Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:16 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Atomic positions and unit cell read from directory: ./GeH3Cl.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 35 28 8 1767 1301 202 Max 36 29 9 1771 1325 207 Sum 1265 1043 295 63671 47315 7343 bravais-lattice index = 14 lattice parameter (alat) = 8.5542 a.u. unit-cell volume = 1123.5754 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.554244 celldm(2)= 1.000000 celldm(3)= 1.851896 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.246036 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.246036 0.969261 0.000000 ) a(3) = ( 0.000000 0.000000 1.851896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.253838 -0.000000 ) b(2) = ( 0.000000 1.031714 -0.000000 ) b(3) = ( 0.000000 0.000000 0.539987 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 348 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 2) = ( 0.0087233 0.0112143 -0.0000000), wk = 0.0028736 k( 3) = ( 0.0174466 0.0224286 -0.0000000), wk = 0.0028736 k( 4) = ( 0.0261700 0.0336429 -0.0000000), wk = 0.0028736 k( 5) = ( 0.0348933 0.0448571 -0.0000000), wk = 0.0028736 k( 6) = ( 0.0436166 0.0560714 -0.0000000), wk = 0.0028736 k( 7) = ( 0.0523399 0.0672857 -0.0000000), wk = 0.0028736 k( 8) = ( 0.0610632 0.0785000 -0.0000000), wk = 0.0028736 k( 9) = ( 0.0697866 0.0897143 -0.0000000), wk = 0.0028736 k( 10) = ( 0.0785099 0.1009286 -0.0000000), wk = 0.0028736 k( 11) = ( 0.0872332 0.1121428 -0.0000000), wk = 0.0028736 k( 12) = ( 0.0959565 0.1233571 -0.0000000), wk = 0.0028736 k( 13) = ( 0.1046798 0.1345714 -0.0000000), wk = 0.0028736 k( 14) = ( 0.1134031 0.1457857 -0.0000000), wk = 0.0028736 k( 15) = ( 0.1221265 0.1570000 -0.0000000), wk = 0.0028736 k( 16) = ( 0.1308498 0.1682142 -0.0000000), wk = 0.0028736 k( 17) = ( 0.1395731 0.1794285 -0.0000000), wk = 0.0028736 k( 18) = ( 0.1482964 0.1906428 -0.0000000), wk = 0.0028736 k( 19) = ( 0.1570197 0.2018571 -0.0000000), wk = 0.0028736 k( 20) = ( 0.1657431 0.2130714 -0.0000000), wk = 0.0028736 k( 21) = ( 0.1744664 0.2242857 -0.0000000), wk = 0.0028736 k( 22) = ( 0.1831897 0.2354999 -0.0000000), wk = 0.0028736 k( 23) = ( 0.1919130 0.2467142 -0.0000000), wk = 0.0028736 k( 24) = ( 0.2006363 0.2579285 -0.0000000), wk = 0.0028736 k( 25) = ( 0.2093597 0.2691428 -0.0000000), wk = 0.0028736 k( 26) = ( 0.2180830 0.2803571 -0.0000000), wk = 0.0028736 k( 27) = ( 0.2268063 0.2915714 -0.0000000), wk = 0.0028736 k( 28) = ( 0.2355296 0.3027857 -0.0000000), wk = 0.0028736 k( 29) = ( 0.2442529 0.3139999 -0.0000000), wk = 0.0028736 k( 30) = ( 0.2529763 0.3252142 -0.0000000), wk = 0.0028736 k( 31) = ( 0.2616996 0.3364285 -0.0000000), wk = 0.0028736 k( 32) = ( 0.2704229 0.3476428 -0.0000000), wk = 0.0028736 k( 33) = ( 0.2791462 0.3588571 -0.0000000), wk = 0.0028736 k( 34) = ( 0.2878695 0.3700713 -0.0000000), wk = 0.0028736 k( 35) = ( 0.2965928 0.3812856 -0.0000000), wk = 0.0028736 k( 36) = ( 0.3053162 0.3924999 -0.0000000), wk = 0.0028736 k( 37) = ( 0.3140395 0.4037142 -0.0000000), wk = 0.0028736 k( 38) = ( 0.3227628 0.4149285 -0.0000000), wk = 0.0028736 k( 39) = ( 0.3314861 0.4261428 -0.0000000), wk = 0.0028736 k( 40) = ( 0.3402094 0.4373570 -0.0000000), wk = 0.0028736 k( 41) = ( 0.3489328 0.4485713 -0.0000000), wk = 0.0028736 k( 42) = ( 0.3576561 0.4597856 -0.0000000), wk = 0.0028736 k( 43) = ( 0.3663794 0.4709999 -0.0000000), wk = 0.0028736 k( 44) = ( 0.3751027 0.4822142 -0.0000000), wk = 0.0028736 k( 45) = ( 0.3838260 0.4934285 -0.0000000), wk = 0.0028736 k( 46) = ( 0.3925494 0.5046428 -0.0000000), wk = 0.0028736 k( 47) = ( 0.4012727 0.5158570 -0.0000000), wk = 0.0028736 k( 48) = ( 0.4012727 0.5158570 -0.0000000), wk = 0.0028736 k( 49) = ( 0.3869415 0.5158570 -0.0000000), wk = 0.0028736 k( 50) = ( 0.3726103 0.5158570 -0.0000000), wk = 0.0028736 k( 51) = ( 0.3582792 0.5158570 -0.0000000), wk = 0.0028736 k( 52) = ( 0.3439480 0.5158570 -0.0000000), wk = 0.0028736 k( 53) = ( 0.3296168 0.5158570 -0.0000000), wk = 0.0028736 k( 54) = ( 0.3152857 0.5158570 -0.0000000), wk = 0.0028736 k( 55) = ( 0.3009545 0.5158570 -0.0000000), wk = 0.0028736 k( 56) = ( 0.2866233 0.5158570 -0.0000000), wk = 0.0028736 k( 57) = ( 0.2722922 0.5158570 -0.0000000), wk = 0.0028736 k( 58) = ( 0.2579610 0.5158570 -0.0000000), wk = 0.0028736 k( 59) = ( 0.2436298 0.5158570 -0.0000000), wk = 0.0028736 k( 60) = ( 0.2292987 0.5158570 -0.0000000), wk = 0.0028736 k( 61) = ( 0.2149675 0.5158570 -0.0000000), wk = 0.0028736 k( 62) = ( 0.2006363 0.5158570 -0.0000000), wk = 0.0028736 k( 63) = ( 0.1863052 0.5158570 -0.0000000), wk = 0.0028736 k( 64) = ( 0.1719740 0.5158570 -0.0000000), wk = 0.0028736 k( 65) = ( 0.1576428 0.5158570 -0.0000000), wk = 0.0028736 k( 66) = ( 0.1433117 0.5158570 -0.0000000), wk = 0.0028736 k( 67) = ( 0.1289805 0.5158570 -0.0000000), wk = 0.0028736 k( 68) = ( 0.1146493 0.5158570 -0.0000000), wk = 0.0028736 k( 69) = ( 0.1003182 0.5158570 -0.0000000), wk = 0.0028736 k( 70) = ( 0.0859870 0.5158570 -0.0000000), wk = 0.0028736 k( 71) = ( 0.0716558 0.5158570 -0.0000000), wk = 0.0028736 k( 72) = ( 0.0573247 0.5158570 -0.0000000), wk = 0.0028736 k( 73) = ( 0.0429935 0.5158570 -0.0000000), wk = 0.0028736 k( 74) = ( 0.0286623 0.5158570 -0.0000000), wk = 0.0028736 k( 75) = ( 0.0143312 0.5158570 -0.0000000), wk = 0.0028736 k( 76) = ( 0.0000000 0.5158570 -0.0000000), wk = 0.0028736 k( 77) = ( 0.0000000 0.5158570 -0.0000000), wk = 0.0028736 k( 78) = ( 0.0000000 0.5158570 0.0142102), wk = 0.0028736 k( 79) = ( 0.0000000 0.5158570 0.0284204), wk = 0.0028736 k( 80) = ( 0.0000000 0.5158570 0.0426306), wk = 0.0028736 k( 81) = ( 0.0000000 0.5158570 0.0568407), wk = 0.0028736 k( 82) = ( 0.0000000 0.5158570 0.0710509), wk = 0.0028736 k( 83) = ( 0.0000000 0.5158570 0.0852611), wk = 0.0028736 k( 84) = ( 0.0000000 0.5158570 0.0994713), wk = 0.0028736 k( 85) = ( 0.0000000 0.5158570 0.1136815), wk = 0.0028736 k( 86) = ( 0.0000000 0.5158570 0.1278917), wk = 0.0028736 k( 87) = ( 0.0000000 0.5158570 0.1421018), wk = 0.0028736 k( 88) = ( 0.0000000 0.5158570 0.1563120), wk = 0.0028736 k( 89) = ( 0.0000000 0.5158570 0.1705222), wk = 0.0028736 k( 90) = ( 0.0000000 0.5158570 0.1847324), wk = 0.0028736 k( 91) = ( 0.0000000 0.5158570 0.1989426), wk = 0.0028736 k( 92) = ( 0.0000000 0.5158570 0.2131528), wk = 0.0028736 k( 93) = ( 0.0000000 0.5158570 0.2273630), wk = 0.0028736 k( 94) = ( 0.0000000 0.5158570 0.2415731), wk = 0.0028736 k( 95) = ( 0.0000000 0.5158570 0.2557833), wk = 0.0028736 k( 96) = ( 0.0000000 0.5158570 0.2699935), wk = 0.0028736 k( 97) = ( 0.0000000 0.5158570 0.2699935), wk = 0.0028736 k( 98) = ( 0.0143312 0.5158570 0.2699935), wk = 0.0028736 k( 99) = ( 0.0286623 0.5158570 0.2699935), wk = 0.0028736 k( 100) = ( 0.0429935 0.5158570 0.2699935), wk = 0.0028736 k( 101) = ( 0.0573247 0.5158570 0.2699935), wk = 0.0028736 k( 102) = ( 0.0716558 0.5158570 0.2699935), wk = 0.0028736 k( 103) = ( 0.0859870 0.5158570 0.2699935), wk = 0.0028736 k( 104) = ( 0.1003182 0.5158570 0.2699935), wk = 0.0028736 k( 105) = ( 0.1146493 0.5158570 0.2699935), wk = 0.0028736 k( 106) = ( 0.1289805 0.5158570 0.2699935), wk = 0.0028736 k( 107) = ( 0.1433117 0.5158570 0.2699935), wk = 0.0028736 k( 108) = ( 0.1576428 0.5158570 0.2699935), wk = 0.0028736 k( 109) = ( 0.1719740 0.5158570 0.2699935), wk = 0.0028736 k( 110) = ( 0.1863052 0.5158570 0.2699935), wk = 0.0028736 k( 111) = ( 0.2006363 0.5158570 0.2699935), wk = 0.0028736 k( 112) = ( 0.2149675 0.5158570 0.2699935), wk = 0.0028736 k( 113) = ( 0.2292987 0.5158570 0.2699935), wk = 0.0028736 k( 114) = ( 0.2436298 0.5158570 0.2699935), wk = 0.0028736 k( 115) = ( 0.2579610 0.5158570 0.2699935), wk = 0.0028736 k( 116) = ( 0.2722922 0.5158570 0.2699935), wk = 0.0028736 k( 117) = ( 0.2866233 0.5158570 0.2699935), wk = 0.0028736 k( 118) = ( 0.3009545 0.5158570 0.2699935), wk = 0.0028736 k( 119) = ( 0.3152857 0.5158570 0.2699935), wk = 0.0028736 k( 120) = ( 0.3296168 0.5158570 0.2699935), wk = 0.0028736 k( 121) = ( 0.3439480 0.5158570 0.2699935), wk = 0.0028736 k( 122) = ( 0.3582792 0.5158570 0.2699935), wk = 0.0028736 k( 123) = ( 0.3726103 0.5158570 0.2699935), wk = 0.0028736 k( 124) = ( 0.3869415 0.5158570 0.2699935), wk = 0.0028736 k( 125) = ( 0.4012727 0.5158570 0.2699935), wk = 0.0028736 k( 126) = ( 0.4012727 0.5158570 0.2699935), wk = 0.0028736 k( 127) = ( 0.3925494 0.5046428 0.2699935), wk = 0.0028736 k( 128) = ( 0.3838260 0.4934285 0.2699935), wk = 0.0028736 k( 129) = ( 0.3751027 0.4822142 0.2699935), wk = 0.0028736 k( 130) = ( 0.3663794 0.4709999 0.2699935), wk = 0.0028736 k( 131) = ( 0.3576561 0.4597856 0.2699935), wk = 0.0028736 k( 132) = ( 0.3489328 0.4485713 0.2699935), wk = 0.0028736 k( 133) = ( 0.3402094 0.4373570 0.2699935), wk = 0.0028736 k( 134) = ( 0.3314861 0.4261428 0.2699935), wk = 0.0028736 k( 135) = ( 0.3227628 0.4149285 0.2699935), wk = 0.0028736 k( 136) = ( 0.3140395 0.4037142 0.2699935), wk = 0.0028736 k( 137) = ( 0.3053162 0.3924999 0.2699935), wk = 0.0028736 k( 138) = ( 0.2965928 0.3812856 0.2699935), wk = 0.0028736 k( 139) = ( 0.2878695 0.3700713 0.2699935), wk = 0.0028736 k( 140) = ( 0.2791462 0.3588571 0.2699935), wk = 0.0028736 k( 141) = ( 0.2704229 0.3476428 0.2699935), wk = 0.0028736 k( 142) = ( 0.2616996 0.3364285 0.2699935), wk = 0.0028736 k( 143) = ( 0.2529763 0.3252142 0.2699935), wk = 0.0028736 k( 144) = ( 0.2442529 0.3139999 0.2699935), wk = 0.0028736 k( 145) = ( 0.2355296 0.3027857 0.2699935), wk = 0.0028736 k( 146) = ( 0.2268063 0.2915714 0.2699935), wk = 0.0028736 k( 147) = ( 0.2180830 0.2803571 0.2699935), wk = 0.0028736 k( 148) = ( 0.2093597 0.2691428 0.2699935), wk = 0.0028736 k( 149) = ( 0.2006363 0.2579285 0.2699935), wk = 0.0028736 k( 150) = ( 0.1919130 0.2467142 0.2699935), wk = 0.0028736 k( 151) = ( 0.1831897 0.2354999 0.2699935), wk = 0.0028736 k( 152) = ( 0.1744664 0.2242857 0.2699935), wk = 0.0028736 k( 153) = ( 0.1657431 0.2130714 0.2699935), wk = 0.0028736 k( 154) = ( 0.1570197 0.2018571 0.2699935), wk = 0.0028736 k( 155) = ( 0.1482964 0.1906428 0.2699935), wk = 0.0028736 k( 156) = ( 0.1395731 0.1794285 0.2699935), wk = 0.0028736 k( 157) = ( 0.1308498 0.1682142 0.2699935), wk = 0.0028736 k( 158) = ( 0.1221265 0.1570000 0.2699935), wk = 0.0028736 k( 159) = ( 0.1134031 0.1457857 0.2699935), wk = 0.0028736 k( 160) = ( 0.1046798 0.1345714 0.2699935), wk = 0.0028736 k( 161) = ( 0.0959565 0.1233571 0.2699935), wk = 0.0028736 k( 162) = ( 0.0872332 0.1121428 0.2699935), wk = 0.0028736 k( 163) = ( 0.0785099 0.1009286 0.2699935), wk = 0.0028736 k( 164) = ( 0.0697866 0.0897143 0.2699935), wk = 0.0028736 k( 165) = ( 0.0610632 0.0785000 0.2699935), wk = 0.0028736 k( 166) = ( 0.0523399 0.0672857 0.2699935), wk = 0.0028736 k( 167) = ( 0.0436166 0.0560714 0.2699935), wk = 0.0028736 k( 168) = ( 0.0348933 0.0448571 0.2699935), wk = 0.0028736 k( 169) = ( 0.0261700 0.0336429 0.2699935), wk = 0.0028736 k( 170) = ( 0.0174466 0.0224286 0.2699935), wk = 0.0028736 k( 171) = ( 0.0087233 0.0112143 0.2699935), wk = 0.0028736 k( 172) = ( 0.0000000 0.0000000 0.2699935), wk = 0.0028736 k( 173) = ( 0.0000000 0.0000000 0.2699935), wk = 0.0028736 k( 174) = ( 0.0000000 0.0000000 0.2557833), wk = 0.0028736 k( 175) = ( 0.0000000 0.0000000 0.2415731), wk = 0.0028736 k( 176) = ( 0.0000000 0.0000000 0.2273630), wk = 0.0028736 k( 177) = ( 0.0000000 0.0000000 0.2131528), wk = 0.0028736 k( 178) = ( 0.0000000 0.0000000 0.1989426), wk = 0.0028736 k( 179) = ( 0.0000000 0.0000000 0.1847324), wk = 0.0028736 k( 180) = ( 0.0000000 0.0000000 0.1705222), wk = 0.0028736 k( 181) = ( 0.0000000 0.0000000 0.1563120), wk = 0.0028736 k( 182) = ( 0.0000000 0.0000000 0.1421018), wk = 0.0028736 k( 183) = ( 0.0000000 0.0000000 0.1278917), wk = 0.0028736 k( 184) = ( 0.0000000 0.0000000 0.1136815), wk = 0.0028736 k( 185) = ( 0.0000000 0.0000000 0.0994713), wk = 0.0028736 k( 186) = ( 0.0000000 0.0000000 0.0852611), wk = 0.0028736 k( 187) = ( 0.0000000 0.0000000 0.0710509), wk = 0.0028736 k( 188) = ( 0.0000000 0.0000000 0.0568407), wk = 0.0028736 k( 189) = ( 0.0000000 0.0000000 0.0426306), wk = 0.0028736 k( 190) = ( 0.0000000 0.0000000 0.0284204), wk = 0.0028736 k( 191) = ( 0.0000000 0.0000000 0.0142102), wk = 0.0028736 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 193) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 194) = ( -0.0113636 0.0088395 0.0000000), wk = 0.0028736 k( 195) = ( -0.0227273 0.0176790 0.0000000), wk = 0.0028736 k( 196) = ( -0.0340909 0.0265185 0.0000000), wk = 0.0028736 k( 197) = ( -0.0454546 0.0353580 0.0000000), wk = 0.0028736 k( 198) = ( -0.0568182 0.0441975 0.0000000), wk = 0.0028736 k( 199) = ( -0.0681818 0.0530370 0.0000000), wk = 0.0028736 k( 200) = ( -0.0795455 0.0618765 0.0000000), wk = 0.0028736 k( 201) = ( -0.0909091 0.0707160 0.0000000), wk = 0.0028736 k( 202) = ( -0.1022727 0.0795555 0.0000000), wk = 0.0028736 k( 203) = ( -0.1136364 0.0883950 0.0000000), wk = 0.0028736 k( 204) = ( -0.1250000 0.0972345 0.0000000), wk = 0.0028736 k( 205) = ( -0.1363636 0.1060740 0.0000000), wk = 0.0028736 k( 206) = ( -0.1477273 0.1149135 0.0000000), wk = 0.0028736 k( 207) = ( -0.1590909 0.1237530 0.0000000), wk = 0.0028736 k( 208) = ( -0.1704546 0.1325925 0.0000000), wk = 0.0028736 k( 209) = ( -0.1818182 0.1414320 0.0000000), wk = 0.0028736 k( 210) = ( -0.1931818 0.1502715 0.0000000), wk = 0.0028736 k( 211) = ( -0.2045454 0.1591109 0.0000000), wk = 0.0028736 k( 212) = ( -0.2159091 0.1679504 0.0000000), wk = 0.0028736 k( 213) = ( -0.2272727 0.1767899 0.0000000), wk = 0.0028736 k( 214) = ( -0.2386364 0.1856294 0.0000000), wk = 0.0028736 k( 215) = ( -0.2500000 0.1944689 0.0000000), wk = 0.0028736 k( 216) = ( -0.2613636 0.2033084 0.0000000), wk = 0.0028736 k( 217) = ( -0.2727273 0.2121479 0.0000000), wk = 0.0028736 k( 218) = ( -0.2840909 0.2209874 0.0000000), wk = 0.0028736 k( 219) = ( -0.2954545 0.2298269 0.0000000), wk = 0.0028736 k( 220) = ( -0.3068182 0.2386664 0.0000000), wk = 0.0028736 k( 221) = ( -0.3181818 0.2475059 0.0000000), wk = 0.0028736 k( 222) = ( -0.3295455 0.2563454 0.0000000), wk = 0.0028736 k( 223) = ( -0.3409091 0.2651849 0.0000000), wk = 0.0028736 k( 224) = ( -0.3522727 0.2740244 0.0000000), wk = 0.0028736 k( 225) = ( -0.3636364 0.2828639 0.0000000), wk = 0.0028736 k( 226) = ( -0.3750000 0.2917034 0.0000000), wk = 0.0028736 k( 227) = ( -0.3863636 0.3005429 0.0000000), wk = 0.0028736 k( 228) = ( -0.3977273 0.3093824 0.0000000), wk = 0.0028736 k( 229) = ( -0.4090909 0.3182219 0.0000000), wk = 0.0028736 k( 230) = ( -0.4204545 0.3270614 0.0000000), wk = 0.0028736 k( 231) = ( -0.4318182 0.3359009 0.0000000), wk = 0.0028736 k( 232) = ( -0.4431818 0.3447404 0.0000000), wk = 0.0028736 k( 233) = ( -0.4545455 0.3535799 0.0000000), wk = 0.0028736 k( 234) = ( -0.4659091 0.3624194 0.0000000), wk = 0.0028736 k( 235) = ( -0.4772727 0.3712589 0.0000000), wk = 0.0028736 k( 236) = ( -0.4886364 0.3800984 0.0000000), wk = 0.0028736 k( 237) = ( -0.5000000 0.3889379 0.0000000), wk = 0.0028736 k( 238) = ( -0.5000000 0.3889379 0.0000000), wk = 0.0028736 k( 239) = ( -0.4917727 0.3995145 -0.0000000), wk = 0.0028736 k( 240) = ( -0.4835454 0.4100911 -0.0000000), wk = 0.0028736 k( 241) = ( -0.4753182 0.4206677 -0.0000000), wk = 0.0028736 k( 242) = ( -0.4670909 0.4312443 -0.0000000), wk = 0.0028736 k( 243) = ( -0.4588636 0.4418209 -0.0000000), wk = 0.0028736 k( 244) = ( -0.4506363 0.4523975 -0.0000000), wk = 0.0028736 k( 245) = ( -0.4424091 0.4629741 -0.0000000), wk = 0.0028736 k( 246) = ( -0.4341818 0.4735506 -0.0000000), wk = 0.0028736 k( 247) = ( -0.4259545 0.4841272 -0.0000000), wk = 0.0028736 k( 248) = ( -0.4177272 0.4947038 -0.0000000), wk = 0.0028736 k( 249) = ( -0.4094999 0.5052804 -0.0000000), wk = 0.0028736 k( 250) = ( -0.4012727 0.5158570 -0.0000000), wk = 0.0028736 k( 251) = ( -0.4012727 0.5158570 -0.0000000), wk = 0.0028736 k( 252) = ( -0.4012727 0.5158570 0.0142102), wk = 0.0028736 k( 253) = ( -0.4012727 0.5158570 0.0284204), wk = 0.0028736 k( 254) = ( -0.4012727 0.5158570 0.0426306), wk = 0.0028736 k( 255) = ( -0.4012727 0.5158570 0.0568407), wk = 0.0028736 k( 256) = ( -0.4012727 0.5158570 0.0710509), wk = 0.0028736 k( 257) = ( -0.4012727 0.5158570 0.0852611), wk = 0.0028736 k( 258) = ( -0.4012727 0.5158570 0.0994713), wk = 0.0028736 k( 259) = ( -0.4012727 0.5158570 0.1136815), wk = 0.0028736 k( 260) = ( -0.4012727 0.5158570 0.1278917), wk = 0.0028736 k( 261) = ( -0.4012727 0.5158570 0.1421018), wk = 0.0028736 k( 262) = ( -0.4012727 0.5158570 0.1563120), wk = 0.0028736 k( 263) = ( -0.4012727 0.5158570 0.1705222), wk = 0.0028736 k( 264) = ( -0.4012727 0.5158570 0.1847324), wk = 0.0028736 k( 265) = ( -0.4012727 0.5158570 0.1989426), wk = 0.0028736 k( 266) = ( -0.4012727 0.5158570 0.2131528), wk = 0.0028736 k( 267) = ( -0.4012727 0.5158570 0.2273630), wk = 0.0028736 k( 268) = ( -0.4012727 0.5158570 0.2415731), wk = 0.0028736 k( 269) = ( -0.4012727 0.5158570 0.2557833), wk = 0.0028736 k( 270) = ( -0.4012727 0.5158570 0.2699935), wk = 0.0028736 k( 271) = ( -0.4012727 0.5158570 0.2699935), wk = 0.0028736 k( 272) = ( -0.4094999 0.5052804 0.2699935), wk = 0.0028736 k( 273) = ( -0.4177272 0.4947038 0.2699935), wk = 0.0028736 k( 274) = ( -0.4259545 0.4841272 0.2699935), wk = 0.0028736 k( 275) = ( -0.4341818 0.4735506 0.2699935), wk = 0.0028736 k( 276) = ( -0.4424091 0.4629741 0.2699935), wk = 0.0028736 k( 277) = ( -0.4506363 0.4523975 0.2699935), wk = 0.0028736 k( 278) = ( -0.4588636 0.4418209 0.2699935), wk = 0.0028736 k( 279) = ( -0.4670909 0.4312443 0.2699935), wk = 0.0028736 k( 280) = ( -0.4753182 0.4206677 0.2699935), wk = 0.0028736 k( 281) = ( -0.4835454 0.4100911 0.2699935), wk = 0.0028736 k( 282) = ( -0.4917727 0.3995145 0.2699935), wk = 0.0028736 k( 283) = ( -0.5000000 0.3889379 0.2699935), wk = 0.0028736 k( 284) = ( -0.5000000 0.3889379 0.2699935), wk = 0.0028736 k( 285) = ( -0.5000000 0.3889379 0.2557833), wk = 0.0028736 k( 286) = ( -0.5000000 0.3889379 0.2415731), wk = 0.0028736 k( 287) = ( -0.5000000 0.3889379 0.2273630), wk = 0.0028736 k( 288) = ( -0.5000000 0.3889379 0.2131528), wk = 0.0028736 k( 289) = ( -0.5000000 0.3889379 0.1989426), wk = 0.0028736 k( 290) = ( -0.5000000 0.3889379 0.1847324), wk = 0.0028736 k( 291) = ( -0.5000000 0.3889379 0.1705222), wk = 0.0028736 k( 292) = ( -0.5000000 0.3889379 0.1563120), wk = 0.0028736 k( 293) = ( -0.5000000 0.3889379 0.1421018), wk = 0.0028736 k( 294) = ( -0.5000000 0.3889379 0.1278917), wk = 0.0028736 k( 295) = ( -0.5000000 0.3889379 0.1136815), wk = 0.0028736 k( 296) = ( -0.5000000 0.3889379 0.0994713), wk = 0.0028736 k( 297) = ( -0.5000000 0.3889379 0.0852611), wk = 0.0028736 k( 298) = ( -0.5000000 0.3889379 0.0710509), wk = 0.0028736 k( 299) = ( -0.5000000 0.3889379 0.0568407), wk = 0.0028736 k( 300) = ( -0.5000000 0.3889379 0.0426306), wk = 0.0028736 k( 301) = ( -0.5000000 0.3889379 0.0284204), wk = 0.0028736 k( 302) = ( -0.5000000 0.3889379 0.0142102), wk = 0.0028736 k( 303) = ( -0.5000000 0.3889379 0.0000000), wk = 0.0028736 k( 304) = ( 0.0000000 0.0000000 0.2699935), wk = 0.0028736 k( 305) = ( -0.0113636 0.0088395 0.2699935), wk = 0.0028736 k( 306) = ( -0.0227273 0.0176790 0.2699935), wk = 0.0028736 k( 307) = ( -0.0340909 0.0265185 0.2699935), wk = 0.0028736 k( 308) = ( -0.0454546 0.0353580 0.2699935), wk = 0.0028736 k( 309) = ( -0.0568182 0.0441975 0.2699935), wk = 0.0028736 k( 310) = ( -0.0681818 0.0530370 0.2699935), wk = 0.0028736 k( 311) = ( -0.0795455 0.0618765 0.2699935), wk = 0.0028736 k( 312) = ( -0.0909091 0.0707160 0.2699935), wk = 0.0028736 k( 313) = ( -0.1022727 0.0795555 0.2699935), wk = 0.0028736 k( 314) = ( -0.1136364 0.0883950 0.2699935), wk = 0.0028736 k( 315) = ( -0.1250000 0.0972345 0.2699935), wk = 0.0028736 k( 316) = ( -0.1363636 0.1060740 0.2699935), wk = 0.0028736 k( 317) = ( -0.1477273 0.1149135 0.2699935), wk = 0.0028736 k( 318) = ( -0.1590909 0.1237530 0.2699935), wk = 0.0028736 k( 319) = ( -0.1704546 0.1325925 0.2699935), wk = 0.0028736 k( 320) = ( -0.1818182 0.1414320 0.2699935), wk = 0.0028736 k( 321) = ( -0.1931818 0.1502715 0.2699935), wk = 0.0028736 k( 322) = ( -0.2045454 0.1591109 0.2699935), wk = 0.0028736 k( 323) = ( -0.2159091 0.1679504 0.2699935), wk = 0.0028736 k( 324) = ( -0.2272727 0.1767899 0.2699935), wk = 0.0028736 k( 325) = ( -0.2386364 0.1856294 0.2699935), wk = 0.0028736 k( 326) = ( -0.2500000 0.1944689 0.2699935), wk = 0.0028736 k( 327) = ( -0.2613636 0.2033084 0.2699935), wk = 0.0028736 k( 328) = ( -0.2727273 0.2121479 0.2699935), wk = 0.0028736 k( 329) = ( -0.2840909 0.2209874 0.2699935), wk = 0.0028736 k( 330) = ( -0.2954545 0.2298269 0.2699935), wk = 0.0028736 k( 331) = ( -0.3068182 0.2386664 0.2699935), wk = 0.0028736 k( 332) = ( -0.3181818 0.2475059 0.2699935), wk = 0.0028736 k( 333) = ( -0.3295455 0.2563454 0.2699935), wk = 0.0028736 k( 334) = ( -0.3409091 0.2651849 0.2699935), wk = 0.0028736 k( 335) = ( -0.3522727 0.2740244 0.2699935), wk = 0.0028736 k( 336) = ( -0.3636364 0.2828639 0.2699935), wk = 0.0028736 k( 337) = ( -0.3750000 0.2917034 0.2699935), wk = 0.0028736 k( 338) = ( -0.3863636 0.3005429 0.2699935), wk = 0.0028736 k( 339) = ( -0.3977273 0.3093824 0.2699935), wk = 0.0028736 k( 340) = ( -0.4090909 0.3182219 0.2699935), wk = 0.0028736 k( 341) = ( -0.4204545 0.3270614 0.2699935), wk = 0.0028736 k( 342) = ( -0.4318182 0.3359009 0.2699935), wk = 0.0028736 k( 343) = ( -0.4431818 0.3447404 0.2699935), wk = 0.0028736 k( 344) = ( -0.4545455 0.3535799 0.2699935), wk = 0.0028736 k( 345) = ( -0.4659091 0.3624194 0.2699935), wk = 0.0028736 k( 346) = ( -0.4772727 0.3712589 0.2699935), wk = 0.0028736 k( 347) = ( -0.4886364 0.3800984 0.2699935), wk = 0.0028736 k( 348) = ( -0.5000000 0.3889379 0.2699935), wk = 0.0028736 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 2) = ( 0.0087233 0.0087233 -0.0000000), wk = 0.0028736 k( 3) = ( 0.0174466 0.0174466 -0.0000000), wk = 0.0028736 k( 4) = ( 0.0261700 0.0261700 -0.0000000), wk = 0.0028736 k( 5) = ( 0.0348933 0.0348933 -0.0000000), wk = 0.0028736 k( 6) = ( 0.0436166 0.0436166 -0.0000000), wk = 0.0028736 k( 7) = ( 0.0523399 0.0523399 0.0000000), wk = 0.0028736 k( 8) = ( 0.0610632 0.0610632 -0.0000000), wk = 0.0028736 k( 9) = ( 0.0697866 0.0697865 -0.0000000), wk = 0.0028736 k( 10) = ( 0.0785099 0.0785099 -0.0000000), wk = 0.0028736 k( 11) = ( 0.0872332 0.0872332 -0.0000000), wk = 0.0028736 k( 12) = ( 0.0959565 0.0959565 -0.0000000), wk = 0.0028736 k( 13) = ( 0.1046798 0.1046798 -0.0000000), wk = 0.0028736 k( 14) = ( 0.1134031 0.1134031 0.0000000), wk = 0.0028736 k( 15) = ( 0.1221265 0.1221265 -0.0000000), wk = 0.0028736 k( 16) = ( 0.1308498 0.1308498 -0.0000000), wk = 0.0028736 k( 17) = ( 0.1395731 0.1395731 -0.0000000), wk = 0.0028736 k( 18) = ( 0.1482964 0.1482964 -0.0000000), wk = 0.0028736 k( 19) = ( 0.1570197 0.1570197 -0.0000000), wk = 0.0028736 k( 20) = ( 0.1657431 0.1657431 -0.0000000), wk = 0.0028736 k( 21) = ( 0.1744664 0.1744664 -0.0000000), wk = 0.0028736 k( 22) = ( 0.1831897 0.1831897 -0.0000000), wk = 0.0028736 k( 23) = ( 