Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:48:35 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: ./CdCl2.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 115 33 9 3819 580 93 Max 116 34 10 3820 598 97 Sum 4143 1191 355 137501 21269 3433 bravais-lattice index = 14 lattice parameter (alat) = 11.7730 a.u. unit-cell volume = 504.1637 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.773043 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.809054 celldm(5)= 0.809054 celldm(6)= 0.809054 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.809054 0.587735 0.000000 ) a(3) = ( 0.809054 0.262850 0.525683 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.376562 -0.850750 ) b(2) = ( 0.000000 1.701447 -0.850750 ) b(3) = ( 0.000000 0.000000 1.902288 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class 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= 323 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0104167 -0.0143392 -0.0088620), wk = 0.0030960 k( 3) = ( 0.0208333 -0.0286784 -0.0177240), wk = 0.0030960 k( 4) = ( 0.0312500 -0.0430176 -0.0265859), wk = 0.0030960 k( 5) = ( 0.0416667 -0.0573567 -0.0354479), wk = 0.0030960 k( 6) = ( 0.0520833 -0.0716959 -0.0443099), wk = 0.0030960 k( 7) = ( 0.0625000 -0.0860351 -0.0531719), wk = 0.0030960 k( 8) = ( 0.0729167 -0.1003743 -0.0620339), wk = 0.0030960 k( 9) = ( 0.0833333 -0.1147135 -0.0708958), wk = 0.0030960 k( 10) = ( 0.0937500 -0.1290527 -0.0797578), wk = 0.0030960 k( 11) = ( 0.1041667 -0.1433919 -0.0886198), wk = 0.0030960 k( 12) = ( 0.1145833 -0.1577310 -0.0974818), wk = 0.0030960 k( 13) = ( 0.1250000 -0.1720702 -0.1063438), wk = 0.0030960 k( 14) = ( 0.1354167 -0.1864094 -0.1152058), wk = 0.0030960 k( 15) = ( 0.1458333 -0.2007486 -0.1240677), wk = 0.0030960 k( 16) = ( 0.1562500 -0.2150878 -0.1329297), wk = 0.0030960 k( 17) = ( 0.1666667 -0.2294270 -0.1417917), wk = 0.0030960 k( 18) = ( 0.1770833 -0.2437662 -0.1506537), wk = 0.0030960 k( 19) = ( 0.1875000 -0.2581053 -0.1595157), wk = 0.0030960 k( 20) = ( 0.1979167 -0.2724445 -0.1683776), wk = 0.0030960 k( 21) = ( 0.2083333 -0.2867837 -0.1772396), wk = 0.0030960 k( 22) = ( 0.2187500 -0.3011229 -0.1861016), wk = 0.0030960 k( 23) = ( 0.2291667 -0.3154621 -0.1949636), wk = 0.0030960 k( 24) = ( 0.2395833 -0.3298013 -0.2038256), wk = 0.0030960 k( 25) = ( 0.2500000 -0.3441405 -0.2126875), wk = 0.0030960 k( 26) = ( 0.2604167 -0.3584797 -0.2215495), wk = 0.0030960 k( 27) = ( 0.2708333 -0.3728188 -0.2304115), wk = 0.0030960 k( 28) = ( 0.2812500 -0.3871580 -0.2392735), wk = 0.0030960 k( 29) = ( 0.2916667 -0.4014972 -0.2481355), wk = 0.0030960 k( 30) = ( 0.3020833 -0.4158364 -0.2569974), wk = 0.0030960 k( 31) = ( 0.3125000 -0.4301756 -0.2658594), wk = 0.0030960 k( 32) = ( 0.3229167 -0.4445148 -0.2747214), wk = 0.0030960 k( 33) = ( 0.3333333 -0.4588539 -0.2835834), wk = 0.0030960 k( 34) = ( 0.3437500 -0.4731931 -0.2924454), wk = 0.0030960 k( 35) = ( 0.3541667 -0.4875323 -0.3013073), wk = 0.0030960 k( 36) = ( 0.3645833 -0.5018715 -0.3101693), wk = 0.0030960 k( 37) = ( 0.3750000 -0.5162107 -0.3190313), wk = 0.0030960 k( 38) = ( 0.3854167 -0.5305499 -0.3278933), wk = 0.0030960 k( 39) = ( 0.3958333 -0.5448891 -0.3367553), wk = 0.0030960 k( 40) = ( 0.4062500 -0.5592282 -0.3456172), wk = 0.0030960 k( 41) = ( 0.4166667 -0.5735674 -0.3544792), wk = 0.0030960 k( 42) = ( 0.4270833 -0.5879066 -0.3633412), wk = 0.0030960 k( 43) = ( 0.4375000 -0.6022458 -0.3722032), wk = 0.0030960 k( 44) = ( 0.4479167 -0.6165850 -0.3810652), wk = 0.0030960 k( 45) = ( 0.4583333 -0.6309242 -0.3899271), wk = 0.0030960 k( 46) = ( 0.4687500 -0.6452634 -0.3987891), wk = 0.0030960 k( 47) = ( 0.4791667 -0.6596026 -0.4076511), wk = 0.0030960 k( 48) = ( 0.4895833 -0.6739417 -0.4165131), wk = 0.0030960 k( 49) = ( 0.5000000 -0.6882809 -0.4253751), wk = 0.0030960 k( 50) = ( 0.5000000 -0.6882809 -0.4253751), wk = 0.0030960 k( 51) = ( 0.5000000 -0.6781266 -0.4418053), wk = 0.0030960 k( 52) = ( 0.5000000 -0.6679723 -0.4582356), wk = 0.0030960 k( 53) = ( 0.5000000 -0.6578179 -0.4746659), wk = 0.0030960 k( 54) = ( 0.5000000 -0.6476636 -0.4910962), wk = 0.0030960 k( 55) = ( 0.5000000 -0.6375093 -0.5075264), wk = 0.0030960 k( 56) = ( 0.5000000 -0.6273550 -0.5239567), wk = 0.0030960 k( 57) = ( 0.5000000 -0.6172006 -0.5403870), wk = 0.0030960 k( 58) = ( 0.5000000 -0.6070463 -0.5568173), wk = 0.0030960 k( 59) = ( 0.5000000 -0.5968920 -0.5732475), wk = 0.0030960 k( 60) = ( 0.5000000 -0.5867377 -0.5896778), wk = 0.0030960 k( 61) = ( 0.5000000 -0.5765833 -0.6061081), wk = 0.0030960 k( 62) = ( 0.5000000 -0.5664290 -0.6225384), wk = 0.0030960 k( 63) = ( 0.5000000 -0.5562747 -0.6389686), wk = 0.0030960 k( 64) = ( 0.5000000 -0.5461204 -0.6553989), wk = 0.0030960 k( 65) = ( 0.5000000 -0.5359660 -0.6718292), wk = 0.0030960 k( 66) = ( 0.5000000 -0.5258117 -0.6882595), wk = 0.0030960 k( 67) = ( 0.5000000 -0.5156574 -0.7046897), wk = 0.0030960 k( 68) = ( 0.5000000 -0.5055031 -0.7211200), wk = 0.0030960 k( 69) = ( 0.5000000 -0.4953487 -0.7375503), wk = 0.0030960 k( 70) = ( 0.5000000 -0.4851944 -0.7539805), wk = 0.0030960 k( 71) = ( 0.5000000 -0.4750401 -0.7704108), wk = 0.0030960 k( 72) = ( 0.5000000 -0.4648858 -0.7868411), wk = 0.0030960 k( 73) = ( 0.5000000 -0.4547314 -0.8032713), wk = 0.0030960 k( 74) = ( 0.5000000 -0.4445771 -0.8197016), wk = 0.0030960 k( 75) = ( 0.5000000 -0.4344228 -0.8361319), wk = 0.0030960 k( 76) = ( 0.5000000 -0.4242685 -0.8525622), wk = 0.0030960 k( 77) = ( 0.5000000 -0.4141141 -0.8689924), wk = 0.0030960 k( 78) = ( 0.5000000 -0.4039598 -0.8854227), wk = 0.0030960 k( 79) = ( 0.5000000 -0.3938055 -0.9018530), wk = 0.0030960 k( 80) = ( 0.5000000 -0.3836511 -0.9182833), wk = 0.0030960 k( 81) = ( 0.5000000 -0.3734968 -0.9347135), wk = 0.0030960 k( 82) = ( 0.5000000 -0.3633425 -0.9511438), wk = 0.0030960 k( 83) = ( 0.8090223 -0.2629457 -0.7503564), wk = 0.0030960 k( 84) = ( 0.8029631 -0.2546047 -0.7336751), wk = 0.0030960 k( 85) = ( 0.7969038 -0.2462638 -0.7169937), wk = 0.0030960 k( 86) = ( 0.7908445 -0.2379228 -0.7003123), wk = 0.0030960 k( 87) = ( 0.7847853 -0.2295819 -0.6836309), wk = 0.0030960 k( 88) = ( 0.7787260 -0.2212409 -0.6669496), wk = 0.0030960 k( 89) = ( 0.7726668 -0.2129000 -0.6502682), wk = 0.0030960 k( 90) = ( 0.7666075 -0.2045590 -0.6335868), wk = 0.0030960 k( 91) = ( 0.7605482 -0.1962181 -0.6169054), wk = 0.0030960 k( 92) = ( 0.7544890 -0.1878771 -0.6002241), wk = 0.0030960 k( 93) = ( 0.7484297 -0.1795362 -0.5835427), wk = 0.0030960 k( 94) = ( 0.7423705 -0.1711952 -0.5668613), wk = 0.0030960 k( 95) = ( 0.7363112 -0.1628543 -0.5501799), wk = 0.0030960 k( 96) = ( 0.7302519 -0.1545134 -0.5334986), wk = 0.0030960 k( 97) = ( 0.7241927 -0.1461724 -0.5168172), wk = 0.0030960 k( 98) = ( 0.7181334 -0.1378315 -0.5001358), wk = 0.0030960 k( 99) = ( 0.7120741 -0.1294905 -0.4834544), wk = 0.0030960 k( 100) = ( 0.7060149 -0.1211496 -0.4667731), wk = 0.0030960 k( 101) = ( 0.6999556 -0.1128086 -0.4500917), wk = 0.0030960 k( 102) = ( 0.6938964 -0.1044677 -0.4334103), wk = 0.0030960 k( 103) = ( 0.6878371 -0.0961267 -0.4167289), wk = 0.0030960 k( 104) = ( 0.6817778 -0.0877858 -0.4000476), wk = 0.0030960 k( 105) = ( 0.6757186 -0.0794448 -0.3833662), wk = 0.0030960 k( 106) = ( 0.6696593 -0.0711039 -0.3666848), wk = 0.0030960 k( 107) = ( 0.6636000 -0.0627629 -0.3500034), wk = 0.0030960 k( 108) = ( 0.6575408 -0.0544220 -0.3333221), wk = 0.0030960 k( 109) = ( 0.6514815 -0.0460810 -0.3166407), wk = 0.0030960 k( 110) = ( 0.6454223 -0.0377401 -0.2999593), wk = 0.0030960 k( 111) = ( 0.6393630 -0.0293991 -0.2832779), wk = 0.0030960 k( 112) = ( 0.6333038 -0.0210582 -0.2665966), wk = 0.0030960 k( 113) = ( 0.6272445 -0.0127172 -0.2499152), wk = 0.0030960 k( 114) = ( 0.6211852 -0.0043763 -0.2332338), wk = 0.0030960 k( 115) = ( 0.6151260 0.0039647 -0.2165524), wk = 0.0030960 k( 116) = ( 0.6090667 0.0123056 -0.1998711), wk = 0.0030960 k( 117) = ( 0.6030074 0.0206466 -0.1831897), wk = 0.0030960 k( 118) = ( 0.5969482 0.0289875 -0.1665083), wk = 0.0030960 k( 119) = ( 0.5908889 0.0373284 -0.1498269), wk = 0.0030960 k( 120) = ( 0.5848297 0.0456694 -0.1331456), wk = 0.0030960 k( 121) = ( 0.5787704 0.0540103 -0.1164642), wk = 0.0030960 k( 122) = ( 0.5727111 0.0623513 -0.0997828), wk = 0.0030960 k( 123) = ( 0.5666519 0.0706922 -0.0831014), wk = 0.0030960 k( 124) = ( 0.5605926 0.0790332 -0.0664201), wk = 0.0030960 k( 125) = ( 0.5545334 0.0873741 -0.0497387), wk = 0.0030960 k( 126) = ( 0.5484741 0.0957151 -0.0330573), wk = 0.0030960 k( 127) = ( 0.5424148 0.1040560 -0.0163759), wk = 0.0030960 k( 128) = ( 0.5363556 0.1123970 0.0003054), wk = 0.0030960 k( 129) = ( 0.5302963 0.1207379 0.0169868), wk = 0.0030960 k( 130) = ( 0.5242370 0.1290789 0.0336682), wk = 0.0030960 k( 131) = ( 0.5181778 0.1374198 0.0503496), wk = 0.0030960 k( 132) = ( 0.5121185 0.1457608 0.0670309), wk = 0.0030960 k( 133) = ( 0.5060593 0.1541017 0.0837123), wk = 0.0030960 k( 134) = ( 0.5000000 0.1624427 0.1003937), wk = 0.0030960 k( 135) = ( 0.5000000 0.1624427 0.1003937), wk = 0.0030960 k( 136) = ( 0.4814815 0.1564263 0.0966754), wk = 0.0030960 k( 137) = ( 0.4629630 0.1504099 0.0929571), wk = 0.0030960 k( 138) = ( 0.4444444 0.1443935 0.0892388), wk = 0.0030960 k( 139) = ( 0.4259259 0.1383771 0.0855206), wk = 0.0030960 k( 140) = ( 0.4074074 0.1323607 0.0818023), wk = 0.0030960 k( 141) = ( 0.3888889 0.1263443 0.0780840), wk = 0.0030960 k( 142) = ( 0.3703704 0.1203279 0.0743657), wk = 0.0030960 k( 143) = ( 0.3518519 0.1143115 0.0706474), wk = 0.0030960 k( 144) = ( 0.3333333 0.1082951 0.0669291), wk = 0.0030960 k( 145) = ( 0.3148148 0.1022787 0.0632108), wk = 0.0030960 k( 146) = ( 0.2962963 0.0962623 0.0594926), wk = 0.0030960 k( 147) = ( 0.2777778 0.0902459 0.0557743), wk = 0.0030960 k( 148) = ( 0.2592593 0.0842295 0.0520560), wk = 0.0030960 k( 149) = ( 0.2407407 0.0782131 0.0483377), wk = 0.0030960 k( 150) = ( 0.2222222 0.0721967 0.0446194), wk = 0.0030960 k( 151) = ( 0.2037037 0.0661803 0.0409011), wk = 0.0030960 k( 152) = ( 0.1851852 0.0601640 0.0371828), wk = 0.0030960 k( 153) = ( 0.1666667 0.0541476 0.0334646), wk = 0.0030960 k( 154) = ( 0.1481482 0.0481312 0.0297463), wk = 0.0030960 k( 155) = ( 0.1296296 0.0421148 0.0260280), wk = 0.0030960 k( 156) = ( 0.1111111 0.0360984 0.0223097), wk = 0.0030960 k( 157) = ( 0.0925926 0.0300820 0.0185914), wk = 0.0030960 k( 158) = ( 0.0740741 0.0240656 0.0148731), wk = 0.0030960 k( 159) = ( 0.0555556 0.0180492 0.0111549), wk = 0.0030960 k( 160) = ( 0.0370370 0.0120328 0.0074366), wk = 0.0030960 k( 161) = ( 0.0185185 0.0060164 0.0037183), wk = 0.0030960 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 164) = ( 0.0060612 -0.0083436 -0.0166867), wk = 0.0030960 k( 165) = ( 0.0121224 -0.0166873 -0.0333735), wk = 0.0030960 k( 166) = ( 0.0181836 -0.0250309 -0.0500602), wk = 0.0030960 k( 167) = ( 0.0242448 -0.0333745 -0.0667469), wk = 0.0030960 k( 168) = ( 0.0303060 -0.0417181 -0.0834337), wk = 0.0030960 k( 169) = ( 0.0363672 -0.0500618 -0.1001204), wk = 0.0030960 k( 170) = ( 0.0424284 -0.0584054 -0.1168071), wk = 0.0030960 k( 171) = ( 0.0484897 -0.0667490 -0.1334939), wk = 0.0030960 k( 172) = ( 0.0545509 -0.0750926 -0.1501806), wk = 0.0030960 k( 173) = ( 0.0606121 -0.0834363 -0.1668673), wk = 0.0030960 k( 174) = ( 0.0666733 -0.0917799 -0.1835541), wk = 0.0030960 k( 175) = ( 0.0727345 -0.1001235 -0.2002408), wk = 0.0030960 k( 176) = ( 0.0787957 -0.1084672 -0.2169275), wk = 0.0030960 k( 177) = ( 0.0848569 -0.1168108 -0.2336143), wk = 0.0030960 k( 178) = ( 0.0909181 -0.1251544 -0.2503010), wk = 0.0030960 k( 179) = ( 0.0969793 -0.1334980 -0.2669877), wk = 0.0030960 k( 180) = ( 0.1030405 -0.1418417 -0.2836745), wk = 0.0030960 k( 181) = ( 0.1091017 -0.1501853 -0.3003612), wk = 0.0030960 k( 182) = ( 0.1151630 -0.1585289 -0.3170480), wk = 0.0030960 k( 183) = ( 0.1212242 -0.1668725 -0.3337347), wk = 0.0030960 k( 184) = ( 0.1272854 -0.1752162 -0.3504214), wk = 0.0030960 k( 185) = ( 0.1333466 -0.1835598 -0.3671081), wk = 0.0030960 k( 186) = ( 0.1394078 -0.1919034 -0.3837949), wk = 0.0030960 k( 187) = ( 0.1454690 -0.2002470 -0.4004816), wk = 0.0030960 k( 188) = ( 0.1515302 -0.2085907 -0.4171683), wk = 0.0030960 k( 189) = ( 0.1575914 -0.2169343 -0.4338551), wk = 0.0030960 k( 190) = ( 0.1636526 -0.2252779 -0.4505418), wk = 0.0030960 k( 191) = ( 0.1697138 -0.2336216 -0.4672286), wk = 0.0030960 k( 192) = ( 0.1757750 -0.2419652 -0.4839153), wk = 0.0030960 k( 193) = ( 0.1818362 -0.2503088 -0.5006020), wk = 0.0030960 k( 194) = ( 0.1878974 -0.2586524 -0.5172888), wk = 0.0030960 k( 195) = ( 0.1939587 -0.2669961 -0.5339755), wk = 0.0030960 k( 196) = ( 0.2000198 -0.2753397 -0.5506622), wk = 0.0030960 k( 197) = ( 0.2060811 -0.2836833 -0.5673489), wk = 0.0030960 k( 198) = ( 0.2121423 -0.2920270 -0.5840357), wk = 0.0030960 k( 199) = ( 0.2182035 -0.3003706 -0.6007224), wk = 0.0030960 k( 200) = ( 0.2242647 -0.3087142 -0.6174091), wk = 0.0030960 k( 201) = ( 0.2303259 -0.3170578 -0.6340959), wk = 0.0030960 k( 202) = ( 0.2363871 -0.3254015 -0.6507826), wk = 0.0030960 k( 203) = ( 0.2424483 -0.3337451 -0.6674694), wk = 0.0030960 k( 204) = ( 0.2485095 -0.3420887 -0.6841561), wk = 0.0030960 k( 205) = ( 0.2545707 -0.3504323 -0.7008428), wk = 0.0030960 k( 206) = ( 0.2606319 -0.3587760 -0.7175296), wk = 0.0030960 k( 207) = ( 0.2666931 -0.3671196 -0.7342163), wk = 0.0030960 k( 208) = ( 0.2727543 -0.3754632 -0.7509030), wk = 0.0030960 k( 209) = ( 0.2788156 -0.3838068 -0.7675897), wk = 0.0030960 k( 210) = ( 0.2848768 -0.3921505 -0.7842765), wk = 0.0030960 k( 211) = ( 0.2909380 -0.4004941 -0.8009632), wk = 0.0030960 k( 212) = ( 0.2969992 -0.4088377 -0.8176500), wk = 0.0030960 k( 213) = ( 0.3030604 -0.4171814 -0.8343367), wk = 0.0030960 k( 214) = ( 0.3091216 -0.4255250 -0.8510234), wk = 0.0030960 k( 215) = ( 0.3151828 -0.4338686 -0.8677102), wk = 0.0030960 k( 216) = ( 0.3212440 -0.4422122 -0.8843969), wk = 0.0030960 k( 217) = ( 0.3273052 -0.4505559 -0.9010836), wk = 0.0030960 k( 218) = ( 0.3333664 -0.4588995 -0.9177703), wk = 0.0030960 k( 219) = ( 0.3394276 -0.4672431 -0.9344571), wk = 0.0030960 k( 220) = ( 0.3454888 -0.4755868 -0.9511438), wk = 0.0030960 k( 221) = ( 0.6545112 -0.3131441 -0.8507501), wk = 0.0030960 k( 222) = ( 0.6485684 -0.2948523 -0.8507501), wk = 0.0030960 k( 223) = ( 0.6426257 -0.2765605 -0.8507501), wk = 0.0030960 k( 224) = ( 0.6366829 -0.2582687 -0.8507501), wk = 0.0030960 k( 225) = ( 0.6307402 -0.2399769 -0.8507501), wk = 0.0030960 k( 226) = ( 0.6247975 -0.2216851 -0.8507501), wk = 0.0030960 k( 227) = ( 0.6188547 -0.2033933 -0.8507501), wk = 0.0030960 k( 228) = ( 0.6129120 -0.1851015 -0.8507501), wk = 0.0030960 k( 229) = ( 0.6069693 -0.1668097 -0.8507501), wk = 0.0030960 k( 230) = ( 0.6010265 -0.1485179 -0.8507501), wk = 0.0030960 k( 231) = ( 0.5950838 -0.1302261 -0.8507501), wk = 0.0030960 k( 232) = ( 0.5891411 -0.1119343 -0.8507501), wk = 0.0030960 k( 233) = ( 0.5831983 -0.0936425 -0.8507501), wk = 0.0030960 k( 234) = ( 0.5772556 -0.0753507 -0.8507501), wk = 0.0030960 k( 235) = ( 0.5713128 -0.0570589 -0.8507501), wk = 0.0030960 k( 236) = ( 0.5653701 -0.0387671 -0.8507501), wk = 0.0030960 k( 237) = ( 0.5594274 -0.0204753 -0.8507501), wk = 0.0030960 k( 238) = ( 0.5534846 -0.0021835 -0.8507501), wk = 0.0030960 k( 239) = ( 0.5475419 0.0161083 -0.8507501), wk = 0.0030960 k( 240) = ( 0.5415992 0.0344001 -0.8507501), wk = 0.0030960 k( 241) = ( 0.5356564 0.0526919 -0.8507501), wk = 0.0030960 k( 242) = ( 0.5297137 0.0709837 -0.8507501), wk = 0.0030960 k( 243) = ( 0.5237709 0.0892755 -0.8507501), wk = 0.0030960 k( 244) = ( 0.5178282 0.1075673 -0.8507501), wk = 0.0030960 k( 245) = ( 0.5118855 0.1258591 -0.8507501), wk = 0.0030960 k( 246) = ( 0.5059427 0.1441509 -0.8507501), wk = 0.0030960 k( 247) = ( 0.5000000 0.1624427 -0.8507501), wk = 0.0030960 k( 248) = ( 0.5000000 0.1624427 -0.8507501), wk = 0.0030960 k( 249) = ( 0.5154511 0.1674625 -0.8407108), wk = 0.0030960 k( 250) = ( 0.5309022 0.1724824 -0.8306714), wk = 0.0030960 k( 251) = ( 0.5463533 0.1775022 -0.8206320), wk = 0.0030960 k( 252) = ( 0.5618045 0.1825220 -0.8105927), wk = 0.0030960 k( 253) = ( 0.5772556 0.1875419 -0.8005533), wk = 0.0030960 k( 254) = ( 0.5927067 0.1925617 -0.7905139), wk = 0.0030960 k( 255) = ( 0.6081578 0.1975816 -0.7804746), wk = 0.0030960 k( 256) = ( 0.6236089 0.2026014 -0.7704352), wk = 0.0030960 k( 257) = ( 0.6390600 0.2076212 -0.7603958), wk = 0.0030960 k( 258) = ( 0.6545112 0.2126411 -0.7503564), wk = 0.0030960 k( 259) = ( 0.6545112 0.2126411 -0.7503564), wk = 0.0030960 k( 260) = ( 0.6509995 0.2115002 -0.7310212), wk = 0.0030960 k( 261) = ( 0.6474879 0.2103593 -0.7116860), wk = 0.0030960 k( 262) = ( 0.6439763 0.2092185 -0.6923508), wk = 0.0030960 k( 263) = ( 0.6404647 0.2080776 -0.6730155), wk = 0.0030960 k( 264) = ( 0.6369531 0.2069367 -0.6536803), wk = 0.0030960 k( 265) = ( 0.6334415 0.2057958 -0.6343451), wk = 0.0030960 k( 266) = ( 0.6299298 0.2046550 -0.6150098), wk = 0.0030960 k( 267) = ( 0.6264182 0.2035141 -0.5956746), wk = 0.0030960 k( 268) = ( 0.6229066 0.2023732 -0.5763394), wk = 0.0030960 k( 269) = ( 0.6193950 0.2012324 -0.5570041), wk = 0.0030960 k( 270) = ( 0.6158834 0.2000915 -0.5376689), wk = 0.0030960 k( 271) = ( 0.6123717 0.1989506 -0.5183337), wk = 0.0030960 k( 272) = ( 0.6088601 0.1978097 -0.4989984), wk = 0.0030960 k( 273) = ( 0.6053485 0.1966689 -0.4796632), wk = 0.0030960 k( 274) = ( 0.6018369 0.1955280 -0.4603280), wk = 0.0030960 k( 275) = ( 0.5983253 0.1943871 -0.4409928), wk = 0.0030960 k( 276) = ( 0.5948137 0.1932462 -0.4216575), wk = 0.0030960 k( 277) = ( 0.5913021 0.1921054 -0.4023223), wk = 0.0030960 k( 278) = ( 0.5877904 0.1909645 -0.3829871), wk = 0.0030960 k( 279) = ( 0.5842788 0.1898236 -0.3636518), wk = 0.0030960 k( 280) = ( 0.5807672 0.1886827 -0.3443166), wk = 0.0030960 k( 281) = ( 0.5772556 0.1875419 -0.3249814), wk = 0.0030960 k( 282) = ( 0.5737440 0.1864010 -0.3056461), wk = 0.0030960 k( 283) = ( 0.5702324 0.1852601 -0.2863109), wk = 0.0030960 k( 284) = ( 0.5667207 0.1841193 -0.2669757), wk = 0.0030960 k( 285) = ( 0.5632091 0.1829784 -0.2476404), wk = 0.0030960 k( 286) = ( 0.5596975 0.1818375 -0.2283052), wk = 0.0030960 k( 287) = ( 0.5561859 0.1806966 -0.2089700), wk = 0.0030960 k( 288) = ( 0.5526743 0.1795558 -0.1896348), wk = 0.0030960 k( 289) = ( 0.5491626 0.1784149 -0.1702995), wk = 0.0030960 k( 290) = ( 0.5456510 0.1772740 -0.1509643), wk = 0.0030960 k( 291) = ( 0.5421394 0.1761331 -0.1316291), wk = 0.0030960 k( 292) = ( 0.5386278 0.1749923 -0.1122938), wk = 0.0030960 k( 293) = ( 0.5351162 0.1738514 -0.0929586), wk = 0.0030960 k( 294) = ( 0.5316046 0.1727105 -0.0736234), wk = 0.0030960 k( 295) = ( 0.5280929 0.1715697 -0.0542882), wk = 0.0030960 k( 296) = ( 0.5245813 0.1704288 -0.0349529), wk = 0.0030960 k( 297) = ( 0.5210697 0.1692879 -0.0156177), wk = 0.0030960 k( 298) = ( 0.5175581 0.1681470 0.0037175), wk = 0.0030960 k( 299) = ( 0.5140465 0.1670062 0.0230528), wk = 0.0030960 k( 300) = ( 0.5105348 0.1658653 0.0423880), wk = 0.0030960 k( 301) = ( 0.5070232 0.1647244 0.0617232), wk = 0.0030960 k( 302) = ( 0.5035116 0.1635835 0.0810585), wk = 0.0030960 k( 303) = ( 0.5000000 0.1624427 0.1003937), wk = 0.0030960 k( 304) = ( 0.5000000 -0.6882809 -0.4253751), wk = 0.0030960 k( 305) = ( 0.5162643 -0.6797313 -0.4200912), wk = 0.0030960 k( 306) = ( 0.5325287 -0.6711817 -0.4148073), wk = 0.0030960 k( 307) = ( 0.5487930 -0.6626321 -0.4095234), wk = 0.0030960 k( 308) = ( 0.5650573 -0.6540825 -0.4042396), wk = 0.0030960 k( 309) = ( 0.5813217 -0.6455328 -0.3989557), wk = 0.0030960 k( 310) = ( 0.5975860 -0.6369832 -0.3936718), wk = 0.0030960 k( 311) = ( 0.6138503 -0.6284336 -0.3883879), wk = 0.0030960 k( 312) = ( 0.6301147 -0.6198840 -0.3831040), wk = 0.0030960 k( 313) = ( 0.6463790 -0.6113344 -0.3778202), wk = 0.0030960 k( 314) = ( 0.6626433 -0.6027848 -0.3725363), wk = 0.0030960 k( 315) = ( 0.6789077 -0.5942352 -0.3672524), wk = 0.0030960 k( 316) = ( 0.6951720 -0.5856855 -0.3619685), wk = 0.0030960 k( 317) = ( 0.7114363 -0.5771359 -0.3566847), wk = 0.0030960 k( 318) = ( 0.7277007 -0.5685863 -0.3514008), wk = 0.0030960 k( 319) = ( 0.7439650 -0.5600367 -0.3461169), wk = 0.0030960 k( 320) = ( 0.7602293 -0.5514871 -0.3408330), wk = 0.0030960 k( 321) = ( 0.7764937 -0.5429375 -0.3355491), wk = 0.0030960 k( 322) = ( 0.7927580 -0.5343879 -0.3302653), wk = 0.0030960 k( 323) = ( 0.8090223 -0.5258382 -0.3249814), wk = 0.0030960 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0104167 -0.0000000 -0.0000000), wk = 0.0030960 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0030960 k( 4) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0030960 k( 5) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0030960 k( 6) = ( 0.0520833 -0.0000000 -0.0000000), wk = 0.0030960 k( 7) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0030960 k( 8) = ( 0.0729167 -0.0000000 0.0000000), wk = 0.0030960 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0030960 k( 10) = ( 0.0937500 -0.0000000 -0.0000000), wk = 0.0030960 k( 11) = ( 0.1041667 -0.0000000 -0.0000000), wk = 0.0030960 k( 12) = ( 0.1145833 0.0000000 -0.0000000), wk = 0.0030960 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0030960 k( 14) = ( 0.1354167 0.0000000 -0.0000000), wk = 0.0030960 k( 15) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0030960 k( 16) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0030960 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0030960 k( 18) = ( 0.1770833 -0.0000000 -0.0000000), wk = 0.0030960 k( 19) = ( 0.1875000 -0.0000000 -0.0000000), wk = 0.0030960 k( 20) = ( 0.1979167 -0.0000000 -0.0000000), wk = 0.0030960 k( 21) = ( 0.2083333 -0.0000000 -0.0000000), wk = 0.0030960 k( 22) = ( 0.2187500 -0.0000000 -0.0000000), wk = 0.0030960 k( 23) = ( 0.2291667 -0.0000000 -0.0000000), wk = 0.0030960 k( 24) = ( 0.2395833 -0.0000000 -0.0000000), wk = 0.0030960 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0030960 k( 26) = ( 0.2604167 -0.0000000 -0.0000000), wk = 0.0030960 k( 27) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0030960 k( 28) = ( 0.2812500 -0.0000000 -0.0000000), wk = 0.0030960 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0030960 k( 30) = ( 0.3020833 -0.0000000 -0.0000000), wk = 0.0030960 k( 31) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0030960 k( 32) = ( 0.3229167 -0.0000000 -0.0000000), wk = 0.0030960 k( 33) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0030960 k( 34) = ( 0.3437500 0.0000000 -0.0000000), wk = 0.0030960 k( 35) = ( 0.3541667 0.0000000 -0.0000000), wk = 0.0030960 k( 36) = ( 0.3645833 -0.0000000 -0.0000000), wk = 0.0030960 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0030960 k( 38) = ( 0.3854167 -0.0000000 -0.0000000), wk = 0.0030960 k( 39) = ( 0.3958333 -0.0000000 -0.0000000), wk = 0.0030960 k( 40) = ( 0.4062500 -0.0000000 0.0000000), wk = 0.0030960 k( 41) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0030960 k( 42) = ( 0.4270833 -0.0000000 -0.0000000), wk = 0.0030960 k( 43) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0030960 k( 44) = ( 0.4479167 -0.0000000 -0.0000000), wk = 0.0030960 k( 45) = ( 0.4583333 -0.0000000 -0.0000000), wk = 0.0030960 k( 46) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0030960 k( 47) = ( 0.4791667 0.0000000 0.0000000), wk = 0.0030960 k( 48) = ( 0.4895833 -0.0000000 -0.0000000), wk = 0.0030960 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 51) = ( 0.5000000 0.0059680 -0.0059681), wk = 0.0030960 k( 52) = ( 0.5000000 0.0119361 -0.0119361), wk = 0.0030960 k( 53) = ( 0.5000000 0.0179042 -0.0179042), wk = 0.0030960 k( 54) = ( 0.5000000 0.0238722 -0.0238722), wk = 0.0030960 k( 55) = ( 0.5000000 0.0298403 -0.0298403), wk = 0.0030960 k( 56) = ( 0.5000000 0.0358083 -0.0358083), wk = 0.0030960 k( 57) = ( 0.5000000 0.0417764 -0.0417764), wk = 0.0030960 k( 58) = ( 0.5000000 0.0477444 -0.0477444), wk = 0.0030960 k( 59) = ( 0.5000000 0.0537125 -0.0537125), wk = 0.0030960 k( 60) = ( 0.5000000 0.0596805 -0.0596805), wk = 0.0030960 k( 61) = ( 0.5000000 0.0656486 -0.0656486), wk = 0.0030960 k( 62) = ( 0.5000000 0.0716166 -0.0716166), wk = 0.0030960 k( 63) = ( 0.5000000 0.0775847 -0.0775847), wk = 0.0030960 k( 64) = ( 0.5000000 0.0835527 -0.0835527), wk = 0.0030960 k( 65) = ( 0.5000000 0.0895208 -0.0895208), wk = 0.0030960 k( 66) = ( 0.5000000 0.0954888 -0.0954888), wk = 0.0030960 k( 67) = ( 0.5000000 0.1014569 -0.1014569), wk = 0.0030960 k( 68) = ( 0.5000000 0.1074249 -0.1074249), wk = 0.0030960 k( 69) = ( 0.5000000 0.1133930 -0.1133930), wk = 0.0030960 k( 70) = ( 0.5000000 0.1193610 -0.1193611), wk = 0.0030960 k( 71) = ( 0.5000000 0.1253291 -0.1253291), wk = 0.0030960 k( 72) = ( 0.5000000 0.1312972 -0.1312972), wk = 0.0030960 k( 73) = ( 0.5000000 0.1372652 -0.1372652), wk = 0.0030960 k( 74) = ( 0.5000000 0.1432333 -0.1432333), wk = 0.0030960 k( 75) = ( 0.5000000 0.1492013 -0.1492013), wk = 0.0030960 k( 76) = ( 0.5000000 0.1551694 -0.1551694), wk = 0.0030960 k( 77) = ( 0.5000000 0.1611374 -0.1611374), wk = 0.0030960 k( 78) = ( 0.5000000 0.1671055 -0.1671055), wk = 0.0030960 k( 79) = ( 0.5000000 0.1730735 -0.1730735), wk = 0.0030960 k( 80) = ( 0.5000000 0.1790416 -0.1790416), wk = 0.0030960 k( 81) = ( 0.5000000 0.1850096 -0.1850096), wk = 0.0030960 k( 82) = ( 0.5000000 0.1909777 -0.1909777), wk = 0.0030960 k( 83) = ( 0.8090223 0.5000000 0.1909777), wk = 0.0030960 k( 84) = ( 0.8029631 0.5000000 0.1970369), wk = 0.0030960 k( 85) = ( 0.7969038 0.5000000 0.2030962), wk = 0.0030960 k( 86) = ( 0.7908445 0.5000000 0.2091555), wk = 0.0030960 k( 87) = ( 0.7847853 0.5000000 0.2152147), wk = 0.0030960 k( 88) = ( 0.7787260 0.5000000 0.2212740), wk = 0.0030960 k( 89) = ( 0.7726668 0.5000000 0.2273332), wk = 0.0030960 k( 90) = ( 0.7666075 0.5000000 0.2333925), wk = 0.0030960 k( 91) = ( 0.7605482 0.5000000 0.2394518), wk = 0.0030960 k( 92) = ( 0.7544890 0.5000000 0.2455110), wk = 0.0030960 k( 93) = ( 0.7484297 0.5000000 0.2515703), wk = 0.0030960 k( 94) = ( 0.7423705 0.5000000 0.2576296), wk = 0.0030960 k( 95) = ( 0.7363112 0.5000000 0.2636888), wk = 0.0030960 k( 96) = ( 0.7302519 0.5000000 0.2697481), wk = 0.0030960 k( 97) = ( 0.7241927 0.5000000 0.2758073), wk = 0.0030960 k( 98) = ( 0.7181334 0.5000000 0.2818666), wk = 0.0030960 k( 99) = ( 0.7120741 0.5000000 0.2879259), wk = 0.0030960 k( 100) = ( 0.7060149 0.5000000 0.2939851), wk = 0.0030960 k( 101) = ( 0.6999556 0.5000000 0.3000444), wk = 0.0030960 k( 102) = ( 0.6938964 0.5000000 0.3061036), wk = 0.0030960 k( 103) = ( 0.6878371 0.5000000 0.3121629), wk = 0.0030960 k( 104) = ( 0.6817778 0.5000000 0.3182222), wk = 0.0030960 k( 105) = ( 0.6757186 0.5000000 0.3242814), wk = 0.0030960 k( 106) = ( 0.6696593 0.5000000 0.3303407), wk = 0.0030960 k( 107) = ( 0.6636000 0.5000000 0.3363999), wk = 0.0030960 k( 108) = ( 0.6575408 0.5000000 0.3424592), wk = 0.0030960 k( 109) = ( 0.6514815 0.5000000 0.3485185), wk = 0.0030960 k( 110) = ( 0.6454223 0.5000000 0.3545777), wk = 0.0030960 k( 111) = ( 0.6393630 0.5000000 0.3606370), wk = 0.0030960 k( 112) = ( 0.6333038 0.5000000 0.3666963), wk = 0.0030960 k( 113) = ( 0.6272445 0.5000000 0.3727555), wk = 0.0030960 k( 114) = ( 0.6211852 0.5000000 0.3788148), wk = 0.0030960 k( 115) = ( 0.6151260 0.5000000 0.3848740), wk = 0.0030960 k( 116) = ( 0.6090667 0.5000000 0.3909333), wk = 0.0030960 k( 117) = ( 0.6030074 0.5000000 0.3969926), wk = 0.0030960 k( 118) = ( 0.5969482 0.5000000 0.4030518), wk = 0.0030960 k( 119) = ( 0.5908889 0.5000000 0.4091111), wk = 0.0030960 k( 120) = ( 0.5848297 0.5000000 0.4151703), wk = 0.0030960 k( 121) = ( 0.5787704 0.5000000 0.4212296), wk = 0.0030960 k( 122) = ( 0.5727111 0.5000000 0.4272889), wk = 0.0030960 k( 123) = ( 0.5666519 0.5000000 0.4333481), wk = 0.0030960 k( 124) = ( 0.5605926 0.5000000 0.4394074), wk = 0.0030960 k( 125) = ( 0.5545334 0.5000000 0.4454667), wk = 0.0030960 k( 126) = ( 0.5484741 0.5000000 0.4515259), wk = 0.0030960 k( 127) = ( 0.5424148 0.5000000 0.4575852), wk = 0.0030960 k( 128) = ( 0.5363556 0.5000000 0.4636444), wk = 0.0030960 k( 129) = ( 0.5302963 0.5000000 0.4697037), wk = 0.0030960 k( 130) = ( 0.5242370 0.5000000 0.4757630), wk = 0.0030960 k( 131) = ( 0.5181778 0.5000000 0.4818222), wk = 0.0030960 k( 132) = ( 0.5121185 0.5000000 0.4878815), wk = 0.0030960 k( 133) = ( 0.5060593 0.5000000 0.4939407), wk = 0.0030960 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 135) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 136) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0030960 k( 137) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0030960 k( 138) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0030960 k( 139) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0030960 k( 140) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0030960 k( 141) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0030960 k( 142) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0030960 k( 143) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0030960 k( 144) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030960 k( 145) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0030960 k( 146) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0030960 k( 147) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0030960 k( 148) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0030960 k( 149) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0030960 k( 150) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0030960 k( 151) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0030960 k( 152) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0030960 k( 153) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030960 k( 154) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0030960 k( 155) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0030960 k( 156) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0030960 k( 157) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0030960 k( 158) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0030960 k( 159) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0030960 k( 160) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0030960 k( 161) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0030960 k( 162) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 164) = ( 0.0060612 -0.0000000 -0.0060612), wk = 0.0030960 k( 165) = ( 0.0121224 -0.0000000 -0.0121224), wk = 0.0030960 k( 166) = ( 0.0181836 -0.0000000 -0.0181836), wk = 0.0030960 k( 167) = ( 0.0242448 -0.0000000 -0.0242448), wk = 0.0030960 k( 168) = ( 0.0303060 -0.0000000 -0.0303060), wk = 0.0030960 k( 169) = ( 0.0363672 -0.0000000 -0.0363673), wk = 0.0030960 k( 170) = ( 0.0424284 -0.0000000 -0.0424284), wk = 0.0030960 k( 171) = ( 0.0484897 -0.0000000 -0.0484897), wk = 0.0030960 k( 172) = ( 0.0545509 -0.0000000 -0.0545509), wk = 0.0030960 k( 173) = ( 0.0606121 -0.0000000 -0.0606121), wk = 0.0030960 k( 174) = ( 0.0666733 0.0000000 -0.0666733), wk = 0.0030960 k( 175) = ( 0.0727345 0.0000000 -0.0727345), wk = 0.0030960 k( 176) = ( 0.0787957 -0.0000000 -0.0787957), wk = 0.0030960 k( 177) = ( 0.0848569 0.0000000 -0.0848569), wk = 0.0030960 k( 178) = ( 0.0909181 -0.0000000 -0.0909181), wk = 0.0030960 k( 179) = ( 0.0969793 -0.0000000 -0.0969793), wk = 0.0030960 k( 180) = ( 0.1030405 -0.0000000 -0.1030405), wk = 0.0030960 k( 181) = ( 0.1091017 -0.0000000 -0.1091017), wk = 0.0030960 k( 182) = ( 0.1151630 -0.0000000 -0.1151630), wk = 0.0030960 k( 183) = ( 0.1212242 0.0000000 -0.1212242), wk = 0.0030960 k( 184) = ( 0.1272854 -0.0000000 -0.1272854), wk = 0.0030960 k( 185) = ( 0.1333466 0.0000000 -0.1333466), wk = 0.0030960 k( 186) = ( 0.1394078 -0.0000000 -0.1394078), wk = 0.0030960 k( 187) = ( 0.1454690 0.0000000 -0.1454690), wk = 0.0030960 k( 188) = ( 0.1515302 -0.0000000 -0.1515302), wk = 0.0030960 k( 189) = ( 0.1575914 -0.0000000 -0.1575914), wk = 0.0030960 k( 190) = ( 0.1636526 -0.0000000 -0.1636526), wk = 0.0030960 k( 191) = ( 0.1697138 0.0000000 -0.1697138), wk = 0.0030960 k( 192) = ( 0.1757750 -0.0000000 -0.1757750), wk = 0.0030960 k( 193) = ( 0.1818362 -0.0000000 -0.1818362), wk = 0.0030960 k( 194) = ( 0.1878974 -0.0000000 -0.1878974), wk = 0.0030960 k( 195) = ( 0.1939587 -0.0000000 -0.1939587), wk = 0.0030960 k( 196) = ( 0.2000198 -0.0000000 -0.2000198), wk = 0.0030960 k( 197) = ( 0.2060811 -0.0000000 -0.2060811), wk = 0.0030960 k( 198) = ( 0.2121423 -0.0000000 -0.2121423), wk = 0.0030960 k( 199) = ( 0.2182035 -0.0000000 -0.2182035), wk = 0.0030960 k( 200) = ( 0.2242647 -0.0000000 -0.2242647), wk = 0.0030960 k( 201) = ( 0.2303259 -0.0000000 -0.2303259), wk = 0.0030960 k( 202) = ( 0.2363871 -0.0000000 -0.2363871), wk = 0.0030960 k( 203) = ( 0.2424483 -0.0000000 -0.2424483), wk = 0.0030960 k( 204) = ( 0.2485095 -0.0000000 -0.2485095), wk = 0.0030960 k( 205) = ( 0.2545707 -0.0000000 -0.2545707), wk = 0.0030960 k( 206) = ( 0.2606319 -0.0000000 -0.2606319), wk = 0.0030960 k( 207) = ( 0.2666931 0.0000000 -0.2666931), wk = 0.0030960 k( 208) = ( 0.2727543 -0.0000000 -0.2727543), wk = 0.0030960 k( 209) = ( 0.2788156 -0.0000000 -0.2788156), wk = 0.0030960 k( 210) = ( 0.2848768 -0.0000000 -0.2848768), wk = 0.0030960 k( 211) = ( 0.2909380 -0.0000000 -0.2909380), wk = 0.0030960 k( 212) = ( 0.2969992 -0.0000000 -0.2969992), wk = 0.0030960 k( 213) = ( 0.3030604 -0.0000000 -0.3030604), wk = 0.0030960 k( 214) = ( 0.3091216 -0.0000000 -0.3091216), wk = 0.0030960 k( 215) = ( 0.3151828 -0.0000000 -0.3151828), wk = 0.0030960 k( 216) = ( 0.3212440 -0.0000000 -0.3212440), wk = 0.0030960 k( 217) = ( 0.3273052 -0.0000000 -0.3273052), wk = 0.0030960 k( 218) = ( 0.3333664 -0.0000000 -0.3333664), wk = 0.0030960 k( 219) = ( 0.3394276 -0.0000000 -0.3394276), wk = 0.0030960 k( 220) = ( 0.3454888 -0.0000000 -0.3454888), wk = 0.0030960 k( 221) = ( 0.6545112 0.3454888 -0.0000000), wk = 0.0030960 k( 222) = ( 0.6485684 0.3514316 -0.0000000), wk = 0.0030960 k( 223) = ( 0.6426257 0.3573743 -0.0000000), wk = 0.0030960 k( 224) = ( 0.6366829 0.3633171 0.0000000), wk = 0.0030960 k( 225) = ( 0.6307402 0.3692598 -0.0000000), wk = 0.0030960 k( 226) = ( 0.6247975 0.3752025 -0.0000000), wk = 0.0030960 k( 227) = ( 0.6188547 0.3811453 0.0000000), wk = 0.0030960 k( 228) = ( 0.6129120 0.3870880 -0.0000000), wk = 0.0030960 k( 229) = ( 0.6069693 0.3930307 -0.0000000), wk = 0.0030960 k( 230) = ( 0.6010265 0.3989735 0.0000000), wk = 0.0030960 k( 231) = ( 0.5950838 0.4049162 -0.0000000), wk = 0.0030960 k( 232) = ( 0.5891411 0.4108589 -0.0000000), wk = 0.0030960 k( 233) = ( 0.5831983 0.4168017 -0.0000000), wk = 0.0030960 k( 234) = ( 0.5772556 0.4227444 -0.0000000), wk = 0.0030960 k( 235) = ( 0.5713128 0.4286872 -0.0000000), wk = 0.0030960 k( 236) = ( 0.5653701 0.4346299 0.0000000), wk = 0.0030960 k( 237) = ( 0.5594274 0.4405726 0.0000000), wk = 0.0030960 k( 238) = ( 0.5534846 0.4465154 0.0000000), wk = 0.0030960 k( 239) = ( 0.5475419 0.4524581 -0.0000000), wk = 0.0030960 k( 240) = ( 0.5415992 0.4584008 -0.0000000), wk = 0.0030960 k( 241) = ( 0.5356564 0.4643436 -0.0000000), wk = 0.0030960 k( 242) = ( 0.5297137 0.4702863 0.0000000), wk = 0.0030960 k( 243) = ( 0.5237709 0.4762291 0.0000000), wk = 0.0030960 k( 244) = ( 0.5178282 0.4821718 0.0000000), wk = 0.0030960 k( 245) = ( 0.5118855 0.4881145 0.0000000), wk = 0.0030960 k( 246) = ( 0.5059427 0.4940573 -0.0000000), wk = 0.0030960 k( 247) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030960 k( 248) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030960 k( 249) = ( 0.5154511 0.5154511 0.0190978), wk = 0.0030960 k( 250) = ( 0.5309022 0.5309022 0.0381955), wk = 0.0030960 k( 251) = ( 0.5463533 0.5463533 0.0572933), wk = 0.0030960 k( 252) = ( 0.5618045 0.5618045 0.0763911), wk = 0.0030960 k( 253) = ( 0.5772556 0.5772556 0.0954888), wk = 0.0030960 k( 254) = ( 0.5927067 0.5927067 0.1145866), wk = 0.0030960 k( 255) = ( 0.6081578 0.6081578 0.1336844), wk = 0.0030960 k( 256) = ( 0.6236089 0.6236089 0.1527821), wk = 0.0030960 k( 257) = ( 0.6390600 0.6390600 0.1718799), wk = 0.0030960 k( 258) = ( 0.6545112 0.6545112 0.1909777), wk = 0.0030960 k( 259) = ( 0.6545112 0.6545112 0.1909777), wk = 0.0030960 k( 260) = ( 0.6509995 0.6509995 0.1980009), wk = 0.0030960 k( 261) = ( 0.6474879 0.6474879 0.2050241), wk = 0.0030960 k( 262) = ( 0.6439763 0.6439763 0.2120474), wk = 0.0030960 k( 263) = ( 0.6404647 0.6404647 0.2190706), wk = 0.0030960 k( 264) = ( 0.6369531 0.6369531 0.2260938), wk = 0.0030960 k( 265) = ( 0.6334415 0.6334415 0.2331171), wk = 0.0030960 k( 266) = ( 0.6299298 0.6299298 0.2401403), wk = 0.0030960 k( 267) = ( 0.6264182 0.6264182 0.2471636), wk = 0.0030960 k( 268) = ( 0.6229066 0.6229066 0.2541868), wk = 0.0030960 k( 269) = ( 0.6193950 0.6193950 0.2612100), wk = 0.0030960 k( 270) = ( 0.6158834 0.6158834 0.2682333), wk = 0.0030960 k( 271) = ( 0.6123717 0.6123718 0.2752565), wk = 0.0030960 k( 272) = ( 0.6088601 0.6088601 0.2822797), wk = 0.0030960 k( 273) = ( 0.6053485 0.6053485 0.2893030), wk = 0.0030960 k( 274) = ( 0.6018369 0.6018369 0.2963262), wk = 0.0030960 k( 275) = ( 0.5983253 0.5983253 0.3033494), wk = 0.0030960 k( 276) = ( 0.5948137 0.5948137 0.3103727), wk = 0.0030960 k( 277) = ( 0.5913021 0.5913021 0.3173959), wk = 0.0030960 k( 278) = ( 0.5877904 0.5877904 0.3244191), wk = 0.0030960 k( 279) = ( 0.5842788 0.5842788 0.3314424), wk = 0.0030960 k( 280) = ( 0.5807672 0.5807672 0.3384656), wk = 0.0030960 k( 281) = ( 0.5772556 0.5772556 0.3454888), wk = 0.0030960 k( 282) = ( 0.5737440 0.5737440 0.3525121), wk = 0.0030960 k( 283) = ( 0.5702324 0.5702324 0.3595353), wk = 0.0030960 k( 284) = ( 0.5667207 0.5667207 0.3665585), wk = 0.0030960 k( 285) = ( 0.5632091 0.5632091 0.3735818), wk = 0.0030960 k( 286) = ( 0.5596975 0.5596975 0.3806050), wk = 0.0030960 k( 287) = ( 0.5561859 0.5561859 0.3876283), wk = 0.0030960 k( 288) = ( 0.5526743 0.5526743 0.3946515), wk = 0.0030960 k( 289) = ( 0.5491626 0.5491626 0.4016747), wk = 0.0030960 k( 290) = ( 0.5456510 0.5456510 0.4086979), wk = 0.0030960 k( 291) = ( 0.5421394 0.5421394 0.4157212), wk = 0.0030960 k( 292) = ( 0.5386278 0.5386278 0.4227444), wk = 0.0030960 k( 293) = ( 0.5351162 0.5351162 0.4297677), wk = 0.0030960 k( 294) = ( 0.5316046 0.5316046 0.4367909), wk = 0.0030960 k( 295) = ( 0.5280929 0.5280929 0.4438141), wk = 0.0030960 k( 296) = ( 0.5245813 0.5245813 0.4508374), wk = 0.0030960 k( 297) = ( 0.5210697 0.5210697 0.4578606), wk = 0.0030960 k( 298) = ( 0.5175581 0.5175581 0.4648838), wk = 0.0030960 k( 299) = ( 0.5140465 0.5140465 0.4719071), wk = 0.0030960 k( 300) = ( 0.5105348 0.5105348 0.4789303), wk = 0.0030960 k( 301) = ( 0.5070232 0.5070232 0.4859535), wk = 0.0030960 k( 302) = ( 0.5035116 0.5035116 0.4929768), wk = 0.0030960 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 304) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030960 k( 305) = ( 0.5162643 0.0181836 0.0181836), wk = 0.0030960 k( 306) = ( 0.5325287 0.0363672 0.0363672), wk = 0.0030960 k( 307) = ( 0.5487930 0.0545509 0.0545509), wk = 0.0030960 k( 308) = ( 0.5650573 0.0727345 0.0727345), wk = 0.0030960 k( 309) = ( 0.5813217 0.0909181 0.0909181), wk = 0.0030960 k( 310) = ( 0.5975860 0.1091017 0.1091017), wk = 0.0030960 k( 311) = ( 0.6138503 0.1272854 0.1272854), wk = 0.0030960 k( 312) = ( 0.6301147 0.1454690 0.1454690), wk = 0.0030960 k( 313) = ( 0.6463790 0.1636526 0.1636526), wk = 0.0030960 k( 314) = ( 0.6626433 0.1818362 0.1818362), wk = 0.0030960 k( 315) = ( 0.6789077 0.2000198 0.2000199), wk = 0.0030960 k( 316) = ( 0.6951720 0.2182035 0.2182035), wk = 0.0030960 k( 317) = ( 0.7114363 0.2363871 0.2363871), wk = 0.0030960 k( 318) = ( 0.7277007 0.2545707 0.2545707), wk = 0.0030960 k( 319) = ( 0.7439650 0.2727543 0.2727543), wk = 0.0030960 k( 320) = ( 0.7602293 0.2909380 0.2909380), wk = 0.0030960 k( 321) = ( 0.7764937 0.3091216 0.3091216), wk = 0.0030960 k( 322) = ( 0.7927580 0.3273052 0.3273052), wk = 0.0030960 k( 323) = ( 0.8090223 0.3454888 0.3454888), wk = 0.0030960 Dense grid: 137501 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 21269 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 158, 34) NL pseudopotentials 0.12 Mb ( 79, 102) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.03 Mb ( 3820) G-vector shells 0.02 Mb ( 3164) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 158, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) The potential is recalculated from file : ./CdCl2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.4 secs Computing kpt #: 3 total cpu time spent up to now is 4.7 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 5.7 secs Computing kpt #: 7 total cpu time spent up to now is 6.0 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.6 secs Computing kpt #: 10 total cpu time spent up to now is 6.9 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 7.9 secs Computing kpt #: 14 total cpu time spent up to now is 8.2 secs Computing kpt #: 15 total cpu time spent up to now is 8.5 secs Computing kpt #: 16 total cpu time spent up to now is 8.8 