Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./I.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 20 5 1037 956 147 Max 22 21 6 1042 978 160 Sum 767 723 215 37383 34825 5625 bravais-lattice index = 14 lattice parameter (alat) = 8.2169 a.u. unit-cell volume = 1147.9723 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.216889 celldm(2)= 1.000000 celldm(3)= 2.249211 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.391963 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.391963 0.919981 0.000000 ) a(3) = ( 0.000000 0.000000 2.249211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.426055 -0.000000 ) b(2) = ( 0.000000 1.086979 -0.000000 ) b(3) = ( 0.000000 0.000000 0.444600 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0074834 0.0113227 -0.0000000), wk = 0.0028249 k( 3) = ( 0.0149669 0.0226454 -0.0000000), wk = 0.0028249 k( 4) = ( 0.0224503 0.0339681 -0.0000000), wk = 0.0028249 k( 5) = ( 0.0299337 0.0452908 -0.0000000), wk = 0.0028249 k( 6) = ( 0.0374172 0.0566135 -0.0000000), wk = 0.0028249 k( 7) = ( 0.0449006 0.0679362 -0.0000000), wk = 0.0028249 k( 8) = ( 0.0523841 0.0792589 -0.0000000), wk = 0.0028249 k( 9) = ( 0.0598675 0.0905816 -0.0000000), wk = 0.0028249 k( 10) = ( 0.0673509 0.1019043 -0.0000000), wk = 0.0028249 k( 11) = ( 0.0748344 0.1132270 -0.0000000), wk = 0.0028249 k( 12) = ( 0.0823178 0.1245497 -0.0000000), wk = 0.0028249 k( 13) = ( 0.0898012 0.1358724 -0.0000000), wk = 0.0028249 k( 14) = ( 0.0972847 0.1471951 -0.0000000), wk = 0.0028249 k( 15) = ( 0.1047681 0.1585178 -0.0000000), wk = 0.0028249 k( 16) = ( 0.1122516 0.1698405 -0.0000000), wk = 0.0028249 k( 17) = ( 0.1197350 0.1811632 -0.0000000), wk = 0.0028249 k( 18) = ( 0.1272184 0.1924859 -0.0000000), wk = 0.0028249 k( 19) = ( 0.1347019 0.2038085 -0.0000000), wk = 0.0028249 k( 20) = ( 0.1421853 0.2151313 -0.0000000), wk = 0.0028249 k( 21) = ( 0.1496687 0.2264540 -0.0000000), wk = 0.0028249 k( 22) = ( 0.1571522 0.2377766 -0.0000000), wk = 0.0028249 k( 23) = ( 0.1646356 0.2490993 -0.0000000), wk = 0.0028249 k( 24) = ( 0.1721190 0.2604220 -0.0000000), wk = 0.0028249 k( 25) = ( 0.1796025 0.2717447 -0.0000000), wk = 0.0028249 k( 26) = ( 0.1870859 0.2830674 -0.0000000), wk = 0.0028249 k( 27) = ( 0.1945694 0.2943901 -0.0000000), wk = 0.0028249 k( 28) = ( 0.2020528 0.3057128 -0.0000000), wk = 0.0028249 k( 29) = ( 0.2095362 0.3170355 -0.0000000), wk = 0.0028249 k( 30) = ( 0.2170197 0.3283582 -0.0000000), wk = 0.0028249 k( 31) = ( 0.2245031 0.3396809 -0.0000000), wk = 0.0028249 k( 32) = ( 0.2319865 0.3510036 -0.0000000), wk = 0.0028249 k( 33) = ( 0.2394700 0.3623263 -0.0000000), wk = 0.0028249 k( 34) = ( 0.2469534 0.3736490 -0.0000000), wk = 0.0028249 k( 35) = ( 0.2544368 0.3849717 -0.0000000), wk = 0.0028249 k( 36) = ( 0.2619203 0.3962944 -0.0000000), wk = 0.0028249 k( 37) = ( 0.2694037 0.4076171 -0.0000000), wk = 0.0028249 k( 38) = ( 0.2768872 0.4189398 -0.0000000), wk = 0.0028249 k( 39) = ( 0.2843706 0.4302625 -0.0000000), wk = 0.0028249 k( 40) = ( 0.2918540 0.4415852 -0.0000000), wk = 0.0028249 k( 41) = ( 0.2993375 0.4529079 -0.0000000), wk = 0.0028249 k( 42) = ( 0.3068209 0.4642306 -0.0000000), wk = 0.0028249 k( 43) = ( 0.3143044 0.4755533 -0.0000000), wk = 0.0028249 k( 44) = ( 0.3217878 0.4868760 -0.0000000), wk = 0.0028249 k( 45) = ( 0.3292712 0.4981987 -0.0000000), wk = 0.0028249 k( 46) = ( 0.3367547 0.5095214 -0.0000000), wk = 0.0028249 k( 47) = ( 0.3442381 0.5208441 -0.0000000), wk = 0.0028249 k( 48) = ( 0.3517215 0.5321668 -0.0000000), wk = 0.0028249 k( 49) = ( 0.3592050 0.5434895 -0.0000000), wk = 0.0028249 k( 50) = ( 0.3592050 0.5434895 -0.0000000), wk = 0.0028249 k( 51) = ( 0.3453894 0.5434895 -0.0000000), wk = 0.0028249 k( 52) = ( 0.3315738 0.5434895 -0.0000000), wk = 0.0028249 k( 53) = ( 0.3177582 0.5434895 -0.0000000), wk = 0.0028249 k( 54) = ( 0.3039427 0.5434895 -0.0000000), wk = 0.0028249 k( 55) = ( 0.2901271 0.5434895 -0.0000000), wk = 0.0028249 k( 56) = ( 0.2763115 0.5434895 -0.0000000), wk = 0.0028249 k( 57) = ( 0.2624959 0.5434895 -0.0000000), wk = 0.0028249 k( 58) = ( 0.2486804 0.5434895 -0.0000000), wk = 0.0028249 k( 59) = ( 0.2348648 0.5434895 -0.0000000), wk = 0.0028249 k( 60) = ( 0.2210492 0.5434895 -0.0000000), wk = 0.0028249 k( 61) = ( 0.2072336 0.5434895 -0.0000000), wk = 0.0028249 k( 62) = ( 0.1934181 0.5434895 -0.0000000), wk = 0.0028249 k( 63) = ( 0.1796025 0.5434895 -0.0000000), wk = 0.0028249 k( 64) = ( 0.1657869 0.5434895 -0.0000000), wk = 0.0028249 k( 65) = ( 0.1519713 0.5434895 -0.0000000), wk = 0.0028249 k( 66) = ( 0.1381558 0.5434895 -0.0000000), wk = 0.0028249 k( 67) = ( 0.1243402 0.5434895 -0.0000000), wk = 0.0028249 k( 68) = ( 0.1105246 0.5434895 -0.0000000), wk = 0.0028249 k( 69) = ( 0.0967090 0.5434895 -0.0000000), wk = 0.0028249 k( 70) = ( 0.0828934 0.5434895 -0.0000000), wk = 0.0028249 k( 71) = ( 0.0690779 0.5434895 -0.0000000), wk = 0.0028249 k( 72) = ( 0.0552623 0.5434895 -0.0000000), wk = 0.0028249 k( 73) = ( 0.0414467 0.5434895 -0.0000000), wk = 0.0028249 k( 74) = ( 0.0276312 0.5434895 -0.0000000), wk = 0.0028249 k( 75) = ( 0.0138156 0.5434895 -0.0000000), wk = 0.0028249 k( 76) = ( 0.0000000 0.5434895 -0.0000000), wk = 0.0028249 k( 77) = ( 0.0000000 0.5434895 -0.0000000), wk = 0.0028249 k( 78) = ( 0.0000000 0.5434895 0.0130765), wk = 0.0028249 k( 79) = ( 0.0000000 0.5434895 0.0261530), wk = 0.0028249 k( 80) = ( 0.0000000 0.5434895 0.0392294), wk = 0.0028249 k( 81) = ( 0.0000000 0.5434895 0.0523059), wk = 0.0028249 k( 82) = ( 0.0000000 0.5434895 0.0653824), wk = 0.0028249 k( 83) = ( 0.0000000 0.5434895 0.0784589), wk = 0.0028249 k( 84) = ( 0.0000000 0.5434895 0.0915353), wk = 0.0028249 k( 85) = ( 0.0000000 0.5434895 0.1046118), wk = 0.0028249 k( 86) = ( 0.0000000 0.5434895 0.1176883), wk = 0.0028249 k( 87) = ( 0.0000000 0.5434895 0.1307648), wk = 0.0028249 k( 88) = ( 0.0000000 0.5434895 0.1438413), wk = 0.0028249 k( 89) = ( 0.0000000 0.5434895 0.1569177), wk = 0.0028249 k( 90) = ( 0.0000000 0.5434895 0.1699942), wk = 0.0028249 k( 91) = ( 0.0000000 0.5434895 0.1830707), wk = 0.0028249 k( 92) = ( 0.0000000 0.5434895 0.1961472), wk = 0.0028249 k( 93) = ( 0.0000000 0.5434895 0.2092237), wk = 0.0028249 k( 94) = ( 0.0000000 0.5434895 0.2223001), wk = 0.0028249 k( 95) = ( 0.0000000 0.5434895 0.2223001), wk = 0.0028249 k( 96) = ( 0.0138156 0.5434895 0.2223001), wk = 0.0028249 k( 97) = ( 0.0276312 0.5434895 0.2223001), wk = 0.0028249 k( 98) = ( 0.0414467 0.5434895 0.2223001), wk = 0.0028249 k( 99) = ( 0.0552623 0.5434895 0.2223001), wk = 0.0028249 k( 100) = ( 0.0690779 0.5434895 0.2223001), wk = 0.0028249 k( 101) = ( 0.0828934 0.5434895 0.2223001), wk = 0.0028249 k( 102) = ( 0.0967090 0.5434895 0.2223001), wk = 0.0028249 k( 103) = ( 0.1105246 0.5434895 0.2223001), wk = 0.0028249 k( 104) = ( 0.1243402 0.5434895 0.2223001), wk = 0.0028249 k( 105) = ( 0.1381558 0.5434895 0.2223001), wk = 0.0028249 k( 106) = ( 0.1519713 0.5434895 0.2223001), wk = 0.0028249 k( 107) = ( 0.1657869 0.5434895 0.2223001), wk = 0.0028249 k( 108) = ( 0.1796025 0.5434895 0.2223001), wk = 0.0028249 k( 109) = ( 0.1934181 0.5434895 0.2223001), wk = 0.0028249 k( 110) = ( 0.2072336 0.5434895 0.2223001), wk = 0.0028249 k( 111) = ( 0.2210492 0.5434895 0.2223001), wk = 0.0028249 k( 112) = ( 0.2348648 0.5434895 0.2223001), wk = 0.0028249 k( 113) = ( 0.2486804 0.5434895 0.2223001), wk = 0.0028249 k( 114) = ( 0.2624959 0.5434895 0.2223001), wk = 0.0028249 k( 115) = ( 0.2763115 0.5434895 0.2223001), wk = 0.0028249 k( 116) = ( 0.2901271 0.5434895 0.2223001), wk = 0.0028249 k( 117) = ( 0.3039427 0.5434895 0.2223001), wk = 0.0028249 k( 118) = ( 0.3177582 0.5434895 0.2223001), wk = 0.0028249 k( 119) = ( 0.3315738 0.5434895 0.2223001), wk = 0.0028249 k( 120) = ( 0.3453894 0.5434895 0.2223001), wk = 0.0028249 k( 121) = ( 0.3592050 0.5434895 0.2223001), wk = 0.0028249 k( 122) = ( 0.3592050 0.5434895 0.2223001), wk = 0.0028249 k( 123) = ( 0.3517215 0.5321668 0.2223001), wk = 0.0028249 k( 124) = ( 0.3442381 0.5208441 0.2223001), wk = 0.0028249 k( 125) = ( 0.3367547 0.5095214 0.2223001), wk = 0.0028249 k( 126) = ( 0.3292712 0.4981987 0.2223001), wk = 0.0028249 k( 127) = ( 0.3217878 0.4868760 0.2223001), wk = 0.0028249 k( 128) = ( 0.3143044 0.4755533 0.2223001), wk = 0.0028249 k( 129) = ( 0.3068209 0.4642306 0.2223001), wk = 0.0028249 k( 130) = ( 0.2993375 0.4529079 0.2223001), wk = 0.0028249 k( 131) = ( 0.2918540 0.4415852 0.2223001), wk = 0.0028249 k( 132) = ( 0.2843706 0.4302625 0.2223001), wk = 0.0028249 k( 133) = ( 0.2768872 0.4189398 0.2223001), wk = 0.0028249 k( 134) = ( 0.2694037 0.4076171 0.2223001), wk = 0.0028249 k( 135) = ( 0.2619203 0.3962944 0.2223001), wk = 0.0028249 k( 136) = ( 0.2544368 0.3849717 0.2223001), wk = 0.0028249 k( 137) = ( 0.2469534 0.3736490 0.2223001), wk = 0.0028249 k( 138) = ( 0.2394700 0.3623263 0.2223001), wk = 0.0028249 k( 139) = ( 0.2319865 0.3510036 0.2223001), wk = 0.0028249 k( 140) = ( 0.2245031 0.3396809 0.2223001), wk = 0.0028249 k( 141) = ( 0.2170197 0.3283582 0.2223001), wk = 0.0028249 k( 142) = ( 0.2095362 0.3170355 0.2223001), wk = 0.0028249 k( 143) = ( 0.2020528 0.3057128 0.2223001), wk = 0.0028249 k( 144) = ( 0.1945694 0.2943901 0.2223001), wk = 0.0028249 k( 145) = ( 0.1870859 0.2830674 0.2223001), wk = 0.0028249 k( 146) = ( 0.1796025 0.2717447 0.2223001), wk = 0.0028249 k( 147) = ( 0.1721190 0.2604220 0.2223001), wk = 0.0028249 k( 148) = ( 0.1646356 0.2490993 0.2223001), wk = 0.0028249 k( 149) = ( 0.1571522 0.2377766 0.2223001), wk = 0.0028249 k( 150) = ( 0.1496687 0.2264540 0.2223001), wk = 0.0028249 k( 151) = ( 0.1421853 0.2151313 0.2223001), wk = 0.0028249 k( 152) = ( 0.1347019 0.2038085 0.2223001), wk = 0.0028249 k( 153) = ( 0.1272184 0.1924859 0.2223001), wk = 0.0028249 k( 154) = ( 0.1197350 0.1811632 0.2223001), wk = 0.0028249 k( 155) = ( 0.1122516 0.1698405 0.2223001), wk = 0.0028249 k( 156) = ( 0.1047681 0.1585178 0.2223001), wk = 0.0028249 k( 157) = ( 0.0972847 0.1471951 0.2223001), wk = 0.0028249 k( 158) = ( 0.0898012 0.1358724 0.2223001), wk = 0.0028249 k( 159) = ( 0.0823178 0.1245497 0.2223001), wk = 0.0028249 k( 160) = ( 0.0748344 0.1132270 0.2223001), wk = 0.0028249 k( 161) = ( 0.0673509 0.1019043 0.2223001), wk = 0.0028249 k( 162) = ( 0.0598675 0.0905816 0.2223001), wk = 0.0028249 k( 163) = ( 0.0523841 0.0792589 0.2223001), wk = 0.0028249 k( 164) = ( 0.0449006 0.0679362 0.2223001), wk = 0.0028249 k( 165) = ( 0.0374172 0.0566135 0.2223001), wk = 0.0028249 k( 166) = ( 0.0299337 0.0452908 0.2223001), wk = 0.0028249 k( 167) = ( 0.0224503 0.0339681 0.2223001), wk = 0.0028249 k( 168) = ( 0.0149669 0.0226454 0.2223001), wk = 0.0028249 k( 169) = ( 0.0074834 0.0113227 0.2223001), wk = 0.0028249 k( 170) = ( 0.0000000 0.0000000 0.2223001), wk = 0.0028249 k( 171) = ( 0.0000000 0.0000000 0.2223001), wk = 0.0028249 k( 172) = ( 0.0000000 0.0000000 0.2092237), wk = 0.0028249 k( 173) = ( 0.0000000 0.0000000 0.1961472), wk = 0.0028249 k( 174) = ( 0.0000000 0.0000000 0.1830707), wk = 0.0028249 k( 175) = ( 0.0000000 0.0000000 0.1699942), wk = 0.0028249 k( 176) = ( 0.0000000 0.0000000 0.1569177), wk = 0.0028249 k( 177) = ( 0.0000000 0.0000000 0.1438413), wk = 0.0028249 k( 178) = ( 0.0000000 0.0000000 0.1307648), wk = 0.0028249 k( 179) = ( 0.0000000 0.0000000 0.1176883), wk = 0.0028249 k( 180) = ( 0.0000000 0.0000000 0.1046118), wk = 0.0028249 k( 181) = ( 0.0000000 0.0000000 0.0915353), wk = 0.0028249 k( 182) = ( 0.0000000 0.0000000 0.0784589), wk = 0.0028249 k( 183) = ( 0.0000000 0.0000000 0.0653824), wk = 0.0028249 k( 184) = ( 0.0000000 0.0000000 0.0523059), wk = 0.0028249 k( 185) = ( 0.0000000 0.0000000 0.0392294), wk = 0.0028249 k( 186) = ( 0.0000000 0.0000000 0.0261530), wk = 0.0028249 k( 187) = ( 0.0000000 0.0000000 0.0130765), wk = 0.0028249 k( 188) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 189) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 190) = ( -0.0113636 0.0075105 0.0000000), wk = 0.0028249 k( 191) = ( -0.0227273 0.0150210 -0.0000000), wk = 0.0028249 k( 192) = ( -0.0340909 0.0225315 -0.0000000), wk = 0.0028249 k( 193) = ( -0.0454546 0.0300420 0.0000000), wk = 0.0028249 k( 194) = ( -0.0568182 0.0375525 -0.0000000), wk = 0.0028249 k( 195) = ( -0.0681818 0.0450630 -0.0000000), wk = 0.0028249 k( 196) = ( -0.0795455 0.0525735 0.0000000), wk = 0.0028249 k( 197) = ( -0.0909091 0.0600840 -0.0000000), wk = 0.0028249 k( 198) = ( -0.1022727 0.0675945 -0.0000000), wk = 0.0028249 k( 199) = ( -0.1136364 0.0751049 -0.0000000), wk = 0.0028249 k( 200) = ( -0.1250000 0.0826154 0.0000000), wk = 0.0028249 k( 201) = ( -0.1363636 0.0901259 -0.0000000), wk = 0.0028249 k( 202) = ( -0.1477273 0.0976364 0.0000000), wk = 0.0028249 k( 203) = ( -0.1590909 0.1051469 0.0000000), wk = 0.0028249 k( 204) = ( -0.1704546 0.1126574 -0.0000000), wk = 0.0028249 k( 205) = ( -0.1818182 0.1201679 -0.0000000), wk = 0.0028249 k( 206) = ( -0.1931818 0.1276784 0.0000000), wk = 0.0028249 k( 207) = ( -0.2045454 0.1351889 0.0000000), wk = 0.0028249 k( 208) = ( -0.2159091 0.1426994 -0.0000000), wk = 0.0028249 k( 209) = ( -0.2272727 0.1502099 0.0000000), wk = 0.0028249 k( 210) = ( -0.2386364 0.1577204 -0.0000000), wk = 0.0028249 k( 211) = ( -0.2500000 0.1652309 0.0000000), wk = 0.0028249 k( 212) = ( -0.2613636 0.1727414 0.0000000), wk = 0.0028249 k( 213) = ( -0.2727273 0.1802519 0.0000000), wk = 0.0028249 k( 214) = ( -0.2840909 0.1877624 0.0000000), wk = 0.0028249 k( 215) = ( -0.2954545 0.1952729 -0.0000000), wk = 0.0028249 k( 216) = ( -0.3068182 0.2027833 -0.0000000), wk = 0.0028249 k( 217) = ( -0.3181818 0.2102938 0.0000000), wk = 0.0028249 k( 218) = ( -0.3295455 0.2178043 0.0000000), wk = 0.0028249 k( 219) = ( -0.3409091 0.2253148 -0.0000000), wk = 0.0028249 k( 220) = ( -0.3522727 0.2328253 0.0000000), wk = 0.0028249 k( 221) = ( -0.3636364 0.2403358 -0.0000000), wk = 0.0028249 k( 222) = ( -0.3750000 0.2478463 0.0000000), wk = 0.0028249 k( 223) = ( -0.3863636 0.2553568 0.0000000), wk = 0.0028249 k( 224) = ( -0.3977273 0.2628673 -0.0000000), wk = 0.0028249 k( 225) = ( -0.4090909 0.2703778 0.0000000), wk = 0.0028249 k( 226) = ( -0.4204545 0.2778883 0.0000000), wk = 0.0028249 k( 227) = ( -0.4318182 0.2853988 -0.0000000), wk = 0.0028249 k( 228) = ( -0.4431818 0.2929093 0.0000000), wk = 0.0028249 k( 229) = ( -0.4545455 0.3004198 -0.0000000), wk = 0.0028249 k( 230) = ( -0.4659091 0.3079303 -0.0000000), wk = 0.0028249 k( 231) = ( -0.4772727 0.3154408 0.0000000), wk = 0.0028249 k( 232) = ( -0.4886364 0.3229513 -0.0000000), wk = 0.0028249 k( 233) = ( -0.5000000 0.3304618 0.0000000), wk = 0.0028249 k( 234) = ( -0.5000000 0.3304618 0.0000000), wk = 0.0028249 k( 235) = ( -0.4925897 0.3416737 -0.0000000), wk = 0.0028249 k( 236) = ( -0.4851795 0.3528857 -0.0000000), wk = 0.0028249 k( 237) = ( -0.4777692 0.3640977 -0.0000000), wk = 0.0028249 k( 238) = ( -0.4703589 0.3753097 -0.0000000), wk = 0.0028249 k( 239) = ( -0.4629487 0.3865217 -0.0000000), wk = 0.0028249 k( 240) = ( -0.4555384 0.3977337 -0.0000000), wk = 0.0028249 k( 241) = ( -0.4481282 0.4089456 -0.0000000), wk = 0.0028249 k( 242) = ( -0.4407179 0.4201576 -0.0000000), wk = 0.0028249 k( 243) = ( -0.4333076 0.4313696 -0.0000000), wk = 0.0028249 k( 244) = ( -0.4258974 0.4425816 -0.0000000), wk = 0.0028249 k( 245) = ( -0.4184871 0.4537936 -0.0000000), wk = 0.0028249 k( 246) = ( -0.4110768 0.4650056 -0.0000000), wk = 0.0028249 k( 247) = ( -0.4036666 0.4762176 -0.0000000), wk = 0.0028249 k( 248) = ( -0.3962563 0.4874296 -0.0000000), wk = 0.0028249 k( 249) = ( -0.3888460 0.4986415 -0.0000000), wk = 0.0028249 k( 250) = ( -0.3814358 0.5098535 -0.0000000), wk = 0.0028249 k( 251) = ( -0.3740255 0.5210655 -0.0000000), wk = 0.0028249 k( 252) = ( -0.3666152 0.5322775 -0.0000000), wk = 0.0028249 k( 253) = ( -0.3592050 0.5434895 -0.0000000), wk = 0.0028249 k( 254) = ( -0.3592050 0.5434895 -0.0000000), wk = 0.0028249 k( 255) = ( -0.3592050 0.5434895 0.0130765), wk = 0.0028249 k( 256) = ( -0.3592050 0.5434895 0.0261530), wk = 0.0028249 k( 257) = ( -0.3592050 0.5434895 0.0392294), wk = 0.0028249 k( 258) = ( -0.3592050 0.5434895 0.0523059), wk = 0.0028249 k( 259) = ( -0.3592050 0.5434895 0.0653824), wk = 0.0028249 k( 260) = ( -0.3592050 0.5434895 0.0784589), wk = 0.0028249 k( 261) = ( -0.3592050 0.5434895 0.0915353), wk = 0.0028249 k( 262) = ( -0.3592050 0.5434895 0.1046118), wk = 0.0028249 k( 263) = ( -0.3592050 0.5434895 0.1176883), wk = 0.0028249 k( 264) = ( -0.3592050 0.5434895 0.1307648), wk = 0.0028249 k( 265) = ( -0.3592050 0.5434895 0.1438413), wk = 0.0028249 k( 266) = ( -0.3592050 0.5434895 0.1569177), wk = 0.0028249 k( 267) = ( -0.3592050 0.5434895 0.1699942), wk = 0.0028249 k( 268) = ( -0.3592050 0.5434895 0.1830707), wk = 0.0028249 k( 269) = ( -0.3592050 0.5434895 0.1961472), wk = 0.0028249 k( 270) = ( -0.3592050 0.5434895 0.2092237), wk = 0.0028249 k( 271) = ( -0.3592050 0.5434895 0.2223001), wk = 0.0028249 k( 272) = ( -0.3592050 0.5434895 0.2223001), wk = 0.0028249 k( 273) = ( -0.3666152 0.5322775 0.2223001), wk = 0.0028249 k( 274) = ( -0.3740255 0.5210655 0.2223001), wk = 0.0028249 k( 275) = ( -0.3814358 0.5098535 0.2223001), wk = 0.0028249 k( 276) = ( -0.3888460 0.4986415 0.2223001), wk = 0.0028249 k( 277) = ( -0.3962563 0.4874296 0.2223001), wk = 0.0028249 k( 278) = ( -0.4036666 0.4762176 0.2223001), wk = 0.0028249 k( 279) = ( -0.4110768 0.4650056 0.2223001), wk = 0.0028249 k( 280) = ( -0.4184871 0.4537936 0.2223001), wk = 0.0028249 k( 281) = ( -0.4258974 0.4425816 0.2223001), wk = 0.0028249 k( 282) = ( -0.4333076 0.4313696 0.2223001), wk = 0.0028249 k( 283) = ( -0.4407179 0.4201576 0.2223001), wk = 0.0028249 k( 284) = ( -0.4481282 0.4089456 0.2223001), wk = 0.0028249 k( 285) = ( -0.4555384 0.3977337 0.2223001), wk = 0.0028249 k( 286) = ( -0.4629487 0.3865217 0.2223001), wk = 0.0028249 k( 287) = ( -0.4703589 0.3753097 0.2223001), wk = 0.0028249 k( 288) = ( -0.4777692 0.3640977 0.2223001), wk = 0.0028249 k( 289) = ( -0.4851795 0.3528857 0.2223001), wk = 0.0028249 k( 290) = ( -0.4925897 0.3416737 0.2223001), wk = 0.0028249 k( 291) = ( -0.5000000 0.3304618 0.2223001), wk = 0.0028249 k( 292) = ( -0.5000000 0.3304618 0.2223001), wk = 0.0028249 k( 293) = ( -0.5000000 0.3304618 0.2092237), wk = 0.0028249 k( 294) = ( -0.5000000 0.3304618 0.1961472), wk = 0.0028249 k( 295) = ( -0.5000000 0.3304618 0.1830707), wk = 0.0028249 k( 296) = ( -0.5000000 0.3304618 0.1699942), wk = 0.0028249 k( 297) = ( -0.5000000 0.3304618 0.1569177), wk = 0.0028249 k( 298) = ( -0.5000000 0.3304618 0.1438413), wk = 0.0028249 k( 299) = ( -0.5000000 0.3304618 0.1307648), wk = 0.0028249 k( 300) = ( -0.5000000 0.3304618 0.1176883), wk = 0.0028249 k( 301) = ( -0.5000000 0.3304618 0.1046118), wk = 0.0028249 k( 302) = ( -0.5000000 0.3304618 0.0915353), wk = 0.0028249 k( 303) = ( -0.5000000 0.3304618 0.0784589), wk = 0.0028249 k( 304) = ( -0.5000000 0.3304618 0.0653824), wk = 0.0028249 k( 305) = ( -0.5000000 0.3304618 0.0523059), wk = 0.0028249 k( 306) = ( -0.5000000 0.3304618 0.0392294), wk = 0.0028249 k( 307) = ( -0.5000000 0.3304618 0.0261530), wk = 0.0028249 k( 308) = ( -0.5000000 0.3304618 0.0130765), wk = 0.0028249 k( 309) = ( -0.5000000 0.3304618 0.0000000), wk = 0.0028249 k( 310) = ( 0.0000000 0.0000000 0.2223001), wk = 0.0028249 k( 311) = ( -0.0113636 0.0075105 0.2223001), wk = 0.0028249 k( 312) = ( -0.0227273 0.0150210 0.2223001), wk = 0.0028249 k( 313) = ( -0.0340909 0.0225315 0.2223001), wk = 0.0028249 k( 314) = ( -0.0454546 0.0300420 0.2223001), wk = 0.0028249 k( 315) = ( -0.0568182 0.0375525 0.2223001), wk = 0.0028249 k( 316) = ( -0.0681818 0.0450630 0.2223001), wk = 0.0028249 k( 317) = ( -0.0795455 0.0525735 0.2223001), wk = 0.0028249 k( 318) = ( -0.0909091 0.0600840 0.2223001), wk = 0.0028249 k( 319) = ( -0.1022727 0.0675945 0.2223001), wk = 0.0028249 k( 320) = ( -0.1136364 0.0751049 0.2223001), wk = 0.0028249 k( 321) = ( -0.1250000 0.0826154 0.2223001), wk = 0.0028249 k( 322) = ( -0.1363636 0.0901259 0.2223001), wk = 0.0028249 k( 323) = ( -0.1477273 0.0976364 0.2223001), wk = 0.0028249 k( 324) = ( -0.1590909 0.1051469 0.2223001), wk = 0.0028249 k( 325) = ( -0.1704546 0.1126574 0.2223001), wk = 0.0028249 k( 326) = ( -0.1818182 0.1201679 0.2223001), wk = 0.0028249 k( 327) = ( -0.1931818 0.1276784 0.2223001), wk = 0.0028249 k( 328) = ( -0.2045454 0.1351889 0.2223001), wk = 0.0028249 k( 329) = ( -0.2159091 0.1426994 0.2223001), wk = 0.0028249 k( 330) = ( -0.2272727 0.1502099 0.2223001), wk = 0.0028249 k( 331) = ( -0.2386364 0.1577204 0.2223001), wk = 0.0028249 k( 332) = ( -0.2500000 0.1652309 0.2223001), wk = 0.0028249 k( 333) = ( -0.2613636 0.1727414 0.2223001), wk = 0.0028249 k( 334) = ( -0.2727273 0.1802519 0.2223001), wk = 0.0028249 k( 335) = ( -0.2840909 0.1877624 0.2223001), wk = 0.0028249 k( 336) = ( -0.2954545 0.1952729 0.2223001), wk = 0.0028249 k( 337) = ( -0.3068182 0.2027833 0.2223001), wk = 0.0028249 k( 338) = ( -0.3181818 0.2102938 0.2223001), wk = 0.0028249 k( 339) = ( -0.3295455 0.2178043 0.2223001), wk = 0.0028249 k( 340) = ( -0.3409091 0.2253148 0.2223001), wk = 0.0028249 k( 341) = ( -0.3522727 0.2328253 0.2223001), wk = 0.0028249 k( 342) = ( -0.3636364 0.2403358 0.2223001), wk = 0.0028249 k( 343) = ( -0.3750000 0.2478463 0.2223001), wk = 0.0028249 k( 344) = ( -0.3863636 0.2553568 0.2223001), wk = 0.0028249 k( 345) = ( -0.3977273 0.2628673 0.2223001), wk = 0.0028249 k( 346) = ( -0.4090909 0.2703778 0.2223001), wk = 0.0028249 k( 347) = ( -0.4204545 0.2778883 0.2223001), wk = 0.0028249 k( 348) = ( -0.4318182 0.2853988 0.2223001), wk = 0.0028249 k( 349) = ( -0.4431818 0.2929093 0.2223001), wk = 0.0028249 k( 350) = ( -0.4545455 0.3004198 0.2223001), wk = 0.0028249 k( 351) = ( -0.4659091 0.3079303 0.2223001), wk = 0.0028249 k( 352) = ( -0.4772727 0.3154408 0.2223001), wk = 0.0028249 k( 353) = ( -0.4886364 0.3229513 0.2223001), wk = 0.0028249 k( 354) = ( -0.5000000 0.3304618 0.2223001), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0074834 0.0074834 -0.0000000), wk = 0.0028249 k( 3) = ( 0.0149669 0.0149669 -0.0000000), wk = 0.0028249 k( 4) = ( 0.0224503 0.0224503 0.0000000), wk = 0.0028249 k( 5) = ( 0.0299337 0.0299337 -0.0000000), wk = 0.0028249 k( 6) = ( 0.0374172 0.0374172 -0.0000000), wk = 0.0028249 k( 7) = ( 0.0449006 0.0449006 0.0000000), wk = 0.0028249 k( 8) = ( 0.0523841 0.0523841 0.0000000), wk = 0.0028249 k( 9) = ( 0.0598675 0.0598675 0.0000000), wk = 0.0028249 k( 10) = ( 0.0673509 0.0673509 -0.0000000), wk = 0.0028249 k( 11) = ( 0.0748344 0.0748344 0.0000000), wk = 0.0028249 k( 12) = ( 0.0823178 0.0823178 -0.0000000), wk = 0.0028249 k( 13) = ( 0.0898012 0.0898012 0.0000000), wk = 0.0028249 k( 