0.1919130 0.1919130 -0.0000000), wk = 0.0028736 k( 24) = ( 0.2006363 0.2006363 -0.0000000), wk = 0.0028736 k( 25) = ( 0.2093597 0.2093597 -0.0000000), wk = 0.0028736 k( 26) = ( 0.2180830 0.2180830 -0.0000000), wk = 0.0028736 k( 27) = ( 0.2268063 0.2268063 -0.0000000), wk = 0.0028736 k( 28) = ( 0.2355296 0.2355296 -0.0000000), wk = 0.0028736 k( 29) = ( 0.2442529 0.2442529 -0.0000000), wk = 0.0028736 k( 30) = ( 0.2529763 0.2529763 -0.0000000), wk = 0.0028736 k( 31) = ( 0.2616996 0.2616996 -0.0000000), wk = 0.0028736 k( 32) = ( 0.2704229 0.2704229 -0.0000000), wk = 0.0028736 k( 33) = ( 0.2791462 0.2791462 -0.0000000), wk = 0.0028736 k( 34) = ( 0.2878695 0.2878695 -0.0000000), wk = 0.0028736 k( 35) = ( 0.2965928 0.2965928 -0.0000000), wk = 0.0028736 k( 36) = ( 0.3053162 0.3053162 -0.0000000), wk = 0.0028736 k( 37) = ( 0.3140395 0.3140395 -0.0000000), wk = 0.0028736 k( 38) = ( 0.3227628 0.3227628 -0.0000000), wk = 0.0028736 k( 39) = ( 0.3314861 0.3314861 -0.0000000), wk = 0.0028736 k( 40) = ( 0.3402094 0.3402094 -0.0000000), wk = 0.0028736 k( 41) = ( 0.3489328 0.3489327 -0.0000000), wk = 0.0028736 k( 42) = ( 0.3576561 0.3576561 -0.0000000), wk = 0.0028736 k( 43) = ( 0.3663794 0.3663794 -0.0000000), wk = 0.0028736 k( 44) = ( 0.3751027 0.3751027 -0.0000000), wk = 0.0028736 k( 45) = ( 0.3838260 0.3838260 -0.0000000), wk = 0.0028736 k( 46) = ( 0.3925494 0.3925494 -0.0000000), wk = 0.0028736 k( 47) = ( 0.4012727 0.4012727 -0.0000000), wk = 0.0028736 k( 48) = ( 0.4012727 0.4012727 -0.0000000), wk = 0.0028736 k( 49) = ( 0.3869415 0.4047986 -0.0000000), wk = 0.0028736 k( 50) = ( 0.3726103 0.4083246 -0.0000000), wk = 0.0028736 k( 51) = ( 0.3582792 0.4118506 -0.0000000), wk = 0.0028736 k( 52) = ( 0.3439480 0.4153766 -0.0000000), wk = 0.0028736 k( 53) = ( 0.3296168 0.4189025 -0.0000000), wk = 0.0028736 k( 54) = ( 0.3152857 0.4224285 0.0000000), wk = 0.0028736 k( 55) = ( 0.3009545 0.4259545 -0.0000000), wk = 0.0028736 k( 56) = ( 0.2866233 0.4294805 -0.0000000), wk = 0.0028736 k( 57) = ( 0.2722922 0.4330064 -0.0000000), wk = 0.0028736 k( 58) = ( 0.2579610 0.4365324 0.0000000), wk = 0.0028736 k( 59) = ( 0.2436298 0.4400584 -0.0000000), wk = 0.0028736 k( 60) = ( 0.2292987 0.4435844 -0.0000000), wk = 0.0028736 k( 61) = ( 0.2149675 0.4471104 -0.0000000), wk = 0.0028736 k( 62) = ( 0.2006363 0.4506363 -0.0000000), wk = 0.0028736 k( 63) = ( 0.1863052 0.4541623 -0.0000000), wk = 0.0028736 k( 64) = ( 0.1719740 0.4576883 -0.0000000), wk = 0.0028736 k( 65) = ( 0.1576428 0.4612143 0.0000000), wk = 0.0028736 k( 66) = ( 0.1433117 0.4647402 -0.0000000), wk = 0.0028736 k( 67) = ( 0.1289805 0.4682662 -0.0000000), wk = 0.0028736 k( 68) = ( 0.1146493 0.4717922 -0.0000000), wk = 0.0028736 k( 69) = ( 0.1003182 0.4753182 -0.0000000), wk = 0.0028736 k( 70) = ( 0.0859870 0.4788441 -0.0000000), wk = 0.0028736 k( 71) = ( 0.0716558 0.4823701 -0.0000000), wk = 0.0028736 k( 72) = ( 0.0573247 0.4858961 -0.0000000), wk = 0.0028736 k( 73) = ( 0.0429935 0.4894221 -0.0000000), wk = 0.0028736 k( 74) = ( 0.0286623 0.4929480 -0.0000000), wk = 0.0028736 k( 75) = ( 0.0143312 0.4964740 -0.0000000), wk = 0.0028736 k( 76) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028736 k( 77) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028736 k( 78) = ( 0.0000000 0.5000000 0.0263158), wk = 0.0028736 k( 79) = ( 0.0000000 0.5000000 0.0526316), wk = 0.0028736 k( 80) = ( 0.0000000 0.5000000 0.0789474), wk = 0.0028736 k( 81) = ( 0.0000000 0.5000000 0.1052632), wk = 0.0028736 k( 82) = ( 0.0000000 0.5000000 0.1315789), wk = 0.0028736 k( 83) = ( 0.0000000 0.5000000 0.1578947), wk = 0.0028736 k( 84) = ( 0.0000000 0.5000000 0.1842105), wk = 0.0028736 k( 85) = ( 0.0000000 0.5000000 0.2105263), wk = 0.0028736 k( 86) = ( 0.0000000 0.5000000 0.2368421), wk = 0.0028736 k( 87) = ( 0.0000000 0.5000000 0.2631579), wk = 0.0028736 k( 88) = ( 0.0000000 0.5000000 0.2894737), wk = 0.0028736 k( 89) = ( 0.0000000 0.5000000 0.3157895), wk = 0.0028736 k( 90) = ( 0.0000000 0.5000000 0.3421053), wk = 0.0028736 k( 91) = ( 0.0000000 0.5000000 0.3684211), wk = 0.0028736 k( 92) = ( 0.0000000 0.5000000 0.3947368), wk = 0.0028736 k( 93) = ( 0.0000000 0.5000000 0.4210526), wk = 0.0028736 k( 94) = ( 0.0000000 0.5000000 0.4473684), wk = 0.0028736 k( 95) = ( 0.0000000 0.5000000 0.4736842), wk = 0.0028736 k( 96) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028736 k( 97) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028736 k( 98) = ( 0.0143312 0.4964740 0.5000000), wk = 0.0028736 k( 99) = ( 0.0286623 0.4929480 0.5000000), wk = 0.0028736 k( 100) = ( 0.0429935 0.4894221 0.5000000), wk = 0.0028736 k( 101) = ( 0.0573247 0.4858961 0.5000000), wk = 0.0028736 k( 102) = ( 0.0716558 0.4823701 0.5000000), wk = 0.0028736 k( 103) = ( 0.0859870 0.4788441 0.5000000), wk = 0.0028736 k( 104) = ( 0.1003182 0.4753182 0.5000000), wk = 0.0028736 k( 105) = ( 0.1146493 0.4717922 0.5000000), wk = 0.0028736 k( 106) = ( 0.1289805 0.4682662 0.5000000), wk = 0.0028736 k( 107) = ( 0.1433117 0.4647402 0.5000000), wk = 0.0028736 k( 108) = ( 0.1576428 0.4612143 0.5000000), wk = 0.0028736 k( 109) = ( 0.1719740 0.4576883 0.5000000), wk = 0.0028736 k( 110) = ( 0.1863052 0.4541623 0.5000000), wk = 0.0028736 k( 111) = ( 0.2006363 0.4506363 0.5000000), wk = 0.0028736 k( 112) = ( 0.2149675 0.4471104 0.5000000), wk = 0.0028736 k( 113) = ( 0.2292987 0.4435844 0.5000000), wk = 0.0028736 k( 114) = ( 0.2436298 0.4400584 0.5000000), wk = 0.0028736 k( 115) = ( 0.2579610 0.4365324 0.5000000), wk = 0.0028736 k( 116) = ( 0.2722922 0.4330064 0.5000000), wk = 0.0028736 k( 117) = ( 0.2866233 0.4294805 0.5000000), wk = 0.0028736 k( 118) = ( 0.3009545 0.4259545 0.5000000), wk = 0.0028736 k( 119) = ( 0.3152857 0.4224285 0.5000000), wk = 0.0028736 k( 120) = ( 0.3296168 0.4189025 0.5000000), wk = 0.0028736 k( 121) = ( 0.3439480 0.4153766 0.5000000), wk = 0.0028736 k( 122) = ( 0.3582792 0.4118506 0.5000000), wk = 0.0028736 k( 123) = ( 0.3726103 0.4083246 0.5000000), wk = 0.0028736 k( 124) = ( 0.3869415 0.4047986 0.5000000), wk = 0.0028736 k( 125) = ( 0.4012727 0.4012727 0.5000000), wk = 0.0028736 k( 126) = ( 0.4012727 0.4012727 0.5000000), wk = 0.0028736 k( 127) = ( 0.3925494 0.3925494 0.5000000), wk = 0.0028736 k( 128) = ( 0.3838260 0.3838260 0.5000000), wk = 0.0028736 k( 129) = ( 0.3751027 0.3751027 0.5000000), wk = 0.0028736 k( 130) = ( 0.3663794 0.3663794 0.5000000), wk = 0.0028736 k( 131) = ( 0.3576561 0.3576561 0.5000000), wk = 0.0028736 k( 132) = ( 0.3489328 0.3489327 0.5000000), wk = 0.0028736 k( 133) = ( 0.3402094 0.3402094 0.5000000), wk = 0.0028736 k( 134) = ( 0.3314861 0.3314861 0.5000000), wk = 0.0028736 k( 135) = ( 0.3227628 0.3227628 0.5000000), wk = 0.0028736 k( 136) = ( 0.3140395 0.3140395 0.5000000), wk = 0.0028736 k( 137) = ( 0.3053162 0.3053162 0.5000000), wk = 0.0028736 k( 138) = ( 0.2965928 0.2965928 0.5000000), wk = 0.0028736 k( 139) = ( 0.2878695 0.2878695 0.5000000), wk = 0.0028736 k( 140) = ( 0.2791462 0.2791462 0.5000000), wk = 0.0028736 k( 141) = ( 0.2704229 0.2704229 0.5000000), wk = 0.0028736 k( 142) = ( 0.2616996 0.2616996 0.5000000), wk = 0.0028736 k( 143) = ( 0.2529763 0.2529763 0.5000000), wk = 0.0028736 k( 144) = ( 0.2442529 0.2442529 0.5000000), wk = 0.0028736 k( 145) = ( 0.2355296 0.2355296 0.5000000), wk = 0.0028736 k( 146) = ( 0.2268063 0.2268063 0.5000000), wk = 0.0028736 k( 147) = ( 0.2180830 0.2180830 0.5000000), wk = 0.0028736 k( 148) = ( 0.2093597 0.2093597 0.5000000), wk = 0.0028736 k( 149) = ( 0.2006363 0.2006363 0.5000000), wk = 0.0028736 k( 150) = ( 0.1919130 0.1919130 0.5000000), wk = 0.0028736 k( 151) = ( 0.1831897 0.1831897 0.5000000), wk = 0.0028736 k( 152) = ( 0.1744664 0.1744664 0.5000000), wk = 0.0028736 k( 153) = ( 0.1657431 0.1657431 0.5000000), wk = 0.0028736 k( 154) = ( 0.1570197 0.1570197 0.5000000), wk = 0.0028736 k( 155) = ( 0.1482964 0.1482964 0.5000000), wk = 0.0028736 k( 156) = ( 0.1395731 0.1395731 0.5000000), wk = 0.0028736 k( 157) = ( 0.1308498 0.1308498 0.5000000), wk = 0.0028736 k( 158) = ( 0.1221265 0.1221265 0.5000000), wk = 0.0028736 k( 159) = ( 0.1134031 0.1134031 0.5000000), wk = 0.0028736 k( 160) = ( 0.1046798 0.1046798 0.5000000), wk = 0.0028736 k( 161) = ( 0.0959565 0.0959565 0.5000000), wk = 0.0028736 k( 162) = ( 0.0872332 0.0872332 0.5000000), wk = 0.0028736 k( 163) = ( 0.0785099 0.0785099 0.5000000), wk = 0.0028736 k( 164) = ( 0.0697866 0.0697865 0.5000000), wk = 0.0028736 k( 165) = ( 0.0610632 0.0610632 0.5000000), wk = 0.0028736 k( 166) = ( 0.0523399 0.0523399 0.5000000), wk = 0.0028736 k( 167) = ( 0.0436166 0.0436166 0.5000000), wk = 0.0028736 k( 168) = ( 0.0348933 0.0348933 0.5000000), wk = 0.0028736 k( 169) = ( 0.0261700 0.0261700 0.5000000), wk = 0.0028736 k( 170) = ( 0.0174466 0.0174466 0.5000000), wk = 0.0028736 k( 171) = ( 0.0087233 0.0087233 0.5000000), wk = 0.0028736 k( 172) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028736 k( 173) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028736 k( 174) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0028736 k( 175) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0028736 k( 176) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0028736 k( 177) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0028736 k( 178) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0028736 k( 179) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0028736 k( 180) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0028736 k( 181) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0028736 k( 182) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0028736 k( 183) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0028736 k( 184) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0028736 k( 185) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0028736 k( 186) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0028736 k( 187) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0028736 k( 188) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0028736 k( 189) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0028736 k( 190) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0028736 k( 191) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0028736 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 193) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028736 k( 194) = ( -0.0113636 0.0113636 0.0000000), wk = 0.0028736 k( 195) = ( -0.0227273 0.0227273 0.0000000), wk = 0.0028736 k( 196) = ( -0.0340909 0.0340909 0.0000000), wk = 0.0028736 k( 197) = ( -0.0454546 0.0454546 0.0000000), wk = 0.0028736 k( 198) = ( -0.0568182 0.0568182 0.0000000), wk = 0.0028736 k( 199) = ( -0.0681818 0.0681818 0.0000000), wk = 0.0028736 k( 200) = ( -0.0795455 0.0795455 0.0000000), wk = 0.0028736 k( 201) = ( -0.0909091 0.0909091 0.0000000), wk = 0.0028736 k( 202) = ( -0.1022727 0.1022727 0.0000000), wk = 0.0028736 k( 203) = ( -0.1136364 0.1136364 0.0000000), wk = 0.0028736 k( 204) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0028736 k( 205) = ( -0.1363636 0.1363636 0.0000000), wk = 0.0028736 k( 206) = ( -0.1477273 0.1477273 -0.0000000), wk = 0.0028736 k( 207) = ( -0.1590909 0.1590909 0.0000000), wk = 0.0028736 k( 208) = ( -0.1704546 0.1704546 0.0000000), wk = 0.0028736 k( 209) = ( -0.1818182 0.1818182 0.0000000), wk = 0.0028736 k( 210) = ( -0.1931818 0.1931818 0.0000000), wk = 0.0028736 k( 211) = ( -0.2045454 0.2045454 0.0000000), wk = 0.0028736 k( 212) = ( -0.2159091 0.2159091 0.0000000), wk = 0.0028736 k( 213) = ( -0.2272727 0.2272727 0.0000000), wk = 0.0028736 k( 214) = ( -0.2386364 0.2386364 0.0000000), wk = 0.0028736 k( 215) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0028736 k( 216) = ( -0.2613636 0.2613636 0.0000000), wk = 0.0028736 k( 217) = ( -0.2727273 0.2727273 0.0000000), wk = 0.0028736 k( 218) = ( -0.2840909 0.2840909 0.0000000), wk = 0.0028736 k( 219) = ( -0.2954545 0.2954545 0.0000000), wk = 0.0028736 k( 220) = ( -0.3068182 0.3068182 0.0000000), wk = 0.0028736 k( 221) = ( -0.3181818 0.3181818 0.0000000), wk = 0.0028736 k( 222) = ( -0.3295455 0.3295455 0.0000000), wk = 0.0028736 k( 223) = ( -0.3409091 0.3409091 0.0000000), wk = 0.0028736 k( 224) = ( -0.3522727 0.3522727 0.0000000), wk = 0.0028736 k( 225) = ( -0.3636364 0.3636364 0.0000000), wk = 0.0028736 k( 226) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0028736 k( 227) = ( -0.3863636 0.3863636 0.0000000), wk = 0.0028736 k( 228) = ( -0.3977273 0.3977273 0.0000000), wk = 0.0028736 k( 229) = ( -0.4090909 0.4090909 0.0000000), wk = 0.0028736 k( 230) = ( -0.4204545 0.4204545 0.0000000), wk = 0.0028736 k( 231) = ( -0.4318182 0.4318182 0.0000000), wk = 0.0028736 k( 232) = ( -0.4431818 0.4431818 -0.0000000), wk = 0.0028736 k( 233) = ( -0.4545455 0.4545455 -0.0000000), wk = 0.0028736 k( 234) = ( -0.4659091 0.4659091 0.0000000), wk = 0.0028736 k( 235) = ( -0.4772727 0.4772727 -0.0000000), wk = 0.0028736 k( 236) = ( -0.4886364 0.4886364 -0.0000000), wk = 0.0028736 k( 237) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0028736 k( 238) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0028736 k( 239) = ( -0.4917727 0.5082273 0.0000000), wk = 0.0028736 k( 240) = ( -0.4835454 0.5164546 0.0000000), wk = 0.0028736 k( 241) = ( -0.4753182 0.5246818 0.0000000), wk = 0.0028736 k( 242) = ( -0.4670909 0.5329091 -0.0000000), wk = 0.0028736 k( 243) = ( -0.4588636 0.5411364 0.0000000), wk = 0.0028736 k( 244) = ( -0.4506363 0.5493637 -0.0000000), wk = 0.0028736 k( 245) = ( -0.4424091 0.5575910 -0.0000000), wk = 0.0028736 k( 246) = ( -0.4341818 0.5658182 -0.0000000), wk = 0.0028736 k( 247) = ( -0.4259545 0.5740455 0.0000000), wk = 0.0028736 k( 248) = ( -0.4177272 0.5822728 0.0000000), wk = 0.0028736 k( 249) = ( -0.4094999 0.5905001 -0.0000000), wk = 0.0028736 k( 250) = ( -0.4012727 0.5987273 0.0000000), wk = 0.0028736 k( 251) = ( -0.4012727 0.5987273 0.0000000), wk = 0.0028736 k( 252) = ( -0.4012727 0.5987273 0.0263158), wk = 0.0028736 k( 253) = ( -0.4012727 0.5987273 0.0526316), wk = 0.0028736 k( 254) = ( -0.4012727 0.5987273 0.0789474), wk = 0.0028736 k( 255) = ( -0.4012727 0.5987273 0.1052632), wk = 0.0028736 k( 256) = ( -0.4012727 0.5987273 0.1315789), wk = 0.0028736 k( 257) = ( -0.4012727 0.5987273 0.1578947), wk = 0.0028736 k( 258) = ( -0.4012727 0.5987273 0.1842105), wk = 0.0028736 k( 259) = ( -0.4012727 0.5987273 0.2105263), wk = 0.0028736 k( 260) = ( -0.4012727 0.5987273 0.2368421), wk = 0.0028736 k( 261) = ( -0.4012727 0.5987273 0.2631579), wk = 0.0028736 k( 262) = ( -0.4012727 0.5987273 0.2894737), wk = 0.0028736 k( 263) = ( -0.4012727 0.5987273 0.3157895), wk = 0.0028736 k( 264) = ( -0.4012727 0.5987273 0.3421053), wk = 0.0028736 k( 265) = ( -0.4012727 0.5987273 0.3684210), wk = 0.0028736 k( 266) = ( -0.4012727 0.5987273 0.3947368), wk = 0.0028736 k( 267) = ( -0.4012727 0.5987273 0.4210526), wk = 0.0028736 k( 268) = ( -0.4012727 0.5987273 0.4473684), wk = 0.0028736 k( 269) = ( -0.4012727 0.5987273 0.4736842), wk = 0.0028736 k( 270) = ( -0.4012727 0.5987273 0.5000000), wk = 0.0028736 k( 271) = ( -0.4012727 0.5987273 0.5000000), wk = 0.0028736 k( 272) = ( -0.4094999 0.5905001 0.5000000), wk = 0.0028736 k( 273) = ( -0.4177272 0.5822728 0.5000000), wk = 0.0028736 k( 274) = ( -0.4259545 0.5740455 0.5000000), wk = 0.0028736 k( 275) = ( -0.4341818 0.5658182 0.5000000), wk = 0.0028736 k( 276) = ( -0.4424091 0.5575910 0.5000000), wk = 0.0028736 k( 277) = ( -0.4506363 0.5493637 0.5000000), wk = 0.0028736 k( 278) = ( -0.4588636 0.5411364 0.5000000), wk = 0.0028736 k( 279) = ( -0.4670909 0.5329091 0.5000000), wk = 0.0028736 k( 280) = ( -0.4753182 0.5246818 0.5000000), wk = 0.0028736 k( 281) = ( -0.4835454 0.5164546 0.5000000), wk = 0.0028736 k( 282) = ( -0.4917727 0.5082273 0.5000000), wk = 0.0028736 k( 283) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0028736 k( 284) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0028736 k( 285) = ( -0.5000000 0.5000000 0.4736842), wk = 0.0028736 k( 286) = ( -0.5000000 0.5000000 0.4473684), wk = 0.0028736 k( 287) = ( -0.5000000 0.5000000 0.4210526), wk = 0.0028736 k( 288) = ( -0.5000000 0.5000000 0.3947368), wk = 0.0028736 k( 289) = ( -0.5000000 0.5000000 0.3684211), wk = 0.0028736 k( 290) = ( -0.5000000 0.5000000 0.3421053), wk = 0.0028736 k( 291) = ( -0.5000000 0.5000000 0.3157895), wk = 0.0028736 k( 292) = ( -0.5000000 0.5000000 0.2894737), wk = 0.0028736 k( 293) = ( -0.5000000 0.5000000 0.2631579), wk = 0.0028736 k( 294) = ( -0.5000000 0.5000000 0.2368421), wk = 0.0028736 k( 295) = ( -0.5000000 0.5000000 0.2105263), wk = 0.0028736 k( 296) = ( -0.5000000 0.5000000 0.1842105), wk = 0.0028736 k( 297) = ( -0.5000000 0.5000000 0.1578947), wk = 0.0028736 k( 298) = ( -0.5000000 0.5000000 0.1315790), wk = 0.0028736 k( 299) = ( -0.5000000 0.5000000 0.1052632), wk = 0.0028736 k( 300) = ( -0.5000000 0.5000000 0.0789474), wk = 0.0028736 k( 301) = ( -0.5000000 0.5000000 0.0526316), wk = 0.0028736 k( 302) = ( -0.5000000 0.5000000 0.0263158), wk = 0.0028736 k( 303) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0028736 k( 304) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028736 k( 305) = ( -0.0113636 0.0113636 0.5000000), wk = 0.0028736 k( 306) = ( -0.0227273 0.0227273 0.5000000), wk = 0.0028736 k( 307) = ( -0.0340909 0.0340909 0.5000000), wk = 0.0028736 k( 308) = ( -0.0454546 0.0454546 0.5000000), wk = 0.0028736 k( 309) = ( -0.0568182 0.0568182 0.5000000), wk = 0.0028736 k( 310) = ( -0.0681818 0.0681818 0.5000000), wk = 0.0028736 k( 311) = ( -0.0795455 0.0795455 0.5000000), wk = 0.0028736 k( 312) = ( -0.0909091 0.0909091 0.5000000), wk = 0.0028736 k( 313) = ( -0.1022727 0.1022727 0.5000000), wk = 0.0028736 k( 314) = ( -0.1136364 0.1136364 0.5000000), wk = 0.0028736 k( 315) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0028736 k( 316) = ( -0.1363636 0.1363636 0.5000000), wk = 0.0028736 k( 317) = ( -0.1477273 0.1477273 0.5000000), wk = 0.0028736 k( 318) = ( -0.1590909 0.1590909 0.5000000), wk = 0.0028736 k( 319) = ( -0.1704546 0.1704546 0.5000000), wk = 0.0028736 k( 320) = ( -0.1818182 0.1818182 0.5000000), wk = 0.0028736 k( 321) = ( -0.1931818 0.1931818 0.5000000), wk = 0.0028736 k( 322) = ( -0.2045454 0.2045454 0.5000000), wk = 0.0028736 k( 323) = ( -0.2159091 0.2159091 0.5000000), wk = 0.0028736 k( 324) = ( -0.2272727 0.2272727 0.5000000), wk = 0.0028736 k( 325) = ( -0.2386364 0.2386364 0.5000000), wk = 0.0028736 k( 326) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0028736 k( 327) = ( -0.2613636 0.2613636 0.5000000), wk = 0.0028736 k( 328) = ( -0.2727273 0.2727273 0.5000000), wk = 0.0028736 k( 329) = ( -0.2840909 0.2840909 0.5000000), wk = 0.0028736 k( 330) = ( -0.2954545 0.2954545 0.5000000), wk = 0.0028736 k( 331) = ( -0.3068182 0.3068182 0.5000000), wk = 0.0028736 k( 332) = ( -0.3181818 0.3181818 0.5000000), wk = 0.0028736 k( 333) = ( -0.3295455 0.3295455 0.5000000), wk = 0.0028736 k( 334) = ( -0.3409091 0.3409091 0.5000000), wk = 0.0028736 k( 335) = ( -0.3522727 0.3522727 0.5000000), wk = 0.0028736 k( 336) = ( -0.3636364 0.3636364 0.5000000), wk = 0.0028736 k( 337) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0028736 k( 338) = ( -0.3863636 0.3863636 0.5000000), wk = 0.0028736 k( 339) = ( -0.3977273 0.3977273 0.5000000), wk = 0.0028736 k( 340) = ( -0.4090909 0.4090909 0.5000000), wk = 0.0028736 k( 341) = ( -0.4204545 0.4204545 0.5000000), wk = 0.0028736 k( 342) = ( -0.4318182 0.4318182 0.5000000), wk = 0.0028736 k( 343) = ( -0.4431818 0.4431818 0.5000000), wk = 0.0028736 k( 344) = ( -0.4545455 0.4545455 0.5000000), wk = 0.0028736 k( 345) = ( -0.4659091 0.4659091 0.5000000), wk = 0.0028736 k( 346) = ( -0.4772727 0.4772727 0.5000000), wk = 0.0028736 k( 347) = ( -0.4886364 0.4886364 0.5000000), wk = 0.0028736 k( 348) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0028736 Dense grid: 63671 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 47315 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 326, 36) NL pseudopotentials 0.27 Mb ( 163, 108) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1771) G-vector shells 0.01 Mb ( 903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 326, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.12 Mb ( 108, 2, 36) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./GeH3Cl.