Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:37 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: ./HgS.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 46 18 5 1270 326 54 Max 47 19 6 1275 343 58 Sum 1665 683 207 45759 12157 2023 bravais-lattice index = 14 lattice parameter (alat) = 7.5091 a.u. unit-cell volume = 319.0675 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.509071 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.454630 celldm(5)= 0.454630 celldm(6)= 0.454630 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.454630 0.890680 0.000000 ) a(3) = ( 0.454630 0.278373 0.846062 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.510430 -0.369406 ) b(2) = ( 0.000000 1.122737 -0.369406 ) b(3) = ( 0.000000 0.000000 1.181947 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 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= 349 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0106383 -0.0054301 -0.0039298), wk = 0.0028653 k( 3) = ( 0.0212766 -0.0108602 -0.0078597), wk = 0.0028653 k( 4) = ( 0.0319149 -0.0162903 -0.0117895), wk = 0.0028653 k( 5) = ( 0.0425532 -0.0217204 -0.0157194), wk = 0.0028653 k( 6) = ( 0.0531915 -0.0271505 -0.0196492), wk = 0.0028653 k( 7) = ( 0.0638298 -0.0325806 -0.0235791), wk = 0.0028653 k( 8) = ( 0.0744681 -0.0380107 -0.0275089), wk = 0.0028653 k( 9) = ( 0.0851064 -0.0434408 -0.0314388), wk = 0.0028653 k( 10) = ( 0.0957447 -0.0488709 -0.0353686), wk = 0.0028653 k( 11) = ( 0.1063830 -0.0543010 -0.0392985), wk = 0.0028653 k( 12) = ( 0.1170213 -0.0597311 -0.0432283), wk = 0.0028653 k( 13) = ( 0.1276596 -0.0651612 -0.0471582), wk = 0.0028653 k( 14) = ( 0.1382979 -0.0705913 -0.0510880), wk = 0.0028653 k( 15) = ( 0.1489362 -0.0760214 -0.0550179), wk = 0.0028653 k( 16) = ( 0.1595745 -0.0814516 -0.0589477), wk = 0.0028653 k( 17) = ( 0.1702128 -0.0868817 -0.0628775), wk = 0.0028653 k( 18) = ( 0.1808511 -0.0923118 -0.0668074), wk = 0.0028653 k( 19) = ( 0.1914894 -0.0977419 -0.0707372), wk = 0.0028653 k( 20) = ( 0.2021277 -0.1031720 -0.0746671), wk = 0.0028653 k( 21) = ( 0.2127660 -0.1086021 -0.0785969), wk = 0.0028653 k( 22) = ( 0.2234043 -0.1140322 -0.0825268), wk = 0.0028653 k( 23) = ( 0.2340425 -0.1194623 -0.0864566), wk = 0.0028653 k( 24) = ( 0.2446809 -0.1248924 -0.0903865), wk = 0.0028653 k( 25) = ( 0.2553191 -0.1303225 -0.0943163), wk = 0.0028653 k( 26) = ( 0.2659574 -0.1357526 -0.0982462), wk = 0.0028653 k( 27) = ( 0.2765957 -0.1411827 -0.1021760), wk = 0.0028653 k( 28) = ( 0.2872340 -0.1466128 -0.1061059), wk = 0.0028653 k( 29) = ( 0.2978723 -0.1520429 -0.1100357), wk = 0.0028653 k( 30) = ( 0.3085106 -0.1574730 -0.1139656), wk = 0.0028653 k( 31) = ( 0.3191489 -0.1629031 -0.1178954), wk = 0.0028653 k( 32) = ( 0.3297872 -0.1683332 -0.1218252), wk = 0.0028653 k( 33) = ( 0.3404255 -0.1737633 -0.1257551), wk = 0.0028653 k( 34) = ( 0.3510638 -0.1791934 -0.1296849), wk = 0.0028653 k( 35) = ( 0.3617021 -0.1846235 -0.1336148), wk = 0.0028653 k( 36) = ( 0.3723404 -0.1900536 -0.1375446), wk = 0.0028653 k( 37) = ( 0.3829787 -0.1954837 -0.1414745), wk = 0.0028653 k( 38) = ( 0.3936170 -0.2009138 -0.1454043), wk = 0.0028653 k( 39) = ( 0.4042553 -0.2063439 -0.1493342), wk = 0.0028653 k( 40) = ( 0.4148936 -0.2117740 -0.1532640), wk = 0.0028653 k( 41) = ( 0.4255319 -0.2172041 -0.1571939), wk = 0.0028653 k( 42) = ( 0.4361702 -0.2226342 -0.1611237), wk = 0.0028653 k( 43) = ( 0.4468085 -0.2280643 -0.1650536), wk = 0.0028653 k( 44) = ( 0.4574468 -0.2334945 -0.1689834), wk = 0.0028653 k( 45) = ( 0.4680851 -0.2389246 -0.1729133), wk = 0.0028653 k( 46) = ( 0.4787234 -0.2443547 -0.1768431), wk = 0.0028653 k( 47) = ( 0.4893617 -0.2497848 -0.1807729), wk = 0.0028653 k( 48) = ( 0.5000000 -0.2552149 -0.1847028), wk = 0.0028653 k( 49) = ( 0.5000000 -0.2552149 -0.1847028), wk = 0.0028653 k( 50) = ( 0.5000000 -0.2478643 -0.1948596), wk = 0.0028653 k( 51) = ( 0.5000000 -0.2405137 -0.2050163), wk = 0.0028653 k( 52) = ( 0.5000000 -0.2331631 -0.2151731), wk = 0.0028653 k( 53) = ( 0.5000000 -0.2258124 -0.2253299), wk = 0.0028653 k( 54) = ( 0.5000000 -0.2184618 -0.2354866), wk = 0.0028653 k( 55) = ( 0.5000000 -0.2111112 -0.2456434), wk = 0.0028653 k( 56) = ( 0.5000000 -0.2037606 -0.2558002), wk = 0.0028653 k( 57) = ( 0.5000000 -0.1964100 -0.2659569), wk = 0.0028653 k( 58) = ( 0.5000000 -0.1890594 -0.2761137), wk = 0.0028653 k( 59) = ( 0.5000000 -0.1817088 -0.2862705), wk = 0.0028653 k( 60) = ( 0.5000000 -0.1743582 -0.2964273), wk = 0.0028653 k( 61) = ( 0.5000000 -0.1670076 -0.3065840), wk = 0.0028653 k( 62) = ( 0.5000000 -0.1596570 -0.3167408), wk = 0.0028653 k( 63) = ( 0.5000000 -0.1523064 -0.3268976), wk = 0.0028653 k( 64) = ( 0.5000000 -0.1449558 -0.3370543), wk = 0.0028653 k( 65) = ( 0.5000000 -0.1376052 -0.3472111), wk = 0.0028653 k( 66) = ( 0.5000000 -0.1302546 -0.3573679), wk = 0.0028653 k( 67) = ( 0.5000000 -0.1229040 -0.3675246), wk = 0.0028653 k( 68) = ( 0.5000000 -0.1155534 -0.3776814), wk = 0.0028653 k( 69) = ( 0.5000000 -0.1082028 -0.3878382), wk = 0.0028653 k( 70) = ( 0.5000000 -0.1008522 -0.3979949), wk = 0.0028653 k( 71) = ( 0.5000000 -0.0935016 -0.4081517), wk = 0.0028653 k( 72) = ( 0.5000000 -0.0861510 -0.4183085), wk = 0.0028653 k( 73) = ( 0.5000000 -0.0788003 -0.4284653), wk = 0.0028653 k( 74) = ( 0.5000000 -0.0714497 -0.4386220), wk = 0.0028653 k( 75) = ( 0.5000000 -0.0640991 -0.4487788), wk = 0.0028653 k( 76) = ( 0.5000000 -0.0567485 -0.4589356), wk = 0.0028653 k( 77) = ( 0.5000000 -0.0493979 -0.4690923), wk = 0.0028653 k( 78) = ( 0.5000000 -0.0420473 -0.4792491), wk = 0.0028653 k( 79) = ( 0.5000000 -0.0346967 -0.4894059), wk = 0.0028653 k( 80) = ( 0.5000000 -0.0273461 -0.4995626), wk = 0.0028653 k( 81) = ( 0.5000000 -0.0199955 -0.5097194), wk = 0.0028653 k( 82) = ( 0.5000000 -0.0126449 -0.5198762), wk = 0.0028653 k( 83) = ( 0.5000000 -0.0052943 -0.5300329), wk = 0.0028653 k( 84) = ( 0.5000000 0.0020563 -0.5401897), wk = 0.0028653 k( 85) = ( 0.5000000 0.0094069 -0.5503465), wk = 0.0028653 k( 86) = ( 0.5000000 0.0167575 -0.5605033), wk = 0.0028653 k( 87) = ( 0.5000000 0.0241081 -0.5706600), wk = 0.0028653 k( 88) = ( 0.5000000 0.0314587 -0.5808168), wk = 0.0028653 k( 89) = ( 0.5000000 0.0388093 -0.5909736), wk = 0.0028653 k( 90) = ( 0.7381184 0.1846110 -0.1478376), wk = 0.0028653 k( 91) = ( 0.7316828 0.1878959 -0.1378537), wk = 0.0028653 k( 92) = ( 0.7252471 0.1911808 -0.1278698), wk = 0.0028653 k( 93) = ( 0.7188115 0.1944658 -0.1178858), wk = 0.0028653 k( 94) = ( 0.7123759 0.1977507 -0.1079019), wk = 0.0028653 k( 95) = ( 0.7059402 0.2010357 -0.0979180), wk = 0.0028653 k( 96) = ( 0.6995046 0.2043206 -0.0879340), wk = 0.0028653 k( 97) = ( 0.6930690 0.2076055 -0.0779501), wk = 0.0028653 k( 98) = ( 0.6866333 0.2108905 -0.0679661), wk = 0.0028653 k( 99) = ( 0.6801977 0.2141754 -0.0579822), wk = 0.0028653 k( 100) = ( 0.6737621 0.2174603 -0.0479983), wk = 0.0028653 k( 101) = ( 0.6673264 0.2207453 -0.0380143), wk = 0.0028653 k( 102) = ( 0.6608908 0.2240302 -0.0280304), wk = 0.0028653 k( 103) = ( 0.6544552 0.2273152 -0.0180465), wk = 0.0028653 k( 104) = ( 0.6480195 0.2306001 -0.0080625), wk = 0.0028653 k( 105) = ( 0.6415839 0.2338850 0.0019214), wk = 0.0028653 k( 106) = ( 0.6351483 0.2371700 0.0119053), wk = 0.0028653 k( 107) = ( 0.6287126 0.2404549 0.0218893), wk = 0.0028653 k( 108) = ( 0.6222770 0.2437398 0.0318732), wk = 0.0028653 k( 109) = ( 0.6158414 0.2470248 0.0418571), wk = 0.0028653 k( 110) = ( 0.6094057 0.2503097 0.0518411), wk = 0.0028653 k( 111) = ( 0.6029701 0.2535947 0.0618250), wk = 0.0028653 k( 112) = ( 0.5965345 0.2568796 0.0718089), wk = 0.0028653 k( 113) = ( 0.5900988 0.2601645 0.0817929), wk = 0.0028653 k( 114) = ( 0.5836632 0.2634495 0.0917768), wk = 0.0028653 k( 115) = ( 0.5772276 0.2667344 0.1017608), wk = 0.0028653 k( 116) = ( 0.5707920 0.2700194 0.1117447), wk = 0.0028653 k( 117) = ( 0.5643563 0.2733043 0.1217286), wk = 0.0028653 k( 118) = ( 0.5579207 0.2765892 0.1317125), wk = 0.0028653 k( 119) = ( 0.5514851 0.2798742 0.1416965), wk = 0.0028653 k( 120) = ( 0.5450494 0.2831591 0.1516804), wk = 0.0028653 k( 121) = ( 0.5386138 0.2864440 0.1616644), wk = 0.0028653 k( 122) = ( 0.5321782 0.2897290 0.1716483), wk = 0.0028653 k( 123) = ( 0.5257425 0.2930139 0.1816322), wk = 0.0028653 k( 124) = ( 0.5193069 0.2962989 0.1916162), wk = 0.0028653 k( 125) = ( 0.5128713 0.2995838 0.2016001), wk = 0.0028653 k( 126) = ( 0.5064356 0.3028687 0.2115840), wk = 0.0028653 k( 127) = ( 0.5000000 0.3061537 0.2215680), wk = 0.0028653 k( 128) = ( 0.5000000 0.3061537 0.2215680), wk = 0.0028653 k( 129) = ( 0.4900000 0.3000306 0.2171366), wk = 0.0028653 k( 130) = ( 0.4800000 0.2939075 0.2127052), wk = 0.0028653 k( 131) = ( 0.4700000 0.2877844 0.2082739), wk = 0.0028653 k( 132) = ( 0.4600000 0.2816614 0.2038425), wk = 0.0028653 k( 133) = ( 0.4500000 0.2755383 0.1994112), wk = 0.0028653 k( 134) = ( 0.4400000 0.2694152 0.1949798), wk = 0.0028653 k( 135) = ( 0.4300000 0.2632922 0.1905485), wk = 0.0028653 k( 136) = ( 0.4200000 0.2571691 0.1861171), wk = 0.0028653 k( 137) = ( 0.4100000 0.2510460 0.1816857), wk = 0.0028653 k( 138) = ( 0.4000000 0.2449229 0.1772544), wk = 0.0028653 k( 139) = ( 0.3900000 0.2387999 0.1728230), wk = 0.0028653 k( 140) = ( 0.3800000 0.2326768 0.1683917), wk = 0.0028653 k( 141) = ( 0.3700000 0.2265537 0.1639603), wk = 0.0028653 k( 142) = ( 0.3600000 0.2204306 0.1595289), wk = 0.0028653 k( 143) = ( 0.3500000 0.2143076 0.1550976), wk = 0.0028653 k( 144) = ( 0.3400000 0.2081845 0.1506662), wk = 0.0028653 k( 145) = ( 0.3300000 0.2020614 0.1462349), wk = 0.0028653 k( 146) = ( 0.3200000 0.1959383 0.1418035), wk = 0.0028653 k( 147) = ( 0.3100000 0.1898153 0.1373721), wk = 0.0028653 k( 148) = ( 0.3000000 0.1836922 0.1329408), wk = 0.0028653 k( 149) = ( 0.2900000 0.1775691 0.1285094), wk = 0.0028653 k( 150) = ( 0.2800000 0.1714461 0.1240781), wk = 0.0028653 k( 151) = ( 0.2700000 0.1653230 0.1196467), wk = 0.0028653 k( 152) = ( 0.2600000 0.1591999 0.1152153), wk = 0.0028653 k( 153) = ( 0.2500000 0.1530768 0.1107840), wk = 0.0028653 k( 154) = ( 0.2400000 0.1469538 0.1063526), wk = 0.0028653 k( 155) = ( 0.2300000 0.1408307 0.1019213), wk = 0.0028653 k( 156) = ( 0.2200000 0.1347076 0.0974899), wk = 0.0028653 k( 157) = ( 0.2100000 0.1285845 0.0930585), wk = 0.0028653 k( 158) = ( 0.2000000 0.1224615 0.0886272), wk = 0.0028653 k( 159) = ( 0.1900000 0.1163384 0.0841958), wk = 0.0028653 k( 160) = ( 0.1800000 0.1102153 0.0797645), wk = 0.0028653 k( 161) = ( 0.1700000 