14) = ( 0.0972847 0.0972847 -0.0000000), wk = 0.0028249 k( 15) = ( 0.1047681 0.1047681 0.0000000), wk = 0.0028249 k( 16) = ( 0.1122516 0.1122515 -0.0000000), wk = 0.0028249 k( 17) = ( 0.1197350 0.1197350 -0.0000000), wk = 0.0028249 k( 18) = ( 0.1272184 0.1272184 0.0000000), wk = 0.0028249 k( 19) = ( 0.1347019 0.1347019 -0.0000000), wk = 0.0028249 k( 20) = ( 0.1421853 0.1421853 0.0000000), wk = 0.0028249 k( 21) = ( 0.1496687 0.1496687 0.0000000), wk = 0.0028249 k( 22) = ( 0.1571522 0.1571522 0.0000000), wk = 0.0028249 k( 23) = ( 0.1646356 0.1646356 -0.0000000), wk = 0.0028249 k( 24) = ( 0.1721190 0.1721191 -0.0000000), wk = 0.0028249 k( 25) = ( 0.1796025 0.1796025 0.0000000), wk = 0.0028249 k( 26) = ( 0.1870859 0.1870859 -0.0000000), wk = 0.0028249 k( 27) = ( 0.1945694 0.1945694 -0.0000000), wk = 0.0028249 k( 28) = ( 0.2020528 0.2020528 0.0000000), wk = 0.0028249 k( 29) = ( 0.2095362 0.2095362 -0.0000000), wk = 0.0028249 k( 30) = ( 0.2170197 0.2170197 -0.0000000), wk = 0.0028249 k( 31) = ( 0.2245031 0.2245031 -0.0000000), wk = 0.0028249 k( 32) = ( 0.2319865 0.2319865 0.0000000), wk = 0.0028249 k( 33) = ( 0.2394700 0.2394700 -0.0000000), wk = 0.0028249 k( 34) = ( 0.2469534 0.2469534 -0.0000000), wk = 0.0028249 k( 35) = ( 0.2544368 0.2544368 -0.0000000), wk = 0.0028249 k( 36) = ( 0.2619203 0.2619203 0.0000000), wk = 0.0028249 k( 37) = ( 0.2694037 0.2694037 -0.0000000), wk = 0.0028249 k( 38) = ( 0.2768872 0.2768872 -0.0000000), wk = 0.0028249 k( 39) = ( 0.2843706 0.2843706 0.0000000), wk = 0.0028249 k( 40) = ( 0.2918540 0.2918540 0.0000000), wk = 0.0028249 k( 41) = ( 0.2993375 0.2993375 0.0000000), wk = 0.0028249 k( 42) = ( 0.3068209 0.3068209 0.0000000), wk = 0.0028249 k( 43) = ( 0.3143044 0.3143044 -0.0000000), wk = 0.0028249 k( 44) = ( 0.3217878 0.3217878 -0.0000000), wk = 0.0028249 k( 45) = ( 0.3292712 0.3292712 -0.0000000), wk = 0.0028249 k( 46) = ( 0.3367547 0.3367547 -0.0000000), wk = 0.0028249 k( 47) = ( 0.3442381 0.3442381 -0.0000000), wk = 0.0028249 k( 48) = ( 0.3517215 0.3517215 0.0000000), wk = 0.0028249 k( 49) = ( 0.3592050 0.3592050 -0.0000000), wk = 0.0028249 k( 50) = ( 0.3592050 0.3592050 -0.0000000), wk = 0.0028249 k( 51) = ( 0.3453894 0.3646202 0.0000000), wk = 0.0028249 k( 52) = ( 0.3315738 0.3700354 0.0000000), wk = 0.0028249 k( 53) = ( 0.3177582 0.3754505 -0.0000000), wk = 0.0028249 k( 54) = ( 0.3039427 0.3808657 0.0000000), wk = 0.0028249 k( 55) = ( 0.2901271 0.3862809 0.0000000), wk = 0.0028249 k( 56) = ( 0.2763115 0.3916961 0.0000000), wk = 0.0028249 k( 57) = ( 0.2624959 0.3971113 0.0000000), wk = 0.0028249 k( 58) = ( 0.2486804 0.4025265 0.0000000), wk = 0.0028249 k( 59) = ( 0.2348648 0.4079417 -0.0000000), wk = 0.0028249 k( 60) = ( 0.2210492 0.4133569 -0.0000000), wk = 0.0028249 k( 61) = ( 0.2072336 0.4187721 0.0000000), wk = 0.0028249 k( 62) = ( 0.1934181 0.4241873 -0.0000000), wk = 0.0028249 k( 63) = ( 0.1796025 0.4296025 -0.0000000), wk = 0.0028249 k( 64) = ( 0.1657869 0.4350177 -0.0000000), wk = 0.0028249 k( 65) = ( 0.1519713 0.4404329 0.0000000), wk = 0.0028249 k( 66) = ( 0.1381558 0.4458481 -0.0000000), wk = 0.0028249 k( 67) = ( 0.1243402 0.4512633 0.0000000), wk = 0.0028249 k( 68) = ( 0.1105246 0.4566785 -0.0000000), wk = 0.0028249 k( 69) = ( 0.0967090 0.4620936 -0.0000000), wk = 0.0028249 k( 70) = ( 0.0828934 0.4675088 0.0000000), wk = 0.0028249 k( 71) = ( 0.0690779 0.4729240 -0.0000000), wk = 0.0028249 k( 72) = ( 0.0552623 0.4783392 0.0000000), wk = 0.0028249 k( 73) = ( 0.0414467 0.4837544 -0.0000000), wk = 0.0028249 k( 74) = ( 0.0276312 0.4891696 -0.0000000), wk = 0.0028249 k( 75) = ( 0.0138156 0.4945848 -0.0000000), wk = 0.0028249 k( 76) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 77) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0028249 k( 78) = ( 0.0000000 0.5000000 0.0294118), wk = 0.0028249 k( 79) = ( 0.0000000 0.5000000 0.0588235), wk = 0.0028249 k( 80) = ( 0.0000000 0.5000000 0.0882353), wk = 0.0028249 k( 81) = ( 0.0000000 0.5000000 0.1176471), wk = 0.0028249 k( 82) = ( 0.0000000 0.5000000 0.1470588), wk = 0.0028249 k( 83) = ( 0.0000000 0.5000000 0.1764706), wk = 0.0028249 k( 84) = ( 0.0000000 0.5000000 0.2058823), wk = 0.0028249 k( 85) = ( 0.0000000 0.5000000 0.2352941), wk = 0.0028249 k( 86) = ( 0.0000000 0.5000000 0.2647059), wk = 0.0028249 k( 87) = ( 0.0000000 0.5000000 0.2941177), wk = 0.0028249 k( 88) = ( 0.0000000 0.5000000 0.3235294), wk = 0.0028249 k( 89) = ( 0.0000000 0.5000000 0.3529412), wk = 0.0028249 k( 90) = ( 0.0000000 0.5000000 0.3823529), wk = 0.0028249 k( 91) = ( 0.0000000 0.5000000 0.4117647), wk = 0.0028249 k( 92) = ( 0.0000000 0.5000000 0.4411765), wk = 0.0028249 k( 93) = ( 0.0000000 0.5000000 0.4705882), wk = 0.0028249 k( 94) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028249 k( 95) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0028249 k( 96) = ( 0.0138156 0.4945848 0.5000000), wk = 0.0028249 k( 97) = ( 0.0276312 0.4891696 0.5000000), wk = 0.0028249 k( 98) = ( 0.0414467 0.4837544 0.5000000), wk = 0.0028249 k( 99) = ( 0.0552623 0.4783392 0.5000000), wk = 0.0028249 k( 100) = ( 0.0690779 0.4729240 0.5000000), wk = 0.0028249 k( 101) = ( 0.0828934 0.4675088 0.5000000), wk = 0.0028249 k( 102) = ( 0.0967090 0.4620936 0.5000000), wk = 0.0028249 k( 103) = ( 0.1105246 0.4566785 0.5000000), wk = 0.0028249 k( 104) = ( 0.1243402 0.4512633 0.5000000), wk = 0.0028249 k( 105) = ( 0.1381558 0.4458481 0.5000000), wk = 0.0028249 k( 106) = ( 0.1519713 0.4404329 0.5000000), wk = 0.0028249 k( 107) = ( 0.1657869 0.4350177 0.5000000), wk = 0.0028249 k( 108) = ( 0.1796025 0.4296025 0.5000000), wk = 0.0028249 k( 109) = ( 0.1934181 0.4241873 0.5000000), wk = 0.0028249 k( 110) = ( 0.2072336 0.4187721 0.5000000), wk = 0.0028249 k( 111) = ( 0.2210492 0.4133569 0.5000000), wk = 0.0028249 k( 112) = ( 0.2348648 0.4079417 0.5000000), wk = 0.0028249 k( 113) = ( 0.2486804 0.4025265 0.5000000), wk = 0.0028249 k( 114) = ( 0.2624959 0.3971113 0.5000000), wk = 0.0028249 k( 115) = ( 0.2763115 0.3916961 0.5000000), wk = 0.0028249 k( 116) = ( 0.2901271 0.3862809 0.5000000), wk = 0.0028249 k( 117) = ( 0.3039427 0.3808657 0.5000000), wk = 0.0028249 k( 118) = ( 0.3177582 0.3754505 0.5000000), wk = 0.0028249 k( 119) = ( 0.3315738 0.3700354 0.5000000), wk = 0.0028249 k( 120) = ( 0.3453894 0.3646202 0.5000000), wk = 0.0028249 k( 121) = ( 0.3592050 0.3592050 0.5000000), wk = 0.0028249 k( 122) = ( 0.3592050 0.3592050 0.5000000), wk = 0.0028249 k( 123) = ( 0.3517215 0.3517215 0.5000000), wk = 0.0028249 k( 124) = ( 0.3442381 0.3442381 0.5000000), wk = 0.0028249 k( 125) = ( 0.3367547 0.3367547 0.5000000), wk = 0.0028249 k( 126) = ( 0.3292712 0.3292712 0.5000000), wk = 0.0028249 k( 127) = ( 0.3217878 0.3217878 0.5000000), wk = 0.0028249 k( 128) = ( 0.3143044 0.3143044 0.5000000), wk = 0.0028249 k( 129) = ( 0.3068209 0.3068209 0.5000000), wk = 0.0028249 k( 130) = ( 0.2993375 0.2993375 0.5000000), wk = 0.0028249 k( 131) = ( 0.2918540 0.2918540 0.5000000), wk = 0.0028249 k( 132) = ( 0.2843706 0.2843706 0.5000000), wk = 0.0028249 k( 133) = ( 0.2768872 0.2768872 0.5000000), wk = 0.0028249 k( 134) = ( 0.2694037 0.2694037 0.5000000), wk = 0.0028249 k( 135) = ( 0.2619203 0.2619203 0.5000000), wk = 0.0028249 k( 136) = ( 0.2544368 0.2544368 0.5000000), wk = 0.0028249 k( 137) = ( 0.2469534 0.2469534 0.5000000), wk = 0.0028249 k( 138) = ( 0.2394700 0.2394700 0.5000000), wk = 0.0028249 k( 139) = ( 0.2319865 0.2319865 0.5000000), wk = 0.0028249 k( 140) = ( 0.2245031 0.2245031 0.5000000), wk = 0.0028249 k( 141) = ( 0.2170197 0.2170197 0.5000000), wk = 0.0028249 k( 142) = ( 0.2095362 0.2095362 0.5000000), wk = 0.0028249 k( 143) = ( 0.2020528 0.2020528 0.5000000), wk = 0.0028249 k( 144) = ( 0.1945694 0.1945694 0.5000000), wk = 0.0028249 k( 145) = ( 0.1870859 0.1870859 0.5000000), wk = 0.0028249 k( 146) = ( 0.1796025 0.1796025 0.5000000), wk = 0.0028249 k( 147) = ( 0.1721190 0.1721191 0.5000000), wk = 0.0028249 k( 148) = ( 0.1646356 0.1646356 0.5000000), wk = 0.0028249 k( 149) = ( 0.1571522 0.1571522 0.5000000), wk = 0.0028249 k( 150) = ( 0.1496687 0.1496687 0.5000000), wk = 0.0028249 k( 151) = ( 0.1421853 0.1421853 0.5000000), wk = 0.0028249 k( 152) = ( 0.1347019 0.1347019 0.5000000), wk = 0.0028249 k( 153) = ( 0.1272184 0.1272184 0.5000000), wk = 0.0028249 k( 154) = ( 0.1197350 0.1197350 0.5000000), wk = 0.0028249 k( 155) = ( 0.1122516 0.1122515 0.5000000), wk = 0.0028249 k( 156) = ( 0.1047681 0.1047681 0.5000000), wk = 0.0028249 k( 157) = ( 0.0972847 0.0972847 0.5000000), wk = 0.0028249 k( 158) = ( 0.0898012 0.0898012 0.5000000), wk = 0.0028249 k( 159) = ( 0.0823178 0.0823178 0.5000000), wk = 0.0028249 k( 160) = ( 0.0748344 0.0748344 0.5000000), wk = 0.0028249 k( 161) = ( 0.0673509 0.0673509 0.5000000), wk = 0.0028249 k( 162) = ( 0.0598675 0.0598675 0.5000000), wk = 0.0028249 k( 163) = ( 0.0523841 0.0523841 0.5000000), wk = 0.0028249 k( 164) = ( 0.0449006 0.0449006 0.5000000), wk = 0.0028249 k( 165) = ( 0.0374172 0.0374172 0.5000000), wk = 0.0028249 k( 166) = ( 0.0299337 0.0299337 0.5000000), wk = 0.0028249 k( 167) = ( 0.0224503 0.0224503 0.5000000), wk = 0.0028249 k( 168) = ( 0.0149669 0.0149669 0.5000000), wk = 0.0028249 k( 169) = ( 0.0074834 0.0074834 0.5000000), wk = 0.0028249 k( 170) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 171) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 172) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0028249 k( 173) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0028249 k( 174) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0028249 k( 175) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0028249 k( 176) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0028249 k( 177) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0028249 k( 178) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0028249 k( 179) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0028249 k( 180) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0028249 k( 181) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0028249 k( 182) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0028249 k( 183) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0028249 k( 184) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0028249 k( 185) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0028249 k( 186) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0028249 k( 187) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0028249 k( 188) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 189) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 190) = ( -0.0113636 0.0113636 -0.0000000), wk = 0.0028249 k( 191) = ( -0.0227273 0.0227273 -0.0000000), wk = 0.0028249 k( 192) = ( -0.0340909 0.0340909 -0.0000000), wk = 0.0028249 k( 193) = ( -0.0454546 0.0454545 -0.0000000), wk = 0.0028249 k( 194) = ( -0.0568182 0.0568182 0.0000000), wk = 0.0028249 k( 195) = ( -0.0681818 0.0681818 -0.0000000), wk = 0.0028249 k( 196) = ( -0.0795455 0.0795455 0.0000000), wk = 0.0028249 k( 197) = ( -0.0909091 0.0909091 -0.0000000), wk = 0.0028249 k( 198) = ( -0.1022727 0.1022727 -0.0000000), wk = 0.0028249 k( 199) = ( -0.1136364 0.1136364 0.0000000), wk = 0.0028249 k( 200) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0028249 k( 201) = ( -0.1363636 0.1363636 -0.0000000), wk = 0.0028249 k( 202) = ( -0.1477273 0.1477273 0.0000000), wk = 0.0028249 k( 203) = ( -0.1590909 0.1590909 -0.0000000), wk = 0.0028249 k( 204) = ( -0.1704546 0.1704546 -0.0000000), wk = 0.0028249 k( 205) = ( -0.1818182 0.1818182 -0.0000000), wk = 0.0028249 k( 206) = ( -0.1931818 0.1931818 0.0000000), wk = 0.0028249 k( 207) = ( -0.2045454 0.2045454 0.0000000), wk = 0.0028249 k( 208) = ( -0.2159091 0.2159091 -0.0000000), wk = 0.0028249 k( 209) = ( -0.2272727 0.2272727 0.0000000), wk = 0.0028249 k( 210) = ( -0.2386364 0.2386364 -0.0000000), wk = 0.0028249 k( 211) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0028249 k( 212) = ( -0.2613636 0.2613636 0.0000000), wk = 0.0028249 k( 213) = ( -0.2727273 0.2727273 0.0000000), wk = 0.0028249 k( 214) = ( -0.2840909 0.2840909 -0.0000000), wk = 0.0028249 k( 215) = ( -0.2954545 0.2954545 0.0000000), wk = 0.0028249 k( 216) = ( -0.3068182 0.3068182 0.0000000), wk = 0.0028249 k( 217) = ( -0.3181818 0.3181818 -0.0000000), wk = 0.0028249 k( 218) = ( -0.3295455 0.3295455 -0.0000000), wk = 0.0028249 k( 219) = ( -0.3409091 0.3409091 -0.0000000), wk = 0.0028249 k( 220) = ( -0.3522727 0.3522727 -0.0000000), wk = 0.0028249 k( 221) = ( -0.3636364 0.3636364 -0.0000000), wk = 0.0028249 k( 222) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0028249 k( 223) = ( -0.3863636 0.3863636 0.0000000), wk = 0.0028249 k( 224) = ( -0.3977273 0.3977273 0.0000000), wk = 0.0028249 k( 225) = ( -0.4090909 0.4090909 -0.0000000), wk = 0.0028249 k( 226) = ( -0.4204545 0.4204545 -0.0000000), wk = 0.0028249 k( 227) = ( -0.4318182 0.4318182 -0.0000000), wk = 0.0028249 k( 228) = ( -0.4431818 0.4431818 -0.0000000), wk = 0.0028249 k( 229) = ( -0.4545455 0.4545455 -0.0000000), wk = 0.0028249 k( 230) = ( -0.4659091 0.4659091 -0.0000000), wk = 0.0028249 k( 231) = ( -0.4772727 0.4772727 0.0000000), wk = 0.0028249 k( 232) = ( -0.4886364 0.4886364 -0.0000000), wk = 0.0028249 k( 233) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 234) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 235) = ( -0.4925897 0.5074103 -0.0000000), wk = 0.0028249 k( 236) = ( -0.4851795 0.5148205 -0.0000000), wk = 0.0028249 k( 237) = ( -0.4777692 0.5222308 0.0000000), wk = 0.0028249 k( 238) = ( -0.4703589 0.5296411 0.0000000), wk = 0.0028249 k( 239) = ( -0.4629487 0.5370513 0.0000000), wk = 0.0028249 k( 240) = ( -0.4555384 0.5444616 -0.0000000), wk = 0.0028249 k( 241) = ( -0.4481282 0.5518719 -0.0000000), wk = 0.0028249 k( 242) = ( -0.4407179 0.5592821 -0.0000000), wk = 0.0028249 k( 243) = ( -0.4333076 0.5666924 -0.0000000), wk = 0.0028249 k( 244) = ( -0.4258974 0.5741027 0.0000000), wk = 0.0028249 k( 245) = ( -0.4184871 0.5815129 -0.0000000), wk = 0.0028249 k( 246) = ( -0.4110768 0.5889232 0.0000000), wk = 0.0028249 k( 247) = ( -0.4036666 0.5963334 -0.0000000), wk = 0.0028249 k( 248) = ( -0.3962563 0.6037437 -0.0000000), wk = 0.0028249 k( 249) = ( -0.3888460 0.6111540 0.0000000), wk = 0.0028249 k( 250) = ( -0.3814358 0.6185642 -0.0000000), wk = 0.0028249 k( 251) = ( -0.3740255 0.6259745 0.0000000), wk = 0.0028249 k( 252) = ( -0.3666152 0.6333848 -0.0000000), wk = 0.0028249 k( 253) = ( -0.3592050 0.6407950 0.0000000), wk = 0.0028249 k( 254) = ( -0.3592050 0.6407950 0.0000000), wk = 0.0028249 k( 255) = ( -0.3592050 0.6407950 0.0294118), wk = 0.0028249 k( 256) = ( -0.3592050 0.6407950 0.0588235), wk = 0.0028249 k( 257) = ( -0.3592050 0.6407950 0.0882353), wk = 0.0028249 k( 258) = ( -0.3592050 0.6407950 0.1176471), wk = 0.0028249 k( 259) = ( -0.3592050 0.6407950 0.1470588), wk = 0.0028249 k( 260) = ( -0.3592050 0.6407950 0.1764706), wk = 0.0028249 k( 261) = ( -0.3592050 0.6407950 0.2058823), wk = 0.0028249 k( 262) = ( -0.3592050 0.6407950 0.2352941), wk = 0.0028249 k( 263) = ( -0.3592050 0.6407950 0.2647059), wk = 0.0028249 k( 264) = ( -0.3592050 0.6407950 0.2941177), wk = 0.0028249 k( 265) = ( -0.3592050 0.6407950 0.3235294), wk = 0.0028249 k( 266) = ( -0.3592050 0.6407950 0.3529412), wk = 0.0028249 k( 267) = ( -0.3592050 0.6407950 0.3823529), wk = 0.0028249 k( 268) = ( -0.3592050 0.6407950 0.4117647), wk = 0.0028249 k( 269) = ( -0.3592050 0.6407950 0.4411765), wk = 0.0028249 k( 270) = ( -0.3592050 0.6407950 0.4705882), wk = 0.0028249 k( 271) = ( -0.3592050 0.6407950 0.5000000), wk = 0.0028249 k( 272) = ( -0.3592050 0.6407950 0.5000000), wk = 0.0028249 k( 273) = ( -0.3666152 0.6333848 0.5000000), wk = 0.0028249 k( 274) = ( -0.3740255 0.6259745 0.5000000), wk = 0.0028249 k( 275) = ( -0.3814358 0.6185642 0.5000000), wk = 0.0028249 k( 276) = ( -0.3888460 0.6111540 0.5000000), wk = 0.0028249 k( 277) = ( -0.3962563 0.6037437 0.5000000), wk = 0.0028249 k( 278) = ( -0.4036666 0.5963334 0.5000000), wk = 0.0028249 k( 279) = ( -0.4110768 0.5889232 0.5000000), wk = 0.0028249 k( 280) = ( -0.4184871 0.5815129 0.5000000), wk = 0.0028249 k( 281) = ( -0.4258974 0.5741027 0.5000000), wk = 0.0028249 k( 282) = ( -0.4333076 0.5666924 0.5000000), wk = 0.0028249 k( 283) = ( -0.4407179 0.5592821 0.5000000), wk = 0.0028249 k( 284) = ( -0.4481282 0.5518719 0.5000000), wk = 0.0028249 k( 285) = ( -0.4555384 0.5444616 0.5000000), wk = 0.0028249 k( 286) = ( -0.4629487 0.5370513 0.5000000), wk = 0.0028249 k( 287) = ( -0.4703589 0.5296411 0.5000000), wk = 0.0028249 k( 288) = ( -0.4777692 0.5222308 0.5000000), wk = 0.0028249 k( 289) = ( -0.4851795 0.5148205 0.5000000), wk = 0.0028249 k( 290) = ( -0.4925897 0.5074103 0.5000000), wk = 0.0028249 k( 291) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 292) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 293) = ( -0.5000000 0.5000000 0.4705882), wk = 0.0028249 k( 294) = ( -0.5000000 0.5000000 0.4411765), wk = 0.0028249 k( 295) = ( -0.5000000 0.5000000 0.4117647), wk = 0.0028249 k( 296) = ( -0.5000000 0.5000000 0.3823529), wk = 0.0028249 k( 297) = ( -0.5000000 0.5000000 0.3529412), wk = 0.0028249 k( 298) = ( -0.5000000 0.5000000 0.3235294), wk = 0.0028249 k( 299) = ( -0.5000000 0.5000000 0.2941177), wk = 0.0028249 k( 300) = ( -0.5000000 0.5000000 0.2647059), wk = 0.0028249 k( 301) = ( -0.5000000 0.5000000 0.2352941), wk = 0.0028249 k( 302) = ( -0.5000000 0.5000000 0.2058823), wk = 0.0028249 k( 303) = ( -0.5000000 0.5000000 0.1764706), wk = 0.0028249 k( 304) = ( -0.5000000 0.5000000 0.1470588), wk = 0.0028249 k( 305) = ( -0.5000000 0.5000000 0.1176471), wk = 0.0028249 k( 306) = ( -0.5000000 0.5000000 0.0882353), wk = 0.0028249 k( 307) = ( -0.5000000 0.5000000 0.0588235), wk = 0.0028249 k( 308) = ( -0.5000000 0.5000000 0.0294118), wk = 0.0028249 k( 309) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 310) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 311) = ( -0.0113636 0.0113636 0.5000000), wk = 0.0028249 k( 312) = ( -0.0227273 0.0227273 0.5000000), wk = 0.0028249 k( 313) = ( -0.0340909 0.0340909 0.5000000), wk = 0.0028249 k( 314) = ( -0.0454546 0.0454545 0.5000000), wk = 0.0028249 k( 315) = ( -0.0568182 0.0568182 0.5000000), wk = 0.0028249 k( 316) = ( -0.0681818 0.0681818 0.5000000), wk = 0.0028249 k( 317) = ( -0.0795455 0.0795455 0.5000000), wk = 0.0028249 k( 318) = ( -0.0909091 0.0909091 0.5000000), wk = 0.0028249 k( 319) = ( -0.1022727 0.1022727 0.5000000), wk = 0.0028249 k( 320) = ( -0.1136364 0.1136364 0.5000000), wk = 0.0028249 k( 321) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0028249 k( 322) = ( -0.1363636 0.1363636 0.5000000), wk = 0.0028249 k( 323) = ( -0.1477273 0.1477273 0.5000000), wk = 0.0028249 k( 324) = ( -0.1590909 0.1590909 0.5000000), wk = 0.0028249 k( 325) = ( -0.1704546 0.1704546 0.5000000), wk = 0.0028249 k( 326) = ( -0.1818182 0.1818182 0.5000000), wk = 0.0028249 k( 327) = ( -0.1931818 0.1931818 0.5000000), wk = 0.0028249 k( 328) = ( -0.2045454 0.2045454 0.5000000), wk = 0.0028249 k( 329) = ( -0.2159091 0.2159091 0.5000000), wk = 0.0028249 k( 330) = ( -0.2272727 0.2272727 0.5000000), wk = 0.0028249 k( 331) = ( -0.2386364 0.2386364 0.5000000), wk = 0.0028249 k( 332) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0028249 k( 333) = ( -0.2613636 0.2613636 0.5000000), wk = 0.0028249 k( 334) = ( -0.2727273 0.2727273 0.5000000), wk = 0.0028249 k( 335) = ( -0.2840909 0.2840909 0.5000000), wk = 0.0028249 k( 336) = ( -0.2954545 0.2954545 0.5000000), wk = 0.0028249 k( 337) = ( -0.3068182 0.3068182 0.5000000), wk = 0.0028249 k( 338) = ( -0.3181818 0.3181818 0.5000000), wk = 0.0028249 k( 339) = ( -0.3295455 0.3295455 0.5000000), wk = 0.0028249 k( 340) = ( -0.3409091 0.3409091 0.5000000), wk = 0.0028249 k( 341) = ( -0.3522727 0.3522727 0.5000000), wk = 0.0028249 k( 342) = ( -0.3636364 0.3636364 0.5000000), wk = 0.0028249 k( 343) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0028249 k( 344) = ( -0.3863636 0.3863636 0.5000000), wk = 0.0028249 k( 345) = ( -0.3977273 0.3977273 0.5000000), wk = 0.0028249 k( 346) = ( -0.4090909 0.4090909 0.5000000), wk = 0.0028249 k( 347) = ( -0.4204545 0.4204545 0.5000000), wk = 0.0028249 k( 348) = ( -0.4318182 0.4318182 0.5000000), wk = 0.0028249 k( 349) = ( -0.4431818 0.4431818 0.5000000), wk = 0.0028249 k( 350) = ( -0.4545455 0.4545455 0.5000000), wk = 0.0028249 k( 351) = ( -0.4659091 0.4659091 0.5000000), wk = 0.0028249 k( 352) = ( -0.4772727 0.4772727 0.5000000), wk = 0.0028249 k( 353) = ( -0.4886364 0.4886364 0.5000000), wk = 0.0028249 k( 354) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0028249 Dense grid: 37383 G-vectors FFT dimensions: ( 36, 36, 75) Smooth grid: 34825 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 248, 36) NL pseudopotentials 0.26 Mb ( 124, 136) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1039) G-vector shells 0.00 Mb ( 530) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 248, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) The potential is recalculated from file : ./I.