2.0009 -1.5256 -1.5256 -0.9290 -0.9290 2.5036 2.5036 2.5934 2.5934 2.9975 2.9975 6.7820 6.7820 7.9983 7.9983 9.2517 9.2517 10.4650 10.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3665-0.2762 ( 9123 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5160 -7.5160 -2.2145 -2.2145 -1.5162 -1.5162 -1.3512 -1.3512 2.2868 2.2868 2.5625 2.5625 3.0225 3.0225 6.8123 6.8123 7.7041 7.7041 9.6333 9.6333 9.9747 9.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216-0.1277 ( 9127 PWs) bands (ev): -41.7916 -41.7916 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2435 -2.2435 -1.6957 -1.6957 -1.3765 -1.3765 2.0889 2.0889 2.4269 2.4269 3.1573 3.1573 7.3825 7.3825 7.7037 7.7037 8.9505 8.9505 10.1562 10.1562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216 0.1485 ( 9133 PWs) bands (ev): -41.7916 -41.7916 -41.7911 -41.7911 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2450 -2.2450 -1.6967 -1.6967 -1.3817 -1.3817 2.1414 2.1414 2.4180 2.4180 3.1693 3.1693 7.0061 7.0061 7.7880 7.7880 9.2007 9.2007 10.1343 10.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216 0.4247 ( 9130 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4316 -2.4316 -1.4389 -1.4389 -1.1275 -1.1275 2.1473 2.1473 2.7462 2.7462 3.0321 3.0321 6.2892 6.2892 8.2427 8.2427 8.9476 8.9476 9.8237 9.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216 0.7009 ( 9122 PWs) bands (ev): -41.7923 -41.7923 -41.7914 -41.7914 -40.6273 -40.6273 -40.4977 -40.4977 -12.9248 -12.9248 -7.5333 -7.5333 -2.3104 -2.3104 -1.4849 -1.4849 -0.8275 -0.8275 2.2989 2.2989 2.8082 2.8082 2.9873 2.9873 6.1441 6.1441 8.3789 8.3789 8.6546 8.6546 10.3760 10.3761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216-1.2325 ( 9119 PWs) bands (ev): -41.7926 -41.7926 -41.7915 -41.7915 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5462 -7.5462 -2.0006 -2.0006 -1.5286 -1.5286 -0.9307 -0.9307 2.4720 2.4720 2.6648 2.6648 3.0014 3.0014 6.6754 6.6754 7.9398 7.9398 9.3086 9.3086 10.3309 10.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216-0.9563 ( 9122 PWs) bands (ev): -41.7926 -41.7926 -41.7914 -41.7914 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5461 -7.5461 -2.0009 -2.0009 -1.5256 -1.5256 -0.9290 -0.9290 2.5036 2.5036 2.5934 2.5934 2.9976 2.9976 6.7820 6.7820 7.9983 7.9983 9.2517 9.2517 10.4650 10.4650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216-0.6801 ( 9131 PWs) bands (ev): -41.7924 -41.7924 -41.7912 -41.7912 -40.6273 -40.6273 -40.4977 -40.4977 -12.9248 -12.9248 -7.5332 -7.5332 -2.3087 -2.3087 -1.4771 -1.4771 -0.8238 -0.8238 2.2238 2.2238 2.7896 2.7896 2.9671 2.9671 6.4453 6.4453 8.3007 8.3007 8.7546 8.7546 10.3114 10.3114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1216-0.4039 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4289 -2.4289 -1.4278 -1.4278 -1.1249 -1.1249 2.0539 2.0539 2.7312 2.7312 3.0144 3.0144 6.7366 6.7366 8.1066 8.1066 8.9173 8.9173 9.8892 9.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767-0.2554 ( 9132 PWs) bands (ev): -41.7922 -41.7922 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5150 -7.5150 -2.4257 -2.4257 -1.4255 -1.4255 -1.1251 -1.1251 1.9621 1.9621 2.7099 2.7099 3.0553 3.0553 7.3025 7.3025 7.9682 7.9682 8.8884 8.8884 9.4565 9.