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.7 secs Computing kpt #: 10 total cpu time spent up to now is 6.1 secs Computing kpt #: 11 total cpu time spent up to now is 6.6 secs Computing kpt #: 12 total cpu time spent up to now is 7.1 secs Computing kpt #: 13 total cpu time spent up to now is 7.6 secs Computing kpt #: 14 total cpu time spent up to now is 8.1 secs Computing kpt #: 15 total cpu time spent up to now is 8.6 secs Computing kpt #: 16 total cpu time spent up to now is 9.1 secs Computing kpt #: 17 total cpu time spent up to now is 9.6 secs Computing kpt #: 18 total cpu time spent up to now is 10.1 secs Computing kpt #: 19 total cpu time spent up to now is 10.5 secs Computing kpt #: 20 total cpu time spent up to now is 11.0 secs Computing kpt #: 21 total cpu time spent up to now is 11.5 secs Computing kpt #: 22 total cpu time spent up to now is 12.0 secs Computing kpt #: 23 total cpu time spent up to now is 12.5 secs Computing kpt #: 24 total cpu time spent up to now is 12.9 secs Computing kpt #: 25 total cpu time spent up to now is 13.4 secs Computing kpt #: 26 total cpu time spent up to now is 13.9 secs Computing kpt #: 27 total cpu time spent up to now is 14.4 secs Computing kpt #: 28 total cpu time spent up to now is 14.9 secs Computing kpt #: 29 total cpu time spent up to now is 15.3 secs Computing kpt #: 30 total cpu time spent up to now is 15.8 secs Computing kpt #: 31 total cpu time spent up to now is 16.3 secs Computing kpt #: 32 total cpu time spent up to now is 16.8 secs Computing kpt #: 33 total cpu time spent up to now is 17.2 secs Computing kpt #: 34 total cpu time spent up to now is 17.7 secs Computing kpt #: 35 total cpu time spent up to now is 18.1 secs Computing kpt #: 36 total cpu time spent up to now is 18.5 secs Computing kpt #: 37 total cpu time spent up to now is 18.9 secs Computing kpt #: 38 total cpu time spent up to now is 19.4 secs Computing kpt #: 39 total cpu time spent up to now is 19.9 secs Computing kpt #: 40 total cpu time spent up to now is 20.3 secs Computing kpt #: 41 total cpu time spent up to now is 20.8 secs Computing kpt #: 42 total cpu time spent up to now is 21.2 secs Computing kpt #: 43 total cpu time spent up to now is 21.7 secs Computing kpt #: 44 total cpu time spent up to now is 22.2 secs Computing kpt #: 45 total cpu time spent up to now is 22.7 secs Computing kpt #: 46 total cpu time spent up to now is 23.2 secs Computing kpt #: 47 total cpu time spent up to now is 23.6 secs Computing kpt #: 48 total cpu time spent up to now is 24.1 secs Computing kpt #: 49 total cpu time spent up to now is 24.7 secs Computing kpt #: 50 total cpu time spent up to now is 25.1 secs Computing kpt #: 51 total cpu time spent up to now is 25.6 secs Computing kpt #: 52 total cpu time spent up to now is 26.1 secs Computing kpt #: 53 total cpu time spent up to now is 26.5 secs Computing kpt #: 54 total cpu time spent up to now is 27.0 secs Computing kpt #: 55 total cpu time spent up to now is 27.5 secs Computing kpt #: 56 total cpu time spent up to now is 28.0 secs Computing kpt #: 57 total cpu time spent up to now is 28.5 secs Computing kpt #: 58 total cpu time spent up to now is 28.9 secs Computing kpt #: 59 total cpu time spent up to now is 29.4 secs Computing kpt #: 60 total cpu time spent up to now is 29.9 secs Computing kpt #: 61 total cpu time spent up to now is 30.3 secs Computing kpt #: 62 total cpu time spent up to now is 30.7 secs Computing kpt #: 63 total cpu time spent up to now is 31.2 secs Computing kpt #: 64 total cpu time spent up to now is 31.6 secs Computing kpt #: 65 total cpu time spent up to now is 32.0 secs Computing kpt #: 66 total cpu time spent up to now is 32.5 secs Computing kpt #: 67 total cpu time spent up to now is 32.9 secs Computing kpt #: 68 total cpu time spent up to now is 33.3 secs Computing kpt #: 69 total cpu time spent up to now is 33.7 secs Computing kpt #: 70 total cpu time spent up to now is 34.2 secs Computing kpt #: 71 total cpu time spent up to now is 34.7 secs Computing kpt #: 72 total cpu time spent up to now is 35.1 secs Computing kpt #: 73 total cpu time spent up to now is 35.6 secs Computing kpt #: 74 total cpu time spent up to now is 36.1 secs Computing kpt #: 75 total cpu time spent up to now is 36.5 secs Computing kpt #: 76 total cpu time spent up to now is 37.0 secs Computing kpt #: 77 total cpu time spent up to now is 37.5 secs Computing kpt #: 78 total cpu time spent up to now is 37.9 secs Computing kpt #: 79 total cpu time spent up to now is 38.4 secs Computing kpt #: 80 total cpu time spent up to now is 38.9 secs Computing kpt #: 81 total cpu time spent up to now is 39.3 secs Computing kpt #: 82 total cpu time spent up to now is 39.8 secs Computing kpt #: 83 total cpu time spent up to now is 40.3 secs Computing kpt #: 84 total cpu time spent up to now is 40.8 secs Computing kpt #: 85 total cpu time spent up to now is 41.3 secs Computing kpt #: 86 total cpu time spent up to now is 41.8 secs Computing kpt #: 87 total cpu time spent up to now is 42.2 secs Computing kpt #: 88 total cpu time spent up to now is 42.7 secs Computing kpt #: 89 total cpu time spent up to now is 43.1 secs Computing kpt #: 90 total cpu time spent up to now is 43.5 secs Computing kpt #: 91 total cpu time spent up to now is 43.9 secs Computing kpt #: 92 total cpu time spent up to now is 44.3 secs Computing kpt #: 93 total cpu time spent up to now is 44.7 secs Computing kpt #: 94 total cpu time spent up to now is 45.1 secs Computing kpt #: 95 total cpu time spent up to now is 45.5 secs Computing kpt #: 96 total cpu time spent up to now is 45.9 secs Computing kpt #: 97 total cpu time spent up to now is 46.3 secs Computing kpt #: 98 total cpu time spent up to now is 46.7 secs Computing kpt #: 99 total cpu time spent up to now is 47.1 secs Computing kpt #: 100 total cpu time spent up to now is 47.5 secs Computing kpt #: 101 total cpu time spent up to now is 47.9 secs Computing kpt #: 102 total cpu time spent up to now is 48.3 secs Computing kpt #: 103 total cpu time spent up to now is 48.7 secs Computing kpt #: 104 total cpu time spent up to now is 49.1 secs Computing kpt #: 105 total cpu time spent up to now is 49.5 secs Computing kpt #: 106 total cpu time spent up to now is 49.9 secs Computing kpt #: 107 total cpu time spent up to now is 50.3 secs Computing kpt #: 108 total cpu time spent up to now is 50.7 secs Computing kpt #: 109 total cpu time spent up to now is 51.1 secs Computing kpt #: 110 total cpu time spent up to now is 51.5 secs Computing kpt #: 111 total cpu time spent up to now is 51.9 secs Computing kpt #: 112 total cpu time spent up to now is 52.3 secs Computing kpt #: 113 total cpu time spent up to now is 52.7 secs Computing kpt #: 114 total cpu time spent up to now is 53.1 secs Computing kpt #: 115 total cpu time spent up to now is 53.5 secs Computing kpt #: 116 total cpu time spent up to now is 53.9 secs Computing kpt #: 117 total cpu time spent up to now is 54.3 secs Computing kpt #: 118 total cpu time spent up to now is 54.7 secs Computing kpt #: 119 total cpu time spent up to now is 55.1 secs Computing kpt #: 120 total cpu time spent up to now is 55.5 secs Computing kpt #: 121 total cpu time spent up to now is 55.9 secs Computing kpt #: 122 total cpu time spent up to now is 56.3 secs Computing kpt #: 123 total cpu time spent up to now is 56.7 secs Computing kpt #: 124 total cpu time spent up to now is 57.1 secs Computing kpt #: 125 total cpu time spent up to now is 57.5 secs Computing kpt #: 126 total cpu time spent up to now is 57.9 secs Computing kpt #: 127 total cpu time spent up to now is 58.3 secs Computing kpt #: 128 total cpu time spent up to now is 58.6 secs Computing kpt #: 129 total cpu time spent up to now is 59.1 secs Computing kpt #: 130 total cpu time spent up to now is 59.4 secs Computing kpt #: 131 total cpu time spent up to now is 59.9 secs Computing kpt #: 132 total cpu time spent up to now is 60.3 secs Computing kpt #: 133 total cpu time spent up to now is 60.7 secs Computing kpt #: 134 total cpu time spent up to now is 61.1 secs Computing kpt #: 135 total cpu time spent up to now is 61.5 secs Computing kpt #: 136 total cpu time spent up to now is 61.9 secs Computing kpt #: 137 total cpu time spent up to now is 62.3 secs Computing kpt #: 138 total cpu time spent up to now is 62.7 secs Computing kpt #: 139 total cpu time spent up to now is 63.1 secs Computing kpt #: 140 total cpu time spent up to now is 63.5 secs Computing kpt #: 141 total cpu time spent up to now is 63.9 secs Computing kpt #: 142 total cpu time spent up to now is 64.3 secs Computing kpt #: 143 total cpu time spent up to now is 64.7 secs Computing kpt #: 144 total cpu time spent up to now is 65.2 secs Computing kpt #: 145 total cpu time spent up to now is 65.7 secs Computing kpt #: 146 total cpu time spent up to now is 66.2 secs Computing kpt #: 147 total cpu time spent up to now is 66.7 secs Computing kpt #: 148 total cpu time spent up to now is 67.2 secs Computing kpt #: 149 total cpu time spent up to now is 67.7 secs Computing kpt #: 150 total cpu time spent up to now is 68.2 secs Computing kpt #: 151 total cpu time spent up to now is 68.7 secs Computing kpt #: 152 total cpu time spent up to now is 69.2 secs Computing kpt #: 153 total cpu time spent up to now is 69.7 secs Computing kpt #: 154 total cpu time spent up to now is 70.2 secs Computing kpt #: 155 total cpu time spent up to now is 70.6 secs Computing kpt #: 156 total cpu time spent up to now is 71.1 secs Computing kpt #: 157 total cpu time spent up to now is 71.6 secs Computing kpt #: 158 total cpu time spent up to now is 72.1 secs Computing kpt #: 159 total cpu time spent up to now is 72.6 secs Computing kpt #: 160 total cpu time spent up to now is 73.1 secs Computing kpt #: 161 total cpu time spent up to now is 73.5 secs Computing kpt #: 162 total cpu time spent up to now is 74.0 secs Computing kpt #: 163 total cpu time spent up to now is 74.3 secs Computing kpt #: 164 total cpu time spent up to now is 74.7 secs Computing kpt #: 165 total cpu time spent up to now is 75.1 secs Computing kpt #: 166 total cpu time spent up to now is 75.5 secs Computing kpt #: 167 total cpu time spent up to now is 75.9 secs Computing kpt #: 168 total cpu time spent up to now is 76.3 secs Computing kpt #: 169 total cpu time spent up to now is 76.7 secs Computing kpt #: 170 total cpu time spent up to now is 77.1 secs Computing kpt #: 171 total cpu time spent up to now is 77.5 secs Computing kpt #: 172 total cpu time spent up to now is 77.9 secs Computing kpt #: 173 total cpu time spent up to now is 78.3 secs Computing kpt #: 174 total cpu time spent up to now is 78.6 secs Computing kpt #: 175 total cpu time spent up to now is 79.1 secs Computing kpt #: 176 total cpu time spent up to now is 79.5 secs Computing kpt #: 177 total cpu time spent up to now is 79.9 secs Computing kpt #: 178 total cpu time spent up to now is 80.3 secs Computing kpt #: 179 total cpu time spent up to now is 80.7 secs Computing kpt #: 180 total cpu time spent up to now is 81.1 secs Computing kpt #: 181 total cpu time spent up to now is 81.5 secs Computing kpt #: 182 total cpu time spent up to now is 81.9 secs Computing kpt #: 183 total cpu time spent up to now is 82.3 secs Computing kpt #: 184 total cpu time spent up to now is 82.7 secs Computing kpt #: 185 total cpu time spent up to now is 83.1 secs Computing kpt #: 186 total cpu time spent up to now is 83.5 secs Computing kpt #: 187 total cpu time spent up to now is 83.9 secs Computing kpt #: 188 total cpu time spent up to now is 84.3 secs Computing kpt #: 189 total cpu time spent up to now is 84.7 secs Computing kpt #: 190 total cpu time spent up to now is 85.1 secs Computing kpt #: 191 total cpu time spent up to now is 85.5 secs Computing kpt #: 192 total cpu time spent up to now is 85.9 secs Computing kpt #: 193 total cpu time spent up to now is 86.3 secs Computing kpt #: 194 total cpu time spent up to now is 86.7 secs Computing kpt #: 195 total cpu time spent up to now is 87.1 secs Computing kpt #: 196 total cpu time spent up to now is 87.5 secs Computing kpt #: 197 total cpu time spent up to now is 87.9 secs Computing kpt #: 198 total cpu time spent up to now is 88.3 secs Computing kpt #: 199 total cpu time spent up to now is 88.7 secs Computing kpt #: 200 total cpu time spent up to now is 89.1 secs Computing kpt #: 201 total cpu time spent up to now is 89.5 secs Computing kpt #: 202 total cpu time spent up to now is 89.9 secs Computing kpt #: 203 total cpu time spent up to now is 90.3 secs Computing kpt #: 204 total cpu time spent up to now is 90.6 secs Computing kpt #: 205 total cpu time spent up to now is 91.0 secs Computing kpt #: 206 total cpu time spent up to now is 91.4 secs Computing kpt #: 207 total cpu time spent up to now is 91.8 secs Computing kpt #: 208 total cpu time spent up to now is 92.3 secs Computing kpt #: 209 total cpu time spent up to now is 92.7 secs Computing kpt #: 210 total cpu time spent up to now is 93.1 secs Computing kpt #: 211 total cpu time spent up to now is 93.5 secs Computing kpt #: 212 total cpu time spent up to now is 93.9 secs Computing kpt #: 213 total cpu time spent up to now is 94.3 secs Computing kpt #: 214 total cpu time spent up to now is 94.7 secs Computing kpt #: 215 total cpu time spent up to now is 95.1 secs Computing kpt #: 216 total cpu time spent up to now is 95.5 secs Computing kpt #: 217 total cpu time spent up to now is 95.9 secs Computing kpt #: 218 total cpu time spent up to now is 96.4 secs Computing kpt #: 219 total cpu time spent up to now is 96.8 secs Computing kpt #: 220 total cpu time spent up to now is 97.2 secs Computing kpt #: 221 total cpu time spent up to now is 97.7 secs Computing kpt #: 222 total cpu time spent up to now is 98.1 secs Computing kpt #: 223 total cpu time spent up to now is 98.5 secs Computing kpt #: 224 total cpu time spent up to now is 99.0 secs Computing kpt #: 225 total cpu time spent up to now is 99.4 secs Computing kpt #: 226 total cpu time spent up to now is 99.9 secs Computing kpt #: 227 total cpu time spent up to now is 100.3 secs Computing kpt #: 228 total cpu time spent up to now is 100.7 secs Computing kpt #: 229 total cpu time spent up to now is 101.2 secs Computing kpt #: 230 total cpu time spent up to now is 101.6 secs Computing kpt #: 231 total cpu time spent up to now is 102.1 secs Computing kpt #: 232 total cpu time spent up to now is 102.5 secs Computing kpt #: 233 total cpu time spent up to now is 103.0 secs Computing kpt #: 234 total cpu time spent up to now is 103.5 secs Computing kpt #: 235 total cpu time spent up to now is 103.9 secs Computing kpt #: 236 total cpu time spent up to now is 104.3 secs Computing kpt #: 237 total cpu time spent up to now is 104.8 secs Computing kpt #: 238 total cpu time spent up to now is 105.2 secs Computing kpt #: 239 total cpu time spent up to now is 105.7 secs Computing kpt #: 240 total cpu time spent up to now is 106.1 secs Computing kpt #: 241 total cpu time spent up to now is 106.5 secs Computing kpt #: 242 total cpu time spent up to now is 107.0 secs Computing kpt #: 243 total cpu time spent up to now is 107.5 secs Computing kpt #: 244 total cpu time spent up to now is 107.9 secs Computing kpt #: 245 total cpu time spent up to now is 108.4 secs Computing kpt #: 246 total cpu time spent up to now is 108.8 secs Computing kpt #: 247 total cpu time spent up to now is 109.3 secs Computing kpt #: 248 total cpu time spent up to now is 109.7 secs Computing kpt #: 249 total cpu time spent up to now is 110.1 secs Computing kpt #: 250 total cpu time spent up to now is 110.6 secs Computing kpt #: 251 total cpu time spent up to now is 111.1 secs Computing kpt #: 252 total cpu time spent up to now is 111.5 secs Computing kpt #: 253 total cpu time spent up to now is 112.0 secs Computing kpt #: 254 total cpu time spent up to now is 112.5 secs Computing kpt #: 255 total cpu time spent up to now is 112.9 secs Computing kpt #: 256 total cpu time spent up to now is 113.4 secs Computing kpt #: 257 total cpu time spent up to now is 113.9 secs Computing kpt #: 258 total cpu time spent up to now is 114.4 secs Computing kpt #: 259 total cpu time spent up to now is 114.9 secs Computing kpt #: 260 total cpu time spent up to now is 115.4 secs Computing kpt #: 261 total cpu time spent up to now is 115.8 secs Computing kpt #: 262 total cpu time spent up to now is 116.3 secs Computing kpt #: 263 total cpu time spent up to now is 116.7 secs Computing kpt #: 264 total cpu time spent up to now is 117.1 secs Computing kpt #: 265 total cpu time spent up to now is 117.5 secs Computing kpt #: 266 total cpu time spent up to now is 118.0 secs Computing kpt #: 267 total cpu time spent up to now is 118.4 secs Computing kpt #: 268 total cpu time spent up to now is 118.8 secs Computing kpt #: 269 total cpu time spent up to now is 119.3 secs Computing kpt #: 270 total cpu time spent up to now is 119.7 secs Computing kpt #: 271 total cpu time spent up to now is 120.1 secs Computing kpt #: 272 total cpu time spent up to now is 120.5 secs Computing kpt #: 273 total cpu time spent up to now is 121.0 secs Computing kpt #: 274 total cpu time spent up to now is 121.5 secs Computing kpt #: 275 total cpu time spent up to now is 122.1 secs Computing kpt #: 276 total cpu time spent up to now is 122.6 secs Computing kpt #: 277 total cpu time spent up to now is 123.1 secs Computing kpt #: 278 total cpu time spent up to now is 123.5 secs Computing kpt #: 279 total cpu time spent up to now is 123.9 secs Computing kpt #: 280 total cpu time spent up to now is 124.3 secs Computing kpt #: 281 total cpu time spent up to now is 124.7 secs Computing kpt #: 282 total cpu time spent up to now is 125.1 secs Computing kpt #: 283 total cpu time spent up to now is 125.5 secs Computing kpt #: 284 total cpu time spent up to now is 125.9 secs Computing kpt #: 285 total cpu time spent up to now is 126.3 secs Computing kpt #: 286 total cpu time spent up to now is 126.7 secs Computing kpt #: 287 total cpu time spent up to now is 127.1 secs Computing kpt #: 288 total cpu time spent up to now is 127.5 secs Computing kpt #: 289 total cpu time spent up to now is 127.9 secs Computing kpt #: 290 total cpu time spent up to now is 128.3 secs Computing kpt #: 291 total cpu time spent up to now is 128.8 secs Computing kpt #: 292 total cpu time spent up to now is 129.1 secs Computing kpt #: 293 total cpu time spent up to now is 129.5 secs Computing kpt #: 294 total cpu time spent up to now is 130.0 secs Computing kpt #: 295 total cpu time spent up to now is 130.4 secs Computing kpt #: 296 total cpu time spent up to now is 130.9 secs Computing kpt #: 297 total cpu time spent up to now is 131.3 secs Computing kpt #: 298 total cpu time spent up to now is 131.8 secs Computing kpt #: 299 total cpu time spent up to now is 132.2 secs Computing kpt #: 300 total cpu time spent up to now is 132.7 secs Computing kpt #: 301 total cpu time spent up to now is 133.1 secs Computing kpt #: 302 total cpu time spent up to now is 133.5 secs Computing kpt #: 303 total cpu time spent up to now is 134.0 secs Computing kpt #: 304 total cpu time spent up to now is 134.4 secs Computing kpt #: 305 total cpu time spent up to now is 134.8 secs Computing kpt #: 306 total cpu time spent up to now is 135.2 secs Computing kpt #: 307 total cpu time spent up to now is 135.6 secs Computing kpt #: 308 total cpu time spent up to now is 136.1 secs Computing kpt #: 309 total cpu time spent up to now is 136.5 secs Computing kpt #: 310 total cpu time spent up to now is 136.9 secs Computing kpt #: 311 total cpu time spent up to now is 137.3 secs Computing kpt #: 312 total cpu time spent up to now is 137.7 secs Computing kpt #: 313 total cpu time spent up to now is 138.1 secs Computing kpt #: 314 total cpu time spent up to now is 138.6 secs Computing kpt #: 315 total cpu time spent up to now is 139.0 secs Computing kpt #: 316 total cpu time spent up to now is 139.4 secs Computing kpt #: 317 total cpu time spent up to now is 139.9 secs Computing kpt #: 318 total cpu time spent up to now is 140.3 secs Computing kpt #: 319 total cpu time spent up to now is 140.7 secs Computing kpt #: 320 total cpu time spent up to now is 141.1 secs Computing kpt #: 321 total cpu time spent up to now is 141.6 secs Computing kpt #: 322 total cpu time spent up to now is 142.1 secs Computing kpt #: 323 total cpu time spent up to now is 142.5 secs Computing kpt #: 324 total cpu time spent up to now is 143.0 secs Computing kpt #: 325 total cpu time spent up to now is 143.5 secs Computing kpt #: 326 total cpu time spent up to now is 144.0 secs Computing kpt #: 327 total cpu time spent up to now is 144.4 secs Computing kpt #: 328 total cpu time spent up to now is 144.9 secs Computing kpt #: 329 total cpu time spent up to now is 145.4 secs Computing kpt #: 330 total cpu time spent up to now is 146.0 secs Computing kpt #: 331 total cpu time spent up to now is 146.4 secs Computing kpt #: 332 total cpu time spent up to now is 146.9 secs Computing kpt #: 333 total cpu time spent up to now is 147.4 secs Computing kpt #: 334 total cpu time spent up to now is 148.0 secs Computing kpt #: 335 total cpu time spent up to now is 148.4 secs Computing kpt #: 336 total cpu time spent up to now is 148.8 secs Computing kpt #: 337 total cpu time spent up to now is 149.3 secs Computing kpt #: 338 total cpu time spent up to now is 149.7 secs Computing kpt #: 339 total cpu time spent up to now is 150.2 secs Computing kpt #: 340 total cpu time spent up to now is 150.6 secs Computing kpt #: 341 total cpu time spent up to now is 151.0 secs Computing kpt #: 342 total cpu time spent up to now is 151.4 secs Computing kpt #: 343 total cpu time spent up to now is 151.8 secs Computing kpt #: 344 total cpu time spent up to now is 152.2 secs Computing kpt #: 345 total cpu time spent up to now is 152.7 secs Computing kpt #: 346 total cpu time spent up to now is 153.1 secs Computing kpt #: 347 total cpu time spent up to now is 153.5 secs Computing kpt #: 348 total cpu time spent up to now is 153.9 secs ethr = 3.57E-08, avg # of iterations = 19.3 total cpu time spent up to now is 153.