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.0 secs Computing kpt #: 10 total cpu time spent up to now is 4.3 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.3 secs Computing kpt #: 15 total cpu time spent up to now is 5.5 secs Computing kpt #: 16 total cpu time spent up to now is 5.8 secs Computing kpt #: 17 total cpu time spent up to now is 6.0 secs Computing kpt #: 18 total cpu time spent up to now is 6.3 secs Computing kpt #: 19 total cpu time spent up to now is 6.5 secs Computing kpt #: 20 total cpu time spent up to now is 6.8 secs Computing kpt #: 21 total cpu time spent up to now is 7.1 secs Computing kpt #: 22 total cpu time spent up to now is 7.6 secs Computing kpt #: 23 total cpu time spent up to now is 7.9 secs Computing kpt #: 24 total cpu time spent up to now is 8.2 secs Computing kpt #: 25 total cpu time spent up to now is 8.5 secs Computing kpt #: 26 total cpu time spent up to now is 8.8 secs Computing kpt #: 27 total cpu time spent up to now is 9.1 secs Computing kpt #: 28 total cpu time spent up to now is 9.4 secs Computing kpt #: 29 total cpu time spent up to now is 9.7 secs Computing kpt #: 30 total cpu time spent up to now is 10.0 secs Computing kpt #: 31 total cpu time spent up to now is 10.4 secs Computing kpt #: 32 total cpu time spent up to now is 10.7 secs Computing kpt #: 33 total cpu time spent up to now is 11.1 secs Computing kpt #: 34 total cpu time spent up to now is 11.4 secs Computing kpt #: 35 total cpu time spent up to now is 11.8 secs Computing kpt #: 36 total cpu time spent up to now is 12.2 secs Computing kpt #: 37 total cpu time spent up to now is 12.5 secs Computing kpt #: 38 total cpu time spent up to now is 12.8 secs Computing kpt #: 39 total cpu time spent up to now is 13.1 secs Computing kpt #: 40 total cpu time spent up to now is 13.3 secs Computing kpt #: 41 total cpu time spent up to now is 13.6 secs Computing kpt #: 42 total cpu time spent up to now is 13.8 secs Computing kpt #: 43 total cpu time spent up to now is 14.1 secs Computing kpt #: 44 total cpu time spent up to now is 14.3 secs Computing kpt #: 45 total cpu time spent up to now is 14.5 secs Computing kpt #: 46 total cpu time spent up to now is 14.8 secs Computing kpt #: 47 total cpu time spent up to now is 15.0 secs Computing kpt #: 48 total cpu time spent up to now is 15.2 secs Computing kpt #: 49 total cpu time spent up to now is 15.4 secs Computing kpt #: 50 total cpu time spent up to now is 15.6 secs Computing kpt #: 51 total cpu time spent up to now is 15.8 secs Computing kpt #: 52 total cpu time spent up to now is 16.1 secs Computing kpt #: 53 total cpu time spent up to now is 16.3 secs Computing kpt #: 54 total cpu time spent up to now is 16.6 secs Computing kpt #: 55 total cpu time spent up to now is 16.8 secs Computing kpt #: 56 total cpu time spent up to now is 17.1 secs Computing kpt #: 57 total cpu time spent up to now is 17.4 secs Computing kpt #: 58 total cpu time spent up to now is 17.7 secs Computing kpt #: 59 total cpu time spent up to now is 18.0 secs Computing kpt #: 60 total cpu time spent up to now is 18.3 secs Computing kpt #: 61 total cpu time spent up to now is 18.5 secs Computing kpt #: 62 total cpu time spent up to now is 18.8 secs Computing kpt #: 63 total cpu time spent up to now is 19.0 secs Computing kpt #: 64 total cpu time spent up to now is 19.3 secs Computing kpt #: 65 total cpu time spent up to now is 19.5 secs Computing kpt #: 66 total cpu time spent up to now is 19.7 secs Computing kpt #: 67 total cpu time spent up to now is 19.9 secs Computing kpt #: 68 total cpu time spent up to now is 20.1 secs Computing kpt #: 69 total cpu time spent up to now is 20.3 secs Computing kpt #: 70 total cpu time spent up to now is 20.5 secs Computing kpt #: 71 total cpu time spent up to now is 20.7 secs Computing kpt #: 72 total cpu time spent up to now is 20.9 secs Computing kpt #: 73 total cpu time spent up to now is 21.1 secs Computing kpt #: 74 total cpu time spent up to now is 21.3 secs Computing kpt #: 75 total cpu time spent up to now is 21.5 secs Computing kpt #: 76 total cpu time spent up to now is 21.7 secs Computing kpt #: 77 total cpu time spent up to now is 21.9 secs Computing kpt #: 78 total cpu time spent up to now is 22.1 secs Computing kpt #: 79 total cpu time spent up to now is 22.3 secs Computing kpt #: 80 total cpu time spent up to now is 22.6 secs Computing kpt #: 81 total cpu time spent up to now is 22.8 secs Computing kpt #: 82 total cpu time spent up to now is 23.0 secs Computing kpt #: 83 total cpu time spent up to now is 23.2 secs Computing kpt #: 84 total cpu time spent up to now is 23.4 secs Computing kpt #: 85 total cpu time spent up to now is 23.6 secs Computing kpt #: 86 total cpu time spent up to now is 23.8 secs Computing kpt #: 87 total cpu time spent up to now is 24.0 secs Computing kpt #: 88 total cpu time spent up to now is 24.2 secs Computing kpt #: 89 total cpu time spent up to now is 24.4 secs Computing kpt #: 90 total cpu time spent up to now is 24.6 secs Computing kpt #: 91 total cpu time spent up to now is 24.8 secs Computing kpt #: 92 total cpu time spent up to now is 25.0 secs Computing kpt #: 93 total cpu time spent up to now is 25.2 secs Computing kpt #: 94 total cpu time spent up to now is 25.4 secs Computing kpt #: 95 total cpu time spent up to now is 25.6 secs Computing kpt #: 96 total cpu time spent up to now is 25.8 secs Computing kpt #: 97 total cpu time spent up to now is 26.0 secs Computing kpt #: 98 total cpu time spent up to now is 26.2 secs Computing kpt #: 99 total cpu time spent up to now is 26.5 secs Computing kpt #: 100 total cpu time spent up to now is 26.7 secs Computing kpt #: 101 total cpu time spent up to now is 26.9 secs Computing kpt #: 102 total cpu time spent up to now is 27.1 secs Computing kpt #: 103 total cpu time spent up to now is 27.3 secs Computing kpt #: 104 total cpu time spent up to now is 27.5 secs Computing kpt #: 105 total cpu time spent up to now is 27.7 secs Computing kpt #: 106 total cpu time spent up to now is 28.0 secs Computing kpt #: 107 total cpu time spent up to now is 28.2 secs Computing kpt #: 108 total cpu time spent up to now is 28.5 secs Computing kpt #: 109 total cpu time spent up to now is 28.7 secs Computing kpt #: 110 total cpu time spent up to now is 29.0 secs Computing kpt #: 111 total cpu time spent up to now is 29.2 secs Computing kpt #: 112 total cpu time spent up to now is 29.5 secs Computing kpt #: 113 total cpu time spent up to now is 29.7 secs Computing kpt #: 114 total cpu time spent up to now is 30.0 secs Computing kpt #: 115 total cpu time spent up to now is 30.2 secs Computing kpt #: 116 total cpu time spent up to now is 30.5 secs Computing kpt #: 117 total cpu time spent up to now is 30.8 secs Computing kpt #: 118 total cpu time spent up to now is 31.1 secs Computing kpt #: 119 total cpu time spent up to now is 31.4 secs Computing kpt #: 120 total cpu time spent up to now is 31.7 secs Computing kpt #: 121 total cpu time spent up to now is 32.0 secs Computing kpt #: 122 total cpu time spent up to now is 32.3 secs Computing kpt #: 123 total cpu time spent up to now is 32.6 secs Computing kpt #: 124 total cpu time spent up to now is 32.9 secs Computing kpt #: 125 total cpu time spent up to now is 33.2 secs Computing kpt #: 126 total cpu time spent up to now is 33.5 secs Computing kpt #: 127 total cpu time spent up to now is 33.7 secs Computing kpt #: 128 total cpu time spent up to now is 34.0 secs Computing kpt #: 129 total cpu time spent up to now is 34.2 secs Computing kpt #: 130 total cpu time spent up to now is 34.5 secs Computing kpt #: 131 total cpu time spent up to now is 34.7 secs Computing kpt #: 132 total cpu time spent up to now is 34.9 secs Computing kpt #: 133 total cpu time spent up to now is 35.2 secs Computing kpt #: 134 total cpu time spent up to now is 35.4 secs Computing kpt #: 135 total cpu time spent up to now is 35.7 secs Computing kpt #: 136 total cpu time spent up to now is 36.0 secs Computing kpt #: 137 total cpu time spent up to now is 36.2 secs Computing kpt #: 138 total cpu time spent up to now is 36.5 secs Computing kpt #: 139 total cpu time spent up to now is 36.8 secs Computing kpt #: 140 total cpu time spent up to now is 37.1 secs Computing kpt #: 141 total cpu time spent up to now is 37.5 secs Computing kpt #: 142 total cpu time spent up to now is 37.9 secs Computing kpt #: 143 total cpu time spent up to now is 38.3 secs Computing kpt #: 144 total cpu time spent up to now is 38.6 secs Computing kpt #: 145 total cpu time spent up to now is 38.9 secs Computing kpt #: 146 total cpu time spent up to now is 39.2 secs Computing kpt #: 147 total cpu time spent up to now is 39.5 secs Computing kpt #: 148 total cpu time spent up to now is 39.7 secs Computing kpt #: 149 total cpu time spent up to now is 40.0 secs Computing kpt #: 150 total cpu time spent up to now is 40.2 secs Computing kpt #: 151 total cpu time spent up to now is 40.4 secs Computing kpt #: 152 total cpu time spent up to now is 40.7 secs Computing kpt #: 153 total cpu time spent up to now is 40.9 secs Computing kpt #: 154 total cpu time spent up to now is 41.2 secs Computing kpt #: 155 total cpu time spent up to now is 41.4 secs Computing kpt #: 156 total cpu time spent up to now is 41.6 secs Computing kpt #: 157 total cpu time spent up to now is 41.8 secs Computing kpt #: 158 total cpu time spent up to now is 42.0 secs Computing kpt #: 159 total cpu time spent up to now is 42.6 secs Computing kpt #: 160 total cpu time spent up to now is 42.8 secs Computing kpt #: 161 total cpu time spent up to now is 43.0 secs Computing kpt #: 162 total cpu time spent up to now is 43.2 secs Computing kpt #: 163 total cpu time spent up to now is 43.5 secs Computing kpt #: 164 total cpu time spent up to now is 43.8 secs Computing kpt #: 165 total cpu time spent up to now is 44.0 secs Computing kpt #: 166 total cpu time spent up to now is 44.3 secs Computing kpt #: 167 total cpu time spent up to now is 44.5 secs Computing kpt #: 168 total cpu time spent up to now is 44.8 secs Computing kpt #: 169 total cpu time spent up to now is 45.0 secs Computing kpt #: 170 total cpu time spent up to now is 45.3 secs Computing kpt #: 171 total cpu time spent up to now is 45.5 secs Computing kpt #: 172 total cpu time spent up to now is 45.8 secs Computing kpt #: 173 total cpu time spent up to now is 46.0 secs Computing kpt #: 174 total cpu time spent up to now is 46.2 secs Computing kpt #: 175 total cpu time spent up to now is 46.5 secs Computing kpt #: 176 total cpu time spent up to now is 46.8 secs Computing kpt #: 177 total cpu time spent up to now is 47.0 secs Computing kpt #: 178 total cpu time spent up to now is 47.3 secs Computing kpt #: 179 total cpu time spent up to now is 47.6 secs Computing kpt #: 180 total cpu time spent up to now is 47.8 secs Computing kpt #: 181 total cpu time spent up to now is 48.1 secs Computing kpt #: 182 total cpu time spent up to now is 48.4 secs Computing kpt #: 183 total cpu time spent up to now is 48.6 secs Computing kpt #: 184 total cpu time spent up to now is 48.9 secs Computing kpt #: 185 total cpu time spent up to now is 49.2 secs Computing kpt #: 186 total cpu time spent up to now is 49.4 secs Computing kpt #: 187 total cpu time spent up to now is 49.7 secs Computing kpt #: 188 total cpu time spent up to now is 49.9 secs Computing kpt #: 189 total cpu time spent up to now is 50.2 secs Computing kpt #: 190 total cpu time spent up to now is 50.4 secs Computing kpt #: 191 total cpu time spent up to now is 50.7 secs Computing kpt #: 192 total cpu time spent up to now is 50.9 secs Computing kpt #: 193 total cpu time spent up to now is 51.2 secs Computing kpt #: 194 total cpu time spent up to now is 51.5 secs Computing kpt #: 195 total cpu time spent up to now is 51.7 secs Computing kpt #: 196 total cpu time spent up to now is 52.0 secs Computing kpt #: 197 total cpu time spent up to now is 52.2 secs Computing kpt #: 198 total cpu time spent up to now is 52.5 secs Computing kpt #: 199 total cpu time spent up to now is 52.7 secs Computing kpt #: 200 total cpu time spent up to now is 53.0 secs Computing kpt #: 201 total cpu time spent up to now is 53.2 secs Computing kpt #: 202 total cpu time spent up to now is 53.5 secs Computing kpt #: 203 total cpu time spent up to now is 53.7 secs Computing kpt #: 204 total cpu time spent up to now is 54.0 secs Computing kpt #: 205 total cpu time spent up to now is 54.2 secs Computing kpt #: 206 total cpu time spent up to now is 54.5 secs Computing kpt #: 207 total cpu time spent up to now is 54.7 secs Computing kpt #: 208 total cpu time spent up to now is 55.0 secs Computing kpt #: 209 total cpu time spent up to now is 55.2 secs Computing kpt #: 210 total cpu time spent up to now is 55.5 secs Computing kpt #: 211 total cpu time spent up to now is 55.8 secs Computing kpt #: 212 total cpu time spent up to now is 56.0 secs Computing kpt #: 213 total cpu time spent up to now is 56.3 secs Computing kpt #: 214 total cpu time spent up to now is 56.6 secs Computing kpt #: 215 total cpu time spent up to now is 56.8 secs Computing kpt #: 216 total cpu time spent up to now is 57.1 secs Computing kpt #: 217 total cpu time spent up to now is 57.3 secs Computing kpt #: 218 total cpu time spent up to now is 57.6 secs Computing kpt #: 219 total cpu time spent up to now is 57.8 secs Computing kpt #: 220 total cpu time spent up to now is 58.1 secs Computing kpt #: 221 total cpu time spent up to now is 58.3 secs Computing kpt #: 222 total cpu time spent up to now is 58.6 secs Computing kpt #: 223 total cpu time spent up to now is 58.8 secs Computing kpt #: 224 total cpu time spent up to now is 59.0 secs Computing kpt #: 225 total cpu time spent up to now is 59.2 secs Computing kpt #: 226 total cpu time spent up to now is 59.5 secs Computing kpt #: 227 total cpu time spent up to now is 59.7 secs Computing kpt #: 228 total cpu time spent up to now is 60.0 secs Computing kpt #: 229 total cpu time spent up to now is 60.2 secs Computing kpt #: 230 total cpu time spent up to now is 60.4 secs Computing kpt #: 231 total cpu time spent up to now is 60.7 secs Computing kpt #: 232 total cpu time spent up to now is 60.9 secs Computing kpt #: 233 total cpu time spent up to now is 61.2 secs Computing kpt #: 234 total cpu time spent up to now is 61.4 secs Computing kpt #: 235 total cpu time spent up to now is 61.7 secs Computing kpt #: 236 total cpu time spent up to now is 61.9 secs Computing kpt #: 237 total cpu time spent up to now is 62.2 secs Computing kpt #: 238 total cpu time spent up to now is 62.4 secs Computing kpt #: 239 total cpu time spent up to now is 62.7 secs Computing kpt #: 240 total cpu time spent up to now is 63.0 secs Computing kpt #: 241 total cpu time spent up to now is 63.2 secs Computing kpt #: 242 total cpu time spent up to now is 63.5 secs Computing kpt #: 243 total cpu time spent up to now is 63.7 secs Computing kpt #: 244 total cpu time spent up to now is 64.0 secs Computing kpt #: 245 total cpu time spent up to now is 64.2 secs Computing kpt #: 246 total cpu time spent up to now is 64.5 secs Computing kpt #: 247 total cpu time spent up to now is 64.7 secs Computing kpt #: 248 total cpu time spent up to now is 65.0 secs Computing kpt #: 249 total cpu time spent up to now is 65.2 secs Computing kpt #: 250 total cpu time spent up to now is 65.5 secs Computing kpt #: 251 total cpu time spent up to now is 65.7 secs Computing kpt #: 252 total cpu time spent up to now is 66.0 secs Computing kpt #: 253 total cpu time spent up to now is 66.2 secs Computing kpt #: 254 total cpu time spent up to now is 66.5 secs Computing kpt #: 255 total cpu time spent up to now is 66.7 secs Computing kpt #: 256 total cpu time spent up to now is 66.9 secs Computing kpt #: 257 total cpu time spent up to now is 67.1 secs Computing kpt #: 258 total cpu time spent up to now is 67.3 secs Computing kpt #: 259 total cpu time spent up to now is 67.6 secs Computing kpt #: 260 total cpu time spent up to now is 67.8 secs Computing kpt #: 261 total cpu time spent up to now is 68.0 secs Computing kpt #: 262 total cpu time spent up to now is 68.3 secs Computing kpt #: 263 total cpu time spent up to now is 68.5 secs Computing kpt #: 264 total cpu time spent up to now is 68.8 secs Computing kpt #: 265 total cpu time spent up to now is 69.1 secs Computing kpt #: 266 total cpu time spent up to now is 69.3 secs Computing kpt #: 267 total cpu time spent up to now is 69.7 secs Computing kpt #: 268 total cpu time spent up to now is 70.0 secs Computing kpt #: 269 total cpu time spent up to now is 70.3 secs Computing kpt #: 270 total cpu time spent up to now is 70.6 secs Computing kpt #: 271 total cpu time spent up to now is 71.0 secs Computing kpt #: 272 total cpu time spent up to now is 71.3 secs Computing kpt #: 273 total cpu time spent up to now is 71.6 secs Computing kpt #: 274 total cpu time spent up to now is 71.8 secs Computing kpt #: 275 total cpu time spent up to now is 72.1 secs Computing kpt #: 276 total cpu time spent up to now is 72.4 secs Computing kpt #: 277 total cpu time spent up to now is 72.6 secs Computing kpt #: 278 total cpu time spent up to now is 72.8 secs Computing kpt #: 279 total cpu time spent up to now is 73.1 secs Computing kpt #: 280 total cpu time spent up to now is 73.3 secs Computing kpt #: 281 total cpu time spent up to now is 73.5 secs Computing kpt #: 282 total cpu time spent up to now is 73.8 secs Computing kpt #: 283 total cpu time spent up to now is 74.0 secs Computing kpt #: 284 total cpu time spent up to now is 74.2 secs Computing kpt #: 285 total cpu time spent up to now is 74.4 secs Computing kpt #: 286 total cpu time spent up to now is 74.6 secs Computing kpt #: 287 total cpu time spent up to now is 74.8 secs Computing kpt #: 288 total cpu time spent up to now is 75.0 secs Computing kpt #: 289 total cpu time spent up to now is 75.2 secs Computing kpt #: 290 total cpu time spent up to now is 75.4 secs Computing kpt #: 291 total cpu time spent up to now is 75.7 secs Computing kpt #: 292 total cpu time spent up to now is 75.9 secs Computing kpt #: 293 total cpu time spent up to now is 76.1 secs Computing kpt #: 294 total cpu time spent up to now is 76.3 secs Computing kpt #: 295 total cpu time spent up to now is 76.5 secs Computing kpt #: 296 total cpu time spent up to now is 76.7 secs Computing kpt #: 297 total cpu time spent up to now is 77.0 secs Computing kpt #: 298 total cpu time spent up to now is 77.2 secs Computing kpt #: 299 total cpu time spent up to now is 77.4 secs Computing kpt #: 300 total cpu time spent up to now is 77.7 secs Computing kpt #: 301 total cpu time spent up to now is 77.9 secs Computing kpt #: 302 total cpu time spent up to now is 78.2 secs Computing kpt #: 303 total cpu time spent up to now is 78.4 secs Computing kpt #: 304 total cpu time spent up to now is 78.7 secs Computing kpt #: 305 total cpu time spent up to now is 78.9 secs Computing kpt #: 306 total cpu time spent up to now is 79.1 secs Computing kpt #: 307 total cpu time spent up to now is 79.3 secs Computing kpt #: 308 total cpu time spent up to now is 79.6 secs Computing kpt #: 309 total cpu time spent up to now is 79.8 secs Computing kpt #: 310 total cpu time spent up to now is 80.1 secs Computing kpt #: 311 total cpu time spent up to now is 80.3 secs Computing kpt #: 312 total cpu time spent up to now is 80.6 secs Computing kpt #: 313 total cpu time spent up to now is 80.8 secs Computing kpt #: 314 total cpu time spent up to now is 81.1 secs Computing kpt #: 315 total cpu time spent up to now is 81.3 secs Computing kpt #: 316 total cpu time spent up to now is 81.6 secs Computing kpt #: 317 total cpu time spent up to now is 81.8 secs Computing kpt #: 318 total cpu time spent up to now is 82.1 secs Computing kpt #: 319 total cpu time spent up to now is 82.3 secs Computing kpt #: 320 total cpu time spent up to now is 82.6 secs Computing kpt #: 321 total cpu time spent up to now is 82.8 secs Computing kpt #: 322 total cpu time spent up to now is 83.1 secs Computing kpt #: 323 total cpu time spent up to now is 83.4 secs Computing kpt #: 324 total cpu time spent up to now is 83.6 secs Computing kpt #: 325 total cpu time spent up to now is 83.9 secs Computing kpt #: 326 total cpu time spent up to now is 84.2 secs Computing kpt #: 327 total cpu time spent up to now is 84.4 secs Computing kpt #: 328 total cpu time spent up to now is 84.7 secs Computing kpt #: 329 total cpu time spent up to now is 85.0 secs Computing kpt #: 330 total cpu time spent up to now is 85.2 secs Computing kpt #: 331 total cpu time spent up to now is 85.4 secs Computing kpt #: 332 total cpu time spent up to now is 85.7 secs Computing kpt #: 333 total cpu time spent up to now is 85.9 secs Computing kpt #: 334 total cpu time spent up to now is 86.2 secs Computing kpt #: 335 total cpu time spent up to now is 86.4 secs Computing kpt #: 336 total cpu time spent up to now is 86.7 secs Computing kpt #: 337 total cpu time spent up to now is 86.9 secs Computing kpt #: 338 total cpu time spent up to now is 87.1 secs Computing kpt #: 339 total cpu time spent up to now is 87.4 secs Computing kpt #: 340 total cpu time spent up to now is 87.6 secs Computing kpt #: 341 total cpu time spent up to now is 87.8 secs Computing kpt #: 342 total cpu time spent up to now is 88.0 secs Computing kpt #: 343 total cpu time spent up to now is 88.2 secs Computing kpt #: 344 total cpu time spent up to now is 88.4 secs Computing kpt #: 345 total cpu time spent up to now is 88.6 secs Computing kpt #: 346 total cpu time spent up to now is 88.9 secs Computing kpt #: 347 total cpu time spent up to now is 89.1 secs Computing kpt #: 348 total cpu time spent up to now is 89.3 secs Computing kpt #: 349 total cpu time spent up to now is 89.5 secs Computing kpt #: 350 total cpu time spent up to now is 89.7 secs Computing kpt #: 351 total cpu time spent up to now is 89.9 secs Computing kpt #: 352 total cpu time spent up to now is 90.1 secs Computing kpt #: 353 total cpu time spent up to now is 90.3 secs Computing kpt #: 354 total cpu time spent up to now is 90.5 secs ethr = 3.57E-08, avg # of iterations = 23.1 total cpu time spent up to now is 90.