0.1040922 0.0753331), wk = 0.0028653 k( 162) = ( 0.1600000 0.0979692 0.0709017), wk = 0.0028653 k( 163) = ( 0.1500000 0.0918461 0.0664704), wk = 0.0028653 k( 164) = ( 0.1400000 0.0857230 0.0620390), wk = 0.0028653 k( 165) = ( 0.1300000 0.0796000 0.0576077), wk = 0.0028653 k( 166) = ( 0.1200000 0.0734769 0.0531763), wk = 0.0028653 k( 167) = ( 0.1100000 0.0673538 0.0487450), wk = 0.0028653 k( 168) = ( 0.1000000 0.0612307 0.0443136), wk = 0.0028653 k( 169) = ( 0.0900000 0.0551077 0.0398822), wk = 0.0028653 k( 170) = ( 0.0800000 0.0489846 0.0354509), wk = 0.0028653 k( 171) = ( 0.0700000 0.0428615 0.0310195), wk = 0.0028653 k( 172) = ( 0.0600000 0.0367384 0.0265882), wk = 0.0028653 k( 173) = ( 0.0500000 0.0306154 0.0221568), wk = 0.0028653 k( 174) = ( 0.0400000 0.0244923 0.0177254), wk = 0.0028653 k( 175) = ( 0.0300000 0.0183692 0.0132941), wk = 0.0028653 k( 176) = ( 0.0200000 0.0122461 0.0088627), wk = 0.0028653 k( 177) = ( 0.0100000 0.0061231 0.0044314), wk = 0.0028653 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 179) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 180) = ( 0.0065680 -0.0033525 -0.0101892), wk = 0.0028653 k( 181) = ( 0.0131359 -0.0067049 -0.0203784), wk = 0.0028653 k( 182) = ( 0.0197038 -0.0100574 -0.0305676), wk = 0.0028653 k( 183) = ( 0.0262718 -0.0134099 -0.0407568), wk = 0.0028653 k( 184) = ( 0.0328397 -0.0167624 -0.0509460), wk = 0.0028653 k( 185) = ( 0.0394077 -0.0201148 -0.0611352), wk = 0.0028653 k( 186) = ( 0.0459756 -0.0234673 -0.0713244), wk = 0.0028653 k( 187) = ( 0.0525436 -0.0268198 -0.0815136), wk = 0.0028653 k( 188) = ( 0.0591115 -0.0301723 -0.0917028), wk = 0.0028653 k( 189) = ( 0.0656795 -0.0335247 -0.1018920), wk = 0.0028653 k( 190) = ( 0.0722474 -0.0368772 -0.1120812), wk = 0.0028653 k( 191) = ( 0.0788153 -0.0402297 -0.1222704), wk = 0.0028653 k( 192) = ( 0.0853833 -0.0435822 -0.1324596), wk = 0.0028653 k( 193) = ( 0.0919512 -0.0469346 -0.1426488), wk = 0.0028653 k( 194) = ( 0.0985192 -0.0502871 -0.1528380), wk = 0.0028653 k( 195) = ( 0.1050871 -0.0536396 -0.1630272), wk = 0.0028653 k( 196) = ( 0.1116551 -0.0569921 -0.1732164), wk = 0.0028653 k( 197) = ( 0.1182230 -0.0603445 -0.1834056), wk = 0.0028653 k( 198) = ( 0.1247910 -0.0636970 -0.1935948), wk = 0.0028653 k( 199) = ( 0.1313589 -0.0670495 -0.2037840), wk = 0.0028653 k( 200) = ( 0.1379268 -0.0704020 -0.2139732), wk = 0.0028653 k( 201) = ( 0.1444948 -0.0737544 -0.2241624), wk = 0.0028653 k( 202) = ( 0.1510627 -0.0771069 -0.2343516), wk = 0.0028653 k( 203) = ( 0.1576307 -0.0804594 -0.2445408), wk = 0.0028653 k( 204) = ( 0.1641986 -0.0838119 -0.2547300), wk = 0.0028653 k( 205) = ( 0.1707666 -0.0871643 -0.2649192), wk = 0.0028653 k( 206) = ( 0.1773345 -0.0905168 -0.2751084), wk = 0.0028653 k( 207) = ( 0.1839025 -0.0938693 -0.2852976), wk = 0.0028653 k( 208) = ( 0.1904704 -0.0972218 -0.2954868), wk = 0.0028653 k( 209) = ( 0.1970384 -0.1005742 -0.3056760), wk = 0.0028653 k( 210) = ( 0.2036063 -0.1039267 -0.3158652), wk = 0.0028653 k( 211) = ( 0.2101742 -0.1072792 -0.3260544), wk = 0.0028653 k( 212) = ( 0.2167422 -0.1106317 -0.3362436), wk = 0.0028653 k( 213) = ( 0.2233101 -0.1139841 -0.3464328), wk = 0.0028653 k( 214) = ( 0.2298781 -0.1173366 -0.3566220), wk = 0.0028653 k( 215) = ( 0.2364460 -0.1206891 -0.3668112), wk = 0.0028653 k( 216) = ( 0.2430140 -0.1240416 -0.3770004), wk = 0.0028653 k( 217) = ( 0.2495819 -0.1273940 -0.3871896), wk = 0.0028653 k( 218) = ( 0.2561499 -0.1307465 -0.3973788), wk = 0.0028653 k( 219) = ( 0.2627178 -0.1340990 -0.4075680), wk = 0.0028653 k( 220) = ( 0.2692857 -0.1374515 -0.4177572), wk = 0.0028653 k( 221) = ( 0.2758537 -0.1408039 -0.4279464), wk = 0.0028653 k( 222) = ( 0.2824216 -0.1441564 -0.4381356), wk = 0.0028653 k( 223) = ( 0.2889896 -0.1475089 -0.4483248), wk = 0.0028653 k( 224) = ( 0.2955575 -0.1508613 -0.4585140), wk = 0.0028653 k( 225) = ( 0.3021255 -0.1542138 -0.4687032), wk = 0.0028653 k( 226) = ( 0.3086934 -0.1575663 -0.4788924), wk = 0.0028653 k( 227) = ( 0.3152614 -0.1609188 -0.4890816), wk = 0.0028653 k( 228) = ( 0.3218293 -0.1642712 -0.4992708), wk = 0.0028653 k( 229) = ( 0.3283972 -0.1676237 -0.5094600), wk = 0.0028653 k( 230) = ( 0.3349652 -0.1709762 -0.5196492), wk = 0.0028653 k( 231) = ( 0.3415331 -0.1743287 -0.5298384), wk = 0.0028653 k( 232) = ( 0.3481011 -0.1776811 -0.5400276), wk = 0.0028653 k( 233) = ( 0.3546690 -0.1810336 -0.5502168), wk = 0.0028653 k( 234) = ( 0.3612370 -0.1843861 -0.5604060), wk = 0.0028653 k( 235) = ( 0.3678049 -0.1877386 -0.5705952), wk = 0.0028653 k( 236) = ( 0.3743729 -0.1910910 -0.5807844), wk = 0.0028653 k( 237) = ( 0.3809408 -0.1944435 -0.5909736), wk = 0.0028653 k( 238) = ( 0.6190592 0.1117102 -0.3694056), wk = 0.0028653 k( 239) = ( 0.6127929 0.1219440 -0.3694056), wk = 0.0028653 k( 240) = ( 0.6065266 0.1321779 -0.3694056), wk = 0.0028653 k( 241) = ( 0.6002604 0.1424118 -0.3694056), wk = 0.0028653 k( 242) = ( 0.5939941 0.1526456 -0.3694056), wk = 0.0028653 k( 243) = ( 0.5877278 0.1628795 -0.3694056), wk = 0.0028653 k( 244) = ( 0.5814615 0.1731134 -0.3694056), wk = 0.0028653 k( 245) = ( 0.5751953 0.1833472 -0.3694056), wk = 0.0028653 k( 246) = ( 0.5689290 0.1935811 -0.3694056), wk = 0.0028653 k( 247) = ( 0.5626627 0.2038150 -0.3694056), wk = 0.0028653 k( 248) = ( 0.5563965 0.2140488 -0.3694056), wk = 0.0028653 k( 249) = ( 0.5501302 0.2242827 -0.3694056), wk = 0.0028653 k( 250) = ( 0.5438639 0.2345166 -0.3694056), wk = 0.0028653 k( 251) = ( 0.5375976 0.2447504 -0.3694056), wk = 0.0028653 k( 252) = ( 0.5313314 0.2549843 -0.3694056), wk = 0.0028653 k( 253) = ( 0.5250651 0.2652182 -0.3694056), wk = 0.0028653 k( 254) = ( 0.5187988 0.2754521 -0.3694056), wk = 0.0028653 k( 255) = ( 0.5125325 0.2856859 -0.3694056), wk = 0.0028653 k( 256) = ( 0.5062663 0.2959198 -0.3694056), wk = 0.0028653 k( 257) = ( 0.5000000 0.3061537 -0.3694056), wk = 0.0028653 k( 258) = ( 0.5000000 0.3061537 -0.3694056), wk = 0.0028653 k( 259) = ( 0.5056695 0.3096251 -0.3588547), wk = 0.0028653 k( 260) = ( 0.5113390 0.3130966 -0.3483039), wk = 0.0028653 k( 261) = ( 0.5170085 0.3165681 -0.3377530), wk = 0.0028653 k( 262) = ( 0.5226779 0.3200395 -0.3272022), wk = 0.0028653 k( 263) = ( 0.5283474 0.3235110 -0.3166513), wk = 0.0028653 k( 264) = ( 0.5340169 0.3269825 -0.3061005), wk = 0.0028653 k( 265) = ( 0.5396864 0.3304539 -0.2955496), wk = 0.0028653 k( 266) = ( 0.5453559 0.3339254 -0.2849987), wk = 0.0028653 k( 267) = ( 0.5510254 0.3373969 -0.2744479), wk = 0.0028653 k( 268) = ( 0.5566948 0.3408683 -0.2638970), wk = 0.0028653 k( 269) = ( 0.5623643 0.3443398 -0.2533462), wk = 0.0028653 k( 270) = ( 0.5680338 0.3478113 -0.2427953), wk = 0.0028653 k( 271) = ( 0.5737033 0.3512827 -0.2322445), wk = 0.0028653 k( 272) = ( 0.5793728 0.3547542 -0.2216936), wk = 0.0028653 k( 273) = ( 0.5850423 0.3582257 -0.2111428), wk = 0.0028653 k( 274) = ( 0.5907118 0.3616971 -0.2005919), wk = 0.0028653 k( 275) = ( 0.5963812 0.3651686 -0.1900410), wk = 0.0028653 k( 276) = ( 0.6020507 0.3686401 -0.1794902), wk = 0.0028653 k( 277) = ( 0.6077202 0.3721115 -0.1689393), wk = 0.0028653 k( 278) = ( 0.6133897 0.3755830 -0.1583885), wk = 0.0028653 k( 279) = ( 0.6190592 0.3790545 -0.1478376), wk = 0.0028653 k( 280) = ( 0.6190592 0.3790545 -0.1478376), wk = 0.0028653 k( 281) = ( 0.6153386 0.3767763 -0.1362937), wk = 0.0028653 k( 282) = ( 0.6116180 0.3744982 -0.1247498), wk = 0.0028653 k( 283) = ( 0.6078974 0.3722200 -0.1132059), wk = 0.0028653 k( 284) = ( 0.6041768 0.3699419 -0.1016619), wk = 0.0028653 k( 285) = ( 0.6004562 0.3676637 -0.0901180), wk = 0.0028653 k( 286) = ( 0.5967356 0.3653856 -0.0785741), wk = 0.0028653 k( 287) = ( 0.5930150 0.3631074 -0.0670301), wk = 0.0028653 k( 288) = ( 0.5892944 0.3608293 -0.0554862), wk = 0.0028653 k( 289) = ( 0.5855738 0.3585511 -0.0439423), wk = 0.0028653 k( 290) = ( 0.5818532 0.3562730 -0.0323984), wk = 0.0028653 k( 291) = ( 0.5781326 0.3539948 -0.0208545), wk = 0.0028653 k( 292) = ( 0.5744120 0.3517167 -0.0093105), wk = 0.0028653 k( 293) = ( 0.5706914 0.3494385 0.0022334), wk = 0.0028653 k( 294) = ( 0.5669708 0.3471604 0.0137773), wk = 0.0028653 k( 295) = ( 0.5632502 0.3448822 0.0253212), wk = 0.0028653 k( 296) = ( 0.5595296 0.3426041 0.0368652), wk = 0.0028653 k( 297) = ( 0.5558090 0.3403259 0.0484091), wk = 0.0028653 k( 298) = ( 0.5520884 0.3380478 0.0599530), wk = 0.0028653 k( 299) = ( 0.5483678 0.3357696 0.0714969), wk = 0.0028653 k( 300) = ( 0.5446472 0.3334915 0.0830409), wk = 0.0028653 k( 301) = ( 0.5409266 0.3312133 0.0945848), wk = 0.0028653 k( 302) = ( 0.5372060 0.3289352 0.1061287), wk = 0.0028653 k( 303) = ( 0.5334854 0.3266570 0.1176726), wk = 0.0028653 k( 304) = ( 0.5297648 0.3243789 0.1292166), wk = 0.0028653 k( 305) = ( 0.5260442 0.3221007 0.1407605), wk = 0.0028653 k( 306) = ( 0.5223236 0.3198226 0.1523044), wk = 0.0028653 k( 307) = ( 0.5186030 0.3175444 0.1638483), wk = 0.0028653 k( 308) = ( 0.5148824 0.3152663 0.1753923), wk = 0.0028653 k( 309) = ( 0.5111618 0.3129881 0.1869362), wk = 0.0028653 k( 310) = ( 0.5074412 0.3107100 0.1984801), wk = 0.0028653 k( 311) = ( 0.5037206 0.3084318 0.2100240), wk = 0.0028653 k( 312) = ( 0.5000000 0.3061537 0.2215680), wk = 0.0028653 k( 313) = ( 0.5000000 -0.2552149 -0.1847028), wk = 0.0028653 k( 314) = ( 0.5066144 -0.2467106 -0.1785481), wk = 0.0028653 k( 315) = ( 0.5132288 -0.2382063 -0.1723935), wk = 0.0028653 k( 316) = ( 0.5198432 -0.2297021 -0.1662388), wk = 0.0028653 k( 317) = ( 0.5264576 -0.2211978 -0.1600841), wk = 0.0028653 k( 318) = ( 0.5330720 -0.2126935 -0.1539295), wk = 0.0028653 k( 319) = ( 0.5396864 -0.2041892 -0.1477748), wk = 0.0028653 k( 320) = ( 0.5463008 -0.1956850 -0.1416201), wk = 0.0028653 k( 321) = ( 0.5529152 -0.1871807 -0.1354655), wk = 0.0028653 k( 322) = ( 0.5595296 -0.1786764 -0.1293108), wk = 0.0028653 k( 323) = ( 0.5661440 -0.1701722 -0.1231561), wk = 0.0028653 k( 324) = ( 0.5727584 -0.1616679 -0.1170015), wk = 0.0028653 k( 325) = ( 0.5793728 -0.1531636 -0.1108468), wk = 0.0028653 k( 326) = ( 0.5859872 -0.1446594 -0.1046921), wk = 0.0028653 k( 327) = ( 0.5926016 -0.1361551 -0.0985375), wk = 0.0028653 k( 328) = ( 0.5992160 -0.1276508 -0.0923828), wk = 0.0028653 k( 329) = ( 0.6058304 -0.1191466 -0.0862281), wk = 0.0028653 k( 330) = ( 0.6124448 -0.1106423 -0.0800735), wk = 0.0028653 k( 331) = ( 0.6190592 -0.1021380 -0.0739188), wk = 0.0028653 k( 332) = ( 0.6256736 -0.0936338 -0.0677642), wk = 0.0028653 k( 333) = ( 0.6322880 -0.0851295 -0.0616095), wk = 0.0028653 k( 334) = ( 