secs Computing kpt #: 17 total cpu time spent up to now is 9.2 secs Computing kpt #: 18 total cpu time spent up to now is 9.5 secs Computing kpt #: 19 total cpu time spent up to now is 9.8 secs Computing kpt #: 20 total cpu time spent up to now is 10.1 secs Computing kpt #: 21 total cpu time spent up to now is 10.5 secs Computing kpt #: 22 total cpu time spent up to now is 10.8 secs Computing kpt #: 23 total cpu time spent up to now is 11.1 secs Computing kpt #: 24 total cpu time spent up to now is 11.5 secs Computing kpt #: 25 total cpu time spent up to now is 11.8 secs Computing kpt #: 26 total cpu time spent up to now is 12.1 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.8 secs Computing kpt #: 29 total cpu time spent up to now is 13.2 secs Computing kpt #: 30 total cpu time spent up to now is 13.5 secs Computing kpt #: 31 total cpu time spent up to now is 13.9 secs Computing kpt #: 32 total cpu time spent up to now is 14.2 secs Computing kpt #: 33 total cpu time spent up to now is 14.6 secs Computing kpt #: 34 total cpu time spent up to now is 14.9 secs Computing kpt #: 35 total cpu time spent up to now is 15.3 secs Computing kpt #: 36 total cpu time spent up to now is 15.7 secs Computing kpt #: 37 total cpu time spent up to now is 16.1 secs Computing kpt #: 38 total cpu time spent up to now is 16.5 secs Computing kpt #: 39 total cpu time spent up to now is 17.0 secs Computing kpt #: 40 total cpu time spent up to now is 17.4 secs Computing kpt #: 41 total cpu time spent up to now is 17.7 secs Computing kpt #: 42 total cpu time spent up to now is 18.1 secs Computing kpt #: 43 total cpu time spent up to now is 18.5 secs Computing kpt #: 44 total cpu time spent up to now is 19.0 secs Computing kpt #: 45 total cpu time spent up to now is 19.3 secs Computing kpt #: 46 total cpu time spent up to now is 19.8 secs Computing kpt #: 47 total cpu time spent up to now is 20.2 secs Computing kpt #: 48 total cpu time spent up to now is 20.6 secs Computing kpt #: 49 total cpu time spent up to now is 21.0 secs Computing kpt #: 50 total cpu time spent up to now is 21.4 secs Computing kpt #: 51 total cpu time spent up to now is 21.8 secs Computing kpt #: 52 total cpu time spent up to now is 22.3 secs Computing kpt #: 53 total cpu time spent up to now is 22.7 secs Computing kpt #: 54 total cpu time spent up to now is 23.1 secs Computing kpt #: 55 total cpu time spent up to now is 23.5 secs Computing kpt #: 56 total cpu time spent up to now is 23.9 secs Computing kpt #: 57 total cpu time spent up to now is 24.3 secs Computing kpt #: 58 total cpu time spent up to now is 24.6 secs Computing kpt #: 59 total cpu time spent up to now is 25.0 secs Computing kpt #: 60 total cpu time spent up to now is 25.3 secs Computing kpt #: 61 total cpu time spent up to now is 25.7 secs Computing kpt #: 62 total cpu time spent up to now is 26.0 secs Computing kpt #: 63 total cpu time spent up to now is 26.4 secs Computing kpt #: 64 total cpu time spent up to now is 26.7 secs Computing kpt #: 65 total cpu time spent up to now is 27.0 secs Computing kpt #: 66 total cpu time spent up to now is 27.4 secs Computing kpt #: 67 total cpu time spent up to now is 27.7 secs Computing kpt #: 68 total cpu time spent up to now is 28.1 secs Computing kpt #: 69 total cpu time spent up to now is 28.4 secs Computing kpt #: 70 total cpu time spent up to now is 28.8 secs Computing kpt #: 71 total cpu time spent up to now is 29.1 secs Computing kpt #: 72 total cpu time spent up to now is 29.5 secs Computing kpt #: 73 total cpu time spent up to now is 29.8 secs Computing kpt #: 74 total cpu time spent up to now is 30.2 secs Computing kpt #: 75 total cpu time spent up to now is 30.6 secs Computing kpt #: 76 total cpu time spent up to now is 30.9 secs Computing kpt #: 77 total cpu time spent up to now is 31.3 secs Computing kpt #: 78 total cpu time spent up to now is 31.7 secs Computing kpt #: 79 total cpu time spent up to now is 32.0 secs Computing kpt #: 80 total cpu time spent up to now is 32.4 secs Computing kpt #: 81 total cpu time spent up to now is 32.8 secs Computing kpt #: 82 total cpu time spent up to now is 33.1 secs Computing kpt #: 83 total cpu time spent up to now is 33.5 secs Computing kpt #: 84 total cpu time spent up to now is 33.9 secs Computing kpt #: 85 total cpu time spent up to now is 34.2 secs Computing kpt #: 86 total cpu time spent up to now is 34.6 secs Computing kpt #: 87 total cpu time spent up to now is 35.0 secs Computing kpt #: 88 total cpu time spent up to now is 35.3 secs Computing kpt #: 89 total cpu time spent up to now is 35.7 secs Computing kpt #: 90 total cpu time spent up to now is 36.0 secs Computing kpt #: 91 total cpu time spent up to now is 36.4 secs Computing kpt #: 92 total cpu time spent up to now is 36.8 secs Computing kpt #: 93 total cpu time spent up to now is 37.2 secs Computing kpt #: 94 total cpu time spent up to now is 37.5 secs Computing kpt #: 95 total cpu time spent up to now is 37.9 secs Computing kpt #: 96 total cpu time spent up to now is 38.3 secs Computing kpt #: 97 total cpu time spent up to now is 38.6 secs Computing kpt #: 98 total cpu time spent up to now is 39.0 secs Computing kpt #: 99 total cpu time spent up to now is 39.4 secs Computing kpt #: 100 total cpu time spent up to now is 39.7 secs Computing kpt #: 101 total cpu time spent up to now is 40.1 secs Computing kpt #: 102 total cpu time spent up to now is 40.5 secs Computing kpt #: 103 total cpu time spent up to now is 40.8 secs Computing kpt #: 104 total cpu time spent up to now is 41.2 secs Computing kpt #: 105 total cpu time spent up to now is 41.5 secs Computing kpt #: 106 total cpu time spent up to now is 41.9 secs Computing kpt #: 107 total cpu time spent up to now is 42.2 secs Computing kpt #: 108 total cpu time spent up to now is 42.5 secs Computing kpt #: 109 total cpu time spent up to now is 42.9 secs Computing kpt #: 110 total cpu time spent up to now is 43.2 secs Computing kpt #: 111 total cpu time spent up to now is 43.6 secs Computing kpt #: 112 total cpu time spent up to now is 43.9 secs Computing kpt #: 113 total cpu time spent up to now is 44.3 secs Computing kpt #: 114 total cpu time spent up to now is 44.6 secs Computing kpt #: 115 total cpu time spent up to now is 45.0 secs Computing kpt #: 116 total cpu time spent up to now is 45.3 secs Computing kpt #: 117 total cpu time spent up to now is 45.7 secs Computing kpt #: 118 total cpu time spent up to now is 46.0 secs Computing kpt #: 119 total cpu time spent up to now is 46.4 secs Computing kpt #: 120 total cpu time spent up to now is 46.7 secs Computing kpt #: 121 total cpu time spent up to now is 47.1 secs Computing kpt #: 122 total cpu time spent up to now is 47.4 secs Computing kpt #: 123 total cpu time spent up to now is 47.7 secs Computing kpt #: 124 total cpu time spent up to now is 48.1 secs Computing kpt #: 125 total cpu time spent up to now is 48.4 secs Computing kpt #: 126 total cpu time spent up to now is 48.7 secs Computing kpt #: 127 total cpu time spent up to now is 49.0 secs Computing kpt #: 128 total cpu time spent up to now is 49.4 secs Computing kpt #: 129 total cpu time spent up to now is 49.7 secs Computing kpt #: 130 total cpu time spent up to now is 50.0 secs Computing kpt #: 131 total cpu time spent up to now is 50.3 secs Computing kpt #: 132 total cpu time spent up to now is 50.7 secs Computing kpt #: 133 total cpu time spent up to now is 51.0 secs Computing kpt #: 134 total cpu time spent up to now is 51.3 secs Computing kpt #: 135 total cpu time spent up to now is 51.6 secs Computing kpt #: 136 total cpu time spent up to now is 52.0 secs Computing kpt #: 137 total cpu time spent up to now is 52.3 secs Computing kpt #: 138 total cpu time spent up to now is 52.6 secs Computing kpt #: 139 total cpu time spent up to now is 52.9 secs Computing kpt #: 140 total cpu time spent up to now is 53.2 secs Computing kpt #: 141 total cpu time spent up to now is 53.6 secs Computing kpt #: 142 total cpu time spent up to now is 53.9 secs Computing kpt #: 143 total cpu time spent up to now is 54.2 secs Computing kpt #: 144 total cpu time spent up to now is 54.5 secs Computing kpt #: 145 total cpu time spent up to now is 54.8 secs Computing kpt #: 146 total cpu time spent up to now is 55.2 secs Computing kpt #: 147 total cpu time spent up to now is 55.5 secs Computing kpt #: 148 total cpu time spent up to now is 55.8 secs Computing kpt #: 149 total cpu time spent up to now is 56.1 secs Computing kpt #: 150 total cpu time spent up to now is 56.4 secs Computing kpt #: 151 total cpu time spent up to now is 56.8 secs Computing kpt #: 152 total cpu time spent up to now is 57.1 secs Computing kpt #: 153 total cpu time spent up to now is 57.4 secs Computing kpt #: 154 total cpu time spent up to now is 57.7 secs Computing kpt #: 155 total cpu time spent up to now is 58.0 secs Computing kpt #: 156 total cpu time spent up to now is 58.3 secs Computing kpt #: 157 total cpu time spent up to now is 58.7 secs Computing kpt #: 158 total cpu time spent up to now is 59.0 secs Computing kpt #: 159 total cpu time spent up to now is 59.3 secs Computing kpt #: 160 total cpu time spent up to now is 59.6 secs Computing kpt #: 161 total cpu time spent up to now is 59.9 secs Computing kpt #: 162 total cpu time spent up to now is 60.2 secs Computing kpt #: 163 total cpu time spent up to now is 60.6 secs Computing kpt #: 164 total cpu time spent up to now is 60.9 secs Computing kpt #: 165 total cpu time spent up to now is 61.2 secs Computing kpt #: 166 total cpu time spent up to now is 61.5 secs Computing kpt #: 167 total cpu time spent up to now is 61.8 secs Computing kpt #: 168 total cpu time spent up to now is 62.1 secs Computing kpt #: 169 total cpu time spent up to now is 62.4 secs Computing kpt #: 170 total cpu time spent up to now is 62.8 secs Computing kpt #: 171 total cpu time spent up to now is 63.1 secs Computing kpt #: 172 total cpu time spent up to now is 63.4 secs Computing kpt #: 173 total cpu time spent up to now is 63.7 secs Computing kpt #: 174 total cpu time spent up to now is 64.0 secs Computing kpt #: 175 total cpu time spent up to now is 64.3 secs Computing kpt #: 176 total cpu time spent up to now is 64.7 secs Computing kpt #: 177 total cpu time spent up to now is 65.0 secs Computing kpt #: 178 total cpu time spent up to now is 65.3 secs Computing kpt #: 179 total cpu time spent up to now is 65.6 secs Computing kpt #: 180 total cpu time spent up to now is 65.9 secs Computing kpt #: 181 total cpu time spent up to now is 66.3 secs Computing kpt #: 182 total cpu time spent up to now is 66.6 secs Computing kpt #: 183 total cpu time spent up to now is 66.9 secs Computing kpt #: 184 total cpu time spent up to now is 67.3 secs Computing kpt #: 185 total cpu time spent up to now is 67.6 secs Computing kpt #: 186 total cpu time spent up to now is 68.0 secs Computing kpt #: 187 total cpu time spent up to now is 68.3 secs Computing kpt #: 188 total cpu time spent up to now is 68.7 secs Computing kpt #: 189 total cpu time spent up to now is 69.0 secs Computing kpt #: 190 total cpu time spent up to now is 69.4 secs Computing kpt #: 191 total cpu time spent up to now is 69.7 secs Computing kpt #: 192 total cpu time spent up to now is 70.1 secs Computing kpt #: 193 total cpu time spent up to now is 70.4 secs Computing kpt #: 194 total cpu time spent up to now is 70.8 secs Computing kpt #: 195 total cpu time spent up to now is 71.1 secs Computing kpt #: 196 total cpu time spent up to now is 71.5 secs Computing kpt #: 197 total cpu time spent up to now is 71.8 secs Computing kpt #: 198 total cpu time spent up to now is 72.2 secs Computing kpt #: 199 total cpu time spent up to now is 72.5 secs Computing kpt #: 200 total cpu time spent up to now is 72.8 secs Computing kpt #: 201 total cpu time spent up to now is 73.2 secs Computing kpt #: 202 total cpu time spent up to now is 73.6 secs Computing kpt #: 203 total cpu time spent up to now is 73.9 secs Computing kpt #: 204 total cpu time spent up to now is 74.2 secs Computing kpt #: 205 total cpu time spent up to now is 74.6 secs Computing kpt #: 206 total cpu time spent up to now is 74.9 secs Computing kpt #: 207 total cpu time spent up to now is 75.3 secs Computing kpt #: 208 total cpu time spent up to now is 75.6 secs Computing kpt #: 209 total cpu time spent up to now is 76.0 secs Computing kpt #: 210 total cpu time spent up to now is 76.3 secs Computing kpt #: 211 total cpu time spent up to now is 76.7 secs Computing kpt #: 212 total cpu time spent up to now is 77.0 secs Computing kpt #: 213 total cpu time spent up to now is 77.4 secs Computing kpt #: 214 total cpu time spent up to now is 77.7 secs Computing kpt #: 215 total cpu time spent up to now is 78.1 secs Computing kpt #: 216 total cpu time spent up to now is 78.4 secs Computing kpt #: 217 total cpu time spent up to now is 78.8 secs Computing kpt #: 218 total cpu time spent up to now is 79.1 secs Computing kpt #: 219 total cpu time spent up to now is 79.5 secs Computing kpt #: 220 total cpu time spent up to now is 79.8 secs Computing kpt #: 221 total cpu time spent up to now is 80.2 secs Computing kpt #: 222 total cpu time spent up to now is 80.6 secs Computing kpt #: 223 total cpu time spent up to now is 80.9 secs Computing kpt #: 224 total cpu time spent up to now is 81.3 secs Computing kpt #: 225 total cpu time spent up to now is 81.8 secs Computing kpt #: 226 total cpu time spent up to now is 82.2 secs Computing kpt #: 227 total cpu time spent up to now is 82.6 secs Computing kpt #: 228 total cpu time spent up to now is 83.0 secs Computing kpt #: 229 total cpu time spent up to now is 83.5 secs Computing kpt #: 230 total cpu time spent up to now is 83.9 secs Computing kpt #: 231 total cpu time spent up to now is 84.3 secs Computing kpt #: 232 total cpu time spent up to now is 84.7 secs Computing kpt #: 233 total cpu time spent up to now is 85.1 secs Computing kpt #: 234 total cpu time spent up to now is 85.5 secs Computing kpt #: 235 total cpu time spent up to now is 85.9 secs Computing kpt #: 236 total cpu time spent up to now is 86.3 secs Computing kpt #: 237 total cpu time spent up to now is 86.7 secs Computing kpt #: 238 total cpu time spent up to now is 87.1 secs Computing kpt #: 239 total cpu time spent up to now is 87.5 secs Computing kpt #: 240 total cpu time spent up to now is 87.8 secs Computing kpt #: 241 total cpu time spent up to now is 88.3 secs Computing kpt #: 242 total cpu time spent up to now is 88.7 secs Computing kpt #: 243 total cpu time spent up to now is 89.1 secs Computing kpt #: 244 total cpu time spent up to now is 89.4 secs Computing kpt #: 245 total cpu time spent up to now is 89.8 secs Computing kpt #: 246 total cpu time spent up to now is 90.2 secs Computing kpt #: 247 total cpu time spent up to now is 90.6 secs Computing kpt #: 248 total cpu time spent up to now is 91.0 secs Computing kpt #: 249 total cpu time spent up to now is 91.5 secs Computing kpt #: 250 total cpu time spent up to now is 91.9 secs Computing kpt #: 251 total cpu time spent up to now is 92.3 secs Computing kpt #: 252 total cpu time spent up to now is 92.6 secs Computing kpt #: 253 total cpu time spent up to now is 93.0 secs Computing kpt #: 254 total cpu time spent up to now is 93.4 secs Computing kpt #: 255 total cpu time spent up to now is 93.8 secs Computing kpt #: 256 total cpu time spent up to now is 94.2 secs Computing kpt #: 257 total cpu time spent up to now is 94.6 secs Computing kpt #: 258 total cpu time spent up to now is 94.9 secs Computing kpt #: 259 total cpu time spent up to now is 95.3 secs Computing kpt #: 260 total cpu time spent up to now is 95.7 secs Computing kpt #: 261 total cpu time spent up to now is 96.1 secs Computing kpt #: 262 total cpu time spent up to now is 96.4 secs Computing kpt #: 263 total cpu time spent up to now is 96.8 secs Computing kpt #: 264 total cpu time spent up to now is 97.2 secs Computing kpt #: 265 total cpu time spent up to now is 97.6 secs Computing kpt #: 266 total cpu time spent up to now is 97.9 secs Computing kpt #: 267 total cpu time spent up to now is 98.3 secs Computing kpt #: 268 total cpu time spent up to now is 98.7 secs Computing kpt #: 269 total cpu time spent up to now is 99.1 secs Computing kpt #: 270 total cpu time spent up to now is 99.4 secs Computing kpt #: 271 total cpu time spent up to now is 99.8 secs Computing kpt #: 272 total cpu time spent up to now is 100.3 secs Computing kpt #: 273 total cpu time spent up to now is 100.6 secs Computing kpt #: 274 total cpu time spent up to now is 101.1 secs Computing kpt #: 275 total cpu time spent up to now is 101.4 secs Computing kpt #: 276 total cpu time spent up to now is 101.8 secs Computing kpt #: 277 total cpu time spent up to now is 102.2 secs Computing kpt #: 278 total cpu time spent up to now is 102.7 secs Computing kpt #: 279 total cpu time spent up to now is 103.1 secs Computing kpt #: 280 total cpu time spent up to now is 103.5 secs Computing kpt #: 281 total cpu time spent up to now is 103.8 secs Computing kpt #: 282 total cpu time spent up to now is 104.2 secs Computing kpt #: 283 total cpu time spent up to now is 104.5 secs Computing kpt #: 284 total cpu time spent up to now is 104.9 secs Computing kpt #: 285 total cpu time spent up to now is 105.2 secs Computing kpt #: 286 total cpu time spent up to now is 105.6 secs Computing kpt #: 287 total cpu time spent up to now is 105.9 secs Computing kpt #: 288 total cpu time spent up to now is 106.2 secs Computing kpt #: 289 total cpu time spent up to now is 106.6 secs Computing kpt #: 290 total cpu time spent up to now is 106.9 secs Computing kpt #: 291 total cpu time spent up to now is 107.3 secs Computing kpt #: 292 total cpu time spent up to now is 107.6 secs Computing kpt #: 293 total cpu time spent up to now is 107.9 secs Computing kpt #: 294 total cpu time spent up to now is 108.2 secs Computing kpt #: 295 total cpu time spent up to now is 108.6 secs Computing kpt #: 296 total cpu time spent up to now is 108.9 secs Computing kpt #: 297 total cpu time spent up to now is 109.2 secs Computing kpt #: 298 total cpu time spent up to now is 109.5 secs Computing kpt #: 299 total cpu time spent up to now is 109.9 secs Computing kpt #: 300 total cpu time spent up to now is 110.2 secs Computing kpt #: 301 total cpu time spent up to now is 110.5 secs Computing kpt #: 302 total cpu time spent up to now is 110.8 secs Computing kpt #: 303 total cpu time spent up to now is 111.2 secs Computing kpt #: 304 total cpu time spent up to now is 111.6 secs Computing kpt #: 305 total cpu time spent up to now is 112.0 secs Computing kpt #: 306 total cpu time spent up to now is 112.4 secs Computing kpt #: 307 total cpu time spent up to now is 112.9 secs Computing kpt #: 308 total cpu time spent up to now is 113.3 secs Computing kpt #: 309 total cpu time spent up to now is 113.7 secs Computing kpt #: 310 total cpu time spent up to now is 114.1 secs Computing kpt #: 311 total cpu time spent up to now is 114.5 secs Computing kpt #: 312 total cpu time spent up to now is 115.0 secs Computing kpt #: 313 total cpu time spent up to now is 115.4 secs Computing kpt #: 314 total cpu time spent up to now is 115.8 secs Computing kpt #: 315 total cpu time spent up to now is 116.3 secs Computing kpt #: 316 total cpu time spent up to now is 116.7 secs Computing kpt #: 317 total cpu time spent up to now is 117.1 secs Computing kpt #: 318 total cpu time spent up to now is 117.5 secs Computing kpt #: 319 total cpu time spent up to now is 118.0 secs Computing kpt #: 320 total cpu time spent up to now is 118.4 secs Computing kpt #: 321 total cpu time spent up to now is 118.8 secs Computing kpt #: 322 total cpu time spent up to now is 119.1 secs Computing kpt #: 323 total cpu time spent up to now is 119.6 secs ethr = 3.85E-08, avg # of iterations = 17.4 total cpu time spent up to now is 119.