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -10.5979 -10.5979 -10.1055 -10.1055 -8.6278 -8.6278 -7.6380 -7.6380 -1.6774 -1.6774 -0.3205 -0.3205 0.7843 0.7843 1.1136 1.1136 1.6238 1.6238 1.7845 1.7845 1.9823 1.9823 2.3039 2.3039 2.9675 2.9675 3.0400 3.0400 4.2581 4.2581 5.1735 5.1735 8.1825 8.1825 8.2414 8.2414 k = 0.0075 0.0113-0.0000 ( 4327 PWs) bands (ev): -10.5974 -10.5974 -10.1054 -10.1054 -8.6274 -8.6274 -7.6386 -7.6386 -1.6773 -1.6773 -0.3221 -0.3221 0.7796 0.7796 1.1092 1.1092 1.6240 1.6240 1.7874 1.7874 1.9791 1.9791 2.3091 2.3091 2.9667 2.9667 3.0408 3.0408 4.2571 4.2571 5.1714 5.1714 8.1844 8.1844 8.2446 8.2446 k = 0.0150 0.0226-0.0000 ( 4337 PWs) bands (ev): -10.5957 -10.5957 -10.1048 -10.1048 -8.6261 -8.6261 -7.6404 -7.6404 -1.6770 -1.6770 -0.3270 -0.3270 0.7659 0.7659 1.0963 1.0963 1.6240 1.6240 1.7959 1.7959 1.9703 1.9703 2.3236 2.3236 2.9645 2.9645 3.0431 3.0431 4.2542 4.2542 5.1651 5.1651 8.1904 8.1904 8.2542 8.2542 k = 0.0225 0.0340-0.0000 ( 4333 PWs) bands (ev): -10.5929 -10.5929 -10.1040 -10.1040 -8.6239 -8.6239 -7.6434 -7.6434 -1.6766 -1.6766 -0.3351 -0.3351 0.7441 0.7441 1.0762 1.0762 1.6231 1.6231 1.8087 1.8087 1.9579 1.9579 2.3453 2.3453 2.9607 2.9607 3.0469 3.0469 4.2497 4.2497 5.1551 5.1551 8.2012 8.2012 8.2700 8.2700 k = 0.0299 0.0453-0.0000 ( 4337 PWs) bands (ev): -10.5890 -10.5890 -10.1028 -10.1028 -8.6209 -8.6209 -7.6475 -7.6475 -1.6761 -1.6761 -0.3465 -0.3465 0.7153 0.7153 1.0504 1.0504 1.6204 1.6204 1.8231 1.8231 1.9450 1.9450 2.3715 2.3715 2.9554 2.9554 3.0523 3.0523 4.2442 4.2442 5.1416 5.1416 8.2177 8.2177 8.2917 8.2917 k = 0.0374 0.0566-0.0000 ( 4337 PWs) bands (ev): -10.5840 -10.5840 -10.1013 -10.1013 -8.6171 -8.6171 -7.6528 -7.6528 -1.6754 -1.6754 -0.3614 -0.3614 0.6811 0.6811 1.0203 1.0203 1.6158 1.6158 1.8335 1.8335 1.9364 1.9364 2.3998 2.3998 2.9488 2.9488 3.0589 3.0589 4.2385 4.2385 5.1255 5.1255 8.2405 8.2405 8.3191 8.3191 k = 0.0449 0.0679-0.0000 ( 4333 PWs) bands (ev): -10.5779 -10.5779 -10.0995 -10.0995 -8.6123 -8.6123 -7.6592 -7.6592 -1.6747 -1.6747 -0.3797 -0.3797 0.6430 0.6430 0.9873 0.9873 1.6094 1.6094 1.8330 1.8330 1.9378 1.9378 2.4279 2.4279 2.9410 2.9410 3.0663 3.0663 4.2336 4.2336 5.1075 5.1075 8.2702 8.2702 8.3518 8.3518 k = 0.0524 0.0793-0.0000 ( 4331 PWs) bands (ev): -10.5707 -10.5707 -10.0974 -10.0974 -8.6068 -8.6068 -7.6668 -7.6668 -1.6740 -1.6740 -0.4014 -0.4014 0.6025 0.6025 0.9528 0.9528 1.6012 1.6012 1.8196 1.8196 1.9497 1.9497 2.4540 2.4540 2.9323 2.9323 3.0739 3.0739 4.2306 4.2306 5.0883 5.0883 8.3070 8.3070 8.3894 8.3894 k = 0.0599 0.0906-0.0000 ( 4335 PWs) bands (ev): -10.5625 -10.5625 -10.0950 -10.0950 -8.6004 -8.6004 -7.6754 -7.6754 -1.6733 -1.6733 -0.4267 -0.4267 0.5608 0.5608 0.9176 0.9176 1.5915 1.5915 1.7976 1.7976 1.9663 1.9663 2.4767 2.4767 2.9230 2.9230 3.0808 3.0808 4.2307 4.2307 5.0690 5.0690 8.3510 8.3510 8.4317 8.4317 k = 0.0674 0.1019-0.0000 ( 4331 PWs) bands (ev): -10.5533 -10.5533 -10.0925 -10.0925 -8.5932 -8.5932 -7.6850 -7.6850 -1.6727 -1.6727 -0.4555 -0.4555 0.5191 0.5191 0.8828 0.8828 1.5804 1.5804 1.7705 1.7705 1.9831 1.9831 2.4948 2.4948 2.9132 2.9132 3.0861 3.0861 4.2352 4.2352 5.0503 5.0503 8.4021 8.4021 8.4783 8.4783 k = 0.0748 0.1132-0.0000 ( 4327 PWs) bands (ev): -10.5431 -10.5431 -10.0897 -10.0897 -8.5852 -8.5852 -7.6956 -7.6956 -1.6722 -1.6722 -0.4876 -0.4876 0.4784 0.4784 0.8491 0.8491 1.5680 1.5680 1.7400 1.7400 1.9976 1.9976 2.5074 2.5074 2.9032 2.9032 3.0888 3.0888 4.2451 4.2451 5.0333 5.0333 8.4599 8.4599 8.5290 8.5290 k = 0.0823 0.1245-0.0000 ( 4329 PWs) bands (ev): -10.5319 -10.5319 -10.0867 -10.0867 -8.5765 -8.5765 -7.7072 -7.7072 -1.6720 -1.6720 -0.5230 -0.5230 0.4392 0.4392 0.8170 0.8170 1.5543 1.5543 1.7069 1.7069 2.0084 2.0084 2.5139 2.5139 2.8929 2.8929 3.0880 3.0880 4.2613 4.2613 5.0185 5.0185 8.5239 8.5239 8.5839 8.5839 k = 0.0898 0.1359-0.0000 ( 4339 PWs) bands (ev): -10.5198 -10.5198 -10.0837 -10.0837 -8.5669 -8.5669 -7.7197 -7.7197 -1.6720 -1.6720 -0.5615 -0.5615 0.4022 0.4022 0.7870 0.7870 1.5391 1.5391 1.6718 1.6718 2.0149 2.0149 2.5143 2.5143 2.8820 2.8820 3.0834 3.0834 4.2842 4.2842 5.0067 5.0067 8.5929 8.5929 8.6435 8.6435 k = 0.0973 0.1472-0.0000 ( 4343 PWs) bands (ev): -10.5069 -10.5069 -10.0805 -10.0805 -8.5566 -8.5566 -7.7330 -7.7330 -1.6723 -1.6723 -0.6026 -0.6026 0.3677 0.3677 0.7595 0.7595 1.5222 1.5222 1.6350 1.6350 2.0168 2.0168 2.5085 2.5085 2.8699 2.8699 3.0747 3.0747 4.3139 4.3139 4.9985 4.9985 8.6642 8.6642 8.7101 8.7101 k = 0.1048 0.1585-0.0000 ( 4347 PWs) bands (ev): -10.4930 -10.4930 -10.0773 -10.0773 -8.5456 -8.5456 -7.7470 -7.7470 -1.6729 -1.6729 -0.6461 -0.6461 0.3362 0.3362 0.7346 0.7346 1.5033 1.5033 1.5973 1.5973 2.0140 2.0140 2.4970 2.4970 2.8558 2.8558 3.0625 3.0625 4.3501 4.3501 4.9941 4.9941 8.7342 8.7342 8.7867 8.7867 k = 0.1123 0.1698-0.0000 ( 4347 PWs) bands (ev): -10.4784 -10.4784 -10.0740 -10.0740 -8.5338 -8.5338 -7.7619 -7.7619 -1.6738 -1.6738 -0.6915 -0.6915 0.3077 0.3077 0.7124 0.7124 1.4815 1.4815 1.5598 1.5598 2.0067 2.0067 2.4801 2.4801 2.8388 2.8388 3.0477 3.0477 4.3918 4.3918 4.9937 4.9937 8.8020 8.8020 8.8736 8.8736 k = 0.1197 0.1812-0.0000 ( 4345 PWs) bands (ev): -10.4630 -10.4630 -10.0708 -10.0708 -8.5213 -8.5213 -7.7773 -7.7773 -1.6750 -1.6750 -0.7384 -0.7384 0.2824 0.2824 0.6930 0.6930 1.4553 1.4553 1.5241 1.5241 1.9951 1.9951 2.4586 2.4586 2.8180 2.8180 3.0312 3.0312 4.4384 4.4384 4.9973 4.9973 8.8691 8.8691 8.9687 8.9688 k = 0.1272 0.1925-0.0000 ( 4353 PWs) bands (ev): -10.4470 -10.4470 -10.0677 -10.0677 -8.5081 -8.5081 -7.7934 -7.7934 -1.6765 -1.6765 -0.7864 -0.7864 0.2603 0.2603 0.6762 0.6762 1.4232 1.4232 1.4920 1.4920 1.9795 1.9795 2.4329 2.4329 2.7928 2.7928 3.0143 3.0143 4.4886 4.4886 5.0046 5.0046 8.9365 8.9365 9.0705 9.0705 k = 0.1347 0.2038-0.0000 ( 4363 PWs) bands (ev): -10.4302 -10.4302 -10.0648 -10.0648 -8.4943 -8.4943 -7.8100 -7.8100 -1.6782 -1.6782 -0.8351 -0.8351 0.2414 0.2414 0.6619 0.6619 1.3850 1.3850 1.4641 1.4641 1.9604 1.9604 2.4034 2.4034 2.7628 2.7628 2.9977 2.9977 4.5413 4.5413 5.0154 5.0154 9.0047 9.0048 9.1778 9.1778 k = 0.1422 0.2151-0.0000 ( 4367 PWs) bands (ev): -10.4129 -10.4129 -10.0620 -10.0620 -8.4798 -8.4798 -7.8270 -7.8270 -1.6800 -1.6800 -0.8839 -0.8839 0.2256 0.2256 0.6497 0.6497 1.3424 1.3424 1.4389 1.4389 1.9382 1.9382 2.3707 2.3707 2.7284 2.7284 2.9819 2.9819 4.5957 4.5957 5.0291 5.0291 9.0738 9.0738 9.2901 9.2901 k = 0.1497 0.2265-0.0000 ( 4375 PWs) bands (ev): -10.3951 -10.3951 -10.0594 -10.0594 -8.4647 -8.4647 -7.8444 -7.8444 -1.6818 -1.6818 -0.9325 -0.9325 0.2128 0.2128 0.6392 0.6392 1.2972 1.2972 1.4151 1.4151 1.9136 1.9136 2.3352 2.3352 2.6901 2.6901 2.9672 2.9672 4.6505 4.6505 5.0450 5.0450 9.1438 9.1438 9.4063 9.4063 k = 0.1572 0.2378-0.0000 ( 4375 PWs) bands (ev): -10.3767 -10.3767 -10.0571 -10.0571 -8.4489 -8.4489 -7.8621 -7.8621 -1.6835 -1.6835 -0.9805 -0.9805 0.2028 0.2028 0.6302 0.6302 1.2505 1.2505 1.3920 1.3920 1.8870 1.8870 2.2971 2.2971 2.6487 2.6487 2.9535 2.9535 4.7050 4.7050 5.0626 5.0626 9.2144 9.2144 9.5130 9.5130 k = 0.1646 0.2491-0.0000 ( 4375 PWs) bands (ev): -10.3580 -10.3580 -10.0551 -10.0551 -8.4325 -8.4325 -7.8801 -7.8801 -1.6849 -1.6849 -1.0277 -1.0277 0.1954 0.1954 0.6221 0.6221 1.2032 1.2032 1.3691 1.3691 1.8591 1.8591 2.2569 2.2569 2.6049 2.6049 2.9408 2.9408 4.7584 4.7584 5.0812 5.0812 9.2856 9.2856 9.5053 9.5053 k = 0.1721 0.2604-0.0000 ( 4379 PWs) bands (ev): -10.3390 -10.3390 -10.0535 -10.0535 -8.4156 -8.4156 -7.8982 -7.8982 -1.6860 -1.6860 -1.0736 -1.0736 0.1901 0.1901 0.6145 0.6145 1.1559 1.1559 1.3463 1.3463 1.8307 1.8307 2.2147 2.2147 2.5597 2.5597 2.9289 2.9289 4.8098 4.8098 5.1001 5.1001 9.3570 9.3570 9.4937 9.4937 k = 0.1796 0.2717-0.0000 ( 4375 PWs) bands (ev): -10.3196 -10.3196 -10.0523 -10.0523 -8.3980 -8.3980 -7.9165 -7.9165 -1.6863 -1.6863 -1.1181 -1.1181 0.1867 0.1867 0.6068 0.6068 1.1091 1.1091 1.3235 1.3235 1.8025 1.8025 2.1709 2.1709 2.5136 2.5136 2.9179 2.9179 4.8586 4.8586 5.1186 5.1186 9.4275 9.4275 9.4865 9.4865 k = 0.1871 0.2831-0.0000 ( 4377 PWs) bands (ev): -10.3001 -10.3001 -10.0515 -10.0515 -8.3799 -8.3799 -7.9347 -7.9347 -1.6859 -1.6859 -1.1609 -1.1609 0.1846 0.1846 0.5986 0.5986 1.0633 1.0633 1.3006 1.3006 1.7753 1.7753 2.1258 2.1258 2.4673 2.4673 2.9075 2.9075 4.9043 4.9043 5.1361 5.1361 9.4739 9.4739 9.5071 9.5071 k = 0.1946 0.2944-0.0000 ( 4381 PWs) bands (ev): -10.2804 -10.2804 -10.0513 -10.0513 -8.3613 -8.3613 -7.9530 -7.9530 -1.6845 -1.6845 -1.2018 -1.2018 0.1832 0.1832 0.5892 0.5892 1.0191 1.0191 1.2774 1.2774 1.7501 1.7501 2.0797 2.0797 2.4214 2.4214 2.8978 2.8978 4.9464 4.9464 5.1519 5.1519 9.4758 9.4758 9.5752 9.5752 k = 0.2021 0.3057-0.0000 ( 4373 PWs) bands (ev): -10.2607 -10.2607 -10.0515 -10.0515 -8.3421 -8.3421 -7.9711 -7.9711 -1.6819 -1.6819 -1.2406 -1.2406 0.1819 0.1819 0.5783 0.5783 0.9771 0.9771 1.2537 1.2537 1.7277 1.7277 2.0329 2.0329 2.3762 2.3762 2.8887 2.8887 4.9844 4.9844 5.1655 5.1655 9.4780 9.4780 9.6457 9.6457 k = 0.2095 0.3170-0.0000 ( 4375 PWs) bands (ev): -10.2410 -10.2410 -10.0523 -10.0523 -8.3223 -8.3223 -7.9892 -7.9892 -1.6779 -1.6779 -1.2772 -1.2772 0.1799 0.1799 0.5655 0.5655 0.9379 0.9379 1.2293 1.2293 1.7091 1.7091 1.9858 1.9858 2.3322 2.3322 2.8801 2.8801 5.0179 5.0179 5.1764 5.1764 9.4827 9.4827 9.7153 9.7153 k = 0.2170 0.3284-0.0000 ( 4381 PWs) bands (ev): -10.2215 -10.2215 -10.0536 -10.0536 -8.3021 -8.3021 -8.0070 -8.0070 -1.6724 -1.6724 -1.3115 -1.3115 0.1763 0.1763 0.5505 0.5505 0.9021 0.9021 1.2037 1.2037 1.6950 1.6950 1.9387 1.9387 2.2897 2.2897 2.8720 2.8720 5.0467 5.0467 5.1841 5.1841 9.4900 9.4900 9.7833 9.7833 k = 0.2245 0.3397-0.0000 ( 4373 PWs) bands (ev): -10.2020 -10.2020 -10.0555 -10.0555 -8.2814 -8.2814 -8.0245 -8.0245 -1.6651 -1.6651 -1.3433 -1.3433 0.1704 0.1704 0.5334 0.5334 0.8702 0.8702 1.1768 1.1768 1.6860 1.6860 1.8920 1.8920 2.2492 2.2492 2.8645 2.8645 5.0705 5.0705 5.1883 5.1883 9.4995 9.4995 9.8488 9.8488 k = 0.2320 0.3510-0.0000 ( 4357 PWs) bands (ev): -10.1828 -10.1828 -10.0581 -10.0581 -8.2602 -8.2602 -8.0418 -8.0418 -1.6559 -1.6559 -1.3725 -1.3725 0.1614 0.1614 0.5140 0.5140 0.8427 0.8427 1.1483 1.1483 1.6823 1.6823 1.8461 1.8461 2.2109 2.2109 2.8573 2.8573 5.0891 5.0891 5.1885 5.1885 9.5108 9.5108 9.9109 9.9109 k = 0.2395 0.3623-0.0000 ( 4361 PWs) bands (ev): -10.1639 -10.1639 -10.0612 -10.0612 -8.2385 -8.2385 -8.0587 -8.0587 -1.6448 -1.6448 -1.3992 -1.3992 0.1485 0.1485 0.4927 0.4927 0.8199 0.8199 1.1182 1.1182 1.6835 1.6835 1.8016 1.8016 2.1754 2.1754 2.8505 2.8505 5.1024 5.1024 5.1846 5.1846 9.5232 9.5232 9.9682 9.9682 k = 0.2470 0.3736-0.0000 ( 4365 PWs) bands (ev): -10.1454 -10.1454 -10.0649 -10.0649 -8.2164 -8.2164 -8.0752 -8.0752 -1.6315 -1.6315 -1.4233 -1.4233 0.1315 0.1315 0.4695 0.4695 0.8017 0.8017 1.0866 1.0866 1.6883 1.6883 1.7599 1.7599 2.1432 2.1432 2.8440 2.8440 5.1103 5.1103 5.1762 5.1762 9.5362 9.5362 10.0194 10.0194 k = 0.2544 0.3850-0.0000 ( 4367 PWs) bands (ev): -10.1273 -10.1273 -10.0692 -10.0692 -8.1939 -8.1939 -8.0914 -8.0914 -1.6159 -1.6159 -1.4447 -1.4447 0.1102 0.1102 0.4447 0.4447 0.7881 0.7881 1.0538 1.0538 1.6885 1.6885 1.7288 1.7288 2.1148 2.1148 2.8379 2.8379 5.1129 5.1129 5.1633 5.1633 9.5489 9.5489 10.0624 10.0624 k = 0.2619 0.3963-0.0000 ( 4371 PWs) bands (ev): -10.1096 -10.1096 -10.0741 -10.0741 -8.1710 -8.1710 -8.1071 -8.1071 -1.5981 -1.5981 -1.4634 -1.4634 0.0848 0.0848 0.4186 0.4186 0.7783 0.7783 1.0199 1.0199 1.6627 1.6627 1.7289 1.7289 2.0910 2.0910 2.8321 2.8321 5.1101 5.1101 5.1459 5.1459 9.5604 9.5604 10.0946 10.0946 k = 0.2694 0.4076-0.0000 ( 4377 PWs) bands (ev): -10.0925 -10.0925 -10.0796 -10.0796 -8.1477 -8.1477 -8.1224 -8.1224 -1.5780 -1.5780 -1.4795 -1.4795 0.0559 0.0559 0.3914 0.3914 0.7719 0.7719 0.9854 0.9854 1.6263 1.6263 1.7437 1.7437 2.0728 2.0728 2.8266 2.8266 5.1018 5.1018 5.1243 5.1243 9.5697 9.5697 10.1129 10.1129 k = 0.2769 0.4189-0.0000 ( 4369 PWs) bands (ev): -10.0856 -10.0856 -10.0760 -10.0760 -8.1371 -8.1371 -8.1241 -8.1241 -1.5556 -1.5556 -1.4928 -1.4928 0.0240 0.0240 0.3634 0.3634 0.7678 0.7678 0.9505 0.9505 1.5896 1.5896 1.7617 1.7617 2.0611 2.0611 2.8213 2.8213 5.0866 5.0866 5.1000 5.1000 9.5758 9.5758 10.1137 10.1137 k = 0.2844 0.4303-0.0000 ( 4369 PWs) bands (ev): -10.0921 -10.0921 -10.0601 -10.0601 -8.1515 -8.1515 -8.1002 -8.1002 -1.5316 -1.5316 -1.5029 -1.5029 -0.0103 -0.0103 0.3348 0.3348 0.7654 0.7654 0.9156 0.9156 1.5539 1.5539 1.7801 1.7801 2.0572 2.0572 2.8163 2.8163 5.0602 5.0602 5.0778 5.0778 9.5777 9.5777 10.0946 10.0946 k = 0.2919 0.4416-0.0000 ( 4385 PWs) bands (ev): -10.0991 -10.0991 -10.0449 -10.0449 -8.1653 -8.1653 -8.0760 -8.0760 -1.5170 -1.5170 -1.4987 -1.4987 -0.0463 -0.0463 0.3060 0.3060 0.7638 0.7638 0.8809 0.8809 1.5196 1.5196 1.7974 1.7974 2.0617 2.0617 2.8115 2.8115 5.0253 5.0253 5.0556 5.0556 9.5747 9.5747 10.0546 10.0546 k = 0.2993 0.4529-0.0000 ( 4377 PWs) bands (ev): -10.1065 -10.1065 -10.0304 -10.0304 -8.1786 -8.1786 -8.0516 -8.0516 -1.5211 -1.5211 -1.4712 -1.4712 -0.0835 -0.0835 0.2773 0.2773 0.7625 0.7625 0.8468 0.8468 1.4866 1.4866 1.8128 1.8128 2.0747 2.0747 2.8070 2.8070 4.9853 4.9853 5.0305 5.0305 9.5663 9.5663 9.9949 9.9949 k = 0.3068 0.4642-0.0000 ( 4377 PWs) bands (ev): -10.1143 -10.1143 -10.0165 -10.0165 -8.1915 -8.1915 -8.0271 -8.0271 -1.5249 -1.5249 -1.4394 -1.4394 -0.1214 -0.1214 0.2490 0.2490 0.7609 0.7609 0.8136 0.8136 1.4547 1.4547 1.8266 1.8266 2.0953 2.0953 2.8029 2.8029 4.9411 4.9411 5.0025 5.0025 9.5524 9.5524 9.9182 9.9182 k = 0.3143 0.4756-0.0000 ( 4377 PWs) bands (ev): -10.1224 -10.1224 -10.0034 -10.0034 -8.2038 -8.2038 -8.0025 -8.0025 -1.5269 -1.5269 -1.4052 -1.4052 -0.1595 -0.1595 0.2212 0.2212 0.7580 0.7580 0.7823 0.7823 1.4239 1.4239 1.8394 1.8394 2.1220 2.1220 2.7990 2.7990 4.8931 4.8931 4.9720 4.9720 9.5334 9.5334 9.8281 9.8281 k = 0.3218 0.4869-0.0000 ( 4377 PWs) bands (ev): -10.1308 -10.1308 -9.9911 -9.9911 -8.2156 -8.2156 -7.9778 -7.9778 -1.5271 -1.5271 -1.3688 -1.3688 -0.1976 -0.1976 0.1943 0.1943 0.7445 0.7445 0.7624 0.7624 1.3940 1.3940 1.8521 1.8521 2.1530 2.1530 2.7956 2.7956 4.8420 4.8420 4.9395 4.9395 9.5097 9.5097 9.7285 9.7285 k = 0.3293 0.4982-0.0000 ( 4379 PWs) bands (ev): -10.1394 -10.1394 -9.9795 -9.9795 -8.2270 -8.2270 -7.9532 -7.9532 -1.5257 -1.5257 -1.3305 -1.3305 -0.2353 -0.2353 0.1685 0.1685 0.7168 0.7168 0.7581 0.7581 1.3649 1.3649 1.8650 1.8650 2.1866 2.1866 2.7925 2.7925 4.7882 4.7882 4.9058 4.9058 9.4822 9.4822 9.6227 9.6227 k = 0.3368 0.5095-0.0000 ( 4377 PWs) bands (ev): -10.1482 -10.1482 -9.9687 -9.9687 -8.2378 -8.2378 -7.9287 -7.9287 -1.5227 -1.5227 -1.2904 -1.2904 -0.2724 -0.2724 0.1440 0.1440 0.6887 0.6887 0.7558 0.7558 1.3365 1.3365 1.8783 1.8783 2.2213 2.2213 2.7899 2.7899 4.7323 4.7323 4.8717 4.8717 9.4508 9.4508 9.5141 9.5141 k = 0.3442 0.5208-0.0000 ( 4381 PWs) bands (ev): -10.1571 -10.1571 -9.9586 -9.9586 -8.2482 -8.2482 -7.9043 -7.9043 -1.5184 -1.5184 -1.2487 -1.2487 -0.3087 -0.3087 0.1209 0.1209 0.6621 0.6621 0.7542 0.7542 1.3089 1.3089 1.8918 1.8918 2.2558 2.2558 2.7878 2.7878 4.6749 4.6749 4.8378 4.8378 9.3943 9.3943 9.4270 9.4270 k = 0.3517 0.5322-0.0000 ( 4373 PWs) bands (ev): -10.1661 -10.1661 -9.9492 -9.9492 -8.2580 -8.2580 -7.8803 -7.8803 -1.5129 -1.5129 -1.2058 -1.2058 -0.3440 -0.3440 0.0994 0.0994 0.6373 0.6373 0.7536 0.7536 1.2820 1.2820 1.9048 1.9048 2.2889 2.2889 2.7862 2.7862 4.6166 4.6166 4.8049 4.8049 9.2870 9.2870 9.3897 9.3897 k = 0.3592 0.5435-0.0000 ( 4371 PWs) bands (ev): -10.1750 -10.1750 -9.9406 -9.9406 -8.2674 -8.2674 -7.8566 -7.8566 -1.5066 -1.5066 -1.1620 -1.1620 -0.3781 -0.3781 0.0796 0.0796 0.6147 0.6147 0.7542 0.7542 1.2559 1.2559 1.9166 1.9166 2.3198 2.3198 2.7850 2.7850 4.5583 4.5583 4.7740 4.7740 9.1776 9.1776 9.3552 9.3552 k = 0.3592 0.5435-0.0000 ( 4371 PWs) bands (ev): -10.1750 -10.1750 -9.9406 -9.9406 -8.2674 -8.2674 -7.8566 -7.8566 -1.5066 -1.5066 -1.1620 -1.1620 -0.3781 -0.3781 0.0796 0.0796 0.6147 0.6147 0.7542 0.7542 1.2559 1.2559 1.9166 1.9166 2.3198 2.3198 2.7850 2.7850 4.5583 4.5583 4.7740 4.7740 9.1776 9.1776 9.3552 9.3552 k = 0.3454 0.5435-0.0000 ( 4376 PWs) bands (ev): -10.1702 -10.1702 -9.9454 -9.9454 -8.2624 -8.2624 -7.8698 -7.8698 -1.5106 -1.5106 -1.1866 -1.1866 -0.3578 -0.3578 0.0900 0.0900 0.6283 0.6283 0.7542 0.7542 1.2718 1.2718 1.9104 1.9104 2.3033 2.3033 2.7857 2.7857 4.5911 4.5911 4.7913 4.7913 9.2401 9.2401 9.3756 9.3756 k = 0.3316 0.5435-0.0000 ( 4376 PWs) bands (ev): -10.1659 -10.1659 -9.9507 -9.9507 -8.2577 -8.2577 -7.8831 -7.8831 -1.5152 -1.5152 -1.2110 -1.2110 -0.3347 -0.3347 0.0997 0.0997 0.6449 0.6449 0.7560 0.7560 1.2903 1.2903 1.9042 1.9042 2.2868 2.2868 2.7866 2.7866 4.6242 4.6242 4.8098 4.8098 9.3052 9.3052 9.3976 9.3976 k = 0.3178 0.5435-0.0000 ( 4378 PWs) bands (ev): -10.1619 -10.1619 -9.9563 -9.9563 -8.2531 -8.2531 -7.8964 -7.8964 -1.5204 -1.5204 -1.2351 -1.2351 -0.3091 -0.3091 0.1089 0.1089 0.6635 0.6635 0.7606 0.7606 1.3110 1.3110 1.8979 1.8979 2.2708 2.2708 2.7876 2.7876 4.6574 4.6574 4.8292 4.8292 9.3717 9.3717 9.4210 9.4210 k = 0.3039 0.5435-0.0000 ( 4376 PWs) bands (ev): -10.1582 -10.1582 -9.9623 -9.9623 -8.2488 -8.2488 -7.9097 -7.9097 -1.5259 -1.5259 -1.2588 -1.2588 -0.2812 -0.2812 0.1173 0.1173 0.6826 0.6826 0.7696 0.7696 1.3333 1.3333 1.8918 1.8918 2.2557 2.2557 2.7888 2.7888 4.6906 4.6906 4.8494 4.8494 9.4272 9.4272 9.4561 9.4561 k = 0.2901 0.5435-0.0000 ( 4369 PWs) bands (ev): -10.1549 -10.1549 -9.9686 -9.9686 -8.2447 -8.2447 -7.9230 -7.9230 -1.5318 -1.5318 -1.2820 -1.2820 -0.2515 -0.2515 0.1251 0.1251 0.7002 0.7002 0.7849 0.7849 1.3568 1.3568 1.8857 1.8857 2.2417 2.2417 2.7900 2.7900 4.7236 4.7236 4.8702 4.8702 9.4488 9.4488 9.5226 9.5226 k = 0.2763 0.5435-0.0000 ( 4369 PWs) bands (ev): -10.1519 -10.1519 -9.9751 -9.9751 -8.2407 -8.2407 -7.9362 -7.9362 -1.5380 -1.5380 -1.3049 -1.3049 -0.2203 -0.2203 0.1324 0.1324 0.7153 0.7153 0.8075 0.8075 1.3810 1.3810 1.8796 1.8796 2.2294 2.2294 2.7910 2.7910 4.7562 4.7562 4.8913 4.8913 9.4569 9.4569 9.5963 9.5963 k = 0.2625 0.5435-0.0000 ( 4373 PWs) bands (ev): -10.1492 -10.1492 -9.9818 -9.9818 -8.2368 -8.2368 -7.9492 -7.9492 -1.5445 -1.5445 -1.3272 -1.3272 -0.1882 -0.1882 0.1391 0.1391 0.7285 0.7285 0.8368 0.8368 1.4052 1.4052 1.8734 1.8734 2.2193 2.2193 2.7916 2.7916 4.7883 4.7883 4.9126 4.9126 9.4517 9.4517 9.6717 9.6717 k = 0.2487 0.5435-0.0000 ( 4372 PWs) bands (ev): -10.1467 -10.1467 -9.9887 -9.9887 -8.2331 -8.2331 -7.9622 -7.9622 -1.5510 -1.5510 -1.3490 -1.3490 -0.1555 -0.1555 0.1454 0.1454 0.7412 0.7412 0.8711 0.8711 1.4289 1.4289 1.8669 1.8669 2.2120 2.2120 2.7918 2.7918 4.8198 4.8198 4.9339 4.9339 9.4297 9.4297 9.7464 9.7464 k = 0.2349 0.5435-0.0000 ( 4379 PWs) bands (ev): -10.1444 -10.1444 -9.9957 -9.9957 -8.2294 -8.2294 -7.9750 -7.9750 -1.5577 -1.5577 -1.3702 -1.3702 -0.1229 -0.1229 0.1514 0.1514 0.7548 0.7548 0.9088 0.9088 1.4517 1.4517 1.8600 1.8600 2.2079 2.2079 2.7913 2.7913 4.8505 4.8505 4.9550 4.9550 9.3886 9.3886 9.8076 9.8076 k = 0.2210 0.5435-0.0000 ( 4375 PWs) bands (ev): -10.1423 -10.1423 -10.0028 -10.0028 -8.2257 -8.2257 -7.9876 -7.9876 -1.5642 -1.5642 -1.3908 -1.3908 -0.0908 -0.0908 0.1570 0.1570 0.7703 0.7703 0.9488 0.9488 1.4730 1.4730 1.8525 1.8525 2.2075 2.2075 2.7899 2.7899 4.8803 4.8803 4.9759 4.9759 9.3292 9.3292 9.7331 9.7331 k = 0.2072 0.5435-0.0000 ( 4381 PWs) bands (ev): -10.1402 -10.1402 -10.0099 -10.0099 -8.2220 -8.2220 -8.0000 -8.0000 -1.5707 -1.5707 -1.4107 -1.4107 -0.0597 -0.0597 0.1623 0.1623 0.7882 0.7882 0.9903 0.9903 1.4925 1.4925 1.8441 1.8441 2.2113 2.2113 2.7874 2.7874 4.9090 4.9090 4.9962 4.9962 9.2548 9.2548 9.6035 9.6035 k = 0.1934 0.5435-0.0000 ( 4382 PWs) bands (ev): -10.1383 -10.1383 -10.0170 -10.0170 -8.2184 -8.2184 -8.0122 -8.0122 -1.5769 -1.5769 -1.4299 -1.4299 -0.0302 -0.0302 0.1673 0.1673 0.8090 0.8090 1.0325 1.0325 1.5100 1.5100 1.8348 1.8348 2.2194 2.2194 2.7836 2.7836 4.9367 4.9367 5.0158 5.0158 9.1700 9.1700 9.4735 9.4735 k = 0.1796 0.5435-0.0000 ( 4373 PWs) bands (ev): -10.1363 -10.1363 -10.0241 -10.0241 -8.2146 -8.2146 -8.0241 -8.0241 -1.5828 -1.5828 -1.4482 -1.4482 -0.0026 -0.0026 0.1719 0.1719 0.8328 0.8328 1.0747 1.0747 1.5252 1.5252 1.8246 1.8246 2.2316 2.2316 2.7784 2.7784 4.9631 4.9631 5.0347 5.0347 9.0795 9.0795 9.3469 9.3469 k = 0.1658 0.5435-0.0000 ( 4368 PWs) bands (ev): -10.1344 -10.1344 -10.0311 -10.0311 -8.2108 -8.2108 -8.0357 -8.0357 -1.5883 -1.5883 -1.4657 -1.4657 0.0228 0.0228 0.1762 0.1762 0.8598 0.8598 1.1162 1.1162 1.5384 1.5384 1.8134 1.8134 2.2479 2.2479 2.7716 2.7716 4.9881 4.9881 5.0527 5.0527 8.9869 8.9869 9.2251 9.2251 k = 0.1520 0.5435-0.0000 ( 4370 PWs) bands (ev): -10.1324 -10.1324 -10.0381 -10.0381 -8.2068 -8.2068 -8.0470 -8.0470 -1.5933 -1.5933 -1.4824 -1.4824 0.0458 0.0458 0.1800 0.1800 0.8898 0.8898 1.1563 1.1563 1.5495 1.5495 1.8014 1.8014 2.2676 2.2676 2.7630 2.7630 5.0117 5.0117 5.0696 5.0696 8.8953 8.8953 9.1090 9.1090 k = 0.1382 0.5435-0.0000 ( 4370 PWs) bands (ev): -10.1304 -10.1304 -10.0449 -10.0449 -8.2027 -8.2027 -8.0580 -8.0580 -1.5978 -1.5978 -1.4981 -1.4981 0.0663 0.0663 0.1832 0.1832 0.9226 0.9226 1.1942 1.1942 1.5589 1.5589 1.7889 1.7889 2.2903 2.2903 2.7527 2.7527 5.0338 5.0338 5.0854 5.0854 8.8070 8.8070 8.9994 8.9994 k = 0.1243 0.5435-0.0000 ( 4371 PWs) bands (ev): -10.1283 -10.1283 -10.0515 -10.0515 -8.1984 -8.1984 -8.0687 -8.0687 -1.6017 -1.6017 -1.5128 -1.5128 0.0846 0.0846 0.1859 0.1859 0.9578 0.9578 1.2290 1.2290 1.5670 1.5670 1.7760 1.7760 2.3153 2.3153 2.7405 2.7405 5.0543 5.0543 5.0999 5.0999 8.7239 8.7239 8.8969 8.8969 k = 0.1105 0.5435-0.0000 ( 4375 PWs) bands (ev): -10.1261 -10.1261 -10.0580 -10.0580 -8.1939 -8.1939 -8.0790 -8.0790 -1.6048 -1.6048 -1.5266 -1.5266 0.1006 0.1006 0.1879 0.1879 0.9948 0.9948 1.2597 1.2597 1.5743 1.5743 1.7629 1.7629 2.3419 2.3419 2.7266 2.7266 5.0731 5.0731 5.1129 5.1129 8.6474 8.6474 8.8021 8.8021 k = 0.0967 0.5435-0.0000 ( 4369 PWs) bands (ev): -10.1237 -10.1237 -10.0642 -10.0642 -8.1892 -8.1892 -8.0889 -8.0889 -1.6072 -1.6072 -1.5394 -1.5394 0.1147 0.1147 0.1891 0.1891 1.0330 1.0330 1.2854 1.2854 1.5814 1.5814 1.7498 1.7498 2.3696 2.3696 2.7109 2.7109 5.0901 5.0901 5.1245 5.1245 8.5788 8.5788 8.7154 8.7154 k = 0.0829 0.5435-0.0000 ( 4367 PWs) bands (ev): -10.1211 -10.1211 -10.0702 -10.0702 -8.1842 -8.1842 -8.0985 -8.0985 -1.6088 -1.6088 -1.5511 -1.5511 0.1270 0.1270 0.1895 0.1895 1.0717 1.0717 1.3049 1.3049 1.5891 1.5891 1.7368 1.7368 2.3979 2.3979 2.6935 2.6935 5.1053 5.1053 5.1345 5.1345 8.5189 8.5189 8.6375 8.6375 k = 0.0691 0.5435-0.0000 ( 4364 PWs) bands (ev): -10.1183 -10.1183 -10.0759 -10.0759 -8.1790 -8.1790 -8.1077 -8.1077 -1.6095 -1.6095 -1.5617 -1.5617 0.1377 0.1377 0.1890 0.1890 1.1101 1.1101 1.3174 1.3174 1.5979 1.5979 1.7240 1.7240 2.4263 2.4263 2.6746 2.6746 5.1187 5.1187 5.1428 5.1428 8.4687 8.4687 8.5688 8.5688 k = 0.0553 0.5435-0.0000 ( 4366 PWs) bands (ev): -10.1152 -10.1152 -10.0814 -10.0814 -8.1734 -8.1734 -8.1165 -8.1165 -1.6094 -1.6094 -1.5713 -1.5713 0.1472 0.1472 0.1878 0.1878 1.1476 1.1476 1.3224 1.3224 1.6081 1.6081 1.7112 1.7112 2.4546 2.4546 2.6543 2.6543 5.1301 5.1301 5.1493 5.1493 8.4288 8.4288 8.5099 8.5099 k = 0.0414 0.5435-0.0000 ( 4360 PWs) bands (ev): -10.1120 -10.1120 -10.0866 -10.0866 -8.1676 -8.1676 -8.1249 -8.1249 -1.6082 -1.6082 -1.5798 -1.5798 0.1554 0.1554 0.1857 0.1857 1.1834 1.1834 1.3199 1.3199 1.6197 1.6197 1.6984 1.6984 2.4824 2.4824 2.6328 2.6328 5.1396 5.1396 5.1539 5.1539 8.3997 8.3997 8.4611 8.4611 k = 0.0276 0.5435-0.0000 ( 4360 PWs) bands (ev): -10.1085 -10.1085 -10.0916 -10.0916 -8.1614 -8.1614 -8.1330 -8.1330 -1.6061 -1.6061 -1.5872 -1.5872 0.1627 0.1627 0.1827 0.1827 1.2167 1.2167 1.3104 1.3104 1.6324 1.6324 1.6855 1.6855 2.5096 2.5096 2.6101 2.6101 5.1471 5.1471 5.1566 5.1566 8.3817 8.3817 8.4229 8.4229 k = 0.0138 0.5435-0.0000 ( 4358 PWs) bands (ev): -10.1047 -10.1047 -10.0962 -10.0962 -8.1548 -8.1548 -8.1406 -8.1406 -1.6029 -1.6029 -1.5935 -1.5935 0.1690 0.1690 0.1790 0.1790 1.2468 1.2468 1.2944 1.2944 1.6456 1.6456 1.6724 1.6724 2.5360 2.5360 2.5863 2.5863 5.1525 5.1525 5.1572 5.1572 8.3750 8.3750 8.3957 8.3957 k = 0.0000 0.5435-0.0000 ( 4354 PWs) bands (ev): -10.1006 -10.1006 -10.1005 -10.1005 -8.1479 -8.1479 -8.1479 -8.1479 -1.5988 -1.5988 -1.5987 -1.5987 0.1744 0.1744 0.1744 0.1744 1.2730 1.2730 1.2730 1.2730 1.6590 1.6590 1.6590 1.6590 2.5616 2.5616 2.5616 2.5616 5.1559 5.1559 5.1559 5.1559 8.3796 8.3796 8.3797 8.3797 k = 0.0000 0.5435-0.0000 ( 4354 PWs) bands (ev): -10.1006 -10.1006 -10.1005 -10.1005 -8.1479 -8.1479 -8.1479 -8.1479 -1.5988 -1.5988 -1.5987 -1.5987 0.1744 0.1744 0.1744 0.1744 1.2730 1.2730 1.2730 1.2730 1.6590 1.6590 1.6590 1.6590 2.5616 2.5616 2.5616 2.5616 5.1559 5.1559 5.1559 5.1559 8.3796 8.3796 8.3797 8.3797 k = 0.0000 0.5435 0.0131 ( 4362 PWs) bands (ev): -10.1006 -10.1006 -10.1005 -10.1005 -8.1480 -8.1480 -8.1479 -8.1479 -1.5977 -1.5977 -1.5965 -1.5965 0.1662 0.1662 0.1709 0.1709 1.2691 1.2691 1.2731 1.2731 1.6580 1.6580 1.6739 1.6739 2.5570 2.5570 2.5707 2.5707 5.1511 5.1511 5.1524 5.1524 8.3815 8.3815 8.3823 8.3823 k = 0.0000 0.5435 0.0262 ( 4352 PWs) bands (ev): -10.1006 -10.1006 -10.1005 -10.1005 -8.1480 -8.1480 -8.1480 -8.1480 -1.5935 -1.5935 -1.5911 -1.5911 0.1470 0.1470 0.1558 0.1558 1.2620 1.2620 1.2697 1.2697 1.6697 1.6697 1.7014 1.7014 2.5569 2.5569 2.5843 2.5843 5.1382 5.1382 5.1408 5.1408 8.3877 8.3877 8.3893 8.3893 k = 0.0000 0.5435 0.0392 ( 4362 PWs) bands (ev): -10.1006 -10.1006 -10.1005 -10.1005 -8.1481 -8.1481 -8.1481 -8.1481 -1.5861 -1.5861 -1.5826 -1.5826 0.1177 0.1177 0.1300 0.1300 1.2532 1.2532 1.2642 1.2642 1.6917 1.6917 1.7392 1.7392 2.5614 2.5614 2.6028 2.6028 5.1175 5.1175 5.1213 5.1213 8.3983 8.3983 8.4006 8.4006 k = 0.0000 0.5435 0.0523 ( 4358 PWs) bands (ev): -10.1006 -10.1006 -10.1004 -10.1004 -8.1483 -8.1483 -8.1482 -8.1482 -1.5757 -1.5757 -1.5710 -1.5710 0.0798 0.0798 0.0949 0.0949 1.2441 1.2441 1.2576 1.2576 1.7210 1.7210 1.7840 1.7840 2.5710 2.5710 2.6263 2.6263 5.0893 5.0893 5.0943 5.0943 8.4132 8.4132 8.4162 8.4162 k = 0.0000 0.5435 0.0654 ( 4364 PWs) bands (ev): -10.1005 -10.1005 -10.1004 -10.1004 -8.1485 -8.1485 -8.1484 -8.1484 -1.5624 -1.5624 -1.5564 -1.5564 0.0352 0.0352 0.0520 0.0520 1.2355 1.2355 1.2509 1.2509 1.7544 1.7544 1.8326 1.8326 2.5860 2.5860 2.6552 2.6552 5.0543 5.0543 5.0603 5.0603 8.4321 8.4321 8.4357 8.4357 k = 0.0000 0.5435 0.0785 ( 4370 PWs) bands (ev): -10.1005 -10.1005 -10.1003 -10.1003 -8.1487 -8.1487 -8.1486 -8.1486 -1.5465 -1.5465 -1.5392 -1.5392 -0.0144 -0.0144 0.0033 0.0033 1.2281 1.2281 1.2447 1.2447 1.7894 1.7894 1.8820 1.8820 2.6071 2.6071 2.6895 2.6895 5.0131 5.0131 5.0201 5.0201 8.4548 8.4548 8.4590 8.4590 k = 0.0000 0.5435 0.0915 ( 4372 PWs) bands (ev): -10.1005 -10.1005 -10.1003 -10.1003 -8.1489 -8.1489 -8.1488 -8.1488 -1.5281 -1.5281 -1.5196 -1.5196 -0.0674 -0.0674 -0.0495 -0.0495 1.2218 1.2218 1.2391 1.2391 1.8238 1.8238 1.9296 1.9296 2.6345 2.6345 2.7293 2.7293 4.9668 4.9668 4.9745 4.9745 8.4811 8.4811 8.4858 8.4858 k = 0.0000 0.5435 0.1046 ( 4366 PWs) bands (ev): -10.1004 -10.1004 -10.1002 -10.1002 -8.1491 -8.1491 -8.1490 -8.1490 -1.5077 -1.5077 -1.4979 -1.4979 -0.1222 -0.1222 -0.1046 -0.1046 1.2167 1.2167 1.2343 1.2343 1.8562 1.8562 1.9734 1.9734 2.6684 2.6684 2.7739 2.7739 4.9163 4.9163 4.9247 4.9247 8.5106 8.5106 8.5157 8.5157 k = 0.0000 0.5435 0.1177 ( 4366 PWs) bands (ev): -10.1004 -10.1004 -10.1002 -10.1002 -8.1494 -8.1494 -8.1493 -8.1493 -1.4858 -1.4858 -1.4747 -1.4747 -0.1773 -0.1773 -0.1603 -0.1603 1.2126 1.2126 1.2303 1.2303 1.8855 1.8855 2.0119 2.0119 2.7083 2.7083 2.8227 2.8227 4.8630 4.8630 4.8717 4.8717 8.5427 8.5427 8.5481 8.5481 k = 0.0000 0.5435 0.1308 ( 4368 PWs) bands (ev): -10.1003 -10.1003 -10.1001 -10.1001 -8.1496 -8.1496 -8.1495 -8.1495 -1.4628 -1.4628 -1.4503 -1.4503 -0.2312 -0.2312 -0.2152 -0.2152 1.2094 1.2094 1.2270 1.2270 1.9111 1.9111 2.0445 2.0445 2.7529 2.7529 2.8742 2.8742 4.8083 4.8083 4.8171 4.8171 8.5769 8.5769 8.5825 8.5825 k = 0.0000 0.5435 0.1438 ( 4366 PWs) bands (ev): -10.1003 -10.1003 -10.1000 -10.1000 -8.1498 -8.1498 -8.1497 -8.1497 -1.4396 -1.4396 -1.4257 -1.4257 -0.2825 -0.2825 -0.2677 -0.2677 1.2069 1.2069 1.2243 1.2243 1.9328 1.9328 2.0711 2.0711 2.8004 2.8004 2.9267 2.9267 4.7540 4.7540 4.7626 4.7626 8.6122 8.6122 8.6180 8.6180 k = 0.0000 0.5435 0.1569 ( 4362 PWs) bands (ev): -10.1002 -10.1002 -10.1000 -10.1000 -8.1500 -8.1500 -8.1499 -8.1499 -1.4169 -1.4169 -1.4017 -1.4017 -0.3297 -0.3297 -0.3162 -0.3162 1.2050 1.2050 1.2221 1.2221 1.9507 1.9507 2.0921 2.0921 2.8482 2.8482 2.9781 2.9781 4.7019 4.7019 4.7102 4.7102 8.6477 8.6477 8.6535 8.6535 k = 0.0000 0.5435 0.1700 ( 4360 PWs) bands (ev): -10.1002 -10.1002 -10.0999 -10.0999 -8.1502 -8.1502 -8.1501 -8.1501 -1.3958 -1.3958 -1.3794 -1.3794 -0.3714 -0.3714 -0.3592 -0.3592 1.2036 1.2036 1.2205 1.2205 1.9649 1.9649 2.1081 2.1081 2.8933 2.8933 3.0258 3.0258 4.6545 4.6545 4.6621 4.6621 8.6817 8.6817 8.6875 8.6875 k = 0.0000 0.5435 0.1831 ( 4362 PWs) bands (ev): -10.1002 -10.1002 -10.0999 -10.0999 -8.1503 -8.1503 -8.1502 -8.1502 -1.3776 -1.3776 -1.3600 -1.3600 -0.4061 -0.4061 -0.3950 -0.3950 1.2026 1.2026 1.2192 1.2192 1.9756 1.9756 2.1199 2.1199 2.9328 2.9328 3.0671 3.0671 4.6139 4.6139 4.6209 4.6209 8.7123 8.7123 8.7180 8.7180 k = 0.0000 0.5435 0.1961 ( 4366 PWs) bands (ev): -10.1002 -10.1002 -10.0999 -10.0999 -8.1504 -8.1504 -8.1503 -8.1503 -1.3634 -1.3634 -1.3449 -1.3449 -0.4322 -0.4322 -0.4221 -0.4221 1.2019 1.2019 1.2183 1.2183 1.9831 1.9831 2.1278 2.1278 2.9637 2.9637 3.0993 3.0993 4.5826 4.5826 4.5889 4.5889 8.7371 8.7371 8.7427 8.7427 k = 0.0000 0.5435 0.2092 ( 4366 PWs) bands (ev): -10.1002 -10.1002 -10.0999 -10.0999 -8.1505 -8.1505 -8.1504 -8.1504 -1.3543 -1.3543 -1.3352 -1.3352 -0.4484 -0.4484 -0.4390 -0.4390 1.2015 1.2015 1.2178 1.2178 1.9875 1.9875 2.1324 2.1324 2.9834 2.9834 3.1197 3.1197 4.5629 4.5629 4.5686 4.5686 8.7535 8.7535 8.7590 8.7590 k = 0.0000 0.5435 0.2223 ( 4368 PWs) bands (ev): -10.1002 -10.1002 -10.0999 -10.0999 -8.1505 -8.1505 -8.1504 -8.1504 -1.3512 -1.3512 -1.3319 -1.3319 -0.4540 -0.4540 -0.4447 -0.4447 1.2014 1.2014 1.2177 1.2177 1.9889 1.9889 2.1340 2.1340 2.9902 2.9902 3.1268 3.1268 4.5561 4.5561 4.5617 4.5617 8.7592 8.7592 8.7647 8.7647 k = 0.0000 0.5435 0.2223 ( 4368 PWs) bands (ev): -10.1002 -10.1002 -10.0999 -10.0999 -8.1505 -8.1505 -8.1504 -8.1504 -1.3512 -1.3512 -1.3319 -1.3319 -0.4540 -0.4540 -0.4447 -0.4447 1.2014 1.2014 1.2177 1.2177 1.9889 1.9889 2.1340 2.1340 2.9902 2.9902 3.1268 3.1268 4.5561 4.5561 4.5617 4.5617 8.7592 8.7592 8.7647 8.7647 k = 0.0138 0.5435 0.2223 ( 4370 PWs) bands (ev): -10.1000 -10.1000 -10.0997 -10.0997 -8.1503 -8.1503 -8.1502 -8.1502 -1.3510 -1.3510 -1.3318 -1.3318 -0.4532 -0.4532 -0.4439 -0.4439 1.1972 1.1972 1.2134 1.2134 1.9897 1.9897 2.1348 2.1348 2.9891 2.9891 3.1259 3.1259 4.5563 4.5563 4.5619 4.5619 8.7611 8.7611 8.7663 8.7663 k = 0.0276 0.5435 0.2223 ( 4372 PWs) bands (ev): -10.0996 -10.0996 -10.0993 -10.0993 -8.1497 -8.1497 -8.1496 -8.1496 -1.3504 -1.3504 -1.3313 -1.3313 -0.4508 -0.4508 -0.4415 -0.4415 1.1847 1.1847 1.2008 1.2008 1.9920 1.9920 2.1372 2.1372 2.9860 2.9860 3.1231 3.1231 4.5569 4.5569 4.5626 4.5626 8.7670 8.7670 8.7715 8.7715 k = 0.0414 0.5435 0.2223 ( 4384 PWs) bands (ev): -10.0990 -10.0990 -10.0987 -10.0987 -8.1488 -8.1488 -8.1486 -8.1486 -1.3495 -1.3495 -1.3305 -1.3305 -0.4469 -0.4469 -0.4376 -0.4376 1.1643 1.1643 1.1803 1.1803 1.9954 1.9954 2.1408 2.1408 2.9807 2.9807 3.1185 3.1185 4.5579 4.5579 4.5637 4.5637 8.7775 8.7775 8.7808 8.7808 k = 0.0553 0.5435 0.2223 ( 4388 PWs) bands (ev): -10.0981 -10.0981 -10.0978 -10.0978 -8.1474 -8.1474 -8.1473 -8.1473 -1.3482 -1.3482 -1.3294 -1.3294 -0.4414 -0.4414 -0.4320 -0.4320 1.1369 1.1369 1.1526 1.1526 1.9996 1.9996 2.1452 2.1452 2.9734 2.9734 3.1120 3.1120 4.5593 4.5593 4.5652 4.5652 8.7931 8.7931 8.7950 8.7950 k = 0.0691 0.5435 0.2223 ( 4384 PWs) bands (ev): -10.0970 -10.0970 -10.0967 -10.0967 -8.1456 -8.1456 -8.1455 -8.1455 -1.3465 -1.3465 -1.3280 -1.3280 -0.4345 -0.4345 -0.4250 -0.4250 1.1032 1.1032 1.1188 1.1188 2.0039 2.0039 2.1498 2.1498 2.9640 2.9640 3.1035 3.1035 4.5611 4.5611 4.5672 4.5672 8.8146 8.8146 8.8150 8.8150 k = 0.0829 0.5435 0.2223 ( 4380 PWs) bands (ev): -10.0957 -10.0957 -10.0954 -10.0954 -8.1435 -8.1435 -8.1434 -8.1434 -1.3445 -1.3445 -1.3263 -1.3263 -0.4260 -0.4260 -0.4165 -0.4165 1.0641 1.0641 1.0797 1.0797 2.0078 2.0078 2.1541 2.1541 2.9526 2.9526 3.0929 3.0929 4.5633 4.5633 4.5696 4.5696 8.8414 8.8414 8.8427 8.8427 k = 0.0967 0.5435 0.2223 ( 4374 PWs) bands (ev): -10.0942 -10.0942 -10.0939 -10.0939 -8.1410 -8.1410 -8.1409 -8.1409 -1.3422 -1.3422 -1.3244 -1.3244 -0.4162 -0.4162 -0.4065 -0.4065 1.0207 1.0207 1.0363 1.0363 2.0111 2.0111 2.1575 2.1575 2.9392 2.9392 3.0803 3.0803 4.5659 4.5659 4.5725 4.5725 8.8748 8.8748 8.8776 8.8776 k = 0.1105 0.5435 0.2223 ( 4372 PWs) bands (ev): -10.0925 -10.0925 -10.0922 -10.0922 -8.1382 -8.1382 -8.1380 -8.1380 -1.3396 -1.3396 -1.3222 -1.3222 -0.4051 -0.4051 -0.3953 -0.3953 0.9738 0.9738 0.9895 0.9895 2.0133 2.0133 2.1596 2.1596 2.9240 2.9240 3.0655 3.0655 4.5688 4.5688 4.5756 4.5756 8.9153 8.9153 8.9196 8.9196 k = 0.1243 0.5435 0.2223 ( 4374 PWs) bands (ev): -10.0906 -10.0906 -10.0904 -10.0904 -8.1350 -8.1350 -8.1349 -8.1349 -1.3367 -1.3367 -1.3197 -1.3197 -0.3927 -0.3927 -0.3827 -0.3827 0.9244 0.9244 0.9402 0.9402 2.0142 2.0142 2.1601 2.1601 2.9071 2.9071 3.0486 3.0486 4.5721 4.5721 4.5792 4.5792 8.9629 8.9629 8.9685 8.9685 k = 0.1382 0.5435 0.2223 ( 4374 PWs) bands (ev): -10.0887 -10.0887 -10.0884 -10.0884 -8.1315 -8.1315 -8.1314 -8.1314 -1.3334 -1.3334 -1.3171 -1.3171 -0.3792 -0.3792 -0.3691 -0.3691 0.8733 0.8733 0.8892 0.8892 2.0137 2.0137 2.1588 2.1588 2.8886 2.8886 3.0296 3.0296 4.5758 4.5758 4.5830 4.5830 9.0172 9.0172 9.0241 9.0241 k = 0.1520 0.5435 0.2223 ( 4376 PWs) bands (ev): -10.0866 -10.0866 -10.0863 -10.0863 -8.1278 -8.1278 -8.1276 -8.1276 -1.3300 -1.3300 -1.3143 -1.3143 -0.3648 -0.3648 -0.3544 -0.3544 0.8212 0.8212 0.8374 0.8374 2.0117 2.0117 2.1554 2.1554 2.8687 2.8687 3.0086 3.0086 4.5797 4.5797 4.5870 4.5870 9.0778 9.0778 9.0857 9.0857 k = 0.1658 0.5435 0.2223 ( 4372 PWs) bands (ev): -10.0844 -10.0844 -10.0842 -10.0842 -8.1237 -8.1237 -8.1236 -8.1236 -1.3263 -1.3263 -1.3113 -1.3113 -0.3494 -0.3494 -0.3389 -0.3389 0.7690 0.7690 0.7854 0.7854 2.0084 2.0084 2.1498 2.1498 2.8477 2.8477 2.9857 2.9857 4.5838 4.5838 4.5913 4.5913 9.1437 9.1437 9.1525 9.1525 k = 0.1796 0.5435 0.2223 ( 4366 PWs) bands (ev): -10.0823 -10.0823 -10.0820 -10.0820 -8.1195 -8.1195 -8.1194 -8.1194 -1.3224 -1.3224 -1.3081 -1.3081 -0.3335 -0.3335 -0.3228 -0.3228 0.7174 0.7174 0.7340 0.7340 2.0037 2.0037 2.1422 2.1422 2.8257 2.8257 2.9609 2.9609 4.5881 4.5881 4.5957 4.5957 9.2141 9.2141 9.2235 9.2235 k = 0.1934 0.5435 0.2223 ( 4366 PWs) bands (ev): -10.0801 -10.0801 -10.0799 -10.0799 -8.1150 -8.1150 -8.1149 -8.1149 -1.3183 -1.3183 -1.3048 -1.3048 -0.3172 -0.3172 -0.3063 -0.3063 0.6671 0.6671 0.6839 0.6839 1.9978 1.9978 2.1324 2.1324 2.8030 2.8030 2.9345 2.9345 4.5926 4.5926 4.6001 4.6001 9.2876 9.2876 9.2975 9.2975 k = 0.2072 0.5435 0.2223 ( 4368 PWs) bands (ev): -10.0780 -10.0780 -10.0777 -10.0777 -8.1103 -8.1103 -8.1102 -8.1102 -1.3141 -1.3141 -1.3015 -1.3015 -0.3008 -0.3008 -0.2898 -0.2898 0.6188 0.6188 0.6357 0.6357 1.9909 1.9909 2.1206 2.1206 2.7798 2.7798 2.9065 2.9065 4.5971 4.5971 4.6045 4.6045 9.3630 9.3630 9.3731 9.3731 k = 0.2210 0.5435 0.2223 ( 4368 PWs) bands (ev): -10.0759 -10.0759 -10.0757 -10.0757 -8.1055 -8.1055 -8.1054 -8.1054 -1.3097 -1.3097 -1.2980 -1.2980 -0.2846 -0.2846 -0.2736 -0.2736 0.5734 0.5734 0.5902 0.5902 1.9832 1.9832 2.1069 2.1069 2.7563 2.7563 2.8773 2.8773 4.6016 4.6016 4.6089 4.6089 9.4387 9.4387 9.4486 9.4486 k = 0.2349 0.5435 0.2223 ( 4372 PWs) bands (ev): -10.0740 -10.0740 -10.0738 -10.0738 -8.1005 -8.1005 -8.1004 -8.1004 -1.3053 -1.3053 -1.2945 -1.2945 -0.2691 -0.2691 -0.2581 -0.2581 0.5315 0.5315 0.5481 0.5481 1.9748 1.9748 2.0914 2.0914 2.7328 2.7328 2.8468 2.8468 4.6060 4.6060 4.6131 4.6131 9.5130 9.5130 9.5227 9.5227 k = 0.2487 0.5435 0.2223 ( 4374 PWs) bands (ev): -10.0722 -10.0722 -10.0720 -10.0720 -8.0954 -8.0954 -8.0953 -8.0953 -1.3007 -1.3007 -1.2909 -1.2909 -0.2546 -0.2546 -0.2440 -0.2440 0.4940 0.4940 0.5102 0.5102 1.9660 1.9660 2.0744 2.0744 2.7095 2.7095 2.8154 2.8154 4.6103 4.6103 4.6170 4.6170 9.5845 9.5845 9.5935 9.5935 k = 0.2625 0.5435 0.2223 ( 4374 PWs) bands (ev): -10.0706 -10.0706 -10.0704 -10.0704 -8.0902 -8.0902 -8.0901 -8.0901 -1.2960 -1.2960 -1.2874 -1.2874 -0.2418 -0.2418 -0.2316 -0.2316 0.4617 0.4617 0.4771 0.4771 1.9570 1.9570 2.0559 2.0559 2.6865 2.6865 2.7832 2.7832 4.6144 4.6144 4.6206 4.6206 9.6515 9.6515 9.6596 9.6596 k = 0.2763 0.5435 0.2223 ( 4382 PWs) bands (ev): -10.0692 -10.0692 -10.0691 -10.0691 -8.0850 -8.0850 -8.0850 -8.0850 -1.2913 -1.2913 -1.2838 -1.2838 -0.2312 -0.2312 -0.2217 -0.2217 0.4355 0.4355 0.4497 0.4497 1.9480 1.9480 2.0363 2.0363 2.6641 2.6641 2.7503 2.7503 4.6181 4.6181 4.6238 4.6238 9.7126 9.7126 9.7194 9.7194 k = 0.2901 0.5435 0.2223 ( 4380 PWs) bands (ev): -10.0681 -10.0681 -10.0680 -10.0680 -8.0798 -8.0798 -8.0797 -8.0797 -1.2865 -1.2865 -1.2802 -1.2802 -0.2231 -0.2231 -0.2146 -0.2146 0.4159 0.4159 0.4286 0.4286 1.9391 1.9391 2.0156 2.0156 2.6424 2.6424 2.7170 2.7170 4.6215 4.6215 4.6266 4.6266 9.7661 9.7661 9.7715 9.7715 k = 0.3039 0.5435 0.2223 ( 4384 PWs) bands (ev): -10.0674 -10.0674 -10.0673 -10.0673 -8.0746 -8.0746 -8.0745 -8.0745 -1.2817 -1.2817 -1.2766 -1.2766 -0.2179 -0.2179 -0.2108 -0.2108 0.4035 0.4035 0.4142 0.4142 1.9307 1.9307 1.9941 1.9941 2.6215 2.6215 2.6834 2.6834 4.6245 4.6245 4.6288 4.6288 9.8104 9.8104 9.8139 9.8139 k = 0.3178 0.5435 0.2223 ( 4388 PWs) bands (ev): -10.0670 -10.0670 -10.0669 -10.0669 -8.0694 -8.0694 -8.0694 -8.0694 -1.2769 -1.2769 -1.2731 -1.2731 -0.2157 -0.2157 -0.2102 -0.2102 0.3984 0.3984 0.4069 0.4069 1.9227 1.9227 1.9720 1.9720 2.6016 2.6016 2.6496 2.6496 4.6271 4.6271 4.6304 4.6304 9.8417 9.8417 9.8429 9.8429 k = 0.3316 0.5435 0.2223 ( 4380 PWs) bands (ev): -10.0669 -10.0669 -10.0668 -10.0668 -8.0643 -8.0643 -8.0643 -8.0643 -1.2721 -1.2721 -1.2695 -1.2695 -0.2162 -0.2162 -0.2125 -0.2125 0.4006 0.4006 0.4064 0.4064 1.9155 1.9155 1.9494 1.9494 2.5829 2.5829 2.6159 2.6159 4.6291 4.6291 4.6314 4.6314 9.8480 9.8480 9.8491 9.8491 k = 0.3454 0.5435 0.2223 ( 4376 PWs) bands (ev): -10.0673 -10.0673 -10.0672 -10.0672 -8.0594 -8.0594 -8.0593 -8.0593 -1.2673 -1.2673 -1.2660 -1.2660 -0.2191 -0.2191 -0.2173 -0.2173 0.4095 0.4095 0.4125 0.4125 1.9090 1.9090 1.9265 1.9265 2.5654 2.5654 2.5824 2.5824 4.6305 4.6305 4.6318 4.6318 9.8200 9.8200 9.8211 9.8211 k = 0.3592 0.5435 0.2223 ( 4382 PWs) bands (ev): -10.0681 -10.0681 -10.0680 -10.0680 -8.0545 -8.0545 -8.0545 -8.0545 -1.2625 -1.2625 -1.2624 -1.2624 -0.2237 -0.2237 -0.2236 -0.2236 0.4245 0.4245 0.4245 0.4245 1.9034 1.9034 1.9034 1.9034 2.5493 2.5493 2.5494 2.5494 4.6314 4.6314 4.6314 4.6314 9.7753 9.7753 9.7753 9.7753 k = 0.3592 0.5435 0.2223 ( 4382 PWs) bands (ev): -10.0681 -10.0681 -10.0680 -10.0680 -8.0545 -8.0545 -8.0545 -8.0545 -1.2625 -1.2625 -1.2624 -1.2624 -0.2237 -0.2237 -0.2236 -0.2236 0.4245 0.4245 0.4245 0.4245 1.9034 1.9034 1.9034 1.9034 2.5493 2.5493 2.5494 2.5494 4.6314 4.6314 4.6314 4.6314 9.7753 9.7753 9.7753 9.7753 k = 0.3517 0.5322 0.2223 ( 4382 PWs) bands (ev): -10.0664 -10.0664 -10.0663 -10.0663 -8.0630 -8.0630 -8.0629 -8.0629 -1.2694 -1.2694 -1.2694 -1.2694 -0.2146 -0.2146 -0.2146 -0.2146 0.3990 0.3990 0.3991 0.3991 1.9284 1.9284 1.9284 1.9284 2.5925 2.5925 2.5926 2.5926 4.6299 4.6299 4.6300 4.6300 9.8598 9.8598 9.8598 9.8598 k = 0.3442 0.5208 0.2223 ( 4390 PWs) bands (ev): -10.0651 -10.0651 -10.0650 -10.0650 -8.0714 -8.0714 -8.0713 -8.0713 -1.2755 -1.2755 -1.2754 -1.2754 -0.2092 -0.2092 -0.2092 -0.2092 0.3811 0.3811 0.3812 0.3812 1.9529 1.9529 1.9530 1.9530 2.6359 2.6359 2.6360 2.6360 4.6256 4.6256 4.6256 4.6256 9.9099 9.9099 9.9100 9.9100 k = 0.3368 0.5095 0.2223 ( 4384 PWs) bands (ev): -10.0643 -10.0643 -10.0642 -10.0642 -8.0796 -8.0796 -8.0796 -8.0796 -1.2806 -1.2806 -1.2806 -1.2806 -0.2078 -0.2078 -0.2077 -0.2077 0.3715 0.3715 0.3716 0.3716 1.9770 1.9770 1.9770 1.9770 2.6791 2.6791 2.6792 2.6792 4.6187 4.6187 4.6187 4.6187 9.9117 9.9117 9.9117 9.9117 k = 0.3293 0.4982 0.2223 ( 4376 PWs) bands (ev): -10.0640 -10.0640 -10.0639 -10.0639 -8.0877 -8.0877 -8.0876 -8.0876 -1.2850 -1.2850 -1.2850 -1.2850 -0.2101 -0.2101 -0.2101 -0.2101 0.3704 0.3704 0.3704 0.3704 2.0005 2.0005 2.0005 2.0005 2.7215 2.7215 2.7215 2.7215 4.6100 4.6100 4.6100 4.6100 9.9061 9.9061 9.9061 9.9061 k = 0.3218 0.4869 0.2223 ( 4372 PWs) bands (ev): -10.0643 -10.0643 -10.0642 -10.0642 -8.0954 -8.0954 -8.0953 -8.0953 -1.2887 -1.2887 -1.2887 -1.2887 -0.2157 -0.2157 -0.2156 -0.2156 0.3773 0.3773 0.3774 0.3774 2.0235 2.0235 2.0236 2.0236 2.7626 2.7626 2.7626 2.7626 4.5999 4.5999 4.6000 4.6000 9.8996 9.8996 9.8996 9.8996 k = 0.3143 0.4756 0.2223 ( 4376 PWs) bands (ev): -10.0652 -10.0652 -10.0651 -10.0651 -8.1028 -8.1028 -8.1027 -8.1027 -1.2919 -1.2919 -1.2919 -1.2919 -0.2233 -0.2233 -0.2233 -0.2233 0.3917 0.3917 0.3918 0.3918 2.0460 2.0460 2.0460 2.0460 2.8017 2.8017 2.8018 2.8018 4.5894 4.5894 4.5894 4.5894 9.8932 9.8932 9.8932 9.8932 k = 0.3068 0.4642 0.2223 ( 4372 PWs) bands (ev): -10.0668 -10.0668 -10.0667 -10.0667 -8.1098 -8.1098 -8.1098 -8.1098 -1.2947 -1.2947 -1.2946 -1.2946 -0.2319 -0.2319 -0.2318 -0.2318 0.4126 0.4126 0.4127 0.4127 2.0679 2.0679 2.0680 2.0680 2.8384 2.8384 2.8385 2.8385 4.5790 4.5790 4.5790 4.5790 9.8875 9.8875 9.8875 9.8875 k = 0.2993 0.4529 0.2223 ( 4388 PWs) bands (ev): -10.0691 -10.0691 -10.0690 -10.0690 -8.1164 -8.1164 -8.1163 -8.1163 -1.2973 -1.2973 -1.2972 -1.2972 -0.2400 -0.2400 -0.2399 -0.2399 0.4390 0.4390 0.4391 0.4391 2.0892 2.0892 2.0893 2.0893 2.8721 2.8721 2.8721 2.8721 4.5695 4.5695 4.5695 4.5695 9.8828 9.8828 9.8828 9.8828 k = 0.2919 0.4416 0.2223 ( 4392 PWs) bands (ev): -10.0721 -10.0721 -10.0720 -10.0720 -8.1225 -8.1225 -8.1224 -8.1224 -1.2997 -1.2997 -1.2997 -1.2997 -0.2467 -0.2467 -0.2466 -0.2466 0.4700 0.4700 0.4701 0.4701 2.1100 2.1100 2.1100 2.1100 2.9021 2.9021 2.9022 2.9022 4.5616 4.5616 4.5616 4.5616 9.8793 9.8793 9.8793 9.8793 k = 0.2844 0.4303 0.2223 ( 4380 PWs) bands (ev): -10.0758 -10.0758 -10.0757 -10.0757 -8.1280 -8.1280 -8.1280 -8.1280 -1.3023 -1.3023 -1.3022 -1.3022 -0.2508 -0.2508 -0.2508 -0.2508 0.5049 0.5049 0.5049 0.5049 2.1300 2.1300 2.1300 2.1300 2.9281 2.9281 2.9281 2.9281 4.5560 4.5560 4.5561 4.5561 9.8773 9.8773 9.8773 9.8773 k = 0.2769 0.4189 0.2223 ( 4374 PWs) bands (ev): -10.0803 -10.0803 -10.0802 -10.0802 -8.1330 -8.1330 -8.1330 -8.1330 -1.3049 -1.3049 -1.3049 -1.3049 -0.2518 -0.2518 -0.2517 -0.2517 0.5428 0.5428 0.5429 0.5429 2.1493 2.1493 2.1494 2.1494 2.9495 2.9495 2.9496 2.9496 4.5534 4.5534 4.5534 4.5534 9.8771 9.8771 9.8771 9.8771 k = 0.2694 0.4076 0.2223 ( 4370 PWs) bands (ev): -10.0856 -10.0856 -10.0855 -10.0855 -8.1375 -8.1375 -8.1374 -8.1374 -1.3078 -1.3078 -1.3077 -1.3077 -0.2489 -0.2489 -0.2489 -0.2489 0.5834 0.5834 0.5835 0.5835 2.1678 2.1678 2.1679 2.1679 2.9662 2.9662 2.9662 2.9662 4.5541 4.5541 4.5542 4.5542 9.8787 9.8787 9.8787 9.8787 k = 0.2619 0.3963 0.2223 ( 4366 PWs) bands (ev): -10.0916 -10.0916 -10.0915 -10.0915 -8.1413 -8.1413 -8.1413 -8.1413 -1.3109 -1.3109 -1.3108 -1.3108 -0.2419 -0.2419 -0.2418 -0.2418 0.6262 0.6262 0.6262 0.6262 2.1855 2.1855 2.1855 2.1855 2.9778 2.9778 2.9779 2.9779 4.5586 4.5586 4.5586 4.5586 9.8824 9.8824 9.8824 9.8824 k = 0.2544 0.3850 0.2223 ( 4362 PWs) bands (ev): -10.0984 -10.0984 -10.0983 -10.0983 -8.1446 -8.1446 -8.1445 -8.1445 -1.3141 -1.3141 -1.3141 -1.3141 -0.2304 -0.2304 -0.2303 -0.2303 0.6707 0.6707 0.6708 0.6708 2.2021 2.2021 2.2021 2.2021 2.9844 2.9844 2.9845 2.9845 4.5669 4.5669 4.5669 4.5669 9.8883 9.8883 9.8883 9.8883 k = 0.2470 0.3736 0.2223 ( 4362 PWs) bands (ev): -10.1059 -10.1059 -10.1058 -10.1058 -8.1472 -8.1472 -8.1472 -8.1472 -1.3175 -1.3175 -1.3174 -1.3174 -0.2143 -0.2143 -0.2142 -0.2142 0.7168 0.7168 0.7168 0.7168 2.2176 2.2176 2.2177 2.2177 2.9862 2.9862 2.9863 2.9863 4.5790 4.5790 4.5791 4.5791 9.8965 9.8965 9.8965 9.8965 k = 0.2395 0.3623 0.2223 ( 4348 PWs) bands (ev): -10.1141 -10.1141 -10.1140 -10.1140 -8.1493 -8.1493 -8.1492 -8.1492 -1.3208 -1.3208 -1.3208 -1.3208 -0.1936 -0.1936 -0.1936 -0.1936 0.7640 0.7640 0.7641 0.7641 2.2319 2.2319 2.2319 2.2319 2.9835 2.9835 2.9835 2.9835 4.5948 4.5948 4.5949 4.5949 9.9069 9.9069 9.9070 9.9070 k = 0.2320 0.3510 0.2223 ( 4352 PWs) bands (ev): -10.1230 -10.1230 -10.1229 -10.1229 -8.1508 -8.1508 -8.1507 -8.1507 -1.3239 -1.3239 -1.3239 -1.3239 -0.1685 -0.1685 -0.1684 -0.1684 0.8122 0.8122 0.8123 0.8123 2.2447 2.2447 2.2447 2.2447 2.9767 2.9767 2.9768 2.9768 4.6139 4.6139 4.6139 4.6139 9.9195 9.9195 9.9196 9.9196 k = 0.2245 0.3397 0.2223 ( 4352 PWs) bands (ev): -10.1325 -10.1325 -10.1324 -10.1324 -8.1517 -8.1517 -8.1517 -8.1517 -1.3267 -1.3267 -1.3267 -1.3267 -0.1390 -0.1390 -0.1389 -0.1389 0.8612 0.8612 0.8613 0.8613 2.2558 2.2558 2.2558 2.2558 2.9666 2.9666 2.9666 2.9666 4.6357 4.6357 4.6357 4.6357 9.9336 9.9336 9.9336 9.9336 k = 0.2170 0.3284 0.2223 ( 4360 PWs) bands (ev): -10.1426 -10.1426 -10.1425 -10.1425 -8.1522 -8.1522 -8.1521 -8.1521 -1.3289 -1.3289 -1.3289 -1.3289 -0.1053 -0.1053 -0.1052 -0.1052 0.9107 0.9107 0.9108 0.9108 2.2650 2.2650 2.2651 2.2651 2.9537 2.9537 2.9538 2.9538 4.6597 4.6597 4.6597 4.6597 9.9445 9.9445 9.9445 9.9445 k = 0.2095 0.3170 0.2223 ( 4360 PWs) bands (ev): -10.1531 -10.1531 -10.1531 -10.1531 -8.1521 -8.1521 -8.1521 -8.1521 -1.3305 -1.3305 -1.3304 -1.3304 -0.0678 -0.0678 -0.0677 -0.0677 0.9606 0.9606 0.9607 0.9607 2.2721 2.2721 2.2721 2.2721 2.9391 2.9391 2.9391 2.9391 4.6852 4.6852 4.6852 4.6852 9.9041 9.9041 9.9041 9.9041 k = 0.2021 0.3057 0.2223 ( 4368 PWs) bands (ev): -10.1642 -10.1642 -10.1641 -10.1641 -8.1517 -8.1517 -8.1516 -8.1516 -1.3311 -1.3311 -1.3311 -1.3311 -0.0266 -0.0266 -0.0265 -0.0265 1.0107 1.0107 1.0108 1.0108 2.2767 2.2767 2.2767 2.2767 2.9233 2.9233 2.9234 2.9234 4.7115 4.7115 4.7116 4.7116 9.8156 9.8156 9.8156 9.8156 k = 0.1946 0.2944 0.2223 ( 4364 PWs) bands (ev): -10.1756 -10.1756 -10.1755 -10.1755 -8.1508 -8.1508 -8.1507 -8.1507 -1.3308 -1.3308 -1.3307 -1.3307 0.0180 0.0180 0.0180 0.0180 1.0607 1.0607 1.0608 1.0608 2.2785 2.2785 2.2785 2.2785 2.9075 2.9075 2.9075 2.9075 4.7379 4.7379 4.7380 4.7380 9.7228 9.7228 9.7229 9.7229 k = 0.1871 0.2831 0.2223 ( 4366 PWs) bands (ev): -10.1874 -10.1874 -10.1873 -10.1873 -8.1495 -8.1495 -8.1495 -8.1495 -1.3293 -1.3293 -1.3292 -1.3292 0.0656 0.0656 0.0656 0.0656 1.1106 1.1106 1.1107 1.1107 2.2772 2.2772 2.2772 2.2772 2.8922 2.8922 2.8922 2.8922 4.7638 4.7638 4.7638 4.7638 9.6302 9.6302 9.6303 9.6303 k = 0.1796 0.2717 0.2223 ( 4362 PWs) bands (ev): -10.1994 -10.1994 -10.1993 -10.1993 -8.1480 -8.1480 -8.1479 -8.1479 -1.3265 -1.3265 -1.3265 -1.3265 0.1159 0.1159 0.1159 0.1159 1.1602 1.1602 1.1602 1.1602 2.2725 2.2725 2.2726 2.2726 2.8783 2.8783 2.8783 2.8783 4.7883 4.7883 4.7883 4.7883 9.5390 9.5390 9.5391 9.5391 k = 0.1721 0.2604 0.2223 ( 4368 PWs) bands (ev): -10.2115 -10.2115 -10.2114 -10.2114 -8.1462 -8.1462 -8.1461 -8.1461 -1.3225 -1.3225 -1.3225 -1.3225 0.1686 0.1686 