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767 0.0208 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5150 -7.5150 -2.2110 -2.2110 -1.5033 -1.5033 -1.3612 -1.3612 2.1475 2.1475 2.5318 2.5318 3.0908 3.0908 7.2790 7.2790 8.2848 8.2848 8.7806 8.7806 10.0046 10.0046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767 0.2970 ( 9112 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8676 -12.8676 -7.5148 -7.5148 -2.4297 -2.4297 -1.4468 -1.4468 -1.1304 -1.1304 2.0968 2.0968 2.7343 2.7343 3.1116 3.1116 6.3428 6.3428 8.5830 8.5830 8.9548 8.9548 9.2471 9.2471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767 0.5732 ( 9124 PWs) bands (ev): -41.7918 -41.7918 -41.7912 -41.7912 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5147 -7.5147 -2.5764 -2.5764 -1.4480 -1.4480 -0.9024 -0.9024 2.0923 2.0923 2.8827 2.8827 3.1145 3.1145 5.7732 5.7732 8.4502 8.4502 8.6751 8.6751 9.7940 9.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767-1.3602 ( 9114 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8677 -12.8677 -7.5154 -7.5154 -2.4329 -2.4329 -1.4488 -1.4488 -1.1303 -1.1303 2.2019 2.2019 2.7540 2.7540 3.0671 3.0671 6.0541 6.0541 8.3404 8.3404 9.0095 9.0095 9.5058 9.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767-1.0840 ( 9123 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5160 -7.5160 -2.2145 -2.2145 -1.5162 -1.5162 -1.3512 -1.3512 2.2868 2.2868 2.5625 2.5625 3.0225 3.0225 6.8123 6.8123 7.7041 7.7041 9.6333 9.6333 9.9747 9.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767-0.8078 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7911 -41.7911 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5157 -7.5157 -2.4289 -2.4289 -1.4278 -1.4278 -1.1249 -1.1249 2.0539 2.0539 2.7312 2.7312 3.0144 3.0144 6.7366 6.7366 8.1066 8.1066 8.9173 8.9173 9.8892 9.8892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8767-0.5316 ( 9126 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8671 -12.8671 -7.5151 -7.5151 -2.5705 -2.5705 -1.4167 -1.4167 -0.8947 -0.8947 1.8905 1.8905 2.8418 2.8418 3.0353 3.0353 6.7266 6.7266 7.9757 7.9757 8.8504 8.8504 9.5306 9.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8424 0.5108 ( 9132 PWs) bands (ev): -41.7921 -41.7921 -41.7909 -41.7909 -40.6063 -40.6063 -40.5184 -40.5184 -12.8671 -12.8671 -7.5152 -7.5152 -2.5693 -2.5693 -1.4100 -1.4100 -0.8931 -0.8931 1.8521 1.8521 2.8335 2.8335 3.0199 3.0199 7.3350 7.3350 7.3964 7.3964 8.8473 8.8473 9.7884 9.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8424 0.7870 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5154 -7.5154 -2.4265 -2.4265 -1.4222 -1.4222 -1.1240 -1.1240 1.9796 1.9796 2.7162 2.7162 3.0235 3.0235 7.3154 7.3154 7.8042 7.8042 8.9261 8.9261 9.6492 9.