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2633 PWs) bands (ev): -10.7080 -10.7080 -9.9868 -9.9868 -3.7783 -3.7783 -3.6902 -3.6902 -3.2022 -3.2022 -2.9331 -2.9331 -2.9212 -2.9212 -0.0042 -0.0042 2.3565 2.3565 2.4701 2.4701 2.7912 2.7912 2.8403 2.8403 2.8511 2.8511 6.4523 6.4523 9.2081 9.2081 11.9283 11.9283 12.1936 12.1936 k = 0.0104-0.0143-0.0089 ( 2637 PWs) bands (ev): -10.7076 -10.7076 -9.9869 -9.9869 -3.7781 -3.7781 -3.6900 -3.6900 -3.2019 -3.2019 -2.9332 -2.9332 -2.9212 -2.9212 -0.0039 -0.0039 2.3543 2.3543 2.4676 2.4676 2.7876 2.7876 2.8332 2.8332 2.8589 2.8589 6.4566 6.4566 9.2120 9.2120 11.9257 11.9257 12.1907 12.1907 k = 0.0208-0.0287-0.0177 ( 2637 PWs) bands (ev): -10.7061 -10.7061 -9.9870 -9.9870 -3.7774 -3.7774 -3.6895 -3.6895 -3.2010 -3.2010 -2.9333 -2.9333 -2.9210 -2.9210 -0.0031 -0.0031 2.3475 2.3475 2.4605 2.4605 2.7766 2.7766 2.8252 2.8252 2.8697 2.8697 6.4692 6.4692 9.2235 9.2235 11.9174 11.9174 12.1830 12.1830 k = 0.0312-0.0430-0.0266 ( 2635 PWs) bands (ev): -10.7036 -10.7036 -9.9872 -9.9872 -3.7763 -3.7763 -3.6885 -3.6885 -3.1995 -3.1995 -2.9334 -2.9334 -2.9207 -2.9207 -0.0017 -0.0017 2.3355 2.3355 2.4495 2.4495 2.7589 2.7589 2.8197 2.8197 2.8793 2.8793 6.4901 6.4901 9.2427 9.2427 11.9013 11.9013 12.1736 12.1736 k = 0.0417-0.0574-0.0354 ( 2637 PWs) bands (ev): -10.7002 -10.7002 -9.9875 -9.9875 -3.7747 -3.7747 -3.6872 -3.6872 -3.1974 -3.1974 -2.9336 -2.9336 -2.9204 -2.9204 0.0003 0.0003 2.3173 2.3173 2.4360 2.4360 2.7360 2.7360 2.8155 2.8155 2.8873 2.8873 6.5190 6.5190 9.2692 9.2692 11.8751 11.8751 12.1664 12.1664 k = 0.0521-0.0717-0.0443 ( 2639 PWs) bands (ev): -10.6958 -10.6958 -9.9879 -9.9879 -3.7727 -3.7727 -3.6854 -3.6854 -3.1947 -3.1947 -2.9339 -2.9339 -2.9198 -2.9198 0.0028 0.0028 2.2922 2.2922 2.4212 2.4212 2.7092 2.7092 2.8118 2.8118 2.8934 2.8934 6.5552 6.5552 9.3029 9.3029 11.8372 11.8372 12.1645 12.1645 k = 0.0625-0.0860-0.0532 ( 2639 PWs) bands (ev): -10.6905 -10.6905 -9.9883 -9.9883 -3.7703 -3.7703 -3.6833 -3.6833 -3.1915 -3.1915 -2.9342 -2.9342 -2.9191 -2.9191 0.0058 0.0058 2.2598 2.2598 2.4061 2.4061 2.6788 2.6788 2.8081 2.8081 2.8978 2.8978 6.5985 6.5985 9.3435 9.3435 11.7882 11.7882 12.1693 12.1693 k = 0.0729-0.1004-0.0620 ( 2637 PWs) bands (ev): -10.6842 -10.6842 -9.9889 -9.9889 -3.7676 -3.7676 -3.6807 -3.6807 -3.1878 -3.1878 -2.9345 -2.9345 -2.9181 -2.9181 0.0093 0.0093 2.2208 2.2208 2.3909 2.3909 2.6452 2.6452 2.8042 2.8042 2.9005 2.9005 6.6481 6.6481 9.3906 9.3906 11.7301 11.7301 12.1807 12.1807 k = 0.0833-0.1147-0.0709 ( 2635 PWs) bands (ev): -10.6770 -10.6770 -9.9895 -9.9895 -3.7645 -3.7645 -3.6778 -3.6778 -3.1835 -3.1835 -2.9349 -2.9349 -2.9170 -2.9170 0.0133 0.0133 2.1758 2.1758 2.3753 2.3753 2.6084 2.6084 2.8001 2.8001 2.9018 2.9018 6.7035 6.7035 9.4437 9.4437 11.6653 11.6653 12.1977 12.1977 k = 0.0938-0.1291-0.0798 ( 2641 PWs) bands (ev): -10.6689 -10.6689 -9.9902 -9.9902 -3.7613 -3.7613 -3.6744 -3.6744 -3.1789 -3.1789 -2.9354 -2.9354 -2.9157 -2.9157 0.0178 0.0178 2.1259 2.1259 2.3591 2.3591 2.5685 2.5685 2.7957 2.7957 2.9018 2.9018 6.7638 6.7638 9.5024 9.5024 11.5963 11.5963 12.2194 12.2194 k = 0.1042-0.1434-0.0886 ( 2643 PWs) bands (ev): -10.6599 -10.6599 -9.9909 -9.9909 -3.7578 -3.7578 -3.6706 -3.6706 -3.1738 -3.1738 -2.9359 -2.9359 -2.9142 -2.9142 0.0226 0.0226 2.0720 2.0720 2.3419 2.3419 2.5257 2.5257 2.7912 2.7912 2.9006 2.9006 6.8285 6.8285 9.5661 9.5661 11.5253 11.5253 12.2451 12.2451 k = 0.1146-0.1577-0.0975 ( 2643 PWs) bands (ev): -10.6502 -10.6502 -9.9918 -9.9918 -3.7541 -3.7541 -3.6663 -3.6663 -3.1684 -3.1684 -2.9362 -2.9362 -2.9125 -2.9125 0.0278 0.0278 2.0150 2.0150 2.3235 2.3235 2.4805 2.4805 2.7864 2.7864 2.8982 2.8982 6.8967 6.8967 9.6341 9.6341 11.4540 11.4540 12.2741 12.2741 k = 0.1250-0.1721-0.1063 ( 2644 PWs) bands (ev): -10.6396 -10.6396 -9.9927 -9.9927 -3.7504 -3.7504 -3.6615 -3.6615 -3.1626 -3.1626 -2.9364 -2.9364 -2.9105 -2.9105 0.0333 0.0333 1.9556 1.9556 2.3033 2.3033 2.4332 2.4332 2.7815 2.7815 2.8949 2.8949 6.9677 6.9677 9.7056 9.7056 11.3842 11.3842 12.3058 12.3058 k = 0.1354-0.1864-0.1152 ( 2648 PWs) bands (ev): -10.6282 -10.6282 -9.9937 -9.9937 -3.7466 -3.7466 -3.6564 -3.6564 -3.1567 -3.1567 -2.9365 -2.9365 -2.9085 -2.9085 0.0390 0.0390 1.8944 1.8944 2.2807 2.2807 2.3850 2.3850 2.7764 2.7764 2.8905 2.8905 7.0407 7.0407 9.7797 9.7797 11.3174 11.3174 12.3397 12.3397 k = 0.1458-0.2007-0.1241 ( 2648 PWs) bands (ev): -10.6161 -10.6161 -9.9947 -9.9947 -3.7428 -3.7428 -3.6506 -3.6506 -3.1506 -3.1506 -2.9362 -2.9362 -2.9062 -2.9062 0.0449 0.0449 1.8322 1.8322 2.2541 2.2541 2.3375 2.3375 2.7713 2.7713 2.8853 2.8853 7.1151 7.1151 9.8554 9.8554 11.2552 11.2552 12.3755 12.3755 k = 0.1562-0.2151-0.1329 ( 2648 PWs) bands (ev): -10.6033 -10.6033 -9.9958 -9.9958 -3.7391 -3.7391 -3.6444 -3.6444 -3.1445 -3.1445 -2.9357 -2.9357 -2.9038 -2.9038 0.0509 0.0509 1.7693 1.7693 2.2208 2.2208 2.2939 2.2939 2.7661 2.7661 2.8792 2.8792 7.1900 7.1900 9.9312 9.9312 11.1994 11.1994 12.4126 12.4126 k = 0.1667-0.2294-0.1418 ( 2644 PWs) bands (ev): -10.5898 -10.5898 -9.9970 -9.9970 -3.7355 -3.7355 -3.6378 -3.6378 -3.1384 -3.1384 -2.9346 -2.9346 -2.9011 -2.9011 0.0568 0.0568 1.7064 1.7064 2.1782 2.1782 2.2572 2.2572 2.7609 2.7609 2.8721 2.8721 7.2647 7.2647 10.0055 10.0055 11.1517 11.1517 12.4509 12.4509 k = 0.1771-0.2438-0.1507 ( 2644 PWs) bands (ev): -10.5757 -10.5757 -9.9983 -9.9983 -3.7320 -3.7320 -3.6307 -3.6307 -3.1324 -3.1324 -2.9331 -2.9331 -2.8983 -2.8983 0.0626 0.0626 1.6437 1.6437 2.1278 2.1278 2.2264 2.2264 2.7557 2.7557 2.8642 2.8642 7.3385 7.3385 10.0761 10.0761 11.1145 11.1145 12.4897 12.4897 k = 0.1875-0.2581-0.1595 ( 2643 PWs) bands (ev): -10.5611 -10.5611 -9.9996 -9.9996 -3.7287 -3.7287 -3.6233 -3.6233 -3.1267 -3.1267 -2.9310 -2.9310 -2.8954 -2.8954 0.0681 0.0681 1.5817 1.5817 2.0729 2.0729 2.1985 2.1985 2.7505 2.7505 2.8554 2.8554 7.4106 7.4106 10.1408 10.1408 11.0902 11.0902 12.5289 12.5289 k = 0.1979-0.2724-0.1684 ( 2646 PWs) bands (ev): -10.5460 -10.5460 -10.0010 -10.0010 -3.7256 -3.7256 -3.6155 -3.6155 -3.1213 -3.1213 -2.9283 -2.9283 -2.8924 -2.8924 0.0732 0.0732 1.5207 1.5207 2.0160 2.0160 2.1718 2.1718 2.7452 2.7452 2.8456 2.8456 7.4804 7.4804 10.1968 10.1968 11.0813 11.0813 12.5679 12.5679 k = 0.2083-0.2868-0.1772 ( 2639 PWs) bands (ev): -10.5303 -10.5303 -10.0024 -10.0024 -3.7226 -3.7226 -3.6074 -3.6074 -3.1163 -3.1163 -2.9247 -2.9247 -2.8891 -2.8891 0.0777 0.0777 1.4610 1.4610 1.9583 1.9583 2.1454 2.1454 2.7400 2.7400 2.8351 2.8351 7.5473 7.5473 10.2420 10.2420 11.0899 11.0899 12.6066 12.6066 k = 0.2188-0.3011-0.1861 ( 2640 PWs) bands (ev): -10.5143 -10.5143 -10.0040 -10.0040 -3.7198 -3.7198 -3.5991 -3.5991 -3.1119 -3.1119 -2.9204 -2.9204 -2.8858 -2.8858 0.0815 0.0815 1.4027 1.4027 1.9006 1.9006 2.1191 2.1191 2.7347 2.7347 2.8236 2.8236 7.6106 7.6106 10.2755 10.2755 11.1166 11.1166 12.6445 12.6445 k = 0.2292-0.3155-0.1950 ( 2646 PWs) bands (ev): -10.4979 -10.4979 -10.0055 -10.0055 -3.7174 -3.7174 -3.5906 -3.5906 -3.1081 -3.1081 -2.9153 -2.9153 -2.8825 -2.8825 0.0844 0.0844 1.3462 1.3462 1.8438 1.8438 2.0927 2.0927 2.7293 2.7293 2.8114 2.8114 7.6697 7.6697 10.2979 10.2979 11.1603 11.1603 12.6813 12.6813 k = 0.2396-0.3298-0.2038 ( 2645 PWs) bands (ev): -10.4813 -10.4813 -10.0072 -10.0072 -3.7150 -3.7150 -3.5819 -3.5819 -3.1049 -3.1049 -2.9092 -2.9092 -2.8790 -2.8790 0.0863 0.0863 1.2915 1.2915 1.7883 1.7883 2.0664 2.0664 2.7238 2.7238 2.7984 2.7984 7.7243 7.7243 10.3115 10.3115 11.2184 11.2184 12.7168 12.7168 k = 0.2500-0.3441-0.2127 ( 2649 PWs) bands (ev): -10.4643 -10.4643 -10.0089 -10.0089 -3.7130 -3.7130 -3.5732 -3.5732 -3.1022 -3.1022 -2.9024 -2.9024 -2.8755 -2.8755 0.0869 0.0869 1.2386 1.2386 1.7348 1.7348 2.0400 2.0400 2.7180 2.7180 2.7849 2.7849 7.7740 7.7740 10.3190 10.3190 11.2876 11.2876 12.7508 12.7508 k = 0.2604-0.3585-0.2215 ( 2651 PWs) bands (ev): -10.4473 -10.4473 -10.0107 -10.0107 -3.7111 -3.7111 -3.5646 -3.5646 -3.1002 -3.1002 -2.8949 -2.8949 -2.8718 -2.8718 0.0862 0.0862 1.1876 1.1876 1.6840 1.6840 2.0137 2.0137 2.7116 2.7116 2.7709 2.7709 7.8185 7.8185 10.3229 10.3229 11.3645 11.3645 12.7830 12.7830 k = 0.2708-0.3728-0.2304 ( 2653 PWs) bands (ev): -10.4301 -10.4301 -10.0125 -10.0125 -3.7094 -3.7094 -3.5559 -3.5559 -3.0986 -3.0986 -2.8867 -2.8867 -2.8681 -2.8681 0.0841 0.0841 1.1383 1.1383 1.6362 1.6362 1.9875 1.9875 2.7044 2.7044 2.7571 2.7571 7.8576 7.8576 10.3252 10.3252 11.4460 11.4460 12.8133 12.8133 k = 0.2812-0.3872-0.2393 ( 2656 PWs) bands (ev): -10.4128 -10.4128 -10.0144 -10.0144 -3.7079 -3.7079 -3.5474 -3.5474 -3.0976 -3.0976 -2.8781 -2.8781 -2.8641 -2.8641 0.0804 0.0804 1.0906 1.0906 1.5922 1.5922 1.9617 1.9617 2.6955 2.6955 2.7440 2.7440 7.8915 7.8915 10.3273 10.3273 11.5296 11.5296 12.8415 12.8415 k = 0.2917-0.4015-0.2481 ( 2658 PWs) bands (ev): -10.3956 -10.3956 -10.0164 -10.0164 -3.7066 -3.7066 -3.5391 -3.5391 -3.0969 -3.0969 -2.8697 -2.8697 -2.8594 -2.8594 0.0751 0.0751 1.0443 1.0443 1.5524 1.5524 1.9362 1.9362 2.6844 2.6844 2.7325 2.7325 7.9201 7.9201 10.3300 10.3300 11.6133 11.6133 12.8676 12.8676 k = 0.3021-0.4158-0.2570 ( 2657 PWs) bands (ev): -10.3784 -10.3784 -10.0185 -10.0185 -3.7055 -3.7055 -3.5310 -3.5310 -3.0965 -3.0965 -2.8625 -2.8625 -2.8530 -2.8530 0.0684 0.0684 0.9992 0.9992 1.5173 1.5173 1.9112 1.9112 2.6705 2.6705 2.7230 2.7230 7.9438 7.9438 10.3337 10.3337 11.6953 11.6953 12.8914 12.8914 k = 0.3125-0.4302-0.2659 ( 2656 PWs) bands (ev): -10.3614 -10.3614 -10.0207 -10.0207 -3.7045 -3.7045 -3.5231 -3.5231 -3.0964 -3.0964 -2.8573 -2.8573 -2.8444 -2.8444 0.0602 0.0602 0.9551 0.9551 1.4871 1.4871 1.8868 1.8868 2.6540 2.6540 2.7155 2.7155 7.9629 7.9629 10.3384 10.3384 11.7738 11.7738 12.9129 12.9129 k = 0.3229-0.4445-0.2747 ( 2657 PWs) bands (ev): -10.3446 -10.3446 -10.0229 -10.0229 -3.7037 -3.7037 -3.5157 -3.5157 -3.0965 -3.0965 -2.8532 -2.8532 -2.8345 -2.8345 0.0507 0.0507 0.9120 0.9120 1.4619 1.4619 1.8630 1.8630 2.6354 2.6354 2.7095 2.7095 7.9778 7.9778 10.3441 10.3441 11.8475 11.8475 12.9321 12.9321 k = 0.3333-0.4589-0.2836 ( 2655 PWs) bands (ev): -10.3281 -10.3281 -10.0253 -10.0253 -3.7030 -3.7030 -3.5086 -3.5086 -3.0966 -3.0966 -2.8496 -2.8496 -2.8242 -2.8242 0.0400 0.0400 0.8698 0.8698 1.4419 1.4419 1.8401 1.8401 2.6155 2.6155 2.7044 2.7044 7.9888 7.9888 10.3505 10.3505 11.9151 11.9151 12.9486 12.9486 k = 0.3438-0.4732-0.2924 ( 2657 PWs) bands (ev): -10.3119 -10.3119 -10.0278 -10.0278 -3.7025 -3.7025 -3.5019 -3.5019 -3.0969 -3.0969 -2.8463 -2.8463 -2.8137 -2.8137 0.0285 0.0285 0.8285 0.8285 1.4268 1.4268 1.8181 1.8181 2.5944 2.5944 2.7001 2.7001 7.9966 7.9966 10.3573 10.3573 11.9755 11.9755 12.9622 12.9622 k = 0.3542-0.4875-0.3013 ( 2655 PWs) bands (ev): -10.2960 -10.2960 -10.0303 -10.0303 -3.7021 -3.7021 -3.4957 -3.4957 -3.0972 -3.0972 -2.8432 -2.8432 -2.8033 -2.8033 0.0164 0.0164 0.7884 0.7884 1.4163 1.4163 1.7970 1.7970 2.5727 2.5727 2.6962 2.6962 8.0016 8.0016 10.3641 10.3641 12.0277 12.0277 12.9718 12.9718 k = 0.3646-0.5019-0.3102 ( 2661 PWs) bands (ev): -10.2807 -10.2807 -10.0330 -10.0330 -3.7019 -3.7019 -3.4899 -3.4899 -3.0975 -3.0975 -2.8402 -2.8402 -2.7930 -2.7930 0.0038 0.0038 0.7495 0.7495 1.4100 1.4100 1.7771 1.7771 2.5505 2.5505 2.6928 2.6928 8.0042 8.0042 10.3707 10.3707 12.0713 12.0713 12.9751 12.9751 k = 0.3750-0.5162-0.3190 ( 2661 PWs) bands (ev): -10.2659 -10.2659 -10.0358 -10.0358 -3.7017 -3.7017 -3.4847 -3.4847 -3.0978 -3.0978 -2.8374 -2.8374 -2.7830 -2.7830 -0.0088 -0.0088 0.7121 0.7121 1.4075 1.4075 1.7584 1.7584 2.5281 2.5281 2.6897 2.6897 8.0050 8.0050 10.3769 10.3769 12.1061 12.1061 12.9686 12.9686 k = 0.3854-0.5305-0.3279 ( 2658 PWs) bands (ev): -10.2516 -10.2516 -10.0388 -10.0388 -3.7016 -3.7016 -3.4799 -3.4799 -3.0980 -3.0980 -2.8348 -2.8348 -2.7734 -2.7734 -0.0213 -0.0213 0.6766 0.6766 1.4081 1.4081 1.7409 1.7409 2.5058 2.5058 2.6869 2.6869 8.0042 8.0042 10.3825 10.3825 12.1324 12.1324 12.9530 12.9530 k = 0.3958-0.5449-0.3368 ( 2660 PWs) bands (ev): -10.2380 -10.2380 -10.0418 -10.0418 -3.7016 -3.7016 -3.4756 -3.4756 -3.0981 -3.0981 -2.8324 -2.8324 -2.7643 -2.7643 -0.0335 -0.0335 0.6430 0.6430 1.4112 1.4112 1.7248 1.7248 2.4838 2.4838 2.6844 2.6844 8.0024 8.0024 10.3873 10.3873 12.1509 12.1509 12.9339 12.9339 k = 0.4062-0.5592-0.3456 ( 2656 PWs) bands (ev): -10.2251 -10.2251 -10.0450 -10.0450 -3.7015 -3.7015 -3.4718 -3.4718 -3.0982 -3.0982 -2.8301 -2.8301 -2.7557 -2.7557 -0.0451 -0.0451 0.6119 0.6119 1.4164 1.4164 1.7102 1.7102 2.4624 2.4624 2.6821 2.6821 7.9999 7.9999 10.3914 10.3914 12.1626 12.1626 12.9150 12.9150 k = 0.4167-0.5736-0.3545 ( 2661 PWs) bands (ev): -10.2130 -10.2130 -10.0482 -10.0482 -3.7016 -3.7016 -3.4685 -3.4685 -3.0983 -3.0983 -2.8282 -2.8282 -2.7478 -2.7478 -0.0559 -0.0559 0.5832 0.5832 1.4229 1.4229 1.6971 1.6971 2.4418 2.4418 2.6801 2.6801 7.9968 7.9968 10.3947 10.3947 12.1689 12.1689 12.8978 12.8978 k = 0.4271-0.5879-0.3633 ( 2661 PWs) bands (ev): -10.2017 -10.2017 -10.0515 -10.0515 -3.7017 -3.7017 -3.4656 -3.4656 -3.0983 -3.0983 -2.8263 -2.8263 -2.7406 -2.7406 -0.0657 -0.0657 0.5574 0.5574 1.4303 1.4303 1.6856 1.6856 2.4225 2.4225 2.6783 2.6783 7.9936 7.9936 10.3973 10.3973 12.1710 12.1710 12.8829 12.8829 k = 0.4375-0.6022-0.3722 ( 2662 PWs) bands (ev): -10.1914 -10.1914 -10.0548 -10.0548 -3.7019 -3.7019 -3.4631 -3.4631 -3.0983 -3.0983 -2.8248 -2.8248 -2.7342 -2.7342 -0.0745 -0.0745 0.5346 0.5346 1.4379 1.4379 1.6757 1.6757 2.4048 2.4048 2.6768 2.6768 7.9904 7.9904 10.3992 10.3992 12.1703 12.1703 12.8704 12.8704 k = 0.4479-0.6166-0.3811 ( 2668 PWs) bands (ev): -10.1822 -10.1822 -10.0580 -10.0580 -3.7021 -3.7021 -3.4612 -3.4612 -3.0983 -3.0983 -2.8234 -2.8234 -2.7288 -2.7288 -0.0822 -0.0822 0.5150 0.5150 1.4453 1.4453 1.6674 1.6674 2.3889 2.3889 2.6755 2.6755 7.9874 7.9874 10.4006 10.4006 12.1677 12.1677 12.8600 12.8600 k = 0.4583-0.6309-0.3899 ( 2670 PWs) bands (ev): -10.1743 -10.1743 -10.0611 -10.0611 -3.7022 -3.7022 -3.4596 -3.4596 -3.0982 -3.0982 -2.8223 -2.8223 -2.7242 -2.7242 -0.0885 -0.0885 0.4987 0.4987 1.4520 1.4520 1.6608 1.6608 2.3754 2.3754 2.6745 2.6745 7.9848 7.9848 10.4016 10.4016 12.1644 12.1644 12.8518 12.8518 k = 0.4688-0.6453-0.3988 ( 2660 PWs) bands (ev): -10.1677 -10.1677 -10.0638 -10.0638 -3.7022 -3.7022 -3.4583 -3.4583 -3.0980 -3.0980 -2.8214 -2.8214 -2.7204 -2.7204 -0.0935 -0.0935 0.4860 0.4860 1.4576 1.4576 1.6558 1.6558 2.3644 2.3644 2.6736 2.6736 7.9826 7.9826 10.4022 10.4022 12.1611 12.1611 12.8455 12.8455 k = 0.4792-0.6596-0.4077 ( 2663 PWs) bands (ev): -10.1628 -10.1628 -10.0659 -10.0659 -3.7023 -3.7023 -3.4574 -3.4574 -3.0980 -3.0980 -2.8208 -2.8208 -2.7178 -2.7178 -0.0971 -0.0971 0.4768 0.4768 1.4618 1.4618 1.6522 1.6522 2.3563 2.3563 2.6730 2.6730 7.9810 7.9810 10.4026 10.4026 12.1583 12.1583 12.8411 12.8411 k = 0.4896-0.6739-0.4165 ( 2669 PWs) bands (ev): -10.1597 -10.1597 -10.0673 -10.0673 -3.7024 -3.7024 -3.4570 -3.4570 -3.0980 -3.0980 -2.8205 -2.8205 -2.7163 -2.7163 -0.0993 -0.0993 0.4712 0.4712 1.4644 1.4644 1.6502 1.6502 2.3514 2.3514 2.6727 2.6727 7.9800 7.9800 10.4028 10.4028 12.1565 12.1565 12.8385 12.8385 k = 0.5000-0.6883-0.4254 ( 2668 PWs) bands (ev): -10.1587 -10.1587 -10.0678 -10.0678 -3.7024 -3.7024 -3.4568 -3.4568 -3.0980 -3.0980 -2.8203 -2.8203 -2.7158 -2.7158 -0.1000 -0.1000 0.4693 0.4693 1.4653 1.4653 1.6495 1.6495 2.3497 2.3497 2.6725 2.6725 7.9797 7.9797 10.4029 10.4029 12.1558 12.1558 12.8377 12.8377 k = 0.5000-0.6883-0.4254 ( 2668 PWs) bands (ev): -10.1587 -10.1587 -10.0678 -10.0678 -3.7024 -3.7024 -3.4568 -3.4568 -3.0980 -3.0980 -2.8203 -2.8203 -2.7158 -2.7158 -0.1000 -0.1000 0.4693 0.4693 1.4653 1.4653 1.6495 1.6495 2.3497 2.3497 2.6725 2.6725 7.9797 7.9797 10.4029 10.4029 12.1558 12.1558 12.8377 12.8377 k = 0.5000-0.6781-0.4418 ( 2666 PWs) bands (ev): -10.1585 -10.1585 -10.0678 -10.0678 -3.7021 -3.7021 -3.4569 -3.4569 -3.0976 -3.0976 -2.8204 -2.8204 -2.7160 -2.7160 -0.1001 -0.1001 0.4704 0.4704 1.4643 1.4643 1.6465 1.6465 2.3514 2.3514 2.6715 2.6715 7.9813 7.9813 10.4069 10.4069 12.1550 12.1550 12.8380 12.8380 k = 0.5000-0.6680-0.4582 ( 2666 PWs) bands (ev): -10.1579 -10.1579 -10.0678 -10.0678 -3.7012 -3.7012 -3.4571 -3.4571 -3.0967 -3.0967 -2.8207 -2.8207 -2.7166 -2.7166 -0.1004 -0.1004 0.4736 0.4736 1.4615 1.4615 1.6378 1.6378 2.3563 2.3563 2.6685 2.6685 7.9862 7.9862 10.4189 10.4189 12.1524 12.1524 12.8384 12.8384 k = 0.5000-0.6578-0.4747 ( 2670 PWs) bands (ev): -10.1570 -10.1570 -10.0678 -10.0678 -3.6998 -3.6998 -3.4575 -3.4575 -3.0950 -3.0950 -2.8212 -2.8212 -2.7176 -2.7176 -0.1008 -0.1008 0.4789 0.4789 1.4568 1.4568 1.6238 1.6238 2.3641 2.3641 2.6635 2.6635 7.9941 7.9941 10.4387 10.4387 12.1481 12.1481 12.8374 12.8374 k = 0.5000-0.6477-0.4911 ( 2666 PWs) bands (ev): -10.1557 -10.1557 -10.0679 -10.0679 -3.6978 -3.6978 -3.4580 -3.4580 -3.0926 -3.0926 -2.8219 -2.8219 -2.7190 -2.7190 -0.1014 -0.1014 0.4862 0.4862 1.4501 1.4501 1.6049 1.6049 2.3744 2.3744 2.6567 2.6567 8.0050 8.0050 10.4661 10.4661 12.1423 12.1423 12.8317 12.8317 k = 0.5000-0.6375-0.5075 ( 2664 PWs) bands (ev): -10.1541 -10.1541 -10.0680 -10.0680 -3.6952 -3.6952 -3.4588 -3.4588 -3.0896 -3.0896 -2.8227 -2.8227 -2.7209 -2.7209 -0.1021 -0.1021 0.4956 0.4956 1.4412 1.4412 1.5820 1.5820 2.3868 2.3868 2.6484 2.6484 8.0186 8.0186 10.5007 10.5007 12.1350 12.1350 12.8165 12.8165 k = 0.5000-0.6274-0.5240 ( 2660 PWs) bands (ev): -10.1522 -10.1522 -10.0681 -10.0681 -3.6920 -3.6920 -3.4597 -3.4597 -3.0859 -3.0859 -2.8238 -2.8238 -2.7231 -2.7231 -0.1031 -0.1031 0.5070 0.5070 1.4299 1.4299 1.5558 1.5558 2.4007 2.4007 2.6389 2.6389 8.0346 8.0346 10.5422 10.5422 12.1265 12.1265 12.7880 12.7880 k = 0.5000-0.6172-0.5404 ( 2660 PWs) bands (ev): -10.1499 -10.1499 -10.0682 -10.0682 -3.6884 -3.6884 -3.4608 -3.4608 -3.0816 -3.0816 -2.8250 -2.8250 -2.7257 -2.7257 -0.1044 -0.1044 0.5204 0.5204 1.4160 1.4160 1.5272 1.5272 2.4156 2.4156 2.6284 2.6284 8.0526 8.0526 10.5901 10.5901 12.1169 12.1169 12.7465 12.7465 k = 0.5000-0.6070-0.5568 ( 2660 PWs) bands (ev): -10.1473 -10.1473 -10.0683 -10.0683 -3.6842 -3.6842 -3.4621 -3.4621 -3.0767 -3.0767 -2.8263 -2.8263 -2.7287 -2.7287 -0.1059 -0.1059 0.5357 0.5357 1.3993 1.3993 1.4970 1.4970 2.4312 2.4312 2.6173 2.6173 8.0722 8.0722 10.6435 10.6435 12.1067 12.1067 12.6954 12.6954 k = 0.5000-0.5969-0.5732 ( 2662 PWs) bands (ev): -10.1445 -10.1445 -10.0685 -10.0685 -3.6796 -3.6796 -3.4636 -3.4636 -3.0713 -3.0713 -2.8278 -2.8278 -2.7320 -2.7320 -0.1078 -0.1078 0.5529 0.5529 1.3794 1.3794 1.4661 1.4661 2.4470 2.4470 2.6059 2.6059 8.0931 8.0931 10.7018 10.7018 12.0962 12.0962 12.6377 12.6377 k = 0.5000-0.5867-0.5897 ( 2662 PWs) bands (ev): -10.1414 -10.1414 -10.0686 -10.0686 -3.6745 -3.6745 -3.4653 -3.4653 -3.0653 -3.0653 -2.8294 -2.8294 -2.7357 -2.7357 -0.1100 -0.1100 0.5718 0.5718 1.3562 1.3562 1.4351 1.4351 2.4629 2.4629 2.5947 2.5947 8.1146 8.1146 10.7640 10.7640 12.0860 12.0860 12.5760 12.5760 k = 0.5000-0.5766-0.6061 ( 2666 PWs) bands (ev): -10.1380 -10.1380 -10.0689 -10.0689 -3.6691 -3.6691 -3.4673 -3.4673 -3.0588 -3.0588 -2.8312 -2.8312 -2.7397 -2.7397 -0.1126 -0.1126 0.5924 0.5924 1.3297 1.3297 1.4045 1.4045 2.4785 2.4785 2.5839 2.5839 8.1365 8.1365 10.8288 10.8288 12.0767 12.0767 12.5120 12.5120 k = 0.5000-0.5664-0.6225 ( 2670 PWs) bands (ev): -10.1345 -10.1345 -10.0691 -10.0691 -3.6633 -3.6633 -3.4695 -3.4695 -3.0518 -3.0518 -2.8330 -2.8330 -2.7439 -2.7439 -0.1158 -0.1158 0.6145 0.6145 1.3006 1.3006 1.3743 1.3743 2.4936 2.4936 2.5741 2.5741 8.1581 8.1581 10.8949 10.8949 12.0693 12.0693 12.4471 12.4471 k = 0.5000-0.5563-0.6390 ( 2674 PWs) bands (ev): -10.1308 -10.1308 -10.0694 -10.0694 -3.6571 -3.6571 -3.4719 -3.4719 -3.0445 -3.0445 -2.8349 -2.8349 -2.7484 -2.7484 -0.1194 -0.1194 0.6381 0.6381 1.2697 1.2697 1.3441 1.3441 2.5077 2.5077 2.5657 2.5657 8.1791 8.1791 10.9605 10.9605 12.0646 12.0646 12.3826 12.3826 k = 0.5000-0.5461-0.6554 ( 2678 PWs) bands (ev): -10.1269 -10.1269 -10.0697 -10.0697 -3.6506 -3.6506 -3.4746 -3.4746 -3.0368 -3.0368 -2.8368 -2.8368 -2.7531 -2.7531 -0.1236 -0.1236 0.6629 0.6629 1.2380 1.2380 1.3138 1.3138 2.5200 2.5200 2.5597 2.5597 8.1990 8.1990 11.0236 11.0236 12.0632 12.0632 12.3204 12.3204 k = 0.5000-0.5360-0.6718 ( 2676 PWs) bands (ev): -10.1230 -10.1230 -10.0701 -10.0701 -3.6438 -3.6438 -3.4774 -3.4774 -3.0287 -3.0287 -2.8387 -2.8387 -2.7579 -2.7579 -0.1284 -0.1284 0.6888 0.6888 1.2064 1.2064 1.2829 1.2829 2.5284 2.5284 2.5584 2.5584 8.2173 8.2173 11.0819 11.0819 12.0645 12.0645 12.2633 12.2633 k = 0.5000-0.5258-0.6883 ( 2680 PWs) bands (ev): -10.1190 -10.1190 -10.0705 -10.0705 -3.6369 -3.6369 -3.4805 -3.4805 -3.0204 -3.0204 -2.8407 -2.8407 -2.7630 -2.7630 -0.1339 -0.1339 0.7155 0.7155 1.1755 1.1755 1.2517 1.2517 2.5307 2.5307 2.5638 2.5638 8.2338 8.2338 11.1331 11.1331 12.0634 12.0634 12.2186 12.2186 k = 0.5000-0.5157-0.7047 ( 2676 PWs) bands (ev): -10.1149 -10.1149 -10.0710 -10.0710 -3.6296 -3.6296 -3.4838 -3.4838 -3.0119 -3.0119 -2.8425 -2.8425 -2.7681 -2.7681 -0.1401 -0.1401 0.7425 