0.1687 0.1687 1.2092 1.2092 1.2093 1.2093 2.2644 2.2644 2.2644 2.2644 2.8663 2.8663 2.8664 2.8664 4.8108 4.8108 4.8109 4.8109 9.4501 9.4501 9.4502 9.4502 k = 0.1646 0.2491 0.2223 ( 4368 PWs) bands (ev): -10.2238 -10.2238 -10.2237 -10.2237 -8.1441 -8.1441 -8.1440 -8.1440 -1.3172 -1.3172 -1.3171 -1.3171 0.2234 0.2234 0.2235 0.2235 1.2575 1.2575 1.2576 1.2576 2.2527 2.2527 2.2527 2.2527 2.8568 2.8568 2.8569 2.8569 4.8308 4.8308 4.8308 4.8308 9.3642 9.3642 9.3643 9.3643 k = 0.1572 0.2378 0.2223 ( 4368 PWs) bands (ev): -10.2361 -10.2361 -10.2360 -10.2360 -8.1419 -8.1419 -8.1418 -8.1418 -1.3105 -1.3105 -1.3105 -1.3105 0.2800 0.2800 0.2800 0.2800 1.3051 1.3051 1.3051 1.3051 2.2376 2.2376 2.2376 2.2376 2.8500 2.8500 2.8501 2.8501 4.8476 4.8476 4.8476 4.8476 9.2820 9.2820 9.2821 9.2821 k = 0.1497 0.2265 0.2223 ( 4360 PWs) bands (ev): -10.2484 -10.2484 -10.2483 -10.2483 -8.1395 -8.1395 -8.1394 -8.1394 -1.3025 -1.3025 -1.3025 -1.3025 0.3379 0.3379 0.3380 0.3380 1.3516 1.3516 1.3517 1.3517 2.2194 2.2194 2.2194 2.2194 2.8460 2.8460 2.8461 2.8461 4.8608 4.8608 4.8608 4.8608 9.2040 9.2040 9.2041 9.2041 k = 0.1422 0.2151 0.2223 ( 4364 PWs) bands (ev): -10.2606 -10.2606 -10.2605 -10.2605 -8.1370 -8.1370 -8.1370 -8.1370 -1.2933 -1.2933 -1.2933 -1.2933 0.3969 0.3969 0.3970 0.3970 1.3970 1.3970 1.3970 1.3970 2.1984 2.1984 2.1985 2.1985 2.8447 2.8447 2.8448 2.8448 4.8699 4.8699 4.8699 4.8699 9.1309 9.1309 9.1309 9.1309 k = 0.1347 0.2038 0.2223 ( 4364 PWs) bands (ev): -10.2726 -10.2726 -10.2725 -10.2725 -8.1345 -8.1345 -8.1344 -8.1344 -1.2829 -1.2829 -1.2828 -1.2828 0.4565 0.4565 0.4566 0.4566 1.4410 1.4410 1.4410 1.4410 2.1754 2.1754 2.1754 2.1754 2.8459 2.8459 2.8460 2.8460 4.8746 4.8746 4.8747 4.8747 9.0629 9.0629 9.0630 9.0630 k = 0.1272 0.1925 0.2223 ( 4344 PWs) bands (ev): -10.2843 -10.2843 -10.2842 -10.2842 -8.1319 -8.1319 -8.1319 -8.1319 -1.2714 -1.2714 -1.2714 -1.2714 0.5164 0.5164 0.5165 0.5165 1.4834 1.4834 1.4835 1.4835 2.1509 2.1509 2.1509 2.1509 2.8493 2.8493 2.8494 2.8494 4.8748 4.8748 4.8748 4.8748 9.0007 9.0007 9.0007 9.0007 k = 0.1197 0.1812 0.2223 ( 4350 PWs) bands (ev): -10.2957 -10.2957 -10.2956 -10.2956 -8.1294 -8.1294 -8.1293 -8.1293 -1.2590 -1.2590 -1.2589 -1.2589 0.5762 0.5762 0.5762 0.5762 1.5240 1.5240 1.5240 1.5240 2.1256 2.1256 2.1257 2.1257 2.8546 2.8546 2.8547 2.8547 4.8703 4.8703 4.8703 4.8703 8.9442 8.9442 8.9443 8.9443 k = 0.1123 0.1698 0.2223 ( 4346 PWs) bands (ev): -10.3068 -10.3068 -10.3067 -10.3067 -8.1269 -8.1269 -8.1268 -8.1268 -1.2457 -1.2457 -1.2457 -1.2457 0.6354 0.6354 0.6354 0.6354 1.5623 1.5623 1.5624 1.5624 2.1004 2.1004 2.1004 2.1004 2.8615 2.8615 2.8615 2.8615 4.8611 4.8611 4.8611 4.8611 8.8938 8.8938 8.8939 8.8939 k = 0.1048 0.1585 0.2223 ( 4342 PWs) bands (ev): -10.3174 -10.3174 -10.3173 -10.3173 -8.1244 -8.1244 -8.1244 -8.1244 -1.2318 -1.2318 -1.2318 -1.2318 0.6935 0.6935 0.6936 0.6936 1.5981 1.5981 1.5981 1.5981 2.0761 2.0761 2.0762 2.0762 2.8695 2.8695 2.8696 2.8696 4.8475 4.8475 4.8476 4.8476 8.8495 8.8495 8.8495 8.8495 k = 0.0973 0.1472 0.2223 ( 4342 PWs) bands (ev): -10.3275 -10.3275 -10.3274 -10.3274 -8.1221 -8.1221 -8.1220 -8.1220 -1.2175 -1.2175 -1.2175 -1.2175 0.7503 0.7503 0.7503 0.7503 1.6305 1.6305 1.6305 1.6305 2.0538 2.0538 2.0539 2.0539 2.8785 2.8785 2.8785 2.8785 4.8298 4.8298 4.8299 4.8299 8.8110 8.8110 8.8111 8.8111 k = 0.0898 0.1359 0.2223 ( 4346 PWs) bands (ev): -10.3371 -10.3371 -10.3370 -10.3370 -8.1198 -8.1198 -8.1198 -8.1198 -1.2030 -1.2030 -1.2029 -1.2029 0.8051 0.8051 0.8052 0.8052 1.6587 1.6587 1.6588 1.6588 2.0347 2.0347 2.0347 2.0347 2.8879 2.8879 2.8880 2.8880 4.8085 4.8085 4.8085 4.8085 8.7783 8.7783 8.7784 8.7784 k = 0.0823 0.1245 0.2223 ( 4350 PWs) bands (ev): -10.3461 -10.3461 -10.3461 -10.3461 -8.1177 -8.1177 -8.1176 -8.1176 -1.1884 -1.1884 -1.1883 -1.1883 0.8576 0.8576 0.8576 0.8576 1.6818 1.6818 1.6819 1.6819 2.0201 2.0201 2.0201 2.0201 2.8977 2.8977 2.8978 2.8978 4.7841 4.7841 4.7841 4.7841 8.7511 8.7511 8.7512 8.7512 k = 0.0748 0.1132 0.2223 ( 4354 PWs) bands (ev): -10.3545 -10.3545 -10.3544 -10.3544 -8.1157 -8.1157 -8.1157 -8.1157 -1.1740 -1.1740 -1.1740 -1.1740 0.9072 0.9072 0.9073 0.9073 1.6986 1.6986 1.6986 1.6986 2.0112 2.0112 2.0113 2.0113 2.9075 2.9075 2.9076 2.9076 4.7574 4.7574 4.7574 4.7574 8.7289 8.7289 8.7289 8.7289 k = 0.0674 0.1019 0.2223 ( 4350 PWs) bands (ev): -10.3622 -10.3622 -10.3621 -10.3621 -8.1139 -8.1139 -8.1138 -8.1138 -1.1601 -1.1601 -1.1600 -1.1600 0.9537 0.9537 0.9538 0.9538 1.7084 1.7084 1.7085 1.7085 2.0090 2.0090 2.0090 2.0090 2.9171 2.9171 2.9171 2.9171 4.7292 4.7292 4.7292 4.7292 8.7113 8.7113 8.7113 8.7113 k = 0.0599 0.0906 0.2223 ( 4350 PWs) bands (ev): -10.3692 -10.3692 -10.3691 -10.3691 -8.1122 -8.1122 -8.1122 -8.1122 -1.1468 -1.1468 -1.1467 -1.1467 0.9965 0.9965 0.9966 0.9966 1.7116 1.7116 1.7116 1.7116 2.0131 2.0131 2.0131 2.0131 2.9262 2.9262 2.9262 2.9262 4.7004 4.7004 4.7004 4.7004 8.6978 8.6978 8.6978 8.6978 k = 0.0524 0.0793 0.2223 ( 4350 PWs) bands (ev): -10.3755 -10.3755 -10.3754 -10.3754 -8.1108 -8.1108 -8.1107 -8.1107 -1.1344 -1.1344 -1.1344 -1.1344 1.0354 1.0354 1.0355 1.0355 1.7092 1.7092 1.7093 1.7093 2.0224 2.0224 2.0225 2.0225 2.9346 2.9346 2.9347 2.9347 4.6719 4.6719 4.6719 4.6719 8.6878 8.6878 8.6879 8.6879 k = 0.0449 0.0679 0.2223 ( 4350 PWs) bands (ev): -10.3809 -10.3809 -10.3808 -10.3808 -8.1095 -8.1095 -8.1094 -8.1094 -1.1231 -1.1231 -1.1231 -1.1231 1.0700 1.0700 1.0700 1.0700 1.7032 1.7032 1.7032 1.7032 2.0350 2.0350 2.0351 2.0351 2.9422 2.9422 2.9423 2.9423 4.6446 4.6446 4.6446 4.6446 8.6809 8.6809 8.6810 8.6810 k = 0.0374 0.0566 0.2223 ( 4342 PWs) bands (ev): -10.3856 -10.3856 -10.3855 -10.3855 -8.1084 -8.1084 -8.1083 -8.1083 -1.1132 -1.1132 -1.1132 -1.1132 1.0999 1.0999 1.0999 1.0999 1.6951 1.6951 1.6952 1.6952 2.0490 2.0490 2.0491 2.0491 2.9489 2.9489 2.9490 2.9490 4.6196 4.6196 4.6196 4.6196 8.6764 8.6764 8.6765 8.6765 k = 0.0299 0.0453 0.2223 ( 4354 PWs) bands (ev): -10.3895 -10.3895 -10.3894 -10.3894 -8.1075 -8.1075 -8.1074 -8.1074 -1.1048 -1.1048 -1.1048 -1.1048 1.1248 1.1248 1.1249 1.1249 1.6867 1.6867 1.6867 1.6867 2.0627 2.0627 2.0627 2.0627 2.9545 2.9545 2.9545 2.9545 4.5977 4.5977 4.5977 4.5977 8.6738 8.6738 8.6738 8.6738 k = 0.0225 0.0340 0.2223 ( 4350 PWs) bands (ev): -10.3925 -10.3925 -10.3924 -10.3924 -8.1067 -8.1067 -8.1067 -8.1067 -1.0981 -1.0981 -1.0981 -1.0981 1.1446 1.1446 1.1447 1.1447 1.6790 1.6790 1.6790 1.6790 2.0746 2.0746 2.0747 2.0747 2.9589 2.9589 2.9590 2.9590 4.5797 4.5797 4.5797 4.5797 8.6725 8.6725 8.6725 8.6725 k = 0.0150 0.0226 0.2223 ( 4344 PWs) bands (ev): -10.3946 -10.3946 -10.3946 -10.3946 -8.1062 -8.1062 -8.1062 -8.1062 -1.0932 -1.0932 -1.0932 -1.0932 1.1589 1.1589 1.1590 1.1590 1.6729 1.6729 1.6729 1.6729 2.0839 2.0839 2.0839 2.0839 2.9621 2.9621 2.9621 2.9621 4.5663 4.5663 4.5663 4.5663 8.6720 8.6720 8.6720 8.6720 k = 0.0075 0.0113 0.2223 ( 4336 PWs) bands (ev): -10.3959 -10.3959 -10.3958 -10.3958 -8.1059 -8.1059 -8.1059 -8.1059 -1.0902 -1.0902 -1.0902 -1.0902 1.1676 1.1676 1.1677 1.1677 1.6690 1.6690 1.6691 1.6691 2.0897 2.0897 2.0898 2.0898 2.9640 2.9640 2.9641 2.9641 4.5580 4.5580 4.5581 4.5581 8.6719 8.6719 8.6719 8.6719 k = 0.0000 0.0000 0.2223 ( 4332 PWs) bands (ev): -10.3964 -10.3964 -10.3963 -10.3963 -8.1058 -8.1058 -8.1058 -8.1058 -1.0892 -1.0892 -1.0892 -1.0892 1.1705 1.1705 1.1706 1.1706 1.6677 1.6677 1.6677 1.6677 2.0917 2.0917 2.0918 2.0918 2.9647 2.9647 2.9647 2.9647 4.5553 4.5553 4.5553 4.5553 8.6719 8.6719 8.6719 8.6719 k = 0.0000 0.0000 0.2223 ( 4332 PWs) bands (ev): -10.3964 -10.3964 -10.3963 -10.3963 -8.1058 -8.1058 -8.1058 -8.1058 -1.0892 -1.0892 -1.0892 -1.0892 1.1705 1.1705 1.1706 1.1706 1.6677 1.6677 1.6677 1.6677 2.0917 2.0917 2.0918 2.0918 2.9647 2.9647 2.9647 2.9647 4.5553 4.5553 4.5553 4.5553 8.6719 8.6719 8.6719 8.6719 k = 0.0000 0.0000 0.2092 ( 4336 PWs) bands (ev): -10.4175 -10.4175 -10.3745 -10.3745 -8.1502 -8.1502 -8.0617 -8.0617 -1.1465 -1.1465 -1.0308 -1.0308 1.1488 1.1488 1.1900 1.1900 1.6449 1.6449 1.6901 1.6901 2.0781 2.0781 2.1063 2.1063 2.9615 2.9615 2.9685 2.9685 4.5155 4.5155 4.5976 4.5976 8.6524 8.6524 8.6854 8.6854 k = 0.0000 0.0000 0.1961 ( 4344 PWs) bands (ev): -10.4378 -10.4378 -10.3521 -10.3521 -8.1948 -8.1948 -8.0184 -8.0184 -1.2024 -1.2024 -0.9716 -0.9716 1.1253 1.1253 1.2064 1.2064 1.6228 1.6228 1.7113 1.7113 2.0654 2.0654 2.1216 2.1216 2.9589 2.9589 2.9729 2.9729 4.4784 4.4784 4.6421 4.6421 8.6273 8.6273 8.6922 8.6922 k = 0.0000 0.0000 0.1831 ( 4350 PWs) bands (ev): -10.4573 -10.4573 -10.3294 -10.3294 -8.2390 -8.2390 -7.9760 -7.9760 -1.2566 -1.2566 -0.9120 -0.9120 1.1003 1.1003 1.2191 1.2191 1.6026 1.6026 1.7308 1.7308 2.0536 2.0536 2.1378 2.1378 2.9570 2.9570 2.9778 2.9778 4.4444 4.4444 4.6883 4.6883 8.5975 8.5975 8.6922 8.6922 k = 0.0000 0.0000 0.1700 ( 4354 PWs) bands (ev): -10.4757 -10.4757 -10.3064 -10.3064 -8.2827 -8.2827 -7.9350 -7.9350 -1.3087 -1.3087 -0.8522 -0.8522 1.0743 1.0743 1.2272 1.2272 1.5855 1.5855 1.7479 1.7479 2.0427 2.0427 2.1545 2.1545 2.9557 2.9557 2.9831 2.9831 4.4134 4.4134 4.7359 4.7359 8.5637 8.5637 8.6849 8.6849 k = 0.0000 0.0000 0.1569 ( 4344 PWs) bands (ev): -10.4931 -10.4931 -10.2835 -10.2835 -8.3254 -8.3254 -7.8955 -7.8955 -1.3585 -1.3585 -0.7928 -0.7928 1.0474 1.0474 1.2301 1.2301 1.5726 1.5726 1.7625 1.7625 2.0327 2.0327 2.1717 2.1717 2.9551 2.9551 2.9888 2.9888 4.3857 4.3857 4.7842 4.7842 8.5266 8.5266 8.6695 8.6695 k = 0.0000 0.0000 0.1438 ( 4350 PWs) bands (ev): -10.5093 -10.5093 -10.2607 -10.2607 -8.3668 -8.3668 -7.8579 -7.8579 -1.4057 -1.4057 -0.7341 -0.7341 1.0198 1.0198 1.2274 1.2274 1.5648 1.5648 1.7744 1.7744 2.0236 2.0236 2.1890 2.1890 2.9551 2.9551 2.9946 2.9946 4.3612 4.3612 4.8327 4.8327 8.4871 8.4871 8.6372 8.6372 k = 0.0000 0.0000 0.1308 ( 4348 PWs) bands (ev): -10.5243 -10.5243 -10.2384 -10.2384 -8.4065 -8.4065 -7.8225 -7.8225 -1.4499 -1.4499 -0.6766 -0.6766 0.9916 0.9916 1.2196 1.2196 1.5621 1.5621 1.7835 1.7835 2.0154 2.0154 2.2061 2.2061 2.9557 2.9557 3.0006 3.0006 4.3398 4.3398 4.8808 4.8808 8.4461 8.4461 8.5799 8.5799 k = 0.0000 0.0000 0.1177 ( 4342 PWs) bands (ev): -10.5380 -10.5380 -10.2168 -10.2168 -8.4442 -8.4442 -7.7895 -7.7895 -1.4909 -1.4909 -0.6208 -0.6208 0.9632 0.9632 1.2079 1.2079 1.5639 1.5639 1.7900 1.7900 2.0082 2.0082 2.2227 2.2227 2.9567 2.9567 3.0066 3.0066 4.3214 4.3214 4.9277 4.9277 8.4046 8.4046 8.5205 8.5205 k = 0.0000 0.0000 0.1046 ( 4340 PWs) bands (ev): -10.5504 -10.5504 -10.1963 -10.1963 -8.4795 -8.4795 -7.7592 -7.7592 -1.5285 -1.5285 -0.5673 -0.5673 0.9347 0.9347 1.1936 1.1936 1.5691 1.5691 1.7941 1.7941 2.0020 2.0020 2.2384 2.2384 2.9580 2.9580 3.0124 3.0124 4.3059 4.3059 4.9727 4.9727 8.3639 8.3639 8.4656 8.4656 k = 0.0000 0.0000 0.0915 ( 4344 PWs) bands (ev): -10.5614 -10.5614 -10.1770 -10.1770 -8.5119 -8.5119 -7.7318 -7.7318 -1.5623 -1.5623 -0.5167 -0.5167 0.9066 0.9066 1.1782 1.1782 1.5767 1.5767 1.7959 1.7959 1.9968 1.9968 2.2528 2.2528 2.9596 2.9596 3.0180 3.0180 4.2931 4.2931 5.0150 5.0150 8.3251 8.3251 8.4160 8.4160 k = 0.0000 0.0000 0.0785 ( 4340 PWs) bands (ev): -10.5710 -10.5710 -10.1595 -10.1595 -8.5411 -8.5411 -7.7076 -7.7076 -1.5921 -1.5921 -0.4699 -0.4699 0.8794 0.8794 1.1630 1.1630 1.5857 1.5857 1.7959 1.7959 1.9925 1.9925 2.2659 2.2659 2.9612 2.9612 3.0233 3.0233 4.2827 4.2827 5.0539 5.0539 8.2893 8.2893 8.3720 8.3720 k = 0.0000 0.0000 0.0654 ( 4336 PWs) bands (ev): -10.5792 -10.5792 -10.1438 -10.1438 -8.5666 -8.5666 -7.6867 -7.6867 -1.6177 -1.6177 -0.4277 -0.4277 0.8539 0.8539 1.1489 1.1489 1.5951 1.5951 1.7945 1.7945 1.9892 1.9892 2.2772 2.2772 2.9629 2.9629 3.0280 3.0280 4.2745 4.2745 5.0884 5.0884 8.2577 8.2577 8.3337 8.3337 k = 0.0000 0.0000 0.0523 ( 4340 PWs) bands (ev): -10.5859 -10.5859 -10.1305 -10.1305 -8.5881 -8.5881 -7.6694 -7.6694 -1.6390 -1.6390 -0.3911 -0.3911 0.8309 0.8309 1.1367 1.1367 1.6041 1.6041 1.7921 1.7921 1.9865 1.9865 2.2867 2.2867 2.9644 2.9644 3.0321 3.0321 4.2682 4.2682 5.1180 5.1180 8.2311 8.2311 8.3015 8.3015 k = 0.0000 0.0000 0.0392 ( 4335 PWs) bands (ev): -10.5912 -10.5912 -10.1198 -10.1198 -8.6052 -8.6052 -7.6558 -7.6558 -1.6557 -1.6557 -0.3612 -0.3612 0.8115 0.8115 1.1268 1.1268 1.6121 1.6121 1.7894 1.7894 1.9846 1.9846 2.2942 2.2942 2.9657 2.9657 3.0355 3.0355 4.2636 4.2636 5.1418 5.1418 8.2100 8.2100 8.2757 8.2757 k = 0.0000 0.0000 0.0262 ( 4335 PWs) bands (ev): -10.5949 -10.5949 -10.1120 -10.1120 -8.6177 -8.6177 -7.6459 -7.6459 -1.6677 -1.6677 -0.3389 -0.3389 0.7968 0.7968 1.1195 1.1195 1.6184 1.6184 1.7869 1.7869 1.9833 1.9833 2.2996 2.2996 2.9667 2.9667 3.0380 3.0380 4.2605 4.2605 5.1592 5.1592 8.1947 8.1947 8.2568 8.2568 k = 0.0000 0.0000 0.0131 ( 4339 PWs) bands (ev): -10.5972 -10.5972 -10.1072 -10.1072 -8.6253 -8.6253 -7.6400 -7.6400 -1.6750 -1.6750 -0.3252 -0.3252 0.7875 0.7875 1.1151 1.1151 1.6224 1.6224 1.7851 1.7851 1.9826 1.9826 2.3028 2.3028 2.9673 2.9673 3.0395 3.0395 4.2587 4.2587 5.1699 5.1699 8.1856 8.1856 8.2453 8.2453 k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -10.5979 -10.5979 -10.1055 -10.1055 -8.6278 -8.6278 -7.6380 -7.6380 -1.6774 -1.6774 -0.3205 -0.3205 0.7843 0.7843 1.1136 1.1136 1.6238 1.6238 1.7845 1.7845 1.9823 1.9823 2.3039 2.3039 2.9675 2.9675 3.0400 3.0400 4.2581 4.2581 5.1735 5.1735 8.1825 8.1825 8.2414 8.2414 k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -10.5979 -10.5979 -10.1055 -10.1055 -8.6278 -8.6278 -7.6380 -7.6380 -1.6774 -1.6774 -0.3205 -0.3205 0.7843 0.7843 1.1136 1.1136 1.6238 1.6238 1.7845 1.7845 1.9823 1.9823 2.3039 2.3039 2.9675 2.9675 3.0400 3.0400 4.2581 4.2581 5.1735 5.1735 8.1825 8.1825 8.2414 8.2414 k =-0.0114 0.0075 0.0000 ( 4331 PWs) bands (ev): -10.5976 -10.5976 -10.1053 -10.1053 -8.6275 -8.6275 -7.6380 -7.6380 -1.6771 -1.6771 -0.3209 -0.3209 0.7833 0.7833 1.1120 1.1120 1.6210 1.6210 1.7805 1.7805 1.9826 1.9826 2.3045 2.3045 2.9669 2.9669 3.0384 3.0384 4.2581 4.2581 5.1729 5.1729 8.1840 8.1840 8.2471 8.2471 k =-0.0227 0.0150-0.0000 ( 4339 PWs) bands (ev): -10.5964 -10.5964 -10.1044 -10.1044 -8.6265 -8.6265 -7.6378 -7.6378 -1.6762 -1.6762 -0.3222 -0.3222 0.7804 0.7804 1.1073 1.1073 1.6126 1.6126 1.7688 1.7688 1.9831 1.9831 2.3063 2.3063 2.9650 2.9650 3.0335 3.0335 4.2579 4.2579 5.1712 5.1712 8.1884 8.1884 8.2642 8.2642 k =-0.0341 0.0225-0.0000 ( 4341 PWs) bands (ev): -10.5946 -10.5946 -10.1031 -10.1031 -8.6249 -8.6249 -7.6375 -7.6375 -1.6747 -1.6747 -0.3243 -0.3243 0.7754 0.7754 1.0993 1.0993 1.5990 1.5990 1.7498 1.7498 1.9838 1.9838 2.3089 2.3089 2.9617 2.9617 3.0256 3.0256 4.2577 4.2577 5.1683 5.1683 8.1957 8.1957 8.2925 8.2925 k =-0.0455 0.0300 0.0000 ( 4333 PWs) bands (ev): -10.5919 -10.5919 -10.1011 -10.1011 -8.6226 -8.6226 -7.6371 -7.6371 -1.6726 -1.6726 -0.3273 -0.3273 0.7685 0.7685 1.0880 1.0880 1.5808 1.5808 1.7243 1.7243 1.9842 1.9842 2.3118 2.3118 2.9568 2.9568 3.0152 3.0152 4.2573 4.2573 5.1643 5.1643 8.2058 8.2058 8.3317 8.3317 k =-0.0568 0.0376-0.0000 ( 4335 PWs) bands (ev): -10.5886 -10.5886 -10.0987 -10.0987 -8.6197 -8.6197 -7.6366 -7.6366 -1.6699 -1.6699 -0.3310 -0.3310 0.7598 0.7598 1.0734 1.0734 1.5584 1.5584 1.6930 1.6930 1.9840 1.9840 2.3145 2.3145 2.9495 2.9495 3.0027 3.0027 4.2568 4.2568 5.1592 5.1592 8.2186 8.2186 8.3812 8.3812 k =-0.0682 0.0451-0.0000 ( 4337 PWs) bands (ev): -10.5845 -10.5845 -10.0957 -10.0957 -8.6162 -8.6162 -7.6361 -7.6361 -1.6667 -1.6667 -0.3356 -0.3356 0.7491 0.7491 1.0552 1.0552 1.5325 1.5325 1.6571 1.6571 1.9827 1.9827 2.3167 2.3167 2.9391 2.9391 2.9895 2.9895 4.2561 4.2561 5.1531 5.1531 8.2337 8.2337 8.4401 8.4401 k =-0.0795 0.0526 0.0000 ( 4337 PWs) bands (ev): -10.5797 -10.5797 -10.0922 -10.0922 -8.6120 -8.6120 -7.6354 -7.6354 -1.6629 -1.6629 -0.3409 -0.3409 0.7367 0.7367 1.0332 1.0332 1.5035 1.5035 1.6176 1.6176 1.9801 1.9801 2.3178 2.3178 2.9243 2.9243 2.9769 2.9769 4.2553 4.2553 5.1460 5.1460 8.2511 8.2511 8.5057 8.5057 k =-0.0909 0.0601-0.0000 ( 4333 PWs) bands (ev): -10.5743 -10.5743 -10.0882 -10.0882 -8.6073 -8.6073 -7.6346 -7.6346 -1.6586 -1.6586 -0.3469 -0.3469 0.7225 0.7225 1.0074 1.0074 1.4720 1.4720 1.5757 1.5757 1.9760 1.9760 2.3176 2.3176 2.9045 2.9045 2.9656 2.9656 4.2542 4.2542 5.1380 5.1380 8.2704 8.2704 8.5672 8.5672 k =-0.1023 0.0676-0.0000 ( 4341 PWs) bands (ev): -10.5682 -10.5682 -10.0837 -10.0837 -8.6020 -8.6020 -7.6337 -7.6337 -1.6537 -1.6537 -0.3537 -0.3537 0.7066 0.7066 0.9773 0.9773 1.4384 1.4384 1.5323 1.5323 1.9700 1.9700 2.3159 2.3159 2.8801 2.8801 2.9557 2.9557 4.2529 4.2529 5.1291 5.1291 8.2912 8.2912 8.6159 8.6159 k =-0.1136 0.0751-0.0000 ( 4335 PWs) bands (ev): -10.5614 -10.5614 -10.0788 -10.0788 -8.5962 -8.5962 -7.6327 -7.6327 -1.6484 -1.6484 -0.3611 -0.3611 0.6891 0.6891 0.9428 0.9428 1.4029 1.4029 1.4886 1.4886 1.9621 1.9621 2.3124 2.3124 2.8521 2.8521 2.9464 2.9464 4.2512 4.2512 5.1195 5.1195 8.3132 8.3132 8.6632 8.6632 k =-0.1250 0.0826 0.0000 ( 4335 PWs) bands (ev): -10.5541 -10.5541 -10.0734 -10.0734 -8.5898 -8.5898 -7.6317 -7.6317 -1.6425 -1.6425 -0.3691 -0.3691 0.6700 0.6700 0.9037 0.9037 1.3661 1.3661 1.4454 1.4454 1.9522 1.9522 2.3071 2.3071 2.8213 2.8213 2.9373 2.9373 4.2493 4.2493 5.1091 5.1091 8.3359 8.3359 8.7128 8.7128 k =-0.1364 0.0901-0.0000 ( 4341 PWs) bands (ev): -10.5461 -10.5461 -10.0676 -10.0676 -8.5830 -8.5830 -7.6306 -7.6306 -1.6363 -1.6363 -0.3777 -0.3777 0.6495 0.6495 0.8598 0.8598 1.3284 1.3284 1.4035 1.4035 1.9404 1.9404 2.2997 2.2997 2.7883 2.7883 2.9283 2.9283 4.2469 4.2469 5.0980 5.0980 8.3589 8.3589 8.7651 8.7651 k =-0.1477 0.0976 0.0000 ( 4345 PWs) bands (ev): -10.5377 -10.5377 -10.0615 -10.0615 -8.5757 -8.5757 -7.6294 -7.6294 -1.6296 -1.6296 -0.3868 -0.3868 0.6277 0.6277 0.8112 0.8112 1.2903 1.2903 1.3632 1.3632 1.9265 1.9265 2.2902 2.2902 2.7536 2.7536 2.9191 2.9191 4.2442 4.2442 5.0864 5.0864 8.3815 8.3815 8.8196 8.8196 k =-0.1591 0.1051 0.0000 ( 4351 PWs) bands (ev): -10.5287 -10.5287 -10.0549 -10.0549 -8.5679 -8.5679 -7.6281 -7.6281 -1.6226 -1.6226 -0.3964 -0.3964 0.6045 0.6045 0.7581 0.7581 1.2524 1.2524 1.3247 1.3247 1.9108 1.9108 2.2785 2.2785 2.7178 2.7178 2.9098 2.9098 4.2411 4.2411 5.0742 5.0742 8.4032 8.4032 8.8754 8.8754 k =-0.1705 0.1127-0.0000 ( 4347 PWs) bands (ev): -10.5193 -10.5193 -10.0481 -10.0481 -8.5598 -8.5598 -7.6268 -7.6268 -1.6152 -1.6152 -0.4064 -0.4064 0.5801 0.5801 0.7009 0.7009 1.2151 1.2151 1.2880 1.2880 1.8931 1.8931 2.2645 2.2645 2.6815 2.6815 2.9004 2.9004 4.2375 4.2375 5.0616 5.0616 8.4234 8.4234 8.9315 8.9315 k =-0.1818 0.1202-0.0000 ( 4367 PWs) bands (ev): -10.5094 -10.5094 -10.0410 -10.0410 -8.5513 -8.5513 -7.6254 -7.6254 -1.6074 -1.6074 -0.4168 -0.4168 0.5546 0.5546 0.6400 0.6400 1.1789 1.1789 1.2531 1.2531 1.8737 1.8737 2.2481 2.2481 2.6451 2.6451 2.8908 2.8908 4.2336 4.2336 5.0485 5.0485 8.4415 8.4415 8.9862 8.9862 k =-0.1932 0.1277 0.0000 ( 4363 PWs) bands (ev): -10.4992 -10.4992 -10.0335 -10.0335 -8.5425 -8.5425 -7.6240 -7.6240 -1.5994 -1.5994 -0.4275 -0.4275 0.5279 0.5279 0.5764 0.5764 1.1439 1.1439 1.2198 1.2198 1.8525 1.8525 2.2290 2.2290 2.6093 2.6093 2.8811 2.8811 4.2292 4.2292 5.0352 5.0352 8.4570 8.4570 9.0376 9.0376 k =-0.2045 0.1352 0.0000 ( 4367 PWs) bands (ev): -10.4887 -10.4887 -10.0259 -10.0259 -8.5335 -8.5335 -7.6226 -7.6226 -1.5912 -1.5912 -0.4384 -0.4384 0.4980 0.4980 0.5127 0.5127 1.1104 1.1104 1.1882 1.1882 1.8297 1.8297 2.2074 2.2074 2.5745 2.5745 2.8715 2.8715 4.2244 4.2244 5.0216 5.0216 8.4693 8.4693 9.0834 9.0834 k =-0.2159 0.1427-0.0000 ( 4363 PWs) bands (ev): -10.4778 -10.4778 -10.0181 -10.0181 -8.5242 -8.5242 -7.6211 -7.6211 -1.5827 -1.5827 -0.4496 -0.4496 0.4397 0.4397 0.4749 0.4749 1.0783 1.0783 1.1581 1.1581 1.8053 1.8053 2.1830 2.1830 2.5413 2.5413 2.8618 2.8618 4.2192 4.2192 5.0079 5.0079 8.4779 8.4779 9.1212 9.1212 k =-0.2273 0.1502 0.0000 ( 4363 PWs) bands (ev): -10.4668 -10.4668 -10.0101 -10.0101 -8.5147 -8.5147 -7.6196 -7.6196 -1.5740 -1.5740 -0.4609 -0.4609 0.3709 0.3709 0.4457 0.4457 1.0478 1.0478 1.1295 1.1295 1.7794 1.7794 2.1559 2.1559 2.5100 2.5100 2.8523 2.8523 4.2136 4.2136 4.9941 4.9941 8.4824 8.4824 9.1490 9.1490 k =-0.2386 0.1577-0.0000 ( 4365 PWs) bands (ev): -10.4555 -10.4555 -10.0020 -10.0020 -8.5051 -8.5051 -7.6181 -7.6181 -1.5652 -1.5652 -0.4722 -0.4722 0.3011 0.3011 0.4166 0.4166 1.0188 1.0188 1.1023 1.1023 1.7521 1.7521 2.1264 2.1264 2.4811 2.4811 2.8429 2.8429 4.2077 4.2077 4.9802 4.9802 8.4828 8.4828 9.1656 9.1656 k =-0.2500 0.1652 0.0000 ( 4365 PWs) bands (ev): -10.4442 -10.4442 -9.9939 -9.9939 -8.4953 -8.4953 -7.6166 -7.6166 -1.5562 -1.5562 -0.4836 -0.4836 0.2311 0.2311 0.3873 0.3873 0.9915 0.9915 1.0766 1.0766 1.7234 1.7234 2.0947 2.0947 2.4545 2.4545 2.8338 2.8338 4.2016 4.2016 4.9664 4.9664 8.4788 8.4788 9.1712 9.1712 k =-0.2614 0.1727 0.0000 ( 4371 PWs) bands (ev): -10.4328 -10.4328 -9.9857 -9.9857 -8.4856 -8.4856 -7.6151 -7.6151 -1.5472 -1.5472 -0.4950 -0.4950 0.1615 0.1615 0.3578 0.3578 0.9657 0.9657 1.0523 1.0523 1.6933 1.6933 2.0613 2.0613 2.4303 2.4303 2.8248 2.8248 4.1951 4.1951 4.9527 4.9527 8.4704 8.4704 9.1669 9.1669 k =-0.2727 0.1803 0.0000 ( 4371 PWs) bands (ev): -10.4213 -10.4213 -9.9776 -9.9776 -8.4758 -8.4758 -7.6136 -7.6136 -1.5381 -1.5381 -0.5062 -0.5062 0.0926 0.0926 0.3284 0.3284 0.9417 0.9417 1.0294 1.0294 1.6621 1.6621 2.0266 2.0266 2.4084 2.4084 2.8162 2.8162 4.1885 4.1885 4.9392 4.9392 8.4580 8.4580 9.1548 9.1548 k =-0.2841 0.1878 0.0000 ( 4377 PWs) bands (ev): -10.4100 -10.4100 -9.9694 -9.9694 -8.4661 -8.4661 -7.6121 -7.6121 -1.5290 -1.5290 -0.5173 -0.5173 0.0249 0.0249 0.2992 0.2992 0.9192 0.9192 1.0080 1.0080 1.6296 1.6296 1.9913 1.9913 2.3887 2.3887 2.8080 2.8080 4.1818 4.1818 4.9259 4.9259 8.4418 8.4418 9.1368 9.1368 k =-0.2955 0.1953-0.0000 ( 4369 PWs) bands (ev): -10.3987 -10.3987 -9.9614 -9.9614 -8.4565 -8.4565 -7.6107 -7.6107 -1.5200 -1.5200 -0.5283 -0.5283 -0.0413 -0.0413 0.2703 0.2703 0.8985 0.8985 0.9880 0.9880 1.5961 1.5961 1.9560 1.9560 2.3709 2.3709 2.8001 2.8001 4.1749 4.1749 4.9128 4.9128 8.4221 8.4221 9.1148 9.1148 k =-0.3068 0.2028-0.0000 ( 4365 PWs) bands (ev): -10.3877 -10.3877 -9.9535 -9.9535 -8.4471 -8.4471 -7.6092 -7.6092 -1.5109 -1.5109 -0.5389 -0.5389 -0.1056 -0.1056 0.2420 0.2420 0.8794 0.8794 0.9695 0.9695 1.5615 1.5615 1.9210 1.9210 2.3548 2.3548 2.7927 2.7927 4.1681 4.1681 4.9002 4.9002 8.3996 8.3996 9.0903 9.0903 k =-0.3182 0.2103 0.0000 ( 4369 PWs) bands (ev): -10.3768 -10.3768 -9.9458 -9.9458 -8.4379 -8.4379 -7.6078 -7.6078 -1.5020 -1.5020 -0.5493 -0.5493 -0.1679 -0.1679 0.2143 0.2143 0.8618 0.8618 0.9527 0.9527 1.5260 1.5260 1.8870 1.8870 2.3404 2.3404 2.7857 2.7857 4.1612 4.1612 4.8879 4.8879 8.3747 8.3747 9.0645 9.0645 k =-0.3295 0.2178 0.0000 ( 4369 PWs) bands (ev): -10.3663 -10.3663 -9.9384 -9.9384 -8.4289 -8.4289 -7.6065 -7.6065 -1.4932 -1.4932 -0.5593 -0.5593 -0.2277 -0.2277 0.1874 0.1874 0.8459 0.8459 0.9375 0.9375 1.4898 1.4898 1.8542 1.8542 2.3274 2.3274 2.7791 2.7791 4.1545 4.1545 4.8761 4.8761 8.3480 8.3480 9.0384 9.0384 k =-0.3409 0.2253-0.0000 ( 4369 PWs) bands (ev): -10.3561 -10.3561 -9.9311 -9.9311 -8.4203 -8.4203 -7.6052 -7.6052 -1.4845 -1.4845 -0.5690 -0.5690 -0.2850 -0.2850 0.1615 0.1615 0.8313 0.8313 0.9241 0.9241 1.4530 1.4530 1.8230 1.8230 2.3157 2.3157 2.7730 2.7730 4.1479 4.1479 4.8648 4.8648 8.3201 8.3201 9.0124 9.0124 k =-0.3523 0.2328 0.0000 ( 4369 PWs) bands (ev): -10.3463 -10.3463 -9.9242 -9.9242 -8.4120 -8.4120 -7.6040 -7.6040 -1.4760 -1.4760 -0.5782 -0.5782 -0.3394 -0.3394 0.1368 0.1368 0.8182 0.8182 0.9126 0.9126 1.4159 1.4159 1.7936 1.7936 2.3052 2.3052 2.7674 2.7674 4.1414 4.1414 4.8541 4.8541 8.2915 8.2915 8.9873 8.9873 k =-0.3636 0.2403-0.0000 ( 4369 PWs) bands (ev): -10.3370 -10.3370 -9.9177 -9.9177 -8.4041 -8.4041 -7.6028 -7.6028 -1.4678 -1.4678 -0.5871 -0.5871 -0.3907 -0.3907 0.1132 0.1132 0.8063 0.8063 0.9031 0.9031 1.3787 1.3787 1.7662 1.7662 2.2958 2.2958 2.7623 2.7623 4.1353 4.1353 4.8440 4.8440 8.2629 8.2629 8.9632 8.9632 k =-0.3750 0.2478 0.0000 ( 4366 PWs) bands (ev): -10.3281 -10.3281 -9.9115 -9.9115 -8.3966 -8.3966 -7.6017 -7.6017 -1.4598 -1.4598 -0.5954 -0.5954 -0.4387 -0.4387 0.0911 0.0911 0.7955 0.7955 0.8958 0.8958 1.3417 1.3417 1.7408 1.7408 2.2873 2.2873 2.7577 2.7577 4.1294 4.1294 4.8345 4.8345 8.2347 8.2347 8.9405 8.9405 k =-0.3864 0.2554 0.0000 ( 4372 PWs) bands (ev): -10.3199 -10.3199 -9.9057 -9.9057 -8.3897 -8.3897 -7.6007 -7.6007 -1.4521 -1.4521 -0.6034 -0.6034 -0.4831 -0.4831 0.0705 0.0705 0.7858 0.7858 0.8908 0.8908 1.3051 1.3051 1.7176 1.7176 2.2799 2.2799 2.7535 2.7535 4.1239 4.1239 4.8257 4.8257 8.2074 8.2074 8.9194 8.9194 k =-0.3977 0.2629-0.0000 ( 4380 PWs) bands (ev): -10.3123 -10.3123 -9.9003 -9.9003 -8.3832 -8.3832 -7.5998 -7.5998 -1.4448 -1.4448 -0.6112 -0.6112 -0.5237 -0.5237 0.0515 0.0515 0.7771 0.7771 0.8880 0.8880 1.2693 1.2693 1.6966 1.6966 2.2733 2.2733 2.7498 2.7498 4.1187 4.1187 4.8177 4.8177 8.1814 8.1814 8.9001 8.9001 k =-0.4091 0.2704 0.0000 ( 4386 PWs) bands (ev): -10.3054 -10.3054 -9.8955 -9.8955 -8.3774 -8.3774 -7.5989 -7.5989 -1.4380 -1.4380 -0.6191 -0.6191 -0.5596 -0.5596 0.0342 0.0342 0.7692 0.7692 0.8877 0.8877 1.2344 1.2344 1.6778 1.6778 2.2676 2.2676 2.7465 2.7465 4.1140 4.1140 4.8104 4.8104 8.1571 8.1571 8.8825 8.8825 k =-0.4205 0.2779 0.0000 ( 4370 PWs) bands (ev): -10.2991 -10.2991 -9.8911 -9.8911 -8.3721 -8.3721 -7.5982 -7.5982 -1.4316 -1.4316 -0.6285 -0.6285 -0.5895 -0.5895 0.0188 0.0188 0.7623 0.7623 0.8896 0.8896 1.2008 1.2008 1.6612 1.6612 2.2626 2.2626 2.7436 2.7436 4.1098 4.1098 4.8039 4.8039 8.1350 8.1350 8.8669 8.8669 k =-0.4318 0.2854-0.0000 ( 4366 PWs) bands (ev): -10.2937 -10.2937 -9.8873 -9.8873 -8.3675 -8.3675 -7.5975 -7.5975 -1.4259 -1.4259 -0.6425 -0.6425 -0.6101 -0.6101 0.0052 0.0052 0.7562 0.7562 0.8938 0.8938 1.1689 1.1689 1.6468 1.6468 2.2584 2.2584 2.7412 2.7412 4.1060 4.1060 4.7982 4.7982 8.1151 8.1151 8.8533 8.8533 k =-0.4432 0.2929 0.0000 ( 4376 PWs) bands (ev): -10.2890 -10.2890 -9.8840 -9.8840 -8.3635 -8.3635 -7.5969 -7.5969 -1.4208 -1.4208 -0.6613 -0.6613 -0.6208 -0.6208 -0.0064 -0.0064 0.7511 0.7511 0.9000 0.9000 1.1389 1.1389 1.6346 1.6346 2.2549 2.2549 2.7392 2.7392 4.1028 4.1028 4.7933 4.7933 8.0979 8.0979 8.8417 8.8417 k =-0.4545 0.3004-0.0000 ( 4372 PWs) bands (ev): -10.2851 -10.2851 -9.8813 -9.8813 -8.3603 -8.3603 -7.5965 -7.5965 -1.4165 -1.4165 -0.6798 -0.6798 -0.6268 -0.6268 -0.0160 -0.0160 0.7468 0.7468 0.9079 0.9079 1.1114 1.1114 1.6247 1.6247 2.2521 2.2521 2.7375 2.7375 4.1001 4.1001 4.7893 4.7893 8.0836 8.0836 8.8322 8.8322 k =-0.4659 0.3079-0.0000 ( 4372 PWs) bands (ev): -10.2820 -10.2820 -9.8792 -9.8792 -8.3577 -8.3577 -7.5961 -7.5961 -1.4130 -1.4130 -0.6952 -0.6952 -0.6307 -0.6307 -0.0235 -0.0235 0.7434 0.7434 0.9170 0.9170 1.0870 1.0870 1.6169 1.6169 2.2499 2.2499 2.7363 2.7363 4.0980 4.0980 4.7862 4.7862 8.0722 8.0722 8.8248 8.8248 k =-0.4773 0.3154 0.0000 ( 4366 PWs) bands (ev): -10.2798 -10.2798 -9.8776 -9.8776 -8.3559 -8.3559 -7.5959 -7.5959 -1.4105 -1.4105 -0.7065 -0.7065 -0.6332 -0.6332 -0.0288 -0.0288 0.7410 0.7410 0.9260 0.9260 1.0669 1.0669 1.6114 1.6114 2.2484 2.2484 2.7354 2.7354 4.0965 4.0965 4.7839 4.7839 8.0640 8.0640 8.8194 8.8194 k =-0.4886 0.3230-0.0000 ( 4358 PWs) bands (ev): -10.2785 -10.2785 -9.8767 -9.8767 -8.3547 -8.3547 -7.5957 -7.5957 -1.4090 -1.4090 -0.7134 -0.7134 -0.6346 -0.6346 -0.0321 -0.0321 0.7396 0.7396 0.9333 0.9333 1.0530 1.0530 1.6081 1.6081 2.2474 2.2474 2.7349 2.7349 4.0956 4.0956 4.7826 4.7826 8.0591 8.0591 8.8163 8.8163 k =-0.5000 0.3305 0.0000 ( 4358 PWs) bands (ev): -10.2780 -10.2780 -9.8764 -9.8764 -8.3544 -8.3544 -7.5956 -7.5956 -1.4084 -1.4084 -0.7157 -0.7157 -0.6351 -0.6351 -0.0332 -0.0332 0.7391 0.7391 0.9362 0.9362 1.0479 1.0479 1.6070 1.6070 2.2471 2.2471 2.7347 2.7347 4.0953 4.0953 4.7821 4.7821 8.0574 8.0574 8.8152 8.8152 k =-0.5000 0.3305 0.0000 ( 4358 PWs) bands (ev): -10.2780 -10.2780 -9.8764 -9.8764 -8.3544 -8.3544 -7.5956 -7.5956 -1.4084 -1.4084 -0.7157 -0.7157 -0.6351 -0.6351 -0.0332 -0.0332 0.7391 0.7391 0.9362 0.9362 1.0479 1.0479 1.6070 1.6070 2.2471 2.2471 2.7347 2.7347 4.0953 4.0953 4.7821 4.7821 8.0574 8.0574 8.8152 8.8152 k =-0.4926 0.3417-0.0000 ( 4368 PWs) bands (ev): -10.2777 -10.2777 -9.8765 -9.8765 -8.3541 -8.3541 -7.5965 -7.5965 -1.4087 -1.4087 -0.7147 -0.7147 -0.6365 -0.6365 -0.0331 -0.0331 0.7344 0.7344 0.9375 0.9375 1.0459 1.0459 1.6115 1.6115 2.2501 2.2501 2.7351 2.7351 4.0953 4.0953 4.7803 4.7803 8.0606 8.0606 8.8210 8.8210 k =-0.4852 0.3529-0.0000 ( 4368 PWs) bands (ev): -10.2767 -10.2767 -9.8769 -9.8769 -8.3534 -8.3534 -7.5990 -7.5990 -1.4097 -1.4097 -0.7120 -0.7120 -0.6407 -0.6407 -0.0327 -0.0327 0.7213 0.7213 0.9408 0.9408 1.0401 1.0401 1.6249 1.6249 2.2589 2.2589 2.7364 2.7364 4.0955 4.0955 4.7750 4.7750 8.0700 8.0700 8.8383 8.8383 k =-0.4778 0.3641-0.0000 ( 4368 PWs) bands (ev): -10.2750 -10.2750 -9.8776 -9.8776 -8.3522 -8.3522 -7.6033 -7.6033 -1.4112 -1.4112 -0.7075 -0.7075 -0.6476 -0.6476 -0.0321 -0.0321 0.7017 0.7017 0.9442 0.9442 1.0321 1.0321 1.6459 1.6459 2.2727 2.2727 2.7384 2.7384 4.0961 4.0961 4.7666 4.7666 8.0859 8.0859 8.8669 8.8669 k =-0.4704 0.3753-0.0000 ( 4364 PWs) bands (ev): -10.2726 -10.2726 -9.8786 -9.8786 -8.3504 -8.3504 -7.6091 -7.6091 -1.4133 -1.4133 -0.7015 -0.7015 -0.6572 -0.6572 -0.0313 -0.0313 0.6783 0.6783 0.9449 0.9449 1.0245 1.0245 1.6730 1.6730 2.2904 2.2904 2.7413 2.7413 4.0976 4.0976 4.7554 4.7554 8.1081 8.1081 8.9062 8.9062 k =-0.4629 0.3865-0.0000 ( 4368 PWs) bands (ev): -10.2696 -10.2696 -9.8798 -9.8798 -8.3482 -8.3482 -7.6166 -7.6166 -1.4161 -1.4161 -0.6955 -0.6955 -0.6681 -0.6681 -0.0302 -0.0302 0.6531 0.6531 0.9398 0.9398 1.0208 1.0208 1.7042 1.7042 2.3108 2.3108 2.7450 2.7450 4.1004 4.1004 4.7422 4.7422 8.1368 8.1368 8.9556 8.9556 k =-0.4555 0.3977-0.0000 ( 4366 PWs) bands (ev): -10.2660 -10.2660 -9.8813 -9.8813 -8.3455 -8.3455 -7.6257 -7.6257 -1.4196 -1.4196 -0.6975 -0.6975 -0.6723 -0.6723 -0.0288 -0.0288 0.6281 0.6281 0.9278 0.9278 1.0230 1.0230 1.7379 1.7379 2.3325 2.3325 2.7492 2.7492 4.1054 4.1054 4.7277 4.7277 8.1721 8.1721 9.0121 9.0122 k =-0.4481 0.4089-0.0000 ( 4370 PWs) bands (ev): -10.2618 -10.2618 -9.8832 -9.8832 -8.3424 -8.3424 -7.6363 -7.6363 -1.4236 -1.4236 -0.7137 -0.7137 -0.6638 -0.6638 -0.0271 -0.0271 0.6046 0.6046 0.9106 0.9106 1.0301 1.0301 1.7722 1.7722 2.3540 2.3540 2.7540 2.7540 4.1133 4.1133 4.7129 4.7129 8.2138 8.2138 9.0342 9.0342 k =-0.4407 0.4202-0.0000 ( 4374 PWs) bands (ev): -10.2569 -10.2569 -9.8854 -9.8854 -8.3387 -8.3387 -7.6484 -7.6484 -1.4284 -1.4284 -0.7364 -0.7364 -0.6505 -0.6505 -0.0248 -0.0248 0.5840 0.5840 0.8907 0.8907 1.0405 1.0405 1.8056 1.8056 2.3739 2.3739 2.7591 2.7591 4.1247 4.1247 4.6987 4.6987 8.2622 8.2622 9.0514 9.0514 k =-0.4333 0.4314-0.0000 ( 4372 PWs) bands (ev): -10.2515 -10.2515 -9.8880 -9.8880 -8.3346 -8.3346 -7.6619 -7.6619 -1.4337 -1.4337 -0.7632 -0.7632 -0.6347 -0.6347 -0.0219 -0.0219 0.5668 0.5668 0.8701 0.8701 1.0533 1.0533 1.8370 1.8370 2.3913 2.3913 2.7642 2.7642 4.1405 4.1405 4.6860 4.6860 8.3170 8.3170 9.0705 9.0705 k =-0.4259 0.4426-0.0000 ( 4372 PWs) bands (ev): -10.2456 -10.2456 -9.8910 -9.8910 -8.3300 -8.3300 -7.6767 -7.6767 -1.4397 -1.4397 -0.7936 -0.7936 -0.6168 -0.6168 -0.0182 -0.0182 0.5537 0.5537 0.8499 0.8499 1.0679 1.0679 1.8651 1.8651 2.4052 2.4052 2.7691 2.7691 4.1611 4.1611 4.6757 4.6757 8.3782 8.3782 9.0916 9.0916 k =-0.4185 0.4538-0.0000 ( 4364 PWs) bands (ev): -10.2392 -10.2392 -9.8944 -9.8944 -8.3249 -8.3249 -7.6928 -7.6928 -1.4462 -1.4462 -0.8272 -0.8272 -0.5970 -0.5970 -0.0135 -0.0135 0.5448 0.5448 0.8308 0.8308 1.0839 1.0839 1.8892 1.8892 2.4149 2.4149 2.7734 2.7734 4.1869 4.1869 4.6687 4.6687 8.4456 8.4456 9.1146 9.1146 k =-0.4111 0.4650-0.0000 ( 4372 PWs) bands (ev): -10.2323 -10.2323 -9.8983 -9.8983 -8.3193 -8.3193 -7.7101 -7.7101 -1.4532 -1.4532 -0.8636 -0.8636 -0.5753 -0.5753 -0.0075 -0.0075 0.5404 0.5404 0.8135 0.8135 1.1014 1.1014 1.9088 1.9088 2.4200 2.4200 2.7770 2.7770 4.2182 4.2182 4.6657 4.6657 8.5191 8.5191 9.1396 9.1396 k =-0.4037 0.4762-0.0000 ( 4368 PWs) bands (ev): -10.2250 -10.2250 -9.9026 -9.9026 -8.3133 -8.3133 -7.7285 -7.7285 -1.4606 -1.4606 -0.9025 -0.9025 -0.5519 -0.5519 -0.0002 -0.0002 0.5402 0.5402 0.7982 0.7982 1.1202 1.1202 1.9234 1.9234 2.4202 2.4202 2.7796 2.7796 4.2548 4.2548 4.6673 4.6673 8.5985 8.5985 9.1664 9.1664 k =-0.3963 0.4874-0.0000 ( 4360 PWs) bands (ev): -10.2173 -10.2173 -9.9075 -9.9075 -8.3068 -8.3068 -7.7479 -7.7479 -1.4684 -1.4684 -0.9434 -0.9434 -0.5268 -0.5268 0.0087 0.0087 0.5441 0.5441 0.7853 0.7853 1.1402 1.1402 1.9330 1.9330 2.4153 2.4153 2.7815 2.7815 4.2964 4.2964 4.6736 4.6736 8.6834 8.6834 9.1948 9.1948 k =-0.3888 0.4986-0.0000 ( 4366 PWs) bands (ev): -10.2093 -10.2093 -9.9129 -9.9129 -8.2999 -8.2999 -7.7682 -7.7682 -1.4763 -1.4763 -0.9859 -0.9859 -0.5001 -0.5001 0.0193 0.0193 0.5517 0.5517 0.7747 0.7747 1.1613 1.1613 1.9376 1.9376 2.4054 2.4054 2.7826 2.7826 4.3426 4.3426 4.6849 4.6849 8.7736 8.7736 9.2247 9.2247 k =-0.3814 0.5099-0.0000 ( 4377 PWs) bands (ev): -10.2010 -10.2010 -9.9189 -9.9189 -8.2925 -8.2925 -7.7893 -7.7893 -1.4842 -1.4842 -1.0294 -1.0294 -0.4718 -0.4718 0.0316 0.0316 0.5629 0.5629 0.7664 0.7664 1.1835 1.1835 1.9378 1.9378 2.3906 2.3906 2.7832 2.7832 4.3926 4.3926 4.7009 4.7009 8.8686 8.8686 9.2560 9.2560 k =-0.3740 0.5211-0.0000 ( 4367 PWs) bands (ev): -10.1925 -10.1925 -9.9254 -9.9254 -8.2846 -8.2846 -7.8111 -7.8111 -1.4921 -1.4921 -1.0736 -1.0736 -0.4420 -0.4420 0.0458 0.0458 0.5773 0.5773 0.7604 0.7604 1.2067 1.2067 1.9339 1.9339 2.3711 2.3711 2.7837 2.7837 4.4458 4.4458 4.7215 4.7215 8.9680 8.9680 9.2884 9.2884 k =-0.3666 0.5323-0.0000 ( 4373 PWs) bands (ev): -10.1838 -10.1838 -9.9327 -9.9327 -8.2762 -8.2762 -7.8336 -7.8336 -1.4996 -1.4996 -1.1179 -1.1179 -0.4107 -0.4107 0.0618 0.0618 0.5947 0.5947 0.7564 0.7564 1.2308 1.2308 1.9266 1.9266 2.3473 2.3473 2.7842 2.7842 4.5013 4.5013 4.7461 4.7461 9.0713 9.0713 9.3215 9.3215 k =-0.3592 0.5435-0.0000 ( 4371 PWs) bands (ev): -10.1750 -10.1750 -9.9406 -9.9406 -8.2674 -8.2674 -7.8566 -7.8566 -1.5066 -1.5066 -1.1620 -1.1620 -0.3781 -0.3781 0.0796 0.0796 0.6147 0.6147 0.7542 0.7542 1.2559 1.2559 1.9166 1.9166 2.3198 2.3198 2.7850 2.7850 4.5583 4.5583 4.7740 4.7740 9.1776 9.1776 9.3552 9.3552 k =-0.3592 0.5435-0.0000 ( 4371 PWs) bands (ev): -10.1750 -10.1750 -9.9406 -9.9406 -8.2674 -8.2674 -7.8566 -7.8566 -1.5066 -1.5066 -1.1620 -1.1620 -0.3781 -0.3781 0.0796 0.0796 0.6147 0.6147 0.7542 0.7542 1.2559 1.2559 1.9166 1.9166 2.3198 2.3198 2.7850 2.7850 4.5583 4.5583 4.7740 4.7740 9.1776 9.1776 9.3552 9.3552 k =-0.3592 0.5435 0.0131 ( 4372 PWs) bands (ev): -10.1746 -10.1746 -9.9412 -9.9412 -8.2665 -8.2665 -7.8574 -7.8574 -1.5057 -1.5057 -1.1612 -1.1612 -0.3775 -0.3775 0.0752 0.0752 0.6077 0.6077 0.7609 0.7609 1.2601 1.2601 1.9085 1.9085 2.3292 2.3292 2.7837 2.7837 4.5553 4.5553 4.7756 4.7756 9.1813 9.1813 9.3577 9.3577 k =-0.3592 0.5435 0.0262 ( 4376 PWs) bands (ev): -10.1733 -10.1733 -9.9430 -9.9430 -8.2636 -8.2636 -7.8599 -7.8599 -1.5031 -1.5031 -1.1592 -1.1592 -0.3757 -0.3757 0.0623 0.0623 0.5899 0.5899 0.7773 0.7773 1.2726 1.2726 1.8871 1.8871 2.3543 2.3543 2.7799 2.7799 4.5470 4.5470 4.7800 4.7800 9.1923 9.1923 9.3651 9.3651 k =-0.3592 0.5435 0.0392 ( 4365 PWs) bands (ev): -10.1712 -10.1712 -9.9459 -9.9459 -8.2589 -8.2589 -7.8640 -7.8640 -1.4988 -1.4988 -1.1560 -1.1560 -0.3728 -0.3728 0.0427 0.0427 0.5659 0.5659 0.7972 0.7972 1.2927 1.2927 1.8597 1.8597 2.3884 2.3884 2.7740 2.7740 4.5347 4.5347 4.7859 4.7859 9.2105 9.2105 9.3774 9.3774 k =-0.3592 0.5435 0.0523 ( 4371 PWs) bands (ev): -10.1683 -10.1683 -9.9500 -9.9500 -8.2523 -8.2523 -7.8697 -7.8697 -1.4926 -1.4926 -1.1521 -1.1521 -0.3687 -0.3687 0.0183 0.0183 0.5387 0.5387 0.8152 0.8152 1.3193 1.3193 1.8330 1.8330 2.4250 2.4250 2.7666 2.7666 4.5204 4.5204 4.7920 4.7920 9.2355 9.2355 9.3944 9.3944 k =-0.3592 0.5435 0.0654 ( 4373 PWs) bands (ev): -10.1645 -10.1645 -9.9552 -9.9552 -8.2440 -8.2440 -7.8769 -7.8769 -1.4847 -1.4847 -1.1479 -1.1479 -0.3636 -0.3636 -0.0087 -0.0087 0.5101 0.5101 0.8270 0.8270 1.3516 1.3516 1.8124 1.8124 2.4592 2.4592 2.7586 2.7586 4.5060 4.5060 4.7972 4.7972 9.2670 9.2670 9.4160 9.4160 k =-0.3592 0.5435 0.0785 ( 4374 PWs) bands (ev): -10.1600 -10.1600 -9.9614 -9.9614 -8.2341 -8.2341 -7.8856 -7.8856 -1.4749 -1.4749 -1.1442 -1.1442 -0.3575 -0.3575 -0.0362 -0.0362 0.4813 0.4813 0.8293 0.8293 1.3891 1.3891 1.8015 1.8015 2.4870 2.4870 2.7509 2.7509 4.4929 4.4929 4.8003 4.8003 9.3044 9.3044 9.4422 9.4422 k =-0.3592 0.5435 0.0915 ( 4364 PWs) bands (ev): -10.1547 -10.1547 -9.9685 -9.9685 -8.2226 -8.2226 -7.8958 -7.8958 -1.4632 -1.4632 -1.1415 -1.1415 -0.3505 -0.3505 -0.0627 -0.0627 0.4532 0.4532 0.8202 0.8202 1.4311 1.4311 1.8017 1.8017 2.5056 2.5056 2.7445 2.7445 4.4828 4.4828 4.8009 4.8009 9.3469 9.3469 9.4727 9.4727 k =-0.3592 0.5435 0.1046 ( 4368 PWs) bands (ev): -10.1486 -10.1486 -9.9764 -9.9764 -8.2097 -8.2097 -7.9073 -7.9073 -1.4497 -1.4497 -1.1406 -1.1406 -0.3426 -0.3426 -0.0869 -0.0869 0.4269 0.4269 0.7996 0.7996 1.4770 1.4770 1.8128 1.8128 2.5141 2.5141 2.7392 2.7392 4.4767 4.4767 4.7985 4.7985 9.3937 9.3937 9.5074 9.5074 k =-0.3592 0.5435 0.1177 ( 4376 PWs) bands (ev): -10.1419 -10.1419 -9.9851 -9.9851 -8.1956 -8.1956 -7.9201 -7.9201 -1.4343 -1.4343 -1.1421 -1.1421 -0.3337 -0.3337 -0.1083 -0.1083 0.4034 0.4034 0.7688 0.7688 1.5262 1.5262 1.8326 1.8326 2.5136 2.5136 2.7338 2.7338 4.4755 4.4755 4.7926 4.7926 9.4436 9.4436 9.5459 9.5459 k =-0.3592 0.5435 0.1308 ( 4379 PWs) bands (ev): -10.1345 -10.1345 -9.9944 -9.9944 -8.1803 -8.1803 -7.9340 -7.9340 -1.4171 -1.4171 -1.1466 -1.1466 -0.3238 -0.3238 -0.1265 -0.1265 0.3836 0.3836 0.7299 0.7299 1.5775 1.5775 1.8583 1.8583 2.5066 2.5066 2.7262 2.7262 4.4798 4.4798 4.7833 4.7833 9.4952 9.4952 9.5881 9.5881 k =-0.3592 0.5435 0.1438 ( 4382 PWs) bands (ev): -10.1264 -10.1264 -10.0042 -10.0042 -8.1640 -8.1640 -7.9490 -7.9490 -1.3982 -1.3982 -1.1545 -1.1545 -0.3127 -0.3127 -0.1420 -0.1420 0.3686 0.3686 0.6857 0.6857 1.6300 1.6300 1.8862 1.8862 2.4968 2.4968 2.7142 2.7142 4.4897 4.4897 4.7704 4.7704 9.5469 9.5469 9.6333 9.6333 k =-0.3592 0.5435 0.1569 ( 4388 PWs) bands (ev): -10.1178 -10.1178 -10.0144 -10.0144 -8.1469 -8.1469 -7.9650 -7.9650 -1.3779 -1.3779 -1.1657 -1.1657 -0.3002 -0.3002 -0.1556 -0.1556 0.3594 0.3594 0.6385 0.6385 1.6825 1.6825 1.9123 1.9123 2.4880 2.4880 2.6969 2.6969 4.5049 4.5049 4.7541 4.7541 9.5972 9.5972 9.6808 9.6808 k =-0.3592 0.5435 0.1700 ( 4382 PWs) bands (ev): -10.1086 -10.1086 -10.0249 -10.0249 -8.1291 -8.1291 -7.9818 -7.9818 -1.3562 -1.3562 -1.1803 -1.1803 -0.2864 -0.2864 -0.1682 -0.1682 0.3571 0.3571 0.5904 0.5904 1.7340 1.7340 1.9326 1.9326 2.4837 2.4837 2.6739 2.6739 4.5247 4.5247 4.7344 4.7344 9.6444 9.6444 9.7295 9.7295 k =-0.3592 0.5435 0.1831 ( 4383 PWs) bands (ev): -10.0990 -10.0990 -10.0356 -10.0356 -8.1108 -8.1108 -7.9992 -7.9992 -1.3334 -1.3334 -1.1977 -1.1977 -0.2715 -0.2715 -0.1808 -0.1808 0.3624 0.3624 0.5435 0.5435 1.7832 1.7832 1.9432 1.9432 2.4871 2.4871 2.6460 2.6460 4.5483 4.5483 4.7118 4.7118 9.6866 9.6866 9.7770 9.7770 k =-0.3592 0.5435 0.1961 ( 4383 PWs) bands (ev): -10.0890 -10.0890 -10.0465 -10.0465 -8.0922 -8.0922 -8.0173 -8.0173 -1.3099 -1.3099 -1.2177 -1.2177 -0.2557 -0.2557 -0.1941 -0.1941 0.3755 0.3755 0.4992 0.4992 1.8289 1.8289 1.9419 1.9419 2.4996 2.4996 2.6145 2.6145 4.5747 4.5747 4.6867 4.6867 9.7226 9.7226 9.8038 9.8038 k =-0.3592 0.5435 0.2092 ( 4385 PWs) bands (ev): -10.0787 -10.0787 -10.0573 -10.0573 -8.0733 -8.0733 -8.0358 -8.0358 -1.2861 -1.2861 -1.2394 -1.2394 -0.2396 -0.2396 -0.2084 -0.2084 0.3963 0.3963 0.4591 0.4591 1.8696 1.8696 1.9282 1.9282 2.5211 2.5211 2.5815 2.5815 4.6027 4.6027 4.6597 4.6597 9.7519 9.7519 9.7936 9.7936 k =-0.3592 0.5435 0.2223 ( 4382 PWs) bands (ev): -10.0681 -10.0681 -10.0680 -10.0680 -8.0545 -8.0545 -8.0545 -8.0545 -1.2625 -1.2625 -1.2624 -1.2624 -0.2237 -0.2237 -0.2236 -0.2236 0.4245 0.4245 0.4245 0.4245 1.9034 1.9034 1.9034 1.9034 2.5493 2.5493 2.5494 2.5494 4.6314 4.6314 4.6314 4.6314 9.7753 9.7753 9.7753 9.7753 k =-0.3592 0.5435 0.2223 ( 4382 PWs) bands (ev): -10.0681 -10.0681 -10.0680 -10.0680 -8.0545 -8.0545 -8.0545 -8.0545 -1.2625 -1.2625 -1.2624 -1.2624 -0.2237 -0.2237 -0.2236 -0.2236 0.4245 0.4245 0.4245 0.4245 1.9034 1.9034 1.9034 1.9034 2.5493 2.5493 2.5494 2.5494 4.6314 4.6314 4.6314 4.6314 9.7753 9.7753 9.7753 9.7753 k =-0.3666 0.5323 0.2223 ( 4376 PWs) bands (ev): -10.0702 -10.0702 -10.0701 -10.0701 -8.0461 -8.0461 -8.0460 -8.0460 -1.2546 -1.2546 -1.2546 -1.2546 -0.2357 -0.2357 -0.2356 -0.2356 0.4561 0.4561 0.4562 0.4562 1.8782 1.8782 1.8783 1.8783 2.5073 2.5073 2.5073 2.5073 4.6295 4.6295 4.6295 4.6295 9.6926 9.6926 9.6926 9.6926 k =-0.3740 0.5211 0.2223 ( 4378 PWs) bands (ev): -10.0725 -10.0725 -10.0724 -10.0724 -8.0377 -8.0377 -8.0377 -8.0377 -1.2458 -1.2458 -1.2458 -1.2458 -0.2500 -0.2500 -0.2499 -0.2499 0.4930 0.4930 0.4931 0.4931 1.8527 1.8527 1.8527 1.8527 2.4663 2.4663 2.4663 2.4663 4.6241 4.6241 4.6241 4.6241 9.6150 9.6150 9.6150 9.6150 k =-0.3814 0.5099 0.2223 ( 4386 PWs) bands (ev): -10.0750 -10.0750 -10.0750 -10.0750 -8.0295 -8.0295 -8.0294 -8.0294 -1.2362 -1.2362 -1.2361 -1.2361 -0.2658 -0.2658 -0.2658 -0.2658 0.5341 0.5341 0.5342 0.5342 1.8269 1.8269 1.8269 1.8269 2.4268 2.4268 2.4268 2.4268 4.6150 4.6150 4.6150 4.6150 9.5433 9.5433 9.5434 9.5434 k =-0.3888 0.4986 0.2223 ( 4388 PWs) bands (ev): -10.0778 -10.0778 -10.0777 -10.0777 -8.0214 -8.0214 -8.0213 -8.0213 -1.2257 -1.2257 -1.2256 -1.2256 -0.2826 -0.2826 -0.2825 -0.2825 0.5783 0.5783 0.5783 0.5783 1.8009 1.8009 1.8010 1.8010 2.3891 2.3891 2.3892 2.3892 4.6022 4.6022 4.6022 4.6022 9.4776 9.4776 9.4777 9.4777 k =-0.3963 0.4874 0.2223 ( 4392 PWs) bands (ev): -10.0806 -10.0806 -10.0805 -10.0805 -8.0135 -8.0135 -8.0135 -8.0135 -1.2145 -1.2145 -1.2144 -1.2144 -0.2998 -0.2998 -0.2997 -0.2997 0.6245 0.6245 0.6245 0.6245 1.7751 1.7751 1.7751 1.7751 2.3535 2.3535 2.3536 2.3536 4.5859 4.5859 4.5859 4.5859 9.4177 9.4177 9.4177 9.4177 k =-0.4037 0.4762 0.2223 ( 4392 PWs) bands (ev): -10.0835 -10.0835 -10.0835 -10.0835 -8.0060 -8.0060 -8.0059 -8.0059 -1.2027 -1.2027 -1.2026 -1.2026 -0.3169 -0.3169 -0.3168 -0.3168 0.6717 0.6717 0.6718 0.6718 1.7495 1.7495 1.7495 1.7495 2.3202 2.3202 2.3203 2.3203 4.5663 4.5663 4.5663 4.5663 9.3631 9.3631 9.3631 9.3631 k =-0.4111 0.4650 0.2223 ( 4384 PWs) bands (ev): -10.0865 -10.0865 -10.0864 -10.0864 -7.9987 -7.9987 -7.9987 -7.9987 -1.1904 -1.1904 -1.1904 -1.1904 -0.3336 -0.3336 -0.3336 -0.3336 0.7191 0.7191 0.7191 0.7191 1.7245 1.7245 1.7245 1.7245 2.2894 2.2894 2.2894 2.2894 4.5438 4.5438 4.5438 4.5438 9.3135 9.3135 9.3135 9.3135 k =-0.4185 0.4538 0.2223 ( 4384 PWs) bands (ev): -10.0893 -10.0893 -10.0893 -10.0893 -7.9919 -7.9919 -7.9919 -7.9919 -1.1779 -1.1779 -1.1779 -1.1779 -0.3497 -0.3497 -0.3496 -0.3496 0.7657 0.7657 0.7658 0.7658 1.7004 1.7004 1.7005 1.7005 2.2611 2.2611 2.2612 2.2612 4.5189 4.5189 4.5189 4.5189 9.2684 9.2684 9.2685 9.2685 k =-0.4259 0.4426 0.2223 ( 4380 PWs) bands (ev): -10.0921 -10.0921 -10.0921 -10.0921 -7.9855 -7.9855 -7.9855 -7.9855 -1.1654 -1.1654 -1.1654 -1.1654 -0.3649 -0.3649 -0.3648 -0.3648 0.8108 0.8108 0.8109 0.8109 1.6778 1.6778 1.6778 1.6778 2.2355 2.2355 2.2356 2.2356 4.4922 4.4922 4.4922 4.4922 9.2276 9.2276 9.2276 9.2276 k =-0.4333 0.4314 0.2223 ( 4382 PWs) bands (ev): -10.0948 -10.0948 -10.0947 -10.0947 -7.9796 -7.9796 -7.9796 -7.9796 -1.1531 -1.1531 -1.1531 -1.1531 -0.3790 -0.3790 -0.3790 -0.3790 0.8535 0.8535 0.8535 0.8535 1.6568 1.6568 1.6569 1.6569 2.2126 2.2126 2.2126 2.2126 4.4645 4.4645 4.4645 4.4645 9.1907 9.1907 9.1907 9.1907 k =-0.4407 0.4202 0.2223 ( 4390 PWs) bands (ev): -10.0973 -10.0973 -10.0972 -10.0972 -7.9742 -7.9742 -7.9742 -7.9742 -1.1412 -1.1412 -1.1411 -1.1411 -0.3920 -0.3920 -0.3919 -0.3919 0.8930 0.8930 0.8930 0.8930 1.6381 1.6381 1.6381 1.6381 2.1922 2.1922 2.1923 2.1923 4.4365 4.4365 4.4365 4.4365 9.1574 9.1574 9.1575 9.1575 k =-0.4481 0.4089 0.2223 ( 4390 PWs) bands (ev): -10.0996 -10.0996 -10.0995 -10.0995 -7.9694 -7.9694 -7.9693 -7.9693 -1.1299 -1.1299 -1.1299 -1.1299 -0.4036 -0.4036 -0.4035 -0.4035 0.9286 0.9286 0.9287 0.9287 1.6218 1.6218 1.6218 1.6218 2.1745 2.1745 2.1745 2.1745 4.4091 4.4091 4.4091 4.4091 9.1278 9.1278 9.1279 9.1279 k =-0.4555 0.3977 0.2223 ( 4396 PWs) bands (ev): -10.1017 -10.1017 -10.1016 -10.1016 -7.9651 -7.9651 -7.9651 -7.9651 -1.1196 -1.1196 -1.1195 -1.1195 -0.4138 -0.4138 -0.4138 -0.4138 0.9599 0.9599 0.9599 0.9599 1.6083 1.6083 1.6083 1.6083 2.1593 2.1593 2.1593 2.1593 4.3831 4.3831 4.3831 4.3831 9.1018 9.1018 9.1019 9.1019 k =-0.4629 0.3865 0.2223 ( 4396 PWs) bands (ev): -10.1035 -10.1035 -10.1034 -10.1034 -7.9615 -7.9615 -7.9614 -7.9614 -1.1103 -1.1103 -1.1103 -1.1103 -0.4226 -0.4226 -0.4225 -0.4225 0.9863 0.9863 0.9863 0.9863 1.5975 1.5975 1.5975 1.5975 2.1466 2.1466 2.1466 2.1466 4.3593 4.3593 4.3593 4.3593 9.0796 9.0796 9.0796 9.0796 k =-0.4704 0.3753 0.2223 ( 4384 PWs) bands (ev): -10.1050 -10.1050 -10.1049 -10.1049 -7.9585 -7.9585 -7.9584 -7.9584 -1.1024 -1.1024 -1.1024 -1.1024 -0.4298 -0.4298 -0.4298 -0.4298 1.0077 1.0077 1.0077 1.0077 1.5895 1.5895 1.5895 1.5895 2.1362 2.1362 2.1363 2.1363 4.3386 4.3386 4.3386 4.3386 9.0611 9.0611 9.0611 9.0611 k =-0.4778 0.3641 0.2223 ( 4376 PWs) bands (ev): -10.1061 -10.1061 -10.1060 -10.1060 -7.9561 -7.9561 -7.9561 -7.9561 -1.0961 -1.0961 -1.0960 -1.0960 -0.4355 -0.4355 -0.4354 -0.4354 1.0241 1.0241 1.0241 1.0241 1.5838 1.5838 1.5838 1.5838 2.1283 2.1283 2.1283 2.1283 