0.6389024 -0.0766252 -0.0554548), wk = 0.0028653 k( 335) = ( 0.6455168 -0.0681210 -0.0493002), wk = 0.0028653 k( 336) = ( 0.6521312 -0.0596167 -0.0431455), wk = 0.0028653 k( 337) = ( 0.6587456 -0.0511124 -0.0369908), wk = 0.0028653 k( 338) = ( 0.6653600 -0.0426082 -0.0308362), wk = 0.0028653 k( 339) = ( 0.6719744 -0.0341039 -0.0246815), wk = 0.0028653 k( 340) = ( 0.6785888 -0.0255996 -0.0185268), wk = 0.0028653 k( 341) = ( 0.6852032 -0.0170953 -0.0123722), wk = 0.0028653 k( 342) = ( 0.6918176 -0.0085911 -0.0062175), wk = 0.0028653 k( 343) = ( 0.6984320 -0.0000868 -0.0000628), wk = 0.0028653 k( 344) = ( 0.7050464 0.0084175 0.0060918), wk = 0.0028653 k( 345) = ( 0.7116608 0.0169217 0.0122465), wk = 0.0028653 k( 346) = ( 0.7182752 0.0254260 0.0184012), wk = 0.0028653 k( 347) = ( 0.7248896 0.0339303 0.0245558), wk = 0.0028653 k( 348) = ( 0.7315040 0.0424345 0.0307105), wk = 0.0028653 k( 349) = ( 0.7381184 0.0509388 0.0368652), wk = 0.0028653 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 2) = ( 0.0106383 0.0000000 0.0000000), wk = 0.0028653 k( 3) = ( 0.0212766 0.0000000 0.0000000), wk = 0.0028653 k( 4) = ( 0.0319149 0.0000000 0.0000000), wk = 0.0028653 k( 5) = ( 0.0425532 0.0000000 0.0000000), wk = 0.0028653 k( 6) = ( 0.0531915 -0.0000000 -0.0000000), wk = 0.0028653 k( 7) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0028653 k( 8) = ( 0.0744681 0.0000000 0.0000000), wk = 0.0028653 k( 9) = ( 0.0851064 0.0000000 0.0000000), wk = 0.0028653 k( 10) = ( 0.0957447 0.0000000 0.0000000), wk = 0.0028653 k( 11) = ( 0.1063830 -0.0000000 -0.0000000), wk = 0.0028653 k( 12) = ( 0.1170213 0.0000000 0.0000000), wk = 0.0028653 k( 13) = ( 0.1276596 0.0000000 0.0000000), wk = 0.0028653 k( 14) = ( 0.1382979 -0.0000000 0.0000000), wk = 0.0028653 k( 15) = ( 0.1489362 -0.0000000 0.0000000), wk = 0.0028653 k( 16) = ( 0.1595745 0.0000000 0.0000000), wk = 0.0028653 k( 17) = ( 0.1702128 0.0000000 0.0000000), wk = 0.0028653 k( 18) = ( 0.1808511 -0.0000000 0.0000000), wk = 0.0028653 k( 19) = ( 0.1914894 0.0000000 0.0000000), wk = 0.0028653 k( 20) = ( 0.2021277 0.0000000 0.0000000), wk = 0.0028653 k( 21) = ( 0.2127660 -0.0000000 -0.0000000), wk = 0.0028653 k( 22) = ( 0.2234043 0.0000000 0.0000000), wk = 0.0028653 k( 23) = ( 0.2340425 0.0000000 0.0000000), wk = 0.0028653 k( 24) = ( 0.2446809 0.0000000 0.0000000), wk = 0.0028653 k( 25) = ( 0.2553191 0.0000000 0.0000000), wk = 0.0028653 k( 26) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0028653 k( 27) = ( 0.2765957 -0.0000000 0.0000000), wk = 0.0028653 k( 28) = ( 0.2872340 -0.0000000 0.0000000), wk = 0.0028653 k( 29) = ( 0.2978723 -0.0000000 0.0000000), wk = 0.0028653 k( 30) = ( 0.3085106 -0.0000000 -0.0000000), wk = 0.0028653 k( 31) = ( 0.3191489 0.0000000 0.0000000), wk = 0.0028653 k( 32) = ( 0.3297872 0.0000000 0.0000000), wk = 0.0028653 k( 33) = ( 0.3404255 0.0000000 -0.0000000), wk = 0.0028653 k( 34) = ( 0.3510638 0.0000000 0.0000000), wk = 0.0028653 k( 35) = ( 0.3617021 0.0000000 0.0000000), wk = 0.0028653 k( 36) = ( 0.3723404 0.0000000 0.0000000), wk = 0.0028653 k( 37) = ( 0.3829787 0.0000000 0.0000000), wk = 0.0028653 k( 38) = ( 0.3936170 0.0000000 0.0000000), wk = 0.0028653 k( 39) = ( 0.4042553 0.0000000 0.0000000), wk = 0.0028653 k( 40) = ( 0.4148936 0.0000000 0.0000000), wk = 0.0028653 k( 41) = ( 0.4255319 0.0000000 0.0000000), wk = 0.0028653 k( 42) = ( 0.4361702 0.0000000 0.0000000), wk = 0.0028653 k( 43) = ( 0.4468085 0.0000000 -0.0000000), wk = 0.0028653 k( 44) = ( 0.4574468 0.0000000 0.0000000), wk = 0.0028653 k( 45) = ( 0.4680851 0.0000000 0.0000000), wk = 0.0028653 k( 46) = ( 0.4787234 -0.0000000 -0.0000000), wk = 0.0028653 k( 47) = ( 0.4893617 0.0000000 0.0000000), wk = 0.0028653 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 50) = ( 0.5000000 0.0065470 -0.0065470), wk = 0.0028653 k( 51) = ( 0.5000000 0.0130941 -0.0130941), wk = 0.0028653 k( 52) = ( 0.5000000 0.0196411 -0.0196411), wk = 0.0028653 k( 53) = ( 0.5000000 0.0261882 -0.0261882), wk = 0.0028653 k( 54) = ( 0.5000000 0.0327352 -0.0327352), wk = 0.0028653 k( 55) = ( 0.5000000 0.0392822 -0.0392822), wk = 0.0028653 k( 56) = ( 0.5000000 0.0458293 -0.0458293), wk = 0.0028653 k( 57) = ( 0.5000000 0.0523763 -0.0523763), wk = 0.0028653 k( 58) = ( 0.5000000 0.0589234 -0.0589234), wk = 0.0028653 k( 59) = ( 0.5000000 0.0654704 -0.0654704), wk = 0.0028653 k( 60) = ( 0.5000000 0.0720175 -0.0720174), wk = 0.0028653 k( 61) = ( 0.5000000 0.0785645 -0.0785645), wk = 0.0028653 k( 62) = ( 0.5000000 0.0851115 -0.0851115), wk = 0.0028653 k( 63) = ( 0.5000000 0.0916586 -0.0916586), wk = 0.0028653 k( 64) = ( 0.5000000 0.0982056 -0.0982056), wk = 0.0028653 k( 65) = ( 0.5000000 0.1047527 -0.1047527), wk = 0.0028653 k( 66) = ( 0.5000000 0.1112997 -0.1112997), wk = 0.0028653 k( 67) = ( 0.5000000 0.1178467 -0.1178467), wk = 0.0028653 k( 68) = ( 0.5000000 0.1243938 -0.1243938), wk = 0.0028653 k( 69) = ( 0.5000000 0.1309408 -0.1309408), wk = 0.0028653 k( 70) = ( 0.5000000 0.1374879 -0.1374878), wk = 0.0028653 k( 71) = ( 0.5000000 0.1440349 -0.1440349), wk = 0.0028653 k( 72) = ( 0.5000000 0.1505819 -0.1505819), wk = 0.0028653 k( 73) = ( 0.5000000 0.1571290 -0.1571290), wk = 0.0028653 k( 74) = ( 0.5000000 0.1636760 -0.1636760), wk = 0.0028653 k( 75) = ( 0.5000000 0.1702231 -0.1702230), wk = 0.0028653 k( 76) = ( 0.5000000 0.1767701 -0.1767701), wk = 0.0028653 k( 77) = ( 0.5000000 0.1833171 -0.1833171), wk = 0.0028653 k( 78) = ( 0.5000000 0.1898642 -0.1898642), wk = 0.0028653 k( 79) = ( 0.5000000 0.1964112 -0.1964112), wk = 0.0028653 k( 80) = ( 0.5000000 0.2029583 -0.2029583), wk = 0.0028653 k( 81) = ( 0.5000000 0.2095053 -0.2095053), wk = 0.0028653 k( 82) = ( 0.5000000 0.2160523 -0.2160523), wk = 0.0028653 k( 83) = ( 0.5000000 0.2225994 -0.2225994), wk = 0.0028653 k( 84) = ( 0.5000000 0.2291464 -0.2291464), wk = 0.0028653 k( 85) = ( 0.5000000 0.2356935 -0.2356935), wk = 0.0028653 k( 86) = ( 0.5000000 0.2422405 -0.2422405), wk = 0.0028653 k( 87) = ( 0.5000000 0.2487875 -0.2487875), wk = 0.0028653 k( 88) = ( 0.5000000 0.2553346 -0.2553346), wk = 0.0028653 k( 89) = ( 0.5000000 0.2618816 -0.2618816), wk = 0.0028653 k( 90) = ( 0.7381184 0.5000000 0.2618816), wk = 0.0028653 k( 91) = ( 0.7316828 0.5000000 0.2683173), wk = 0.0028653 k( 92) = ( 0.7252471 0.5000000 0.2747529), wk = 0.0028653 k( 93) = ( 0.7188115 0.5000000 0.2811885), wk = 0.0028653 k( 94) = ( 0.7123759 0.5000000 0.2876242), wk = 0.0028653 k( 95) = ( 0.7059402 0.5000000 0.2940598), wk = 0.0028653 k( 96) = ( 0.6995046 0.5000000 0.3004954), wk = 0.0028653 k( 97) = ( 0.6930690 0.5000000 0.3069310), wk = 0.0028653 k( 98) = ( 0.6866333 0.5000000 0.3133667), wk = 0.0028653 k( 99) = ( 0.6801977 0.5000000 0.3198023), wk = 0.0028653 k( 100) = ( 0.6737621 0.5000000 0.3262379), wk = 0.0028653 k( 101) = ( 0.6673264 0.5000000 0.3326736), wk = 0.0028653 k( 102) = ( 0.6608908 0.5000000 0.3391092), wk = 0.0028653 k( 103) = ( 0.6544552 0.5000000 0.3455448), wk = 0.0028653 k( 104) = ( 0.6480195 0.5000000 0.3519805), wk = 0.0028653 k( 105) = ( 0.6415839 0.5000000 0.3584161), wk = 0.0028653 k( 106) = ( 0.6351483 0.5000000 0.3648517), wk = 0.0028653 k( 107) = ( 0.6287126 0.5000000 0.3712874), wk = 0.0028653 k( 108) = ( 0.6222770 0.5000000 0.3777230), wk = 0.0028653 k( 109) = ( 0.6158414 0.5000000 0.3841586), wk = 0.0028653 k( 110) = ( 0.6094057 0.5000000 0.3905943), wk = 0.0028653 k( 111) = ( 0.6029701 0.5000000 0.3970299), wk = 0.0028653 k( 112) = ( 0.5965345 0.5000000 0.4034655), wk = 0.0028653 k( 113) = ( 0.5900988 0.5000000 0.4099012), wk = 0.0028653 k( 114) = ( 0.5836632 0.5000000 0.4163368), wk = 0.0028653 k( 115) = ( 0.5772276 0.5000000 0.4227724), wk = 0.0028653 k( 116) = ( 0.5707920 0.5000000 0.4292081), wk = 0.0028653 k( 117) = ( 0.5643563 0.5000000 0.4356437), wk = 0.0028653 k( 118) = ( 0.5579207 0.5000000 0.4420793), wk = 0.0028653 k( 119) = ( 0.5514851 0.5000000 0.4485150), wk = 0.0028653 k( 120) = ( 0.5450494 0.5000000 0.4549506), wk = 0.0028653 k( 121) = ( 0.5386138 0.5000000 0.4613862), wk = 0.0028653 k( 122) = ( 0.5321782 0.5000000 0.4678218), wk = 0.0028653 k( 123) = ( 0.5257425 0.5000000 0.4742575), wk = 0.0028653 k( 124) = ( 0.5193069 0.5000000 0.4806931), wk = 0.0028653 k( 125) = ( 0.5128713 0.5000000 0.4871287), wk = 0.0028653 k( 126) = ( 0.5064356 0.5000000 0.4935644), wk = 0.0028653 k( 127) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028653 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028653 k( 129) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0028653 k( 130) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0028653 k( 131) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0028653 k( 132) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0028653 k( 133) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0028653 k( 134) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0028653 k( 135) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0028653 k( 136) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0028653 k( 137) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0028653 k( 138) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0028653 k( 139) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0028653 k( 140) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0028653 k( 141) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0028653 k( 142) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0028653 k( 143) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0028653 k( 144) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0028653 k( 145) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0028653 k( 146) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0028653 k( 147) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0028653 k( 148) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0028653 k( 149) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0028653 k( 150) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0028653 k( 151) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0028653 k( 152) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0028653 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028653 k( 154) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0028653 k( 155) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0028653 k( 156) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0028653 k( 157) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0028653 k( 158) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0028653 