0.7425 1.1460 1.1460 1.2203 1.2203 2.5296 2.5296 2.5736 2.5736 8.2482 8.2482 11.1752 11.1752 12.0471 12.0471 12.2014 12.2014 k = 0.5000-0.5055-0.7211 ( 2676 PWs) bands (ev): -10.1109 -10.1109 -10.0715 -10.0715 -3.6224 -3.6224 -3.4874 -3.4874 -3.0034 -3.0034 -2.8443 -2.8443 -2.7733 -2.7733 -0.1471 -0.1471 0.7694 0.7694 1.1183 1.1183 1.1894 1.1894 2.5280 2.5280 2.5846 2.5846 8.2601 8.2601 11.2068 11.2068 12.0094 12.0094 12.2188 12.2188 k = 0.5000-0.4953-0.7376 ( 2672 PWs) bands (ev): -10.1069 -10.1069 -10.0720 -10.0720 -3.6150 -3.6150 -3.4911 -3.4911 -2.9948 -2.9948 -2.8460 -2.8460 -2.7785 -2.7785 -0.1548 -0.1548 0.7950 0.7950 1.0931 1.0931 1.1599 1.1599 2.5269 2.5269 2.5957 2.5957 8.2694 8.2694 11.2274 11.2274 11.9607 11.9607 12.2604 12.2604 k = 0.5000-0.4852-0.7540 ( 2668 PWs) bands (ev): -10.1030 -10.1030 -10.0727 -10.0727 -3.6076 -3.6076 -3.4950 -3.4950 -2.9865 -2.9865 -2.8475 -2.8475 -2.7837 -2.7837 -0.1632 -0.1632 0.8180 0.8180 1.0706 1.0706 1.1334 1.1334 2.5268 2.5268 2.6065 2.6065 8.2760 8.2760 11.2377 11.2377 11.9090 11.9090 12.3169 12.3169 k = 0.5000-0.4750-0.7704 ( 2666 PWs) bands (ev): -10.0993 -10.0993 -10.0733 -10.0733 -3.6004 -3.6004 -3.4991 -3.4991 -2.9785 -2.9785 -2.8488 -2.8488 -2.7888 -2.7888 -0.1724 -0.1724 0.8360 0.8360 1.0514 1.0514 1.1122 1.1122 2.5276 2.5276 2.6169 2.6169 8.2798 8.2798 11.2389 11.2389 11.8574 11.8574 12.3834 12.3834 k = 0.5000-0.4649-0.7868 ( 2674 PWs) bands (ev): -10.0957 -10.0957 -10.0741 -10.0741 -3.5935 -3.5935 -3.5033 -3.5033 -2.9710 -2.9710 -2.8499 -2.8499 -2.7939 -2.7939 -0.1822 -0.1822 0.8458 0.8458 1.0356 1.0356 1.0995 1.0995 2.5292 2.5292 2.6267 2.6267 8.2808 8.2808 11.2326 11.2326 11.8071 11.8071 12.4556 12.4556 k = 0.5000-0.4547-0.8033 ( 2668 PWs) bands (ev): -10.0924 -10.0924 -10.0749 -10.0749 -3.5866 -3.5866 -3.5075 -3.5075 -2.9641 -2.9641 -2.8505 -2.8505 -2.7987 -2.7987 -0.1927 -0.1927 0.8450 0.8450 1.0229 1.0229 1.0987 1.0987 2.5316 2.5316 2.6361 2.6361 8.2792 8.2792 11.2206 11.2206 11.7586 11.7586 12.5298 12.5298 k = 0.5000-0.4446-0.8197 ( 2668 PWs) bands (ev): -10.0894 -10.0894 -10.0758 -10.0758 -3.5803 -3.5803 -3.5117 -3.5117 -2.9581 -2.9581 -2.8507 -2.8507 -2.8033 -2.8033 -0.2036 -0.2036 0.8337 0.8337 1.0129 1.0129 1.1104 1.1104 2.5347 2.5347 2.6449 2.6449 8.2750 8.2750 11.2042 11.2042 11.7122 11.7122 12.6016 12.6016 k = 0.5000-0.4344-0.8361 ( 2672 PWs) bands (ev): -10.0867 -10.0867 -10.0767 -10.0767 -3.5746 -3.5746 -3.5157 -3.5157 -2.9532 -2.9532 -2.8503 -2.8503 -2.8077 -2.8077 -0.2150 -0.2150 0.8146 0.8146 1.0057 1.0057 1.1320 1.1320 2.5381 2.5381 2.6532 2.6532 8.2684 8.2684 11.1848 11.1848 11.6682 11.6682 12.6655 12.6655 k = 0.5000-0.4243-0.8526 ( 2666 PWs) bands (ev): -10.0844 -10.0844 -10.0776 -10.0776 -3.5698 -3.5698 -3.5191 -3.5191 -2.9494 -2.9494 -2.8493 -2.8493 -2.8115 -2.8115 -0.2265 -0.2265 0.7907 0.7907 1.0015 1.0015 1.1605 1.1605 2.5419 2.5419 2.6611 2.6611 8.2596 8.2596 11.1633 11.1633 11.6264 11.6264 12.7134 12.7134 k = 0.5000-0.4141-0.8690 ( 2670 PWs) bands (ev): -10.0827 -10.0827 -10.0784 -10.0784 -3.5663 -3.5663 -3.5218 -3.5218 -2.9469 -2.9469 -2.8479 -2.8479 -2.8150 -2.8150 -0.2382 -0.2382 0.7646 0.7646 1.0004 1.0004 1.1934 1.1934 2.5458 2.5458 2.6684 2.6684 8.2489 8.2489 11.1407 11.1407 11.5870 11.5870 12.7369 12.7369 k = 0.5000-0.4040-0.8854 ( 2666 PWs) bands (ev): -10.0821 -10.0821 -10.0786 -10.0786 -3.5644 -3.5644 -3.5231 -3.5231 -2.9457 -2.9457 -2.8462 -2.8462 -2.8176 -2.8176 -0.2498 -0.2498 0.7380 0.7380 1.0024 1.0024 1.2292 1.2292 2.5497 2.5497 2.6752 2.6752 8.2365 8.2365 11.1177 11.1177 11.5499 11.5499 12.7343 12.7343 k = 0.5000-0.3938-0.9019 ( 2664 PWs) bands (ev): -10.0826 -10.0826 -10.0783 -10.0783 -3.5645 -3.5645 -3.5230 -3.5230 -2.9457 -2.9457 -2.8449 -2.8449 -2.8192 -2.8192 -0.2611 -0.2611 0.7118 0.7118 1.0075 1.0075 1.2669 1.2669 2.5534 2.5534 2.6816 2.6816 8.2226 8.2226 11.0949 11.0949 11.5152 11.5152 12.7129 12.7129 k = 0.5000-0.3837-0.9183 ( 2670 PWs) bands (ev): -10.0838 -10.0838 -10.0779 -10.0779 -3.5665 -3.5665 -3.5216 -3.5216 -2.9468 -2.9468 -2.8444 -2.8444 -2.8195 -2.8195 -0.2721 -0.2721 0.6868 0.6868 1.0156 1.0156 1.3061 1.3061 2.5567 2.5567 2.6876 2.6876 8.2077 8.2077 11.0727 11.0727 11.4827 11.4827 12.6815 12.6815 k = 0.5000-0.3735-0.9347 ( 2666 PWs) bands (ev): -10.0851 -10.0851 -10.0779 -10.0779 -3.5699 -3.5699 -3.5192 -3.5192 -2.9488 -2.9488 -2.8450 -2.8450 -2.8180 -2.8180 -0.2824 -0.2824 0.6637 0.6637 1.0265 1.0265 1.3461 1.3461 2.5596 2.5596 2.6931 2.6931 8.1919 8.1919 11.0516 11.0516 11.4524 11.4524 12.6455 12.6455 k = 0.5000-0.3633-0.9511 ( 2660 PWs) bands (ev): -10.0867 -10.0867 -10.0785 -10.0785 -3.5742 -3.5742 -3.5164 -3.5164 -2.9516 -2.9516 -2.8465 -2.8465 -2.8154 -2.8154 -0.2920 -0.2920 0.6429 0.6429 1.0401 1.0401 1.3869 1.3869 2.5619 2.5619 2.6983 2.6983 8.1755 8.1755 11.0320 11.0320 11.4243 11.4243 12.6080 12.6080 k = 0.8090-0.2629-0.7504 ( 2660 PWs) bands (ev): -10.0867 -10.0867 -10.0785 -10.0785 -3.5742 -3.5742 -3.5164 -3.5164 -2.9516 -2.9516 -2.8465 -2.8465 -2.8154 -2.8154 -0.2920 -0.2920 0.6429 0.6429 1.0401 1.0401 1.3869 1.3869 2.5619 2.5619 2.6983 2.6983 8.1755 8.1755 11.0320 11.0320 11.4243 11.4243 12.6080 12.6080 k = 0.8030-0.2546-0.7337 ( 2660 PWs) bands (ev): -10.0884 -10.0884 -10.0796 -10.0796 -3.5792 -3.5792 -3.5134 -3.5134 -2.9551 -2.9551 -2.8488 -2.8488 -2.8120 -2.8120 -0.3009 -0.3009 0.6244 0.6244 1.0565 1.0565 1.4287 1.4287 2.5634 2.5634 2.7031 2.7031 8.1585 8.1585 11.0138 11.0138 11.3980 11.3980 12.5701 12.5701 k = 0.7969-0.2463-0.7170 ( 2662 PWs) bands (ev): -10.0902 -10.0902 -10.0813 -10.0813 -3.5845 -3.5845 -3.5107 -3.5107 -2.9591 -2.9591 -2.8515 -2.8515 -2.8085 -2.8085 -0.3087 -0.3087 0.6088 0.6088 1.0753 1.0753 1.4707 1.4707 2.5641 2.5641 2.7077 2.7077 8.1415 8.1415 10.9977 10.9977 11.3739 11.3739 12.5334 12.5334 k = 0.7908-0.2379-0.7003 ( 2660 PWs) bands (ev): -10.0922 -10.0922 -10.0837 -10.0837 -3.5901 -3.5901 -3.5082 -3.5082 -2.9634 -2.9634 -2.8546 -2.8546 -2.8049 -2.8049 -0.3154 -0.3154 0.5966 0.5966 1.0964 1.0964 1.5128 1.5128 2.5637 2.5637 2.7119 2.7119 8.1246 8.1246 10.9839 10.9839 11.3519 11.3519 12.4985 12.4985 k = 0.7848-0.2296-0.6836 ( 2660 PWs) bands (ev): -10.0942 -10.0942 -10.0867 -10.0867 -3.5958 -3.5958 -3.5061 -3.5061 -2.9681 -2.9681 -2.8579 -2.8579 -2.8016 -2.8016 -0.3207 -0.3207 0.5877 0.5877 1.1197 1.1197 1.5549 1.5549 2.5623 2.5623 2.7159 2.7159 8.1082 8.1082 10.9725 10.9725 11.3320 11.3320 12.4661 12.4661 k = 0.7787-0.2212-0.6669 ( 2658 PWs) bands (ev): -10.0964 -10.0964 -10.0904 -10.0904 -3.6015 -3.6015 -3.5044 -3.5044 -2.9729 -2.9729 -2.8614 -2.8614 -2.7987 -2.7987 -0.3246 -0.3246 0.5825 0.5825 1.1448 1.1448 1.5968 1.5968 2.5597 2.5597 2.7196 2.7196 8.0923 8.0923 10.9637 10.9637 11.3142 11.3142 12.4364 12.4364 k = 0.7727-0.2129-0.6503 ( 2662 PWs) bands (ev): -10.0989 -10.0989 -10.0946 -10.0946 -3.6072 -3.6072 -3.5033 -3.5033 -2.9779 -2.9779 -2.8650 -2.8650 -2.7962 -2.7962 -0.3269 -0.3269 0.5810 0.5810 1.1718 1.1718 1.6383 1.6383 2.5559 2.5559 2.7232 2.7232 8.0772 8.0772 10.9576 10.9576 11.2985 11.2985 12.4096 12.4096 k = 0.7666-0.2046-0.6336 ( 2658 PWs) bands (ev): -10.1021 -10.1021 -10.0989 -10.0989 -3.6128 -3.6128 -3.5026 -3.5026 -2.9829 -2.9829 -2.8688 -2.8688 -2.7943 -2.7943 -0.3277 -0.3277 0.5833 0.5833 1.2003 1.2003 1.6795 1.6795 2.5507 2.5507 2.7266 2.7266 8.0629 8.0629 10.9542 10.9542 11.2848 11.2848 12.3858 12.3858 k = 0.7605-0.1962-0.6169 ( 2656 PWs) bands (ev): -10.1070 -10.1070 -10.1023 -10.1023 -3.6183 -3.6183 -3.5025 -3.5025 -2.9879 -2.9879 -2.8728 -2.8728 -2.7929 -2.7929 -0.3268 -0.3268 0.5894 0.5894 1.2302 1.2302 1.7202 1.7202 2.5443 2.5443 2.7299 2.7299 8.0498 8.0498 10.9535 10.9535 11.2732 11.2732 12.3652 12.3652 k = 0.7545-0.1879-0.6002 ( 2650 PWs) bands (ev): -10.1132 -10.1132 -10.1052 -10.1052 -3.6237 -3.6237 -3.5029 -3.5029 -2.9929 -2.9929 -2.8769 -2.8769 -2.7921 -2.7921 -0.3242 -0.3242 0.5995 0.5995 1.2613 1.2613 1.7603 1.7603 2.5365 2.5365 2.7332 2.7332 8.0377 8.0377 10.9553 10.9553 11.2636 11.2636 12.3477 12.3477 k = 0.7484-0.1795-0.5835 ( 2650 PWs) bands (ev): -10.1204 -10.1204 -10.1079 -10.1079 -3.6290 -3.6290 -3.5039 -3.5039 -2.9979 -2.9979 -2.8812 -2.8812 -2.7919 -2.7919 -0.3198 -0.3198 0.6135 0.6135 1.2935 1.2935 1.7997 1.7997 2.5273 2.5273 2.7365 2.7365 8.0268 8.0268 10.9597 10.9597 11.2561 11.2561 12.3332 12.3332 k = 0.7424-0.1712-0.5669 ( 2648 PWs) bands (ev): -10.1283 -10.1283 -10.1106 -10.1106 -3.6341 -3.6341 -3.5054 -3.5054 -3.0029 -3.0029 -2.8857 -2.8857 -2.7923 -2.7923 -0.3135 -0.3135 0.6314 0.6314 1.3265 1.3265 1.8384 1.8384 2.5168 2.5168 2.7399 2.7399 8.0170 8.0170 10.9663 10.9663 11.2506 11.2506 12.3212 12.3212 k = 0.7363-0.1629-0.5502 ( 2652 PWs) bands (ev): -10.1368 -10.1368 -10.1134 -10.1134 -3.6391 -3.6391 -3.5075 -3.5075 -3.0078 -3.0078 -2.8902 -2.8902 -2.7935 -2.7935 -0.3054 -0.3054 0.6531 0.6531 1.3602 1.3602 1.8762 1.8762 2.5050 2.5050 2.7433 2.7433 8.0085 8.0085 10.9749 10.9749 11.2473 11.2473 12.3113 12.3113 k = 0.7303-0.1545-0.5335 ( 2652 PWs) bands (ev): -10.1461 -10.1461 -10.1163 -10.1163 -3.6440 -3.6440 -3.5102 -3.5102 -3.0125 -3.0125 -2.8949 -2.8949 -2.7950 -2.7950 -0.2954 -0.2954 0.6785 0.6785 1.3945 1.3945 1.9130 1.9130 2.4919 2.4919 2.7469 2.7469 8.0012 8.0012 10.9851 10.9851 11.2459 11.2459 12.3026 12.3026 k = 0.7242-0.1462-0.5168 ( 2650 PWs) bands (ev): -10.1559 -10.1559 -10.1193 -10.1193 -3.6486 -3.6486 -3.5133 -3.5133 -3.0172 -3.0172 -2.8995 -2.8995 -2.7972 -2.7972 -0.2836 -0.2836 0.7077 0.7077 1.4291 1.4291 1.9489 1.9489 2.4776 2.4776 2.7508 2.7508 7.9950 7.9950 10.9964 10.9964 11.2467 11.2467 12.2938 12.2938 k = 0.7181-0.1378-0.5001 ( 2646 PWs) bands (ev): -10.1663 -10.1663 -10.1223 -10.1223 -3.6531 -3.6531 -3.5170 -3.5170 -3.0217 -3.0217 -2.9041 -2.9041 -2.7998 -2.7998 -0.2698 -0.2698 0.7404 0.7404 1.4639 1.4639 1.9836 1.9836 2.4623 2.4623 2.7549 2.7549 7.9898 7.9898 11.0082 11.0082 11.2495 11.2495 12.2829 12.2829 k = 0.7121-0.1295-0.4835 ( 2644 PWs) bands (ev): -10.1773 -10.1773 -10.1254 -10.1254 -3.6575 -3.6575 -3.5211 -3.5211 -3.0262 -3.0262 -2.9087 -2.9087 -2.8029 -2.8029 -0.2542 -0.2542 0.7765 0.7765 1.4988 1.4988 2.0171 2.0171 2.4461 2.4461 2.7593 2.7593 7.9856 7.9856 11.0198 11.0198 11.2542 11.2542 12.2678 12.2678 k = 0.7060-0.1211-0.4668 ( 2642 PWs) bands (ev): -10.1887 -10.1887 -10.1285 -10.1285 -3.6618 -3.6618 -3.5257 -3.5257 -3.0307 -3.0307 -2.9133 -2.9133 -2.8064 -2.8064 -0.2368 -0.2368 0.8158 0.8158 1.5335 1.5335 2.0492 2.0492 2.4292 2.4292 2.7640 2.7640 7.9822 7.9822 11.0304 11.0304 11.2607 11.2607 12.2469 12.2469 k = 0.7000-0.1128-0.4501 ( 2648 PWs) bands (ev): -10.2007 -10.2007 -10.1317 -10.1317 -3.6660 -3.6660 -3.5308 -3.5308 -3.0351 -3.0351 -2.9177 -2.9177 -2.8103 -2.8103 -0.2175 -0.2175 0.8582 0.8582 1.5680 1.5680 2.0797 2.0797 2.4118 2.4118 2.7691 2.7691 7.9795 7.9795 11.0388 11.0388 11.2685 11.2685 12.2200 12.2200 k = 0.6939-0.1045-0.4334 ( 2650 PWs) bands (ev): -10.2130 -10.2130 -10.1349 -10.1349 -3.6701 -3.6701 -3.5362 -3.5362 -3.0396 -3.0396 -2.9220 -2.9220 -2.8144 -2.8144 -0.1965 -0.1965 0.9034 0.9034 1.6021 1.6021 2.1084 2.1084 2.3944 2.3944 2.7747 2.7747 7.9773 7.9773 11.0439 11.0439 11.2775 11.2775 12.1893 12.1893 k = 0.6878-0.0961-0.4167 ( 2646 PWs) bands (ev): -10.2257 -10.2257 -10.1382 -10.1382 -3.6741 -3.6741 -3.5419 -3.5419 -3.0440 -3.0440 -2.9259 -2.9259 -2.8188 -2.8188 -0.1737 -0.1737 0.9513 0.9513 1.6358 1.6358 2.1346 2.1346 2.3776 2.3776 2.7806 2.7806 7.9753 7.9753 11.0443 11.0443 11.2872 11.2872 12.1585 12.1585 k = 0.6818-0.0878-0.4000 ( 2640 PWs) bands (ev): -10.2388 -10.2388 -10.1415 -10.1415 -3.6780 -3.6780 -3.5479 -3.5479 -3.0485 -3.0485 -2.9296 -2.9296 -2.8233 -2.8233 -0.1494 -0.1494 1.0016 1.0016 1.6688 1.6688 2.1576 2.1576 2.3624 2.3624 2.7870 2.7870 7.9734 7.9734 11.0380 11.0380 11.2976 11.2976 12.1314 12.1314 k = 0.6757-0.0794-0.3834 ( 2644 PWs) bands (ev): -10.2521 -10.2521 -10.1448 -10.1448 -3.6820 -3.6820 -3.5542 -3.5542 -3.0531 -3.0531 -2.9330 -2.9330 -2.8281 -2.8281 -0.1235 -0.1235 1.0540 1.0540 1.7011 1.7011 2.1759 2.1759 2.3505 2.3505 2.7938 2.7938 7.9714 7.9714 11.0233 11.0233 11.3088 11.3088 12.1114 12.1114 k = 0.6697-0.0711-0.3667 ( 2648 PWs) bands (ev): -10.2656 -10.2656 -10.1481 -10.1481 -3.6859 -3.6859 -3.5606 -3.5606 -3.0579 -3.0579 -2.9359 -2.9359 -2.8329 -2.8329 -0.0962 -0.0962 1.1082 1.1082 1.7327 1.7327 2.1874 2.1874 2.3441 2.3441 2.8010 2.8010 7.9690 7.9690 10.9985 10.9985 11.3215 11.3215 12.1009 12.1009 k = 0.6636-0.0628-0.3500 ( 2650 PWs) bands (ev): -10.2792 -10.2792 -10.1514 -10.1514 -3.6898 -3.6898 -3.5672 -3.5672 -3.0629 -3.0629 -2.9385 -2.9385 -2.8378 -2.8378 -0.0675 -0.0675 1.1640 1.1640 1.7636 1.7636 2.1903 2.1903 2.3453 2.3453 2.8086 2.8086 7.9659 7.9659 10.9626 10.9626 11.3363 11.3363 12.1009 12.1009 k = 0.6575-0.0544-0.3333 ( 2644 PWs) bands (ev): -10.2930 -10.2930 -10.1548 -10.1548 -3.6937 -3.6937 -3.5738 -3.5738 -3.0679 -3.0679 -2.9406 -2.9406 -2.8426 -2.8426 -0.0377 -0.0377 1.2208 1.2208 1.7936 1.7936 2.1848 2.1848 2.3541 2.3541 2.8166 2.8166 7.9620 7.9620 10.9158 10.9158 11.3539 11.3539 12.1115 12.1115 k = 0.6515-0.0461-0.3166 ( 2642 PWs) bands (ev): -10.3068 -10.3068 -10.1581 -10.1581 -3.6976 -3.6976 -3.5804 -3.5804 -3.0731 -3.0731 -2.9423 -2.9423 -2.8473 -2.8473 -0.0068 -0.0068 1.2784 1.2784 1.8227 1.8227 2.1732 2.1732 2.3686 2.3686 2.8249 2.8249 7.9570 7.9570 10.8588 10.8588 11.3745 11.3745 12.1314 12.1314 k = 0.6454-0.0377-0.3000 ( 2650 PWs) bands (ev): -10.3206 -10.3206 -10.1614 -10.1614 -3.7017 -3.7017 -3.5871 -3.5871 -3.0787 -3.0787 -2.9437 -2.9437 -2.8522 -2.8522 0.0250 0.0250 1.3362 1.3362 1.8510 1.8510 2.1580 2.1580 2.3866 2.3866 2.8334 2.8334 7.9508 7.9508 10.7932 10.7932 11.3984 11.3984 12.1594 12.1594 k = 0.6394-0.0294-0.2833 ( 2650 PWs) bands (ev): -10.3344 -10.3344 -10.1646 -10.1646 -3.7057 -3.7057 -3.5936 -3.5936 -3.0843 -3.0843 -2.9446 -2.9446 -2.8568 -2.8568 0.0576 0.0576 1.3937 1.3937 1.8785 1.8785 2.1411 2.1411 2.4067 2.4067 2.8420 2.8420 7.9430 7.9430 10.7204 10.7204 11.4256 11.4256 12.1936 12.1936 k = 0.6333-0.0211-0.2666 ( 2644 PWs) bands (ev): -10.3480 -10.3480 -10.1678 -10.1678 -3.7098 -3.7098 -3.5999 -3.5999 -3.0900 -3.0900 -2.9451 -2.9451 -2.8611 -2.8611 0.0908 0.0908 1.4502 1.4502 1.9052 1.9052 2.1240 2.1240 2.4280 2.4280 2.8508 2.8508 7.9337 7.9337 10.6422 10.6422 11.4561 11.4561 12.2322 12.2322 k = 0.6272-0.0127-0.2499 ( 2644 PWs) bands (ev): -10.3614 -10.3614 -10.1710 -10.1710 -3.7139 -3.7139 -3.6060 -3.6060 -3.0959 -3.0959 -2.9452 -2.9452 -2.8653 -2.8653 0.1243 0.1243 1.5049 1.5049 1.9311 1.9311 2.1077 2.1077 2.4502 2.4502 2.8596 2.8596 7.9226 7.9226 10.5597 10.5597 11.4899 11.4899 12.2735 12.2735 k = 0.6212-0.0044-0.2332 ( 2646 PWs) bands (ev): -10.3746 -10.3746 -10.1741 -10.1741 -3.7182 -3.7182 -3.6120 -3.6120 -3.1018 -3.1018 -2.9452 -2.9452 -2.8693 -2.8693 0.1580 0.1580 1.5568 1.5568 1.9561 1.9561 2.0933 2.0933 2.4730 2.4730 2.8683 2.8683 7.9098 7.9098 10.4743 10.4743 11.5268 11.5268 12.3158 12.3158 k = 0.6151 0.0040-0.2166 ( 2646 PWs) bands (ev): -10.3875 -10.3875 -10.1771 -10.1771 -3.7224 -3.7224 -3.6178 -3.6178 -3.1078 -3.1078 -2.9448 -2.9448 -2.8731 -2.8731 0.1917 0.1917 1.6047 1.6047 1.9801 1.9801 2.0821 2.0821 2.4965 2.4965 2.8768 2.8768 7.8952 7.8952 10.3869 10.3869 11.5668 11.5668 12.3574 12.3574 k = 0.6091 0.0123-0.1999 ( 2652 PWs) bands (ev): -10.4001 -10.4001 -10.1800 -10.1800 -3.7267 -3.7267 -3.6233 -3.6233 -3.1138 -3.1138 -2.9442 -2.9442 -2.8768 -2.8768 0.2253 0.2253 1.6473 1.6473 2.0028 2.0028 2.0755 2.0755 2.5207 2.5207 2.8850 2.8850 7.8789 7.8789 10.2985 10.2985 11.6096 11.6096 12.3968 12.3968 k = 0.6030 0.0206-0.1832 ( 2648 PWs) bands (ev): -10.4123 -10.4123 -10.1829 -10.1829 -3.7309 -3.7309 -3.6284 -3.6284 -3.1197 -3.1197 -2.9434 -2.9434 -2.8800 -2.8800 0.2584 0.2584 1.6829 1.6829 2.0234 2.0234 2.0758 2.0758 2.5458 2.5458 2.8930 2.8930 7.8609 7.8609 10.2099 10.2099 11.6550 11.6550 12.4324 12.4324 k = 0.5969 0.0290-0.1665 ( 2658 PWs) bands (ev): -10.4241 -10.4241 -10.1856 -10.1856 -3.7353 -3.7353 -3.6333 -3.6333 -3.1256 -3.1256 -2.9426 -2.9426 -2.8832 -2.8832 0.2908 0.2908 1.7103 1.7103 2.0408 2.0408 2.0847 2.0847 2.5718 2.5718 2.9005 2.9005 7.8415 7.8415 10.1217 10.1217 11.7028 11.7028 12.4628 12.4628 k = 0.5909 0.0373-0.1498 ( 2658 PWs) bands (ev): -10.4354 -10.4354 -10.1882 -10.1882 -3.7395 -3.7395 -3.6379 -3.6379 -3.1313 -3.1313 -2.9415 -2.9415 -2.8860 -2.8860 0.3225 0.3225 1.7289 1.7289 2.0564 2.0564 2.1015 2.1015 2.5989 2.5989 2.9075 2.9075 7.8209 7.8209 10.0346 10.0346 11.7524 11.7524 12.4871 12.4871 k = 0.5848 0.0457-0.1331 ( 2658 PWs) bands (ev): -10.4462 -10.4462 -10.1908 -10.1908 -3.7436 -3.7436 -3.6421 -3.6421 -3.1368 -3.1368 -2.9404 -2.9404 -2.8885 -2.8885 0.3531 0.3531 1.7392 1.7392 2.0724 2.0724 2.1228 2.1228 2.6271 2.6271 2.9140 2.9140 7.7992 7.7992 9.9494 9.9494 11.8034 11.8034 12.5047 12.5047 k = 0.5788 0.0540-0.1165 ( 2662 PWs) bands (ev): -10.4564 -10.4564 -10.1931 -10.1931 -3.7476 -3.7476 -3.6461 -3.6461 -3.1422 -3.1422 -2.9393 -2.9393 -2.8909 -2.8909 0.3825 0.3825 1.7427 1.7427 2.0899 2.0899 2.1461 2.1461 2.6563 2.6563 2.9199 2.9199 7.7768 7.7768 9.8665 9.8665 11.8552 11.8552 12.5158 12.5158 k = 0.5727 0.0624-0.0998 ( 2662 PWs) bands (ev): -10.4661 -10.4661 -10.1954 -10.1954 -3.7515 -3.7515 -3.6497 -3.6497 -3.1472 -3.1472 -2.9382 -2.9382 -2.8929 -2.8929 0.4105 0.4105 1.7411 1.7411 2.1081 2.1081 2.1700 2.1700 2.6864 2.6864 2.9252 2.9252 7.7541 7.7541 9.7867 9.7867 11.9071 11.9071 12.5209 12.5209 k = 0.5667 0.0707-0.0831 ( 2662 PWs) bands (ev): -10.4751 -10.4751 -10.1975 -10.1975 -3.7551 -3.7551 -3.6530 -3.6530 -3.1519 -3.1519 -2.9371 -2.9371 -2.8947 -2.8947 0.4369 0.4369 1.7362 1.7362 2.1263 2.1263 2.1936 2.1936 2.7171 2.7171 2.9299 2.9299 7.7313 7.7313 9.7105 9.7105 11.9581 11.9581 12.5213 12.5213 k = 0.5606 0.0790-0.0664 ( 2662 PWs) bands (ev): -10.4834 -10.4834 -10.1994 -10.1994 -3.7586 -3.7586 -3.6560 -3.6560 -3.1564 -3.1564 -2.9361 -2.9361 -2.8963 -2.8963 0.4615 0.4615 1.7293 1.7293 2.1438 2.1438 2.2161 2.2161 2.7478 2.7478 2.9341 2.9341 7.7089 7.7089 9.6385 9.6385 12.0075 12.0075 12.5184 12.5184 k = 0.5545 0.0874-0.0497 ( 2658 PWs) bands (ev): -10.4910 -10.4910 -10.2012 -10.2012 -3.7618 -3.7618 -3.6587 -3.6587 -3.1605 -3.1605 -2.9351 -2.9351 -2.8976 -2.8976 0.4843 0.4843 1.7213 1.7213 2.1603 2.1603 2.2371 2.2371 2.7781 2.7781 2.9378 2.9378 7.6872 7.6872 9.5712 9.5712 12.0539 12.0539 12.5140 12.5140 k = 0.5485 0.0957-0.0331 ( 2656 PWs) bands (ev): -10.4979 -10.4979 -10.2028 -10.2028 -3.7648 -3.7648 -3.6610 -3.6610 -3.1642 -3.1642 -2.9343 -2.9343 -2.8987 -2.8987 0.5050 0.5050 1.7130 1.7130 2.1755 2.1755 2.2562 2.2562 2.8071 2.8071 2.9411 2.9411 7.6665 7.6665 9.5093 9.5093 12.0963 12.0963 12.5095 12.5095 k = 0.5424 0.1041-0.0164 ( 2656 PWs) bands (ev): -10.5040 -10.5040 -10.2042 -10.2042 -3.7675 -3.7675 -3.6631 -3.6631 -3.1675 -3.1675 -2.9335 -2.9335 -2.8996 -2.8996 0.5235 0.5235 1.7049 1.7049 2.1892 2.1892 2.2733 2.2733 2.8343 2.8343 2.9441 2.9441 7.6474 7.6474 9.4531 9.4531 12.1335 12.1335 12.5065 12.5065 k = 0.5364 0.1124 0.0003 ( 2662 PWs) bands (ev): -10.5094 -10.5094 -10.2055 -10.2055 -3.7699 -3.7699 -3.6650 -3.6650 -3.1705 -3.1705 -2.9329 -2.9329 -2.9004 -2.9004 0.5397 0.5397 1.6973 1.6973 2.2012 2.2012 2.2882 2.2882 2.8587 2.8587 2.9472 2.9472 7.6299 7.6299 9.4034 9.4034 12.1646 12.1646 12.5058 12.5058 k = 0.5303 0.1207 0.0170 ( 2662 PWs) bands (ev): -10.5140 -10.5140 -10.2065 -10.2065 -3.7719 -3.7719 -3.6665 -3.6665 -3.1730 -3.1730 -2.9324 -2.9324 -2.9010 -2.9010 0.5536 0.5536 1.6906 1.6906 2.2116 2.2116 2.3009 2.3009 2.8795 2.8795 2.9506 2.9506 7.6146 7.6146 9.3604 9.3604 12.1889 12.1889 12.5079 12.5079 k = 0.5242 0.1291 0.0337 ( 2666 PWs) bands (ev): -10.5178 -10.5178 -10.2074 -10.2074 -3.7737 -3.7737 -3.6677 -3.6677 -3.1751 -3.1751 -2.9320 -2.9320 -2.9015 -2.9015 0.5651 0.5651 1.6848 1.6848 2.2201 2.2201 2.3114 2.3114 2.8959 2.8959 2.9546 2.9546 7.6017 7.6017 9.3246 9.3246 12.2067 12.2067 12.5124 12.5124 k = 0.5182 0.1374 0.0503 ( 2668 PWs) bands (ev): -10.5207 -10.5207 -10.2081 -10.2081 -3.7750 -3.7750 -3.6687 -3.6687 -3.1767 -3.1767 -2.9317 -2.9317 -2.9019 -2.9019 0.5741 0.5741 1.6802 1.6802 2.2268 2.2268 2.3195 2.3195 2.9075 2.9075 2.9593 2.9593 7.5914 7.5914 9.2964 9.2964 12.2187 12.2187 12.5182 12.5182 k = 0.5121 0.1458 0.0670 ( 2668 PWs) bands (ev): -10.5228 -10.5228 -10.2086 -10.2086 -3.7760 -3.7760 -3.6694 -3.6694 -3.1779 -3.1779 -2.9314 -2.9314 -2.9021 -2.9021 0.5805 0.5805 1.6769 1.6769 2.2316 2.2316 2.3254 2.3254 2.9148 2.9148 2.9640 