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8424 1.0632 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5155 -7.5155 -2.2128 -2.2128 -1.5098 -1.5098 -1.3563 -1.3563 2.2141 2.2141 2.5487 2.5487 3.0566 3.0566 7.0213 7.0213 7.9663 7.9663 9.1719 9.1719 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8424 1.3394 ( 9109 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8677 -12.8677 -7.5150 -7.5150 -2.4322 -2.4322 -1.4521 -1.4521 -1.1315 -1.1315 2.1791 2.1791 2.7497 2.7497 3.1009 3.1009 6.0764 6.0764 8.4680 8.4680 9.0995 9.0995 9.2072 9.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8424-0.5940 ( 9128 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5146 -7.5146 -2.5776 -2.5776 -1.4543 -1.4543 -0.9040 -0.9040 2.1382 2.1382 2.8912 2.8912 3.1324 3.1324 5.6286 5.6286 8.4151 8.4151 8.6657 8.6657 9.9822 9.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873 0.3831 ( 9128 PWs) bands (ev): -41.7921 -41.7921 -41.7910 -41.7910 -40.6063 -40.6063 -40.5184 -40.5184 -12.8676 -12.8676 -7.5154 -7.5154 -2.4265 -2.4265 -1.4222 -1.4222 -1.1240 -1.1240 1.9796 1.9796 2.7162 2.7162 3.0235 3.0235 7.3154 7.3154 7.8042 7.8042 8.9261 8.9261 9.6492 9.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873 0.6593 ( 9126 PWs) bands (ev): -41.7926 -41.7926 -41.7911 -41.7911 -40.6273 -40.6273 -40.4977 -40.4977 -12.9247 -12.9247 -7.5325 -7.5325 -2.3055 -2.3055 -1.4790 -1.4790 -0.8211 -0.8211 2.1245 2.1245 2.8223 2.8223 2.9530 2.9530 6.9071 6.9071 7.9812 7.9812 8.9279 8.9279 10.1560 10.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873 0.9355 ( 9129 PWs) bands (ev): -41.7928 -41.7928 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5449 -7.5449 -1.9991 -1.9991 -1.5347 -1.5347 -0.9279 -0.9279 2.4265 2.4265 2.6251 2.6251 3.0085 3.0085 7.0351 7.0351 8.0259 8.0259 9.2486 9.2486 10.1772 10.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873 1.2117 ( 9121 PWs) bands (ev): -41.7927 -41.7927 -41.7913 -41.7913 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5451 -7.5451 -1.9984 -1.9984 -1.5418 -1.5418 -0.9320 -0.9320 2.4030 2.4030 2.7431 2.7431 3.0192 3.0192 6.7397 6.7397 7.9114 7.9114 9.3822 9.3822 10.0936 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873-0.7217 ( 9118 PWs) bands (ev): -41.7923 -41.7923 -41.7913 -41.7913 -40.6273 -40.6273 -40.4976 -40.4976 -12.9248 -12.9248 -7.5327 -7.5327 -2.3098 -2.3098 -1.4976 -1.4976 -0.8300 -0.8300 2.2884 2.2884 2.8834 2.8834 3.0015 3.0015 6.0613 6.0613 8.2333 8.2333 8.7385 8.7386 10.3387 10.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873-0.4455 ( 9114 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8677 -12.8677 -7.5154 -7.5154 -2.4329 -2.4329 -1.4488 -1.4488 -1.1303 -1.1303 2.2019 2.2019 2.7540 2.7540 3.0671 3.0671 6.0541 6.0541 8.3404 8.3404 9.0095 9.0095 9.5058 9.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873-0.1693 ( 9124 PWs) bands (ev): -41.7915 -41.7915 -41.7912 -41.7912 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2464 -2.2464 -1.6974 -1.6974 -1.3871 -1.3871 2.2009 2.2009 2.4055 2.4055 3.1785 3.1785 6.7220 6.7220 7.9457 7.9457 9.0798 9.0798 10.1247 10.