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5923 PWs) bands (ev): -14.6571 -14.6571 -14.5481 -14.5481 -9.5335 -9.5335 -9.2859 -9.2859 -3.9284 -3.9284 -3.7637 -3.7637 -3.4897 -3.4897 -3.2514 -3.2514 -3.1990 -3.1990 -3.1228 -3.1228 -2.0097 -2.0097 -1.9362 -1.9362 -1.8107 -1.8107 -1.5868 -1.5868 4.1933 4.1933 5.1095 5.1095 5.5643 5.5643 6.3195 6.3195 k = 0.0087 0.0112-0.0000 ( 5925 PWs) bands (ev): -14.6569 -14.6569 -14.5481 -14.5481 -9.5333 -9.5333 -9.2861 -9.2860 -3.9398 -3.9256 -3.7685 -3.7528 -3.4895 -3.4892 -3.2575 -3.2485 -3.2067 -3.1921 -3.1268 -3.1210 -2.0087 -2.0080 -1.9350 -1.9344 -1.8114 -1.8108 -1.5864 -1.5864 4.1884 4.1897 5.1091 5.1109 5.5691 5.5697 6.3203 6.3204 k = 0.0174 0.0224-0.0000 ( 5923 PWs) bands (ev): -14.6565 -14.6564 -14.5480 -14.5480 -9.5327 -9.5327 -9.2866 -9.2865 -3.9574 -3.9325 -3.7662 -3.7382 -3.4883 -3.4879 -3.2661 -3.2496 -3.2142 -3.1863 -3.1330 -3.1212 -2.0047 -2.0034 -1.9308 -1.9294 -1.8128 -1.8116 -1.5853 -1.5852 4.1751 4.1776 5.1096 5.1130 5.5840 5.5853 6.3229 6.3230 k = 0.0262 0.0336-0.0000 ( 5935 PWs) bands (ev): -14.6557 -14.6557 -14.5478 -14.5478 -9.5316 -9.5316 -9.2876 -9.2873 -3.9791 -3.9475 -3.7583 -3.7223 -3.4863 -3.4858 -3.2769 -3.2555 -3.2211 -3.1818 -3.1416 -3.1231 -1.9979 -1.9961 -1.9238 -1.9216 -1.8149 -1.8130 -1.5834 -1.5833 4.1544 4.1579 5.1111 5.1157 5.6083 5.6105 6.3274 6.3275 k = 0.0349 0.0449-0.0000 ( 5943 PWs) bands (ev): -14.6547 -14.6546 -14.5476 -14.5476 -9.5301 -9.5301 -9.2888 -9.2885 -4.0033 -3.9681 -3.7474 -3.7066 -3.4832 -3.4829 -3.2897 -3.2658 -3.2273 -3.1787 -3.1521 -3.1265 -1.9884 -1.9863 -1.9147 -1.9110 -1.8177 -1.8148 -1.5808 -1.5807 4.1273 4.1316 5.1132 5.1186 5.6411 5.6444 6.3338 6.3340 k = 0.0436 0.0561-0.0000 ( 5951 PWs) bands (ev): -14.6533 -14.6533 -14.5473 -14.5473 -9.5282 -9.5282 -9.2904 -9.2900 -4.0291 -3.9922 -3.7357 -3.6922 -3.4792 -3.4791 -3.3042 -3.2797 -3.2338 -3.1771 -3.1645 -3.1310 -1.9763 -1.9743 -1.9039 -1.8982 -1.8209 -1.8164 -1.5776 -1.5774 4.0953 4.1001 5.1158 5.1214 5.6812 5.6859 6.3424 6.3427 k = 0.0523 0.0673-0.0000 ( 5957 PWs) bands (ev): -14.6517 -14.6516 -14.5469 -14.5469 -9.5259 -9.5258 -9.2922 -9.2918 -4.0559 -4.0183 -3.7247 -3.6799 -3.4745 -3.4738 -3.3202 -3.2961 -3.2414 -3.1789 -3.1765 -3.1363 -1.9618 -1.9603 -1.8927 -1.8836 -1.8242 -1.8172 -1.5738 -1.5735 4.0596 4.0648 5.1184 5.1241 5.7276 5.7337 6.3534 6.3538 k = 0.0611 0.0785-0.0000 ( 5953 PWs) bands (ev): -14.6498 -14.6497 -14.5465 -14.5465 -9.5232 -9.5231 -9.2943 -9.2938 -4.0831 -4.0455 -3.7155 -3.6701 -3.4689 -3.4676 -3.3373 -3.3144 -3.2500 -3.1935 -3.1782 -3.1425 -1.9452 -1.9447 -1.8826 -1.8685 -1.8265 -1.8156 -1.5694 -1.5691 4.0216 4.0269 5.1211 5.1265 5.7790 5.7868 6.3671 6.3676 k = 0.0698 0.0897-0.0000 ( 5947 PWs) bands (ev): -14.6476 -14.6476 -14.5461 -14.5460 -9.5200 -9.5200 -9.2965 -9.2960 -4.1105 -4.0732 -3.7087 -3.6634 -3.4624 -3.4608 -3.3551 -3.3342 -3.2594 -3.2090 -3.1810 -3.1493 -1.9284 -1.9269 -1.8761 -1.8556 -1.8249 -1.8098 -1.5646 -1.5641 3.9823 3.9876 5.1235 5.1285 5.8344 5.8439 6.3836 6.3843 k = 0.0785 0.1009-0.0000 ( 5943 PWs) bands (ev): -14.6452 -14.6451 -14.5455 -14.5455 -9.5165 -9.5165 -9.2990 -9.2983 -4.1378 -4.1009 -3.7048 -3.6598 -3.4553 -3.4544 -3.3726 -3.3550 -3.2692 -3.2245 -3.1852 -3.1568 -1.9126 -1.9071 -1.8744 -1.8492 -1.8147 -1.7987 -1.5594 -1.5587 3.9427 3.9479 5.1255 5.1300 5.8928 5.9041 6.4034 6.4042 k = 0.0872 0.1121-0.0000 ( 5931 PWs) bands (ev): -14.6426 -14.6424 -14.5450 -14.5449 -9.5127 -9.5126 -9.3015 -9.3008 -4.1646 -4.1284 -3.7041 -3.6596 -3.4507 -3.4486 -3.3877 -3.3757 -3.2790 -3.2396 -3.1907 -3.1650 -1.8998 -1.8864 -1.8767 -1.8455 -1.7976 -1.7834 -1.5538 -1.5530 3.9038 3.9088 5.1270 5.1310 5.9533 5.9664 6.4265 6.4275 k = 0.0960 0.1234-0.0000 ( 5943 PWs) bands (ev): -14.6397 -14.6395 -14.5444 -14.5443 -9.5085 -9.5085 -9.3042 -9.3034 -4.1908 -4.1554 -3.7067 -3.6629 -3.4543 -3.4452 -3.3959 -3.3934 -3.2884 -3.2536 -3.1975 -3.1739 -1.8935 -1.8819 -1.8649 -1.8376 -1.7780 -1.7655 -1.5479 -1.5469 3.8662 3.8710 5.1279 5.1313 6.0153 6.0302 6.4531 6.4544 k = 0.1047 0.1346-0.0000 ( 5947 PWs) bands (ev): -14.6365 -14.6364 -14.5438 -14.5437 -9.5040 -9.5040 -9.3068 -9.3060 -4.2162 -4.1816 -3.7127 -3.6694 -3.4679 -3.4525 -3.4008 -3.3949 -3.2970 -3.2661 -3.2056 -3.1836 -1.8943 -1.8887 -1.8432 -1.8236 -1.7575 -1.7462 -1.5417 -1.5405 3.8306 3.8352 5.1280 5.1309 6.0780 6.0947 6.4836 6.4850 k = 0.1134 0.1458-0.0000 ( 5943 PWs) bands (ev): -14.6332 -14.6331 -14.5432 -14.5431 -9.4992 -9.4992 -9.3095 -9.3085 -4.2405 -4.2068 -3.7218 -3.6792 -3.4881 -3.4720 -3.3966 -3.3884 -3.3044 -3.2766 -3.2147 -3.1939 -1.8995 -1.8967 -1.8216 -1.8063 -1.7367 -1.7264 -1.5353 -1.5339 3.7974 3.8018 5.1271 5.1296 6.1409 6.1594 6.5179 6.5195 k = 0.1221 0.1570-0.0000 ( 5931 PWs) bands (ev): -14.6297 -14.6296 -14.5425 -14.5425 -9.4940 -9.4940 -9.3120 -9.3110 -4.2637 -4.2307 -3.7337 -3.6919 -3.5117 -3.4971 -3.3876 -3.3799 -3.3106 -3.2848 -3.2248 -3.2049 -1.9071 -1.9056 -1.8005 -1.7880 -1.7162 -1.7067 -1.5287 -1.5270 3.7672 3.7714 5.1252 5.1273 6.2035 6.2238 6.5561 6.5578 k = 0.1308 0.1682-0.0000 ( 5921 PWs) bands (ev): -14.6261 -14.6259 -14.5419 -14.5418 -9.4887 -9.4886 -9.3143 -9.3132 -4.2855 -4.2534 -3.7481 -3.7073 -3.5373 -3.5247 -3.3772 -3.3709 -3.3153 -3.2908 -3.2357 -3.2165 -1.9160 -1.9152 -1.7801 -1.7698 -1.6961 -1.6873 -1.5220 -1.5200 3.7402 3.7442 5.1221 5.1239 6.2654 6.2875 6.5977 6.5981 k = 0.1396 0.1794-0.0000 ( 5921 PWs) bands (ev): -14.6222 -14.6221 -14.5412 -14.5412 -9.4831 -9.4830 -9.3165 -9.3153 -4.3058 -4.2746 -3.7647 -3.7249 -3.5643 -3.5536 -3.3671 -3.3622 -3.3182 -3.2948 -3.2472 -3.2285 -1.9258 -1.9255 -1.7608 -1.7525 -1.6767 -1.6687 -1.5152 -1.5128 3.7167 3.7206 5.1177 5.1193 6.3264 6.3501 6.5901 6.5903 k = 0.1483 0.1906-0.0000 ( 5925 PWs) bands (ev): -14.6183 -14.6182 -14.5406 -14.5405 -9.4773 -9.4772 -9.3184 -9.3171 -4.3246 -4.2942 -3.7829 -3.7443 -3.5925 -3.5835 -3.3587 -3.3541 -3.3187 -3.2976 -3.2585 -3.2406 -1.9363 -1.9362 -1.7429 -1.7365 -1.6582 -1.6511 -1.5083 -1.5056 3.6968 3.7006 5.1118 5.1134 6.3861 6.4114 6.5664 6.5667 k = 0.1570 0.2019-0.0000 ( 5931 PWs) bands (ev): -14.6142 -14.6141 -14.5400 -14.5399 -9.4713 -9.4712 -9.3199 -9.3186 -4.3416 -4.3121 -3.8025 -3.7650 -3.6216 -3.6142 -3.3536 -3.3467 -3.3160 -3.3011 -3.2681 -3.2526 -1.9475 -1.9474 -1.7266 -1.7223 -1.6407 -1.6347 -1.5013 -1.4983 3.6807 3.6846 5.1045 5.1060 6.4442 6.4711 6.5443 6.5451 k = 0.1657 0.2131-0.0000 ( 5915 PWs) bands (ev): -14.6101 -14.6099 -14.5394 -14.5393 -9.4652 -9.4650 -9.3211 -9.3197 -4.3568 -4.3281 -3.8228 -3.7867 -3.6514 -3.6454 -3.3528 -3.3397 -3.3098 -3.3080 -3.2738 -3.2639 -1.9591 -1.9590 -1.7121 -1.7099 -1.6244 -1.6196 -1.4944 -1.4910 3.6684 3.6723 5.0955 5.0971 6.4983 6.5234 6.5279 6.5300 k = 0.1745 0.2243-0.0000 ( 5915 PWs) bands (ev): -14.6059 -14.6057 -14.5388 -14.5387 -9.4589 -9.4586 -9.3219 -9.3205 -4.3702 -4.3423 -3.8437 -3.8090 -3.6819 -3.6771 -3.3558 -3.3331 -3.3194 -3.3021 -3.2751 -3.2735 -1.9711 -1.9709 -1.6998 -1.6997 -1.6095 -1.6061 -1.4875 -1.4839 3.6597 3.6639 5.0850 5.0867 6.5041 6.5060 6.5593 6.5854 k = 0.1832 0.2355-0.0000 ( 5923 PWs) bands (ev): -14.6016 -14.6014 -14.5383 -14.5382 -9.4524 -9.4522 -9.3222 -9.3207 -4.3817 -4.3546 -3.8648 -3.8314 -3.7129 -3.7091 -3.3620 -3.3341 -3.3262 -3.2963 -3.2788 -3.2739 -1.9834 -1.9833 -1.6919 -1.6896 -1.5959 -1.5941 -1.4807 -1.4768 3.6547 3.6591 5.0728 5.0748 6.4893 6.4901 6.6114 6.6392 k = 0.1919 0.2467-0.0000 ( 5923 PWs) bands (ev): -14.5973 -14.5971 -14.5378 -14.5377 -9.4459 -9.4455 -9.3221 -9.3205 -4.3911 -4.3648 -3.8857 -3.8538 -3.7441 -3.7413 -3.3711 -3.3500 -3.3198 -3.2973 -3.2754 -3.2719 -1.9961 -1.9959 -1.6865 -1.6818 -1.5838 -1.5836 -1.4740 -1.4700 3.6530 3.6579 5.0591 5.0614 6.4759 6.4764 6.6616 6.6901 k = 0.2006 0.2579-0.0000 ( 5915 PWs) bands (ev): -14.5930 -14.5928 -14.5373 -14.5372 -9.4392 -9.4388 -9.3214 -9.3198 -4.3985 -4.3730 -3.9063 -3.8759 -3.7756 -3.7737 -3.3828 -3.3669 -3.3133 -3.3014 -3.2700 -3.2673 -2.0090 -2.0088 -1.6835 -1.6765 -1.5748 -1.5733 -1.4674 -1.4633 3.6545 3.6598 5.0439 5.0467 6.4647 6.4649 6.7084 6.7366 k = 0.2094 0.2691-0.0000 ( 5907 PWs) bands (ev): -14.5887 -14.5885 -14.5369 -14.5368 -9.4324 -9.4320 -9.3202 -9.3186 -4.4038 -4.3792 -3.9263 -3.8975 -3.8070 -3.8060 -3.3966 -3.3845 -3.3069 -3.3054 -3.2686 -3.2586 -2.0221 -2.0219 -1.6829 -1.6739 -1.5677 -1.5645 -1.4610 -1.4570 3.6588 3.6647 5.0275 5.0307 6.4556 6.4557 6.7498 6.7751 k = 0.2181 0.2804-0.0000 ( 5911 PWs) bands (ev): -14.5844 -14.5842 -14.5365 -14.5364 -9.4256 -9.4251 -9.3185 -9.3168 -4.4071 -4.3832 -3.9456 -3.9184 -3.8384 -3.8383 -3.4120 -3.4026 -3.3091 -3.3007 -3.2678 -3.2499 -2.0354 -2.0352 -1.6849 -1.6739 -1.5622 -1.5573 -1.4548 -1.4509 3.6655 3.6722 5.0099 5.0136 6.4488 6.4488 6.7802 6.7929 k = 0.2268 0.2916-0.0000 ( 5903 PWs) bands (ev): -14.5802 -14.5800 -14.5361 -14.5361 -9.4186 -9.4181 -9.3163 -9.3145 -4.4082 -4.3852 -3.9639 -3.9387 -3.8703 -3.8693 -3.4285 -3.4210 -3.3128 -3.2952 -3.2675 -3.2417 -2.0488 -2.0487 -1.6892 -1.6765 -1.5584 -1.5520 -1.4488 -1.4451 3.6744 3.6818 4.9915 4.9957 6.4441 6.4443 6.7729 6.7832 k = 0.2355 0.3028-0.0000 ( 5895 PWs) bands (ev): -14.5761 -14.5759 -14.5357 -14.5357 -9.4115 -9.4110 -9.3135 -9.3118 -4.4072 -4.3852 -3.9811 -3.9583 -3.9021 -3.8996 -3.4458 -3.4397 -3.3168 -3.2913 -3.2668 -3.2339 -2.0624 -2.0623 -1.6959 -1.6817 -1.5563 -1.5485 -1.4430 -1.4396 3.6849 3.6932 4.9724 4.9771 6.4416 6.4420 6.7354 6.7546 k = 0.2443 0.3140-0.0000 ( 5911 PWs) bands (ev): -14.5721 -14.5720 -14.5354 -14.5354 -9.4043 -9.4038 -9.3103 -9.3086 -4.4042 -4.3831 -3.9973 -3.9777 -3.9333 -3.9287 -3.4637 -3.4586 -3.3215 -3.2904 -3.2648 -3.2267 -2.0760 -2.0759 -1.7048 -1.6894 -1.5561 -1.5470 -1.4374 -1.4343 3.6968 3.7060 4.9530 4.9582 6.4413 6.4419 6.6963 6.7175 k = 0.2530 0.3252-0.0000 ( 5907 PWs) bands (ev): -14.5682 -14.5681 -14.5350 -14.5350 -9.3969 -9.3964 -9.3066 -9.3049 -4.3991 -4.3790 -4.0125 -3.9976 -3.9638 -3.9555 -3.4818 -3.4775 -3.3270 -3.2929 -3.2608 -3.2200 -2.0897 -2.0896 -1.7158 -1.6994 -1.5577 -1.5475 -1.4319 -1.4293 3.7096 3.7199 4.9334 4.9391 6.4431 6.4440 6.6598 6.6811 k = 0.2617 0.3364-0.0000 ( 5903 PWs) bands (ev): -14.5646 -14.5645 -14.5346 -14.5346 -9.3894 -9.3889 -9.3025 -9.3008 -4.3920 -4.3730 -4.0271 -4.0192 -3.9928 -3.9787 -3.5002 -3.4965 -3.3335 -3.2983 -3.2555 -3.2138 -2.1033 -2.1033 -1.7288 -1.7116 -1.5612 -1.5502 -1.4267 -1.4244 3.7232 3.7344 4.9139 4.9200 6.4470 6.4482 6.6270 6.6478 k = 0.2704 0.3476-0.0000 ( 5907 PWs) bands (ev): -14.5612 -14.5611 -14.5342 -14.5342 -9.3817 -9.3812 -9.2981 -9.2964 -4.3829 -4.3651 -4.0435 -4.0432 -4.0183 -3.9973 -3.5186 -3.5153 -3.3411 -3.3061 -3.2496 -3.2081 -2.1170 -2.1170 -1.7436 -1.7258 -1.5668 -1.5551 -1.4215 -1.4196 3.7372 3.7495 4.8947 4.9011 6.4527 6.4545 6.5984 6.6182 k = 0.2791 0.3589-0.0000 ( 5917 PWs) bands (ev): -14.5582 -14.5581 -14.5335 -14.5335 -9.3739 -9.3734 -9.2934 -9.2918 -4.3720 -4.3555 -4.0696 -4.0647 -4.0361 -4.0118 -3.5370 -3.5340 -3.3498 -3.3157 -3.2436 -3.2029 -2.1305 -2.1305 -1.7600 -1.7419 -1.5744 -1.5622 -1.4165 -1.4149 3.7516 3.7649 4.8757 4.8823 6.4601 6.4627 6.5740 6.5926 k = 0.2879 0.3701-0.0000 ( 5913 PWs) bands (ev): -14.5555 -14.5554 -14.5327 -14.5327 -9.3658 -9.3653 -9.2884 -9.2869 -4.3592 -4.3442 -4.0966 -4.0905 -4.0470 -4.0233 -3.5552 -3.5525 -3.3598 -3.3270 -3.2377 -3.1981 -2.1440 -2.1440 -1.7779 -1.7596 -1.5842 -1.5716 -1.4116 -1.4103 3.7663 3.7805 4.8572 4.8639 6.4689 6.4727 6.5539 6.5707 k = 0.2966 0.3813-0.0000 ( 5905 PWs) bands (ev): -14.5532 -14.5532 -14.5317 -14.5316 -9.3575 -9.3571 -9.2832 -9.2818 -4.3446 -4.3314 -4.1237 -4.1172 -4.0545 -4.0323 -3.5732 -3.5707 -3.3710 -3.3399 -3.2319 -3.1939 -2.1572 -2.1572 -1.7972 -1.7787 -1.5960 -1.5832 -1.4069 -1.4057 3.7813 3.7964 4.8391 4.8457 6.4780 6.4843 6.5386 6.5523 k = 0.3053 0.3925-0.0000 ( 5897 PWs) bands (ev): -14.5515 -14.5514 -14.5303 -14.5303 -9.3491 -9.3487 -9.2779 -9.2765 -4.3284 -4.3175 -4.1505 -4.1435 -4.0595 -4.0392 -3.5909 -3.5885 -3.3834 -3.3541 -3.2264 -3.1900 -2.1703 -2.1703 -1.8175 -1.7991 -1.6098 -1.5969 -1.4022 -1.4013 3.7969 3.8126 4.8215 4.8279 6.4852 6.4973 6.5297 6.5371 k = 0.3140 0.4037-0.0000 ( 5895 PWs) bands (ev): -14.5502 -14.5502 -14.5286 -14.5286 -9.3404 -9.3401 -9.2726 -9.2712 -4.3107 -4.3027 -4.1766 -4.1685 -4.0624 -4.0442 -3.6083 -3.6059 -3.3970 -3.3696 -3.2212 -3.1867 -2.1832 -2.1831 -1.8389 -1.8206 -1.6257 -1.6128 -1.3977 -1.3969 3.8130 3.8294 4.8042 4.8102 6.4863 6.5095 6.5265 6.5309 k = 0.3228 0.4149-0.0000 ( 5909 PWs) bands (ev): -14.5494 -14.5494 -14.5267 -14.5267 -9.3317 -9.3313 -9.2672 -9.2659 -4.2917 -4.2881 -4.2019 -4.1915 -4.0634 -4.0474 -3.6252 -3.6229 -3.4116 -3.3862 -3.2163 -3.1837 -2.1957 -2.1957 -1.8611 -1.8430 -1.6435 -1.6307 -1.3933 -1.3927 3.8300 3.8468 4.7874 4.7928 6.4809 6.5078 6.5325 6.5413 k = 0.3315 0.4261-0.0000 ( 5906 PWs) bands (ev): -14.5490 -14.5490 -14.5246 -14.5246 -9.3228 -9.3225 -9.2618 -9.2606 -4.2762 -4.2720 -4.2258 -4.2099 -4.0625 -4.0490 -3.6417 -3.6394 -3.4271 -3.4039 -3.2118 -3.1812 -2.2080 -2.2080 -1.8840 -1.8663 -1.6630 -1.6505 -1.3890 -1.3885 3.8482 3.8653 4.7709 4.7756 6.4728 6.4979 6.5485 6.5567 k = 0.3402 0.4374-0.0000 ( 5910 PWs) bands (ev): -14.5489 -14.5489 -14.5224 -14.5224 -9.3138 -9.3135 -9.2564 -9.2553 -4.2738 -4.2591 -4.2407 -4.2169 -4.0596 -4.0489 -3.6576 -3.6552 -3.4435 -3.4223 -3.2077 -3.1792 -2.2199 -2.2199 -1.9074 -1.8901 -1.6841 -1.6719 -1.3849 -1.3845 3.8677 3.8849 4.7548 4.7586 6.4633 6.4871 6.5657 6.5746 k = 0.3489 0.4486-0.0000 ( 5918 PWs) bands (ev): -14.5489 -14.5489 -14.5202 -14.5202 -9.3047 -9.3045 -9.2512 -9.2502 -4.2851 -4.2760 -4.2239 -4.2087 -4.0549 -4.0474 -3.6730 -3.6705 -3.4605 -3.4414 -3.2040 -3.1775 -2.2314 -2.2314 -1.9312 -1.9144 -1.7067 -1.6948 -1.3810 -1.3807 3.8888 3.9059 4.7391 4.7419 6.4527 6.4754 6.5808 6.5942 k = 0.3577 0.4598-0.0000 ( 5926 PWs) bands (ev): -14.5492 -14.5492 -14.5180 -14.5180 -9.2957 -9.2955 -9.2461 -9.2451 -4.3025 -4.2972 -4.2010 -4.1929 -4.0483 -4.0445 -3.6876 -3.6850 -3.4780 -3.4610 -3.2007 -3.1762 -2.2425 -2.2425 -1.9552 -1.9390 -1.7304 -1.7190 -1.3772 -1.3770 3.9117 3.9285 4.7239 4.7254 6.4409 6.4623 6.5801 6.6150 k = 0.3664 0.4710-0.0000 ( 5926 PWs) bands (ev): -14.5496 -14.5495 -14.5159 -14.5159 -9.2867 -9.2865 -9.2411 -9.2403 -4.3213 -4.3177 -4.1770 -4.1746 -4.0403 -4.0399 -3.7016 -3.6988 -3.4959 -3.4809 -3.1978 -3.1754 -2.2532 -2.2531 -1.9794 -1.9637 -1.7552 -1.7442 -1.3737 -1.3734 3.9365 3.9528 4.7091 4.7092 6.4277 6.4472 6.5497 6.5921 k = 0.3751 0.4822-0.0000 ( 5920 PWs) bands (ev): -14.5500 -14.5500 -14.5138 -14.5138 -9.2778 -9.2777 -9.2363 -9.2356 -4.3398 -4.3373 -4.1554 -4.1523 -4.0350 -4.0298 -3.7149 -3.7118 -3.5140 -3.5009 -3.1953 -3.1748 -2.2634 -2.2633 -2.0034 -1.9885 -1.7805 -1.7701 -1.3703 -1.3701 3.9634 3.9789 4.6934 4.6948 6.4130 6.4291 6.5107 6.5469 k = 0.3838 0.4934-0.0000 ( 5920 PWs) bands (ev): -14.5505 -14.5505 -14.5119 -14.5119 -9.2691 -9.2691 -9.2318 -9.2311 -4.3576 -4.3557 -4.1363 -4.1273 -4.0288 -4.0179 -3.7273 -3.7240 -3.5321 -3.5208 -3.1931 -3.1746 -2.2731 -2.2730 -2.0272 -2.0131 -1.8063 -1.7965 -1.3671 -1.3669 3.9923 4.0069 4.6780 4.6810 6.3964 6.4058 6.4728 6.5014 k = 0.3925 0.5046-0.0000 ( 5928 PWs) bands (ev): -14.5511 -14.5510 -14.5101 -14.5101 -9.2607 -9.2607 -9.2275 -9.2269 -4.3745 -4.3730 -4.1175 -4.1022 -4.0218 -4.0047 -3.7390 -3.7352 -3.5500 -3.5405 -3.1913 -3.1748 -2.2822 -2.2821 -2.0506 -2.0373 -1.8322 -1.8230 -1.3641 -1.3639 4.0233 4.0366 4.6629 4.6676 6.3740 6.3767 6.4412 6.4571 k = 0.4013 0.5159-0.0000 ( 5938 PWs) bands (ev): -14.5516 -14.5516 -14.5084 -14.5084 -9.2526 -9.2526 -9.2235 -9.2229 -4.3903 -4.3890 -4.0994 -4.0774 -4.0142 -3.9902 -3.7497 -3.7456 -3.5675 -3.5598 -3.1899 -3.1752 -2.2908 -2.2907 -2.0734 -2.0609 -1.8578 -1.8492 -1.3613 -1.3612 4.0561 4.0681 4.6481 4.6547 6.3336 6.3508 6.4170 6.4181 k = 0.4013 0.5159-0.0000 ( 5938 PWs) bands (ev): -14.5516 -14.5516 -14.5084 -14.5084 -9.2526 -9.2526 -9.2235 -9.2229 -4.3903 -4.3890 -4.0994 -4.0774 -4.0142 -3.9902 -3.7497 -3.7456 -3.5675 -3.5598 -3.1899 -3.1752 -2.2908 -2.2907 -2.0734 -2.0609 -1.8578 -1.8492 -1.3613 -1.3612 4.0561 4.0681 4.6481 4.6547 6.3336 6.3508 6.4170 6.4181 k = 0.3869 0.5159-0.0000 ( 5934 PWs) bands (ev): -14.5513 -14.5513 -14.5094 -14.5094 -9.2577 -9.2576 -9.2262 -9.2256 -4.3808 -4.3791 -4.1099 -4.0924 -4.0191 -3.9997 -3.7424 -3.7380 -3.5566 -3.5478 -3.1908 -3.1749 -2.2855 -2.2841 -2.0590 -2.0460 -1.8420 -1.8330 -1.3637 -1.3632 4.0358 4.0486 4.6575 4.6629 6.3595 6.3681 6.4318 6.4417 k = 0.3726 0.5159-0.0000 ( 5921 PWs) bands (ev): -14.5512 -14.5512 -14.5106 -14.5106 -9.2630 -9.2629 -9.2294 -9.2288 -4.3716 -4.3688 -4.1191 -4.1067 -4.0240 -4.0094 -3.7328 -3.7277 -3.5454 -3.5356 -3.1919 -3.1748 -2.2787 -2.2760 -2.0437 -2.0301 -1.8262 -1.8167 -1.3674 -1.3663 4.0166 4.0303 4.6675 4.6718 6.3816 6.3828 6.4499 6.4678 k = 0.3583 0.5159-0.0000 ( 5914 PWs) bands (ev): -14.5512 -14.5511 -14.5119 -14.5119 -9.2685 -9.2683 -9.2331 -9.2325 -4.3633 -4.3588 -4.1271 -4.1191 -4.0288 -4.0190 -3.7209 -3.7148 -3.5338 -3.5230 -3.1933 -3.1749 -2.2705 -2.2664 -2.0276 -2.0134 -1.8103 -1.8005 -1.3722 -1.3705 3.9988 4.0132 4.6781 4.6814 6.3945 6.3989 6.4698 6.4925 k = 0.3439 0.5159-0.0000 ( 5911 PWs) bands (ev): -14.5513 -14.5512 -14.5132 -14.5132 -9.2742 -9.2740 -9.2373 -9.2366 -4.3566 -4.3500 -4.1361 -4.1268 -4.0345 -4.0269 -3.7067 -3.6996 -3.5219 -3.5101 -3.1948 -3.1752 -2.2609 -2.2555 -2.0108 -1.9960 -1.7946 -1.7843 -1.3782 -1.3759 3.9823 3.9974 4.6893 4.6916 6.4031 6.4086 6.4879 6.5114 k = 0.3296 0.5159-0.0000 ( 5909 PWs) bands (ev): -14.5515 -14.5514 -14.5146 -14.5146 -9.2800 -9.2798 -9.2419 -9.2412 -4.3524 -4.3432 -4.1463 -4.1293 -4.0420 -4.0305 -3.6903 -3.6824 -3.5097 -3.4969 -3.1967 -3.1757 -2.2500 -2.2433 -1.9933 -1.9779 -1.7792 -1.7684 -1.3854 -1.3824 3.9673 3.9829 4.7011 4.7024 6.4044 6.4078 6.5007 6.5221 k = 0.3153 0.5159-0.0000 ( 5915 PWs) bands (ev): -14.5518 -14.5517 -14.5161 -14.5161 -9.2859 -9.2857 -9.2469 -9.2462 -4.3511 -4.3392 -4.1557 -4.1289 -4.0489 -4.0303 -3.6720 -3.6634 -3.4972 -3.4835 -3.1987 -3.1765 -2.2381 -2.2300 -1.9753 -1.9593 -1.7640 -1.7527 -1.3938 -1.3900 3.9537 3.9698 4.7133 4.7138 6.3911 6.3943 6.5097 6.5296 k = 0.3010 0.5159-0.0000 ( 5911 PWs) bands (ev): -14.5522 -14.5521 -14.5176 -14.5176 -9.2919 -9.2916 -9.2522 -9.2514 -4.3529 -4.3384 -4.1640 -4.1282 -4.0520 -4.0264 -3.6521 -3.6429 -3.4844 -3.4699 -3.2010 -3.1776 -2.2251 -2.2158 -1.9569 -1.9403 -1.7492 -1.7374 -1.4033 -1.3987 3.9416 3.9581 4.7255 4.7260 6.3613 6.3672 6.5201 6.5404 k = 0.2866 0.5159-0.0000 ( 5909 PWs) bands (ev): -14.5526 -14.5526 -14.5191 -14.5191 -9.2979 -9.2976 -9.2577 -9.2569 -4.3575 -4.3410 -4.1718 -4.1301 -4.0483 -4.0182 -3.6309 -3.6212 -3.4714 -3.4561 -3.2036 -3.1790 -2.2113 -2.2007 -1.9381 -1.9210 -1.7350 -1.7226 -1.4140 -1.4083 3.9311 3.9479 4.7377 4.7389 6.3201 6.3274 6.5340 6.5551 k = 0.2723 0.5159-0.0000 ( 5914 PWs) bands (ev): -14.5532 -14.5531 -14.5207 -14.5207 -9.3038 -9.3035 -9.2635 -9.2627 -4.3644 -4.3466 -4.1795 -4.1361 -4.0370 -4.0057 -3.6088 -3.5985 -3.4581 -3.4422 -3.2063 -3.1806 -2.1967 -2.1850 -1.9191 -1.9015 -1.7214 -1.7084 -1.4257 -1.4189 3.9221 3.9391 4.7501 4.7521 6.2714 6.2791 6.5508 6.5723 k = 0.2580 0.5159-0.0000 ( 5912 PWs) bands (ev): -14.5538 -14.5537 -14.5223 -14.5223 -9.3097 -9.3094 -9.2694 -9.2685 -4.3730 -4.3545 -4.1875 -4.1453 -4.0193 -3.9890 -3.5860 -3.5752 -3.4446 -3.4282 -3.2093 -3.1825 -2.1815 -2.1687 -1.8999 -1.8818 -1.7084 -1.6948 -1.4384 -1.4304 3.9147 3.9318 4.7627 4.7653 6.2178 6.2255 6.5692 6.5910 k = 0.2436 0.5159-0.0000 ( 5918 PWs) bands (ev): -14.5544 -14.5544 -14.5239 -14.5239 -9.3155 -9.3151 -9.2753 -9.2745 -4.3828 -4.3642 -4.1960 -4.1563 -3.9971 -3.9687 -3.5629 -3.5516 -3.4307 -3.4140 -3.2124 -3.1847 -2.1659 -2.1520 -1.8807 -1.8623 -1.6963 -1.6820 -1.4520 -1.4425 3.9088 3.9259 4.7753 4.7785 6.1610 6.1685 6.5885 6.6101 k = 0.2293 0.5159-0.0000 ( 5922 PWs) bands (ev): -14.5551 -14.5551 -14.5255 -14.5255 -9.3211 -9.3207 -9.2814 -9.2805 -4.3932 -4.3750 -4.2048 -4.1682 -3.9720 -3.9454 -3.5398 -3.5281 -3.4167 -3.3999 -3.2157 -3.1871 -2.1499 -2.1350 -1.8616 -1.8428 -1.6851 -1.6699 -1.4664 -1.4552 3.9044 3.9215 4.7878 4.7914 6.1024 6.1096 6.6078 6.6291 k = 0.2150 0.5159-0.0000 ( 5918 PWs) bands (ev): -14.5558 -14.5558 -14.5271 -14.5270 -9.3265 -9.3262 -9.2873 -9.2865 -4.4039 -4.3864 -4.2138 -4.1804 -3.9448 -3.9198 -3.5172 -3.5049 -3.4023 -3.3857 -3.2191 -3.1898 -2.1338 -2.1180 -1.8427 -1.8236 -1.6749 -1.6587 -1.4815 -1.4682 3.9014 3.9184 4.8000 4.8041 6.0430 6.0498 6.6264 6.6473 k = 0.2006 0.5159-0.0000 ( 5922 PWs) bands (ev): -14.5566 -14.5565 -14.5286 -14.5286 -9.3317 -9.3314 -9.2933 -9.2925 -4.4147 -4.3981 -4.2230 -4.1926 -3.9164 -3.8926 -3.4953 -3.4825 -3.3877 -3.3716 -3.2226 -3.1927 -2.1177 -2.1010 -1.8241 -1.8048 -1.6658 -1.6484 -1.4971 -1.4814 3.8999 3.9166 4.8118 4.8162 5.9837 5.9902 6.6435 6.6638 k = 0.1863 0.5159-0.0000 ( 5922 PWs) bands (ev): -14.5573 -14.5572 -14.5301 -14.5300 -9.3367 -9.3363 -9.2991 -9.2983 -4.4253 -4.4097 -4.2320 -4.2045 -3.8871 -3.8644 -3.4744 -3.4610 -3.3729 -3.3578 -3.2261 -3.1957 -2.1016 -2.0842 -1.8059 -1.7865 -1.6580 -1.6391 -1.5131 -1.4944 3.8996 3.9160 4.8230 4.8278 5.9254 5.9314 6.6582 6.6776 k = 0.1720 0.5159-0.0000 ( 5910 PWs) bands (ev): -14.5580 -14.5580 -14.5315 -14.5315 -9.3414 -9.3410 -9.3047 -9.3039 -4.4355 -4.4210 -4.2408 -4.2160 -3.8576 -3.8356 -3.4547 -3.4406 -3.3580 -3.3442 -3.2294 -3.1989 -2.0858 -2.0678 -1.7883 -1.7689 -1.6515 -1.6308 -1.5294 -1.5070 3.9006 3.9165 4.8335 4.8385 5.8687 5.8742 6.6687 6.6868 k = 0.1576 0.5159-0.0000 ( 5910 PWs) bands (ev): -14.5587 -14.5587 -14.5328 -14.5328 -9.3457 -9.3454 -9.3101 -9.3093 -4.4453 -4.4319 -4.2492 -4.2270 -3.8282 -3.8068 -3.4366 -3.4216 -3.3433 -3.3312 -3.2325 -3.2022 -2.0703 -2.0520 -1.7714 -1.7522 -1.6465 -1.6236 -1.5456 -1.5187 3.9026 3.9180 4.8431 4.8484 5.8143 5.8193 6.6731 6.6892 k = 0.1433 0.5159-0.0000 ( 5918 PWs) bands (ev): -14.5594 -14.5594 -14.5341 -14.5341 -9.3498 -9.3494 -9.3152 -9.3145 -4.4544 -4.4423 -4.2571 -4.2373 -3.7993 -3.7784 -3.4200 -3.4041 -3.3290 -3.3189 -3.2351 -3.2055 -2.0554 -2.0369 -1.7554 -1.7367 -1.6429 -1.6176 -1.5616 -1.5294 3.9056 3.9203 4.8518 4.8572 5.7628 5.7673 6.6686 6.6817 k = 0.1290 0.5159-0.0000 ( 5923 PWs) bands (ev): -14.5601 -14.5600 -14.5353 -14.5353 -9.3535 -9.3531 -9.3200 -9.3193 -4.4629 -4.4519 -4.2644 -4.2469 -3.7713 -3.7509 -3.4051 -3.3882 -3.3155 -3.3076 -3.2371 -3.2087 -2.0411 -2.0226 -1.7405 -1.7226 -1.6404 -1.6128 -1.5770 -1.5386 3.9093 3.9232 4.8594 4.8648 5.7148 5.7188 6.6536 6.6632 k = 0.1146 0.5159-0.0000 ( 5923 PWs) bands (ev): -14.5607 -14.5606 -14.5364 -14.5364 -9.3568 -9.3565 -9.3244 -9.3238 -4.4705 -4.4608 -4.2710 -4.2557 -3.7446 -3.7249 -3.3919 -3.3740 -3.3033 -3.2975 -3.2380 -3.2116 -2.0275 -2.0093 -1.7272 -1.7105 -1.6385 -1.6094 -1.5911 -1.5463 3.9137 3.9266 4.8659 4.8713 5.6709 5.6742 6.6292 6.6359 k = 0.1003 0.5159-0.0000 ( 5919 PWs) bands (ev): -14.5612 -14.5612 -14.5373 -14.5373 -9.3597 -9.3594 -9.3285 -9.3279 -4.4774 -4.4688 -4.2769 -4.2637 -3.7195 -3.7007 -3.3802 -3.3617 -3.2932 -3.2884 -3.2378 -3.2143 -2.0147 -1.9973 -1.7160 -1.7006 -1.6363 -1.6096 -1.6013 -1.5526 3.9184 3.9302 4.8713 4.8765 5.6313 5.6341 6.5993 6.6039 k = 0.0860 0.5159-0.0000 ( 5911 PWs) bands (ev): -14.5617 -14.5617 -14.5382 -14.5382 -9.3623 -9.3620 -9.3320 -9.3315 -4.4833 -4.4760 -4.2820 -4.2708 -3.6963 -3.6787 -3.3701 -3.3515 -3.2858 -3.2802 -3.2362 -3.2164 -2.0030 -1.9866 -1.7080 -1.6930 -1.6329 -1.6173 -1.6027 -1.5580 3.9233 3.9338 4.8757 4.8806 5.5965 5.5988 6.5680 6.5714 k = 0.0717 0.5159-0.0000 ( 5904 PWs) bands (ev): -14.5621 -14.5621 -14.5389 -14.5389 -9.3644 -9.3642 -9.3351 -9.3347 -4.4883 -4.4822 -4.2863 -4.2770 -3.6755 -3.6596 -3.3615 -3.3436 -3.2804 -3.2732 -3.2336 -3.2179 -1.9923 -1.9776 -1.7035 -1.6879 -1.6301 -1.6222 -1.6027 -1.5627 3.9282 3.9372 4.8790 4.8835 5.5668 5.5686 6.5382 6.5408 k = 0.0573 0.5159-0.0000 ( 5907 PWs) bands (ev): -14.5625 -14.5625 -14.5395 -14.5395 -9.3662 -9.3660 -9.3377 -9.3373 -4.4923 -4.4874 -4.2897 -4.2823 -3.6574 -3.6437 -3.3543 -3.3381 -3.2761 -3.2680 -3.2304 -3.2189 -1.9829 -1.9702 -1.7020 -1.6860 -1.6310 -1.6179 -1.6035 -1.5672 3.9327 3.9401 4.8815 4.8854 5.5424 5.5436 6.5120 6.5140 k = 0.0430 0.5159-0.0000 ( 5906 PWs) bands (ev): -14.5628 -14.5628 -14.5400 -14.5400 -9.3675 -9.3674 -9.3397 -9.3394 -4.4953 -4.4917 -4.2921 -4.2866 -3.6423 -3.6314 -3.3482 -3.3350 -3.2723 -3.2647 -3.2273 -3.2194 -1.9749 -1.9648 -1.7017 -1.6875 -1.6299 -1.6107 -1.6053 -1.5719 3.9368 3.9425 4.8834 4.8864 5.5233 5.5242 6.4907 6.4922 k = 0.0287 0.5159-0.0000 ( 5903 PWs) bands (ev): -14.5630 -14.5630 -14.5404 -14.5404 -9.3685 -9.3684 -9.3411 -9.3409 -4.4973 -4.4949 -4.2936 -4.2900 -3.6306 -3.6229 -3.3433 -3.3339 -3.2690 -3.2630 -3.2246 -3.2197 -1.9685 -1.9614 -1.7015 -1.6910 -1.6262 -1.6082 -1.6030 -1.5770 3.9401 3.9440 4.8847 4.8868 5.5096 5.5102 6.4751 6.4760 k = 0.0143 0.5159-0.0000 ( 5903 PWs) bands (ev): -14.5631 -14.5631 -14.5406 -14.5406 -9.3691 -9.3690 -9.3420 -9.3419 -4.4983 -4.4971 -4.2942 -4.2924 -3.6226 -3.6187 -3.3394 -3.3345 -3.2661 -3.2629 -3.2224 -3.2202 -1.9637 -1.9601 -1.7005 -1.6950 -1.6213 -1.6119 -1.5957 -1.5826 3.9426 3.9445 4.8857 4.8868 5.5015 5.5018 6.4656 6.4661 k = 0.0000 0.5159-0.0000 ( 5896 PWs) bands (ev): -14.5631 -14.5631 -14.5406 -14.5406 -9.3692 -9.3692 -9.3422 -9.3422 -4.4982 -4.4982 -4.2938 -4.2938 -3.6186 -3.6186 -3.3364 -3.3364 -3.2640 -3.2640 -3.2210 -3.2210 -1.9609 -1.9609 -1.6983 -1.6983 -1.6164 -1.6164 -1.5888 -1.5888 3.9440 3.9440 4.8864 4.8864 5.4989 5.4989 6.4626 6.4626 k = 0.0000 0.5159-0.0000 ( 5896 PWs) bands (ev): -14.5631 -14.5631 -14.5406 -14.5406 -9.3692 -9.3692 -9.3422 -9.3422 -4.4982 -4.4982 -4.2938 -4.2938 -3.6186 -3.6186 -3.3364 -3.3364 -3.2640 -3.2640 -3.2210 -3.2210 -1.9609 -1.9609 -1.6983 -1.6983 -1.6164 -1.6164 -1.5888 -1.5888 3.9440 3.9440 4.8864 4.8864 5.4989 5.4989 6.4626 6.4626 k = 0.0000 0.5159 0.0142 ( 5906 PWs) bands (ev): -14.5631 -14.5631 -14.5407 -14.5407 -9.3692 -9.3692 -9.3424 -9.3423 -4.4969 -4.4965 -4.2934 -4.2921 -3.6211 -3.6169 -3.3389 -3.3380 -3.2665 -3.2626 -3.2220 -3.2215 -1.9636 -1.9572 -1.7079 -1.6920 -1.6194 -1.6113 -1.5940 -1.5813 3.9457 3.9466 4.8840 4.8867 5.5004 5.5027 6.4623 6.4626 k = 0.0000 0.5159 0.0284 ( 5908 PWs) bands (ev): -14.5630 -14.5630 -14.5408 -14.5408 -9.3692 -9.3692 -9.3426 -9.3426 -4.4928 -4.4919 -4.2911 -4.2883 -3.6246 -3.6161 -3.3453 -3.3437 -3.2701 -3.2624 -3.2244 -3.2234 -1.9653 -1.9524 -1.7194 -1.6907 -1.6192 -1.6052 -1.5966 -1.5721 3.9517 3.9535 4.8797 4.8850 5.5073 5.5118 6.4616 6.4622 k = 0.0000 0.5159 0.0426 ( 5914 PWs) bands (ev): -14.5628 -14.5628 -14.5410 -14.5410 -9.3692 -9.3691 -9.3431 -9.3430 -4.4857 -4.4843 -4.2867 -4.2825 -3.6290 -3.6162 -3.3558 -3.3536 -3.2747 -3.2634 -3.2282 -3.2263 -1.9658 -1.9469 -1.7320 -1.6944 -1.6158 -1.5985 -1.5965 -1.5617 3.9619 3.9646 4.8736 4.8812 5.5194 5.5259 6.4604 6.4613 k = 0.0000 0.5159 0.0568 ( 5912 PWs) bands (ev): -14.5625 -14.5625 -14.5413 -14.5412 -9.3691 -9.3690 -9.3436 -9.3435 -4.4757 -4.4739 -4.2803 -4.2748 -3.6343 -3.6175 -3.3703 -3.3678 -3.2803 -3.2653 -3.2330 -3.2298 -1.9654 -1.9406 -1.7450 -1.7018 -1.6108 -1.5932 -1.5912 -1.5507 3.9763 3.9799 4.8656 4.8755 5.5365 5.5448 6.4586 6.4598 k = 0.0000 0.5159 0.0711 ( 5906 PWs) bands (ev): -14.5622 -14.5622 -14.5416 -14.5416 -9.3690 -9.3689 -9.3444 -9.3443 -4.4630 -4.4607 -4.2721 -4.2652 -3.6407 -3.6199 -3.3887 -3.3860 -3.2867 -3.2682 -3.2385 -3.2338 -1.9640 -1.9339 -1.7581 -1.7113 -1.6061 -1.5868 -1.5833 -1.5396 3.9946 3.9991 4.8561 4.8678 5.5581 5.5680 6.4558 6.4573 k = 0.0000 0.5159 0.0853 ( 5912 PWs) bands (ev): -14.5618 -14.5617 -14.5420 -14.5420 -9.3689 -9.3688 -9.3452 -9.3451 -4.4476 -4.4448 -4.2621 -4.2537 -3.6483 -3.6238 -3.4108 -3.4081 -3.2936 -3.2718 -3.2444 -3.2381 -1.9618 -1.9268 -1.7710 -1.7219 -1.6015 -1.5784 -1.5749 -1.5288 4.0167 4.0221 4.8449 4.8583 5.5839 5.5951 6.4518 6.4536 k = 0.0000 0.5159 0.0995 ( 5912 PWs) bands (ev): -14.5613 -14.5613 -14.5425 -14.5424 -9.3688 -9.3686 -9.3462 -9.3461 -4.4297 -4.4263 -4.2504 -4.2407 -3.6570 -3.6292 -3.4363 -3.4337 -3.3009 -3.2758 -3.2505 -3.2424 -1.9589 -1.9195 -1.7837 -1.7329 -1.5965 -1.5693 -1.5661 -1.5185 4.0425 4.0487 4.8321 4.8468 5.6134 5.6257 6.4460 6.4482 k = 0.0000 0.5159 0.1137 ( 5914 PWs) bands (ev): -14.5607 -14.5607 -14.5430 -14.5429 -9.3686 -9.3684 -9.3473 -9.3472 -4.4093 -4.4054 -4.2373 -4.2261 -3.6671 -3.6363 -3.4648 -3.4623 -3.3081 -3.2801 -3.2567 -3.2468 -1.9555 -1.9122 -1.7959 -1.7440 -1.5910 -1.5603 -1.5570 -1.5089 4.0716 4.0787 4.8176 4.8334 5.6462 5.6593 6.4381 6.4408 k = 0.0000 0.5159 0.1279 ( 5918 PWs) bands (ev): -14.5601 -14.5601 -14.5436 -14.5435 -9.3683 -9.3681 -9.3485 -9.3483 -4.3867 -4.3822 -4.2230 -4.2103 -3.6784 -3.6452 -3.4957 -3.4935 -3.3149 -3.2843 -3.2630 -3.2513 -1.9516 -1.9050 -1.8077 -1.7548 -1.5849 -1.5518 -1.5476 -1.5002 4.1038 4.1118 4.8013 4.8180 5.6820 5.6957 6.4275 6.4307 k = 0.0000 0.5159 0.1421 ( 5918 PWs) bands (ev): -14.5595 -14.5594 -14.5442 -14.5442 -9.3680 -9.3677 -9.3498 -9.3496 -4.3621 -4.3569 -4.2077 -4.1936 -3.6909 -3.6560 -3.5286 -3.5265 -3.3209 -3.2882 -3.2693 -3.2558 -1.9473 -1.8980 -1.8190 -1.7653 -1.5783 -1.5442 -1.5382 -1.4923 4.1387 4.1476 4.7830 4.8003 5.7203 5.7344 6.4138 6.4176 k = 0.0000 0.5159 0.1563 ( 5922 PWs) bands (ev): -14.5587 -14.5587 -14.5449 -14.5449 -9.3676 -9.3673 -9.3511 -9.3509 -4.3358 -4.3298 -4.1917 -4.1762 -3.7046 -3.6687 -3.5628 -3.5609 -3.3259 -3.2917 -3.2757 -3.2604 -1.9426 -1.8911 -1.8298 -1.7754 -1.5714 -1.5374 -1.5290 -1.4856 4.1761 4.1858 4.7625 4.7802 5.7607 5.7751 6.3965 6.4009 k = 0.0000 0.5159 0.1705 ( 5930 PWs) bands (ev): -14.5580 -14.5579 -14.5457 -14.5456 -9.3671 -9.3669 -9.3525 -9.3522 -4.3081 -4.3011 -4.1756 -4.1586 -3.7191 -3.6830 -3.5974 -3.5959 -3.3296 -3.2945 -3.2820 -3.2650 -1.9378 -1.8844 -1.8400 -1.7850 -1.5644 -1.5318 -1.5199 -1.4799 4.2155 4.2260 4.7397 4.7577 5.8030 5.8175 6.3753 6.3804 k = 0.0000 0.5159 0.1847 ( 5936 PWs) bands (ev): -14.5572 -14.5571 -14.5465 -14.5464 -9.3666 -9.3663 -9.3538 -9.3536 -4.2795 -4.2714 -4.1598 -4.1416 -3.7340 -3.6987 -3.6317 -3.6307 -3.3320 -3.2966 -3.2883 -3.2695 -1.9327 -1.8779 -1.8496 -1.7941 -1.5573 -1.5273 -1.5112 -1.4755 4.2564 4.2678 4.7144 4.7325 5.8468 5.8612 6.3499 6.3558 k = 0.0000 0.5159 0.1989 ( 5932 PWs) bands (ev): -14.5563 -14.5563 -14.5473 -14.5472 -9.3660 -9.3657 -9.3552 -9.3549 -4.2504 -4.2412 -4.1453 -4.1259 -3.7487 -3.7150 -3.6646 -3.6645 -3.3331 -3.2978 -3.2945 -3.2739 -1.9273 -1.8715 -1.8587 -1.8028 -1.5505 -1.5239 -1.5031 -1.4722 4.2986 4.3107 4.6866 4.7045 5.8918 5.9060 6.3204 6.3272 k = 0.0000 0.5159 0.2132 ( 5922 PWs) bands (ev): -14.5555 -14.5554 -14.5481 -14.5481 -9.3652 -9.3649 -9.3566 -9.3563 -4.2217 -4.2110 -4.1330 -4.1127 -3.7622 -3.7311 -3.6961 -3.6949 -3.3329 -3.3006 -3.2982 -3.2782 -1.9218 -1.8673 -1.8653 -1.8110 -1.5440 -1.5218 -1.4956 -1.4702 4.3415 4.3544 4.6562 4.6739 5.9377 5.9515 6.2869 6.2946 k = 0.0000 0.5159 0.2274 ( 5922 PWs) bands (ev): -14.5546 -14.5545 -14.5490 -14.5490 -9.3644 -9.3641 -9.3579 -9.3576 -4.1942 -4.1818 -4.1242 -4.1035 -3.7735 -3.7459 -3.7246 -3.7212 -3.3315 -3.3064 -3.2979 -3.2823 -1.9160 -1.8754 -1.8590 -1.8187 -1.5381 -1.5208 -1.4888 -1.4694 4.3846 4.3983 4.6232 4.6405 5.9841 5.9974 6.2499 6.2585 k = 0.0000 0.5159 0.2416 ( 5918 PWs) bands (ev): -14.5536 -14.5536 -14.5499 -14.5499 -9.3635 -9.3632 -9.3591 -9.3588 -4.1692 -4.1549 -4.1204 -4.0998 -3.7810 -3.7576 -3.7486 -3.7422 -3.3291 -3.3120 -3.2967 -3.2861 -1.9101 -1.8831 -1.8528 -1.8261 -1.5329 -1.5211 -1.4830 -1.4698 4.4274 4.4419 4.5878 4.6047 6.0307 6.0435 6.2098 6.2193 k = 0.0000 0.5159 0.2558 ( 5918 PWs) bands (ev): -14.5527 -14.5526 -14.5509 -14.5508 -9.3626 -9.3622 -9.3603 -9.3600 -4.1480 -4.1317 -4.1229 -4.1031 -3.7830 -3.7668 -3.7643 -3.7567 -3.3259 -3.3172 -3.2949 -3.2895 -1.9038 -1.8904 -1.8464 -1.8331 -1.5284 -1.5225 -1.4781 -1.4714 4.4696 4.4847 4.5502 4.5665 6.0771 6.0892 6.1672 6.1776 k = 0.0000 0.5159 0.2700 ( 5908 PWs) bands (ev): -14.5518 -14.5518 -14.5517 -14.5517 -9.3615 -9.3615 -9.3612 -9.3612 -4.1322 -4.1322 -4.1139 -4.1139 -3.7784 -3.7784 -3.7642 -3.7642 -3.3218 -3.3218 -3.2925 -3.2925 -1.8972 -1.8972 -1.8399 -1.8399 -1.5249 -1.5249 -1.4742 -1.4742 4.5107 4.5107 4.5264 4.5264 6.1228 6.1228 6.1341 6.1341 k = 0.0000 0.5159 0.2700 ( 5908 PWs) bands (ev): -14.5518 -14.5518 -14.5517 -14.5517 -9.3615 -9.3615 -9.3612 -9.3612 -4.1322 -4.1322 -4.1139 -4.1139 -3.7784 -3.7784 -3.7642 -3.7642 -3.3218 -3.3218 -3.2925 -3.2925 -1.8972 -1.8972 -1.8399 -1.8399 -1.5249 -1.5249 -1.4742 -1.4742 4.5107 4.5107 4.5264 4.5264 6.1228 6.1228 6.1341 6.1341 k = 0.0143 0.5159 0.2700 ( 5912 PWs) bands (ev): -14.5517 -14.5517 -14.5517 -14.5517 -9.3612 -9.3612 -9.3609 -9.3609 -4.1320 -4.1320 -4.1137 -4.1137 -3.7783 -3.7783 -3.7640 -3.7640 -3.3235 -3.3235 -3.2942 -3.2942 -1.8970 -1.8970 -1.8397 -1.8397 -1.5255 -1.5255 -1.4748 -1.4748 4.5103 4.5104 4.5261 4.5261 6.1246 6.1246 6.1359 6.1359 k = 0.0287 0.5159 0.2700 ( 5916 PWs) bands (ev): -14.5516 -14.5516 -14.5515 -14.5515 -9.3605 -9.3605 -9.3602 -9.3602 -4.1314 -4.1314 -4.1130 -4.1130 -3.7780 -3.7779 -3.7634 -3.7634 -3.3286 -3.3286 -3.2992 -3.2992 -1.8964 -1.8964 -1.8390 -1.8390 -1.5273 -1.5273 -1.4765 -1.4765 4.5094 4.5094 4.5252 4.5252 6.1298 6.1298 6.1413 6.1413 k = 0.0430 0.5159 0.2700 ( 5920 PWs) bands (ev): -14.5513 -14.5513 -14.5512 -14.5512 -9.3592 -9.3592 -9.3589 -9.3589 -4.1304 -4.1304 -4.1117 -4.1117 -3.7773 -3.7773 -3.7625 -3.7625 -3.3369 -3.3369 -3.3076 -3.3076 -1.8953 -1.8953 -1.8380 -1.8380 -1.5303 -1.5303 -1.4793 -1.4793 4.5079 4.5079 4.5237 4.5237 6.1383 6.1383 6.1502 6.1502 k = 0.0573 0.5159 0.2700 ( 5918 PWs) bands (ev): -14.5509 -14.5509 -14.5508 -14.5508 -9.3575 -9.3575 -9.3571 -9.3571 -4.1291 -4.1291 -4.1101 -4.1101 -3.7765 -3.7764 -3.7613 -3.7613 -3.3484 -3.3484 -3.3191 -3.3191 -1.8939 -1.8939 -1.8366 -1.8366 -1.5344 -1.5343 -1.4833 -1.4833 4.5058 4.5058 4.5217 4.5217 6.1497 6.1497 6.1620 6.1620 k = 0.0717 0.5159 0.2700 ( 5916 PWs) bands (ev): -14.5504 -14.5504 -14.5503 -14.5503 -9.3553 -9.3553 -9.3549 -9.3549 -4.1274 -4.1274 -4.1080 -4.1080 -3.7753 -3.7753 -3.7597 -3.7596 -3.3628 -3.3628 -3.3336 -3.3336 -1.8923 -1.8923 -1.8350 -1.8350 -1.5396 -1.5396 -1.4884 -1.4884 4.5032 4.5032 4.5191 4.5191 6.1636 6.1636 6.1763 6.1763 k = 0.0860 0.5159 0.2700 ( 5924 PWs) bands (ev): -14.5498 -14.5498 -14.5498 -14.5498 -9.3526 -9.3526 -9.3522 -9.3522 -4.1255 -4.1255 -4.1055 -4.1055 -3.7740 -3.7740 -3.7577 -3.7577 -3.3800 -3.3800 -3.3508 -3.3508 -1.8905 -1.8904 -1.8332 -1.8332 -1.5459 -1.5459 -1.4946 -1.4946 4.5001 4.5001 4.5160 4.5161 6.1794 6.1794 6.1925 6.1925 k = 0.1003 0.5159 0.2700 ( 5928 PWs) bands (ev): -14.5492 -14.5492 -14.5491 -14.5491 -9.3495 -9.3495 -9.3491 -9.3491 -4.1232 -4.1232 -4.1027 -4.1027 -3.7724 -3.7723 -3.7554 -3.7554 -3.3996 -3.3996 -3.3704 -3.3704 -1.8885 -1.8885 -1.8313 -1.8313 -1.5534 -1.5534 -1.5018 -1.5018 4.4965 4.4966 4.5125 4.5125 6.1967 6.1967 6.2100 6.2101 k = 0.1146 0.5159 0.2700 ( 5930 PWs) bands (ev): -14.5484 -14.5484 -14.5483 -14.5483 -9.3459 -9.3459 -9.3455 -9.3455 -4.1208 -4.1208 -4.0996 -4.0996 -3.7705 -3.7705 -3.7528 -3.7527 -3.4213 -3.4213 -3.3922 -3.3922 -1.8866 -1.8866 -1.8294 -1.8294 -1.5619 -1.5618 -1.5101 -1.5101 4.4925 4.4926 4.5085 4.5085 6.2147 6.2147 6.2283 6.2283 k = 0.1290 0.5159 0.2700 ( 5932 PWs) bands (ev): -14.5476 -14.5476 -14.5475 -14.5475 -9.3420 -9.3420 -9.3415 -9.3415 -4.1181 -4.1181 -4.0963 -4.0963 -3.7684 -3.7684 -3.7498 -3.7498 -3.4449 -3.4449 -3.4159 -3.4159 -1.8848 -1.8848 -1.8276 -1.8276 -1.5713 -1.5713 -1.5194 -1.5194 4.4881 4.4881 4.5040 4.5040 6.2331 6.2331 6.2467 6.2467 k = 0.1433 0.5159 0.2700 ( 5932 PWs) bands (ev): -14.5467 -14.5466 -14.5466 -14.5466 -9.3377 -9.3376 -9.3372 -9.3372 -4.1154 -4.1153 -4.0929 -4.0928 -3.7662 -3.7661 -3.7466 -3.7465 -3.4699 -3.4699 -3.4410 -3.4410 -1.8831 -1.8831 -1.8260 -1.8260 -1.5818 -1.5818 -1.5297 -1.5297 4.4832 4.4832 4.4990 4.4990 6.2512 6.2512 6.2647 6.2648 k = 0.1576 0.5159 0.2700 ( 5928 PWs) bands (ev): -14.5457 -14.5457 -14.5456 -14.5456 -9.3330 -9.3330 -9.3325 -9.3325 -4.1125 -4.1125 -4.0893 -4.0893 -3.7638 -3.7637 -3.7431 -3.7431 -3.4959 -3.4959 -3.4672 -3.4672 -1.8816 -1.8816 -1.8246 -1.8246 -1.5931 -1.5931 -1.5409 -1.5409 4.4777 4.4778 4.4934 4.4935 6.2687 6.2688 6.2820 6.2821 k = 0.1720 0.5159 0.2700 ( 5922 PWs) bands (ev): -14.5447 -14.5446 -14.5446 -14.5446 -9.3280 -9.3280 -9.3275 -9.3275 -4.1097 -4.1097 -4.0858 -4.0858 -3.7613 -3.7613 -3.7394 -3.7394 -3.5226 -3.5226 -3.4941 -3.4941 -1.8804 -1.8804 -1.8235 -1.8235 -1.6052 -1.6052 -1.5529 -1.5529 4.4716 4.4717 4.4872 4.4872 6.2854 6.2854 6.2983 6.2984 k = 0.1863 0.5159 0.2700 ( 5924 PWs) bands (ev): -14.5436 -14.5436 -14.5435 -14.5435 -9.3227 -9.3227 -9.3222 -9.3222 -4.1070 -4.1070 -4.0825 -4.0825 -3.7589 -3.7589 -3.7356 -3.7356 -3.5494 -3.5494 -3.5213 -3.5213 -1.8795 -1.8795 -1.8229 -1.8228 -1.6181 -1.6181 -1.5658 -1.5658 4.4649 4.4650 4.4802 4.4803 6.3010 6.3010 6.3135 6.3135 k = 0.2006 0.5159 0.2700 ( 5916 PWs) bands (ev): -14.5425 -14.5425 -14.5424 -14.5424 -9.3173 -9.3172 -9.3168 -9.3167 -4.1045 -4.1045 -4.0794 -4.0794 -3.7569 -3.7568 -3.7319 -3.7318 -3.5757 -3.5757 -3.5483 -3.5483 -1.8789 -1.8789 -1.8226 -1.8226 -1.6317 -1.6316 -1.5793 -1.5793 4.4574 4.4575 4.4725 4.4726 6.3155 6.3155 6.3274 6.3274 k = 0.2150 0.5159 0.2700 ( 5916 PWs) bands (ev): -14.5414 -14.5414 -14.5413 -14.5413 -9.3116 -9.3116 -9.3111 -9.3111 -4.1023 -4.1023 -4.0767 -4.0767 -3.7555 -3.7555 -3.7285 -3.7284 -3.6009 -3.6009 -3.5744 -3.5744 -1.8787 -1.8787 -1.8228 -1.8228 -1.6457 -1.6457 -1.5935 -1.5935 4.4492 4.4492 4.4639 4.4640 6.3288 6.3288 6.3402 6.3402 k = 0.2293 0.5159 0.2700 ( 5914 PWs) bands (ev): -14.5402 -14.5402 -14.5402 -14.5402 -9.3057 -9.3057 -9.3052 -9.3052 -4.1004 -4.1004 -4.0746 -4.0746 -3.7554 -3.7554 -3.7260 -3.7260 -3.6239 -3.6239 -3.5987 -3.5987 -1.8789 -1.8788 -1.8235 -1.8235 -1.6601 -1.6601 -1.6083 -1.6083 4.4400 4.4401 4.4545 4.4545 6.3410 6.3411 6.3518 6.3518 k = 0.2436 0.5159 0.2700 ( 5914 PWs) bands (ev): -14.5391 -14.5391 -14.5390 -14.5390 -9.2998 -9.2998 -9.2993 -9.2993 -4.0991 -4.0991 -4.0731 -4.0731 -3.7575 -3.7575 -3.7256 -3.7255 -3.6433 -3.6433 -3.6201 -3.6201 -1.8794 -1.8794 -1.8250 -1.8249 -1.6747 -1.6747 -1.6235 -1.6235 4.4300 4.4301 4.4441 4.4441 6.3523 6.3523 6.3626 6.3626 k = 0.2580 0.5159 0.2700 ( 5912 PWs) bands (ev): -14.5380 -14.5380 -14.5379 -14.5379 -9.2938 -9.2938 -9.2933 -9.2933 -4.0983 -4.0983 -4.0726 -4.0726 -3.7627 -3.7627 -3.7288 -3.7288 -3.6573 -3.6573 -3.6370 -3.6369 -1.8804 -1.8804 -1.8272 -1.8272 -1.6892 -1.6892 -1.6389 -1.6389 4.4190 4.4191 4.4327 4.4328 6.3626 6.3626 6.3725 6.3725 k = 0.2723 0.5159 0.2700 ( 5918 PWs) bands (ev): -14.5369 -14.5369 -14.5368 -14.5368 -9.2878 -9.2878 -9.2873 -9.2873 -4.0983 -4.0983 -4.0731 -4.0731 -3.7716 -3.7715 -3.7373 -3.7373 -3.6647 -3.6647 -3.6479 -3.6479 -1.8819 -1.8819 -1.8304 -1.8304 -1.7032 -1.7032 -1.6545 -1.6545 4.4072 4.4073 4.4204 4.4205 6.3723 6.3723 6.3818 6.3818 k = 0.2866 0.5159 0.2700 ( 5924 PWs) bands (ev): -14.5358 -14.5358 -14.5358 -14.5358 -9.2818 -9.2818 -9.2813 -9.2813 -4.0991 -4.0991 -4.0749 -4.0749 -3.7832 -3.7832 -3.7504 -3.7504 -3.6664 -3.6664 -3.6527 -3.6527 -1.8839 -1.8838 -1.8349 -1.8349 -1.7165 -1.7165 -1.6700 -1.6700 4.3945 4.3946 4.4073 4.4074 6.3814 6.3814 6.3905 6.3905 k = 0.3010 0.5159 0.2700 ( 5928 PWs) bands (ev): -14.5348 -14.5348 -14.5348 -14.5348 -9.2759 -9.2759 -9.2754 -9.2754 -4.1007 -4.1007 -4.0781 -4.0781 -3.7962 -3.7962 -3.7658 -3.7658 -3.6645 -3.6645 -3.6527 -3.6526 -1.8865 -1.8865 -1.8410 -1.8410 -1.7284 -1.7284 -1.6852 -1.6851 4.3811 4.3812 4.3934 4.3934 6.3901 6.3901 6.3989 6.3989 k = 0.3153 0.5159 0.2700 ( 5928 PWs) bands (ev): -14.5339 -14.5339 -14.5338 -14.5338 -9.2701 -9.2701 -9.2697 -9.2697 -4.1034 -4.1034 -4.0829 -4.0829 -3.8089 -3.8089 -3.7816 -3.7815 -3.6604 -3.6604 -3.6494 -3.6493 -1.8899 -1.8898 -1.8491 -1.8491 -1.7386 -1.7386 -1.6998 -1.6997 4.3670 4.3671 4.3788 4.3789 6.3985 6.3985 6.4071 6.4071 k = 0.3296 0.5159 0.2700 ( 5920 PWs) bands (ev): -14.5330 -14.5330 -14.5330 -14.5330 -9.2645 -9.2645 -9.2641 -9.2641 -4.1070 -4.1070 -4.0891 -4.0891 -3.8204 -3.8203 -3.7964 -3.7964 -3.6549 -3.6548 -3.6440 -3.6440 -1.8941 -1.8941 -1.8592 -1.8592 -1.7468 -1.7468 -1.7135 -1.7135 4.3524 4.3525 4.3637 4.3637 6.4068 6.4068 6.4151 6.4151 k = 0.3439 0.5159 0.2700 ( 5932 PWs) bands (ev): -14.5322 -14.5322 -14.5322 -14.5322 -9.2591 -9.2591 -9.2588 -9.2587 -4.1116 -4.1116 -4.0968 -4.0968 -3.8299 -3.8299 -3.8096 -3.8096 -3.6484 -3.6483 -3.6375 -3.6375 -1.8995 -1.8995 -1.8715 -1.8715 -1.7528 -1.7528 -1.7261 -1.7260 4.3374 4.3375 4.3482 4.3483 6.4151 6.4151 6.4231 6.4231 k = 0.3583 0.5159 0.2700 ( 5934 PWs) bands (ev): -14.5315 -14.5315 -14.5315 -14.5315 -9.2540 -9.2540 -9.2537 -9.2537 -4.1170 -4.1170 -4.1057 -4.1057 -3.8374 -3.8374 -3.8208 -3.8208 -3.6411 -3.6410 -3.6303 -3.6302 -1.9061 -1.9061 -1.8855 -1.8854 -1.7568 -1.7568 -1.7371 -1.7371 4.3222 4.3223 4.3325 4.3326 6.4235 6.4235 6.4311 6.4311 k = 0.3726 0.5159 0.2700 ( 5926 PWs) bands (ev): -14.5309 -14.5309 -14.5309 -14.5309 -9.2492 -9.2492 -9.2489 -9.2489 -4.1230 -4.1230 -4.1154 -4.1154 -3.8429 -3.8428 -3.8298 -3.8297 -3.6333 -3.6333 -3.6226 -3.6225 -1.9141 -1.9141 -1.9008 -1.9008 -1.7591 -1.7590 -1.7465 -1.7465 4.3070 4.3070 4.3168 4.3168 6.4321 6.4322 6.4394 6.4394 k = 0.3869 0.5159 0.2700 ( 5920 PWs) bands (ev): -14.5304 -14.5304 -14.5304 -14.5304 -9.2447 -9.2447 -9.2445 -9.2445 -4.1295 -4.1295 -4.1256 -4.1256 -3.8466 -3.8466 -3.8362 -3.8362 -3.6252 -3.6252 -3.6146 -3.6146 -1.9234 -1.9234 -1.9171 -1.9171 -1.7599 -1.7599 -1.7539 -1.7539 4.2919 4.2919 4.3012 4.3013 6.4411 6.4411 6.4479 6.4479 k = 0.4013 0.5159 0.2700 ( 5918 PWs) bands (ev): -14.5300 -14.5300 -14.5300 -14.5300 -9.2407 -9.2407 -9.2405 -9.2404 -4.1366 -4.1365 -4.1355 -4.1354 -3.8491 -3.8491 -3.8400 -3.8400 -3.6169 -3.6169 -3.6066 -3.6066 -1.9343 -1.9343 -1.9338 -1.9338 -1.7597 -1.7597 -1.7593 -1.7592 4.2770 4.2771 4.2860 4.2861 6.4504 6.4504 6.4568 6.4569 k = 0.4013 0.5159 0.2700 ( 5918 PWs) bands (ev): -14.5300 -14.5300 -14.5300 -14.5300 -9.2407 -9.2407 -9.2405 -9.2404 -4.1366 -4.1365 -4.1355 -4.1354 -3.8491 -3.8491 -3.8400 -3.8400 -3.6169 -3.6169 -3.6066 -3.6066 -1.9343 -1.9343 -1.9338 -1.9338 -1.7597 -1.7597 -1.7593 -1.7592 4.2770 4.2771 4.2860 4.2861 6.4504 6.4504 6.4568 6.4569 k = 0.3925 0.5046 0.2700 ( 5920 PWs) bands (ev): -14.5306 -14.5306 -14.5306 -14.5305 -9.2471 -9.2470 -9.2468 -9.2468 -4.1225 -4.1224 -4.1213 -4.1213 -3.8455 -3.8455 -3.8360 -3.8360 -3.6306 -3.6306 -3.6199 -3.6198 -1.9112 -1.9112 -1.9106 -1.9106 -1.7566 -1.7565 -1.7560 -1.7560 4.3007 4.3007 4.3102 4.3102 6.4362 6.4362 6.4432 6.4432 k = 0.3838 0.4934 0.2700 ( 5922 PWs) bands (ev): -14.5312 -14.5312 -14.5312 -14.5312 -9.2537 -9.2537 -9.2534 -9.2534 -4.1074 -4.1073 -4.1061 -4.1061 -3.8413 -3.8413 -3.8316 -3.8315 -3.6446 -3.6445 -3.6336 -3.6336 -1.8878 -1.8878 -1.8871 -1.8870 -1.7529 -1.7528 -1.7522 -1.7521 4.3240 4.3241 4.3340 4.3341 6.4248 6.4248 6.4324 6.4324 k = 0.3751 0.4822 0.2700 ( 5922 PWs) bands (ev): -14.5319 -14.5319 -14.5319 -14.5319 -9.2606 -9.2606 -9.2603 -9.2603 -4.0912 -4.0912 -4.0899 -4.0899 -3.8367 -3.8367 -3.8268 -3.8268 -3.6586 -3.6585 -3.6476 -3.6475 -1.8646 -1.8646 -1.8637 -1.8637 -1.7484 -1.7484 -1.7476 -1.7475 4.3466 4.3467 4.3570 4.3571 6.4169 6.4169 6.4249 6.4250 k = 0.3664 0.4710 0.2700 ( 5932 PWs) bands (ev): -14.5327 -14.5327 -14.5327 -14.5327 -9.2677 -9.2677 -9.2673 -9.2673 -4.0742 -4.0742 -4.0729 -4.0729 -3.8317 -3.8317 -3.8220 -3.8220 -3.6722 -3.6722 -3.6614 -3.6614 -1.8422 -1.8422 -1.8411 -1.8411 -1.7429 -1.7428 -1.7419 -1.7418 4.3680 4.3681 4.3787 4.3788 6.4130 6.4130 6.4215 6.4215 k = 0.3577 0.4598 0.2700 ( 5932 PWs) bands (ev): -14.5335 -14.5335 -14.5335 -14.5335 -9.2749 -9.2749 -9.2745 -9.2745 -4.0563 -4.0563 -4.0550 -4.0549 -3.8266 -3.8266 -3.8174 -3.8174 -3.6850 -3.6849 -3.6748 -3.6747 -1.8215 -1.8215 -1.8202 -1.8202 -1.7357 -1.7357 -1.7345 -1.7345 4.3879 4.3879 4.3987 4.3988 6.4137 6.4137 6.4224 6.4225 k = 0.3489 0.4486 0.2700 ( 5930 PWs) bands (ev): -14.5345 -14.5345 -14.5345 -14.5345 -9.2822 -9.2822 -9.2818 -9.2818 -4.0376 -4.0376 -4.0363 -4.0363 -3.8219 -3.8218 -3.8136 -3.8135 -3.6960 -3.6960 -3.6870 -3.6869 -1.8034 -1.8034 -1.8020 -1.8020 -1.7262 -1.7262 -1.7248 -1.7248 4.4058 4.4058 4.4166 4.4167 6.4193 6.4193 6.4282 6.4282 k = 0.3402 0.4374 0.2700 ( 5930 PWs) bands (ev): -14.5356 -14.5356 -14.5355 -14.5355 -9.2896 -9.2896 -9.2892 -9.2892 -4.0182 -4.0182 -4.0171 -4.0171 -3.8180 -3.8180 -3.8114 -3.8113 -3.7043 -3.7043 -3.6972 -3.6971 -1.7887 -1.7887 -1.7872 -1.7872 -1.7138 -1.7138 -1.7124 -1.7124 4.4214 4.4215 4.4322 4.4322 6.4299 6.4299 6.4389 6.4389 k = 0.3315 0.4261 0.2700 ( 5912 PWs) bands (ev): -14.5367 -14.5367 -14.5367 -14.5367 -9.2970 -9.2970 -9.2965 -9.2965 -3.9983 -3.9983 -3.9975 -3.9975 -3.8159 -3.8159 -3.8116 -3.8116 -3.7088 -3.7088 -3.7044 -3.7044 -1.7775 -1.7775 -1.7760 -1.7760 -1.6987 -1.6987 -1.6974 -1.6974 4.4347 4.4348 4.4452 4.4452 6.4457 6.4457 6.4547 6.4547 k = 0.3228 0.4149 0.2700 ( 5920 PWs) bands (ev): -14.5380 -14.5379 -14.5379 -14.5379 -9.3043 -9.3043 -9.3038 -9.3038 -3.9781 -3.9781 -3.9779 -3.9779 -3.8163 -3.8163 -3.8145 -3.8145 -3.7088 -3.7087 -3.7077 -3.7076 -1.7691 -1.7690 -1.7677 -1.7677 -1.6819 -1.6819 -1.6808 -1.6807 4.4454 4.4455 4.4555 4.4556 6.4665 6.4666 6.4753 6.4753 k = 0.3140 0.4037 0.2700 ( 5916 PWs) bands (ev): -14.5393 -14.5393 -14.5393 -14.5393 -9.3115 -9.3115 -9.3111 -9.3111 -3.9589 -3.9588 -3.9580 -3.9580 -3.8193 -3.8193 -3.8192 -3.8192 -3.7064 -3.7063 -3.7044 -3.7043 -1.7626 -1.7626 -1.7614 -1.7614 -1.6646 -1.6646 -1.6636 -1.6636 4.4537 4.4538 4.4633 4.4633 6.4921 6.4921 6.5006 6.5006 k = 0.3053 0.3925 0.2700 ( 5916 PWs) bands (ev): -14.5408 -14.5407 -14.5407 -14.5407 -9.3186 -9.3186 -9.3182 -9.3181 -3.9415 -3.9414 -3.9387 -3.9387 -3.8242 -3.8241 -3.8235 -3.8235 -3.7009 -3.7008 -3.6964 -3.6963 -1.7574 -1.7574 -1.7564 -1.7563 -1.6477 -1.6477 -1.6469 -1.6469 4.4595 4.4596 4.4684 4.4685 6.5218 6.5218 6.5299 6.5299 k = 0.2966 0.3813 0.2700 ( 5908 PWs) bands (ev): -14.5423 -14.5423 -14.5423 -14.5423 -9.3256 -9.3256 -9.3251 -9.3251 -3.9276 -3.9275 -3.9217 -3.9217 -3.8271 -3.8271 -3.8262 -3.8262 -3.6919 -3.6918 -3.6856 -3.6855 -1.7531 -1.7531 -1.7521 -1.7521 -1.6319 -1.6319 -1.6312 -1.6312 4.4630 4.4631 4.4712 4.4713 6.5550 6.5550 6.5626 6.5626 k = 0.2879 0.3701 0.2700 ( 5912 PWs) bands (ev): -14.5440 -14.5440 -14.5439 -14.5439 -9.3323 -9.3323 -9.3318 -9.3318 -3.9197 -3.9197 -3.9096 -3.9096 -3.8264 -3.8264 -3.8224 -3.8224 -3.6802 -3.6801 -3.6728 -3.6727 -1.7494 -1.7494 -1.7485 -1.7485 -1.6177 -1.6176 -1.6171 -1.6171 4.4644 4.4645 4.4718 4.4719 6.5908 6.5908 6.5979 6.5979 k = 0.2791 0.3589 0.2700 ( 5910 PWs) bands (ev): -14.5457 -14.5457 -14.5457 -14.5457 -9.3389 -9.3389 -9.3383 -9.3383 -3.9188 -3.9188 -3.9050 -3.9050 -3.8183 -3.8183 -3.8112 -3.8111 -3.6665 -3.6665 -3.6584 -3.6583 -1.7461 -1.7461 -1.7453 -1.7452 -1.6053 -1.6053 -1.6048 -1.6048 4.4640 4.4641 4.4705 4.4706 6.6282 6.6282 6.6347 6.6348 k = 0.2704 0.3476 0.2700 ( 5910 PWs) bands (ev): -14.5476 -14.5476 -14.5475 -14.5475 -9.3451 -9.3451 -9.3446 -9.3446 -3.9232 -3.9232 -3.9074 -3.9074 -3.8029 -3.8028 -3.7939 -3.7939 -3.6513 -3.6513 -3.6427 -3.6427 -1.7432 -1.7432 -1.7424 -1.7423 -1.5951 -1.5951 -1.5947 -1.5947 4.4619 4.4620 4.4675 4.4676 6.6659 6.6659 6.6719 6.6719 k = 0.2617 0.3364 0.2700 ( 5922 PWs) bands (ev): -14.5495 -14.5495 -14.5495 -14.5495 -9.3511 -9.3511 -9.3506 -9.3506 -3.9305 -3.9305 -3.9137 -3.9137 -3.7828 -3.7828 -3.7730 -3.7729 -3.6349 -3.6348 -3.6260 -3.6260 -1.7406 -1.7405 -1.7398 -1.7397 -1.5872 -1.5871 -1.5869 -1.5868 4.4584 4.4585 4.4631 4.4632 6.7026 6.7026 6.7081 6.7081 k = 0.2530 0.3252 0.2700 ( 5914 PWs) bands (ev): -14.5516 -14.5516 -14.5515 -14.5515 -9.3568 -9.3568 -9.3563 -9.3562 -3.9390 -3.9390 -3.9217 -3.9217 -3.7602 -3.7602 -3.7498 -3.7498 -3.6174 -3.6174 -3.6085 -3.6085 -1.7382 -1.7382 -1.7374 -1.7374 -1.5817 -1.5816 -1.5814 -1.5814 4.4537 4.4538 4.4575 4.4576 6.7368 6.7368 6.7418 6.7418 k = 0.2443 0.3140 0.2700 ( 5918 PWs) bands (ev): -14.5537 -14.5537 -14.5536 -14.5536 -9.3622 -9.3622 -9.3616 -9.3616 -3.9477 -3.9477 -3.9301 -3.9301 -3.7362 -3.7362 -3.7253 -3.7253 -3.5992 -3.5991 -3.5903 -3.5903 -1.7361 -1.7361 -1.7353 -1.7353 -1.5786 -1.5786 -1.5784 -1.5784 4.4480 4.4481 4.4508 4.4509 6.7668 6.7669 6.7715 6.7715 k = 0.2355 0.3028 0.2700 ( 5924 PWs) bands (ev): -14.5559 -14.5559 -14.5558 -14.5558 -9.3673 -9.3673 -9.3667 -9.3667 -3.9561 -3.9561 -3.9383 -3.9383 -3.7115 -3.7115 -3.7001 -3.7000 -3.5803 -3.5802 -3.5717 -3.5716 -1.7343 -1.7342 -1.7335 -1.7335 -1.5781 -1.5781 -1.5779 -1.5779 4.4414 4.4415 4.4434 4.4435 6.7914 6.7914 6.7958 6.7958 k = 0.2268 0.2916 0.2700 ( 5920 PWs) bands (ev): -14.5581 -14.5581 -14.5581 -14.5580 -9.3720 -9.3720 -9.3714 -9.3714 -3.9638 -3.9637 -3.9459 -3.9458 -3.6864 -3.6863 -3.6743 -3.6743 -3.5609 -3.5608 -3.5526 -3.5525 -1.7327 -1.7327 -1.7320 -1.7319 -1.5801 -1.5800 -1.5798 -1.5798 4.4342 4.4343 4.4353 4.4354 6.8091 6.8091 6.8134 6.8135 k = 0.2181 0.2804 0.2700 ( 5920 PWs) bands (ev): -14.5605 -14.5604 -14.5604 -14.5604 -9.3764 -9.3764 -9.3758 -9.3758 -3.9706 -3.9705 -3.9526 -3.9525 -3.6611 -3.6611 -3.6483 -3.6483 -3.5411 -3.5411 -3.5332 -3.5332 -1.7315 -1.7314 -1.7307 -1.7307 -1.5844 -1.5844 -1.5841 -1.5841 4.4263 4.4264 4.4266 4.4267 6.8194 6.8195 6.8237 6.8238 