2.9640 7.5839 7.5839 9.2761 9.2761 12.2262 12.2262 12.5237 12.5237 k = 0.5061 0.1541 0.0837 ( 2666 PWs) bands (ev): -10.5241 -10.5241 -10.2089 -10.2089 -3.7765 -3.7765 -3.6698 -3.6698 -3.1786 -3.1786 -2.9313 -2.9313 -2.9022 -2.9022 0.5844 0.5844 1.6748 1.6748 2.2345 2.2345 2.3289 2.3289 2.9186 2.9186 2.9674 2.9674 7.5793 7.5793 9.2638 9.2638 12.2302 12.2302 12.5277 12.5277 k = 0.5000 0.1624 0.1004 ( 2658 PWs) bands (ev): -10.5245 -10.5245 -10.2090 -10.2090 -3.7766 -3.7766 -3.6699 -3.6699 -3.1787 -3.1787 -2.9312 -2.9312 -2.9023 -2.9023 0.5857 0.5857 1.6741 1.6741 2.2355 2.2355 2.3301 2.3301 2.9198 2.9198 2.9687 2.9687 7.5778 7.5778 9.2597 9.2597 12.2314 12.2314 12.5291 12.5291 k = 0.5000 0.1624 0.1004 ( 2658 PWs) bands (ev): -10.5245 -10.5245 -10.2090 -10.2090 -3.7766 -3.7766 -3.6699 -3.6699 -3.1787 -3.1787 -2.9312 -2.9312 -2.9023 -2.9023 0.5857 0.5857 1.6741 1.6741 2.2355 2.2355 2.3301 2.3301 2.9198 2.9198 2.9687 2.9687 7.5778 7.5778 9.2597 9.2597 12.2314 12.2314 12.5291 12.5291 k = 0.4815 0.1564 0.0967 ( 2670 PWs) bands (ev): -10.5256 -10.5256 -10.2078 -10.2078 -3.7767 -3.7767 -3.6700 -3.6700 -3.1789 -3.1789 -2.9313 -2.9313 -2.9024 -2.9024 0.5820 0.5820 1.6794 1.6794 2.2359 2.2359 2.3305 2.3305 2.9194 2.9194 2.9683 2.9683 7.5738 7.5738 9.2599 9.2599 12.2302 12.2302 12.5277 12.5277 k = 0.4630 0.1504 0.0930 ( 2676 PWs) bands (ev): -10.5286 -10.5286 -10.2044 -10.2044 -3.7768 -3.7768 -3.6703 -3.6703 -3.1792 -3.1792 -2.9313 -2.9313 -2.9026 -2.9026 0.5711 0.5711 1.6948 1.6948 2.2372 2.2372 2.3316 2.3316 2.9183 2.9183 2.9673 2.9673 7.5617 7.5617 9.2607 9.2607 12.2267 12.2267 12.5237 12.5237 k = 0.4444 0.1444 0.0892 ( 2682 PWs) bands (ev): -10.5336 -10.5336 -10.1988 -10.1988 -3.7768 -3.7768 -3.6707 -3.6707 -3.1796 -3.1796 -2.9315 -2.9315 -2.9030 -2.9030 0.5537 0.5537 1.7196 1.7196 2.2394 2.2394 2.3335 2.3335 2.9166 2.9166 2.9656 2.9656 7.5418 7.5418 9.2617 9.2617 12.2209 12.2209 12.5171 12.5171 k = 0.4259 0.1384 0.0855 ( 2682 PWs) bands (ev): -10.5402 -10.5402 -10.1913 -10.1913 -3.7769 -3.7769 -3.6711 -3.6711 -3.1801 -3.1801 -2.9315 -2.9315 -2.9035 -2.9035 0.5308 0.5308 1.7529 1.7529 2.2425 2.2425 2.3361 2.3361 2.9142 2.9142 2.9633 2.9633 7.5146 7.5146 9.2630 9.2630 12.2129 12.2129 12.5081 12.5081 k = 0.4074 0.1324 0.0818 ( 2679 PWs) bands (ev): -10.5481 -10.5481 -10.1823 -10.1823 -3.7769 -3.7769 -3.6717 -3.6717 -3.1807 -3.1807 -2.9315 -2.9315 -2.9041 -2.9041 0.5035 0.5035 1.7933 1.7933 2.2464 2.2464 2.3394 2.3394 2.9112 2.9112 2.9603 2.9603 7.4805 7.4805 9.2643 9.2643 12.2029 12.2029 12.4969 12.4969 k = 0.3889 0.1263 0.0781 ( 2679 PWs) bands (ev): -10.5570 -10.5570 -10.1720 -10.1720 -3.7770 -3.7770 -3.6723 -3.6723 -3.1814 -3.1814 -2.9316 -2.9316 -2.9048 -2.9048 0.4729 0.4729 1.8397 1.8397 2.2513 2.2513 2.3434 2.3434 2.9075 2.9075 2.9567 2.9567 7.4401 7.4401 9.2655 9.2655 12.1912 12.1912 12.4836 12.4836 k = 0.3704 0.1203 0.0744 ( 2682 PWs) bands (ev): -10.5668 -10.5668 -10.1608 -10.1608 -3.7771 -3.7771 -3.6731 -3.6731 -3.1824 -3.1824 -2.9317 -2.9317 -2.9056 -2.9056 0.4400 0.4400 1.8907 1.8907 2.2572 2.2572 2.3481 2.3481 2.9032 2.9032 2.9525 2.9525 7.3942 7.3942 9.2663 9.2663 12.1778 12.1778 12.4686 12.4686 k = 0.3519 0.1143 0.0706 ( 2676 PWs) bands (ev): -10.5771 -10.5771 -10.1488 -10.1488 -3.7771 -3.7771 -3.6740 -3.6740 -3.1833 -3.1833 -2.9318 -2.9318 -2.9064 -2.9064 0.4057 0.4057 1.9452 1.9452 2.2642 2.2642 2.3533 2.3533 2.8984 2.8984 2.9478 2.9478 7.3434 7.3434 9.2666 9.2666 12.1630 12.1630 12.4521 12.4521 k = 0.3333 0.1083 0.0669 ( 2664 PWs) bands (ev): -10.5877 -10.5877 -10.1363 -10.1363 -3.7771 -3.7771 -3.6748 -3.6748 -3.1843 -3.1843 -2.9317 -2.9317 -2.9073 -2.9073 0.3708 0.3708 2.0020 2.0020 2.2726 2.2726 2.3592 2.3592 2.8930 2.8930 2.9425 2.9425 7.2886 7.2886 9.2662 9.2662 12.1472 12.1472 12.4344 12.4344 k = 0.3148 0.1023 0.0632 ( 2661 PWs) bands (ev): -10.5984 -10.5984 -10.1236 -10.1236 -3.7772 -3.7772 -3.6757 -3.6757 -3.1855 -3.1855 -2.9319 -2.9319 -2.9083 -2.9083 0.3357 0.3357 2.0597 2.0597 2.2829 2.2829 2.3656 2.3656 2.8872 2.8872 2.9367 2.9367 7.2303 7.2303 9.2652 9.2652 12.1305 12.1305 12.4158 12.4158 k = 0.2963 0.0963 0.0595 ( 2649 PWs) bands (ev): -10.6091 -10.6091 -10.1108 -10.1108 -3.7772 -3.7772 -3.6768 -3.6768 -3.1866 -3.1866 -2.9319 -2.9319 -2.9092 -2.9092 0.3011 0.3011 2.1165 2.1165 2.2960 2.2960 2.3725 2.3725 2.8809 2.8809 2.9305 2.9305 7.1695 7.1695 9.2634 9.2634 12.1133 12.1133 12.3966 12.3966 k = 0.2778 0.0902 0.0558 ( 2646 PWs) bands (ev): -10.6196 -10.6196 -10.0980 -10.0980 -3.7773 -3.7773 -3.6779 -3.6779 -3.1880 -3.1880 -2.9319 -2.9319 -2.9103 -2.9103 0.2674 0.2674 2.1694 2.1694 2.3142 2.3142 2.3797 2.3797 2.8742 2.8742 2.9239 2.9239 7.1069 7.1069 9.2609 9.2609 12.0957 12.0957 12.3771 12.3771 k = 0.2593 0.0842 0.0521 ( 2649 PWs) bands (ev): -10.6299 -10.6299 -10.0855 -10.0855 -3.7774 -3.7774 -3.6791 -3.6791 -3.1893 -3.1893 -2.9321 -2.9321 -2.9114 -2.9114 0.2348 0.2348 2.2140 2.2140 2.3411 2.3411 2.3873 2.3873 2.8672 2.8672 2.9169 2.9169 7.0433 7.0433 9.2577 9.2577 12.0780 12.0780 12.3575 12.3575 k = 0.2407 0.0782 0.0483 ( 2649 PWs) bands (ev): -10.6398 -10.6398 -10.0734 -10.0734 -3.7776 -3.7776 -3.6803 -3.6803 -3.1907 -3.1907 -2.9322 -2.9322 -2.9125 -2.9125 0.2038 0.2038 2.2468 2.2468 2.3797 2.3797 2.3952 2.3952 2.8600 2.8600 2.9097 2.9097 6.9794 6.9794 9.2539 9.2539 12.0605 12.0605 12.3382 12.3382 k = 0.2222 0.0722 0.0446 ( 2637 PWs) bands (ev): -10.6492 -10.6492 -10.0617 -10.0617 -3.7776 -3.7776 -3.6813 -3.6813 -3.1920 -3.1920 -2.9322 -2.9322 -2.9135 -2.9135 0.1744 0.1744 2.2691 2.2691 2.4033 2.4033 2.4278 2.4278 2.8527 2.8527 2.9023 2.9023 6.9159 6.9159 9.2496 9.2496 12.0434 12.0434 12.3194 12.3194 k = 0.2037 0.0662 0.0409 ( 2631 PWs) bands (ev): -10.6581 -10.6581 -10.0507 -10.0507 -3.7777 -3.7777 -3.6825 -3.6825 -3.1934 -3.1934 -2.9322 -2.9322 -2.9146 -2.9146 0.1468 0.1468 2.2852 2.2852 2.4114 2.4114 2.4804 2.4804 2.8453 2.8453 2.8949 2.8949 6.8536 6.8536 9.2450 9.2450 12.0270 12.0270 12.3013 12.3013 k = 0.1852 0.0602 0.0372 ( 2631 PWs) bands (ev): -10.6664 -10.6664 -10.0403 -10.0403 -3.7778 -3.7778 -3.6836 -3.6836 -3.1947 -3.1947 -2.9324 -2.9324 -2.9156 -2.9156 0.1213 0.1213 2.2979 2.2979 2.4195 2.4195 2.5341 2.5341 2.8379 2.8379 2.8874 2.8874 6.7933 6.7933 9.2402 9.2402 12.0113 12.0113 12.2841 12.2841 k = 0.1667 0.0541 0.0335 ( 2625 PWs) bands (ev): -10.6740 -10.6740 -10.0306 -10.0306 -3.7778 -3.7778 -3.6847 -3.6847 -3.1959 -3.1959 -2.9324 -2.9324 -2.9165 -2.9165 0.0980 0.0980 2.3087 2.3087 2.4275 2.4275 2.5865 2.5865 2.8307 2.8307 2.8801 2.8801 6.7357 6.7357 9.2352 9.2352 11.9965 11.9965 12.2680 12.2680 k = 0.1481 0.0481 0.0297 ( 2631 PWs) bands (ev): -10.6810 -10.6810 -10.0218 -10.0218 -3.7779 -3.7779 -3.6858 -3.6858 -3.1971 -3.1971 -2.9327 -2.9327 -2.9175 -2.9175 0.0769 0.0769 2.3183 2.3183 2.4351 2.4351 2.6364 2.6364 2.8238 2.8238 2.8729 2.8729 6.6816 6.6816 9.2304 9.2304 11.9829 11.9829 12.2531 12.2531 k = 0.1296 0.0421 0.0260 ( 2631 PWs) bands (ev): -10.6872 -10.6872 -10.0138 -10.0138 -3.7780 -3.7780 -3.6867 -3.6867 -3.1982 -3.1982 -2.9328 -2.9328 -2.9183 -2.9183 0.0581 0.0581 2.3268 2.3268 2.4424 2.4424 2.6826 2.6826 2.8172 2.8172 2.8662 2.8662 6.6316 6.6316 9.2258 9.2258 11.9706 11.9706 12.2397 12.2397 k = 0.1111 0.0361 0.0223 ( 2636 PWs) bands (ev): -10.6927 -10.6927 -10.0068 -10.0068 -3.7781 -3.7781 -3.6876 -3.6876 -3.1992 -3.1992 -2.9330 -2.9330 -2.9191 -2.9191 0.0417 0.0417 2.3343 2.3343 2.4491 2.4491 2.7244 2.7244 2.8113 2.8113 2.8599 2.8599 6.5865 6.5865 9.2215 9.2215 11.9597 11.9597 12.2278 12.2278 k = 0.0926 0.0301 0.0186 ( 2636 PWs) bands (ev): -10.6973 -10.6973 -10.0008 -10.0008 -3.7782 -3.7782 -3.6884 -3.6884 -3.2001 -3.2001 -2.9330 -2.9330 -2.9197 -2.9197 0.0278 0.0278 2.3408 2.3408 2.4551 2.4551 2.7608 2.7608 2.8063 2.8063 2.8543 2.8543 6.5471 6.5471 9.2176 9.2176 11.9503 11.9503 12.2175 12.2175 k = 0.0741 0.0241 0.0149 ( 2639 PWs) bands (ev): -10.7012 -10.7012 -9.9958 -9.9958 -3.7783 -3.7783 -3.6891 -3.6891 -3.2009 -3.2009 -2.9331 -2.9331 -2.9203 -2.9203 0.0163 0.0163 2.3463 2.3463 2.4603 2.4603 2.7892 2.7892 2.8044 2.8044 2.8495 2.8495 6.5138 6.5138 9.2143 9.2143 11.9424 11.9424 12.2090 12.2090 k = 0.0556 0.0180 0.0112 ( 2636 PWs) bands (ev): -10.7042 -10.7042 -9.9919 -9.9919 -3.7783 -3.7783 -3.6895 -3.6895 -3.2014 -3.2014 -2.9331 -2.9331 -2.9207 -2.9207 0.0074 0.0074 2.3507 2.3507 2.4645 2.4645 2.7951 2.7951 2.8195 2.8195 2.8455 2.8455 6.4873 6.4873 9.2117 9.2117 11.9363 11.9363 12.2023 12.2023 k = 0.0370 0.0120 0.0074 ( 2636 PWs) bands (ev): -10.7063 -10.7063 -9.9891 -9.9891 -3.7783 -3.7783 -3.6899 -3.6899 -3.2019 -3.2019 -2.9332 -2.9332 -2.9210 -2.9210 0.0009 0.0009 2.3539 2.3539 2.4676 2.4676 2.7932 2.7932 2.8367 2.8367 2.8426 2.8426 6.4680 6.4680 9.2097 9.2097 11.9318 11.9318 12.1975 12.1975 k = 0.0185 0.0060 0.0037 ( 2630 PWs) bands (ev): -10.7076 -10.7076 -9.9874 -9.9874 -3.7783 -3.7783 -3.6901 -3.6901 -3.2021 -3.2021 -2.9331 -2.9331 -2.9211 -2.9211 -0.0029 -0.0029 2.3558 2.3558 2.4695 2.4695 2.7917 2.7917 2.8409 2.8409 2.8474 2.8474 6.4563 6.4563 9.2085 9.2085 11.9292 11.9292 12.1946 12.1946 k = 0.0000 0.0000 0.0000 ( 2633 PWs) bands (ev): -10.7080 -10.7080 -9.9868 -9.9868 -3.7783 -3.7783 -3.6902 -3.6902 -3.2022 -3.2022 -2.9331 -2.9331 -2.9212 -2.9212 -0.0042 -0.0042 2.3565 2.3565 2.4701 2.4701 2.7912 2.7912 2.8403 2.8403 2.8511 2.8511 6.4523 6.4523 9.2081 9.2081 11.9283 11.9283 12.1936 12.1936 k = 0.0000 0.0000 0.0000 ( 2633 PWs) bands (ev): -10.7080 -10.7080 -9.9868 -9.9868 -3.7783 -3.7783 -3.6902 -3.6902 -3.2022 -3.2022 -2.9331 -2.9331 -2.9212 -2.9212 -0.0042 -0.0042 2.3565 2.3565 2.4701 2.4701 2.7912 2.7912 2.8403 2.8403 2.8511 2.8511 6.4523 6.4523 9.2081 9.2081 11.9283 11.9283 12.1936 12.1936 k = 0.0061-0.0083-0.0167 ( 2635 PWs) bands (ev): -10.7076 -10.7076 -9.9869 -9.9869 -3.7781 -3.7781 -3.6900 -3.6900 -3.2019 -3.2019 -2.9332 -2.9332 -2.9212 -2.9212 -0.0040 -0.0040 2.3543 2.3543 2.4676 2.4676 2.7876 2.7876 2.8332 2.8332 2.8591 2.8591 6.4565 6.4565 9.2120 9.2120 11.9256 11.9256 12.1906 12.1906 k = 0.0121-0.0167-0.0334 ( 2639 PWs) bands (ev): -10.7061 -10.7061 -9.9869 -9.9869 -3.7774 -3.7774 -3.6895 -3.6895 -3.2010 -3.2010 -2.9333 -2.9333 -2.9211 -2.9211 -0.0032 -0.0032 2.3475 2.3475 2.4604 2.4604 2.7762 2.7762 2.8251 2.8251 2.8704 2.8704 6.4689 6.4689 9.2237 9.2237 11.9170 11.9170 12.1828 12.1828 k = 0.0182-0.0250-0.0501 ( 2637 PWs) bands (ev): -10.7037 -10.7037 -9.9870 -9.9870 -3.7763 -3.7763 -3.6885 -3.6885 -3.1995 -3.1995 -2.9334 -2.9334 -2.9208 -2.9208 -0.0020 -0.0020 2.3354 2.3354 2.4492 2.4492 2.7579 2.7579 2.8194 2.8194 2.8810 2.8810 6.4895 6.4895 9.2431 9.2431 11.9001 11.9001 12.1734 12.1734 k = 0.0242-0.0334-0.0667 ( 2641 PWs) bands (ev): -10.7003 -10.7003 -9.9872 -9.9872 -3.7747 -3.7747 -3.6872 -3.6872 -3.1974 -3.1974 -2.9337 -2.9337 -2.9204 -2.9204 -0.0004 -0.0004 2.3174 2.3174 2.4352 2.4352 2.7345 2.7345 2.8148 2.8148 2.8905 2.8905 6.5178 6.5178 9.2699 9.2699 11.8724 11.8724 12.1666 12.1666 k = 0.0303-0.0417-0.0834 ( 2641 PWs) bands (ev): -10.6960 -10.6960 -9.9874 -9.9874 -3.7726 -3.7726 -3.6854 -3.6854 -3.1947 -3.1947 -2.9339 -2.9339 -2.9198 -2.9198 0.0018 0.0018 2.2928 2.2928 2.4193 2.4193 2.7074 2.7074 2.8099 2.8099 2.8991 2.8991 6.5534 6.5534 9.3039 9.3039 11.8322 11.8322 12.1656 12.1656 k = 0.0364-0.0501-0.1001 ( 2641 PWs) bands (ev): -10.6907 -10.6907 -9.9877 -9.9877 -3.7702 -3.7702 -3.6833 -3.6833 -3.1915 -3.1915 -2.9343 -2.9343 -2.9191 -2.9191 0.0043 0.0043 2.2614 2.2614 2.4017 2.4017 2.6776 2.6776 2.8041 2.8041 2.9068 2.9068 6.5958 6.5958 9.3448 9.3448 11.7800 11.7800 12.1718 12.1718 k = 0.0424-0.0584-0.1168 ( 2639 PWs) bands (ev): -10.6845 -10.6845 -9.9880 -9.9880 -3.7674 -3.7674 -3.6808 -3.6808 -3.1877 -3.1877 -2.9348 -2.9348 -2.9180 -2.9180 0.0074 0.0074 2.2237 2.2237 2.3820 2.3820 2.6462 2.6462 2.7970 2.7970 2.9139 2.9139 6.6445 6.6445 9.3923 9.3923 11.7179 11.7179 12.1847 12.1847 k = 0.0485-0.0667-0.1335 ( 2639 PWs) bands (ev): -10.6774 -10.6774 -9.9883 -9.9883 -3.7642 -3.7642 -3.6778 -3.6778 -3.1834 -3.1834 -2.9353 -2.9353 -2.9168 -2.9168 0.0108 0.0108 2.1806 2.1806 2.3594 2.3594 2.6140 2.6140 2.7885 2.7885 2.9206 2.9206 6.6987 6.6987 9.4458 9.4458 11.6486 11.6486 12.2034 12.2034 k = 0.0546-0.0751-0.1502 ( 2635 PWs) bands (ev): -10.6695 -10.6695 -9.9887 -9.9887 -3.7608 -3.7608 -3.6744 -3.6744 -3.1786 -3.1786 -2.9359 -2.9359 -2.9153 -2.9153 0.0146 0.0146 2.1329 2.1329 2.3329 2.3329 2.5822 2.5822 2.7785 2.7785 2.9270 2.9270 6.7579 6.7579 9.5050 9.5050 11.5742 11.5742 12.2268 12.2268 k = 0.0606-0.0834-0.1669 ( 2639 PWs) bands (ev): -10.6607 -10.6607 -9.9892 -9.9892 -3.7572 -3.7572 -3.6706 -3.6706 -3.1734 -3.1734 -2.9367 -2.9367 -2.9136 -2.9136 0.0187 0.0187 2.0814 2.0814 2.3014 2.3014 2.5516 2.5516 2.7668 2.7668 2.9332 2.9332 6.8213 6.8213 9.5695 9.5695 11.4967 11.4967 12.2539 12.2539 k = 0.0667-0.0918-0.1836 ( 2647 PWs) bands (ev): -10.6510 -10.6510 -9.9897 -9.9897 -3.7534 -3.7534 -3.6663 -3.6663 -3.1678 -3.1678 -2.9375 -2.9375 -2.9116 -2.9116 0.0232 0.0232 2.0270 2.0270 2.2645 2.2645 2.5228 2.5228 2.7534 2.7534 2.9394 2.9394 6.8883 6.8883 9.6386 9.6386 11.4179 11.4179 12.2840 12.2840 k = 0.0727-0.1001-0.2002 ( 2645 PWs) bands (ev): -10.6405 -10.6405 -9.9902 -9.9902 -3.7494 -3.7494 -3.6616 -3.6616 -3.1619 -3.1619 -2.9382 -2.9382 -2.9093 -2.9093 0.0279 0.0279 1.9704 1.9704 2.2220 2.2220 2.4961 2.4961 2.7385 2.7385 2.9456 2.9456 6.9581 6.9581 9.7119 9.7119 11.3389 11.3389 12.3162 12.3162 k = 0.0788-0.1085-0.2169 ( 2646 PWs) bands (ev): -10.6293 -10.6293 -9.9909 -9.9909 -3.7453 -3.7453 -3.6564 -3.6564 -3.1556 -3.1556 -2.9389 -2.9389 -2.9067 -2.9067 0.0329 0.0329 1.9120 1.9120 2.1746 2.1746 2.4712 2.4712 2.7220 2.7220 2.9519 2.9519 7.0301 7.0301 9.7890 9.7890 11.2610 11.2610 12.3499 12.3499 k = 0.0849-0.1168-0.2336 ( 2644 PWs) bands (ev): -10.6174 -10.6174 -9.9915 -9.9915 -3.7412 -3.7412 -3.6507 -3.6507 -3.1491 -3.1491 -2.9396 -2.9396 -2.9037 -2.9037 0.0380 0.0380 1.8526 1.8526 2.1228 2.1228 2.4476 2.4476 2.7040 2.7040 2.9583 2.9583 7.1037 7.1037 9.8693 9.8693 11.1851 11.1851 12.3843 12.3843 k = 0.0909-0.1252-0.2503 ( 2658 PWs) bands (ev): -10.6047 -10.6047 -9.9923 -9.9923 -3.7372 -3.7372 -3.6447 -3.6447 -3.1425 -3.1425 -2.9403 -2.9403 -2.9006 -2.9006 0.0433 0.0433 1.7925 1.7925 2.0676 2.0676 2.4247 2.4247 2.6846 2.6846 2.9648 2.9648 7.1782 7.1782 9.9524 9.9524 11.1121 11.1121 12.4185 12.4185 k = 0.0970-0.1335-0.2670 ( 2652 PWs) bands (ev): -10.5914 -10.5914 -9.9931 -9.9931 -3.7331 -3.7331 -3.6381 -3.6381 -3.1356 -3.1356 -2.9407 -2.9407 -2.8970 -2.8970 0.0486 0.0486 1.7323 1.7323 2.0098 2.0098 2.4020 2.4020 2.6638 2.6638 2.9714 2.9714 7.2529 7.2529 10.0377 10.0377 11.0426 11.0426 12.4519 12.4519 k = 0.1030-0.1418-0.2837 ( 2652 PWs) bands (ev): -10.5774 -10.5774 -9.9940 -9.9940 -3.7290 -3.7290 -3.6312 -3.6312 -3.1287 -3.1287 -2.9410 -2.9410 -2.8931 -2.8931 0.0538 0.0538 1.6724 1.6724 1.9500 1.9500 2.3792 2.3792 2.6418 2.6418 2.9781 2.9781 7.3273 7.3273 10.1248 10.1248 10.9775 10.9775 12.4836 12.4836 k = 0.1091-0.1502-0.3004 ( 2654 PWs) bands (ev): -10.5629 -10.5629 -9.9949 -9.9949 -3.7251 -3.7251 -3.6240 -3.6240 -3.1219 -3.1219 -2.9411 -2.9411 -2.8888 -2.8888 0.0589 0.0589 1.6132 1.6132 1.8889 1.8889 2.3558 2.3558 2.6187 2.6187 2.9848 2.9848 7.4007 7.4007 10.2130 10.2130 10.9175 10.9175 12.5127 12.5127 k = 0.1152-0.1585-0.3170 ( 2652 PWs) bands (ev): -10.5479 -10.5479 -9.9960 -9.9960 -3.7213 -3.7213 -3.6163 -3.6163 -3.1150 -3.1150 -2.9410 -2.9410 -2.8842 -2.8842 0.0638 0.0638 1.5550 1.5550 1.8270 1.8270 2.3317 2.3317 2.5945 2.5945 2.9915 2.9915 7.4727 7.4727 10.3016 10.3016 10.8635 10.8635 12.5386 12.5386 k = 0.1212-0.1669-0.3337 ( 2652 PWs) bands (ev): -10.5324 -10.5324 -9.9971 -9.9971 -3.7175 -3.7175 -3.6085 -3.6085 -3.1083 -3.1083 -2.9406 -2.9406 -2.8793 -2.8793 0.0684 0.0684 1.4982 1.4982 1.7649 1.7649 2.3066 2.3066 2.5695 2.5695 2.9981 2.9981 7.5428 7.5428 10.3894 10.3894 10.8166 10.8166 12.5607 12.5607 k = 0.1273-0.1752-0.3504 ( 2652 PWs) bands (ev): -10.5164 -10.5164 -9.9982 -9.9982 -3.7139 -3.7139 -3.6005 -3.6005 -3.1018 -3.1018 -2.9398 -2.9398 -2.8740 -2.8740 0.0725 0.0725 1.4430 1.4430 1.7029 1.7029 2.2805 2.2805 2.5436 2.5436 3.0045 3.0045 7.6103 7.6103 10.4740 10.4740 10.7795 10.7795 12.5785 12.5785 k = 0.1333-0.1836-0.3671 ( 2646 PWs) bands (ev): -10.5001 -10.5001 -9.9995 -9.9995 -3.7102 -3.7102 -3.5922 -3.5922 -3.0954 -3.0954 -2.9387 -2.9387 -2.8685 -2.8685 0.0760 0.0760 1.3898 1.3898 1.6416 1.6416 2.2532 2.2532 2.5172 2.5172 3.0107 3.0107 7.6750 7.6750 10.5488 10.5488 10.7586 10.7586 12.5919 12.5919 k = 0.1394-0.1919-0.3838 ( 2646 PWs) bands (ev): -10.4834 -10.4834 -10.0008 -10.0008 -3.7068 -3.7068 -3.5840 -3.5840 -3.0893 -3.0893 -2.9374 -2.9374 -2.8626 -2.8626 0.0788 0.0788 1.3387 1.3387 1.5811 1.5811 2.2247 2.2247 2.4904 2.4904 3.0164 3.0164 7.7363 7.7363 10.5971 10.5971 10.7706 10.7706 12.6010 12.6010 k = 0.1455-0.2002-0.4005 ( 2646 PWs) bands (ev): -10.4665 -10.4665 -10.0022 -10.0022 -3.7034 -3.7034 -3.5758 -3.5758 -3.0835 -3.0835 -2.9357 -2.9357 -2.8565 -2.8565 0.0808 0.0808 1.2900 1.2900 1.5219 1.5219 2.1950 2.1950 2.4634 2.4634 3.0218 3.0218 7.7940 7.7940 10.6089 10.6089 10.8253 10.8253 12.6059 12.6059 k = 0.1515-0.2086-0.4172 ( 2648 PWs) bands (ev): -10.4493 -10.4493 -10.0037 -10.0037 -3.7000 -3.7000 -3.5677 -3.5677 -3.0779 -3.0779 -2.9336 -2.9336 -2.8502 -2.8502 0.0819 0.0819 1.2439 1.2439 1.4644 1.4644 2.1641 2.1641 2.4363 2.4363 3.0266 3.0266 7.8479 7.8479 10.6039 10.6039 10.9028 10.9028 12.6073 12.6073 k = 0.1576-0.2169-0.4339 ( 2656 PWs) bands (ev): -10.4320 -10.4320 -10.0053 -10.0053 -3.6968 -3.6968 -3.5598 -3.5598 -3.0727 -3.0727 -2.9313 -2.9313 -2.8438 -2.8438 0.0818 0.0818 1.2005 1.2005 1.4086 1.4086 2.1318 2.1318 2.4094 2.4094 3.0308 3.0308 7.8978 7.8978 10.5970 10.5970 10.9878 10.9878 12.6055 12.6055 k = 0.1637-0.2253-0.4505 ( 2658 PWs) bands (ev): -10.4146 -10.4146 -10.0069 -10.0069 -3.6935 -3.6935 -3.5521 -3.5521 -3.0677 -3.0677 -2.9286 -2.9286 -2.8372 -2.8372 0.0806 0.0806 1.1600 1.1600 1.3550 1.3550 2.0984 2.0984 2.3829 2.3829 3.0343 3.0343 7.9435 7.9435 10.5931 10.5931 11.0753 11.0753 12.6014 12.6014 k = 0.1697-0.2336-0.4672 ( 2654 PWs) bands (ev): -10.3972 -10.3972 -10.0087 -10.0087 -3.6902 -3.6902 -3.5445 -3.5445 -3.0628 -3.0628 -2.9255 -2.9255 -2.8305 -2.8305 0.0780 0.0780 1.1223 1.1223 1.3039 1.3039 2.0637 2.0637 2.3571 2.3571 3.0369 3.0369 7.9851 7.9851 10.5936 10.5936 11.1630 11.1630 12.5954 12.5954 k = 0.1758-0.2420-0.4839 ( 2654 PWs) bands (ev): -10.3797 -10.3797 -10.0105 -10.0105 -3.6870 -3.6870 -3.5373 -3.5373 -3.0582 -3.0582 -2.9223 -2.9223 -2.8239 -2.8239 0.0741 0.0741 1.0875 1.0875 1.2554 1.2554 2.0278 2.0278 2.3322 2.3322 3.0387 3.0387 8.0226 8.0226 10.5990 10.5990 11.2501 11.2501 12.5881 12.5881 k = 0.1818-0.2503-0.5006 ( 2660 PWs) bands (ev): -10.3624 -10.3624 -10.0124 -10.0124 -3.6837 -3.6837 -3.5306 -3.5306 -3.0539 -3.0539 -2.9188 -2.9188 -2.8174 -2.8174 0.0688 0.0688 1.0556 1.0556 1.2098 1.2098 1.9908 1.9908 2.3085 2.3085 3.0395 3.0395 8.0562 8.0562 10.6090 10.6090 11.3359 11.3359 12.5801 12.5801 k = 0.1879-0.2587-0.5173 ( 2658 PWs) bands (ev): -10.3451 -10.3451 -10.0144 -10.0144 -3.6803 -3.6803 -3.5242 -3.5242 -3.0495 -3.0495 -2.9152 -2.9152 -2.8110 -2.8110 0.0621 0.0621 1.0264 1.0264 1.1673 1.1673 1.9526 1.9526 2.2863 2.2863 3.0393 3.0393 8.0861 8.0861 10.6234 10.6234 11.4199 11.4199 12.5716 12.5716 k = 0.1940-0.2670-0.5340 ( 2666 PWs) bands (ev): -10.3281 -10.3281 -10.0165 -10.0165 -3.6770 -3.6770 -3.5184 -3.5184 -3.0453 -3.0453 -2.9114 -2.9114 -2.8050 -2.8050 0.0540 0.0540 0.9999 0.9999 1.1281 1.1281 1.9133 1.9133 2.2658 2.2658 3.0380 3.0380 8.1127 8.1127 10.6417 10.6417 11.5017 11.5017 12.5629 12.5629 k = 0.2000-0.2753-0.5507 ( 2658 PWs) bands (ev): -10.3113 -10.3113 -10.0186 -10.0186 -3.6734 -3.6734 -3.5129 -3.5129 -3.0410 -3.0410 -2.9075 -2.9075 -2.7992 -2.7992 0.0447 0.0447 0.9757 0.9757 1.0925 1.0925 1.8730 1.8730 2.2473 2.2473 3.0356 3.0356 8.1360 8.1360 10.6634 10.6634 11.5809 11.5809 12.5541 12.5541 k = 0.2061-0.2837-0.5673 ( 2660 PWs) bands (ev): -10.2948 -10.2948 -10.0208 -10.0208 -3.6697 -3.6697 -3.5081 -3.5081 -3.0368 -3.0368 -2.9036 -2.9036 -2.7939 -2.7939 0.0341 0.0341 0.9539 0.9539 1.0605 1.0605 1.8318 1.8318 2.2310 2.2310 3.0319 3.0319 8.1566 8.1566 10.6878 10.6878 11.6569 11.6569 12.5454 12.5454 k = 0.2121-0.2920-0.5840 ( 2664 PWs) bands (ev): -10.2786 -10.2786 -10.0231 -10.0231 -3.6660 -3.6660 -3.5038 -3.5038 -3.0325 -3.0325 -2.8997 -2.8997 -2.7890 -2.7890 0.0225 0.0225 0.9340 0.9340 