k( 159) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0028653 k( 160) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0028653 k( 161) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0028653 k( 162) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0028653 k( 163) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0028653 k( 164) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0028653 k( 165) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0028653 k( 166) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0028653 k( 167) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0028653 k( 168) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0028653 k( 169) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0028653 k( 170) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0028653 k( 171) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0028653 k( 172) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0028653 k( 173) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0028653 k( 174) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0028653 k( 175) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0028653 k( 176) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0028653 k( 177) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0028653 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 179) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028653 k( 180) = ( 0.0065680 0.0000000 -0.0065680), wk = 0.0028653 k( 181) = ( 0.0131359 0.0000000 -0.0131359), wk = 0.0028653 k( 182) = ( 0.0197038 0.0000000 -0.0197038), wk = 0.0028653 k( 183) = ( 0.0262718 0.0000000 -0.0262718), wk = 0.0028653 k( 184) = ( 0.0328397 0.0000000 -0.0328397), wk = 0.0028653 k( 185) = ( 0.0394077 0.0000000 -0.0394077), wk = 0.0028653 k( 186) = ( 0.0459756 0.0000000 -0.0459756), wk = 0.0028653 k( 187) = ( 0.0525436 0.0000000 -0.0525436), wk = 0.0028653 k( 188) = ( 0.0591115 -0.0000000 -0.0591115), wk = 0.0028653 k( 189) = ( 0.0656795 0.0000000 -0.0656795), wk = 0.0028653 k( 190) = ( 0.0722474 0.0000000 -0.0722474), wk = 0.0028653 k( 191) = ( 0.0788153 0.0000000 -0.0788153), wk = 0.0028653 k( 192) = ( 0.0853833 -0.0000000 -0.0853833), wk = 0.0028653 k( 193) = ( 0.0919512 -0.0000000 -0.0919512), wk = 0.0028653 k( 194) = ( 0.0985192 0.0000000 -0.0985192), wk = 0.0028653 k( 195) = ( 0.1050871 0.0000000 -0.1050871), wk = 0.0028653 k( 196) = ( 0.1116551 -0.0000000 -0.1116551), wk = 0.0028653 k( 197) = ( 0.1182230 0.0000000 -0.1182230), wk = 0.0028653 k( 198) = ( 0.1247910 0.0000000 -0.1247910), wk = 0.0028653 k( 199) = ( 0.1313589 0.0000000 -0.1313589), wk = 0.0028653 k( 200) = ( 0.1379268 0.0000000 -0.1379269), wk = 0.0028653 k( 201) = ( 0.1444948 0.0000000 -0.1444948), wk = 0.0028653 k( 202) = ( 0.1510627 0.0000000 -0.1510627), wk = 0.0028653 k( 203) = ( 0.1576307 0.0000000 -0.1576307), wk = 0.0028653 k( 204) = ( 0.1641986 0.0000000 -0.1641986), wk = 0.0028653 k( 205) = ( 0.1707666 0.0000000 -0.1707666), wk = 0.0028653 k( 206) = ( 0.1773345 -0.0000000 -0.1773345), wk = 0.0028653 k( 207) = ( 0.1839025 -0.0000000 -0.1839025), wk = 0.0028653 k( 208) = ( 0.1904704 0.0000000 -0.1904704), wk = 0.0028653 k( 209) = ( 0.1970384 0.0000000 -0.1970384), wk = 0.0028653 k( 210) = ( 0.2036063 0.0000000 -0.2036063), wk = 0.0028653 k( 211) = ( 0.2101742 0.0000000 -0.2101742), wk = 0.0028653 k( 212) = ( 0.2167422 0.0000000 -0.2167422), wk = 0.0028653 k( 213) = ( 0.2233101 0.0000000 -0.2233101), wk = 0.0028653 k( 214) = ( 0.2298781 -0.0000000 -0.2298781), wk = 0.0028653 k( 215) = ( 0.2364460 0.0000000 -0.2364460), wk = 0.0028653 k( 216) = ( 0.2430140 0.0000000 -0.2430140), wk = 0.0028653 k( 217) = ( 0.2495819 0.0000000 -0.2495819), wk = 0.0028653 k( 218) = ( 0.2561499 0.0000000 -0.2561499), wk = 0.0028653 k( 219) = ( 0.2627178 0.0000000 -0.2627178), wk = 0.0028653 k( 220) = ( 0.2692857 -0.0000000 -0.2692858), wk = 0.0028653 k( 221) = ( 0.2758537 0.0000000 -0.2758537), wk = 0.0028653 k( 222) = ( 0.2824216 -0.0000000 -0.2824216), wk = 0.0028653 k( 223) = ( 0.2889896 0.0000000 -0.2889896), wk = 0.0028653 k( 224) = ( 0.2955575 0.0000000 -0.2955575), wk = 0.0028653 k( 225) = ( 0.3021255 0.0000000 -0.3021255), wk = 0.0028653 k( 226) = ( 0.3086934 0.0000000 -0.3086934), wk = 0.0028653 k( 227) = ( 0.3152614 0.0000000 -0.3152614), wk = 0.0028653 k( 228) = ( 0.3218293 0.0000000 -0.3218293), wk = 0.0028653 k( 229) = ( 0.3283972 0.0000000 -0.3283972), wk = 0.0028653 k( 230) = ( 0.3349652 0.0000000 -0.3349652), wk = 0.0028653 k( 231) = ( 0.3415331 0.0000000 -0.3415331), wk = 0.0028653 k( 232) = ( 0.3481011 0.0000000 -0.3481011), wk = 0.0028653 k( 233) = ( 0.3546690 -0.0000000 -0.3546690), wk = 0.0028653 k( 234) = ( 0.3612370 0.0000000 -0.3612370), wk = 0.0028653 k( 235) = ( 0.3678049 -0.0000000 -0.3678049), wk = 0.0028653 k( 236) = ( 0.3743729 0.0000000 -0.3743729), wk = 0.0028653 k( 237) = ( 0.3809408 -0.0000000 -0.3809408), wk = 0.0028653 k( 238) = ( 0.6190592 0.3809408 -0.0000000), wk = 0.0028653 k( 239) = ( 0.6127929 0.3872071 0.0000000), wk = 0.0028653 k( 240) = ( 0.6065266 0.3934734 -0.0000000), wk = 0.0028653 k( 241) = ( 0.6002604 0.3997396 -0.0000000), wk = 0.0028653 k( 242) = ( 0.5939941 0.4060059 -0.0000000), wk = 0.0028653 k( 243) = ( 0.5877278 0.4122722 -0.0000000), wk = 0.0028653 k( 244) = ( 0.5814615 0.4185385 -0.0000000), wk = 0.0028653 k( 245) = ( 0.5751953 0.4248047 0.0000000), wk = 0.0028653 k( 246) = ( 0.5689290 0.4310710 -0.0000000), wk = 0.0028653 k( 247) = ( 0.5626627 0.4373373 0.0000000), wk = 0.0028653 k( 248) = ( 0.5563965 0.4436035 0.0000000), wk = 0.0028653 k( 249) = ( 0.5501302 0.4498698 -0.0000000), wk = 0.0028653 k( 250) = ( 0.5438639 0.4561361 -0.0000000), wk = 0.0028653 k( 251) = ( 0.5375976 0.4624024 -0.0000000), wk = 0.0028653 k( 252) = ( 0.5313314 0.4686686 -0.0000000), wk = 0.0028653 k( 253) = ( 0.5250651 0.4749349 0.0000000), wk = 0.0028653 k( 254) = ( 0.5187988 0.4812012 0.0000000), wk = 0.0028653 k( 255) = ( 0.5125325 0.4874675 0.0000000), wk = 0.0028653 k( 256) = ( 0.5062663 0.4937337 -0.0000000), wk = 0.0028653 k( 257) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028653 k( 258) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028653 k( 259) = ( 0.5056695 0.5056695 0.0124706), wk = 0.0028653 k( 260) = ( 0.5113390 0.5113390 0.0249411), wk = 0.0028653 k( 261) = ( 0.5170085 0.5170085 0.0374117), wk = 0.0028653 k( 262) = ( 0.5226779 0.5226779 0.0498822), wk = 0.0028653 k( 263) = ( 0.5283474 0.5283474 0.0623528), wk = 0.0028653 k( 264) = ( 0.5340169 0.5340169 0.0748233), wk = 0.0028653 k( 265) = ( 0.5396864 0.5396864 0.0872939), wk = 0.0028653 k( 266) = ( 0.5453559 0.5453559 0.0997644), wk = 0.0028653 k( 267) = ( 0.5510254 0.5510254 0.1122350), wk = 0.0028653 k( 268) = ( 0.5566948 0.5566948 0.1247055), wk = 0.0028653 k( 269) = ( 0.5623643 0.5623643 0.1371761), wk = 0.0028653 k( 270) = ( 0.5680338 0.5680338 0.1496466), wk = 0.0028653 k( 271) = ( 0.5737033 0.5737033 0.1621172), wk = 0.0028653 k( 272) = ( 0.5793728 0.5793728 0.1745878), wk = 0.0028653 k( 273) = ( 0.5850423 0.5850423 0.1870583), wk = 0.0028653 k( 274) = ( 0.5907118 0.5907118 0.1995289), wk = 0.0028653 k( 275) = ( 0.5963812 0.5963812 0.2119994), wk = 0.0028653 k( 276) = ( 0.6020507 0.6020507 0.2244700), wk = 0.0028653 k( 277) = ( 0.6077202 0.6077202 0.2369405), wk = 0.0028653 k( 278) = ( 0.6133897 0.6133897 0.2494111), wk = 0.0028653 k( 279) = ( 0.6190592 0.6190592 0.2618816), wk = 0.0028653 k( 280) = ( 0.6190592 0.6190592 0.2618816), wk = 0.0028653 k( 281) = ( 0.6153386 0.6153386 0.2693228), wk = 0.0028653 k( 282) = ( 0.6116180 0.6116180 0.2767640), wk = 0.0028653 k( 283) = ( 0.6078974 0.6078974 0.2842052), wk = 0.0028653 k( 284) = ( 0.6041768 0.6041768 0.2916464), wk = 0.0028653 k( 285) = ( 0.6004562 0.6004562 0.2990876), wk = 0.0028653 k( 286) = ( 0.5967356 0.5967356 0.3065288), wk = 0.0028653 k( 287) = ( 0.5930150 0.5930150 0.3139700), wk = 0.0028653 k( 288) = ( 0.5892944 0.5892944 0.3214112), wk = 0.0028653 k( 289) = ( 0.5855738 0.5855738 0.3288524), wk = 0.0028653 k( 290) = ( 0.5818532 0.5818532 0.3362936), wk = 0.0028653 k( 291) = ( 0.5781326 0.5781326 0.3437348), wk = 0.0028653 k( 292) = ( 0.5744120 0.5744120 0.3511760), wk = 0.0028653 k( 293) = ( 0.5706914 0.5706914 0.3586172), wk = 0.0028653 k( 294) = ( 0.5669708 0.5669708 0.3660584), wk = 0.0028653 k( 295) = ( 0.5632502 0.5632502 0.3734996), wk = 0.0028653 k( 296) = ( 0.5595296 0.5595296 0.3809408), wk = 0.0028653 k( 297) = ( 0.5558090 0.5558090 0.3883820), wk = 0.0028653 k( 298) = ( 0.5520884 0.5520884 0.3958232), wk = 0.0028653 k( 299) = ( 0.5483678 0.5483678 0.4032644), wk = 0.0028653 k( 300) = ( 0.5446472 0.5446472 0.4107056), wk = 0.0028653 k( 301) = ( 0.5409266 0.5409266 0.4181468), wk = 0.0028653 k( 302) = ( 0.5372060 0.5372060 0.4255880), wk = 0.0028653 k( 303) = ( 0.5334854 0.5334854 0.4330292), wk = 0.0028653 k( 304) = ( 0.5297648 0.5297648 0.4404704), wk = 0.0028653 k( 305) = ( 0.5260442 0.5260442 0.4479116), wk = 0.0028653 k( 306) = ( 0.5223236 0.5223236 0.4553528), wk = 0.0028653 k( 307) = ( 0.5186030 0.5186030 0.4627940), wk = 0.0028653 k( 308) = ( 0.5148824 0.5148824 0.4702352), wk = 0.0028653 k( 309) = ( 0.5111618 0.5111618 0.4776764), wk = 0.0028653 k( 310) = ( 0.5074412 0.5074412 0.4851176), wk = 0.0028653 k( 311) = ( 0.5037206 0.5037206 0.4925588), wk = 0.0028653 k( 312) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028653 k( 313) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028653 k( 314) = ( 0.5066144 0.0105817 0.0105817), wk = 0.0028653 k( 315) = ( 0.5132288 0.0211634 0.0211634), wk = 0.0028653 k( 316) = ( 0.5198432 0.0317451 0.0317451), wk = 0.0028653 k( 317) = ( 0.5264576 0.0423268 0.0423268), wk = 0.0028653 k( 318) = ( 0.5330720 0.0529085 0.0529085), wk = 0.0028653 k( 319) = ( 0.5396864 0.0634901 0.0634901), wk = 0.0028653 k( 320) = ( 0.5463008 0.0740718 0.0740718), wk = 0.0028653 k( 321) = ( 0.5529152 0.0846535 0.0846535), wk = 0.0028653 k( 322) = ( 0.5595296 0.0952352 0.0952352), wk = 0.0028653 k( 323) = ( 0.5661440 0.1058169 0.1058169), wk = 0.0028653 k( 324) = ( 0.5727584 0.1163986 0.1163986), wk = 0.0028653 k( 325) = ( 0.5793728 0.1269803 0.1269803), wk = 0.0028653 k( 326) = ( 0.5859872 0.1375620 0.1375620), wk = 0.0028653 k( 327) = ( 0.5926016 0.1481436 0.1481436), wk = 0.0028653 k( 328) = ( 0.5992160 0.1587253 0.1587253), wk = 0.0028653 k( 329) = ( 0.6058304 0.1693070 0.1693070), wk = 0.0028653 