k = 0.2094 0.2691 0.2700 ( 5932 PWs) bands (ev): -14.5628 -14.5628 -14.5627 -14.5627 -9.3805 -9.3805 -9.3799 -9.3799 -3.9763 -3.9763 -3.9582 -3.9582 -3.6358 -3.6358 -3.6223 -3.6223 -3.5211 -3.5210 -3.5137 -3.5137 -1.7306 -1.7305 -1.7298 -1.7298 -1.5910 -1.5910 -1.5906 -1.5906 4.4174 4.4175 4.4178 4.4179 6.8223 6.8223 6.8266 6.8267 k = 0.2006 0.2579 0.2700 ( 5932 PWs) bands (ev): -14.5653 -14.5652 -14.5651 -14.5651 -9.3842 -9.3842 -9.3836 -9.3836 -3.9809 -3.9809 -3.9628 -3.9627 -3.6108 -3.6107 -3.5964 -3.5964 -3.5009 -3.5009 -3.4942 -3.4942 -1.7301 -1.7301 -1.7293 -1.7293 -1.5996 -1.5996 -1.5992 -1.5992 4.4078 4.4079 4.4089 4.4090 6.8182 6.8183 6.8227 6.8227 k = 0.1919 0.2467 0.2700 ( 5930 PWs) bands (ev): -14.5677 -14.5677 -14.5676 -14.5676 -9.3876 -9.3876 -9.3870 -9.3870 -3.9843 -3.9843 -3.9661 -3.9661 -3.5860 -3.5860 -3.5707 -3.5706 -3.4807 -3.4807 -3.4748 -3.4748 -1.7302 -1.7302 -1.7294 -1.7294 -1.6101 -1.6101 -1.6095 -1.6095 4.3978 4.3979 4.3995 4.3996 6.8085 6.8085 6.8129 6.8130 k = 0.1832 0.2355 0.2700 ( 5926 PWs) bands (ev): -14.5701 -14.5701 -14.5700 -14.5700 -9.3907 -9.3907 -9.3901 -9.3901 -3.9865 -3.9864 -3.9682 -3.9682 -3.5618 -3.5618 -3.5453 -3.5453 -3.4606 -3.4606 -3.4556 -3.4556 -1.7310 -1.7310 -1.7302 -1.7301 -1.6220 -1.6220 -1.6213 -1.6213 4.3874 4.3875 4.3897 4.3897 6.7942 6.7942 6.7987 6.7987 k = 0.1745 0.2243 0.2700 ( 5914 PWs) bands (ev): -14.5726 -14.5726 -14.5725 -14.5725 -9.3935 -9.3935 -9.3929 -9.3929 -3.9873 -3.9873 -3.9691 -3.9690 -3.5382 -3.5381 -3.5205 -3.5205 -3.4407 -3.4406 -3.4367 -3.4367 -1.7328 -1.7328 -1.7319 -1.7319 -1.6348 -1.6348 -1.6340 -1.6340 4.3768 4.3769 4.3794 4.3795 6.7766 6.7767 6.7811 6.7811 k = 0.1657 0.2131 0.2700 ( 5914 PWs) bands (ev): -14.5750 -14.5750 -14.5749 -14.5749 -9.3960 -9.3960 -9.3954 -9.3954 -3.9868 -3.9868 -3.9687 -3.9686 -3.5153 -3.5153 -3.4964 -3.4964 -3.4210 -3.4210 -3.4182 -3.4181 -1.7360 -1.7360 -1.7352 -1.7351 -1.6480 -1.6480 -1.6470 -1.6470 4.3658 4.3659 4.3688 4.3689 6.7569 6.7569 6.7613 6.7613 k = 0.1570 0.2019 0.2700 ( 5914 PWs) bands (ev): -14.5775 -14.5775 -14.5774 -14.5773 -9.3982 -9.3982 -9.3976 -9.3976 -3.9851 -3.9851 -3.9670 -3.9670 -3.4934 -3.4934 -3.4732 -3.4732 -3.4016 -3.4016 -3.4001 -3.4001 -1.7412 -1.7412 -1.7404 -1.7404 -1.6605 -1.6605 -1.6594 -1.6594 4.3546 4.3547 4.3579 4.3580 6.7358 6.7358 6.7401 6.7401 k = 0.1483 0.1906 0.2700 ( 5906 PWs) bands (ev): -14.5799 -14.5799 -14.5798 -14.5797 -9.4001 -9.4001 -9.3996 -9.3996 -3.9821 -3.9821 -3.9641 -3.9641 -3.4726 -3.4726 -3.4510 -3.4510 -3.3827 -3.3827 -3.3825 -3.3825 -1.7492 -1.7491 -1.7485 -1.7485 -1.6714 -1.6713 -1.6703 -1.6703 4.3431 4.3432 4.3467 4.3468 6.7139 6.7140 6.7181 6.7182 k = 0.1396 0.1794 0.2700 ( 5898 PWs) bands (ev): -14.5822 -14.5822 -14.5821 -14.5821 -9.4018 -9.4018 -9.4013 -9.4013 -3.9780 -3.9779 -3.9601 -3.9601 -3.4530 -3.4530 -3.4301 -3.4300 -3.3654 -3.3654 -3.3642 -3.3642 -1.7602 -1.7602 -1.7598 -1.7598 -1.6799 -1.6799 -1.6789 -1.6789 4.3316 4.3317 4.3354 4.3355 6.6919 6.6919 6.6960 6.6960 k = 0.1308 0.1682 0.2700 ( 5900 PWs) bands (ev): -14.5845 -14.5845 -14.5844 -14.5844 -9.4033 -9.4033 -9.4028 -9.4028 -3.9727 -3.9726 -3.9551 -3.9550 -3.4348 -3.4348 -3.4106 -3.4106 -3.3488 -3.3488 -3.3462 -3.3462 -1.7742 -1.7742 -1.7741 -1.7741 -1.6861 -1.6861 -1.6853 -1.6852 4.3200 4.3201 4.3239 4.3239 6.6699 6.6700 6.6739 6.6739 k = 0.1221 0.1570 0.2700 ( 5916 PWs) bands (ev): -14.5867 -14.5867 -14.5866 -14.5866 -9.4046 -9.4045 -9.4041 -9.4040 -3.9664 -3.9663 -3.9490 -3.9490 -3.4181 -3.4180 -3.3929 -3.3929 -3.3327 -3.3326 -3.3289 -3.3289 -1.7907 -1.7907 -1.7904 -1.7904 -1.6904 -1.6903 -1.6897 -1.6897 4.3084 4.3085 4.3123 4.3124 6.6484 6.6485 6.6522 6.6522 k = 0.1134 0.1458 0.2700 ( 5916 PWs) bands (ev): -14.5888 -14.5888 -14.5887 -14.5887 -9.4056 -9.4056 -9.4051 -9.4051 -3.9591 -3.9591 -3.9421 -3.9421 -3.4029 -3.4029 -3.3772 -3.3771 -3.3169 -3.3168 -3.3122 -3.3122 -1.8086 -1.8085 -1.8080 -1.8079 -1.6933 -1.6932 -1.6928 -1.6927 4.2970 4.2971 4.3008 4.3009 6.6275 6.6275 6.6311 6.6311 k = 0.1047 0.1346 0.2700 ( 5916 PWs) bands (ev): -14.5909 -14.5908 -14.5908 -14.5907 -9.4065 -9.4065 -9.4061 -9.4061 -3.9510 -3.9510 -3.9345 -3.9345 -3.3893 -3.3893 -3.3635 -3.3634 -3.3015 -3.3015 -3.2962 -3.2962 -1.8270 -1.8270 -1.8262 -1.8261 -1.6953 -1.6953 -1.6949 -1.6949 4.2858 4.2859 4.2896 4.2897 6.6074 6.6074 6.6107 6.6108 k = 0.0960 0.1234 0.2700 ( 5908 PWs) bands (ev): -14.5928 -14.5927 -14.5927 -14.5927 -9.4072 -9.4072 -9.4068 -9.4068 -3.9423 -3.9423 -3.9264 -3.9263 -3.3774 -3.3774 -3.3519 -3.3519 -3.2867 -3.2866 -3.2811 -3.2810 -1.8454 -1.8454 -1.8444 -1.8444 -1.6968 -1.6967 -1.6965 -1.6964 4.2750 4.2751 4.2786 4.2787 6.5882 6.5882 6.5913 6.5914 k = 0.0872 0.1121 0.2700 ( 5918 PWs) bands (ev): -14.5946 -14.5945 -14.5945 -14.5944 -9.4078 -9.4078 -9.4075 -9.4075 -3.9332 -3.9331 -3.9179 -3.9178 -3.3671 -3.3671 -3.3424 -3.3424 -3.2724 -3.2724 -3.2669 -3.2668 -1.8634 -1.8634 -1.8622 -1.8622 -1.6979 -1.6978 -1.6976 -1.6976 4.2646 4.2647 4.2680 4.2681 6.5701 6.5702 6.5730 6.5731 k = 0.0785 0.1009 0.2700 ( 5920 PWs) bands (ev): -14.5962 -14.5962 -14.5961 -14.5961 -9.4083 -9.4083 -9.4080 -9.4080 -3.9237 -3.9236 -3.9092 -3.9092 -3.3583 -3.3583 -3.3349 -3.3348 -3.2589 -3.2589 -3.2536 -3.2536 -1.8805 -1.8805 -1.8792 -1.8792 -1.6987 -1.6987 -1.6985 -1.6985 4.2548 4.2549 4.2580 4.2581 6.5533 6.5533 6.5559 6.5560 k = 0.0698 0.0897 0.2700 ( 5912 PWs) bands (ev): -14.5977 -14.5977 -14.5976 -14.5976 -9.4087 -9.4087 -9.4084 -9.4084 -3.9141 -3.9141 -3.9007 -3.9006 -3.3510 -3.3510 -3.3292 -3.3291 -3.2464 -3.2464 -3.2415 -3.2415 -1.8964 -1.8964 -1.8951 -1.8951 -1.6994 -1.6993 -1.6992 -1.6992 4.2458 4.2459 4.2487 4.2488 6.5378 6.5379 6.5402 6.5402 k = 0.0611 0.0785 0.2700 ( 5908 PWs) bands (ev): -14.5991 -14.5990 -14.5990 -14.5990 -9.4090 -9.4090 -9.4087 -9.4087 -3.9047 -3.9047 -3.8924 -3.8924 -3.3449 -3.3449 -3.3250 -3.3250 -3.2350 -3.2350 -3.2306 -3.2306 -1.9110 -1.9109 -1.9097 -1.9097 -1.6999 -1.6999 -1.6998 -1.6998 4.2375 4.2376 4.2401 4.2402 6.5238 6.5239 6.5259 6.5260 k = 0.0523 0.0673 0.2700 ( 5908 PWs) bands (ev): -14.6003 -14.6002 -14.6002 -14.6002 -9.4092 -9.4092 -9.4090 -9.4090 -3.8958 -3.8957 -3.8847 -3.8847 -3.3400 -3.3400 -3.3223 -3.3223 -3.2248 -3.2248 -3.2210 -3.2210 -1.9239 -1.9239 -1.9227 -1.9227 -1.7003 -1.7003 -1.7002 -1.7002 4.2302 4.2302 4.2325 4.2325 6.5115 6.5115 6.5133 6.5133 k = 0.0436 0.0561 0.2700 ( 5912 PWs) bands (ev): -14.6013 -14.6012 -14.6012 -14.6012 -9.4094 -9.4094 -9.4092 -9.4092 -3.8874 -3.8874 -3.8779 -3.8778 -3.3360 -3.3360 -3.3208 -3.3208 -3.2160 -3.2159 -3.2128 -3.2128 -1.9351 -1.9350 -1.9340 -1.9339 -1.7007 -1.7006 -1.7006 -1.7006 4.2238 4.2239 4.2258 4.2258 6.5008 6.5009 6.5023 6.5024 k = 0.0349 0.0449 0.2700 ( 5912 PWs) bands (ev): -14.6021 -14.6021 -14.6021 -14.6020 -9.4095 -9.4095 -9.4093 -9.4093 -3.8799 -3.8799 -3.8721 -3.8720 -3.3328 -3.3327 -3.3203 -3.3202 -3.2086 -3.2085 -3.2060 -3.2060 -1.9443 -1.9443 -1.9434 -1.9434 -1.7009 -1.7009 -1.7009 -1.7009 4.2185 4.2186 4.2201 4.2202 6.4920 6.4921 6.4932 6.4933 k = 0.0262 0.0336 0.2700 ( 5920 PWs) bands (ev): -14.6028 -14.6027 -14.6027 -14.6027 -9.4096 -9.4096 -9.4095 -9.4095 -3.8736 -3.8736 -3.8675 -3.8675 -3.3301 -3.3300 -3.3205 -3.3205 -3.2027 -3.2027 -3.2008 -3.2008 -1.9516 -1.9516 -1.9508 -1.9508 -1.7012 -1.7011 -1.7011 -1.7011 4.2144 4.2145 4.2156 4.2157 6.4851 6.4851 6.4860 6.4861 k = 0.0174 0.0224 0.2700 ( 5924 PWs) bands (ev): -14.6032 -14.6032 -14.6032 -14.6032 -9.4096 -9.4096 -9.4095 -9.4095 -3.8686 -3.8685 -3.8645 -3.8644 -3.3278 -3.3278 -3.3213 -3.3213 -3.1984 -3.1983 -3.1971 -3.1971 -1.9568 -1.9568 -1.9563 -1.9562 -1.7013 -1.7013 -1.7013 -1.7013 4.2115 4.2115 4.2123 4.2124 6.4801 6.4802 6.4807 6.4808 k = 0.0087 0.0112 0.2700 ( 5928 PWs) bands (ev): -14.6035 -14.6035 -14.6035 -14.6035 -9.4096 -9.4096 -9.4096 -9.4096 -3.8651 -3.8650 -3.8630 -3.8630 -3.3258 -3.3258 -3.3226 -3.3225 -3.1956 -3.1956 -3.1950 -3.1950 -1.9599 -1.9598 -1.9596 -1.9596 -1.7014 -1.7014 -1.7014 -1.7014 4.2098 4.2099 4.2102 4.2103 6.4772 6.4773 6.4775 6.4776 k = 0.0000 0.0000 0.2700 ( 5938 PWs) bands (ev): -14.6036 -14.6036 -14.6036 -14.6036 -9.4097 -9.4097 -9.4096 -9.4096 -3.8632 -3.8632 -3.8632 -3.8632 -3.3241 -3.3241 -3.3240 -3.3240 -3.1945 -3.1945 -3.1945 -3.1945 -1.9608 -1.9608 -1.9608 -1.9608 -1.7014 -1.7014 -1.7014 -1.7014 4.2094 4.2094 4.2094 4.2094 6.4763 6.4763 6.4764 6.4764 k = 0.0000 0.0000 0.2700 ( 5938 PWs) bands (ev): -14.6036 -14.6036 -14.6036 -14.6036 -9.4097 -9.4097 -9.4096 -9.4096 -3.8632 -3.8632 -3.8632 -3.8632 -3.3241 -3.3241 -3.3240 -3.3240 -3.1945 -3.1945 -3.1945 -3.1945 -1.9608 -1.9608 -1.9608 -1.9608 -1.7014 -1.7014 -1.7014 -1.7014 4.2094 4.2094 4.2094 4.2094 6.4763 6.4763 6.4764 6.4764 k = 0.0000 0.0000 0.2558 ( 5932 PWs) bands (ev): -14.6081 -14.6081 -14.5991 -14.5991 -9.4199 -9.4199 -9.3994 -9.3994 -3.8700 -3.8700 -3.8561 -3.8561 -3.3364 -3.3364 -3.3123 -3.3123 -3.1971 -3.1971 -3.1915 -3.1915 -1.9649 -1.9649 -1.9569 -1.9569 -1.7106 -1.7106 -1.6922 -1.6922 4.1865 4.1865 4.2363 4.2363 6.4511 6.4511 6.4970 6.4970 k = 0.0000 0.0000 0.2416 ( 5932 PWs) bands (ev): -14.6125 -14.6125 -14.5946 -14.5946 -9.4300 -9.4300 -9.3893 -9.3893 -3.8766 -3.8766 -3.8488 -3.8488 -3.3492 -3.3492 -3.3014 -3.3014 -3.1992 -3.1992 -3.1880 -3.1880 -1.9691 -1.9691 -1.9532 -1.9532 -1.7198 -1.7197 -1.6829 -1.6829 4.1675 4.1675 4.2672 4.2672 6.4214 6.4214 6.5128 6.5128 k = 0.0000 0.0000 0.2274 ( 5932 PWs) bands (ev): -14.6169 -14.6169 -14.5902 -14.5902 -9.4400 -9.4400 -9.3793 -9.3793 -3.8828 -3.8828 -3.8414 -3.8414 -3.3622 -3.3622 -3.2915 -3.2915 -3.2009 -3.2009 -3.1840 -3.1840 -1.9733 -1.9733 -1.9499 -1.9499 -1.7287 -1.7287 -1.6738 -1.6738 4.1524 4.1524 4.3021 4.3021 6.3876 6.3876 6.5237 6.5237 k = 0.0000 0.0000 0.2132 ( 5930 PWs) bands (ev): -14.6212 -14.6212 -14.5858 -14.5858 -9.4498 -9.4498 -9.3694 -9.3694 -3.8887 -3.8887 -3.8339 -3.8339 -3.3753 -3.3753 -3.2827 -3.2827 -3.2023 -3.2023 -3.1795 -3.1795 -1.9776 -1.9776 -1.9469 -1.9469 -1.7375 -1.7375 -1.6648 -1.6648 4.1411 4.1411 4.3408 4.3408 6.3496 6.3496 6.5293 6.5293 k = 0.0000 0.0000 0.1989 ( 5934 PWs) bands (ev): -14.6253 -14.6253 -14.5816 -14.5816 -9.4594 -9.4594 -9.3599 -9.3599 -3.8941 -3.8941 -3.8265 -3.8265 -3.3882 -3.3882 -3.2753 -3.2752 -3.2032 -3.2032 -3.1746 -3.1745 -1.9817 -1.9817 -1.9443 -1.9443 -1.7459 -1.7459 -1.6560 -1.6560 4.1333 4.1333 4.3833 4.3833 6.3076 6.3076 6.5298 6.5298 k = 0.0000 0.0000 0.1847 ( 5934 PWs) bands (ev): -14.6293 -14.6293 -14.5775 -14.5775 -9.4686 -9.4686 -9.3507 -9.3507 -3.8992 -3.8992 -3.8191 -3.8191 -3.4008 -3.4008 -3.2691 -3.2691 -3.2037 -3.2037 -3.1693 -3.1693 -1.9857 -1.9857 -1.9421 -1.9420 -1.7541 -1.7541 -1.6475 -1.6475 4.1289 4.1289 4.4293 4.4293 6.2618 6.2618 6.5253 6.5253 k = 0.0000 0.0000 0.1705 ( 5930 PWs) bands (ev): -14.6331 -14.6331 -14.5735 -14.5735 -9.4774 -9.4774 -9.3419 -9.3419 -3.9038 -3.9038 -3.8119 -3.8119 -3.4129 -3.4129 -3.2641 -3.2641 -3.2039 -3.2039 -3.1637 -3.1637 -1.9894 -1.9894 -1.9402 -1.9402 -1.7618 -1.7618 -1.6394 -1.6394 4.1275 4.1275 4.4788 4.4788 6.2122 6.2122 6.5159 6.5159 k = 0.0000 0.0000 0.1563 ( 5942 PWs) bands (ev): -14.6367 -14.6367 -14.5698 -14.5698 -9.4857 -9.4857 -9.3336 -9.3336 -3.9080 -3.9080 -3.8050 -3.8050 -3.4245 -3.4244 -3.2603 -3.2603 -3.2038 -3.2038 -3.1581 -3.1581 -1.9929 -1.9929 -1.9387 -1.9387 -1.7691 -1.7691 -1.6317 -1.6317 4.1289 4.1289 4.5315 4.5315 6.1591 6.1591 6.5022 6.5022 k = 0.0000 0.0000 0.1421 ( 5938 PWs) bands (ev): -14.6400 -14.6400 -14.5663 -14.5663 -9.4936 -9.4936 -9.3258 -9.3258 -3.9117 -3.9117 -3.7984 -3.7984 -3.4353 -3.4353 -3.2575 -3.2575 -3.2035 -3.2035 -3.1526 -3.1526 -1.9960 -1.9960 -1.9376 -1.9376 -1.7760 -1.7760 -1.6244 -1.6244 4.1326 4.1326 4.5871 4.5871 6.1026 6.1026 6.4849 6.4849 k = 0.0000 0.0000 0.1279 ( 5936 PWs) bands (ev): -14.6431 -14.6431 -14.5630 -14.5630 -9.5008 -9.5008 -9.3186 -9.3186 -3.9151 -3.9151 -3.7922 -3.7922 -3.4453 -3.4453 -3.2554 -3.2554 -3.2030 -3.2030 -3.1473 -3.1473 -1.9988 -1.9988 -1.9368 -1.9368 -1.7823 -1.7823 -1.6176 -1.6176 4.1382 4.1382 4.6452 4.6452 6.0432 6.0432 6.4647 6.4647 k = 0.0000 0.0000 0.1137 ( 5936 PWs) bands (ev): -14.6459 -14.6459 -14.5600 -14.5600 -9.5074 -9.5074 -9.3120 -9.3120 -3.9180 -3.9180 -3.7865 -3.7865 -3.4544 -3.4544 -3.2539 -3.2539 -3.2024 -3.2024 -3.1423 -3.1423 -2.0013 -2.0013 -1.9363 -1.9363 -1.7881 -1.7881 -1.6114 -1.6114 4.1453 4.1453 4.7056 4.7056 5.9811 5.9811 6.4427 6.4427 k = 0.0000 0.0000 0.0995 ( 5936 PWs) bands (ev): -14.6485 -14.6485 -14.5573 -14.5573 -9.5134 -9.5134 -9.3060 -9.3060 -3.9205 -3.9205 -3.7813 -3.7813 -3.4626 -3.4626 -3.2530 -3.2530 -3.2017 -3.2017 -3.1378 -3.1378 -2.0034 -2.0034 -1.9360 -1.9360 -1.7933 -1.7932 -1.6058 -1.6058 4.1533 4.1533 4.7675 4.7675 5.9171 5.9171 6.4198 6.4198 k = 0.0000 0.0000 0.0853 ( 5942 PWs) bands (ev): -14.6507 -14.6507 -14.5549 -14.5549 -9.5186 -9.5186 -9.3008 -9.3008 -3.9227 -3.9227 -3.7767 -3.7767 -3.4698 -3.4698 -3.2523 -3.2523 -3.2011 -3.2011 -3.1339 -3.1339 -2.0052 -2.0052 -1.9359 -1.9359 -1.7978 -1.7978 -1.6009 -1.6009 4.1617 4.1617 4.8304 4.8304 5.8520 5.8520 6.3972 6.3972 k = 0.0000 0.0000 0.0711 ( 5942 PWs) bands (ev): -14.6526 -14.6526 -14.5529 -14.5529 -9.5231 -9.5231 -9.2963 -9.2963 -3.9245 -3.9244 -3.7728 -3.7728 -3.4758 -3.4758 -3.2519 -3.2519 -3.2005 -3.2005 -3.1305 -3.1305 -2.0067 -2.0067 -1.9359 -1.9359 -1.8017 -1.8017 -1.5967 -1.5967 4.1700 4.1700 4.8933 4.8933 5.7869 5.7869 6.3759 6.3759 k = 0.0000 0.0000 0.0568 ( 5948 PWs) bands (ev): -14.6542 -14.6542 -14.5512 -14.5512 -9.5268 -9.5268 -9.2926 -9.2926 -3.9259 -3.9259 -3.7696 -3.7696 -3.4808 -3.4808 -3.2517 -3.2517 -3.2000 -3.2000 -3.1278 -3.1278 -2.0078 -2.0078 -1.9359 -1.9359 -1.8049 -1.8049 -1.5932 -1.5932 4.1777 4.1777 4.9546 4.9546 5.7235 5.7235 6.3569 6.3569 k = 0.0000 0.0000 0.0426 ( 5949 PWs) bands (ev): -14.6555 -14.6555 -14.5499 -14.5499 -9.5298 -9.5298 -9.2897 -9.2897 -3.9270 -3.9270 -3.7670 -3.7670 -3.4847 -3.4847 -3.2516 -3.2516 -3.1996 -3.1996 -3.1256 -3.1256 -2.0087 -2.0087 -1.9360 -1.9360 -1.8074 -1.8074 -1.5904 -1.5904 4.1842 4.1842 5.0120 5.0120 5.6643 5.6643 6.3411 6.3411 k = 0.0000 0.0000 0.0284 ( 5945 PWs) bands (ev): -14.6563 -14.6563 -14.5489 -14.5489 -9.5319 -9.5319 -9.2876 -9.2876 -3.9277 -3.9277 -3.7652 -3.7652 -3.4875 -3.4875 -3.2515 -3.2515 -3.1993 -3.1993 -3.1241 -3.1241 -2.0093 -2.0093 -1.9361 -1.9361 -1.8092 -1.8092 -1.5884 -1.5884 4.1891 4.1891 5.0614 5.0614 5.6135 5.6135 6.3293 6.3293 k = 0.0000 0.0000 0.0142 ( 5937 PWs) bands (ev): -14.6569 -14.6569 -14.5483 -14.5483 -9.5331 -9.5331 -9.2863 -9.2863 -3.9282 -3.9282 -3.7641 -3.7641 -3.4892 -3.4892 -3.2514 -3.2514 -3.1991 -3.1991 -3.1231 -3.1231 -2.0096 -2.0096 -1.9362 -1.9362 -1.8103 -1.8103 -1.5872 -1.5872 4.1923 4.1923 5.0965 5.0965 5.5776 5.5776 6.3220 6.3220 k = 0.0000 0.0000 0.0000 ( 5923 PWs) bands (ev): -14.6571 -14.6571 -14.5481 -14.5481 -9.5335 -9.5335 -9.2859 -9.2859 -3.9284 -3.9284 -3.7637 -3.7637 -3.4897 -3.4897 -3.2514 -3.2514 -3.1990 -3.1990 -3.1228 -3.1228 -2.0097 -2.0097 -1.9362 -1.9362 -1.8107 -1.8107 -1.5868 -1.5868 4.1933 4.1933 5.1095 5.1095 5.5643 5.5643 6.3195 6.3195 k = 0.0000 0.0000 0.0000 ( 5923 PWs) bands (ev): -14.6571 -14.6571 -14.5481 -14.5481 -9.5335 -9.5335 -9.2859 -9.2859 -3.9284 -3.9284 -3.7637 -3.7637 -3.4897 -3.4897 -3.2514 -3.2514 -3.1990 -3.1990 -3.1228 -3.1228 -2.0097 -2.0097 -1.9362 -1.9362 -1.8107 -1.8107 -1.5868 -1.5868 4.1933 4.1933 5.1095 5.1095 5.5643 5.5643 6.3195 6.3195 k =-0.0114 0.0088 0.0000 ( 5923 PWs) bands (ev): -14.6569 -14.6569 -14.5481 -14.5481 -9.5332 -9.5331 -9.2858 -9.2858 -3.9299 -3.9278 -3.7644 -3.7639 -3.4903 -3.4899 -3.2525 -3.2520 -3.2005 -3.1992 -3.1263 -3.1201 -2.0098 -2.0097 -1.9364 -1.9358 -1.8107 -1.8103 -1.5876 -1.5872 4.1930 4.1941 5.1082 5.1088 5.5670 5.5670 6.3178 6.3179 k =-0.0227 0.0177 0.0000 ( 5935 PWs) bands (ev): -14.6565 -14.6565 -14.5479 -14.5479 -9.5320 -9.5319 -9.2856 -9.2855 -3.9325 -3.9282 -3.7660 -3.7650 -3.4915 -3.4907 -3.2553 -3.2543 -3.2034 -3.2008 -3.1304 -3.1183 -2.0098 -2.0097 -1.9364 -1.9353 -1.8102 -1.8094 -1.5896 -1.5889 4.1931 4.1953 5.1051 5.1061 5.5752 5.5752 6.3130 6.3132 k =-0.0341 0.0265 0.0000 ( 5949 PWs) bands (ev): -14.6559 -14.6559 -14.5476 -14.5476 -9.5301 -9.5300 -9.2853 -9.2852 -3.9361 -3.9297 -3.7684 -3.7669 -3.4934 -3.4922 -3.2598 -3.2584 -3.2080 -3.2041 -3.1352 -3.1172 -2.0099 -2.0097 -1.9362 -1.9346 -1.8092 -1.8080 -1.5929 -1.5919 4.1937 4.1969 5.1000 5.1015 5.5889 5.5890 6.3055 6.3056 k =-0.0455 0.0354 0.0000 ( 5947 PWs) bands (ev): -14.6550 -14.6550 -14.5471 -14.5471 -9.5275 -9.5273 -9.2849 -9.2847 -3.9406 -3.9322 -3.7716 -3.7696 -3.4961 -3.4944 -3.2659 -3.2642 -3.2141 -3.2091 -3.1403 -3.1168 -2.0099 -2.0097 -1.9359 -1.9338 -1.8078 -1.8060 -1.5974 -1.5961 4.1947 4.1989 5.0931 5.0950 5.6080 5.6081 6.2957 6.2958 k =-0.0568 0.0442 0.0000 ( 5943 PWs) bands (ev): -14.6539 -14.6538 -14.5466 -14.5466 -9.5240 -9.5238 -9.2843 -9.2840 -3.9460 -3.9357 -3.7755 -3.7731 -3.4993 -3.4972 -3.2736 -3.2717 -3.2218 -3.2158 -3.1456 -3.1171 -2.0099 -2.0099 -1.9355 -1.9330 -1.8058 -1.8035 -1.6031 -1.6016 4.1962 4.2014 5.0844 5.0866 5.6324 5.6326 6.2840 6.2845 k =-0.0682 0.0530 0.0000 ( 5933 PWs) bands (ev): -14.6525 -14.6525 -14.5459 -14.5459 -9.5198 -9.5196 -9.2836 -9.2832 -3.9525 -3.9403 -3.7802 -3.7774 -3.5032 -3.5007 -3.2829 -3.2808 -3.2311 -3.2246 -3.1509 -3.1180 -2.0101 -2.0100 -1.9350 -1.9322 -1.8032 -1.8002 -1.6101 -1.6084 4.1981 4.2043 5.0740 5.0766 5.6620 5.6624 6.2712 6.2722 k =-0.0795 0.0619 0.0000 ( 5933 PWs) bands (ev): -14.6509 -14.6508 -14.5451 -14.5451 -9.5149 -9.5146 -9.2827 -9.2823 -3.9598 -3.9460 -3.7854 -3.7823 -3.5078 -3.5047 -3.2939 -3.2916 -3.2419 -3.2353 -3.1559 -3.1194 -2.0105 -2.0101 -1.9347 -1.9317 -1.7999 -1.7962 -1.6184 -1.6165 4.2004 4.2075 5.0620 5.0649 5.6968 5.6973 6.2580 6.2596 k =-0.0909 0.0707 0.0000 ( 5937 PWs) bands (ev): -14.6491 -14.6490 -14.5442 -14.5442 -9.5093 -9.5089 -9.2817 -9.2813 -3.9681 -3.9528 -3.7912 -3.7877 -3.5130 -3.5093 -3.3064 -3.3038 -3.2542 -3.2481 -3.1606 -3.1212 -2.0111 -2.0103 -1.9345 -1.9314 -1.7958 -1.7914 -1.6279 -1.6260 4.2033 4.2112 5.0486 5.0516 5.7366 5.7373 6.2450 6.2472 k =-0.1023 0.0796 0.0000 ( 5933 PWs) bands (ev): -14.6470 -14.6469 -14.5432 -14.5432 -9.5030 -9.5026 -9.2805 -9.2801 -3.9773 -3.9606 -3.7975 -3.7937 -3.5187 -3.5145 -3.3205 -3.3175 -3.2679 -3.2629 -3.1649 -3.1233 -2.0118 -2.0106 -1.9345 -1.9316 -1.7908 -1.7857 -1.6387 -1.6367 4.2066 4.2154 5.0337 5.0370 5.7811 5.7820 6.2326 6.2356 k =-0.1136 0.0884 0.0000 ( 5929 PWs) bands (ev): -14.6447 -14.6446 -14.5421 -14.5421 -9.4960 -9.4956 -9.2792 -9.2787 -3.9873 -3.9696 -3.8041 -3.8000 -3.5251 -3.5202 -3.3361 -3.3325 -3.2829 -3.2796 -3.1688 -3.1258 -2.0128 -2.0111 -1.9350 -1.9322 -1.7850 -1.7791 -1.6508 -1.6487 4.2104 4.2199 5.0177 5.0211 5.8303 5.8314 6.2213 6.2251 k =-0.1250 0.0972 0.0000 ( 5929 PWs) bands (ev): -14.6423 -14.6422 -14.5409 -14.5409 -9.4885 -9.4880 -9.2778 -9.2772 -3.9983 -3.9796 -3.8111 -3.8067 -3.5319 -3.5264 -3.3532 -3.3488 -3.2990 -3.2980 -3.1723 -3.1284 -2.0139 -2.0117 -1.9360 -1.9335 -1.7781 -1.7715 -1.6640 -1.6621 4.2147 4.2250 5.0005 5.0040 5.8839 5.8850 6.2114 6.2160 k =-0.1364 0.1061 0.0000 ( 5925 PWs) bands (ev): -14.6396 -14.6395 -14.5396 -14.5396 -9.4803 -9.4798 -9.2762 -9.2756 -4.0101 -3.9907 -3.8182 -3.8135 -3.5393 -3.5330 -3.3717 -3.3662 -3.3178 -3.3161 -3.1754 -3.1311 -2.0152 -2.0125 -1.9376 -1.9355 -1.7701 -1.7628 -1.6786 -1.6768 4.2196 4.2305 4.9823 4.9859 5.9414 5.9427 6.2032 6.2086 k =-0.1477 0.1149 0.0000 ( 5921 PWs) bands (ev): -14.6368 -14.6367 -14.5383 -14.5383 -9.4715 -9.4710 -9.2744 -9.2738 -4.0227 -4.0028 -3.8254 -3.8205 -3.5471 -3.5400 -3.3916 -3.3846 -3.3389 -3.3341 -3.1782 -3.1339 -2.0168 -2.0136 -1.9399 -1.9383 -1.7610 -1.7531 -1.6943 -1.6928 4.2250 4.2365 4.9632 4.9669 6.0027 6.0040 6.1969 6.2031 k =-0.1591 0.1238 0.0000 ( 5933 PWs) bands (ev): -14.6339 -14.6337 -14.5368 -14.5368 -9.4623 -9.4617 -9.2725 -9.2719 -4.0362 -4.0159 -3.8327 -3.8275 -3.5554 -3.5475 -3.4128 -3.4041 -3.3610 -3.3528 -3.1807 -3.1367 -2.0185 -2.0148 -1.9431 -1.9420 -1.7508 -1.7424 -1.7113 -1.7101 4.2311 4.2430 4.9434 4.9471 6.0671 6.0684 6.1926 6.1994 k =-0.1705 0.1326 0.0000 ( 5911 PWs) bands (ev): -14.6308 -14.6306 -14.5353 -14.5353 -9.4525 -9.4519 -9.2705 -9.2698 -4.0504 -4.0301 -3.8398 -3.8344 -3.5641 -3.5553 -3.4350 -3.4246 -3.3838 -3.3721 -3.1829 -3.1395 -2.0204 -2.0163 -1.9471 -1.9467 -1.7396 -1.7310 -1.7289 -1.7285 4.2377 4.2500 4.9229 4.9267 6.1342 6.1351 6.1907 6.1978 k =-0.1818 0.1414 0.0000 ( 5915 PWs) bands (ev): -14.6275 -14.6274 -14.5338 -14.5337 -9.4423 -9.4417 -9.2683 -9.2676 -4.0654 -4.0452 -3.8469 -3.8411 -3.5733 -3.5634 -3.4581 -3.4460 -3.4071 -3.3917 -3.1849 -3.1423 -2.0224 -2.0179 -1.9524 -1.9520 -1.7486 -1.7484 -1.7269 -1.7178 4.2450 4.2576 4.9019 4.9057 6.1878 6.1969 6.2045 6.2066 k =-0.1932 0.1503 0.0000 ( 5905 PWs) bands (ev): -14.6242 -14.6240 -14.5321 -14.5321 -9.4317 -9.4311 -9.2660 -9.2652 -4.0812 -4.0611 -3.8537 -3.8477 -3.5829 -3.5719 -3.4820 -3.4682 -3.4305 -3.4116 -3.1866 -3.1449 -2.0247 -2.0198 -1.9592 -1.9579 -1.7692 -1.7688 -1.7135 -1.7040 4.2529 4.2658 4.8806 4.8843 6.1913 6.2005 6.2734 6.2746 k =-0.2045 0.1591 0.0000 ( 5911 PWs) bands (ev): -14.6207 -14.6206 -14.5305 -14.5305 -9.4208 -9.4201 -9.2636 -9.2628 -4.0976 -4.0780 -3.8602 -3.8540 -3.5931 -3.5808 -3.5063 -3.4912 -3.4538 -3.4317 -3.1880 -3.1476 -2.0270 -2.0220 -1.9669 -1.9647 -1.7910 -1.7900 -1.6990 -1.6895 4.2614 4.2744 4.8589 4.8626 6.1955 6.2051 6.3428 6.3432 k =-0.2159 0.1680 0.0000 ( 5909 PWs) bands (ev): -14.6172 -14.6171 -14.5288 -14.5288 -9.4096 -9.4089 -9.2610 -9.2602 -4.1146 -4.0956 -3.8664 -3.8599 -3.6039 -3.5902 -3.5307 -3.5148 -3.4768 -3.4518 -3.1893 -3.1500 -2.0297 -2.0243 -1.9756 -1.9724 -1.8139 -1.8120 -1.6836 -1.6741 4.2704 4.2835 4.8370 4.8407 6.2018 6.2118 6.4087 6.4093 k =-0.2273 0.1768 0.0000 ( 5901 PWs) bands (ev): -14.6137 -14.6135 -14.5271 -14.5270 -9.3981 -9.3974 -9.2583 -9.2575 -4.1323 -4.1140 -3.8723 -3.8655 -3.6156 -3.6004 -3.5545 -3.5383 -3.4992 -3.4718 -3.1903 -3.1524 -2.0326 -2.0271 -1.9851 -1.9808 -1.8376 -1.8347 -1.6674 -1.6579 4.2799 4.2930 4.8150 4.8187 6.2103 6.2206 6.4667 6.4690 k =-0.2386 0.1856 0.0000 ( 5905 PWs) bands (ev): -14.6101 -14.6099 -14.5253 -14.5253 -9.3864 -9.3857 -9.2555 -9.2547 -4.1505 -4.1329 -3.8777 -3.8707 -3.6290 -3.6118 -3.5769 -3.5611 -3.5211 -3.4916 -3.1911 -3.1547 -2.0361 -2.0303 -1.9952 -1.9897 -1.8621 -1.8581 -1.6505 -1.6412 4.2898 4.3029 4.7931 4.7967 6.2210 6.2317 6.5097 6.5143 k =-0.2500 0.1945 0.0000 ( 5907 PWs) bands (ev): -14.6064 -14.6063 -14.5236 -14.5236 -9.3746 -9.3739 -9.2526 -9.2518 -4.1692 -4.1525 -3.8827 -3.8754 -3.6446 -3.6256 -3.5970 -3.5818 -3.5423 -3.5111 -3.1917 -3.1569 -2.0406 -2.0343 -2.0053 -1.9989 -1.8871 -1.8819 -1.6330 -1.6239 4.3001 4.3129 4.7712 4.7747 6.2338 6.2449 6.5272 6.5341 k =-0.2614 0.2033 0.0000 ( 5915 PWs) bands (ev): -14.6028 -14.6027 -14.5218 -14.5218 -9.3627 -9.3620 -9.2496 -9.2488 -4.1883 -4.1725 -3.8873 -3.8798 -3.6631 -3.6427 -3.6141 -3.5991 -3.5629 -3.5301 -3.1922 -3.1589 -2.0469 -2.0396 -2.0147 -2.0078 -1.9124 -1.9059 -1.6151 -1.6062 4.3104 4.3231 4.7495 4.7530 6.2489 6.2604 6.5164 6.5241 k =-0.2727 0.2121 0.0000 ( 5919 PWs) bands (ev): -14.5992 -14.5991 -14.5201 -14.5201 -9.3508 -9.3501 -9.2466 -9.2457 -4.2077 -4.1929 -3.8914 -3.8837 -3.6839 -3.6629 -3.6283 -3.6131 -3.5825 -3.5487 -3.1925 -3.1609 -2.0561 -2.0468 -2.0223 -2.0160 -1.9377 -1.9299 -1.5968 -1.5882 4.3209 4.3332 4.7281 4.7315 6.2660 6.2781 6.4868 6.4943 k =-0.2841 0.2210 0.0000 ( 5933 PWs) bands (ev): -14.5957 -14.5955 -14.5184 -14.5184 -9.3390 -9.3383 -9.2435 -9.2427 -4.2273 -4.2135 -3.8951 -3.8871 -3.7059 -3.6850 -3.6405 -3.6252 -3.6009 -3.5665 -3.1927 -3.1627 -2.0682 -2.0563 -2.0281 -2.0233 -1.9624 -1.9535 -1.5782 -1.5701 4.3313 4.3433 4.7071 4.7104 6.2850 6.2977 6.4488 6.4555 k =-0.2955 0.2298 0.0000 ( 5932 PWs) bands (ev): -14.5921 -14.5920 -14.5167 -14.5167 -9.3273 -9.3266 -9.2403 -9.2395 -4.2470 -4.2343 -3.8984 -3.8903 -3.7282 -3.7076 -3.6516 -3.6371 -3.6172 -3.5836 -3.1927 -3.1645 -2.0828 -2.0679 -2.0330 -2.0311 -1.9850 -1.9760 -1.5596 -1.5518 4.3414 4.3530 4.6865 4.6897 6.3053 6.3192 6.4078 6.4135 k =-0.3068 0.2387 0.0000 ( 5944 PWs) bands (ev): -14.5887 -14.5885 -14.5150 -14.5150 -9.3157 -9.3151 -9.2372 -9.2364 -4.2668 -4.2550 -3.9014 -3.8931 -3.7503 -3.7299 -3.6620 -3.6506 -3.6302 -3.5997 -3.1927 -3.1662 -2.0992 -2.0813 -2.0423 -2.0385 -2.0027 -1.9963 -1.5411 -1.5337 4.3513 4.3624 4.6665 4.6696 6.3246 6.3419 6.3684 6.3710 k =-0.3182 0.2475 0.0000 ( 5944 PWs) bands (ev): -14.5853 -14.5852 -14.5134 -14.5134 -9.3044 -9.3037 -9.2340 -9.2332 -4.2865 -4.2757 -3.9040 -3.8957 -3.7716 -3.7516 -3.6721 -3.6658 -3.6401 -3.6147 -3.1926 -3.1677 -2.1169 -2.0962 -2.0591 -2.0471 -2.0133 -2.0121 -1.5227 -1.5157 4.3607 4.3713 4.6471 4.6501 6.3169 6.3286 6.3570 6.3657 k =-0.3295 0.2563 0.0000 ( 5920 PWs) bands (ev): -14.5821 -14.5819 -14.5118 -14.5118 -9.2933 -9.2927 -9.2309 -9.2301 -4.3059 -4.2961 -3.9065 -3.8982 -3.7918 -3.7721 -3.6820 -3.6814 -3.6479 -3.6283 -3.1924 -3.1692 -2.1357 -2.1128 -2.0787 -2.0607 -2.0214 -2.0188 -1.5046 -1.4980 4.3697 4.3797 4.6284 4.6312 6.2798 6.2881 6.3754 6.3884 k =-0.3409 0.2652 0.0000 ( 5916 PWs) bands (ev): -14.5790 -14.5788 -14.5103 -14.5103 -9.2826 -9.2820 -9.2278 -9.2270 -4.3250 -4.3161 -3.9090 -3.9008 -3.8107 -3.7912 -3.6968 -3.6919 -3.6545 -3.6404 -3.1922 -3.1707 -2.1553 -2.1315 -2.0980 -2.0775 -2.0260 -2.0220 -1.4869 -1.4808 4.3780 4.3874 4.6105 4.6132 6.2420 6.2492 6.3935 6.4083 k =-0.3523 0.2740 0.0000 ( 5922 PWs) bands (ev): -14.5760 -14.5758 -14.5089 -14.5089 -9.2724 -9.2718 -9.2248 -9.2241 -4.3435 -4.3355 -3.9116 -3.9036 -3.8281 -3.8087 -3.7116 -3.7019 -3.6603 -3.6510 -3.1919 -3.1721 -2.1753 -2.1523 -2.1154 -2.0949 -2.0284 -2.0240 -1.4698 -1.4641 4.3856 4.3944 4.5935 4.5960 6.2057 6.2123 6.4068 6.4225 k =-0.3636 0.2829 0.0000 ( 5934 PWs) bands (ev): -14.5731 -14.5730 -14.5075 -14.5075 -9.2626 -9.2621 -9.2219 -9.2212 -4.3614 -4.3542 -3.9145 -3.9070 -3.8436 -3.8242 -3.7256 -3.7121 -3.6652 -3.6598 -3.1916 -3.1734 -2.1956 -2.1742 -2.1309 -2.1118 -2.0298 -2.0254 -1.4534 -1.4482 4.3926 4.4007 4.5773 4.5798 6.1715 6.1776 6.4128 6.4280 k =-0.3750 0.2917 0.0000 ( 5946 PWs) bands (ev): -14.5705 -14.5704 -14.5063 -14.5063 -9.2534 -9.2529 -9.2191 -9.2185 -4.3785 -4.3721 -3.9181 -3.9112 -3.8569 -3.8375 -3.7386 -3.7222 -3.6696 -3.6672 -3.1913 -3.1747 -2.2157 -2.1964 -2.1449 -2.1278 -2.0306 -2.0264 -1.4377 -1.4330 4.3989 4.4063 4.5622 4.5645 6.1396 6.1452 6.4110 6.4242 k =-0.3864 0.3005 0.0000 ( 5942 PWs) bands (ev): -14.5680 -14.5679 -14.5051 -14.5051 -9.2448 -9.2443 -9.2164 -9.2159 -4.3947 -4.3890 -3.9226 -3.9164 -3.8677 -3.8484 -3.7505 -3.7322 -3.6733 -3.6731 -3.1909 -3.1760 -2.2352 -2.2181 -2.1577 -2.1426 -2.0310 -2.0272 -1.4230 -1.4187 4.4044 4.4111 4.5482 4.5503 6.1101 6.1153 6.4029 6.4138 k =-0.3977 0.3094 0.0000 ( 5934 PWs) bands (ev): -14.5657 -14.5656 -14.5040 -14.5040 -9.2368 -9.2363 -9.2140 -9.2134 -4.4097 -4.4048 -3.9281 -3.9225 -3.8759 -3.8569 -3.7613 -3.7419 -3.6777 -3.6764 -3.1905 -3.1771 -2.2539 -2.2389 -2.1694 -2.1563 -2.0312 -2.0277 -1.4093 -1.4054 4.4093 4.4153 4.5353 4.5373 6.0832 6.0879 6.3911 6.3998 k =-0.4091 0.3182 0.0000 ( 5938 PWs) bands (ev): -14.5636 -14.5636 -14.5030 -14.5030 -9.2295 -9.2291 -9.2117 -9.2111 -4.4236 -4.4193 -3.9345 -3.9295 -3.8817 -3.8633 -3.7709 -3.7511 -3.6813 -3.6791 -3.1901 -3.1783 -2.2714 -2.2584 -2.1800 -2.1688 -2.0312 -2.0280 -1.3967 -1.3933 4.4135 4.4187 4.5236 4.5254 6.0589 6.0632 6.3778 6.3845 k =-0.4205 0.3271 0.0000 ( 5924 PWs) bands (ev): -14.5618 -14.5617 -14.5021 -14.5021 -9.2229 -9.2226 -9.2095 -9.2091 -4.4361 -4.4324 -3.9412 -3.9367 -3.8855 -3.8681 -3.7791 -3.7598 -3.6840 -3.6813 -3.1896 -3.1794 -2.2874 -2.2763 -2.1894 -2.1799 -2.0311 -2.0283 -1.3854 -1.3824 4.4171 4.4216 4.5132 4.5149 6.0373 6.0411 6.3643 6.3696 k =-0.4318 0.3359 0.0000 ( 5922 PWs) bands (ev): -14.5601 -14.5601 -14.5013 -14.5013 -9.2172 -9.2168 -9.2077 -9.2073 -4.4472 -4.4441 -3.9477 -3.9437 -3.8878 -3.8719 -3.7859 -3.7677 -3.6860 -3.6830 -3.1891 -3.1804 -2.3017 -2.2923 -2.1977 -2.1898 -2.0309 -2.0285 -1.3753 -1.3727 4.4201 4.4239 4.5041 4.5056 6.0185 6.0218 6.3517 6.3558 k =-0.4432 0.3447 0.0000 ( 5922 PWs) bands (ev): -14.5588 -14.5587 -14.5006 -14.5006 -9.2122 -9.2119 -9.2060 -9.2057 -4.4567 -4.4541 -3.9536 -3.9502 -3.8890 -3.8750 -3.7913 -3.7749 -3.6873 -3.6845 -3.1886 -3.1814 -2.3141 -2.3064 -2.2047 -2.1983 -2.0307 -2.0287 -1.3666 -1.3645 4.4225 4.4257 4.4964 4.4977 6.0026 6.0053 6.3404 6.3436 k =-0.4545 0.3536 0.0000 ( 5922 PWs) bands (ev): -14.5576 -14.5576 -14.5001 -14.5001 -9.2082 -9.2079 -9.2047 -9.2044 -4.4645 -4.4625 -3.9587 -3.9558 -3.8895 -3.8776 -3.7953 -3.7813 -3.6881 -3.6856 -3.1881 -3.1823 -2.3244 -2.3183 -2.2105 -2.2054 -2.0304 -2.0288 -1.3594 -1.3577 4.4245 4.4270 4.4900 4.4911 5.9895 5.9917 6.3309 6.3333 k =-0.4659 0.3624 0.0000 ( 5914 PWs) bands (ev): -14.5567 -14.5567 -14.4997 -14.4997 -9.2050 -9.2048 -9.2035 -9.2032 -4.4707 -4.4692 -3.9626 -3.9604 -3.8893 -3.8800 -3.7978 -3.7868 -3.6886 -3.6866 -3.1875 -3.1832 -2.3324 -2.3278 -2.2149 -2.2111 -2.0302 -2.0289 -1.3537 -1.3524 4.4260 4.4279 4.4852 4.4860 5.9793 5.9810 6.3234 6.3251 k =-0.4773 0.3713 0.0000 ( 5912 PWs) bands (ev): -14.5560 -14.5560 -14.4993 -14.4993 -9.2032 -9.2031 -9.2021 -9.2020 -4.4750 -4.4741 -3.9654 -3.9639 -3.8886 -3.8822 -3.7990 -3.7913 -3.6887 -3.6873 -3.1869 -3.1840 -2.3379 -2.3349 -2.2179 -2.2154 -2.0299 -2.0291 -1.3495 -1.3486 4.4272 4.4284 4.4817 4.4823 5.9721 5.9733 6.3180 6.3191 k =-0.4886 0.3801 0.0000 ( 5908 PWs) bands (ev): -14.5556 -14.5556 -14.4992 -14.4992 -9.2025 -9.2025 -9.2009 -9.2009 -4.4776 -4.4771 -3.9669 -3.9662 -3.8875 -3.8843 -3.7988 -3.7949 -3.6886 -3.6879 -3.1862 -3.1848 -2.3410 -2.3395 -2.2194 -2.2182 -2.0297 -2.0292 -1.3469 -1.3465 4.4279 4.4285 4.4797 4.4800 5.9679 5.9685 6.3148 6.3154 k =-0.5000 0.3889 0.0000 ( 5910 PWs) bands (ev): -14.5555 -14.5555 -14.4991 -14.4991 -9.2023 -9.2023 -9.2004 -9.2004 -4.4783 -4.4783 -3.9672 -3.9672 -3.8860 -3.8860 -3.7974 -3.7974 -3.6883 -3.6883 -3.1855 -3.1855 -2.3416 -2.3416 -2.2196 -2.2196 -2.0294 -2.0294 -1.3459 -1.3459 4.4284 4.4284 4.4791 4.4791 5.9667 5.9667 6.3140 6.3140 k =-0.5000 0.3889 0.0000 ( 5910 PWs) bands (ev): -14.5555 -14.5555 -14.4991 -14.4991 -9.2023 -9.2023 -9.2004 -9.2004 -4.4783 -4.4783 -3.9672 -3.9672 -3.8860 -3.8860 -3.7974 -3.7974 -3.6883 -3.6883 -3.1855 -3.1855 -2.3416 -2.3416 -2.2196 -2.2196 -2.0294 -2.0294 -1.3459 -1.3459 4.4284 4.4284 4.4791 4.4791 5.9667 5.9667 6.3140 6.3140 k =-0.4918 0.3995-0.0000 ( 5914 PWs) bands (ev): -14.5555 -14.5555 -14.4992 -14.4992 -9.2028 -9.2026 -9.2007 -9.2005 -4.4777 -4.4776 -3.9715 -3.9645 -3.8916 -3.8830 -3.7983 -3.7962 -3.6873 -3.6871 -3.1859 -3.1851 -2.3412 -2.3411 -2.2189 -2.2177 -2.0284 -2.0276 -1.3460 -1.3460 4.4125 4.4217 4.4820 4.4945 5.9680 5.9730 6.3134 6.3155 k =-0.4835 0.4101-0.0000 ( 5912 PWs) bands (ev): -14.5554 -14.5554 -14.4994 -14.4994 -9.2041 -9.2038 -9.2012 -9.2010 -4.4758 -4.4757 -3.9772 -3.9633 -3.8995 -3.8826 -3.7988 -3.7948 -3.6841 -3.6838 -3.1861 -3.1844 -2.3400 -2.3399 -2.2157 -2.2135 -2.0244 -2.0229 -1.3463 -1.3463 4.3878 4.3976 4.4979 4.5141 5.9768 5.9866 6.3137 6.3180 k =-0.4753 0.4207-0.0000 ( 5920 PWs) bands (ev): -14.5552 -14.5552 -14.4997 -14.4997 -9.2060 -9.2057 -9.2020 -9.2018 -4.4727 -4.4725 -3.9844 -3.9637 -3.9097 -3.8850 -3.7985 -3.7930 -3.6788 -3.6785 -3.1863 -3.1837 -2.3381 -2.3380 -2.2102 -2.2068 -2.0176 -2.0153 -1.3469 -1.3468 4.3597 4.3678 4.5157 4.5331 5.9929 6.0072 6.3152 6.3215 k =-0.4671 0.4312-0.0000 ( 5910 PWs) bands (ev): -14.5550 -14.5550 -14.5001 -14.5001 -9.2087 -9.2084 -9.2031 -9.2029 -4.4684 -4.4681 -3.9930 -3.9655 -3.9220 -3.8900 -3.7972 -3.7908 -3.6714 -3.6713 -3.1863 -3.1828 -2.3354 -2.3352 -2.2023 -2.1977 -2.0080 -2.0050 -1.3476 -1.3476 4.3295 4.3351 4.5330 4.5506 6.0157 6.0341 6.3179 6.3261 k =-0.4589 0.4418-0.0000 ( 5910 PWs) bands (ev): -14.5547 -14.5547 -14.5007 -14.5007 -9.2120 -9.2118 -9.2045 -9.2044 -4.4628 -4.4625 -4.0028 -3.9688 -3.9363 -3.8976 -3.7950 -3.7881 -3.6625 -3.6622 -3.1864 -3.1818 -2.3320 -2.3318 -2.1921 -2.1865 -1.9959 -1.9922 -1.3486 -1.3486 4.2976 4.3008 4.5493 4.5665 6.0444 6.0665 6.3220 6.3319 k =-0.4506 0.4524-0.0000 ( 5920 PWs) bands (ev): -14.5544 -14.5544 -14.5014 -14.5014 -9.2161 -9.2159 -9.2063 -9.2062 -4.4560 -4.4556 -4.0138 -3.9733 -3.9524 -3.9075 -3.7916 -3.7847 -3.6521 -3.6513 -3.1865 -3.1807 -2.3279 -2.3277 -2.1799 -2.1732 -1.9814 -1.9770 -1.3498 -1.3498 4.2648 4.2653 4.5648 4.5810 6.0783 6.1036 6.3277 6.3391 k =-0.4424 0.4630-0.0000 ( 5916 PWs) bands (ev): -14.5540 -14.5540 -14.5023 -14.5023 -9.2208 -9.2207 -9.2084 -9.2083 -4.4480 -4.4474 -4.0258 -3.9789 -3.9701 -3.9192 -3.7870 -3.7805 -3.6405 -3.6389 -3.1866 -3.1796 -2.3232 -2.3230 -2.1658 -2.1580 -1.9647 -1.9596 -1.3512 -1.3511 4.2293 4.2313 4.5794 4.5944 6.1165 6.1443 6.3351 6.3478 k =-0.4342 0.4736-0.0000 ( 5920 PWs) bands (ev): -14.5536 -14.5536 -14.5032 -14.5032 -9.2262 -9.2260 -9.2108 -9.2106 -4.4387 -4.4381 -4.0388 -3.9900 -3.9847 -3.9323 -3.7815 -3.7754 -3.6277 -3.6252 -3.1869 -3.1785 -2.3179 -2.3177 -2.1499 -2.1412 -1.9461 -1.9402 -1.3528 -1.3528 4.1932 4.1976 4.5935 4.6070 6.1578 6.1876 6.3444 6.3580 k =-0.4260 0.4841-0.0000 ( 5932 PWs) bands (ev): -14.5531 -14.5531 -14.5043 -14.5043 -9.2321 -9.2320 -9.2136 -9.2133 -4.4283 -4.4276 -4.0527 -4.0103 -3.9919 -3.9464 -3.7749 -3.7693 -3.6138 -3.6102 -3.1873 -3.1775 -2.3119 -2.3118 -2.1326 -2.1228 -1.9259 -1.9193 -1.3546 -1.3546 4.1575 4.1641 4.6072 4.6191 6.2014 6.2322 6.3560 6.3699 k =-0.4177 0.4947-0.0000 ( 5922 PWs) bands (ev): -14.5526 -14.5526 -14.5056 -14.5055 -9.2385 -9.2384 -9.2166 -9.2162 -4.4167 -4.4159 -4.0674 -4.0319 -3.9993 -3.9611 -3.7674 -3.7623 -3.5991 -3.5942 -3.1880 -3.1766 -2.3054 -2.3053 -2.1139 -2.1032 -1.9042 -1.8969 -1.3566 -1.3566 4.1226 4.1312 4.6208 4.6310 6.2461 6.2763 6.3707 6.3834 k =-0.4095 0.5053-0.0000 ( 5930 PWs) bands (ev): -14.5521 -14.5521 -14.5069 -14.5069 -9.2453 -9.2453 -9.2199 -9.2195 -4.4041 -4.4030 -4.0830 -4.0543 -4.0068 -3.9758 -3.7590 -3.7544 -3.5836 -3.5774 -3.1888 -3.1758 -2.2984 -2.2983 -2.0941 -2.0825 -1.8814 -1.8735 -1.3589 -1.3588 4.0887 4.0991 4.6344 4.6427 6.2908 6.3173 6.3903 6.3989 k =-0.4013 0.5159-0.0000 ( 5938 PWs) bands (ev): -14.5516 -14.5516 -14.5084 -14.5084 -9.2526 -9.2526 -9.2235 -9.2229 -4.3903 -4.3890 -4.0994 -4.0774 -4.0142 -3.9902 -3.7497 -3.7456 -3.5675 -3.5598 -3.1899 -3.1752 -2.2908 -2.2907 -2.0734 -2.0609 -1.8578 -1.8492 -1.3613 -1.3612 4.0561 4.0681 4.6481 4.6547 6.3336 6.3508 6.4170 6.4181 k =-0.4013 0.5159-0.0000 ( 5938 PWs) bands (ev): -14.5516 -14.5516 -14.5084 -14.5084 -9.2526 -9.2526 -9.2235 -9.2229 -4.3903 -4.3890 -4.0994 -4.0774 -4.0142 -3.9902 -3.7497 -3.7456 -3.5675 -3.5598 -3.1899 -3.1752 -2.2908 -2.2907 -2.0734 -2.0609 -1.8578 -1.8492 -1.3613 -1.3612 4.0561 4.0681 4.6481 4.6547 6.3336 6.3508 6.4170 6.4181 k =-0.4013 0.5159 0.0142 ( 5930 PWs) bands (ev): -14.5515 -14.5515 -14.5085 -14.5085 -9.2526 -9.2526 -9.2235 -9.2230 -4.3895 -4.3883 -4.0986 -4.0767 -4.0130 -3.9890 -3.7514 -3.7472 -3.5686 -3.5608 -3.1915 -3.1768 -2.2886 -2.2885 -2.0727 -2.0603 -1.8579 -1.8493 -1.3626 -1.3625 4.0560 4.0679 4.6479 4.6545 6.3169 6.3315 6.4347 6.4384 k =-0.4013 0.5159 0.0284 ( 5930 PWs) bands (ev): -14.5513 -14.5513 -14.5087 -14.5087 -9.2525 -9.2525 -9.2237 -9.2232 -4.3872 -4.3860 -4.0964 -4.0747 -4.0092 -3.9854 -3.7563 -3.7521 -3.5719 -3.5640 -3.1962 -3.1816 -2.2822 -2.2821 -2.0708 -2.0585 -1.8581 -1.8496 -1.3664 -1.3663 4.0557 4.0676 4.6472 4.6539 6.2853 6.2977 6.4693 6.4750 k =-0.4013 0.5159 0.0426 ( 5923 PWs) bands (ev): -14.5509 -14.5509 -14.5090 -14.5090 -9.2523 -9.2523 -9.2241 -9.2235 -4.3834 -4.3822 -4.0926 -4.0714 -4.0029 -3.9794 -3.7644 -3.7600 -3.5772 -3.5693 -3.2039 -3.1895 -2.2716 -2.2715 -2.0675 -2.0556 -1.8585 -1.8502 -1.3727 -1.3726 4.0554 4.0672 4.6458 4.6526 6.2524 6.2639 6.5072 6.5138 k =-0.4013 0.5159 0.0568 ( 5923 PWs) bands (ev): -14.5504 -14.5504 -14.5096 -14.5095 -9.2521 -9.2521 -9.2245 -9.2240 -4.3780 -4.3768 -4.0874 -4.0667 -3.9943 -3.9711 -3.7753 -3.7708 -3.5846 -3.5766 -3.2147 -3.2005 -2.2570 -2.2570 -2.0630 -2.0516 -1.8591 -1.8510 -1.3815 -1.3814 4.0553 4.0670 4.6429 4.6499 6.2222 6.2331 6.5441 6.5512 k =-0.4013 0.5159 0.0711 ( 5929 PWs) bands (ev): -14.5498 -14.5498 -14.5102 -14.5102 -9.2518 -9.2518 -9.2251 -9.2246 -4.3712 -4.3700 -4.0808 -4.0607 -3.9836 -3.9605 -3.7890 -3.7840 -3.5939 -3.5859 -3.2284 -3.2144 -2.2389 -2.2388 -2.0573 -2.0465 -1.8599 -1.8521 -1.3928 -1.3927 4.0559 4.0674 4.6381 4.6452 6.1966 6.2070 6.5783 6.5856 k =-0.4013 0.5159 0.0853 ( 5933 PWs) bands (ev): -14.5490 -14.5490 -14.5110 -14.5110 -9.2515 -9.2514 -9.2258 -9.2253 -4.3628 -4.3617 -4.0728 -4.0533 -3.9710 -3.9478 -3.8048 -3.7992 -3.6050 -3.5970 -3.2449 -3.2311 -2.2175 -2.2172 -2.0505 -2.0404 -1.8611 -1.8536 -1.4065 -1.4064 4.0574 4.0687 4.6307 4.6380 6.1765 6.1867 6.6084 6.6157 k =-0.4013 0.5159 0.0995 ( 5935 PWs) bands (ev): -14.5481 -14.5481 -14.5119 -14.5119 -9.2510 -9.2510 -9.2266 -9.2261 -4.3530 -4.3519 -4.0636 -4.0446 -3.9571 -3.9334 -3.8222 -3.8157 -3.6179 -3.6097 -3.2639 -3.2504 -2.1931 -2.1927 -2.0427 -2.0334 -1.8625 -1.8555 -1.4226 -1.4224 4.0603 4.0714 4.6201 4.6276 6.1630 6.1729 6.6332 6.6404 k =-0.4013 0.5159 0.1137 ( 5929 PWs) bands (ev): -14.5471 -14.5470 -14.5130 -14.5129 -9.2505 -9.2505 -9.2275 -9.2271 -4.3418 -4.3407 -4.0533 -4.0348 -3.9428 -3.9179 -3.8401 -3.8320 -3.6324 -3.6241 -3.2854 -3.2721 -2.1663 -2.1657 -2.0337 -2.0254 -1.8644 -1.8578 -1.4409 -1.4407 4.0648 4.0757 4.6060 4.6136 6.1564 6.1661 6.6518 6.6589 k =-0.4013 0.5159 0.1279 ( 5923 PWs) bands (ev): -14.5459 -14.5459 -14.5141 -14.5141 -9.2500 -9.2499 -9.2285 -9.2281 -4.3292 -4.3281 -4.0421 -4.0239 -3.9307 -3.9043 -3.8552 -3.8453 -3.6482 -3.6399 -3.3090 -3.2961 -2.1375 -2.1366 -2.0237 -2.0164 -1.8667 -1.8607 -1.4614 -1.4612 4.0713 4.0821 4.5880 4.5958 6.1571 6.1665 6.6637 6.6706 k =-0.4013 0.5159 0.1421 ( 5925 PWs) bands (ev): -14.5446 -14.5446 -14.5154 -14.5154 -9.2494 -9.2493 -9.2296 -9.2292 -4.3151 -4.3141 -4.0304 -4.0125 -3.9262 -3.9033 -3.8563 -3.8497 -3.6653 -3.6569 -3.3347 -3.3221 -2.1073 -2.1061 -2.0126 -2.0065 -1.8695 -1.8640 -1.4840 -1.4838 4.0801 4.0907 4.5662 4.5741 6.1650 6.1740 6.6685 6.6752 k =-0.4013 0.5159 0.1563 ( 5937 PWs) bands (ev): -14.5433 -14.5433 -14.5167 -14.5167 -9.2487 -9.2486 -9.2307 -9.2303 -4.2998 -4.2988 -4.0193 -4.0016 -3.9325 -3.9170 -3.8408 -3.8401 -3.6835 -3.6751 -3.3621 -3.3498 -2.0767 -2.0749 -2.0000 -1.9954 -1.8726 -1.8678 -1.5086 -1.5084 4.0914 4.1018 4.5408 4.5489 6.1796 6.1884 6.6662 6.6726 k =-0.4013 0.5159 0.1705 ( 5930 PWs) bands (ev): -14.5418 -14.5418 -14.5182 -14.5182 -9.2479 -9.2478 -9.2319 -9.2315 -4.2831 -4.2821 -4.0110 -3.9948 -3.9422 -3.9323 -3.8221 -3.8173 -3.7025 -3.6942 -3.3911 -3.3791 -2.0470 -2.0443 -1.9850 -1.9823 -1.8761 -1.8720 -1.5351 -1.5348 4.1054 4.1156 4.5123 4.5205 6.2006 6.2090 6.6569 6.6631 k =-0.4013 0.5159 0.1847 ( 5931 PWs) bands (ev): -14.5403 -14.5403 -14.5197 -14.5197 -9.2470 -9.2469 -9.2332 -9.2328 -4.2653 -4.2643 -4.0108 -3.9998 -3.9430 -3.9402 -3.7984 -3.7918 -3.7222 -3.7141 -3.4213 -3.4097 -2.0204 -2.0165 -1.9664 -1.9659 -1.8795 -1.8762 -1.5633 -1.5630 4.1221 4.1321 4.4812 4.4895 6.2270 6.2351 6.6411 6.6472 k =-0.4013 0.5159 0.1989 ( 5937 PWs) bands (ev): -14.5387 -14.5387 -14.5213 -14.5213 -9.2461 -9.2460 -9.2344 -9.2341 -4.2462 -4.2453 -4.0226 -4.0168 -3.9362 -3.9327 -3.7718 -3.7655 -3.7413 -3.7345 -3.4527 -3.4413 -1.9989 -1.9943 -1.9451 -1.9437 -1.8816 -1.8793 -1.5931 -1.5928 4.1416 4.1514 4.4482 4.4566 6.2581 6.2659 6.6195 6.6255 k =-0.4013 0.5159 0.2132 ( 5937 PWs) bands (ev): -14.5370 -14.5370 -14.5230 -14.5230 -9.2452 -9.2450 -9.2357 -9.2354 -4.2261 -4.2252 -4.0420 -4.0388 -3.9238 -3.9173 -3.7659 -3.7556 -3.7429 -3.7326 -3.4849 -3.4737 -1.9820 -1.9777 -1.9249 -1.9224 -1.8776 -1.8766 -1.6244 -1.6240 4.1638 4.1734 4.4140 4.4225 6.2929 6.3004 6.5928 6.5987 k =-0.4013 0.5159 0.2274 ( 5932 PWs) bands (ev): -14.5353 -14.5353 -14.5247 -14.5247 -9.2441 -9.2439 -9.2370 -9.2367 -4.2050 -4.2040 -4.0647 -4.0626 -3.9074 -3.8995 -3.7861 -3.7766 -3.7130 -3.7030 -3.5176 -3.5067 -1.9680 -1.9645 -1.9170 -1.9147 -1.8586 -1.8582 -1.6569 -1.6565 4.1886 4.1981 4.3791 4.3877 6.3305 6.3377 6.5617 6.5677 k =-0.4013 0.5159 0.2416 ( 5929 PWs) bands (ev): -14.5336 -14.5336 -14.5265 -14.5264 -9.2430 -9.2428 -9.2382 -9.2379 -4.1829 -4.1819 -4.0885 -4.0870 -3.8890 -3.8804 -3.8072 -3.7979 -3.6817 -3.6717 -3.5507 -3.5400 -1.9556 -1.9531 -1.9195 -1.9181 -1.8284 -1.8280 -1.6905 -1.6901 4.2160 4.2252 4.3443 4.3530 6.3699 6.3769 6.5270 6.5331 k =-0.4013 0.5159 0.2558 ( 5919 PWs) bands (ev): -14.5318 -14.5318 -14.5282 -14.5282 -9.2419 -9.2417 -9.2395 -9.2392 -4.1600 -4.1590 -4.1126 -4.1114 -3.8694 -3.8605 -3.8283 -3.8190 -3.6496 -3.6395 -3.5838 -3.5733 -1.9445 -1.9429 -1.9257 -1.9253 -1.7946 -1.7941 -1.7248 -1.7244 4.2455 4.2546 4.3102 4.3190 6.4102 6.4169 6.4896 6.4959 k =-0.4013 0.5159 0.2700 ( 5918 PWs) bands (ev): -14.5300 -14.5300 -14.5300 -14.5300 -9.2407 -9.2407 -9.2405 -9.2404 -4.1366 -4.1365 -4.1355 -4.1354 -3.8491 -3.8491 -3.8400 -3.8400 -3.6169 -3.6169 -3.6066 -3.6066 -1.9343 -1.9343 -1.9338 -1.9338 -1.7597 -1.7597 -1.7593 -1.7592 4.2770 4.2771 4.2860 4.2861 6.4504 6.4504 6.4568 6.4569 k =-0.4013 0.5159 0.2700 ( 5918 PWs) bands (ev): -14.5300 -14.5300 -14.5300 -14.5300 -9.2407 -9.2407 -9.2405 -9.2404 -4.1366 -4.1365 -4.1355 -4.1354 -3.8491 -3.8491 -3.8400 -3.8400 -3.6169 -3.6169 -3.6066 -3.6066 -1.9343 -1.9343 -1.9338 -1.9338 -1.7597 -1.7597 -1.7593 -1.7592 4.2770 4.2771 4.2860 4.2861 6.4504 6.4504 6.4568 6.4569 k =-0.4095 0.5053 0.2700 ( 5918 PWs) bands (ev): -14.5296 -14.5296 -14.5296 -14.5295 -9.2350 -9.2350 -9.2348 -9.2348 -4.1489 -4.1488 -4.1479 -4.1478 -3.8520 -3.8520 -3.8433 -3.8433 -3.6046 -3.6045 -3.5947 -3.5947 -1.9555 -1.9555 -1.9550 -1.9550 -1.7624 -1.7623 -1.7620 -1.7619 4.2549 4.2550 4.2633 4.2633 6.4658 6.4658 6.4717 6.4717 k =-0.4177 0.4947 0.2700 ( 5918 PWs) bands (ev): -14.5292 -14.5292 -14.5292 -14.5291 -9.2297 -9.2297 -9.2295 -9.2295 -4.1602 -4.1602 -4.1593 -4.1592 -3.8544 -3.8543 -3.8462 -3.8462 -3.5928 -3.5928 -3.5835 -3.5835 -1.9757 -1.9757 -1.9753 -1.9753 -1.7647 -1.7646 -1.7643 -1.7643 4.2334 4.2334 4.2411 4.2411 6.4825 6.4825 6.4877 6.4878 k =-0.4260 0.4841 0.2700 ( 5926 PWs) bands (ev): -14.5288 -14.5288 -14.5288 -14.5288 -9.2248 -9.2247 -9.2246 -9.2246 -4.1705 -4.1705 -4.1697 -4.1697 -3.8563 -3.8562 -3.8487 -3.8487 -3.5819 -3.5818 -3.5732 -3.5732 -1.9948 -1.9948 -1.9944 -1.9944 -1.7667 -1.7667 -1.7664 -1.7664 4.2127 4.2128 4.2198 4.2198 6.4998 6.4999 6.5045 6.5046 k =-0.4342 0.4736 0.2700 ( 5934 PWs) bands (ev): -14.5285 -14.5285 -14.5285 -14.5285 -9.2202 -9.2202 -9.2201 -9.2201 -4.1798 -4.1798 -4.1791 -4.1790 -3.8577 -3.8577 -3.8509 -3.8508 -3.5718 -3.5717 -3.5639 -3.5638 -2.0124 -2.0124 -2.0121 -2.0121 -1.7685 -1.7685 -1.7683 -1.7682 4.1934 4.1934 4.1997 4.1997 6.5173 6.5173 6.5214 6.5215 k =-0.4424 0.4630 0.2700 ( 5938 PWs) bands (ev): -14.5283 -14.5283 -14.5282 -14.5282 -9.2161 -9.2161 -9.2160 -9.2160 -4.1880 -4.1880 -4.1874 -4.1874 -3.8588 -3.8588 -3.8526 -3.8526 -3.5626 -3.5626 -3.5555 -3.5555 -2.0285 -2.0285 -2.0281 -2.0281 -1.7701 -1.7700 -1.7699 -1.7698 4.1756 4.1756 4.1812 4.1812 6.5343 6.5343 6.5379 6.5379 k =-0.4506 0.4524 0.2700 ( 5936 PWs) bands (ev): -14.5281 -14.5280 -14.5280 -14.5280 -9.2125 -9.2125 -9.2124 -9.2124 -4.1952 -4.1952 -4.1946 -4.1946 -3.8595 -3.8595 -3.8541 -3.8541 -3.5545 -3.5544 -3.5482 -3.5482 -2.0428 -2.0427 -2.0424 -2.0424 -1.7714 -1.7714 -1.7712 -1.7712 4.1597 4.1597 4.1645 4.1645 6.5503 6.5503 6.5533 6.5533 k =-0.4589 0.4418 0.2700 ( 5944 PWs) bands (ev): -14.5279 -14.5279 -14.5279 -14.5278 -9.2094 -9.2094 -9.2093 -9.2093 -4.2013 -4.2013 -4.2008 -4.2008 -3.8600 -3.8599 -3.8554 -3.8553 -3.5474 -3.5474 -3.5421 -3.5421 -2.0551 -2.0551 -2.0548 -2.0548 -1.7725 -1.7725 -1.7724 -1.7724 4.1458 4.1459 4.1498 4.1499 6.5648 6.5648 6.5673 6.5673 k =-0.4671 0.4312 0.2700 ( 5944 PWs) bands (ev): -14.5277 -14.5277 -14.5277 -14.5277 -9.2069 -9.2069 -9.2068 -9.2068 -4.2063 -4.2062 -4.2059 -4.2059 -3.8601 -3.8601 -3.8564 -3.8564 -3.5414 -3.5414 -3.5371 -3.5371 -2.0653 -2.0653 -2.0651 -2.0651 -1.7735 -1.7734 -1.7734 -1.7733 4.1343 4.1343 4.1375 4.1376 6.5773 6.5774 6.5793 6.5793 k =-0.4753 0.4207 0.2700 ( 5952 PWs) bands (ev): -14.5276 -14.5276 -14.5276 -14.5276 -9.2049 -9.2048 -9.2048 -9.2048 -4.2102 -4.2101 -4.2099 -4.2098 -3.8601 -3.8601 -3.8573 -3.8572 -3.5366 -3.5366 -3.5334 -3.5333 -2.0734 -2.0734 -2.0732 -2.0732 -1.7742 -1.7742 -1.7741 -1.7741 4.1252 4.1253 4.1277 4.1277 6.5876 6.5876 6.5890 6.5890 k =-0.4835 0.4101 0.2700 ( 5950 PWs) bands (ev): -14.5276 -14.5275 -14.5275 -14.5275 -9.2034 -9.2034 -9.2034 -9.2034 -4.2129 -4.2129 -4.2127 -4.2127 -3.8599 -3.8599 -3.8580 -3.8580 -3.5330 -3.5330 -3.5308 -3.5308 -2.0792 -2.0792 -2.0791 -2.0791 -1.7747 -1.7747 -1.7746 -1.7746 4.1188 4.1188 4.1204 4.1205 6.5951 6.5952 6.5961 6.5961 k =-0.4918 0.3995 0.2700 ( 5944 PWs) bands (ev): -14.5275 -14.5275 -14.5275 -14.5275 -9.2025 -9.2025 -9.2025 -9.2025 -4.2145 -4.2145 -4.2144 -4.2144 -3.8596 -3.8596 -3.8587 -3.8586 -3.5306 -3.5306 -3.5295 -3.5295 -2.0827 -2.0827 -2.0827 -2.0827 -1.7750 -1.7750 -1.7750 -1.7749 4.1151 4.1151 4.1159 4.1159 6.5999 6.5999 6.6003 6.6004 k =-0.5000 0.3889 0.2700 ( 5936 PWs) bands (ev): -14.5275 -14.5275 -14.5275 -14.5275 -9.2022 -9.2022 -9.2022 -9.2022 -4.2150 -4.2150 -4.2150 -4.2150 -3.8592 -3.8592 -3.8591 -3.8591 -3.5295 -3.5295 -3.5294 -3.5294 -2.0839 -2.0839 -2.0839 -2.0839 -1.7751 -1.7751 -1.7750 -1.7750 4.1141 4.1141 4.1141 4.1141 6.6016 6.6016 6.6016 6.6016 k =-0.5000 0.3889 0.2700 ( 5936 PWs) bands (ev): -14.5275 -14.5275 -14.5275 -14.5275 -9.2022 -9.2022 -9.2022 -9.2022 -4.2150 -4.2150 -4.2150 -4.2150 -3.8592 -3.8592 -3.8591 -3.8591 -3.5295 -3.5295 -3.5294 -3.5294 -2.0839 -2.0839 -2.0839 -2.0839 -1.7751 -1.7751 -1.7750 -1.7750 4.1141 4.1141 4.1141 4.1141 6.6016 6.6016 6.6016 6.6016 k =-0.5000 0.3889 0.2558 ( 5938 