1.0322 1.0322 1.7896 1.7896 2.2172 2.2172 3.0271 3.0271 8.1747 8.1747 10.7144 10.7144 11.7296 11.7296 12.5366 12.5366 k = 0.2182-0.3004-0.6007 ( 2664 PWs) bands (ev): -10.2629 -10.2629 -10.0255 -10.0255 -3.6620 -3.6620 -3.5000 -3.5000 -3.0282 -3.0282 -2.8958 -2.8958 -2.7848 -2.7848 0.0100 0.0100 0.9159 0.9159 1.0079 1.0079 1.7466 1.7466 2.2060 2.2060 3.0209 3.0209 8.1905 8.1905 10.7424 10.7424 11.7983 11.7983 12.5276 12.5276 k = 0.2243-0.3087-0.6174 ( 2666 PWs) bands (ev): -10.2475 -10.2475 -10.0280 -10.0280 -3.6579 -3.6579 -3.4969 -3.4969 -3.0238 -3.0238 -2.8921 -2.8921 -2.7811 -2.7811 -0.0033 -0.0033 0.8994 0.8994 0.9875 0.9875 1.7027 1.7027 2.1977 2.1977 3.0135 3.0135 8.2045 8.2045 10.7714 10.7714 11.8628 11.8628 12.5184 12.5184 k = 0.2303-0.3171-0.6341 ( 2666 PWs) bands (ev): -10.2327 -10.2327 -10.0305 -10.0305 -3.6536 -3.6536 -3.4943 -3.4943 -3.0193 -3.0193 -2.8884 -2.8884 -2.7781 -2.7781 -0.0172 -0.0172 0.8845 0.8845 0.9712 0.9712 1.6582 1.6582 2.1925 2.1925 3.0048 3.0048 8.2168 8.2168 10.8007 10.8007 11.9224 11.9224 12.5089 12.5089 k = 0.2364-0.3254-0.6508 ( 2670 PWs) bands (ev): -10.2184 -10.2184 -10.0331 -10.0331 -3.6491 -3.6491 -3.4923 -3.4923 -3.0147 -3.0147 -2.8849 -2.8849 -2.7758 -2.7758 -0.0316 -0.0316 0.8708 0.8708 0.9588 0.9588 1.6130 1.6130 2.1903 2.1903 2.9949 2.9949 8.2277 8.2277 10.8297 10.8297 11.9768 11.9768 12.4992 12.4992 k = 0.2424-0.3337-0.6675 ( 2674 PWs) bands (ev): -10.2047 -10.2047 -10.0358 -10.0358 -3.6444 -3.6444 -3.4910 -3.4910 -3.0100 -3.0100 -2.8815 -2.8815 -2.7742 -2.7742 -0.0463 -0.0463 0.8584 0.8584 0.9505 0.9505 1.5673 1.5673 2.1912 2.1912 2.9836 2.9836 8.2374 8.2374 10.8581 10.8581 12.0249 12.0249 12.4897 12.4897 k = 0.2485-0.3421-0.6842 ( 2670 PWs) bands (ev): -10.1916 -10.1916 -10.0385 -10.0385 -3.6394 -3.6394 -3.4901 -3.4901 -3.0052 -3.0052 -2.8782 -2.8782 -2.7733 -2.7733 -0.0611 -0.0611 0.8470 0.8470 0.9464 0.9464 1.5211 1.5211 2.1953 2.1953 2.9712 2.9712 8.2459 8.2459 10.8853 10.8853 12.0657 12.0657 12.4812 12.4812 k = 0.2546-0.3504-0.7008 ( 2676 PWs) bands (ev): -10.1791 -10.1791 -10.0413 -10.0413 -3.6343 -3.6343 -3.4899 -3.4899 -3.0004 -3.0004 -2.8752 -2.8752 -2.7733 -2.7733 -0.0760 -0.0760 0.8367 0.8367 0.9463 0.9463 1.4744 1.4744 2.2024 2.2024 2.9576 2.9576 8.2534 8.2534 10.9112 10.9112 12.0975 12.0975 12.4752 12.4752 k = 0.2606-0.3588-0.7175 ( 2676 PWs) bands (ev): -10.1673 -10.1673 -10.0441 -10.0441 -3.6289 -3.6289 -3.4902 -3.4902 -2.9954 -2.9954 -2.8723 -2.8723 -2.7740 -2.7740 -0.0909 -0.0909 0.8273 0.8273 0.9505 0.9505 1.4274 1.4274 2.2126 2.2126 2.9428 2.9428 8.2599 8.2599 10.9353 10.9353 12.1181 12.1181 12.4736 12.4736 k = 0.2667-0.3671-0.7342 ( 2672 PWs) bands (ev): -10.1561 -10.1561 -10.0470 -10.0470 -3.6233 -3.6233 -3.4911 -3.4911 -2.9903 -2.9903 -2.8695 -2.8695 -2.7754 -2.7754 -0.1057 -0.1057 0.8190 0.8190 0.9588 0.9588 1.3802 1.3802 2.2257 2.2257 2.9270 2.9270 8.2654 8.2654 10.9575 10.9575 12.1255 12.1255 12.4785 12.4785 k = 0.2728-0.3755-0.7509 ( 2658 PWs) bands (ev): -10.1457 -10.1457 -10.0499 -10.0499 -3.6175 -3.6175 -3.4924 -3.4924 -2.9852 -2.9852 -2.8668 -2.8668 -2.7774 -2.7774 -0.1203 -0.1203 0.8117 0.8117 0.9712 0.9712 1.3329 1.3329 2.2414 2.2414 2.9102 2.9102 8.2700 8.2700 10.9778 10.9778 12.1187 12.1187 12.4909 12.4909 k = 0.2788-0.3838-0.7676 ( 2666 PWs) bands (ev): -10.1360 -10.1360 -10.0529 -10.0529 -3.6116 -3.6116 -3.4944 -3.4944 -2.9801 -2.9801 -2.8645 -2.8645 -2.7803 -2.7803 -0.1347 -0.1347 0.8055 0.8055 0.9875 0.9875 1.2856 1.2856 2.2597 2.2597 2.8924 2.8924 8.2736 8.2736 10.9962 10.9962 12.0984 12.0984 12.5103 12.5103 k = 0.2849-0.3922-0.7843 ( 2662 PWs) bands (ev): -10.1270 -10.1270 -10.0558 -10.0558 -3.6055 -3.6055 -3.4968 -3.4968 -2.9750 -2.9750 -2.8621 -2.8621 -2.7837 -2.7837 -0.1488 -0.1488 0.8007 0.8007 1.0075 1.0075 1.2385 1.2385 2.2804 2.2804 2.8739 2.8739 8.2760 8.2760 11.0128 11.0128 12.0663 12.0663 12.5352 12.5352 k = 0.2909-0.4005-0.8010 ( 2664 PWs) bands (ev): -10.1187 -10.1187 -10.0589 -10.0589 -3.5994 -3.5994 -3.4997 -3.4997 -2.9700 -2.9700 -2.8599 -2.8599 -2.7877 -2.7877 -0.1626 -0.1626 0.7973 0.7973 1.0306 1.0306 1.1921 1.1921 2.3031 2.3031 2.8546 2.8546 8.2772 8.2772 11.0278 11.0278 12.0244 12.0244 12.5638 12.5638 k = 0.2970-0.4088-0.8176 ( 2658 PWs) bands (ev): -10.1112 -10.1112 -10.0619 -10.0619 -3.5931 -3.5931 -3.5030 -3.5030 -2.9651 -2.9651 -2.8577 -2.8577 -2.7921 -2.7921 -0.1761 -0.1761 0.7954 0.7954 1.0552 1.0552 1.1479 1.1479 2.3277 2.3277 2.8348 2.8348 8.2770 8.2770 11.0415 11.0415 11.9742 11.9742 12.5946 12.5946 k = 0.3031-0.4172-0.8343 ( 2662 PWs) bands (ev): -10.1043 -10.1043 -10.0649 -10.0649 -3.5870 -3.5870 -3.5067 -3.5067 -2.9605 -2.9605 -2.8557 -2.8557 -2.7969 -2.7969 -0.1893 -0.1893 0.7953 0.7953 1.0686 1.0686 1.1185 1.1185 2.3540 2.3540 2.8146 2.8146 8.2753 8.2753 11.0543 11.0543 11.9171 11.9171 12.6268 12.6268 k = 0.3091-0.4255-0.8510 ( 2666 PWs) bands (ev): -10.0982 -10.0982 -10.0680 -10.0680 -3.5811 -3.5811 -3.5106 -3.5106 -2.9562 -2.9562 -2.8537 -2.8537 -2.8018 -2.8018 -0.2021 -0.2021 0.7970 0.7970 1.0392 1.0392 1.1353 1.1353 2.3816 2.3816 2.7940 2.7940 8.2718 8.2718 11.0664 11.0664 11.8540 11.8540 12.6596 12.6596 k = 0.3152-0.4339-0.8677 ( 2664 PWs) bands (ev): -10.0928 -10.0928 -10.0710 -10.0710 -3.5755 -3.5755 -3.5146 -3.5146 -2.9524 -2.9524 -2.8517 -2.8517 -2.8065 -2.8065 -0.2146 -0.2146 0.8007 0.8007 0.9958 0.9958 1.1694 1.1694 2.4105 2.4105 2.7734 2.7734 8.2663 8.2663 11.0783 11.0783 11.7857 11.7857 12.6923 12.6923 k = 0.3212-0.4422-0.8844 ( 2656 PWs) bands (ev): -10.0881 -10.0881 -10.0740 -10.0740 -3.5704 -3.5704 -3.5182 -3.5182 -2.9491 -2.9491 -2.8497 -2.8497 -2.8109 -2.8109 -0.2266 -0.2266 0.8065 0.8065 0.9508 0.9508 1.2082 1.2082 2.4403 2.4403 2.7528 2.7528 8.2588 8.2588 11.0903 11.0903 11.7130 11.7130 12.7246 12.7246 k = 0.3273-0.4506-0.9011 ( 2664 PWs) bands (ev): -10.0843 -10.0843 -10.0769 -10.0769 -3.5666 -3.5666 -3.5214 -3.5214 -2.9469 -2.9469 -2.8480 -2.8480 -2.8148 -2.8148 -0.2383 -0.2383 0.8143 0.8143 0.9058 0.9058 1.2499 1.2499 2.4707 2.4707 2.7325 2.7325 8.2489 8.2489 11.1028 11.1028 11.6365 11.6365 12.7561 12.7561 k = 0.3334-0.4589-0.9178 ( 2658 PWs) bands (ev): -10.0821 -10.0821 -10.0786 -10.0786 -3.5644 -3.5644 -3.5230 -3.5230 -2.9456 -2.9456 -2.8463 -2.8463 -2.8175 -2.8175 -0.2497 -0.2497 0.8244 0.8244 0.8611 0.8611 1.2939 1.2939 2.5017 2.5017 2.7127 2.7127 8.2365 8.2365 11.1159 11.1159 11.5569 11.5569 12.7864 12.7864 k = 0.3394-0.4672-0.9345 ( 2656 PWs) bands (ev): -10.0838 -10.0838 -10.0770 -10.0770 -3.5646 -3.5646 -3.5228 -3.5228 -2.9456 -2.9456 -2.8451 -2.8451 -2.8188 -2.8188 -0.2606 -0.2606 0.8167 0.8167 0.8368 0.8368 1.3396 1.3396 2.5329 2.5329 2.6938 2.6938 8.2215 8.2215 11.1294 11.1294 11.4755 11.4755 12.8151 12.8151 k = 0.3455-0.4756-0.9511 ( 2662 PWs) bands (ev): -10.0866 -10.0866 -10.0749 -10.0749 -3.5672 -3.5672 -3.5206 -3.5206 -2.9470 -2.9470 -2.8443 -2.8443 -2.8186 -2.8186 -0.2712 -0.2712 0.7733 0.7733 0.8512 0.8512 1.3866 1.3866 2.5641 2.5641 2.6760 2.6760 8.2037 8.2037 11.1419 11.1419 11.3944 11.3944 12.8416 12.8416 k = 0.6545-0.3131-0.8508 ( 2662 PWs) bands (ev): -10.0866 -10.0866 -10.0749 -10.0749 -3.5672 -3.5672 -3.5206 -3.5206 -2.9470 -2.9470 -2.8443 -2.8443 -2.8186 -2.8186 -0.2712 -0.2712 0.7733 0.7733 0.8512 0.8512 1.3866 1.3866 2.5641 2.5641 2.6760 2.6760 8.2037 8.2037 11.1419 11.1419 11.3944 11.3944 12.8416 12.8416 k = 0.6486-0.2949-0.8508 ( 2666 PWs) bands (ev): -10.0895 -10.0895 -10.0732 -10.0732 -3.5716 -3.5716 -3.5170 -3.5170 -2.9498 -2.9498 -2.8437 -2.8437 -2.8168 -2.8168 -0.2812 -0.2812 0.7315 0.7315 0.8675 0.8675 1.4334 1.4334 2.5939 2.5939 2.6605 2.6605 8.1835 8.1835 11.1479 11.1479 11.3211 11.3211 12.8649 12.8649 k = 0.6426-0.2766-0.8508 ( 2666 PWs) bands (ev): -10.0923 -10.0923 -10.0720 -10.0720 -3.5771 -3.5771 -3.5126 -3.5126 -2.9539 -2.9539 -2.8432 -2.8432 -2.8136 -2.8136 -0.2907 -0.2907 0.6905 0.6905 0.8858 0.8858 1.4806 1.4806 2.6202 2.6202 2.6499 2.6499 8.1605 8.1605 11.1302 11.1302 11.2722 11.2722 12.8830 12.8830 k = 0.6367-0.2583-0.8508 ( 2670 PWs) bands (ev): -10.0951 -10.0951 -10.0712 -10.0712 -3.5835 -3.5835 -3.5077 -3.5077 -2.9592 -2.9592 -2.8425 -2.8425 -2.8095 -2.8095 -0.2999 -0.2999 0.6505 0.6505 0.9061 0.9061 1.5275 1.5275 2.6251 2.6251 2.6622 2.6622 8.1347 8.1347 11.0720 11.0720 11.2652 11.2652 12.8836 12.8836 k = 0.6307-0.2400-0.8508 ( 2670 PWs) bands (ev): -10.0978 -10.0978 -10.0708 -10.0708 -3.5903 -3.5903 -3.5026 -3.5026 -2.9654 -2.9654 -2.8415 -2.8415 -2.8046 -2.8046 -0.3088 -0.3088 0.6115 0.6115 0.9282 0.9282 1.5736 1.5736 2.6169 2.6169 2.6895 2.6895 8.1061 8.1061 10.9916 10.9916 11.2820 11.2820 12.8569 12.8569 k = 0.6248-0.2217-0.8508 ( 2670 PWs) bands (ev): -10.1005 -10.1005 -10.0707 -10.0707 -3.5974 -3.5974 -3.4975 -3.4975 -2.9723 -2.9723 -2.8403 -2.8403 -2.7991 -2.7991 -0.3172 -0.3172 0.5735 0.5735 0.9521 0.9521 1.6183 1.6183 2.6096 2.6096 2.7179 2.7179 8.0749 8.0749 10.9039 10.9039 11.3085 11.3085 12.8204 12.8204 k = 0.6189-0.2034-0.8508 ( 2672 PWs) bands (ev): -10.1031 -10.1031 -10.0710 -10.0710 -3.6047 -3.6047 -3.4925 -3.4925 -2.9799 -2.9799 -2.8389 -2.8389 -2.7932 -2.7932 -0.3252 -0.3252 0.5367 0.5367 0.9775 0.9775 1.6610 1.6610 2.6050 2.6050 2.7460 2.7460 8.0413 8.0413 10.8133 10.8133 11.3405 11.3405 12.7802 12.7802 k = 0.6129-0.1851-0.8508 ( 2666 PWs) bands (ev): -10.1056 -10.1056 -10.0716 -10.0716 -3.6120 -3.6120 -3.4876 -3.4876 -2.9878 -2.9878 -2.8373 -2.8373 -2.7869 -2.7869 -0.3328 -0.3328 0.5012 0.5012 1.0042 1.0042 1.7011 1.7011 2.6038 2.6038 2.7734 2.7734 8.0054 8.0054 10.7217 10.7217 11.3764 11.3764 12.7381 12.7381 k = 0.6070-0.1668-0.8508 ( 2664 PWs) bands (ev): -10.1081 -10.1081 -10.0724 -10.0724 -3.6193 -3.6193 -3.4830 -3.4830 -2.9959 -2.9959 -2.8355 -2.8355 -2.7805 -2.7805 -0.3401 -0.3401 0.4670 0.4670 1.0322 1.0322 1.7379 1.7379 2.6065 2.6065 2.7999 2.7999 7.9675 7.9675 10.6301 10.6301 11.4156 11.4156 12.6950 12.6950 k = 0.6010-0.1485-0.8508 ( 2666 PWs) bands (ev): -10.1104 -10.1104 -10.0734 -10.0734 -3.6267 -3.6267 -3.4785 -3.4785 -3.0041 -3.0041 -2.8337 -2.8337 -2.7741 -2.7741 -0.3469 -0.3469 0.4342 0.4342 1.0611 1.0611 1.7710 1.7710 2.6133 2.6133 2.8254 2.8254 7.9280 7.9280 10.5392 10.5392 11.4574 11.4574 12.6518 12.6518 k = 0.5951-0.1302-0.8508 ( 2664 PWs) bands (ev): -10.1127 -10.1127 -10.0746 -10.0746 -3.6338 -3.6338 -3.4744 -3.4744 -3.0122 -3.0122 -2.8317 -2.8317 -2.7676 -2.7676 -0.3533 -0.3533 0.4028 0.4028 1.0906 1.0906 1.8000 1.8000 2.6244 2.6244 2.8498 2.8498 7.8872 7.8872 10.4496 10.4496 11.5014 11.5014 12.6093 12.6093 k = 0.5891-0.1119-0.8508 ( 2662 PWs) bands (ev): -10.1148 -10.1148 -10.0759 -10.0759 -3.6408 -3.6408 -3.4704 -3.4704 -3.0202 -3.0202 -2.8298 -2.8298 -2.7612 -2.7612 -0.3593 -0.3593 0.3729 0.3729 1.1207 1.1207 1.8246 1.8246 2.6398 2.6398 2.8729 2.8729 7.8454 7.8454 10.3618 10.3618 11.5470 11.5470 12.5682 12.5682 k = 0.5832-0.0936-0.8508 ( 2658 PWs) bands (ev): -10.1169 -10.1169 -10.0774 -10.0774 -3.6475 -3.6475 -3.4668 -3.4668 -3.0280 -3.0280 -2.8278 -2.8278 -2.7549 -2.7549 -0.3649 -0.3649 0.3446 0.3446 1.1508 1.1508 1.8449 1.8449 2.6590 2.6590 2.8949 2.8949 7.8033 7.8033 10.2763 10.2763 11.5937 11.5937 12.5293 12.5293 k = 0.5773-0.0754-0.8508 ( 2656 PWs) bands (ev): -10.1188 -10.1188 -10.0789 -10.0789 -3.6539 -3.6539 -3.4634 -3.4634 -3.0354 -3.0354 -2.8258 -2.8258 -2.7488 -2.7488 -0.3702 -0.3702 0.3179 0.3179 1.1808 1.1808 1.8611 1.8611 2.6816 2.6816 2.9155 2.9155 7.7611 7.7611 10.1938 10.1938 11.6407 11.6407 12.4931 12.4931 k = 0.5713-0.0571-0.8508 ( 2652 PWs) bands (ev): -10.1206 -10.1206 -10.0804 -10.0804 -3.6601 -3.6601 -3.4603 -3.4603 -3.0425 -3.0425 -2.8238 -2.8238 -2.7430 -2.7430 -0.3750 -0.3750 0.2930 0.2930 1.2104 1.2104 1.8736 1.8736 2.7069 2.7069 2.9347 2.9347 7.7195 7.7195 10.1146 10.1146 11.6871 11.6871 12.4605 12.4605 k = 0.5654-0.0388-0.8508 ( 2648 PWs) bands (ev): -10.1223 -10.1223 -10.0820 -10.0820 -3.6658 -3.6658 -3.4575 -3.4575 -3.0492 -3.0492 -2.8219 -2.8219 -2.7375 -2.7375 -0.3794 -0.3794 0.2698 0.2698 1.2392 1.2392 1.8829 1.8829 2.7341 2.7341 2.9526 2.9526 7.6788 7.6788 10.0394 10.0394 11.7320 11.7320 12.4321 12.4321 k = 0.5594-0.0205-0.8508 ( 2660 PWs) bands (ev): -10.1239 -10.1239 -10.0835 -10.0835 -3.6714 -3.6714 -3.4551 -3.4551 -3.0555 -3.0555 -2.8201 -2.8201 -2.7324 -2.7324 -0.3834 -0.3834 0.2484 0.2484 1.2668 1.2668 1.8894 1.8894 2.7622 2.7622 2.9690 2.9690 7.6395 7.6395 9.9687 9.9687 11.7743 11.7743 12.4086 12.4086 k = 0.5535-0.0022-0.8508 ( 2656 PWs) bands (ev): -10.1253 -10.1253 -10.0849 -10.0849 -3.6764 -3.6764 -3.4529 -3.4529 -3.0612 -3.0612 -2.8184 -2.8184 -2.7276 -2.7276 -0.3871 -0.3871 0.2289 0.2289 1.2931 1.2931 1.8938 1.8938 2.7904 2.7904 2.9841 2.9841 7.6023 7.6023 9.9028 9.9028 11.8129 11.8129 12.3905 12.3905 k = 0.5475 0.0161-0.8508 ( 2664 PWs) bands (ev): -10.1266 -10.1266 -10.0863 -10.0863 -3.6810 -3.6810 -3.4510 -3.4510 -3.0665 -3.0665 -2.8169 -2.8169 -2.7233 -2.7233 -0.3903 -0.3903 0.2113 0.2113 1.3176 1.3176 1.8965 1.8965 2.8180 2.8180 2.9976 2.9976 7.5674 7.5674 9.8424 9.8424 11.8466 11.8466 12.3782 12.3782 k = 0.5416 0.0344-0.8508 ( 2668 PWs) bands (ev): -10.1278 -10.1278 -10.0876 -10.0876 -3.6852 -3.6852 -3.4494 -3.4494 -3.0712 -3.0712 -2.8154 -2.8154 -2.7194 -2.7194 -0.3932 -0.3932 0.1956 0.1956 1.3400 1.3400 1.8980 1.8980 2.8440 2.8440 3.0097 3.0097 7.5355 7.5355 9.7878 9.7878 11.8748 11.8748 12.3720 12.3720 k = 0.5357 0.0527-0.8508 ( 2662 PWs) bands (ev): -10.1288 -10.1288 -10.0887 -10.0887 -3.6887 -3.6887 -3.4479 -3.4479 -3.0752 -3.0752 -2.8141 -2.8141 -2.7159 -2.7159 -0.3957 -0.3957 0.1820 0.1820 1.3601 1.3601 1.8986 1.8986 2.8678 2.8678 3.0204 3.0204 7.5069 7.5069 9.7395 9.7395 11.8969 11.8969 12.3712 12.3712 k = 0.5297 0.0710-0.8508 ( 2660 PWs) bands (ev): -10.1296 -10.1296 -10.0897 -10.0897 -3.6917 -3.6917 -3.4467 -3.4467 -3.0786 -3.0786 -2.8130 -2.8130 -2.7130 -2.7130 -0.3978 -0.3978 0.1704 0.1704 1.3776 1.3776 1.8987 1.8987 2.8889 2.8889 3.0296 3.0296 7.4819 7.4819 9.6979 9.6979 11.9134 11.9134 12.3748 12.3748 k = 0.5238 0.0893-0.8508 ( 2660 PWs) bands (ev): -10.1303 -10.1303 -10.0905 -10.0905 -3.6943 -3.6943 -3.4457 -3.4457 -3.0815 -3.0815 -2.8120 -2.8120 -2.7105 -2.7105 -0.3995 -0.3995 0.1609 0.1609 1.3923 1.3923 1.8984 1.8984 2.9067 2.9067 3.0372 3.0372 7.4610 7.4610 9.6634 9.6634 11.9248 11.9248 12.3813 12.3813 k = 0.5178 0.1076-0.8508 ( 2658 PWs) bands (ev): -10.1308 -10.1308 -10.0912 -10.0912 -3.6962 -3.6962 -3.4449 -3.4449 -3.0837 -3.0837 -2.8113 -2.8113 -2.7086 -2.7086 -0.4008 -0.4008 0.1534 0.1534 1.4039 1.4039 1.8981 1.8981 2.9209 2.9209 3.0433 3.0433 7.4445 7.4445 9.6362 9.6362 11.9322 11.9322 12.3887 12.3887 k = 0.5119 0.1259-0.8508 ( 2658 PWs) bands (ev): -10.1312 -10.1312 -10.0917 -10.0917 -3.6976 -3.6976 -3.4444 -3.4444 -3.0852 -3.0852 -2.8107 -2.8107 -2.7072 -2.7072 -0.4017 -0.4017 0.1481 0.1481 1.4123 1.4123 1.8977 1.8977 2.9312 2.9312 3.0477 3.0477 7.4325 7.4325 9.6166 9.6166 11.9366 11.9366 12.3954 12.3954 k = 0.5059 0.1442-0.8508 ( 2658 PWs) bands (ev): -10.1315 -10.1315 -10.0920 -10.0920 -3.6985 -3.6985 -3.4441 -3.4441 -3.0862 -3.0862 -2.8104 -2.8104 -2.7064 -2.7064 -0.4023 -0.4023 0.1449 0.1449 1.4174 1.4174 1.8974 1.8974 2.9374 2.9374 3.0504 3.0504 7.4252 7.4252 9.6048 9.6048 11.9390 11.9390 12.4001 12.4001 k = 0.5000 0.1624-0.8508 ( 2658 PWs) bands (ev): -10.1316 -10.1316 -10.0921 -10.0921 -3.6988 -3.6988 -3.4440 -3.4440 -3.0865 -3.0865 -2.8103 -2.8103 -2.7061 -2.7061 -0.4025 -0.4025 0.1438 0.1438 1.4191 1.4191 1.8973 1.8973 2.9395 2.9395 3.0513 3.0513 7.4228 7.4228 9.6008 9.6008 11.9397 11.9397 12.4017 12.4017 k = 0.5000 0.1624-0.8508 ( 2658 PWs) bands (ev): -10.1316 -10.1316 -10.0921 -10.0921 -3.6988 -3.6988 -3.4440 -3.4440 -3.0865 -3.0865 -2.8103 -2.8103 -2.7061 -2.7061 -0.4025 -0.4025 0.1438 0.1438 1.4191 1.4191 1.8973 1.8973 2.9395 2.9395 3.0513 3.0513 7.4228 7.4228 9.6008 9.6008 11.9397 11.9397 12.4017 12.4017 k = 0.5155 0.1675-0.8407 ( 2660 PWs) bands (ev): -10.1315 -10.1315 -10.0922 -10.0922 -3.6988 -3.6988 -3.4441 -3.4441 -3.0866 -3.0866 -2.8103 -2.8103 -2.7063 -2.7063 -0.4021 -0.4021 0.1454 0.1454 1.4197 1.4197 1.8969 1.8969 2.9387 2.9387 3.0490 3.0490 7.4242 7.4242 9.6040 9.6040 11.9409 11.9409 12.4030 12.4030 k = 0.5309 0.1725-0.8307 ( 2668 PWs) bands (ev): -10.1313 -10.1313 -10.0927 -10.0927 -3.6989 -3.6989 -3.4444 -3.4444 -3.0868 -3.0868 -2.8105 -2.8105 -2.7070 -2.7070 -0.4007 -0.4007 0.1500 0.1500 1.4212 1.4212 1.8954 1.8954 2.9364 2.9364 3.0421 3.0421 7.4285 7.4285 9.6133 9.6133 11.9445 11.9445 12.4071 12.4071 k = 0.5464 0.1775-0.8206 ( 2664 PWs) bands (ev): -10.1309 -10.1309 -10.0934 -10.0934 -3.6989 -3.6989 -3.4448 -3.4448 -3.0870 -3.0870 -2.8106 -2.8106 -2.7079 -2.7079 -0.3985 -0.3985 0.1576 0.1576 1.4239 1.4239 1.8930 1.8930 2.9325 2.9325 3.0307 3.0307 7.4355 7.4355 9.6288 9.6288 11.9505 11.9505 12.4137 12.4137 k = 0.5618 0.1825-0.8106 ( 2668 PWs) bands (ev): -10.1305 -10.1305 -10.0944 -10.0944 -3.6990 -3.6990 -3.4454 -3.4454 -3.0874 -3.0874 -2.8109 -2.8109 -2.7093 -2.7093 -0.3954 -0.3954 0.1681 0.1681 1.4276 1.4276 1.8897 1.8897 2.9268 2.9268 3.0153 3.0153 7.4454 7.4454 9.6502 9.6502 11.9589 11.9589 12.4228 12.4228 k = 0.5773 0.1875-0.8006 ( 2668 PWs) bands (ev): -10.1299 -10.1299 -10.0956 -10.0956 -3.6990 -3.6990 -3.4462 -3.4462 -3.0878 -3.0878 -2.8111 -2.8111 -2.7109 -2.7109 -0.3914 -0.3914 0.1815 0.1815 1.4323 1.4323 1.8856 1.8856 2.9189 2.9189 2.9963 2.9963 7.4579 7.4579 9.6772 9.6772 11.9695 11.9695 12.4340 12.4340 k = 0.5927 0.1926-0.7905 ( 2666 PWs) bands (ev): -10.1294 -10.1294 -10.0969 -10.0969 -3.6991 -3.6991 -3.4471 -3.4471 -3.0883 -3.0883 -2.8114 -2.8114 -2.7129 -2.7129 -0.3864 -0.3864 0.1974 0.1974 1.4379 1.4379 1.8807 1.8807 2.9082 2.9082 2.9749 2.9749 7.4729 7.4729 9.7095 9.7095 11.9822 11.9822 12.4470 12.4470 k = 0.6082 0.1976-0.7805 ( 2666 PWs) bands (ev): -10.1290 -10.1290 -10.0983 -10.0983 -3.6992 -3.6992 -3.4481 -3.4481 -3.0888 -3.0888 -2.8119 -2.8119 -2.7151 -2.7151 -0.3805 -0.3805 0.2158 0.2158 1.4446 1.4446 1.8751 1.8751 2.8929 2.8929 2.9529 2.9529 7.4904 7.4904 9.7468 9.7468 11.9969 11.9969 12.4610 12.4610 k = 0.6236 0.2026-0.7704 ( 2662 PWs) bands (ev): -10.1287 -10.1287 -10.0997 -10.0997 -3.6993 -3.6993 -3.4493 -3.4493 -3.0894 -3.0894 -2.8123 -2.8123 -2.7174 -2.7174 -0.3736 -0.3736 0.2364 0.2364 1.4522 1.4522 1.8689 1.8689 2.8712 2.8712 2.9327 2.9327 7.5102 7.5102 9.7885 9.7885 12.0133 12.0133 12.4752 12.4752 k = 0.6391 0.2076-0.7604 ( 2665 PWs) bands (ev): -10.1288 -10.1288 -10.1008 -10.1008 -3.6994 -3.6994 -3.4506 -3.4506 -3.0901 -3.0901 -2.8128 -2.8128 -2.7201 -2.7201 -0.3658 -0.3658 0.2590 0.2590 1.4606 1.4606 1.8622 1.8622 2.8422 2.8422 2.9156 2.9156 7.5320 7.5320 9.8341 9.8341 12.0311 12.0311 12.4878 12.4878 k = 0.6545 0.2126-0.7504 ( 2661 PWs) bands (ev): -10.1295 -10.1295 -10.1015 -10.1015 -3.6995 -3.6995 -3.4520 -3.4520 -3.0908 -3.0908 -2.8134 -2.8134 -2.7228 -2.7228 -0.3569 -0.3569 0.2833 0.2833 1.4699 1.4699 1.8552 1.8552 2.8073 2.8073 2.9008 2.9008 7.5557 7.5557 9.8830 9.8830 12.0500 12.0500 12.4965 12.4965 k = 0.6545 0.2126-0.7504 ( 2661 PWs) bands (ev): -10.1295 -10.1295 -10.1015 -10.1015 -3.6995 -3.6995 -3.4520 -3.4520 -3.0908 -3.0908 -2.8134 -2.8134 -2.7228 -2.7228 -0.3569 -0.3569 0.2833 0.2833 1.4699 1.4699 1.8552 1.8552 2.8073 2.8073 2.9008 2.9008 7.5557 7.5557 9.8830 9.8830 12.0500 12.0500 12.4965 12.4965 k = 0.6510 0.2115-0.7310 ( 2654 PWs) bands (ev): -10.1282 -10.1282 -10.1074 -10.1074 -3.6993 -3.6993 -3.4543 -3.4543 -3.0912 -3.0912 -2.8142 -2.8142 -2.7291 -2.7291 -0.3567 -0.3567 0.3087 0.3087 1.4762 1.4762 1.8765 1.8765 2.7866 2.7866 2.9001 2.9001 7.5613 7.5613 9.9057 9.9057 12.0563 12.0563 12.4908 12.4908 k = 0.6475 0.2104-0.7117 ( 2654 PWs) bands (ev): -10.1280 -10.1280 -10.1132 -10.1132 -3.6991 -3.6991 -3.4572 -3.4572 -3.0916 -3.0916 -2.8153 -2.8153 -2.7365 -2.7365 -0.3546 -0.3546 0.3383 0.3383 1.4841 1.4841 1.8977 1.8977 2.7643 2.7643 2.9001 2.9001 7.5694 7.5694 9.9297 9.9297 12.0650 12.0650 12.4848 12.4848 k = 0.6440 0.2092-0.6924 ( 2650 PWs) bands (ev): -10.1297 -10.1297 -10.1183 -10.1183 -3.6989 -3.6989 -3.4605 -3.4605 -3.0921 -3.0921 -2.8166 -2.8166 -2.7448 -2.7448 -0.3505 -0.3505 0.3717 0.3717 1.4938 1.4938 1.9190 1.9190 2.7408 2.7408 2.9005 2.9005 7.5798 7.5798 9.9550 9.9550 12.0762 12.0762 12.4782 12.4782 k = 0.6405 0.2081-0.6730 ( 2647 PWs) bands (ev): -10.1344 -10.1344 -10.1214 -10.1214 -3.6987 -3.6987 -3.4644 -3.4644 -3.0924 -3.0924 -2.8181 -2.8181 -2.7539 -2.7539 -0.3444 -0.3444 0.4090 0.4090 1.5051 1.5051 1.9400 1.9400 2.7160 2.7160 