k( 330) = ( 0.6124448 0.1798887 0.1798887), wk = 0.0028653 k( 331) = ( 0.6190592 0.1904704 0.1904704), wk = 0.0028653 k( 332) = ( 0.6256736 0.2010521 0.2010521), wk = 0.0028653 k( 333) = ( 0.6322880 0.2116338 0.2116338), wk = 0.0028653 k( 334) = ( 0.6389024 0.2222155 0.2222155), wk = 0.0028653 k( 335) = ( 0.6455168 0.2327972 0.2327972), wk = 0.0028653 k( 336) = ( 0.6521312 0.2433789 0.2433789), wk = 0.0028653 k( 337) = ( 0.6587456 0.2539605 0.2539605), wk = 0.0028653 k( 338) = ( 0.6653600 0.2645422 0.2645422), wk = 0.0028653 k( 339) = ( 0.6719744 0.2751239 0.2751239), wk = 0.0028653 k( 340) = ( 0.6785888 0.2857056 0.2857056), wk = 0.0028653 k( 341) = ( 0.6852032 0.2962873 0.2962873), wk = 0.0028653 k( 342) = ( 0.6918176 0.3068690 0.3068690), wk = 0.0028653 k( 343) = ( 0.6984320 0.3174507 0.3174507), wk = 0.0028653 k( 344) = ( 0.7050464 0.3280324 0.3280324), wk = 0.0028653 k( 345) = ( 0.7116608 0.3386140 0.3386140), wk = 0.0028653 k( 346) = ( 0.7182752 0.3491957 0.3491957), wk = 0.0028653 k( 347) = ( 0.7248896 0.3597774 0.3597774), wk = 0.0028653 k( 348) = ( 0.7315040 0.3703591 0.3703591), wk = 0.0028653 k( 349) = ( 0.7381184 0.3809408 0.3809408), wk = 0.0028653 Dense grid: 45759 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 12157 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 26) NL pseudopotentials 0.04 Mb ( 42, 68) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1271) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 84, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./HgS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.1 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.5 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.8 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.2 secs Computing kpt #: 27 total cpu time spent up to now is 6.3 secs Computing kpt #: 28 total cpu time spent up to now is 6.5 secs Computing kpt #: 29 total cpu time spent up to now is 6.6 secs Computing kpt #: 30 total cpu time spent up to now is 6.7 secs Computing kpt #: 31 total cpu time spent up to now is 6.8 secs Computing kpt #: 32 total cpu time spent up to now is 6.9 secs Computing kpt #: 33 total cpu time spent up to now is 7.1 secs Computing kpt #: 34 total cpu time spent up to now is 7.2 secs Computing kpt #: 35 total cpu time spent up to now is 7.3 secs Computing kpt #: 36 total cpu time spent up to now is 7.4 secs Computing kpt #: 37 total cpu time spent up to now is 7.5 secs Computing kpt #: 38 total cpu time spent up to now is 7.6 secs Computing kpt #: 39 total cpu time spent up to now is 7.7 secs Computing kpt #: 40 total cpu time spent up to now is 7.8 secs Computing kpt #: 41 total cpu time spent up to now is 7.9 secs Computing kpt #: 42 total cpu time spent up to now is 8.0 secs Computing kpt #: 43 total cpu time spent up to now is 8.1 secs Computing kpt #: 44 total cpu time spent up to now is 8.2 secs Computing kpt #: 45 total cpu time spent up to now is 8.3 secs Computing kpt #: 46 total cpu time spent up to now is 8.4 secs Computing kpt #: 47 total cpu time spent up to now is 8.5 secs Computing kpt #: 48 total cpu time spent up to now is 8.6 secs Computing kpt #: 49 total cpu time spent up to now is 8.7 secs Computing kpt #: 50 total cpu time spent up to now is 8.8 secs Computing kpt #: 51 total cpu time spent up to now is 8.9 secs Computing kpt #: 52 total cpu time spent up to now is 9.0 secs Computing kpt #: 53 total cpu time spent up to now is 9.1 secs Computing kpt #: 54 total cpu time spent up to now is 9.2 secs Computing kpt #: 55 total cpu time spent up to now is 9.3 secs Computing kpt #: 56 total cpu time spent up to now is 9.5 secs Computing kpt #: 57 total cpu time spent up to now is 9.6 secs Computing kpt #: 58 total cpu time spent up to now is 9.7 secs Computing kpt #: 59 total cpu time spent up to now is 9.8 secs Computing kpt #: 60 total cpu time spent up to now is 9.9 secs Computing kpt #: 61 total cpu time spent up to now is 10.0 secs Computing kpt #: 62 total cpu time spent up to now is 10.1 secs Computing kpt #: 63 total cpu time spent up to now is 10.2 secs Computing kpt #: 64 total cpu time spent up to now is 10.3 secs Computing kpt #: 65 total cpu time spent up to now is 10.4 secs Computing kpt #: 66 total cpu time spent up to now is 10.5 secs Computing kpt #: 67 total cpu time spent up to now is 10.7 secs Computing kpt #: 68 total cpu time spent up to now is 10.8 secs Computing kpt #: 69 total cpu time spent up to now is 10.9 secs Computing kpt #: 70 total cpu time spent up to now is 11.0 secs Computing kpt #: 71 total cpu time spent up to now is 11.1 secs Computing kpt #: 72 total cpu time spent up to now is 11.3 secs Computing kpt #: 73 total cpu time spent up to now is 11.4 secs Computing kpt #: 74 total cpu time spent up to now is 11.5 secs Computing kpt #: 75 total cpu time spent up to now is 11.6 secs Computing kpt #: 76 total cpu time spent up to now is 11.8 secs Computing kpt #: 77 total cpu time spent up to now is 11.9 secs Computing kpt #: 78 total cpu time spent up to now is 12.0 secs Computing kpt #: 79 total cpu time spent up to now is 12.1 secs Computing kpt #: 80 total cpu time spent up to now is 12.3 secs Computing kpt #: 81 total cpu time spent up to now is 12.4 secs Computing kpt #: 82 total cpu time spent up to now is 12.5 secs Computing kpt #: 83 total cpu time spent up to now is 12.6 secs Computing kpt #: 84 total cpu time spent up to now is 12.7 secs Computing kpt #: 85 total cpu time spent up to now is 12.9 secs Computing kpt #: 86 total cpu time spent up to now is 13.0 secs Computing kpt #: 87 total cpu time spent up to now is 13.1 secs Computing kpt #: 88 total cpu time spent up to now is 13.2 secs Computing kpt #: 89 total cpu time spent up to now is 13.3 secs Computing kpt #: 90 total cpu time spent up to now is 13.5 secs Computing kpt #: 91 total cpu time spent up to now is 13.6 secs Computing kpt #: 92 total cpu time spent up to now is 13.7 secs Computing kpt #: 93 total cpu time spent up to now is 13.8 secs Computing kpt #: 94 total cpu time spent up to now is 13.9 secs Computing kpt #: 95 total cpu time spent up to now is 14.1 secs Computing kpt #: 96 total cpu time spent up to now is 14.2 secs Computing kpt #: 97 total cpu time spent up to now is 14.3 secs Computing kpt #: 98 total cpu time spent up to now is 14.4 secs Computing kpt #: 99 total cpu time spent up to now is 14.5 secs Computing kpt #: 100 total cpu time spent up to now is 14.7 secs Computing kpt #: 101 total cpu time spent up to now is 14.8 secs Computing kpt #: 102 total cpu time spent up to now is 14.9 secs Computing kpt #: 103 total cpu time spent up to now is 15.0 secs Computing kpt #: 104 total cpu time spent up to now is 15.1 secs Computing kpt #: 105 total cpu time spent up to now is 15.3 secs Computing kpt #: 106 total cpu time spent up to now is 15.4 secs Computing kpt #: 107 total cpu time spent up to now is 15.5 secs Computing kpt #: 108 total cpu time spent up to now is 15.6 secs Computing kpt #: 109 total cpu time spent up to now is 15.7 secs Computing kpt #: 110 total cpu time spent up to now is 15.8 secs Computing kpt #: 111 total cpu time spent up to now is 15.9 secs Computing kpt #: 112 total cpu time spent up to now is 16.0 secs Computing kpt #: 113 total cpu time spent up to now is 16.1 secs Computing kpt #: 114 total cpu time spent up to now is 16.2 secs Computing kpt #: 115 total cpu time spent up to now is 16.4 secs Computing kpt #: 116 total cpu time spent up to now is 16.5 secs Computing kpt #: 117 total cpu time spent up to now is 16.6 secs Computing kpt #: 118 total cpu time spent up to now is 16.7 secs Computing kpt #: 119 total cpu time spent up to now is 16.8 secs Computing kpt #: 120 total cpu time spent up to now is 16.9 secs Computing kpt #: 121 total cpu time spent up to now is 17.0 secs Computing kpt #: 122 total cpu time spent up to now is 17.1 secs Computing kpt #: 123 total cpu time spent up to now is 17.2 secs Computing kpt #: 124 total cpu time spent up to now is 17.3 secs Computing kpt #: 125 total cpu time spent up to now is 17.4 secs Computing kpt #: 126 total cpu time spent up to now is 17.5 secs Computing kpt #: 127 total cpu time spent up to now is 17.6 secs Computing kpt #: 128 total cpu time spent up to now is 17.7 secs Computing kpt #: 129 total cpu time spent up to now is 17.8 secs Computing kpt #: 130 total cpu time spent up to now is 17.9 secs Computing kpt #: 131 total cpu time spent up to now is 18.0 secs Computing kpt #: 132 total cpu time spent up to now is 18.1 secs Computing kpt #: 133 total cpu time spent up to now is 18.2 secs Computing kpt #: 134 total cpu time spent up to now is 18.3 secs Computing kpt #: 135 total cpu time spent up to now is 18.4 secs Computing kpt #: 136 total cpu time spent up to now is 18.5 secs Computing kpt #: 137 total cpu time spent up to now is 18.6 secs Computing kpt #: 138 total cpu time spent up to now is 18.7 secs Computing kpt #: 139 total cpu time spent up to now is 18.8 secs Computing kpt #: 140 total cpu time spent up to now is 18.9 secs Computing kpt #: 141 total cpu time spent up to now is 19.0 secs Computing kpt #: 142 total cpu time spent up to now is 19.1 secs Computing kpt #: 143 total cpu time spent up to now is 19.2 secs Computing kpt #: 144 total cpu time spent up to now is 19.3 secs Computing kpt #: 145 total cpu time spent up to now is 19.4 secs Computing kpt #: 146 total cpu time spent up to now is 19.5 secs Computing kpt #: 147 total cpu time spent up to now is 19.7 secs Computing kpt #: 148 total cpu time spent up to now is 19.8 secs Computing kpt #: 149 total cpu time spent up to now is 19.9 secs Computing kpt #: 150 total cpu time spent up to now is 20.0 secs Computing kpt #: 151 total cpu time spent up to now is 20.1 secs Computing kpt #: 152 total cpu time spent up to now is 20.3 secs Computing kpt #: 153 total cpu time spent up to now is 20.4 secs Computing kpt #: 154 total cpu time spent up to now is 20.5 secs Computing kpt #: 155 total cpu time spent up to now is 20.6 secs Computing kpt #: 156 total cpu time spent up to now is 20.8 secs Computing kpt #: 157 total cpu time spent up to now is 20.9 secs Computing kpt #: 158 total cpu time spent up to now is 21.0 secs Computing kpt #: 159 total cpu time spent up to now is 21.1 secs Computing kpt #: 160 total cpu time spent up to now is 21.3 secs Computing kpt #: 161 total cpu time spent up to