PWs) bands (ev): -14.5298 -14.5298 -14.5251 -14.5251 -9.2023 -9.2023 -9.2021 -9.2021 -4.2397 -4.2397 -4.1897 -4.1897 -3.8678 -3.8678 -3.8503 -3.8503 -3.5567 -3.5567 -3.5019 -3.5019 -2.0916 -2.0916 -2.0770 -2.0770 -1.8138 -1.8138 -1.7369 -1.7369 4.1143 4.1143 4.1178 4.1178 6.5761 6.5761 6.6214 6.6214 k =-0.5000 0.3889 0.2416 ( 5954 PWs) bands (ev): -14.5321 -14.5321 -14.5228 -14.5228 -9.2023 -9.2023 -9.2020 -9.2020 -4.2637 -4.2637 -4.1638 -4.1638 -3.8760 -3.8760 -3.8413 -3.8412 -3.5834 -3.5834 -3.4742 -3.4742 -2.1001 -2.1001 -2.0709 -2.0709 -1.8528 -1.8528 -1.6996 -1.6996 4.1183 4.1183 4.1254 4.1254 6.5454 6.5454 6.6348 6.6348 k =-0.5000 0.3889 0.2274 ( 5954 PWs) bands (ev): -14.5344 -14.5344 -14.5205 -14.5205 -9.2024 -9.2024 -9.2019 -9.2019 -4.2867 -4.2867 -4.1375 -4.1375 -3.8837 -3.8837 -3.8323 -3.8323 -3.6092 -3.6092 -3.4467 -3.4467 -2.1092 -2.1092 -2.0657 -2.0657 -1.8918 -1.8918 -1.6634 -1.6634 4.1261 4.1261 4.1367 4.1367 6.5102 6.5103 6.6417 6.6417 k =-0.5000 0.3889 0.2132 ( 5932 PWs) bands (ev): -14.5366 -14.5366 -14.5183 -14.5183 -9.2024 -9.2024 -9.2018 -9.2018 -4.3086 -4.3086 -4.1112 -4.1112 -3.8908 -3.8908 -3.8236 -3.8236 -3.6337 -3.6337 -3.4196 -3.4196 -2.1191 -2.1191 -2.0616 -2.0616 -1.9303 -1.9303 -1.6283 -1.6283 4.1375 4.1375 4.1515 4.1515 6.4714 6.4714 6.6418 6.6418 k =-0.5000 0.3889 0.1989 ( 5924 PWs) bands (ev): -14.5388 -14.5388 -14.5161 -14.5161 -9.2024 -9.2024 -9.2017 -9.2017 -4.3295 -4.3295 -4.0849 -4.0849 -3.8972 -3.8972 -3.8155 -3.8155 -3.6564 -3.6564 -3.3932 -3.3932 -2.1296 -2.1296 -2.0591 -2.0591 -1.9674 -1.9674 -1.5947 -1.5947 4.1523 4.1523 4.1698 4.1698 6.4296 6.4296 6.6354 6.6354 k =-0.5000 0.3889 0.1847 ( 5918 PWs) bands (ev): -14.5409 -14.5409 -14.5140 -14.5140 -9.2025 -9.2025 -9.2015 -9.2015 -4.3493 -4.3493 -4.0593 -4.0593 -3.9026 -3.9026 -3.8087 -3.8087 -3.6768 -3.6768 -3.3676 -3.3676 -2.1408 -2.1408 -2.0599 -2.0599 -2.0009 -2.0009 -1.5627 -1.5627 4.1702 4.1702 4.1911 4.1911 6.3857 6.3857 6.6226 6.6226 k =-0.5000 0.3889 0.1705 ( 5918 PWs) bands (ev): -14.5429 -14.5429 -14.5120 -14.5120 -9.2025 -9.2025 -9.2014 -9.2014 -4.3678 -4.3678 -4.0347 -4.0347 -3.9069 -3.9069 -3.8040 -3.8040 -3.6938 -3.6938 -3.3430 -3.3430 -2.1527 -2.1527 -2.0700 -2.0700 -2.0244 -2.0244 -1.5324 -1.5324 4.1909 4.1909 4.2150 4.2150 6.3404 6.3404 6.6041 6.6041 k =-0.5000 0.3889 0.1563 ( 5914 PWs) bands (ev): -14.5447 -14.5447 -14.5101 -14.5101 -9.2025 -9.2025 -9.2013 -9.2013 -4.3850 -4.3850 -4.0119 -4.0119 -3.9094 -3.9094 -3.8025 -3.8025 -3.7063 -3.7063 -3.3196 -3.3196 -2.1658 -2.1658 -2.0934 -2.0934 -2.0328 -2.0328 -1.5040 -1.5040 4.2139 4.2139 4.2412 4.2412 6.2946 6.2946 6.5805 6.5805 k =-0.5000 0.3889 0.1421 ( 5914 PWs) bands (ev): -14.5465 -14.5465 -14.5083 -14.5083 -9.2025 -9.2025 -9.2012 -9.2012 -4.4008 -4.4008 -3.9923 -3.9923 -3.9093 -3.9093 -3.8049 -3.8049 -3.7134 -3.7134 -3.2977 -3.2977 -2.1807 -2.1807 -2.1209 -2.1209 -2.0343 -2.0343 -1.4776 -1.4776 4.2388 4.2388 4.2692 4.2692 6.2491 6.2491 6.5529 6.5529 k =-0.5000 0.3889 0.1279 ( 5922 PWs) bands (ev): -14.5481 -14.5481 -14.5066 -14.5066 -9.2025 -9.2025 -9.2011 -9.2011 -4.4153 -4.4153 -3.9776 -3.9775 -3.9054 -3.9054 -3.8107 -3.8107 -3.7154 -3.7154 -3.2774 -3.2774 -2.1987 -2.1987 -2.1454 -2.1454 -2.0340 -2.0340 -1.4533 -1.4533 4.2648 4.2648 4.2983 4.2983 6.2044 6.2044 6.5222 6.5222 k =-0.5000 0.3889 0.1137 ( 5924 PWs) bands (ev): -14.5496 -14.5496 -14.5051 -14.5051 -9.2024 -9.2024 -9.2009 -9.2009 -4.4284 -4.4284 -3.9686 -3.9686 -3.8973 -3.8973 -3.8181 -3.8181 -3.7137 -3.7137 -3.2588 -3.2588 -2.2202 -2.2202 -2.1647 -2.1647 -2.0332 -2.0332 -1.4313 -1.4313 4.2914 4.2914 4.3278 4.3278 6.1615 6.1615 6.4896 6.4896 k =-0.5000 0.3889 0.0995 ( 5912 PWs) bands (ev): -14.5510 -14.5510 -14.5037 -14.5037 -9.2024 -9.2024 -9.2008 -9.2008 -4.4399 -4.4399 -3.9645 -3.9645 -3.8873 -3.8873 -3.8246 -3.8246 -3.7100 -3.7100 -3.2421 -3.2421 -2.2436 -2.2436 -2.1792 -2.1792 -2.0324 -2.0324 -1.4117 -1.4117 4.3178 4.3178 4.3570 4.3570 6.1209 6.1209 6.4565 6.4565 k =-0.5000 0.3889 0.0853 ( 5916 PWs) bands (ev): -14.5521 -14.5521 -14.5025 -14.5025 -9.2024 -9.2024 -9.2007 -9.2007 -4.4500 -4.4500 -3.9634 -3.9634 -3.8792 -3.8792 -3.8274 -3.8274 -3.7055 -3.7055 -3.2274 -3.2274 -2.2668 -2.2668 -2.1905 -2.1905 -2.0316 -2.0316 -1.3944 -1.3944 4.3432 4.3432 4.3850 4.3850 6.0836 6.0836 6.4242 6.4242 k =-0.5000 0.3889 0.0711 ( 5922 PWs) bands (ev): -14.5532 -14.5532 -14.5015 -14.5015 -9.2024 -9.2024 -9.2006 -9.2006 -4.4586 -4.4586 -3.9637 -3.9637 -3.8763 -3.8763 -3.8246 -3.8246 -3.7009 -3.7009 -3.2148 -3.2148 -2.2882 -2.2882 -2.1995 -2.1995 -2.0309 -2.0309 -1.3797 -1.3797 4.3667 4.3667 4.4110 4.4110 6.0501 6.0501 6.3939 6.3939 k =-0.5000 0.3889 0.0568 ( 5926 PWs) bands (ev): -14.5540 -14.5540 -14.5007 -14.5007 -9.2024 -9.2024 -9.2006 -9.2006 -4.4657 -4.4657 -3.9646 -3.9646 -3.8777 -3.8777 -3.8176 -3.8176 -3.6967 -3.6967 -3.2044 -3.2044 -2.3066 -2.3066 -2.2067 -2.2067 -2.0304 -2.0304 -1.3676 -1.3676 4.3875 4.3875 4.4339 4.4339 6.0214 6.0214 6.3670 6.3670 k =-0.5000 0.3889 0.0426 ( 5914 PWs) bands (ev): -14.5547 -14.5547 -14.5000 -14.5000 -9.2023 -9.2023 -9.2005 -9.2005 -4.4712 -4.4712 -3.9656 -3.9656 -3.8807 -3.8806 -3.8097 -3.8097 -3.6931 -3.6931 -3.1962 -3.1962 -2.3216 -2.3216 -2.2123 -2.2123 -2.0300 -2.0300 -1.3581 -1.3581 4.4047 4.4047 4.4529 4.4529 5.9981 5.9981 6.3447 6.3447 k =-0.5000 0.3889 0.0284 ( 5926 PWs) bands (ev): -14.5551 -14.5551 -14.4995 -14.4995 -9.2024 -9.2024 -9.2005 -9.2005 -4.4751 -4.4751 -3.9664 -3.9664 -3.8835 -3.8835 -3.8032 -3.8032 -3.6905 -3.6905 -3.1903 -3.1903 -2.3326 -2.3326 -2.2163 -2.2163 -2.0297 -2.0297 -1.3513 -1.3513 4.4177 4.4177 4.4672 4.4672 5.9809 5.9809 6.3279 6.3279 k =-0.5000 0.3889 0.0142 ( 5912 PWs) bands (ev): -14.5554 -14.5554 -14.4992 -14.4992 -9.2024 -9.2024 -9.2004 -9.2004 -4.4775 -4.4775 -3.9670 -3.9670 -3.8854 -3.8854 -3.7989 -3.7989 -3.6889 -3.6889 -3.1867 -3.1867 -2.3393 -2.3393 -2.2188 -2.2188 -2.0295 -2.0295 -1.3472 -1.3472 4.4257 4.4257 4.4761 4.4761 5.9703 5.9703 6.3175 6.3175 k =-0.5000 0.3889 0.0000 ( 5910 PWs) bands (ev): -14.5555 -14.5555 -14.4991 -14.4991 -9.2023 -9.2023 -9.2004 -9.2004 -4.4783 -4.4783 -3.9672 -3.9672 -3.8860 -3.8860 -3.7974 -3.7974 -3.6883 -3.6883 -3.1855 -3.1855 -2.3416 -2.3416 -2.2196 -2.2196 -2.0294 -2.0294 -1.3459 -1.3459 4.4284 4.4284 4.4791 4.4791 5.9667 5.9667 6.3140 6.3140 k = 0.0000 0.0000 0.2700 ( 5938 PWs) bands (ev): -14.6036 -14.6036 -14.6036 -14.6036 -9.4097 -9.4097 -9.4096 -9.4096 -3.8632 -3.8632 -3.8632 -3.8632 -3.3241 -3.3241 -3.3240 -3.3240 -3.1945 -3.1945 -3.1945 -3.1945 -1.9608 -1.9608 -1.9608 -1.9608 -1.7014 -1.7014 -1.7014 -1.7014 4.2094 4.2094 4.2094 4.2094 6.4763 6.4763 6.4764 6.4764 k =-0.0114 0.0088 0.2700 ( 5930 PWs) bands (ev): -14.6035 -14.6035 -14.6035 -14.6035 -9.4095 -9.4094 -9.4094 -9.4094 -3.8647 -3.8647 -3.8624 -3.8623 -3.3308 -3.3307 -3.3192 -3.3191 -3.2004 -3.2004 -3.1894 -3.1894 -1.9625 -1.9625 -1.9596 -1.9596 -1.7028 -1.7028 -1.6999 -1.6999 4.2090 4.2090 4.2107 4.2107 6.4758 6.4758 6.4767 6.4767 k =-0.0227 0.0177 0.2700 ( 5918 PWs) bands (ev): -14.6032 -14.6032 -14.6032 -14.6032 -9.4088 -9.4088 -9.4086 -9.4086 -3.8668 -3.8668 -3.8621 -3.8621 -3.3390 -3.3390 -3.3163 -3.3162 -3.2069 -3.2069 -3.1853 -3.1853 -1.9647 -1.9647 -1.9589 -1.9589 -1.7040 -1.7040 -1.6982 -1.6982 4.2095 4.2095 4.2130 4.2130 6.4751 6.4751 6.4769 6.4769 k =-0.0341 0.0265 0.2700 ( 5910 PWs) bands (ev): -14.6028 -14.6027 -14.6027 -14.6027 -9.4077 -9.4076 -9.4074 -9.4074 -3.8696 -3.8695 -3.8625 -3.8624 -3.3488 -3.3487 -3.3155 -3.3155 -3.2139 -3.2139 -3.1824 -3.1823 -1.9674 -1.9674 -1.9587 -1.9587 -1.7050 -1.7050 -1.6964 -1.6964 4.2109 4.2110 4.2161 4.2162 6.4743 6.4744 6.4770 6.4771 k =-0.0455 0.0354 0.2700 ( 5910 PWs) bands (ev): -14.6021 -14.6021 -14.6020 -14.6020 -9.4061 -9.4061 -9.4058 -9.4058 -3.8729 -3.8729 -3.8635 -3.8634 -3.3598 -3.3597 -3.3170 -3.3170 -3.2212 -3.2211 -3.1807 -3.1807 -1.9707 -1.9706 -1.9591 -1.9591 -1.7057 -1.7057 -1.6944 -1.6943 4.2132 4.2132 4.2201 4.2201 6.4738 6.4739 6.4774 6.4774 k =-0.0568 0.0442 0.2700 ( 5918 PWs) bands (ev): -14.6012 -14.6012 -14.6012 -14.6012 -9.4041 -9.4041 -9.4037 -9.4037 -3.8769 -3.8769 -3.8651 -3.8651 -3.3718 -3.3718 -3.3207 -3.3207 -3.2287 -3.2287 -3.1805 -3.1805 -1.9745 -1.9744 -1.9601 -1.9600 -1.7062 -1.7062 -1.6921 -1.6921 4.2163 4.2163 4.2248 4.2248 6.4738 6.4739 6.4782 6.4782 k =-0.0682 0.0530 0.2700 ( 5912 PWs) bands (ev): -14.6002 -14.6002 -14.6001 -14.6001 -9.4016 -9.4016 -9.4012 -9.4012 -3.8816 -3.8815 -3.8674 -3.8673 -3.3848 -3.3847 -3.3266 -3.3265 -3.2364 -3.2364 -3.1817 -3.1817 -1.9788 -1.9788 -1.9617 -1.9617 -1.7063 -1.7063 -1.6897 -1.6897 4.2200 4.2200 4.2301 4.2301 6.4747 6.4747 6.4798 6.4799 k =-0.0795 0.0619 0.2700 ( 5922 PWs) bands (ev): -14.5990 -14.5990 -14.5989 -14.5989 -9.3987 -9.3987 -9.3982 -9.3982 -3.8868 -3.8868 -3.8703 -3.8702 -3.3985 -3.3985 -3.3343 -3.3342 -3.2446 -3.2446 -3.1846 -3.1845 -1.9838 -1.9838 -1.9640 -1.9640 -1.7061 -1.7061 -1.6870 -1.6870 4.2242 4.2242 4.2358 4.2358 6.4767 6.4767 6.4826 6.4826 k =-0.0909 0.0707 0.2700 ( 5928 PWs) bands (ev): -14.5976 -14.5976 -14.5975 -14.5975 -9.3954 -9.3954 -9.3948 -9.3948 -3.8927 -3.8927 -3.8738 -3.8737 -3.4128 -3.4128 -3.3436 -3.3436 -3.2533 -3.2533 -3.1890 -3.1890 -1.9894 -1.9894 -1.9670 -1.9670 -1.7054 -1.7054 -1.6840 -1.6840 4.2289 4.2289 4.2419 4.2419 6.4802 6.4802 6.4868 6.4868 k =-0.1023 0.0796 0.2700 ( 5926 PWs) bands (ev): -14.5960 -14.5960 -14.5960 -14.5959 -9.3916 -9.3916 -9.3910 -9.3910 -3.8992 -3.8992 -3.8779 -3.8779 -3.4275 -3.4275 -3.3542 -3.3542 -3.2628 -3.2628 -3.1951 -3.1950 -1.9956 -1.9955 -1.9708 -1.9708 -1.7043 -1.7043 -1.6808 -1.6808 4.2338 4.2338 4.2481 4.2481 6.4855 6.4855 6.4927 6.4928 k =-0.1136 0.0884 0.2700 ( 5930 PWs) bands (ev): -14.5943 -14.5943 -14.5942 -14.5942 -9.3875 -9.3875 -9.3868 -9.3868 -3.9064 -3.9063 -3.8827 -3.8827 -3.4425 -3.4425 -3.3658 -3.3657 -3.2732 -3.2732 -3.2028 -3.2027 -2.0023 -2.0023 -1.9753 -1.9753 -1.7027 -1.7027 -1.6774 -1.6774 4.2387 4.2388 4.2543 4.2543 6.4928 6.4929 6.5007 6.5007 k =-0.1250 0.0972 0.2700 ( 5938 PWs) bands (ev): -14.5925 -14.5925 -14.5924 -14.5924 -9.3830 -9.3830 -9.3822 -9.3822 -3.9142 -3.9141 -3.8882 -3.8881 -3.4577 -3.4576 -3.3780 -3.3780 -3.2847 -3.2847 -3.2121 -3.2121 -2.0096 -2.0095 -1.9806 -1.9806 -1.7008 -1.7008 -1.6738 -1.6738 4.2436 4.2436 4.2602 4.2603 6.5025 6.5026 6.5109 6.5110 k =-0.1364 0.1061 0.2700 ( 5928 PWs) bands (ev): -14.5905 -14.5905 -14.5904 -14.5904 -9.3780 -9.3780 -9.3773 -9.3773 -3.9226 -3.9225 -3.8943 -3.8943 -3.4728 -3.4728 -3.3906 -3.3906 -3.2973 -3.2973 -3.2230 -3.2230 -2.0173 -2.0173 -1.9865 -1.9864 -1.6984 -1.6984 -1.6700 -1.6700 4.2482 4.2483 4.2658 4.2658 6.5147 6.5147 6.5236 6.5236 k =-0.1477 0.1149 0.2700 ( 5922 PWs) bands (ev): -14.5884 -14.5884 -14.5883 -14.5882 -9.3728 -9.3728 -9.3720 -9.3719 -3.9316 -3.9315 -3.9011 -3.9011 -3.4878 -3.4878 -3.4035 -3.4034 -3.3110 -3.3110 -3.2355 -3.2354 -2.0254 -2.0254 -1.9929 -1.9929 -1.6958 -1.6958 -1.6662 -1.6662 4.2524 4.2524 4.2708 4.2708 6.5295 6.5295 6.5387 6.5388 k =-0.1591 0.1238 0.2700 ( 5922 PWs) bands (ev): -14.5861 -14.5861 -14.5860 -14.5860 -9.3672 -9.3672 -9.3663 -9.3663 -3.9412 -3.9411 -3.9086 -3.9086 -3.5026 -3.5026 -3.4164 -3.4163 -3.3258 -3.3258 -3.2494 -3.2493 -2.0338 -2.0338 -1.9999 -1.9999 -1.6930 -1.6930 -1.6624 -1.6623 4.2559 4.2560 4.2751 4.2751 6.5469 6.5469 6.5565 6.5565 k =-0.1705 0.1326 0.2700 ( 5922 PWs) bands (ev): -14.5838 -14.5838 -14.5837 -14.5837 -9.3613 -9.3613 -9.3604 -9.3604 -3.9514 -3.9514 -3.9168 -3.9167 -3.5171 -3.5171 -3.4292 -3.4291 -3.3417 -3.3417 -3.2646 -3.2646 -2.0424 -2.0424 -2.0073 -2.0073 -1.6901 -1.6901 -1.6586 -1.6586 4.2587 4.2588 4.2784 4.2784 6.5669 6.5669 6.5767 6.5767 k =-0.1818 0.1414 0.2700 ( 5914 PWs) bands (ev): -14.5814 -14.5814 -14.5812 -14.5812 -9.3551 -9.3551 -9.3542 -9.3542 -3.9622 -3.9621 -3.9257 -3.9256 -3.5312 -3.5312 -3.4418 -3.4417 -3.3585 -3.3584 -3.2811 -3.2810 -2.0512 -2.0511 -2.0149 -2.0149 -1.6872 -1.6872 -1.6551 -1.6551 4.2607 4.2607 4.2807 4.2808 6.5894 6.5894 6.5992 6.5993 k =-0.1932 0.1503 0.2700 ( 5914 PWs) bands (ev): -14.5789 -14.5788 -14.5787 -14.5787 -9.3487 -9.3487 -9.3477 -9.3477 -3.9735 -3.9734 -3.9352 -3.9352 -3.5449 -3.5449 -3.4542 -3.4542 -3.3760 -3.3760 -3.2986 -3.2986 -2.0599 -2.0598 -2.0227 -2.0227 -1.6845 -1.6845 -1.6519 -1.6519 4.2616 4.2616 4.2819 4.2820 6.6141 6.6141 6.6240 6.6240 k =-0.2045 0.1591 0.2700 ( 5926 PWs) bands (ev): -14.5763 -14.5763 -14.5762 -14.5761 -9.3420 -9.3420 -9.3410 -9.3410 -3.9853 -3.9852 -3.9454 -3.9454 -3.5582 -3.5582 -3.4664 -3.4664 -3.3940 -3.3940 -3.3171 -3.3170 -2.0684 -2.0684 -2.0306 -2.0306 -1.6820 -1.6820 -1.6491 -1.6491 4.2615 4.2615 4.2819 4.2820 6.6407 6.6407 6.6505 6.6505 k =-0.2159 0.1680 0.2700 ( 5920 PWs) bands (ev): -14.5737 -14.5736 -14.5735 -14.5735 -9.3351 -9.3351 -9.3341 -9.3341 -3.9975 -3.9974 -3.9563 -3.9562 -3.5712 -3.5712 -3.4787 -3.4787 -3.4121 -3.4121 -3.3362 -3.3362 -2.0768 -2.0768 -2.0383 -2.0383 -1.6799 -1.6799 -1.6468 -1.6468 4.2603 4.2604 4.2807 4.2807 6.6687 6.6687 6.6784 6.6784 k =-0.2273 0.1768 0.2700 ( 5924 PWs) bands (ev): -14.5710 -14.5710 -14.5708 -14.5708 -9.3281 -9.3281 -9.3270 -9.3270 -4.0101 -4.0101 -3.9677 -3.9677 -3.5839 -3.5839 -3.4912 -3.4912 -3.4299 -3.4298 -3.3558 -3.3558 -2.0848 -2.0848 -2.0459 -2.0459 -1.6783 -1.6782 -1.6450 -1.6450 4.2580 4.2581 4.2783 4.2783 6.6975 6.6975 6.7072 6.7072 k =-0.2386 0.1856 0.2700 ( 5912 PWs) bands (ev): -14.5683 -14.5683 -14.5681 -14.5681 -9.3208 -9.3208 -9.3198 -9.3198 -4.0230 -4.0230 -3.9797 -3.9796 -3.5964 -3.5964 -3.5044 -3.5044 -3.4466 -3.4466 -3.3755 -3.3755 -2.0923 -2.0923 -2.0532 -2.0532 -1.6772 -1.6772 -1.6440 -1.6440 4.2547 4.2547 4.2746 4.2747 6.7264 6.7264 6.7362 6.7362 k =-0.2500 0.1945 0.2700 ( 5922 PWs) bands (ev): -14.5656 -14.5655 -14.5654 -14.5654 -9.3135 -9.3135 -9.3124 -9.3124 -4.0362 -4.0362 -3.9921 -3.9920 -3.6091 -3.6091 -3.5188 -3.5188 -3.4618 -3.4617 -3.3952 -3.3952 -2.0994 -2.0993 -2.0601 -2.0601 -1.6768 -1.6768 -1.6437 -1.6437 4.2503 4.2503 4.2698 4.2699 6.7543 6.7543 6.7648 6.7648 k =-0.2614 0.2033 0.2700 ( 5910 PWs) bands (ev): -14.5628 -14.5628 -14.5627 -14.5627 -9.3061 -9.3061 -9.3050 -9.3050 -4.0495 -4.0495 -4.0049 -4.0049 -3.6219 -3.6219 -3.5348 -3.5348 -3.4747 -3.4746 -3.4143 -3.4143 -2.1058 -2.1058 -2.0665 -2.0664 -1.6771 -1.6771 -1.6442 -1.6442 4.2449 4.2450 4.2640 4.2640 6.7800 6.7800 6.7920 6.7920 k =-0.2727 0.2121 0.2700 ( 5898 PWs) bands (ev): -14.5601 -14.5601 -14.5600 -14.5600 -9.2987 -9.2987 -9.2976 -9.2976 -4.0629 -4.0629 -4.0180 -4.0180 -3.6353 -3.6353 -3.5524 -3.5523 -3.4853 -3.4853 -3.4326 -3.4325 -2.1115 -2.1115 -2.0723 -2.0723 -1.6783 -1.6782 -1.6455 -1.6455 4.2387 4.2387 4.2571 4.2572 6.8013 6.8013 6.8161 6.8162 k =-0.2841 0.2210 0.2700 ( 5902 PWs) bands (ev): -14.5575 -14.5574 -14.5573 -14.5573 -9.2913 -9.2913 -9.2902 -9.2902 -4.0762 -4.0762 -4.0313 -4.0313 -3.6494 -3.6494 -3.5711 -3.5711 -3.4940 -3.4940 -3.4496 -3.4496 -2.1164 -2.1164 -2.0775 -2.0775 -1.6802 -1.6802 -1.6478 -1.6477 4.2317 4.2317 4.2495 4.2495 6.8143 6.8143 6.8334 6.8334 k =-0.2955 0.2298 0.2700 ( 5892 PWs) bands (ev): -14.5548 -14.5548 -14.5547 -14.5547 -9.2839 -9.2839 -9.2828 -9.2828 -4.0895 -4.0895 -4.0448 -4.0447 -3.6643 -3.6643 -3.5907 -3.5907 -3.5010 -3.5010 -3.4650 -3.4650 -2.1206 -2.1206 -2.0820 -2.0820 -1.6829 -1.6829 -1.6509 -1.6509 4.2240 4.2241 4.2411 4.2411 6.8145 6.8145 6.8358 6.8358 k =-0.3068 0.2387 0.2700 ( 5880 PWs) bands (ev): -14.5523 -14.5522 -14.5521 -14.5521 -9.2766 -9.2766 -9.2755 -9.2755 -4.1025 -4.1025 -4.0582 -4.0582 -3.6800 -3.6800 -3.6108 -3.6108 -3.5067 -3.5067 -3.4785 -3.4785 -2.1239 -2.1239 -2.0858 -2.0857 -1.6865 -1.6865 -1.6549 -1.6549 4.2159 4.2159 4.2321 4.2322 6.8024 6.8024 6.8220 6.8220 k =-0.3182 0.2475 0.2700 ( 5880 PWs) bands (ev): -14.5497 -14.5497 -14.5496 -14.5496 -9.2694 -9.2694 -9.2683 -9.2683 -4.1152 -4.1152 -4.0717 -4.0716 -3.6964 -3.6964 -3.6312 -3.6312 -3.5115 -3.5114 -3.4901 -3.4900 -2.1263 -2.1263 -2.0888 -2.0888 -1.6909 -1.6909 -1.6598 -1.6598 4.2073 4.2074 4.2227 4.2228 6.7839 6.7839 6.8011 6.8011 k =-0.3295 0.2563 0.2700 ( 5894 PWs) bands (ev): -14.5473 -14.5473 -14.5472 -14.5472 -9.2624 -9.2624 -9.2614 -9.2614 -4.1275 -4.1275 -4.0849 -4.0849 -3.7133 -3.7133 -3.6517 -3.6517 -3.5154 -3.5154 -3.4996 -3.4996 -2.1279 -2.1279 -2.0911 -2.0910 -1.6961 -1.6960 -1.6656 -1.6655 4.1985 4.1986 4.2131 4.2131 6.7634 6.7634 6.7787 6.7788 k =-0.3409 0.2652 0.2700 ( 5898 PWs) bands (ev): -14.5450 -14.5450 -14.5449 -14.5448 -9.2556 -9.2555 -9.2546 -9.2546 -4.1394 -4.1393 -4.0979 -4.0979 -3.7304 -3.7303 -3.6721 -3.6721 -3.5187 -3.5186 -3.5073 -3.5072 -2.1285 -2.1285 -2.0926 -2.0926 -1.7019 -1.7019 -1.6721 -1.6721 4.1896 4.1897 4.2032 4.2033 6.7428 6.7428 6.7568 6.7568 k =-0.3523 0.2740 0.2700 ( 5902 PWs) bands (ev): -14.5428 -14.5427 -14.5426 -14.5426 -9.2490 -9.2490 -9.2481 -9.2480 -4.1506 -4.1506 -4.1106 -4.1106 -3.7473 -3.7473 -3.6923 -3.6923 -3.5215 -3.5214 -3.5132 -3.5131 -2.1283 -2.1283 -2.0934 -2.0934 -1.7084 -1.7084 -1.6794 -1.6793 4.1807 4.1808 4.1934 4.1934 6.7229 6.7229 6.7358 6.7358 k =-0.3636 0.2829 0.2700 ( 5910 PWs) bands (ev): -14.5406 -14.5406 -14.5405 -14.5405 -9.2427 -9.2427 -9.2418 -9.2418 -4.1612 -4.1612 -4.1229 -4.1229 -3.7639 -3.7638 -3.7121 -3.7121 -3.5239 -3.5239 -3.5175 -3.5175 -2.1273 -2.1272 -2.0935 -2.0935 -1.7154 -1.7154 -1.6872 -1.6872 4.1720 4.1720 4.1837 4.1837 6.7044 6.7044 6.7163 6.7163 k =-0.3750 0.2917 0.2700 ( 5906 PWs) bands (ev): -14.5387 -14.5386 -14.5385 -14.5385 -9.2367 -9.2367 -9.2359 -9.2359 -4.1710 -4.1710 -4.1348 -4.1348 -3.7797 -3.7796 -3.7313 -3.7312 -3.5261 -3.5261 -3.5205 -3.5205 -2.1254 -2.1254 -2.0930 -2.0929 -1.7228 -1.7227 -1.6957 -1.6956 4.1635 4.1635 4.1743 4.1743 6.6872 6.6872 6.6982 6.6982 k =-0.3864 0.3005 0.2700 ( 5910 PWs) bands (ev): -14.5368 -14.5368 -14.5367 -14.5367 -9.2311 -9.2311 -9.2304 -9.2304 -4.1800 -4.1800 -4.1461 -4.1460 -3.7945 -3.7945 -3.7496 -3.7496 -3.5279 -3.5279 -3.5226 -3.5226 -2.1228 -2.1228 -2.0919 -2.0919 -1.7304 -1.7304 -1.7045 -1.7044 4.1554 4.1554 4.1652 4.1652 6.6716 6.6716 6.6817 6.6817 k =-0.3977 0.3094 0.2700 ( 5928 PWs) bands (ev): -14.5351 -14.5351 -14.5350 -14.5350 -9.2260 -9.2260 -9.2253 -9.2253 -4.1882 -4.1882 -4.1567 -4.1567 -3.8082 -3.8082 -3.7670 -3.7670 -3.5293 -3.5293 -3.5241 -3.5241 -2.1195 -2.1195 -2.0904 -2.0904 -1.7381 -1.7380 -1.7135 -1.7135 4.1478 4.1478 4.1566 4.1566 6.6576 6.6576 6.6667 6.6667 k =-0.4091 0.3182 0.2700 ( 5924 PWs) bands (ev): -14.5335 -14.5335 -14.5335 -14.5334 -9.2212 -9.2212 -9.2206 -9.2206 -4.1954 -4.1954 -4.1667 -4.1667 -3.8206 -3.8206 -3.7833 -3.7833 -3.5303 -3.5303 -3.5252 -3.5252 -2.1157 -2.1157 -2.0886 -2.0886 -1.7456 -1.7456 -1.7227 -1.7227 4.1408 4.1408 4.1486 4.1486 6.6452 6.6452 6.6534 6.6534 k =-0.4205 0.3271 0.2700 ( 5920 PWs) bands (ev): -14.5322 -14.5321 -14.5321 -14.5321 -9.2169 -9.2169 -9.2163 -9.2163 -4.2016 -4.2016 -4.1759 -4.1759 -3.8315 -3.8315 -3.7983 -3.7983 -3.5309 -3.5308 -3.5260 -3.5260 -2.1115 -2.1115 -2.0867 -2.0867 -1.7528 -1.7528 -1.7317 -1.7317 4.1344 4.1344 4.1413 4.1413 6.6344 6.6344 6.6416 6.6416 k =-0.4318 0.3359 0.2700 ( 5912 PWs) bands (ev): -14.5309 -14.5309 -14.5309 -14.5309 -9.2131 -9.2131 -9.2126 -9.2126 -4.2068 -4.2068 -4.1843 -4.1843 -3.8408 -3.8408 -3.8119 -3.8119 -3.5311 -3.5311 -3.5266 -3.5266 -2.1070 -2.1070 -2.0849 -2.0849 -1.7594 -1.7594 -1.7405 -1.7405 4.1288 4.1288 4.1347 4.1347 6.6251 6.6251 6.6314 6.6314 k =-0.4432 0.3447 0.2700 ( 5916 PWs) bands (ev): -14.5299 -14.5299 -14.5298 -14.5298 -9.2099 -9.2099 -9.2095 -9.2094 -4.2110 -4.2110 -4.1919 -4.1919 -3.8484 -3.8484 -3.8240 -3.8240 -3.5311 -3.5311 -3.5272 -3.5272 -2.1024 -2.1024 -2.0832 -2.0832 -1.7652 -1.7652 -1.7488 -1.7487 4.1240 4.1241 4.1289 4.1289 6.6174 6.6175 6.6227 6.6227 k =-0.4545 0.3536 0.2700 ( 5910 PWs) bands (ev): -14.5290 -14.5290 -14.5290 -14.5290 -9.2072 -9.2072 -9.2068 -9.2068 -4.2140 -4.2140 -4.1985 -4.1985 -3.8543 -3.8542 -3.8345 -3.8345 -3.5310 -3.5309 -3.5277 -3.5276 -2.0978 -2.0978 -2.0820 -2.0819 -1.7700 -1.7699 -1.7563 -1.7563 4.1201 4.1201 4.1240 4.1241 6.6113 6.6113 6.6155 6.6155 k =-0.4659 0.3624 0.2700 ( 5922 PWs) bands (ev): -14.5284 -14.5284 -14.5283 -14.5283 -9.2050 -9.2050 -9.2048 -9.2048 -4.2160 -4.2160 -4.2042 -4.2042 -3.8583 -3.8582 -3.8434 -3.8433 -3.5307 -3.5307 -3.5281 -3.5281 -2.0935 -2.0935 -2.0813 -2.0813 -1.7735 -1.7735 -1.7629 -1.7629 4.1171 4.1172 4.1201 4.1201 6.6066 6.6067 6.6098 6.6098 k =-0.4773 0.3713 0.2700 ( 5932 PWs) bands (ev): -14.5279 -14.5279 -14.5279 -14.5278 -9.2035 -9.2035 -9.2033 -9.2033 -4.2168 -4.2168 -4.2089 -4.2089 -3.8605 -3.8604 -3.8504 -3.8504 -3.5303 -3.5303 -3.5286 -3.5286 -2.0897 -2.0897 -2.0813 -2.0813 -1.7756 -1.7756 -1.7683 -1.7683 4.1151 4.1152 4.1171 4.1171 6.6035 6.6035 6.6056 6.6056 k =-0.4886 0.3801 0.2700 ( 5936 PWs) bands (ev): -14.5276 -14.5276 -14.5276 -14.5276 -9.2025 -9.2025 -9.2025 -9.2025 -4.2165 -4.2165 -4.2125 -4.2125 -3.8608 -3.8607 -3.8557 -3.8557 -3.5299 -3.5299 -3.5290 -3.5290 -2.0864 -2.0864 -2.0822 -2.0822 -1.7761 -1.7761 -1.7725 -1.7724 4.1141 4.1141 4.1151 4.1151 6.6018 6.6018 6.6029 6.6029 k =-0.5000 0.3889 0.2700 ( 5936 PWs) bands (ev): -14.5275 -14.5275 -14.5275 -14.5275 -9.2022 -9.2022 -9.2022 -9.2022 -4.2150 -4.2150 -4.2150 -4.2150 -3.8592 -3.8592 -3.8591 -3.8591 -3.5295 -3.5295 -3.5294 -3.5294 -2.0839 -2.0839 -2.0839 -2.0839 -1.7751 -1.7751 -1.7750 -1.7750 4.1141 4.1141 4.1141 4.1141 6.6016 6.6016 6.6016 6.6016 Writing output data file GeH3Cl.save init_run : 0.84s CPU 0.51s WALL ( 1 calls) electrons : 244.68s CPU 151.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.09s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 244.68s CPU 151.92s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.20s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.50s WALL ( 348 calls) cegterg : 217.72s CPU 135.62s WALL ( 445 calls) Called by sum_band: Called by *egterg: h_psi : 144.42s CPU 82.93s WALL ( 7510 calls) s_psi : 6.56s CPU 3.83s WALL ( 7510 calls) g_psi : 0.39s CPU 0.23s WALL ( 6717 calls) cdiaghg : 60.44s CPU 43.10s WALL ( 7065 calls) cegterg:over : 9.99s CPU 6.13s WALL ( 6717 calls) cegterg:upda : 8.84s CPU 5.89s WALL ( 6717 calls) cegterg:last : 4.33s CPU 2.64s WALL ( 1141 calls) cdiaghg:chol : 3.56s CPU 2.47s WALL ( 7065 calls) cdiaghg:inve : 1.63s CPU 1.23s WALL ( 7065 calls) cdiaghg:para : 3.26s CPU 2.35s WALL ( 14130 calls) Called by h_psi: h_psi:vloc : 127.63s CPU 72.97s WALL ( 7510 calls) h_psi:vnl : 16.44s CPU 9.74s WALL ( 7510 calls) add_vuspsi : 8.77s CPU 5.13s WALL ( 7510 calls) General routines calbec : 7.64s CPU 4.58s WALL ( 7510 calls) fft : 0.06s CPU 0.03s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 120.05s CPU 68.66s WALL ( 558968 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.47s CPU 0.82s WALL ( 696 calls) Parallel routines fft_scatter : 49.88s CPU 29.87s WALL ( 558991 calls) PWSCF : 4m20.68s CPU 3m 2.00s WALL This run was terminated on: 15:45:18 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=