2.9012 2.9012 7.5924 7.5924 9.9816 9.9816 12.0900 12.0900 12.4710 12.4710 k = 0.6370 0.2069-0.6537 ( 2647 PWs) bands (ev): -10.1415 -10.1415 -10.1232 -10.1232 -3.6985 -3.6985 -3.4688 -3.4688 -3.0926 -3.0926 -2.8198 -2.8198 -2.7638 -2.7638 -0.3362 -0.3362 0.4497 0.4497 1.5179 1.5179 1.9609 1.9609 2.6904 2.6904 2.9021 2.9021 7.6070 7.6070 10.0093 10.0093 12.1064 12.1064 12.4628 12.4628 k = 0.6334 0.2058-0.6343 ( 2645 PWs) bands (ev): -10.1499 -10.1499 -10.1247 -10.1247 -3.6983 -3.6983 -3.4737 -3.4737 -3.0928 -3.0928 -2.8217 -2.8217 -2.7742 -2.7742 -0.3260 -0.3260 0.4938 0.4938 1.5323 1.5323 1.9815 1.9815 2.6640 2.6640 2.9031 2.9031 7.6235 7.6235 10.0379 10.0379 12.1253 12.1253 12.4535 12.4535 k = 0.6299 0.2047-0.6150 ( 2646 PWs) bands (ev): -10.1591 -10.1591 -10.1263 -10.1263 -3.6983 -3.6983 -3.4791 -3.4791 -3.0928 -3.0928 -2.8239 -2.8239 -2.7850 -2.7850 -0.3136 -0.3136 0.5410 0.5410 1.5481 1.5481 2.0018 2.0018 2.6369 2.6369 2.9043 2.9043 7.6417 7.6417 10.0675 10.0675 12.1467 12.1467 12.4425 12.4425 k = 0.6264 0.2035-0.5957 ( 2650 PWs) bands (ev): -10.1689 -10.1689 -10.1281 -10.1281 -3.6983 -3.6983 -3.4850 -3.4850 -3.0927 -3.0927 -2.8263 -2.8263 -2.7963 -2.7963 -0.2992 -0.2992 0.5911 0.5911 1.5654 1.5654 2.0216 2.0216 2.6094 2.6094 2.9055 2.9055 7.6613 7.6613 10.0979 10.0979 12.1702 12.1702 12.4294 12.4294 k = 0.6229 0.2024-0.5763 ( 2650 PWs) bands (ev): -10.1794 -10.1794 -10.1301 -10.1301 -3.6983 -3.6983 -3.4913 -3.4913 -3.0925 -3.0925 -2.8288 -2.8288 -2.8076 -2.8076 -0.2828 -0.2828 0.6438 0.6438 1.5839 1.5839 2.0411 2.0411 2.5815 2.5815 2.9068 2.9068 7.6819 7.6819 10.1288 10.1288 12.1950 12.1950 12.4139 12.4139 k = 0.6194 0.2012-0.5570 ( 2652 PWs) bands (ev): -10.1904 -10.1904 -10.1323 -10.1323 -3.6985 -3.6985 -3.4982 -3.4982 -3.0922 -3.0922 -2.8316 -2.8316 -2.8190 -2.8190 -0.2643 -0.2643 0.6989 0.6989 1.6037 1.6037 2.0600 2.0600 2.5534 2.5534 2.9081 2.9081 7.7034 7.7034 10.1601 10.1601 12.2194 12.2194 12.3966 12.3966 k = 0.6159 0.2001-0.5377 ( 2652 PWs) bands (ev): -10.2019 -10.2019 -10.1347 -10.1347 -3.6988 -3.6988 -3.5054 -3.5054 -3.0918 -3.0918 -2.8354 -2.8354 -2.8295 -2.8295 -0.2439 -0.2439 0.7561 0.7561 1.6246 1.6246 2.0784 2.0784 2.5254 2.5254 2.9095 2.9095 7.7253 7.7253 10.1916 10.1916 12.2381 12.2381 12.3812 12.3812 k = 0.6124 0.1990-0.5183 ( 2652 PWs) bands (ev): -10.2139 -10.2139 -10.1373 -10.1373 -3.6992 -3.6992 -3.5130 -3.5130 -3.0914 -3.0914 -2.8436 -2.8436 -2.8356 -2.8356 -0.2216 -0.2216 0.8152 0.8152 1.6466 1.6466 2.0961 2.0961 2.4977 2.4977 2.9110 2.9110 7.7472 7.7472 10.2229 10.2229 12.2398 12.2398 12.3782 12.3782 k = 0.6089 0.1978-0.4990 ( 2650 PWs) bands (ev): -10.2263 -10.2263 -10.1400 -10.1400 -3.6999 -3.6999 -3.5208 -3.5208 -3.0910 -3.0910 -2.8543 -2.8543 -2.8390 -2.8390 -0.1975 -0.1975 0.8760 0.8760 1.6695 1.6695 2.1129 2.1129 2.4706 2.4706 2.9124 2.9124 7.7689 7.7689 10.2538 10.2538 12.2153 12.2153 12.3961 12.3961 k = 0.6053 0.1967-0.4797 ( 2651 PWs) bands (ev): -10.2390 -10.2390 -10.1429 -10.1429 -3.7007 -3.7007 -3.5289 -3.5289 -3.0906 -3.0906 -2.8650 -2.8650 -2.8422 -2.8422 -0.1717 -0.1717 0.9381 0.9381 1.6933 1.6933 2.1285 2.1285 2.4447 2.4447 2.9139 2.9139 7.7898 7.7898 10.2837 10.2837 12.1704 12.1704 12.4294 12.4294 k = 0.6018 0.1955-0.4603 ( 2647 PWs) bands (ev): -10.2521 -10.2521 -10.1459 -10.1459 -3.7016 -3.7016 -3.5371 -3.5371 -3.0904 -3.0904 -2.8753 -2.8753 -2.8454 -2.8454 -0.1443 -0.1443 1.0012 1.0012 1.7179 1.7179 2.1426 2.1426 2.4206 2.4206 2.9155 2.9155 7.8096 7.8096 10.3122 10.3122 12.1130 12.1130 12.4711 12.4711 k = 0.5983 0.1944-0.4410 ( 2641 PWs) bands (ev): -10.2653 -10.2653 -10.1489 -10.1489 -3.7028 -3.7028 -3.5455 -3.5455 -3.0904 -3.0904 -2.8851 -2.8851 -2.8485 -2.8485 -0.1153 -0.1153 1.0651 1.0651 1.7431 1.7431 2.1543 2.1543 2.3992 2.3992 2.9170 2.9170 7.8279 7.8279 10.3387 10.3387 12.0481 12.0481 12.5181 12.5181 k = 0.5948 0.1932-0.4217 ( 2647 PWs) bands (ev): -10.2788 -10.2788 -10.1520 -10.1520 -3.7043 -3.7043 -3.5540 -3.5540 -3.0909 -3.0909 -2.8943 -2.8943 -2.8518 -2.8518 -0.0851 -0.0851 1.1294 1.1294 1.7689 1.7689 2.1626 2.1626 2.3818 2.3818 2.9185 2.9185 7.8442 7.8442 10.3621 10.3621 11.9793 11.9793 12.5689 12.5689 k = 0.5913 0.1921-0.4023 ( 2644 PWs) bands (ev): -10.2925 -10.2925 -10.1551 -10.1551 -3.7060 -3.7060 -3.5623 -3.5623 -3.0916 -3.0916 -2.9027 -2.9027 -2.8550 -2.8550 -0.0536 -0.0536 1.1938 1.1938 1.7951 1.7951 2.1664 2.1664 2.3699 2.3699 2.9200 2.9200 7.8583 7.8583 10.3814 10.3814 11.9097 11.9097 12.6223 12.6223 k = 0.5878 0.1910-0.3830 ( 2648 PWs) bands (ev): -10.3062 -10.3062 -10.1583 -10.1583 -3.7079 -3.7079 -3.5706 -3.5706 -3.0929 -3.0929 -2.9103 -2.9103 -2.8583 -2.8583 -0.0211 -0.0211 1.2578 1.2578 1.8216 1.8216 2.1647 2.1647 2.3647 2.3647 2.9215 2.9215 7.8697 7.8697 10.3953 10.3953 11.8425 11.8425 12.6761 12.6761 k = 0.5843 0.1898-0.3637 ( 2648 PWs) bands (ev): -10.3199 -10.3199 -10.1615 -10.1615 -3.7101 -3.7101 -3.5787 -3.5787 -3.0946 -3.0946 -2.9170 -2.9170 -2.8615 -2.8615 0.0122 0.0122 1.3209 1.3209 1.8484 1.8484 2.1575 2.1575 2.3667 2.3667 2.9230 2.9230 7.8783 7.8783 10.4021 10.4021 11.7808 11.7808 12.7200 12.7200 k = 0.5808 0.1887-0.3443 ( 2652 PWs) bands (ev): -10.3336 -10.3336 -10.1646 -10.1646 -3.7126 -3.7126 -3.5866 -3.5866 -3.0970 -3.0970 -2.9228 -2.9228 -2.8647 -2.8647 0.0463 0.0463 1.3827 1.3827 1.8752 1.8752 2.1460 2.1460 2.3751 2.3751 2.9245 2.9245 7.8838 7.8838 10.4001 10.4001 11.7275 11.7275 12.7346 12.7346 k = 0.5773 0.1875-0.3250 ( 2648 PWs) bands (ev): -10.3472 -10.3472 -10.1678 -10.1678 -3.7153 -3.7153 -3.5942 -3.5942 -3.0999 -3.0999 -2.9275 -2.9275 -2.8678 -2.8678 0.0808 0.0808 1.4425 1.4425 1.9019 1.9019 2.1318 2.1318 2.3886 2.3886 2.9260 2.9260 7.8861 7.8861 10.3877 10.3877 11.6853 11.6853 12.7334 12.7334 k = 0.5737 0.1864-0.3056 ( 2647 PWs) bands (ev): -10.3606 -10.3606 -10.1709 -10.1709 -3.7183 -3.7183 -3.6014 -3.6014 -3.1034 -3.1034 -2.9314 -2.9314 -2.8709 -2.8709 0.1156 0.1156 1.4997 1.4997 1.9284 1.9284 2.1169 2.1169 2.4062 2.4062 2.9274 2.9274 7.8851 7.8851 10.3639 10.3639 11.6560 11.6560 12.7268 12.7268 k = 0.5702 0.1853-0.2863 ( 2650 PWs) bands (ev): -10.3738 -10.3738 -10.1740 -10.1740 -3.7215 -3.7215 -3.6084 -3.6084 -3.1074 -3.1074 -2.9344 -2.9344 -2.8739 -2.8739 0.1506 0.1506 1.5532 1.5532 1.9545 1.9545 2.1029 2.1029 2.4270 2.4270 2.9289 2.9289 7.8808 7.8808 10.3281 10.3281 11.6408 11.6408 12.7170 12.7170 k = 0.5667 0.1841-0.2670 ( 2648 PWs) bands (ev): -10.3868 -10.3868 -10.1770 -10.1770 -3.7249 -3.7249 -3.6149 -3.6149 -3.1118 -3.1118 -2.9365 -2.9365 -2.8768 -2.8768 0.1854 0.1854 1.6021 1.6021 1.9797 1.9797 2.0913 2.0913 2.4506 2.4506 2.9303 2.9303 7.8733 7.8733 10.2811 10.2811 11.6397 11.6397 12.7046 12.7046 k = 0.5632 0.1830-0.2476 ( 2645 PWs) bands (ev): -10.3994 -10.3994 -10.1799 -10.1799 -3.7285 -3.7285 -3.6210 -3.6210 -3.1165 -3.1165 -2.9380 -2.9380 -2.8795 -2.8795 0.2199 0.2199 1.6452 1.6452 2.0034 2.0034 2.0843 2.0843 2.4765 2.4765 2.9316 2.9316 7.8627 7.8627 10.2242 10.2242 11.6515 11.6515 12.6899 12.6899 k = 0.5597 0.1818-0.2283 ( 2644 PWs) bands (ev): -10.4116 -10.4116 -10.1827 -10.1827 -3.7322 -3.7322 -3.6266 -3.6266 -3.1215 -3.1215 -2.9388 -2.9388 -2.8822 -2.8822 0.2539 0.2539 1.6811 1.6811 2.0243 2.0243 2.0840 2.0840 2.5045 2.5045 2.9330 2.9330 7.8494 7.8494 10.1593 10.1593 11.6748 11.6748 12.6734 12.6734 k = 0.5562 0.1807-0.2090 ( 2648 PWs) bands (ev): -10.4235 -10.4235 -10.1855 -10.1855 -3.7360 -3.7360 -3.6320 -3.6320 -3.1267 -3.1267 -2.9392 -2.9392 -2.8847 -2.8847 0.2871 0.2871 1.7088 1.7088 2.0413 2.0413 2.0928 2.0928 2.5345 2.5345 2.9343 2.9343 7.8336 7.8336 10.0885 10.0885 11.7076 11.7076 12.6553 12.6553 k = 0.5527 0.1796-0.1896 ( 2654 PWs) bands (ev): -10.4348 -10.4348 -10.1881 -10.1881 -3.7400 -3.7400 -3.6369 -3.6369 -3.1320 -3.1320 -2.9392 -2.9392 -2.8871 -2.8871 0.3194 0.3194 1.7277 1.7277 2.0558 2.0558 2.1093 2.1093 2.5662 2.5662 2.9355 2.9355 7.8157 7.8157 10.0139 10.0139 11.7479 11.7479 12.6361 12.6361 k = 0.5492 0.1784-0.1703 ( 2652 PWs) bands (ev): -10.4457 -10.4457 -10.1906 -10.1906 -3.7438 -3.7438 -3.6414 -3.6414 -3.1371 -3.1371 -2.9388 -2.9388 -2.8893 -2.8893 0.3506 0.3506 1.7385 1.7385 2.0709 2.0709 2.1301 2.1301 2.5993 2.5993 2.9368 2.9368 7.7961 7.7961 9.9371 9.9371 11.7938 11.7938 12.6164 12.6164 k = 0.5457 0.1773-0.1510 ( 2656 PWs) bands (ev): -10.4560 -10.4560 -10.1930 -10.1930 -3.7477 -3.7477 -3.6456 -3.6456 -3.1422 -3.1422 -2.9383 -2.9383 -2.8914 -2.8914 0.3805 0.3805 1.7423 1.7423 2.0877 2.0877 2.1525 2.1525 2.6335 2.6335 2.9380 2.9380 7.7751 7.7751 9.8600 9.8600 11.8436 11.8436 12.5966 12.5966 k = 0.5421 0.1761-0.1316 ( 2654 PWs) bands (ev): -10.4656 -10.4656 -10.1953 -10.1953 -3.7514 -3.7514 -3.6493 -3.6493 -3.1472 -3.1472 -2.9375 -2.9375 -2.8932 -2.8932 0.4089 0.4089 1.7411 1.7411 2.1057 2.1057 2.1751 2.1751 2.6683 2.6683 2.9392 2.9392 7.7534 7.7534 9.7838 9.7838 11.8954 11.8954 12.5773 12.5773 k = 0.5386 0.1750-0.1123 ( 2654 PWs) bands (ev): -10.4747 -10.4747 -10.1974 -10.1974 -3.7551 -3.7551 -3.6527 -3.6527 -3.1518 -3.1518 -2.9367 -2.9367 -2.8949 -2.8949 0.4356 0.4356 1.7364 1.7364 2.1242 2.1242 2.1972 2.1972 2.7033 2.7033 2.9404 2.9404 7.7312 7.7312 9.7098 9.7098 11.9477 11.9477 12.5590 12.5590 k = 0.5351 0.1739-0.0930 ( 2655 PWs) bands (ev): -10.4831 -10.4831 -10.1993 -10.1993 -3.7585 -3.7585 -3.6558 -3.6558 -3.1563 -3.1563 -2.9358 -2.9358 -2.8963 -2.8963 0.4605 0.4605 1.7295 1.7295 2.1421 2.1421 2.2184 2.2184 2.7377 2.7377 2.9417 2.9417 7.7091 7.7091 9.6390 9.6390 11.9989 11.9989 12.5426 12.5426 k = 0.5316 0.1727-0.0736 ( 2653 PWs) bands (ev): -10.4908 -10.4908 -10.2011 -10.2011 -3.7617 -3.7617 -3.6585 -3.6585 -3.1603 -3.1603 -2.9350 -2.9350 -2.8976 -2.8976 0.4835 0.4835 1.7216 1.7216 2.1591 2.1591 2.2384 2.2384 2.7710 2.7710 2.9430 2.9430 7.6876 7.6876 9.5723 9.5723 12.0475 12.0475 12.5285 12.5285 k = 0.5281 0.1716-0.0543 ( 2657 PWs) bands (ev): -10.4977 -10.4977 -10.2027 -10.2027 -3.7647 -3.7647 -3.6609 -3.6609 -3.1641 -3.1641 -2.9342 -2.9342 -2.8987 -2.8987 0.5043 0.5043 1.7133 1.7133 2.1746 2.1746 2.2568 2.2568 2.8024 2.8024 2.9444 2.9444 7.6670 7.6670 9.5105 9.5105 12.0920 12.0920 12.5177 12.5177 k = 0.5246 0.1704-0.0350 ( 2659 PWs) bands (ev): -10.5039 -10.5039 -10.2042 -10.2042 -3.7674 -3.7674 -3.6631 -3.6631 -3.1674 -3.1674 -2.9335 -2.9335 -2.8997 -2.8997 0.5230 0.5230 1.7051 1.7051 2.1886 2.1886 2.2734 2.2734 2.8313 2.8313 2.9461 2.9461 7.6478 7.6478 9.4543 9.4543 12.1308 12.1308 12.5106 12.5106 k = 0.5211 0.1693-0.0156 ( 2662 PWs) bands (ev): -10.5093 -10.5093 -10.2054 -10.2054 -3.7698 -3.7698 -3.6649 -3.6649 -3.1704 -3.1704 -2.9329 -2.9329 -2.9005 -2.9005 0.5394 0.5394 1.6975 1.6975 2.2009 2.2009 2.2881 2.2881 2.8570 2.8570 2.9482 2.9482 7.6303 7.6303 9.4043 9.4043 12.1631 12.1631 12.5076 12.5076 k = 0.5176 0.1681 0.0037 ( 2666 PWs) bands (ev): -10.5139 -10.5139 -10.2065 -10.2065 -3.7719 -3.7719 -3.6665 -3.6665 -3.1730 -3.1730 -2.9324 -2.9324 -2.9011 -2.9011 0.5534 0.5534 1.6907 1.6907 2.2114 2.2114 2.3008 2.3008 2.8786 2.8786 2.9510 2.9510 7.6149 7.6149 9.3611 9.3611 12.1882 12.1882 12.5085 12.5085 k = 0.5140 0.1670 0.0231 ( 2670 PWs) bands (ev): -10.5177 -10.5177 -10.2074 -10.2074 -3.7737 -3.7737 -3.6677 -3.6677 -3.1751 -3.1751 -2.9320 -2.9320 -2.9016 -2.9016 0.5650 0.5650 1.6849 1.6849 2.2200 2.2200 2.3112 2.3112 2.8955 2.8955 2.9547 2.9547 7.6019 7.6019 9.3251 9.3251 12.2064 12.2064 12.5125 12.5125 k = 0.5105 0.1659 0.0424 ( 2668 PWs) bands (ev): -10.5207 -10.5207 -10.2081 -10.2081 -3.7750 -3.7750 -3.6687 -3.6687 -3.1767 -3.1767 -2.9317 -2.9317 -2.9019 -2.9019 0.5740 0.5740 1.6803 1.6803 2.2267 2.2267 2.3194 2.3194 2.9074 2.9074 2.9593 2.9593 7.5915 7.5915 9.2967 9.2967 12.2186 12.2186 12.5181 12.5181 k = 0.5070 0.1647 0.0617 ( 2670 PWs) bands (ev): -10.5228 -10.5228 -10.2086 -10.2086 -3.7760 -3.7760 -3.6694 -3.6694 -3.1779 -3.1779 -2.9315 -2.9315 -2.9021 -2.9021 0.5805 0.5805 1.6769 1.6769 2.2316 2.2316 2.3254 2.3254 2.9147 2.9147 2.9639 2.9639 7.5839 7.5839 9.2762 9.2762 12.2262 12.2262 12.5237 12.5237 k = 0.5035 0.1636 0.0811 ( 2668 PWs) bands (ev): -10.5241 -10.5241 -10.2089 -10.2089 -3.7765 -3.7765 -3.6698 -3.6698 -3.1786 -3.1786 -2.9313 -2.9313 -2.9023 -2.9023 0.5844 0.5844 1.6748 1.6748 2.2345 2.2345 2.3289 2.3289 2.9185 2.9185 2.9674 2.9674 7.5794 7.5794 9.2638 9.2638 12.2302 12.2302 12.5276 12.5276 k = 0.5000 0.1624 0.1004 ( 2658 PWs) bands (ev): -10.5245 -10.5245 -10.2090 -10.2090 -3.7766 -3.7766 -3.6699 -3.6699 -3.1787 -3.1787 -2.9312 -2.9312 -2.9023 -2.9023 0.5857 0.5857 1.6741 1.6741 2.2355 2.2355 2.3301 2.3301 2.9198 2.9198 2.9687 2.9687 7.5778 7.5778 9.2597 9.2597 12.2314 12.2314 12.5291 12.5291 k = 0.5000-0.6883-0.4254 ( 2668 PWs) bands (ev): -10.1587 -10.1587 -10.0678 -10.0678 -3.7024 -3.7024 -3.4568 -3.4568 -3.0980 -3.0980 -2.8203 -2.8203 -2.7158 -2.7158 -0.1000 -0.1000 0.4693 0.4693 1.4653 1.4653 1.6495 1.6495 2.3497 2.3497 2.6725 2.6725 7.9797 7.9797 10.4029 10.4029 12.1558 12.1558 12.8377 12.8377 k = 0.5163-0.6797-0.4201 ( 2662 PWs) bands (ev): -10.1586 -10.1586 -10.0679 -10.0679 -3.7023 -3.7023 -3.4567 -3.4567 -3.0979 -3.0979 -2.8202 -2.8202 -2.7158 -2.7158 -0.1016 -0.1016 0.4689 0.4689 1.4666 1.4666 1.6489 1.6489 2.3517 2.3517 2.6736 2.6736 7.9778 7.9778 10.4015 10.4015 12.1550 12.1550 12.8343 12.8343 k = 0.5325-0.6712-0.4148 ( 2658 PWs) bands (ev): -10.1583 -10.1583 -10.0682 -10.0682 -3.7023 -3.7023 -3.4566 -3.4566 -3.0978 -3.0978 -2.8201 -2.8201 -2.7158 -2.7158 -0.1062 -0.1062 0.4677 0.4677 1.4704 1.4704 1.6471 1.6471 2.3577 2.3577 2.6767 2.6767 7.9721 7.9721 10.3975 10.3975 12.1525 12.1525 12.8242 12.8242 k = 0.5488-0.6626-0.4095 ( 2656 PWs) bands (ev): -10.1578 -10.1578 -10.0687 -10.0687 -3.7022 -3.7022 -3.4565 -3.4565 -3.0977 -3.0977 -2.8199 -2.8199 -2.7160 -2.7160 -0.1138 -0.1138 0.4654 0.4654 1.4767 1.4767 1.6443 1.6443 2.3675 2.3675 2.6819 2.6819 7.9628 7.9628 10.3905 10.3905 12.1487 12.1487 12.8080 12.8080 k = 0.5651-0.6541-0.4042 ( 2652 PWs) bands (ev): -10.1572 -10.1572 -10.0694 -10.0694 -3.7021 -3.7021 -3.4563 -3.4563 -3.0974 -3.0974 -2.8197 -2.8197 -2.7162 -2.7162 -0.1240 -0.1240 0.4621 0.4621 1.4852 1.4852 1.6407 1.6407 2.3809 2.3809 2.6889 2.6889 7.9499 7.9499 10.3806 10.3806 12.1442 12.1442 12.7863 12.7863 k = 0.5813-0.6455-0.3990 ( 2654 PWs) bands (ev): -10.1563 -10.1563 -10.0703 -10.0703 -3.7020 -3.7020 -3.4562 -3.4562 -3.0972 -3.0972 -2.8194 -2.8194 -2.7166 -2.7166 -0.1364 -0.1364 0.4575 0.4575 1.4956 1.4956 1.6367 1.6367 2.3978 2.3978 2.6977 2.6977 7.9338 7.9338 10.3674 10.3674 12.1396 12.1396 12.7602 12.7602 k = 0.5976-0.6370-0.3937 ( 2654 PWs) bands (ev): -10.1553 -10.1553 -10.0715 -10.0715 -3.7019 -3.7019 -3.4560 -3.4560 -3.0969 -3.0969 -2.8191 -2.8191 -2.7169 -2.7169 -0.1508 -0.1508 0.4516 0.4516 1.5073 1.5073 1.6331 1.6331 2.4178 2.4178 2.7081 2.7081 7.9146 7.9146 10.3508 10.3508 12.1355 12.1355 12.7306 12.7306 k = 0.6139-0.6284-0.3884 ( 2655 PWs) bands (ev): -10.1541 -10.1541 -10.0728 -10.0728 -3.7018 -3.7018 -3.4558 -3.4558 -3.0966 -3.0966 -2.8187 -2.8187 -2.7174 -2.7174 -0.1666 -0.1666 0.4442 0.4442 1.5191 1.5191 1.6309 1.6309 2.4407 2.4407 2.7199 2.7199 7.8926 7.8926 10.3306 10.3306 12.1323 12.1323 12.6988 12.6988 k = 0.6301-0.6199-0.3831 ( 2653 PWs) bands (ev): -10.1527 -10.1527 -10.0743 -10.0743 -3.7016 -3.7016 -3.4555 -3.4555 -3.0962 -3.0962 -2.8183 -2.8183 -2.7178 -2.7178 -0.1835 -0.1835 0.4353 0.4353 1.5292 1.5292 1.6320 1.6320 2.4660 2.4660 2.7330 2.7330 7.8683 7.8683 10.3067 10.3067 12.1305 12.1305 12.6658 12.6658 k = 0.6464-0.6113-0.3778 ( 2660 PWs) bands (ev): -10.1512 -10.1512 -10.0760 -10.0760 -3.7015 -3.7015 -3.4553 -3.4553 -3.0959 -3.0959 -2.8179 -2.8179 -2.7183 -2.7183 -0.2012 -0.2012 0.4250 0.4250 1.5355 1.5355 1.6383 1.6383 2.4934 2.4934 2.7470 2.7470 7.8420 7.8420 10.2793 10.2793 12.1299 12.1299 12.6330 12.6330 k = 0.6626-0.6028-0.3725 ( 2662 PWs) bands (ev): -10.1495 -10.1495 -10.0779 -10.0779 -3.7014 -3.7014 -3.4550 -3.4550 -3.0955 -3.0955 -2.8174 -2.8174 -2.7189 -2.7189 -0.2192 -0.2192 0.4134 0.4134 1.5369 1.5369 1.6508 1.6508 2.5226 2.5226 2.7617 2.7617 7.8140 7.8140 10.2483 10.2483 12.1302 12.1302 12.6018 12.6018 k = 0.6789-0.5942-0.3673 ( 2664 PWs) bands (ev): -10.1477 -10.1477 -10.0800 -10.0800 -3.7012 -3.7012 -3.4547 -3.4547 -3.0950 -3.0950 -2.8169 -2.8169 -2.7194 -2.7194 -0.2373 -0.2373 0.4007 0.4007 1.5339 1.5339 1.6686 1.6686 2.5532 2.5532 2.7771 2.7771 7.7848 7.7848 10.2141 10.2141 12.1306 12.1306 12.5735 12.5735 k = 0.6952-0.5857-0.3620 ( 2667 PWs) bands (ev): -10.1457 -10.1457 -10.0823 -10.0823 -3.7010 -3.7010 -3.4544 -3.4544 -3.0946 -3.0946 -2.8164 -2.8164 -2.7199 -2.7199 -0.2552 -0.2552 0.3870 0.3870 1.5280 1.5280 1.6902 1.6902 2.5848 2.5848 2.7929 2.7929 7.7548 7.7548 10.1770 10.1770 12.1302 12.1302 12.5496 12.5496 k = 0.7114-0.5771-0.3567 ( 2665 PWs) bands (ev): -10.1435 -10.1435 -10.0847 -10.0847 -3.7008 -3.7008 -3.4541 -3.4541 -3.0940 -3.0940 -2.8159 -2.8159 -2.7204 -2.7204 -0.2726 -0.2726 0.3725 0.3725 1.5204 1.5204 1.7141 1.7141 2.6172 2.6172 2.8089 2.8089 7.7244 7.7244 10.1376 10.1376 12.1276 12.1276 12.5312 12.5312 k = 0.7277-0.5686-0.3514 ( 2667 PWs) bands (ev): -10.1413 -10.1413 -10.0873 -10.0873 -3.7006 -3.7006 -3.4538 -3.4538 -3.0935 -3.0935 -2.8155 -2.8155 -2.7209 -2.7209 -0.2893 -0.2893 0.3576 0.3576 1.5119 1.5119 1.7390 1.7390 2.6499 2.6499 2.8248 2.8248 7.6939 7.6939 10.0964 10.0964 12.1219 12.1219 12.5189 12.5189 k = 0.7440-0.5600-0.3461 ( 2663 PWs) bands (ev): -10.1390 -10.1390 -10.0901 -10.0901 -3.7003 -3.7003 -3.4534 -3.4534 -3.0929 -3.0929 -2.8150 -2.8150 -2.7214 -2.7214 -0.3051 -0.3051 0.3423 0.3423 1.5030 1.5030 1.7642 1.7642 2.6827 2.6827 2.8407 2.8407 7.6639 7.6639 10.0539 10.0539 12.1126 12.1126 12.5122 12.5122 k = 0.7602-0.5515-0.3408 ( 2657 PWs) bands (ev): -10.1365 -10.1365 -10.0929 -10.0929 -3.7001 -3.7001 -3.4530 -3.4530 -3.0923 -3.0923 -2.8145 -2.8145 -2.7217 -2.7217 -0.3200 -0.3200 0.3271 0.3271 1.4942 1.4942 1.7889 1.7889 2.7152 2.7152 2.8563 2.8563 7.6347 7.6347 10.0107 10.0107 12.0999 12.0999 12.5093 12.5093 k = 0.7765-0.5429-0.3355 ( 2657 PWs) bands (ev): -10.1341 -10.1341 -10.0958 -10.0958 -3.6999 -3.6999 -3.4526 -3.4526 -3.0918 -3.0918 -2.8140 -2.8140 -2.7221 -2.7221 -0.3336 -0.3336 0.3120 0.3120 1.4856 1.4856 1.8127 1.8127 2.7471 2.7471 2.8715 2.8715 7.6067 7.6067 9.9674 9.9674 12.0845 12.0845 12.5075 12.5075 k = 0.7928-0.5344-0.3303 ( 2656 PWs) bands (ev): -10.1317 -10.1317 -10.0987 -10.0987 -3.6996 -3.6996 -3.4523 -3.4523 -3.0913 -3.0913 -2.8137 -2.8137 -2.7224 -2.7224 -0.3460 -0.3460 0.2974 0.2974 1.4774 1.4774 1.8349 1.8349 2.7779 2.7779 2.8863 2.8863 7.5803 7.5803 9.9247 9.9247 12.0675 12.0675 12.5038 12.5038 k = 0.8090-0.5258-0.3250 ( 2661 PWs) bands (ev): -10.1295 -10.1295 -10.1015 -10.1015 -3.6995 -3.6995 -3.4520 -3.4520 -3.0908 -3.0908 -2.8134 -2.8134 -2.7228 -2.7228 -0.3569 -0.3569 0.2833 0.2833 1.4699 1.4699 1.8552 1.8552 2.8073 2.8073 2.9008 2.9008 7.5557 7.5557 9.8830 9.8830 12.0500 12.0500 12.4965 12.4965 Writing output data file CdCl2.save init_run : 0.67s CPU 0.95s WALL ( 1 calls) electrons : 113.48s CPU 115.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.06s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 113.48s CPU 115.79s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.12s CPU 0.18s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 323 calls) cegterg : 104.70s CPU 105.91s WALL ( 377 calls) Called by sum_band: Called by *egterg: h_psi : 75.98s CPU 77.47s WALL ( 6321 calls) s_psi : 1.98s CPU 2.00s WALL ( 6321 calls) g_psi : 0.10s CPU 0.10s WALL ( 5621 calls) cdiaghg : 28.03s CPU 27.84s WALL ( 5944 calls) cegterg:over : 2.20s CPU 2.21s WALL ( 5621 calls) cegterg:upda : 1.78s CPU 1.85s WALL ( 5621 calls) cegterg:last : 0.91s CPU 0.92s WALL ( 1056 calls) cdiaghg:chol : 1.40s CPU 1.57s WALL ( 5944 calls) cdiaghg:inve : 0.93s CPU 0.87s WALL ( 5944 calls) cdiaghg:para : 1.52s CPU 1.53s WALL ( 11888 calls) Called by h_psi: h_psi:vloc : 71.20s CPU 72.69s WALL ( 6321 calls) h_psi:vnl : 4.69s CPU 4.70s WALL ( 6321 calls) add_vuspsi : 2.48s CPU 2.54s WALL ( 6321 calls) General routines calbec : 2.19s CPU 2.14s WALL ( 6321 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 62.18s CPU 63.60s WALL ( 482400 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.11s CPU 0.22s WALL ( 646 calls) Parallel routines fft_scatter : 15.79s CPU 16.03s WALL ( 482423 calls) PWSCF : 2m 3.96s CPU 2m32.06s WALL This run was terminated on: 16:51: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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