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0873 0.1069 ( 9128 PWs) bands (ev): -41.7917 -41.7917 -41.7910 -41.7910 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5036 -7.5036 -2.2429 -2.2429 -1.6952 -1.6952 -1.3744 -1.3744 2.0685 2.0685 2.4303 2.4303 3.1514 3.1514 7.6085 7.6085 7.6822 7.6822 8.7292 8.7292 10.1807 10.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322 0.2554 ( 9122 PWs) bands (ev): -41.7920 -41.7920 -41.7910 -41.7910 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5155 -7.5155 -2.2128 -2.2128 -1.5098 -1.5098 -1.3563 -1.3563 2.2141 2.2141 2.5487 2.5487 3.0566 3.0566 7.0213 7.0213 7.9663 7.9663 9.1719 9.1719 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322 0.5316 ( 9129 PWs) bands (ev): -41.7928 -41.7928 -41.7912 -41.7912 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5449 -7.5449 -1.9991 -1.9991 -1.5347 -1.5347 -0.9279 -0.9279 2.4265 2.4265 2.6251 2.6251 3.0085 3.0085 7.0351 7.0351 8.0259 8.0259 9.2486 9.2486 10.1772 10.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322 0.8078 ( 9119 PWs) bands (ev): -41.7934 -41.7934 -41.7916 -41.7916 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5747 -7.5747 -1.6863 -1.6863 -1.5258 -1.5258 -0.6366 -0.6366 2.3509 2.3509 2.7777 2.7777 3.2645 3.2645 6.8515 6.8515 8.3861 8.3861 8.9470 8.9470 10.4300 10.4300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322 1.0840 ( 9111 PWs) bands (ev): -41.7936 -41.7936 -41.7918 -41.7918 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5876 -7.5876 -1.6526 -1.6526 -1.3183 -1.3183 -0.6356 -0.6356 2.1866 2.1866 3.0359 3.0359 3.3479 3.3479 7.0138 7.0138 7.9719 7.9719 9.2977 9.2977 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322-0.8494 ( 9111 PWs) bands (ev): -41.7933 -41.7933 -41.7917 -41.7917 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5758 -7.5758 -1.6686 -1.6686 -1.5326 -1.5326 -0.6415 -0.6415 2.2546 2.2546 2.8976 2.8976 3.2914 3.2914 6.8431 6.8431 7.9146 7.9146 9.0982 9.0982 10.2678 10.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322-0.5732 ( 9119 PWs) bands (ev): -41.7926 -41.7926 -41.7915 -41.7915 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5462 -7.5462 -2.0006 -2.0006 -1.5286 -1.5286 -0.9307 -0.9307 2.4720 2.4720 2.6648 2.6648 3.0014 3.0014 6.6754 6.6754 7.9398 7.9398 9.3086 9.3086 10.3309 10.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322-0.2970 ( 9140 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5183 -40.5183 -12.8681 -12.8681 -7.5162 -7.5162 -2.2152 -2.2152 -1.5189 -1.5189 -1.3490 -1.3490 2.3196 2.3196 2.5666 2.5666 3.0084 3.0084 6.7337 6.7337 7.6065 7.6065 9.9177 9.9177 9.9686 9.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3322-0.0208 ( 9124 PWs) bands (ev): -41.7915 -41.7915 -41.7912 -41.7912 -40.5804 -40.5804 -40.5440 -40.5440 -12.8269 -12.8269 -7.5035 -7.5035 -2.2464 -2.2464 -1.6974 -1.6974 -1.3871 -1.3871 2.2009 2.2009 2.4055 2.4055 3.1785 3.1785 6.7220 6.7220 7.9457 7.9457 9.0798 9.0798 10.1247 10.