now is 21.4 secs Computing kpt #: 162 total cpu time spent up to now is 21.6 secs Computing kpt #: 163 total cpu time spent up to now is 21.7 secs Computing kpt #: 164 total cpu time spent up to now is 21.9 secs Computing kpt #: 165 total cpu time spent up to now is 22.0 secs Computing kpt #: 166 total cpu time spent up to now is 22.2 secs Computing kpt #: 167 total cpu time spent up to now is 22.3 secs Computing kpt #: 168 total cpu time spent up to now is 22.5 secs Computing kpt #: 169 total cpu time spent up to now is 22.7 secs Computing kpt #: 170 total cpu time spent up to now is 22.9 secs Computing kpt #: 171 total cpu time spent up to now is 23.1 secs Computing kpt #: 172 total cpu time spent up to now is 23.3 secs Computing kpt #: 173 total cpu time spent up to now is 23.5 secs Computing kpt #: 174 total cpu time spent up to now is 23.7 secs Computing kpt #: 175 total cpu time spent up to now is 23.9 secs Computing kpt #: 176 total cpu time spent up to now is 24.1 secs Computing kpt #: 177 total cpu time spent up to now is 24.3 secs Computing kpt #: 178 total cpu time spent up to now is 24.4 secs Computing kpt #: 179 total cpu time spent up to now is 24.6 secs Computing kpt #: 180 total cpu time spent up to now is 24.8 secs Computing kpt #: 181 total cpu time spent up to now is 25.0 secs Computing kpt #: 182 total cpu time spent up to now is 25.2 secs Computing kpt #: 183 total cpu time spent up to now is 25.3 secs Computing kpt #: 184 total cpu time spent up to now is 25.5 secs Computing kpt #: 185 total cpu time spent up to now is 25.7 secs Computing kpt #: 186 total cpu time spent up to now is 25.9 secs Computing kpt #: 187 total cpu time spent up to now is 26.1 secs Computing kpt #: 188 total cpu time spent up to now is 26.3 secs Computing kpt #: 189 total cpu time spent up to now is 26.4 secs Computing kpt #: 190 total cpu time spent up to now is 26.6 secs Computing kpt #: 191 total cpu time spent up to now is 26.7 secs Computing kpt #: 192 total cpu time spent up to now is 26.9 secs Computing kpt #: 193 total cpu time spent up to now is 27.0 secs Computing kpt #: 194 total cpu time spent up to now is 27.1 secs Computing kpt #: 195 total cpu time spent up to now is 27.3 secs Computing kpt #: 196 total cpu time spent up to now is 27.4 secs Computing kpt #: 197 total cpu time spent up to now is 27.5 secs Computing kpt #: 198 total cpu time spent up to now is 27.6 secs Computing kpt #: 199 total cpu time spent up to now is 27.8 secs Computing kpt #: 200 total cpu time spent up to now is 27.9 secs Computing kpt #: 201 total cpu time spent up to now is 28.0 secs Computing kpt #: 202 total cpu time spent up to now is 28.1 secs Computing kpt #: 203 total cpu time spent up to now is 28.3 secs Computing kpt #: 204 total cpu time spent up to now is 28.4 secs Computing kpt #: 205 total cpu time spent up to now is 28.5 secs Computing kpt #: 206 total cpu time spent up to now is 28.6 secs Computing kpt #: 207 total cpu time spent up to now is 28.7 secs Computing kpt #: 208 total cpu time spent up to now is 28.8 secs Computing kpt #: 209 total cpu time spent up to now is 29.0 secs Computing kpt #: 210 total cpu time spent up to now is 29.1 secs Computing kpt #: 211 total cpu time spent up to now is 29.2 secs Computing kpt #: 212 total cpu time spent up to now is 29.3 secs Computing kpt #: 213 total cpu time spent up to now is 29.4 secs Computing kpt #: 214 total cpu time spent up to now is 29.5 secs Computing kpt #: 215 total cpu time spent up to now is 29.6 secs Computing kpt #: 216 total cpu time spent up to now is 29.8 secs Computing kpt #: 217 total cpu time spent up to now is 29.9 secs Computing kpt #: 218 total cpu time spent up to now is 30.0 secs Computing kpt #: 219 total cpu time spent up to now is 30.1 secs Computing kpt #: 220 total cpu time spent up to now is 30.2 secs Computing kpt #: 221 total cpu time spent up to now is 30.3 secs Computing kpt #: 222 total cpu time spent up to now is 30.4 secs Computing kpt #: 223 total cpu time spent up to now is 30.6 secs Computing kpt #: 224 total cpu time spent up to now is 30.7 secs Computing kpt #: 225 total cpu time spent up to now is 30.8 secs Computing kpt #: 226 total cpu time spent up to now is 30.9 secs Computing kpt #: 227 total cpu time spent up to now is 31.0 secs Computing kpt #: 228 total cpu time spent up to now is 31.1 secs Computing kpt #: 229 total cpu time spent up to now is 31.3 secs Computing kpt #: 230 total cpu time spent up to now is 31.4 secs Computing kpt #: 231 total cpu time spent up to now is 31.5 secs Computing kpt #: 232 total cpu time spent up to now is 31.6 secs Computing kpt #: 233 total cpu time spent up to now is 31.7 secs Computing kpt #: 234 total cpu time spent up to now is 31.9 secs Computing kpt #: 235 total cpu time spent up to now is 32.0 secs Computing kpt #: 236 total cpu time spent up to now is 32.1 secs Computing kpt #: 237 total cpu time spent up to now is 32.3 secs Computing kpt #: 238 total cpu time spent up to now is 32.4 secs Computing kpt #: 239 total cpu time spent up to now is 32.5 secs Computing kpt #: 240 total cpu time spent up to now is 32.7 secs Computing kpt #: 241 total cpu time spent up to now is 32.8 secs Computing kpt #: 242 total cpu time spent up to now is 32.9 secs Computing kpt #: 243 total cpu time spent up to now is 33.1 secs Computing kpt #: 244 total cpu time spent up to now is 33.3 secs Computing kpt #: 245 total cpu time spent up to now is 33.4 secs Computing kpt #: 246 total cpu time spent up to now is 33.5 secs Computing kpt #: 247 total cpu time spent up to now is 33.7 secs Computing kpt #: 248 total cpu time spent up to now is 33.8 secs Computing kpt #: 249 total cpu time spent up to now is 33.9 secs Computing kpt #: 250 total cpu time spent up to now is 34.1 secs Computing kpt #: 251 total cpu time spent up to now is 34.2 secs Computing kpt #: 252 total cpu time spent up to now is 34.3 secs Computing kpt #: 253 total cpu time spent up to now is 34.4 secs Computing kpt #: 254 total cpu time spent up to now is 34.5 secs Computing kpt #: 255 total cpu time spent up to now is 34.6 secs Computing kpt #: 256 total cpu time spent up to now is 34.7 secs Computing kpt #: 257 total cpu time spent up to now is 34.8 secs Computing kpt #: 258 total cpu time spent up to now is 35.0 secs Computing kpt #: 259 total cpu time spent up to now is 35.1 secs Computing kpt #: 260 total cpu time spent up to now is 35.2 secs Computing kpt #: 261 total cpu time spent up to now is 35.3 secs Computing kpt #: 262 total cpu time spent up to now is 35.4 secs Computing kpt #: 263 total cpu time spent up to now is 35.5 secs Computing kpt #: 264 total cpu time spent up to now is 35.6 secs Computing kpt #: 265 total cpu time spent up to now is 35.7 secs Computing kpt #: 266 total cpu time spent up to now is 35.9 secs Computing kpt #: 267 total cpu time spent up to now is 36.0 secs Computing kpt #: 268 total cpu time spent up to now is 36.1 secs Computing kpt #: 269 total cpu time spent up to now is 36.2 secs Computing kpt #: 270 total cpu time spent up to now is 36.3 secs Computing kpt #: 271 total cpu time spent up to now is 36.5 secs Computing kpt #: 272 total cpu time spent up to now is 36.6 secs Computing kpt #: 273 total cpu time spent up to now is 36.7 secs Computing kpt #: 274 total cpu time spent up to now is 36.8 secs Computing kpt #: 275 total cpu time spent up to now is 37.0 secs Computing kpt #: 276 total cpu time spent up to now is 37.1 secs Computing kpt #: 277 total cpu time spent up to now is 37.2 secs Computing kpt #: 278 total cpu time spent up to now is 37.3 secs Computing kpt #: 279 total cpu time spent up to now is 37.5 secs Computing kpt #: 280 total cpu time spent up to now is 37.6 secs Computing kpt #: 281 total cpu time spent up to now is 37.7 secs Computing kpt #: 282 total cpu time spent up to now is 37.8 secs Computing kpt #: 283 total cpu time spent up to now is 38.0 secs Computing kpt #: 284 total cpu time spent up to now is 38.1 secs Computing kpt #: 285 total cpu time spent up to now is 38.2 secs Computing kpt #: 286 total cpu time spent up to now is 38.3 secs Computing kpt #: 287 total cpu time spent up to now is 38.5 secs Computing kpt #: 288 total cpu time spent up to now is 38.6 secs Computing kpt #: 289 total cpu time spent up to now is 38.7 secs Computing kpt #: 290 total cpu time spent up to now is 38.8 secs Computing kpt #: 291 total cpu time spent up to now is 38.9 secs Computing kpt #: 292 total cpu time spent up to now is 39.1 secs Computing kpt #: 293 total cpu time spent up to now is 39.2 secs Computing kpt #: 294 total cpu time spent up to now is 39.3 secs Computing kpt #: 295 total cpu time spent up to now is 39.4 secs Computing kpt #: 296 total cpu time spent up to now is 39.5 secs Computing kpt #: 297 total cpu time spent up to now is 39.6 secs Computing kpt #: 298 total cpu time spent up to now is 39.7 secs Computing kpt #: 299 total cpu time spent up to now is 39.8 secs Computing kpt #: 300 total cpu time spent up to now is 39.9 secs Computing kpt #: 301 total cpu time spent up to now is 40.0 secs Computing kpt #: 302 total cpu time spent up to now is 40.2 secs Computing kpt #: 303 total cpu time spent up to now is 40.3 secs Computing kpt #: 304 total cpu time spent up to now is 40.4 secs Computing kpt #: 305 total cpu time spent up to now is 40.5 secs Computing kpt #: 306 total cpu time spent up to now is 40.6 secs Computing kpt #: 307 total cpu time spent up to now is 40.7 secs Computing kpt #: 308 total cpu time spent up to now is 40.8 secs Computing kpt #: 309 total cpu time spent up to now is 40.9 secs Computing kpt #: 310 total cpu time spent up to now is 41.0 secs Computing kpt #: 311 total cpu time spent up to now is 41.1 secs Computing kpt #: 312 total cpu time spent up to now is 41.2 secs Computing kpt #: 313 total cpu time spent up to now is 41.3 secs Computing kpt #: 314 total cpu time spent up to now is 41.4 secs Computing kpt #: 315 total cpu time spent up to now is 41.5 secs Computing kpt #: 316 total cpu time spent up to now is 41.6 secs Computing kpt #: 317 total cpu time spent up to now is 41.7 secs Computing kpt #: 318 total cpu time spent up to now is 41.8 secs Computing kpt #: 319 total cpu time spent up to now is 41.9 secs Computing kpt #: 320 total cpu time spent up to now is 42.0 secs Computing kpt #: 321 total cpu time spent up to now is 