4.3217 4.3217 4.3217 4.3217 9.0466 9.0466 9.0466 9.0466 k =-0.4852 0.3529 0.2223 ( 4376 PWs) bands (ev): -10.1070 -10.1070 -10.1069 -10.1069 -7.9544 -7.9544 -7.9544 -7.9544 -1.0914 -1.0914 -1.0914 -1.0914 -0.4396 -0.4396 -0.4395 -0.4395 1.0356 1.0356 1.0356 1.0356 1.5802 1.5802 1.5802 1.5802 2.1226 2.1226 2.1227 2.1227 4.3091 4.3091 4.3091 4.3091 9.0361 9.0361 9.0361 9.0361 k =-0.4926 0.3417 0.2223 ( 4372 PWs) bands (ev): -10.1075 -10.1075 -10.1074 -10.1074 -7.9534 -7.9534 -7.9533 -7.9533 -1.0886 -1.0886 -1.0885 -1.0885 -0.4420 -0.4420 -0.4420 -0.4420 1.0423 1.0423 1.0424 1.0424 1.5782 1.5782 1.5782 1.5782 2.1193 2.1193 2.1193 2.1193 4.3014 4.3014 4.3014 4.3014 9.0298 9.0298 9.0298 9.0298 k =-0.5000 0.3305 0.2223 ( 4372 PWs) bands (ev): -10.1077 -10.1077 -10.1076 -10.1076 -7.9531 -7.9531 -7.9530 -7.9530 -1.0876 -1.0876 -1.0875 -1.0875 -0.4429 -0.4429 -0.4428 -0.4428 1.0446 1.0446 1.0446 1.0446 1.5776 1.5776 1.5776 1.5776 2.1181 2.1181 2.1182 2.1182 4.2988 4.2988 4.2988 4.2988 9.0276 9.0276 9.0277 9.0277 k =-0.5000 0.3305 0.2223 ( 4372 PWs) bands (ev): -10.1077 -10.1077 -10.1076 -10.1076 -7.9531 -7.9531 -7.9530 -7.9530 -1.0876 -1.0876 -1.0875 -1.0875 -0.4429 -0.4429 -0.4428 -0.4428 1.0446 1.0446 1.0446 1.0446 1.5776 1.5776 1.5776 1.5776 2.1181 2.1181 2.1182 2.1182 4.2988 4.2988 4.2988 4.2988 9.0276 9.0276 9.0277 9.0277 k =-0.5000 0.3305 0.2092 ( 4368 PWs) bands (ev): -10.1252 -10.1252 -10.0896 -10.0896 -7.9874 -7.9874 -7.9190 -7.9190 -1.1201 -1.1201 -1.0541 -1.0541 -0.4718 -0.4718 -0.4127 -0.4127 1.0115 1.0115 1.0762 1.0762 1.5383 1.5383 1.6117 1.6117 2.0758 2.0758 2.1660 2.1660 4.2686 4.2686 4.3312 4.3312 8.9457 8.9457 9.1012 9.1012 k =-0.5000 0.3305 0.1961 ( 4372 PWs) bands (ev): -10.1422 -10.1422 -10.0712 -10.0712 -8.0219 -8.0219 -7.8855 -7.8855 -1.1516 -1.1516 -1.0200 -1.0200 -0.4995 -0.4995 -0.3817 -0.3817 0.9776 0.9776 1.1056 1.1056 1.4957 1.4957 1.6380 1.6380 2.0422 2.0422 2.2170 2.2170 4.2408 4.2408 4.3656 4.3656 8.8594 8.8594 9.1616 9.1616 k =-0.5000 0.3305 0.1831 ( 4368 PWs) bands (ev): -10.1585 -10.1585 -10.0525 -10.0525 -8.0562 -8.0562 -7.8528 -7.8528 -1.1819 -1.1819 -0.9854 -0.9854 -0.5258 -0.5258 -0.3499 -0.3499 0.9436 0.9436 1.1316 1.1316 1.4514 1.4514 1.6533 1.6533 2.0209 2.0209 2.2695 2.2695 4.2156 4.2156 4.4016 4.4016 8.7717 8.7717 9.2037 9.2037 k =-0.5000 0.3305 0.1700 ( 4370 PWs) bands (ev): -10.1740 -10.1740 -10.0339 -10.0339 -8.0900 -8.0900 -7.8213 -7.8213 -1.2107 -1.2107 -0.9505 -0.9505 -0.5506 -0.5506 -0.3175 -0.3175 0.9102 0.9102 1.1532 1.1532 1.4063 1.4063 1.6560 1.6560 2.0144 2.0144 2.3222 2.3222 4.1931 4.1931 4.4387 4.4387 8.6850 8.6850 9.2241 9.2241 k =-0.5000 0.3305 0.1569 ( 4374 PWs) bands (ev): -10.1887 -10.1887 -10.0153 -10.0153 -8.1231 -8.1231 -7.7910 -7.7910 -1.2381 -1.2381 -0.9157 -0.9157 -0.5738 -0.5738 -0.2850 -0.2850 0.8779 0.8779 1.1691 1.1691 1.3610 1.3610 1.6479 1.6479 2.0220 2.0220 2.3742 2.3742 4.1734 4.1734 4.4766 4.4766 8.6007 8.6007 9.2224 9.2224 k =-0.5000 0.3305 0.1438 ( 4378 PWs) bands (ev): -10.2024 -10.2024 -9.9970 -9.9970 -8.1551 -8.1551 -7.7622 -7.7622 -1.2638 -1.2638 -0.8811 -0.8811 -0.5953 -0.5953 -0.2525 -0.2525 0.8474 0.8474 1.1781 1.1781 1.3162 1.3162 1.6337 1.6337 2.0400 2.0400 2.4247 2.4247 4.1563 4.1563 4.5147 4.5147 8.5202 8.5202 9.2015 9.2015 k =-0.5000 0.3305 0.1308 ( 4376 PWs) bands (ev): -10.2151 -10.2151 -9.9792 -9.9792 -8.1857 -8.1857 -7.7352 -7.7352 -1.2878 -1.2878 -0.8472 -0.8472 -0.6151 -0.6151 -0.2205 -0.2205 0.8193 0.8193 1.1792 1.1792 1.2721 1.2721 1.6185 1.6185 2.0643 2.0643 2.4731 2.4731 4.1419 4.1419 4.5526 4.5526 8.4445 8.4445 9.1661 9.1661 k =-0.5000 0.3305 0.1177 ( 4380 PWs) bands (ev): -10.2268 -10.2268 -9.9622 -9.9622 -8.2147 -8.2147 -7.7101 -7.7101 -1.3099 -1.3099 -0.8144 -0.8144 -0.6330 -0.6330 -0.1894 -0.1894 0.7941 0.7941 1.1722 1.1722 1.2291 1.2291 1.6060 1.6060 2.0916 2.0916 2.5187 2.5187 4.1300 4.1300 4.5895 4.5895 8.3742 8.3742 9.1214 9.1214 k =-0.5000 0.3305 0.1046 ( 4376 PWs) bands (ev): -10.2373 -10.2373 -9.9460 -9.9460 -8.2418 -8.2418 -7.6870 -7.6870 -1.3300 -1.3300 -0.7831 -0.7831 -0.6489 -0.6489 -0.1598 -0.1598 0.7724 0.7724 1.1573 1.1573 1.1878 1.1878 1.5978 1.5978 2.1194 2.1194 2.5611 2.5611 4.1203 4.1203 4.6249 4.6249 8.3099 8.3099 9.0719 9.0719 k =-0.5000 0.3305 0.0915 ( 4376 PWs) bands (ev): -10.2467 -10.2467 -9.9310 -9.9310 -8.2666 -8.2666 -7.6663 -7.6663 -1.3479 -1.3479 -0.7539 -0.7539 -0.6627 -0.6627 -0.1322 -0.1322 0.7548 0.7548 1.1333 1.1333 1.1515 1.1515 1.5941 1.5941 2.1464 2.1464 2.5998 2.5998 4.1127 4.1127 4.6582 4.6582 8.2522 8.2522 9.0212 9.0212 k =-0.5000 0.3305 0.0785 ( 4372 PWs) bands (ev): -10.2550 -10.2550 -9.9174 -9.9174 -8.2888 -8.2888 -7.6480 -7.6480 -1.3637 -1.3637 -0.7282 -0.7282 -0.6736 -0.6736 -0.1071 -0.1071 0.7417 0.7417 1.0978 1.0978 1.1254 1.1254 1.5939 1.5939 2.1713 2.1713 2.6343 2.6343 4.1069 4.1069 4.6887 4.6887 8.2014 8.2014 8.9725 8.9725 k =-0.5000 0.3305 0.0654 ( 4364 PWs) bands (ev): -10.2620 -10.2620 -9.9054 -9.9054 -8.3082 -8.3082 -7.6323 -7.6323 -1.3772 -1.3772 -0.7093 -0.7093 -0.6785 -0.6785 -0.0851 -0.0851 0.7334 0.7334 1.0593 1.0593 1.1037 1.1037 1.5958 1.5958 2.1934 2.1934 2.6642 2.6642 4.1026 4.1026 4.7158 4.7158 8.1579 8.1579 8.9278 8.9278 k =-0.5000 0.3305 0.0523 ( 4372 PWs) bands (ev): -10.2677 -10.2677 -9.8953 -9.8953 -8.3245 -8.3245 -7.6192 -7.6192 -1.3884 -1.3884 -0.7050 -0.7050 -0.6704 -0.6704 -0.0666 -0.0666 0.7298 0.7298 1.0222 1.0222 1.0847 1.0847 1.5988 1.5988 2.2123 2.2123 2.6891 2.6891 4.0996 4.0996 4.7389 4.7389 8.1220 8.1220 8.8890 8.8890 k =-0.5000 0.3305 0.0392 ( 4364 PWs) bands (ev): -10.2722 -10.2722 -9.8872 -9.8872 -8.3374 -8.3374 -7.6090 -7.6090 -1.3971 -1.3971 -0.7085 -0.7085 -0.6566 -0.6566 -0.0520 -0.0520 0.7304 0.7304 0.9888 0.9888 1.0691 1.0691 1.6019 1.6019 2.2273 2.2273 2.7089 2.7089 4.0975 4.0975 4.7574 4.7574 8.0939 8.0939 8.8574 8.8574 k =-0.5000 0.3305 0.0262 ( 4360 PWs) bands (ev): -10.2754 -10.2754 -9.8812 -9.8812 -8.3468 -8.3468 -7.6016 -7.6016 -1.4034 -1.4034 -0.7123 -0.7123 -0.6450 -0.6450 -0.0416 -0.0416 0.7337 0.7337 0.9613 0.9613 1.0575 1.0575 1.6046 1.6046 2.2382 2.2382 2.7231 2.7231 4.0962 4.0962 4.7710 4.7710 8.0737 8.0737 8.8342 8.8342 k =-0.5000 0.3305 0.0131 ( 4360 PWs) bands (ev): -10.2774 -10.2774 -9.8776 -9.8776 -8.3525 -8.3525 -7.5971 -7.5971 -1.4072 -1.4072 -0.7148 -0.7148 -0.6376 -0.6376 -0.0353 -0.0353 0.7374 0.7374 0.9428 0.9428 1.0503 1.0503 1.6063 1.6063 2.2449 2.2449 2.7318 2.7318 4.0955 4.0955 4.7793 4.7793 8.0615 8.0615 8.8200 8.8200 k =-0.5000 0.3305 0.0000 ( 4358 PWs) bands (ev): -10.2780 -10.2780 -9.8764 -9.8764 -8.3544 -8.3544 -7.5956 -7.5956 -1.4084 -1.4084 -0.7157 -0.7157 -0.6351 -0.6351 -0.0332 -0.0332 0.7391 0.7391 0.9362 0.9362 1.0479 1.0479 1.6070 1.6070 2.2471 2.2471 2.7347 2.7347 4.0953 4.0953 4.7821 4.7821 8.0574 8.0574 8.8152 8.8152 k = 0.0000 0.0000 0.2223 ( 4332 PWs) bands (ev): -10.3964 -10.3964 -10.3963 -10.3963 -8.1058 -8.1058 -8.1058 -8.1058 -1.0892 -1.0892 -1.0892 -1.0892 1.1705 1.1705 1.1706 1.1706 1.6677 1.6677 1.6677 1.6677 2.0917 2.0917 2.0918 2.0918 2.9647 2.9647 2.9647 2.9647 4.5553 4.5553 4.5553 4.5553 8.6719 8.6719 8.6719 8.6719 k =-0.0114 0.0075 0.2223 ( 4340 PWs) bands (ev): -10.3960 -10.3960 -10.3959 -10.3959 -8.1056 -8.1056 -8.1056 -8.1056 -1.0902 -1.0902 -1.0883 -1.0883 1.1614 1.1614 1.1766 1.1766 1.6594 1.6594 1.6727 1.6727 2.0869 2.0869 2.0936 2.0936 2.9555 2.9555 2.9720 2.9720 4.5492 4.5492 4.5619 4.5619 8.6714 8.6714 8.6789 8.6789 k =-0.0227 0.0150 0.2223 ( 4340 PWs) bands (ev): -10.3950 -10.3950 -10.3949 -10.3949 -8.1051 -8.1051 -8.1050 -8.1050 -1.0912 -1.0912 -1.0875 -1.0875 1.1492 1.1492 1.1795 1.1795 1.6478 1.6478 1.6744 1.6744 2.0789 2.0789 2.0928 2.0928 2.9444 2.9444 2.9772 2.9772 4.5439 4.5439 4.5690 4.5690 8.6773 8.6773 8.6922 8.6922 k =-0.0341 0.0225 0.2223 ( 4334 PWs) bands (ev): -10.3933 -10.3933 -10.3932 -10.3932 -8.1042 -8.1042 -8.1041 -8.1041 -1.0923 -1.0923 -1.0868 -1.0868 1.1340 1.1340 1.1791 1.1791 1.6328 1.6328 1.6732 1.6732 2.0677 2.0677 2.0895 2.0895 2.9315 2.9315 2.9806 2.9806 4.5393 4.5393 4.5762 4.5762 8.6896 8.6896 8.7118 8.7118 k =-0.0455 0.0300 0.2223 ( 4346 PWs) bands (ev): -10.3909 -10.3909 -10.3908 -10.3908 -8.1029 -8.1029 -8.1028 -8.1028 -1.0935 -1.0935 -1.0862 -1.0862 1.1158 1.1158 1.1752 1.1752 1.6147 1.6147 1.6691 1.6691 2.0532 2.0532 2.0841 2.0841 2.9169 2.9169 2.9819 2.9819 4.5354 4.5354 4.5835 4.5835 8.7084 8.7084 8.7374 8.7374 k =-0.0568 0.0376 0.2223 ( 4358 PWs) bands (ev): -10.3879 -10.3879 -10.3877 -10.3877 -8.1012 -8.1012 -8.1011 -8.1011 -1.0948 -1.0948 -1.0857 -1.0857 1.0947 1.0947 1.1676 1.1676 1.5937 1.5937 1.6625 1.6625 2.0355 2.0355 2.0767 2.0767 2.9008 2.9008 2.9814 2.9814 4.5321 4.5321 4.5904 4.5904 8.7335 8.7335 8.7688 8.7688 k =-0.0682 0.0451 0.2223 ( 4362 PWs) bands (ev): -10.3842 -10.3842 -10.3840 -10.3840 -8.0992 -8.0992 -8.0991 -8.0991 -1.0961 -1.0961 -1.0853 -1.0853 1.0706 1.0706 1.1560 1.1560 1.5703 1.5703 1.6535 1.6535 2.0147 2.0147 2.0677 2.0677 2.8832 2.8832 2.9790 2.9790 4.5294 4.5294 4.5969 4.5969 8.7647 8.7647 8.8059 8.8059 k =-0.0795 0.0526 0.2223 ( 4354 PWs) bands (ev): -10.3798 -10.3798 -10.3796 -10.3796 -8.0969 -8.0969 -8.0967 -8.0967 -1.0974 -1.0974 -1.0849 -1.0849 1.0436 1.0436 1.1401 1.1401 1.5450 1.5450 1.6423 1.6423 1.9912 1.9912 2.0573 2.0573 2.8643 2.8643 2.9748 2.9748 4.5270 4.5270 4.6025 4.6025 8.8017 8.8017 8.8480 8.8480 k =-0.0909 0.0601 0.2223 ( 4340 PWs) bands (ev): -10.3749 -10.3749 -10.3747 -10.3747 -8.0942 -8.0942 -8.0940 -8.0940 -1.0988 -1.0988 -1.0846 -1.0846 1.0137 1.0137 1.1196 1.1196 1.5184 1.5184 1.6292 1.6292 1.9651 1.9651 2.0457 2.0457 2.8442 2.8442 2.9690 2.9690 4.5249 4.5249 4.6072 4.6072 8.8442 8.8442 8.8947 8.8947 k =-0.1023 0.0676 0.2223 ( 4344 PWs) bands (ev): -10.3693 -10.3693 -10.3691 -10.3691 -8.0912 -8.0912 -8.0909 -8.0909 -1.1002 -1.1002 -1.0845 -1.0845 0.9810 0.9810 1.0941 1.0941 1.4913 1.4913 1.6144 1.6144 1.9370 1.9370 2.0330 2.0330 2.8230 2.8230 2.9614 2.9614 4.5227 4.5227 4.6107 4.6107 8.8916 8.8916 8.9452 8.9452 k =-0.1136 0.0751 0.2223 ( 4350 PWs) bands (ev): -10.3632 -10.3632 -10.3629 -10.3629 -8.0879 -8.0879 -8.0876 -8.0876 -1.1016 -1.1016 -1.0844 -1.0844 0.9453 0.9453 1.0635 1.0635 1.4644 1.4644 1.5981 1.5981 1.9072 1.9072 2.0194 2.0194 2.8008 2.8008 2.9522 2.9522 4.5205 4.5205 4.6128 4.6128 8.9431 8.9431 8.9984 8.9984 k =-0.1250 0.0826 0.2223 ( 4366 PWs) bands (ev): -10.3565 -10.3565 -10.3562 -10.3562 -8.0843 -8.0843 -8.0840 -8.0840 -1.1031 -1.1031 -1.0843 -1.0843 0.9069 0.9069 1.0276 1.0276 1.4382 1.4382 1.5803 1.5803 1.8763 1.8763 2.0051 2.0051 2.7777 2.7777 2.9414 2.9414 4.5178 4.5178 4.6134 4.6134 8.9976 8.9976 9.0530 9.0530 k =-0.1364 0.0901 0.2223 ( 4358 PWs) bands (ev): -10.3493 -10.3493 -10.3490 -10.3490 -8.0804 -8.0804 -8.0801 -8.0801 -1.1045 -1.1045 -1.0844 -1.0844 0.8658 0.8658 0.9866 0.9866 1.4130 1.4130 1.5614 1.5614 1.8446 1.8446 1.9901 1.9901 2.7538 2.7538 2.9291 2.9291 4.5148 4.5148 4.6126 4.6126 9.0537 9.0537 9.1071 9.1071 k =-0.1477 0.0976 0.2223 ( 4362 PWs) bands (ev): -10.3416 -10.3416 -10.3413 -10.3413 -8.0763 -8.0763 -8.0759 -8.0759 -1.1058 -1.1058 -1.0844 -1.0844 0.8221 0.8221 0.9408 0.9408 1.3891 1.3891 1.5415 1.5415 1.8127 1.8127 1.9747 1.9747 2.7290 2.7290 2.9152 2.9152 4.5111 4.5111 4.6102 4.6102 9.1096 9.1096 9.1587 9.1587 k =-0.1591 0.1051 0.2223 ( 4354 PWs) bands (ev): -10.3335 -10.3335 -10.3332 -10.3332 -8.0719 -8.0719 -8.0715 -8.0715 -1.1072 -1.1072 -1.0846 -1.0846 0.7760 0.7760 0.8908 0.8908 1.3665 1.3665 1.5206 1.5206 1.7809 1.7809 1.9589 1.9589 2.7035 2.7035 2.8999 2.8999 4.5068 4.5068 4.6062 4.6062 9.1632 9.1632 9.2060 9.2060 k =-0.1705 0.1127 0.2223 ( 4368 PWs) bands (ev): -10.3249 -10.3249 -10.3246 -10.3246 -8.0673 -8.0673 -8.0669 -8.0669 -1.1085 -1.1085 -1.0848 -1.0848 0.7276 0.7276 0.8370 0.8370 1.3451 1.3451 1.4990 1.4990 1.7497 1.7497 1.9428 1.9428 2.6772 2.6772 2.8830 2.8830 4.5017 4.5017 4.6007 4.6007 9.2120 9.2120 9.2472 9.2472 k =-0.1818 0.1202 0.2223 ( 4372 PWs) bands (ev): -10.3160 -10.3160 -10.3157 -10.3157 -8.0625 -8.0625 -8.0621 -8.0621 -1.1097 -1.1097 -1.0850 -1.0850 0.6772 0.6772 0.7801 0.7801 1.3247 1.3247 1.4767 1.4767 1.7195 1.7195 1.9266 1.9266 2.6503 2.6503 2.8647 2.8647 4.4959 4.4959 4.5938 4.5938 9.2537 9.2537 9.2808 9.2808 k =-0.1932 0.1277 0.2223 ( 4366 PWs) bands (ev): -10.3067 -10.3067 -10.3064 -10.3064 -8.0576 -8.0576 -8.0572 -8.0572 -1.1108 -1.1108 -1.0853 -1.0853 0.6251 0.6251 0.7208 0.7208 1.3053 1.3053 1.4540 1.4540 1.6904 1.6904 1.9105 1.9105 2.6227 2.6227 2.8450 2.8450 4.4893 4.4893 4.5855 4.5855 9.2864 9.2864 9.3058 9.3058 k =-0.2045 0.1352 0.2223 ( 4370 PWs) bands (ev): -10.2972 -10.2972 -10.2968 -10.2968 -8.0525 -8.0525 -8.0521 -8.0521 -1.1119 -1.1119 -1.0856 -1.0856 0.5713 0.5713 0.6596 0.6596 1.2867 1.2867 1.4309 1.4309 1.6628 1.6628 1.8944 1.8944 2.5945 2.5945 2.8239 2.8239 4.4820 4.4820 4.5760 4.5760 9.3088 9.3088 9.3215 9.3215 k =-0.2159 0.1427 0.2223 ( 4370 PWs) bands (ev): -10.2874 -10.2874 -10.2870 -10.2870 -8.0473 -8.0473 -8.0468 -8.0468 -1.1128 -1.1128 -1.0859 -1.0859 0.5164 0.5164 0.5971 0.5971 1.2689 1.2689 1.4076 1.4076 1.6368 1.6368 1.8786 1.8786 2.5657 2.5657 2.8015 2.8015 4.4740 4.4740 4.5654 4.5654 9.3203 9.3203 9.3276 9.3276 k =-0.2273 0.1502 0.2223 ( 4366 PWs) bands (ev): -10.2773 -10.2773 -10.2770 -10.2770 -8.0419 -8.0419 -8.0415 -8.0415 -1.1136 -1.1136 -1.0862 -1.0862 0.4606 0.4606 0.5338 0.5338 1.2517 1.2517 1.3842 1.3842 1.6125 1.6125 1.8632 1.8632 2.5363 2.5363 2.7778 2.7778 4.4653 4.4653 4.5538 4.5538 9.3214 9.3214 9.3247 9.3247 k =-0.2386 0.1577 0.2223 ( 4374 PWs) bands (ev): -10.2672 -10.2672 -10.2668 -10.2668 -8.0365 -8.0365 -8.0361 -8.0361 -1.1142 -1.1142 -1.0866 -1.0866 0.4041 0.4041 0.4702 0.4702 1.2351 1.2351 1.3610 1.3610 1.5900 1.5900 1.8482 1.8482 2.5065 2.5065 2.7528 2.7528 4.4561 4.4561 4.5414 4.5414 9.3133 9.3133 9.3138 9.3138 k =-0.2500 0.1652 0.2223 ( 4374 PWs) bands (ev): -10.2569 -10.2569 -10.2566 -10.2566 -8.0311 -8.0311 -8.0307 -8.0307 -1.1147 -1.1147 -1.0869 -1.0869 0.3473 0.3473 0.4066 0.4066 1.2190 1.2190 1.3379 1.3379 1.5694 1.5694 1.8338 1.8338 2.4763 2.4763 2.7268 2.7268 4.4465 4.4465 4.5283 4.5283 9.2965 9.2965 9.2978 9.2978 k =-0.2614 0.1727 0.2223 ( 4376 PWs) bands (ev): -10.2466 -10.2466 -10.2463 -10.2463 -8.0257 -8.0257 -8.0252 -8.0252 -1.1150 -1.1150 -1.0872 -1.0872 0.2906 0.2906 0.3435 0.3435 1.2035 1.2035 1.3153 1.3153 1.5506 1.5506 1.8200 1.8200 2.4458 2.4458 2.6997 2.6997 4.4364 4.4364 4.5147 4.5147 9.2745 9.2745 9.2769 9.2769 k =-0.2727 0.1803 0.2223 ( 4380 PWs) bands (ev): -10.2363 -10.2363 -10.2360 -10.2360 -8.0202 -8.0202 -8.0198 -8.0198 -1.1152 -1.1152 -1.0874 -1.0874 0.2342 0.2342 0.2812 0.2812 1.1886 1.1886 1.2932 1.2932 1.5338 1.5338 1.8069 1.8069 2.4151 2.4151 2.6716 2.6716 4.4261 4.4261 4.5006 4.5006 9.2497 9.2497 9.2526 9.2526 k =-0.2841 0.1878 0.2223 ( 4380 PWs) bands (ev): -10.2261 -10.2261 -10.2257 -10.2257 -8.0148 -8.0148 -8.0144 -8.0144 -1.1151 -1.1151 -1.0877 -1.0877 0.1785 0.1785 0.2200 0.2200 1.1742 1.1742 1.2717 1.2717 1.5189 1.5189 1.7945 1.7945 2.3843 2.3843 2.6426 2.6426 4.4156 4.4156 4.4863 4.4863 9.2235 9.2235 9.2265 9.2265 k =-0.2955 0.1953 0.2223 ( 4376 PWs) bands (ev): -10.2160 -10.2160 -10.2156 -10.2156 -8.0095 -8.0095 -8.0091 -8.0091 -1.1148 -1.1148 -1.0878 -1.0878 0.1237 0.1237 0.1601 0.1601 1.1604 1.1604 1.2509 1.2509 1.5059 1.5059 1.7828 1.7828 2.3536 2.3536 2.6129 2.6129 4.4050 4.4050 4.4719 4.4719 9.1972 9.1972 9.2000 9.2000 k =-0.3068 0.2028 0.2223 ( 4380 PWs) bands (ev): -10.2060 -10.2060 -10.2056 -10.2056 -8.0043 -8.0043 -8.0038 -8.0038 -1.1144 -1.1144 -1.0880 -1.0880 0.0702 0.0702 0.1020 0.1020 1.1472 1.1472 1.2309 1.2309 1.4948 1.4948 1.7719 1.7719 2.3232 2.3232 2.5826 2.5826 4.3945 4.3945 4.4574 4.4574 9.1717 9.1717 9.1742 9.1742 k =-0.3182 0.2103 0.2223 ( 4376 PWs) bands (ev): -10.1962 -10.1962 -10.1959 -10.1959 -7.9992 -7.9992 -7.9987 -7.9987 -1.1137 -1.1137 -1.0880 -1.0880 0.0181 0.0181 0.0457 0.0457 1.1347 1.1347 1.2118 1.2118 1.4857 1.4857 1.7618 1.7618 2.2932 2.2932 2.5517 2.5517 4.3841 4.3841 4.4431 4.4431 9.1477 9.1477 9.1497 9.1497 k =-0.3295 0.2178 0.2223 ( 4380 PWs) bands (ev): -10.1867 -10.1867 -10.1864 -10.1864 -7.9942 -7.9942 -7.9938 -7.9938 -1.1128 -1.1128 -1.0880 -1.0880 -0.0323 -0.0323 -0.0084 -0.0084 1.1228 1.1228 1.1936 1.1936 1.4785 1.4785 1.7522 1.7522 2.2639 2.2639 2.5205 2.5205 4.3739 4.3739 4.4290 4.4290 9.1257 9.1257 9.1271 9.1271 k =-0.3409 0.2253 0.2223 ( 4396 PWs) bands (ev): -10.1776 -10.1776 -10.1773 -10.1773 -7.9894 -7.9894 -7.9890 -7.9890 -1.1117 -1.1117 -1.0880 -1.0880 -0.0806 -0.0806 -0.0601 -0.0601 1.1116 1.1116 1.1763 1.1763 1.4731 1.4731 1.7433 1.7433 2.2356 2.2356 2.4890 2.4890 4.3640 4.3640 4.4153 4.4153 9.1060 9.1060 9.1067 9.1067 k =-0.3523 0.2328 0.2223 ( 4412 PWs) bands (ev): -10.1688 -10.1688 -10.1685 -10.1685 -7.9848 -7.9848 -7.9845 -7.9845 -1.1104 -1.1104 -1.0879 -1.0879 -0.1268 -0.1268 -0.1093 -0.1093 1.1012 1.1012 1.1600 1.1600 1.4697 1.4697 1.7347 1.7347 2.2086 2.2086 2.4575 2.4575 4.3546 4.3546 4.4020 4.4020 9.0887 9.0887 9.0888 9.0888 k =-0.3636 0.2403 0.2223 ( 4418 PWs) bands (ev): -10.1604 -10.1604 -10.1601 -10.1601 -7.9805 -7.9805 -7.9801 -7.9801 -1.1089 -1.1089 -1.0877 -1.0877 -0.1705 -0.1705 -0.1557 -0.1557 1.0915 1.0915 1.1448 1.1448 1.4683 1.4683 1.7263 1.7263 2.1832 2.1832 2.4260 2.4260 4.3456 4.3456 4.3892 4.3892 9.0733 9.0733 9.0741 9.0741 k =-0.3750 0.2478 0.2223 ( 4406 PWs) bands (ev): -10.1526 -10.1526 -10.1523 -10.1523 -7.9764 -7.9764 -7.9760 -7.9760 -1.1072 -1.1072 -1.0874 -1.0874 -0.2117 -0.2117 -0.1992 -0.1992 1.0826 1.0826 1.1305 1.1305 1.4686 1.4686 1.7180 1.7180 2.1598 2.1598 2.3948 2.3948 4.3373 4.3373 4.3770 4.3770 9.0605 9.0605 9.0619 9.0619 k =-0.3864 0.2554 0.2223 ( 4406 PWs) bands (ev): -10.1452 -10.1452 -10.1449 -10.1449 -7.9725 -7.9725 -7.9722 -7.9722 -1.1054 -1.1054 -1.0871 -1.0871 -0.2500 -0.2500 -0.2396 -0.2396 1.0746 1.0746 1.1174 1.1174 1.4709 1.4709 1.7094 1.7094 2.1389 2.1389 2.3639 2.3639 4.3295 4.3295 4.3655 4.3655 9.0500 9.0500 9.0520 9.0520 k =-0.3977 0.2629 0.2223 ( 4372 PWs) bands (ev): -10.1383 -10.1383 -10.1381 -10.1381 -7.9690 -7.9690 -7.9687 -7.9687 -1.1035 -1.1035 -1.0868 -1.0868 -0.2853 -0.2853 -0.2767 -0.2767 1.0674 1.0674 1.1053 1.1053 1.4749 1.4749 1.7002 1.7002 2.1207 2.1207 2.3336 2.3336 4.3225 4.3225 4.3548 4.3548 9.0419 9.0419 9.0443 9.0443 k =-0.4091 0.2704 0.2223 ( 4372 PWs) bands (ev): -10.1321 -10.1321 -10.1319 -10.1319 -7.9658 -7.9658 -7.9655 -7.9655 -1.1015 -1.1015 -1.0864 -1.0864 -0.3174 -0.3174 -0.3104 -0.3104 1.0610 1.0610 1.0943 1.0943 1.4807 1.4807 1.6903 1.6903 2.1058 2.1058 2.3041 2.3041 4.3163 4.3163 4.3448 4.3448 9.0357 9.0357 9.0386 9.0386 k =-0.4205 0.2779 0.2223 ( 4368 PWs) bands (ev): -10.1265 -10.1265 -10.1263 -10.1263 -7.9629 -7.9629 -7.9626 -7.9626 -1.0994 -1.0994 -1.0861 -1.0861 -0.3462 -0.3462 -0.3406 -0.3406 1.0556 1.0556 1.0843 1.0843 1.4882 1.4882 1.6793 1.6793 2.0944 2.0944 2.2755 2.2755 4.3108 4.3108 4.3357 4.3357 9.0314 9.0314 9.0345 9.0345 k =-0.4318 0.2854 0.2223 ( 4368 PWs) bands (ev): -10.1216 -10.1216 -10.1214 -10.1214 -7.9603 -7.9603 -7.9601 -7.9601 -1.0973 -1.0973 -1.0859 -1.0859 -0.3715 -0.3715 -0.3671 -0.3671 1.0511 1.0511 1.0754 1.0754 1.4973 1.4973 1.6673 1.6673 2.0867 2.0867 2.2480 2.2480 4.3063 4.3063 4.3275 4.3275 9.0287 9.0287 9.0318 9.0318 k =-0.4432 0.2929 0.2223 ( 4362 PWs) bands (ev): -10.1174 -10.1174 -10.1173 -10.1173 -7.9581 -7.9581 -7.9580 -7.9580 -1.0953 -1.0953 -1.0857 -1.0857 -0.3932 -0.3932 -0.3898 -0.3898 1.0475 1.0475 1.0676 1.0676 1.5078 1.5078 1.6541 1.6541 2.0829 2.0829 2.2218 2.2218 4.3026 4.3026 4.3203 4.3203 9.0271 9.0271 9.0301 9.0301 k =-0.4545 0.3004 0.2223 ( 4366 PWs) bands (ev): -10.1139 -10.1139 -10.1138 -10.1138 -7.9563 -7.9563 -7.9562 -7.9562 -1.0934 -1.0934 -1.0857 -1.0857 -0.4111 -0.4111 -0.4085 -0.4085 1.0449 1.0449 1.0609 1.0609 1.5198 1.5198 1.6400 1.6400 2.0829 2.0829 2.1972 2.1972 4.2998 4.2998 4.3140 4.3140 9.0265 9.0265 9.0291 9.0291 k =-0.4659 0.3079 0.2223 ( 4366 PWs) bands (ev): -10.1112 -10.1112 -10.1111 -10.1111 -7.9549 -7.9549 -7.9548 -7.9548 -1.0916 -1.0916 -1.0858 -1.0858 -0.4251 -0.4251 -0.4233 -0.4233 1.0433 1.0433 1.0552 1.0552 1.5329 1.5329 1.6249 1.6249 2.0867 2.0867 2.1742 2.1742 4.2981 4.2981 4.3087 4.3087 9.0264 9.0264 9.0286 9.0286 k =-0.4773 0.3154 0.2223 ( 4370 PWs) bands (ev): -10.1093 -10.1093 -10.1092 -10.1092 -7.9539 -7.9539 -7.9538 -7.9538 -1.0900 -1.0900 -1.0861 -1.0861 -0.4351 -0.4351 -0.4339 -0.4339 1.0427 1.0427 1.0506 1.0506 1.5471 1.5471 1.6093 1.6093 2.0940 2.0940 2.1533 2.1533 4.2973 4.2973 4.3043 4.3043 9.0268 9.0268 9.0283 9.0283 k =-0.4886 0.3230 0.2223 ( 4366 PWs) bands (ev): -10.1081 -10.1081 -10.1080 -10.1080 -7.9533 -7.9533 -7.9532 -7.9532 -1.0887 -1.0887 -1.0867 -1.0867 -0.4410 -0.4410 -0.4405 -0.4405 1.0432 1.0432 1.0471 1.0471 1.5620 1.5620 1.5935 1.5935 2.1046 2.1046 2.1345 2.1345 4.2975 4.2975 4.3011 4.3011 9.0272 9.0272 9.0280 9.0280 k =-0.5000 0.3305 0.2223 ( 4372 PWs) bands (ev): -10.1077 -10.1077 -10.1076 -10.1076 -7.9531 -7.9531 -7.9530 -7.9530 -1.0876 -1.0876 -1.0875 -1.0875 -0.4429 -0.4429 -0.4428 -0.4428 1.0446 1.0446 1.0446 1.0446 1.5776 1.5776 1.5776 1.5776 2.1181 2.1181 2.1182 2.1182 4.2988 4.2988 4.2988 4.2988 9.0276 9.0276 9.0277 9.0277 Writing output data file I.save init_run : 0.13s CPU 0.23s WALL ( 1 calls) electrons : 86.52s CPU 88.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 86.52s CPU 88.77s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 354 calls) cegterg : 79.93s CPU 81.34s WALL ( 617 calls) Called by sum_band: Called by *egterg: h_psi : 39.02s CPU 40.14s WALL ( 9138 calls) s_psi : 3.68s CPU 3.73s WALL ( 9138 calls) g_psi : 0.20s CPU 0.17s WALL ( 8167 calls) cdiaghg : 31.24s CPU 31.49s WALL ( 8521 calls) cegterg:over : 3.15s CPU 3.28s WALL ( 8167 calls) cegterg:upda : 2.88s CPU 2.92s WALL ( 8167 calls) cegterg:last : 1.59s CPU 1.72s WALL ( 1327 calls) cdiaghg:chol : 1.77s CPU 1.75s WALL ( 8521 calls) cdiaghg:inve : 0.74s CPU 0.70s WALL ( 8521 calls) cdiaghg:para : 2.00s CPU 1.93s WALL ( 17042 calls) Called by h_psi: h_psi:vloc : 30.60s CPU 31.49s WALL ( 9138 calls) h_psi:vnl : 8.27s CPU 8.49s WALL ( 9138 calls) add_vuspsi : 4.22s CPU 4.34s WALL ( 9138 calls) General routines calbec : 4.02s CPU 4.13s WALL ( 9138 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.30s CPU 29.17s WALL ( 575508 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.22s WALL ( 708 calls) Parallel routines fft_scatter : 14.42s CPU 14.93s WALL ( 575531 calls) PWSCF : 1m38.94s CPU 1m55.48s WALL This run was terminated on: 11:20:50 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=