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771 0.1277 ( 9109 PWs) bands (ev): -41.7919 -41.7919 -41.7912 -41.7912 -40.6063 -40.6063 -40.5183 -40.5183 -12.8677 -12.8677 -7.5150 -7.5150 -2.4322 -2.4322 -1.4521 -1.4521 -1.1315 -1.1315 2.1791 2.1791 2.7497 2.7497 3.1009 3.1009 6.0764 6.0764 8.4680 8.4680 9.0995 9.0995 9.2072 9.2072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771 0.4039 ( 9121 PWs) bands (ev): -41.7927 -41.7927 -41.7913 -41.7913 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5451 -7.5451 -1.9984 -1.9984 -1.5418 -1.5418 -0.9320 -0.9320 2.4030 2.4030 2.7431 2.7431 3.0192 3.0192 6.7397 6.7397 7.9114 7.9114 9.3822 9.3822 10.0936 10.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771 0.6801 ( 9111 PWs) bands (ev): -41.7936 -41.7936 -41.7918 -41.7918 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5876 -7.5876 -1.6526 -1.6526 -1.3183 -1.3183 -0.6356 -0.6356 2.1866 2.1866 3.0359 3.0359 3.3479 3.3479 7.0138 7.0138 7.9719 7.9719 9.2977 9.2977 9.9883 9.9883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771 0.9563 ( 9116 PWs) bands (ev): -41.7942 -41.7942 -41.7922 -41.7922 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6176 -7.6176 -1.7075 -1.7075 -0.7623 -0.7623 -0.4331 -0.4331 1.9077 1.9077 3.4678 3.4678 3.6190 3.6190 6.7798 6.7798 7.9457 7.9457 9.0772 9.0772 10.3093 10.3093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771-0.9771 ( 9127 PWs) bands (ev): -41.7942 -41.7942 -41.7923 -41.7923 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6182 -7.6182 -1.6988 -1.6988 -0.7620 -0.7620 -0.4344 -0.4344 1.8813 1.8813 3.4737 3.4737 3.6262 3.6262 6.8507 6.8507 7.8326 7.8326 9.0975 9.0975 10.3010 10.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771-0.7009 ( 9116 PWs) bands (ev): -41.7935 -41.7935 -41.7919 -41.7919 -40.6692 -40.6692 -40.4567 -40.4567 -13.0955 -13.0955 -7.5887 -7.5887 -1.6354 -1.6354 -1.3192 -1.3192 -0.6356 -0.6356 2.1387 2.1387 3.0519 3.0519 3.3466 3.3466 7.0571 7.0571 7.9037 7.9037 9.3347 9.3347 9.9633 9.9633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771-0.4247 ( 9119 PWs) bands (ev): -41.7926 -41.7926 -41.7915 -41.7915 -40.6388 -40.6388 -40.4864 -40.4864 -12.9648 -12.9648 -7.5462 -7.5462 -2.0006 -2.0006 -1.5286 -1.5286 -0.9307 -0.9307 2.4720 2.4720 2.6648 2.6648 3.0014 3.0014 6.6754 6.6754 7.9398 7.9398 9.3086 9.3086 10.3309 10.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.5771-0.1485 ( 9114 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8677 -12.8677 -7.5154 -7.5154 -2.4329 -2.4329 -1.4488 -1.4488 -1.1303 -1.1303 2.2019 2.2019 2.7540 2.7540 3.0671 3.0671 6.0541 6.0541 8.3404 8.3404 9.0095 9.0095 9.5058 9.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1372 1.0216 ( 9128 PWs) bands (ev): -41.7918 -41.7918 -41.7913 -41.7913 -40.6063 -40.6063 -40.5184 -40.5184 -12.8672 -12.8672 -7.5146 -7.5146 -2.5776 -2.5776 -1.4543 -1.4543 -0.9040 -0.9040 2.1382 2.1382 2.8912 2.8912 3.1324 3.1324 5.6286 5.6286 8.4151 8.4151 8.6657 8.6657 9.9822 9.9822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1372 1.2978 ( 9118 PWs) bands (ev): -41.7923 -41.7923 -41.7913 -41.7913 -40.6273 -40.6273 -40.4976 -40.4976 -12.9248 -12.9248 -7.5327 -7.5327 -2.3098 -2.3098 -1.4976 -1.4976 -0.8300 -0.8300 2.2884 2.2884 2.8834 2.8834 3.0015 3.0015 6.0613 6.0613 8.2333 8.2333 8.7385 8.7386 10.3387 10.