42.1 secs Computing kpt #: 322 total cpu time spent up to now is 42.2 secs Computing kpt #: 323 total cpu time spent up to now is 42.3 secs Computing kpt #: 324 total cpu time spent up to now is 42.4 secs Computing kpt #: 325 total cpu time spent up to now is 42.5 secs Computing kpt #: 326 total cpu time spent up to now is 42.6 secs Computing kpt #: 327 total cpu time spent up to now is 42.8 secs Computing kpt #: 328 total cpu time spent up to now is 42.9 secs Computing kpt #: 329 total cpu time spent up to now is 43.0 secs Computing kpt #: 330 total cpu time spent up to now is 43.1 secs Computing kpt #: 331 total cpu time spent up to now is 43.2 secs Computing kpt #: 332 total cpu time spent up to now is 43.3 secs Computing kpt #: 333 total cpu time spent up to now is 43.4 secs Computing kpt #: 334 total cpu time spent up to now is 43.5 secs Computing kpt #: 335 total cpu time spent up to now is 43.7 secs Computing kpt #: 336 total cpu time spent up to now is 43.8 secs Computing kpt #: 337 total cpu time spent up to now is 43.9 secs Computing kpt #: 338 total cpu time spent up to now is 44.0 secs Computing kpt #: 339 total cpu time spent up to now is 44.1 secs Computing kpt #: 340 total cpu time spent up to now is 44.2 secs Computing kpt #: 341 total cpu time spent up to now is 44.4 secs Computing kpt #: 342 total cpu time spent up to now is 44.5 secs Computing kpt #: 343 total cpu time spent up to now is 44.6 secs Computing kpt #: 344 total cpu time spent up to now is 44.7 secs Computing kpt #: 345 total cpu time spent up to now is 44.8 secs Computing kpt #: 346 total cpu time spent up to now is 45.0 secs Computing kpt #: 347 total cpu time spent up to now is 45.1 secs Computing kpt #: 348 total cpu time spent up to now is 45.2 secs Computing kpt #: 349 total cpu time spent up to now is 45.3 secs ethr = 5.56E-08, avg # of iterations = 16.8 total cpu time spent up to now is 45.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1519 PWs) bands (ev): -5.3290 -5.3290 0.2697 0.2697 0.2752 0.2752 2.0412 2.0412 2.0598 2.0598 2.0976 2.0976 6.0088 6.0088 6.0869 6.0869 6.1820 6.1820 6.4901 6.4901 15.9909 15.9909 16.4344 16.4344 16.5676 16.5676 k = 0.0106-0.0054-0.0039 ( 1519 PWs) bands (ev): -5.3282 -5.3282 0.2696 0.2696 0.2752 0.2752 2.0408 2.0408 2.0598 2.0598 2.0973 2.0973 5.9418 5.9418 6.0898 6.0898 6.2425 6.2425 6.4965 6.4965 15.9660 15.9660 16.4453 16.4453 16.5636 16.5636 k = 0.0213-0.0109-0.0079 ( 1519 PWs) bands (ev): -5.3258 -5.3258 0.2693 0.2693 0.2750 0.2750 2.0396 2.0396 2.0599 2.0599 2.0965 2.0965 5.8269 5.8269 6.0944 6.0944 6.3356 6.3356 6.5220 6.5220 15.8994 15.8994 16.4681 16.4681 16.5535 16.5535 k = 0.0319-0.0163-0.0118 ( 1519 PWs) bands (ev): -5.3219 -5.3219 0.2687 0.2687 0.2747 0.2747 2.0374 2.0374 2.0601 2.0601 2.0951 2.0951 5.7040 5.7040 6.1012 6.1012 6.4019 6.4019 6.5856 6.5856 15.8049 15.8049 16.4771 16.4771 16.5485 16.5485 k = 0.0426-0.0217-0.0157 ( 1519 PWs) bands (ev): -5.3164 -5.3164 0.2679 0.2679 0.2744 0.2744 2.0343 2.0343 2.0603 2.0603 2.0932 2.0932 5.5789 5.5789 6.1106 6.1106 6.4349 6.4349 6.6875 6.6875 15.6927 15.6927 16.4499 16.4499 16.5613 16.5613 k = 0.0532-0.0272-0.0196 ( 1518 PWs) bands (ev): -5.3093 -5.3093 0.2668 0.2668 0.2740 0.2740 2.0302 2.0302 2.0606 2.0606 2.0910 2.0910 5.4535 5.4535 6.1226 6.1226 6.4540 6.4540 6.8065 6.8065 15.5686 15.5686 16.3970 16.3970 16.5764 16.5764 k = 0.0638-0.0326-0.0236 ( 1520 PWs) bands (ev): -5.3008 -5.3008 0.2653 0.2653 0.2736 0.2736 2.0251 2.0251 2.0609 2.0609 2.0885 2.0885 5.3285 5.3285 6.1371 6.1371 6.4692 6.4692 6.9318 6.9318 15.4362 15.4362 16.3267 16.3267 16.5837 16.5837 k = 0.0745-0.0380-0.0275 ( 1515 PWs) bands (ev): -5.2907 -5.2907 0.2636 0.2636 0.2731 0.2731 2.0189 2.0189 2.0612 2.0612 2.0859 2.0859 5.2043 5.2043 6.1541 6.1541 6.4839 6.4839 7.0595 7.0595 15.2980 15.2980 16.2422 16.2422 16.5799 16.5799 k = 0.0851-0.0434-0.0314 ( 1514 PWs) bands (ev): -5.2791 -5.2791 0.2615 0.2615 0.2726 0.2726 2.0115 2.0115 2.0614 2.0614 2.0833 2.0833 5.0813 5.0813 6.1734 6.1734 6.4992 6.4992 7.1883 7.1883 15.1556 15.1556 16.1458 16.1458 16.5627 16.5627 k = 0.0957-0.0489-0.0354 ( 1514 PWs) bands (ev): -5.2661 -5.2661 0.2591 0.2591 0.2721 0.2721 2.0030 2.0030 2.0616 2.0616 2.0807 2.0807 4.9596 4.9596 6.1951 6.1951 6.5156 6.5156 7.3173 7.3173 15.0103 15.0103 16.0398 16.0398 16.5298 16.5298 k = 0.1064-0.0543-0.0393 ( 1510 PWs) bands (ev): -5.2516 -5.2516 0.2564 0.2564 0.2714 0.2714 1.9933 1.9933 2.0616 2.0616 2.0782 2.0782 4.8395 4.8395 6.2190 6.2190 6.5331 6.5331 7.4463 7.4463 14.8632 14.8632 15.9263 15.9263 16.4800 16.4800 k = 0.1170-0.0597-0.0432 ( 1508 PWs) bands (ev): -5.2357 -5.2357 0.2534 0.2534 0.2707 0.2707 1.9826 1.9826 2.0613 2.0613 2.0760 2.0760 4.7212 4.7212 6.2449 6.2449 6.5520 6.5520 7.5747 7.5747 14.7151 14.7151 15.8069 15.8069 16.4131 16.4131 k = 0.1277-0.0652-0.0472 ( 1508 PWs) bands (ev): -5.2185 -5.2185 0.2501 0.2501 0.2699 0.2699 1.9708 1.9708 2.0607 2.0607 2.0740 2.0740 4.6049 4.6049 6.2729 6.2729 6.5721 6.5721 7.7026 7.7026 14.5667 14.5667 15.6832 15.6832 16.3308 16.3308 k = 0.1383-0.0706-0.0511 ( 1510 PWs) bands (ev): -5.2000 -5.2000 0.2465 0.2465 0.2689 0.2689 1.9580 1.9580 2.0598 2.0598 2.0723 2.0723 4.4909 4.4909 6.3027 6.3027 6.5935 6.5935 7.8295 7.8295 14.4185 14.4185 15.5564 15.5564 16.2359 16.2359 k = 0.1489-0.0760-0.0550 ( 1510 PWs) bands (ev): -5.1803 -5.1803 0.2427 0.2427 0.2678 0.2678 1.9443 1.9443 2.0584 2.0584 2.0709 2.0709 4.3793 4.3793 6.3343 6.3343 6.6160 6.6160 7.9554 7.9554 14.2710 14.2710 15.4274 15.4274 16.1317 16.1317 k = 0.1596-0.0815-0.0589 ( 1510 PWs) bands (ev): -5.1593 -5.1593 0.2387 0.2387 0.2665 0.2665 1.9297 1.9297 2.0567 2.0567 2.0696 2.0696 4.2703 4.2703 6.3674 6.3674 6.6397 6.6397 8.0801 8.0801 14.1247 14.1247 15.2972 15.2972 16.0207 16.0208 k = 0.1702-0.0869-0.0629 ( 1514 PWs) bands (ev): -5.1373 -5.1373 0.2344 0.2344 0.2650 0.2650 1.9142 1.9142 2.0546 2.0546 2.0684 2.0684 4.1643 4.1643 6.4021 6.4021 6.6644 6.6644 8.2033 8.2033 13.9799 13.9799 15.1665 15.1665 15.9055 15.9055 k = 0.1809-0.0923-0.0668 ( 1513 PWs) bands (ev): -5.1141 -5.1141 0.2299 0.2299 0.2634 0.2634 1.8978 1.8978 2.0524 2.0524 2.0672 2.0672 4.0614 4.0614 6.4381 6.4381 6.6901 6.6901 8.3251 8.3251 13.8370 13.8370 15.0360 15.0360 15.7877 15.7877 k = 0.1915-0.0977-0.0707 ( 1512 PWs) bands (ev): -5.0899 -5.0899 0.2252 0.2252 0.2614 0.2614 1.8806 1.8806 2.0498 2.0498 2.0659 2.0659 3.9619 3.9619 6.4753 6.4753 6.7167 6.7167 8.4451 8.4451 13.6962 13.6962 14.9060 14.9060 15.6687 15.6687 k = 0.2021-0.1032-0.0747 ( 1515 PWs) bands (ev): -5.0649 -5.0649 0.2203 0.2203 0.2593 0.2593 1.8625 1.8625 2.0470 2.0470 2.0644 2.0644 3.8661 3.8661 6.5135 6.5135 6.7440 6.7440 8.5632 8.5632 13.5579 13.5579 14.7771 14.7771 15.5495 15.5495 k = 0.2128-0.1086-0.0786 ( 1513 PWs) bands (ev): -5.0389 -5.0389 0.2152 0.2152 0.2569 0.2569 1.8436 1.8436 2.0437 2.0437 2.0629 2.0629 3.7742 3.7742 6.5526 6.5526 6.7720 6.7720 8.6792 8.6792 13.4224 13.4224 14.6497 14.6497 15.4309 15.4309 k = 0.2234-0.1140-0.0825 ( 1515 PWs) bands (ev): -5.0123 -5.0123 0.2100 0.2100 0.2542 0.2542 1.8237 1.8237 2.0400 2.0400 2.0614 2.0614 3.6864 3.6864 6.5925 6.5925 6.8006 6.8006 8.7931 8.7931 13.2897 13.2897 14.5241 14.5241 15.3135 15.3135 k = 0.2340-0.1195-0.0865 ( 1517 PWs) bands (ev): -4.9849 -4.9849 0.2047 0.2047 0.2512 0.2512 1.8030 1.8030 2.0356 2.0356 2.0600 2.0600 3.6030 3.6030 6.6330 6.6330 6.8297 6.8297 8.9046 8.9046 13.1602 13.1602 14.4006 14.4006 15.1978 15.1978 k = 0.2447-0.1249-0.0904 ( 1515 PWs) bands (ev): -4.9570 -4.9570 0.1992 0.1992 0.2479 0.2479 1.7813 1.7813 2.0305 2.0305 2.0587 2.0587 3.5243 3.5243 6.6739 6.6739 6.8591 6.8591 9.0135 9.0135 13.0340 13.0340 14.2796 14.2796 15.0843 15.0843 k = 0.2553-0.1303-0.0943 ( 1513 PWs) bands (ev): -4.9287 -4.9287 0.1937 0.1937 0.2444 0.2444 1.7585 1.7585 2.0247 2.0247 2.0576 2.0576 3.4504 3.4504 6.7151 6.7151 6.8887 6.8887 9.1198 9.1198 12.9114 12.9114 14.1611 14.1611 14.9733 14.9733 k = 0.2660-0.1358-0.0982 ( 1511 PWs) bands (ev): -4.9000 -4.9000 0.1881 0.1881 0.2405 0.2405 1.7348 1.7348 2.0181 2.0181 2.0567 2.0567 3.3816 3.3816 6.7563 6.7563 6.9185 6.9185 9.2232 9.2232 12.7925 12.7925 14.0456 14.0456 14.8650 14.8650 k = 0.2766-0.1412-0.1022 ( 1512 PWs) bands (ev): -4.8710 -4.8710 0.1825 0.1825 0.2362 0.2362 1.7100 1.7100 2.0108 2.0108 2.0561 2.0561 3.3179 3.3179 6.7975 6.7975 6.9483 6.9483 9.3235 9.3235 12.6775 12.6775 13.9331 13.9331 14.7598 14.7598 k = 0.2872-0.1466-0.1061 ( 1510 PWs) bands (ev): -4.8420 -4.8420 0.1769 0.1769 0.2317 0.2317 1.6841 1.6841 2.0029 2.0029 2.0557 2.0557 3.2594 3.2594 6.8384 6.8384 6.9780 6.9780 9.4207 9.4207 12.5666 12.5666 13.8239 13.8239 14.6578 14.6578 k = 0.2979-0.1520-0.1100 ( 1516 PWs) bands (ev): -4.8130 -4.8130 0.1712 0.1712 0.2269 0.2269 1.6572 1.6572 1.9945 1.9945 2.0554 2.0554 3.2061 3.2061 6.8788 6.8788 7.0076 7.0076 9.5145 9.5145 12.4600 12.4600 13.7182 13.7182 14.5594 14.5594 k = 0.3085-0.1575-0.1140 ( 1514 PWs) bands (ev): -4.7842 -4.7842 0.1656 0.1656 0.2217 0.2217 1.6294 1.6294 1.9857 1.9857 2.0554 2.0554 3.1579 3.1579 6.9186 6.9186 7.0368 7.0368 9.6048 9.6048 12.3577 12.3577 13.6162 13.6162 14.4646 14.4646 k = 0.3191-0.1629-0.1179 ( 1514 PWs) bands (ev): -4.7556 -4.7556 0.1600 0.1600 0.2163 0.2163 1.6009 1.6009 1.9766 1.9766 2.0555 2.0555 3.1146 3.1146 6.9576 6.9576 7.0656 7.0656 9.6914 9.6914 12.2599 12.2599 13.5180 13.5180 14.3738 14.3738 k = 0.3298-0.1683-0.1218 ( 1515 PWs) bands (ev): -4.7276 -4.7276 0.1546 0.1546 0.2107 0.2107 1.5718 1.5718 1.9675 1.9675 2.0558 2.0558 3.0762 3.0762 6.9955 6.9955 7.0940 7.0940 9.7743 9.7743 12.1669 12.1669 13.4239 13.4239 14.2869 14.2869 k = 0.3404-0.1738-0.1258 ( 1515 PWs) bands (ev): -4.7001 -4.7001 0.1492 0.1492 0.2049 0.2049 1.5424 1.5424 1.9585 1.9585 2.0562 2.0562 3.0422 3.0422 7.0321 7.0321 7.1218 7.1218 9.8531 9.8531 12.0786 12.0786 13.3340 13.3340 14.2044 14.2044 k = 0.3511-0.1792-0.1297 ( 1515 PWs) bands (ev): -4.6734 -4.6734 0.1439 0.1439 0.1989 0.1989 1.5130 1.5130 1.9497 1.9497 2.0567 2.0567 3.0123 3.0123 7.0672 7.0672 7.1489 7.1489 9.9279 9.9279 11.9953 11.9953 13.2485 13.2485 14.1262 14.1262 k = 0.3617-0.1846-0.1336 ( 1521 PWs) bands (ev): -4.6477 -4.6477 0.1387 0.1387 0.1928 0.1928 1.4838 1.4838 1.9412 1.9412 2.0573 2.0573 2.9864 2.9864 7.1005 7.1005 7.1752 7.1752 9.9984 9.9984 11.9171 11.9171 13.1677 13.1677 14.0526 14.0526 k = 0.3723-0.1901-0.1375 ( 1518 PWs) bands (ev): -4.6230 -4.6230 0.1337 0.1337 0.1868 0.1868 1.4553 1.4553 