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1372 1.5740 ( 9111 PWs) bands (ev): -41.7933 -41.7933 -41.7917 -41.7917 -40.6612 -40.6612 -40.4644 -40.4644 -13.0579 -13.0579 -7.5758 -7.5758 -1.6686 -1.6686 -1.5326 -1.5326 -0.6415 -0.6415 2.2546 2.2546 2.8976 2.8976 3.2914 3.2914 6.8431 6.8431 7.9146 7.9146 9.0982 9.0982 10.2678 10.2678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1372 1.8502 ( 9127 PWs) bands (ev): -41.7942 -41.7942 -41.7923 -41.7923 -40.6863 -40.6863 -40.4400 -40.4400 -13.1837 -13.1837 -7.6182 -7.6182 -1.6988 -1.6988 -0.7620 -0.7620 -0.4344 -0.4344 1.8813 1.8813 3.4737 3.4737 3.6262 3.6262 6.8507 6.8507 7.8326 7.8326 9.0975 9.0975 10.3010 10.3010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1372-0.0832 ( 9148 PWs) bands (ev): -41.7945 -41.7945 -41.7925 -41.7925 -40.6954 -40.6954 -40.4313 -40.4313 -13.2338 -13.2338 -7.6355 -7.6355 -1.7316 -1.7316 -0.3923 -0.3923 -0.3073 -0.3073 1.7288 1.7288 3.7775 3.7775 3.7873 3.7873 6.5525 6.5525 7.7210 7.7210 9.0790 9.0790 10.5955 10.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8870 ev ! total energy = -114.88952334 Ry Harris-Foulkes estimate = -114.88952335 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.03026559 Ry hartree contribution = 27.00455600 Ry xc contribution = -31.36675671 Ry ewald contribution = -63.49705703 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Li4NCl.save init_run : 35.71s CPU 36.09s WALL ( 1 calls) electrons : 663.04s CPU 673.30s WALL ( 1 calls) Called by init_run: wfcinit : 35.12s CPU 35.38s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 555.77s CPU 565.43s WALL ( 10 calls) sum_band : 106.55s CPU 106.98s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.15s WALL ( 11 calls) newd : 0.49s CPU 0.52s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.30s CPU 1.46s WALL ( 5460 calls) cegterg : 543.18s CPU 545.49s WALL ( 2600 calls) Called by sum_band: sum_band:bec : 3.83s CPU 3.90s WALL ( 2600 calls) addusdens : 0.42s CPU 0.42s WALL ( 10 calls) Called by *egterg: h_psi : 516.16s CPU 518.40s WALL ( 11570 calls) s_psi : 4.95s CPU 5.01s WALL ( 11570 calls) g_psi : 0.34s CPU 0.43s WALL ( 8710 calls) cdiaghg : 33.00s CPU 33.21s WALL ( 11310 calls) cegterg:over : 5.86s CPU 5.77s WALL ( 8710 calls) cegterg:upda : 6.99s CPU 6.92s WALL ( 8710 calls) cegterg:last : 1.83s CPU 1.78s WALL ( 2600 calls) cdiaghg:chol : 2.20s CPU 2.16s WALL ( 11310 calls) cdiaghg:inve : 0.43s CPU 0.46s WALL ( 11310 calls) cdiaghg:para : 2.36s CPU 2.23s WALL ( 22620 calls) Called by h_psi: h_psi:vloc : 501.67s CPU 503.60s WALL ( 11570 calls) h_psi:vnl : 13.86s CPU 14.22s WALL ( 11570 calls) add_vuspsi : 6.08s CPU 6.23s WALL ( 11570 calls) General routines calbec : 10.30s CPU 10.49s WALL ( 14170 calls) fft : 0.17s CPU 0.18s WALL ( 205 calls) fftw : 560.84s CPU 562.95s WALL ( 1064360 calls) Parallel routines fft_scatter : 101.08s CPU 101.36s WALL ( 1064565 calls) PWSCF : 11m52.54s CPU 12m12.28s WALL This run was terminated on: 17:15:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=