1.9331 1.9331 2.0579 2.0579 2.9639 2.9639 7.1318 7.1318 7.2008 7.2008 10.0645 10.0645 11.8440 11.8440 13.0916 13.0916 13.9837 13.9837 k = 0.3830-0.1955-0.1415 ( 1516 PWs) bands (ev): -4.5995 -4.5995 0.1289 0.1289 0.1808 0.1808 1.4277 1.4277 1.9255 1.9255 2.0585 2.0585 2.9446 2.9446 7.1609 7.1609 7.2255 7.2255 10.1261 10.1261 11.7763 11.7763 13.0206 13.0206 13.9197 13.9197 k = 0.3936-0.2009-0.1454 ( 1518 PWs) bands (ev): -4.5774 -4.5774 0.1242 0.1242 0.1749 0.1749 1.4014 1.4014 1.9185 1.9185 2.0592 2.0592 2.9281 2.9281 7.1876 7.1876 7.2491 7.2491 10.1829 10.1829 11.7140 11.7140 12.9548 12.9548 13.8607 13.8607 k = 0.4043-0.2063-0.1493 ( 1514 PWs) bands (ev): -4.5569 -4.5569 0.1198 0.1198 0.1693 0.1693 1.3767 1.3767 1.9121 1.9121 2.0599 2.0599 2.9141 2.9141 7.2117 7.2117 7.2716 7.2716 10.2350 10.2350 11.6573 11.6573 12.8944 12.8944 13.8069 13.8069 k = 0.4149-0.2118-0.1533 ( 1514 PWs) bands (ev): -4.5381 -4.5381 0.1156 0.1156 0.1641 0.1641 1.3539 1.3539 1.9063 1.9063 2.0606 2.0606 2.9023 2.9023 7.2333 7.2333 7.2926 7.2926 10.2821 10.2821 11.6062 11.6062 12.8396 12.8396 13.7583 13.7583 k = 0.4255-0.2172-0.1572 ( 1515 PWs) bands (ev): -4.5211 -4.5211 0.1117 0.1117 0.1593 0.1593 1.3332 1.3332 1.9012 1.9012 2.0612 2.0612 2.8925 2.8925 7.2522 7.2522 7.3120 7.3120 10.3241 10.3241 11.5609 11.5609 12.7906 12.7906 13.7151 13.7151 k = 0.4362-0.2226-0.1611 ( 1517 PWs) bands (ev): -4.5061 -4.5061 0.1081 0.1081 0.1550 0.1550 1.3149 1.3149 1.8968 1.8968 2.0617 2.0617 2.8845 2.8845 7.2685 7.2685 7.3294 7.3294 10.3609 10.3609 11.5214 11.5214 12.7477 12.7477 13.6775 13.6775 k = 0.4468-0.2281-0.1651 ( 1517 PWs) bands (ev): -4.4932 -4.4932 0.1049 0.1049 0.1513 0.1513 1.2991 1.2991 1.8930 1.8930 2.0623 2.0623 2.8780 2.8780 7.2823 7.2823 7.3446 7.3446 10.3922 10.3922 11.4878 11.4878 12.7110 12.7110 13.6454 13.6454 k = 0.4574-0.2335-0.1690 ( 1517 PWs) bands (ev): -4.4825 -4.4825 0.1022 0.1022 0.1482 0.1482 1.2859 1.2859 1.8899 1.8899 2.0627 2.0627 2.8730 2.8730 7.2936 7.2936 7.3573 7.3573 10.4181 10.4181 11.4602 11.4602 12.6807 12.6807 13.6191 13.6191 k = 0.4681-0.2389-0.1729 ( 1519 PWs) bands (ev): -4.4741 -4.4741 0.0999 0.0999 0.1458 0.1458 1.2756 1.2756 1.8875 1.8875 2.0630 2.0630 2.8691 2.8691 7.3023 7.3023 7.3674 7.3674 10.4384 10.4384 11.4387 11.4387 12.6569 12.6569 13.5985 13.5985 k = 0.4787-0.2444-0.1768 ( 1518 PWs) bands (ev): -4.4680 -4.4680 0.0983 0.0983 0.1440 0.1440 1.2682 1.2682 1.8858 1.8858 2.0633 2.0633 2.8665 2.8665 7.3085 7.3085 7.3748 7.3748 10.4529 10.4529 11.4233 11.4233 12.6398 12.6398 13.5838 13.5838 k = 0.4894-0.2498-0.1808 ( 1520 PWs) bands (ev): -4.4644 -4.4644 0.0973 0.0973 0.1430 0.1430 1.2637 1.2637 1.8848 1.8848 2.0634 2.0634 2.8649 2.8649 7.3123 7.3123 7.3792 7.3792 10.4617 10.4617 11.4140 11.4140 12.6295 12.6295 13.5749 13.5749 k = 0.5000-0.2552-0.1847 ( 1522 PWs) bands (ev): -4.4631 -4.4631 0.0970 0.0970 0.1426 0.1426 1.2622 1.2622 1.8844 1.8844 2.0635 2.0635 2.8644 2.8644 7.3135 7.3135 7.3807 7.3807 10.4646 10.4646 11.4109 11.4109 12.6261 12.6261 13.5720 13.5720 k = 0.5000-0.2552-0.1847 ( 1522 PWs) bands (ev): -4.4631 -4.4631 0.0970 0.0970 0.1426 0.1426 1.2622 1.2622 1.8844 1.8844 2.0635 2.0635 2.8644 2.8644 7.3135 7.3135 7.3807 7.3807 10.4646 10.4646 11.4109 11.4109 12.6261 12.6261 13.5720 13.5720 k = 0.5000-0.2479-0.1949 ( 1518 PWs) bands (ev): -4.4632 -4.4632 0.0977 0.0977 0.1428 0.1428 1.2633 1.2633 1.8847 1.8847 2.0636 2.0636 2.8646 2.8646 7.3080 7.3080 7.3761 7.3761 10.4718 10.4718 11.3952 11.3952 12.6407 12.6407 13.5768 13.5768 k = 0.5000-0.2405-0.2050 ( 1516 PWs) bands (ev): -4.4633 -4.4633 0.0999 0.0999 0.1435 0.1435 1.2666 1.2666 1.8854 1.8854 2.0641 2.0641 2.8652 2.8652 7.2907 7.2907 7.3636 7.3636 10.4931 10.4931 11.3508 11.3508 12.6818 12.6818 13.5913 13.5913 k = 0.5000-0.2332-0.2152 ( 1522 PWs) bands (ev): -4.4635 -4.4635 0.1035 0.1035 0.1446 0.1446 1.2721 1.2721 1.8867 1.8867 2.0649 2.0649 2.8662 2.8662 7.2599 7.2599 7.3454 7.3454 10.5270 10.5270 11.2843 11.2843 12.7431 12.7431 13.6157 13.6157 k = 0.5000-0.2258-0.2253 ( 1522 PWs) bands (ev): -4.4638 -4.4638 0.1084 0.1084 0.1462 0.1462 1.2797 1.2797 1.8884 1.8884 2.0661 2.0661 2.8676 2.8676 7.2148 7.2148 7.3232 7.3232 10.5711 10.5712 11.2040 11.2040 12.8176 12.8176 13.6500 13.6500 k = 0.5000-0.2185-0.2355 ( 1518 PWs) bands (ev): -4.4641 -4.4641 0.1146 0.1146 0.1484 0.1484 1.2895 1.2895 1.8907 1.8907 2.0675 2.0675 2.8694 2.8694 7.1567 7.1567 7.2973 7.2973 10.6209 10.6209 11.1189 11.1189 12.8991 12.8991 13.6941 13.6941 k = 0.5000-0.2111-0.2456 ( 1514 PWs) bands (ev): -4.4645 -4.4645 0.1217 0.1217 0.1514 0.1514 1.3014 1.3014 1.8935 1.8935 2.0694 2.0694 2.8718 2.8718 7.0873 7.0873 7.2672 7.2672 10.6658 10.6658 11.0423 11.0423 12.9831 12.9831 13.7478 13.7478 k = 0.5000-0.2038-0.2558 ( 1516 PWs) bands (ev): -4.4650 -4.4650 0.1293 0.1293 0.1556 0.1556 1.3153 1.3153 1.8969 1.8969 2.0717 2.0717 2.8747 2.8747 7.0086 7.0086 7.2324 7.2324 10.6824 10.6824 10.9997 10.9997 13.0667 13.0667 13.8101 13.8101 k = 0.5000-0.1964-0.2660 ( 1516 PWs) bands (ev): -4.4656 -4.4656 0.1367 0.1367 0.1615 0.1615 1.3311 1.3311 1.9008 1.9008 2.0744 2.0744 2.8781 2.8781 6.9221 6.9221 7.1926 7.1926 10.6455 10.6455 11.0168 11.0168 13.1484 13.1484 13.8800 13.8800 k = 0.5000-0.1891-0.2761 ( 1516 PWs) bands (ev): -4.4661 -4.4661 0.1432 0.1432 0.1700 0.1700 1.3487 1.3487 1.9054 1.9054 2.0777 2.0777 2.8822 2.8822 6.8294 6.8294 7.1475 7.1475 10.5692 10.5692 11.0802 11.0802 13.2276 13.2276 13.9555 13.9555 k = 0.5000-0.1817-0.2863 ( 1520 PWs) bands (ev): -4.4668 -4.4668 0.1484 0.1484 0.1811 0.1811 1.3681 1.3681 1.9106 1.9106 2.0814 2.0814 2.8870 2.8870 6.7317 6.7317 7.0969 7.0969 10.4774 10.4774 11.1658 11.1658 13.3043 13.3043 14.0345 14.0345 k = 0.5000-0.1744-0.2964 ( 1520 PWs) bands (ev): -4.4674 -4.4674 0.1527 0.1527 0.1944 0.1944 1.3890 1.3890 1.9165 1.9165 2.0859 2.0859 2.8927 2.8927 6.6301 6.6301 7.0409 7.0409 10.3813 10.3813 11.2624 11.2624 13.3791 13.3791 14.1151 14.1151 k = 0.5000-0.1670-0.3066 ( 1516 PWs) bands (ev): -4.4681 -4.4681 0.1567 0.1567 0.2093 0.2093 1.4114 1.4114 1.9230 1.9230 2.0910 2.0910 2.8993 2.8993 6.5256 6.5256 6.9793 6.9793 10.2855 10.2855 11.3650 11.3650 13.4525 13.4525 14.1950 14.1950 k = 0.5000-0.1597-0.3167 ( 1514 PWs) bands (ev): -4.4688 -4.4688 0.1604 0.1604 0.2255 0.2255 1.4349 1.4349 1.9302 1.9302 2.0971 2.0971 2.9069 2.9069 6.4188 6.4188 6.9122 6.9122 10.1922 10.1922 11.4712 11.4712 13.5249 13.5249 14.2725 14.2725 k = 0.5000-0.1523-0.3269 ( 1514 PWs) bands (ev): -4.4695 -4.4695 0.1639 0.1639 0.2428 0.2428 1.4595 1.4595 1.9381 1.9381 2.1041 2.1041 2.9156 2.9156 6.3106 6.3106 6.8398 6.8398 10.1025 10.1025 11.5795 11.5795 13.5965 13.5965 14.3462 14.3462 k = 0.5000-0.1450-0.3371 ( 1514 PWs) bands (ev): -4.4701 -4.4701 0.1675 0.1675 0.2609 0.2609 1.4847 1.4847 1.9467 1.9467 2.1123 2.1123 2.9257 2.9257 6.2016 6.2016 6.7621 6.7621 10.0172 10.0172 11.6887 11.6887 13.6674 13.6674 14.4149 14.4149 k = 0.5000-0.1376-0.3472 ( 1514 PWs) bands (ev): -4.4708 -4.4708 0.1709 0.1709 0.2798 0.2798 1.5103 1.5103 1.9559 1.9559 2.1218 2.1218 2.9373 2.9373 6.0924 6.0924 6.6794 6.6794 9.9366 9.9366 11.7982 11.7982 13.7372 13.7372 14.4778 14.4778 k = 0.5000-0.1303-0.3574 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.1743 0.1743 0.2993 0.2993 1.5360 1.5360 1.9657 1.9657 2.1330 2.1330 2.9506 2.9506 5.9833 5.9833 6.5920 6.5920 9.8609 9.8609 11.9071 11.9071 13.8058 13.8058 14.5344 14.5344 k = 0.5000-0.1229-0.3675 ( 1516 PWs) bands (ev): -4.4720 -4.4720 0.1776 0.1776 0.3191 0.3191 1.5615 1.5615 1.9759 1.9759 2.1460 2.1460 2.9657 2.9657 5.8748 5.8748 6.5003 6.5003 9.7901 9.7901 12.0152 12.0152 13.8724 13.8724 14.5845 14.5845 k = 0.5000-0.1156-0.3777 ( 1522 PWs) bands (ev): -4.4725 -4.4725 0.1809 0.1809 0.3393 0.3393 1.5863 1.5863 1.9864 1.9864 2.1612 2.1612 2.9831 2.9831 5.7674 5.7674 6.4046 6.4046 9.7242 9.7242 12.1218 12.1218 13.9364 13.9364 14.6279 14.6279 k = 0.5000-0.1082-0.3878 ( 1522 PWs) bands (ev): -4.4730 -4.4730 0.1840 0.1840 0.3596 0.3596 1.6103 1.6103 1.9969 1.9969 2.1787 2.1787 3.0028 3.0028 5.6614 5.6614 6.3053 6.3053 9.6631 9.6631 12.2267 12.2267 13.9970 13.9970 14.6648 14.6648 k = 0.5000-0.1009-0.3980 ( 1520 PWs) bands (ev): -4.4734 -4.4734 0.1870 0.1870 0.3798 0.3798 1.6330 1.6330 2.0074 2.0074 2.1987 2.1987 3.0252 3.0252 5.5572 5.5572 6.2029 6.2029 9.6065 9.6065 12.3294 12.3294 14.0535 14.0535 14.6955 14.6955 k = 0.5000-0.0935-0.4082 ( 1518 PWs) bands (ev): -4.4737 -4.4737 0.1899 0.1899 0.4000 0.4000 1.6543 1.6543 2.0177 2.0177 2.2211 2.2211 3.0506 3.0506 5.4551 5.4551 6.0979 6.0979 9.5543 9.5543 12.4298 12.4298 14.1050 14.1050 14.7201 14.7201 k = 0.5000-0.0862-0.4183 ( 1512 PWs) bands (ev): -4.4738 -4.4738 0.1927 0.1927 0.4198 0.4198 1.6740 1.6740 2.0276 2.0276 2.2460 2.2460 3.0792 3.0792 5.3554 5.3554 5.9907 5.9907 9.5063 9.5063 12.5275 12.5275 14.1510 14.1510 14.7391 14.7391 k = 0.5000-0.0788-0.4285 ( 1512 PWs) bands (ev): -4.4739 -4.4739 0.1953 0.1953 0.4391 0.4391 1.6921 1.6921 2.0371 2.0371 2.2729 2.2729 3.1115 3.1115 5.2586 5.2586 5.8818 5.8818 9.4620 9.4620 12.6220 12.6220 14.1909 14.1909 14.7528 14.7528 k = 0.5000-0.0714-0.4386 ( 1510 PWs) bands (ev): -4.4738 -4.4738 0.1977 0.1977 0.4579 0.4579 1.7084 1.7084 2.0461 2.0461 2.3016 2.3016 3.1477 3.1477 5.1650 5.1650 5.7716 5.7716 9.4215 9.4215 12.7130 12.7130 14.2245 14.2245 14.7617 14.7617 k = 0.5000-0.0641-0.4488 ( 1512 PWs) bands (ev): -4.4737 -4.4737 0.2000 0.2000 0.4759 0.4759 1.7230 1.7230 2.0546 2.0546 2.3315 2.3315 3.1880 3.1880 5.0748 5.0748 5.6608 5.6608 9.3843 9.3843 12.7998 12.7998 14.2518 14.2518 14.7665 14.7665 k = 0.5000-0.0567-0.4589 ( 1522 PWs) bands (ev): -4.4733 -4.4733 0.2020 0.2020 0.4931 0.4931 1.7360 1.7360 2.0626 2.0626 2.3621 2.3621 3.2327 3.2327 4.9886 4.9886 5.5496 5.5496 9.3502 9.3502 12.8818 12.8818 14.2729 14.2729 14.7677 14.7677 k = 0.5000-0.0494-0.4691 ( 1518 PWs) bands (ev): -4.4729 -4.4729 0.2038 0.2038 0.5092 0.5092 1.7474 1.7474 2.0700 2.0700 2.3929 2.3929 3.2819 3.2819 4.9068 4.9068 5.4386 5.4386 9.3191 9.3191 12.9581 12.9581 14.2885 14.2885 14.7663 14.7663 k = 0.5000-0.0420-0.4792 ( 1518 PWs) bands (ev): -4.4722 -4.4722 0.2054 0.2054 0.5243 0.5243 1.7573 1.7573 2.0769 2.0769 2.4232 2.4232 3.3357 3.3357 4.8297 4.8297 5.3282 5.3282 9.2907 9.2907 13.0277 13.0277 14.2992 14.2992 14.7632 14.7632 k = 0.5000-0.0347-0.4894 ( 1516 PWs) bands (ev): -4.4714 -4.4714 0.2068 0.2068 0.5381 0.5381 1.7658 1.7658 2.0832 2.0832 2.4526 2.4526 3.3942 3.3942 4.7579 4.7579 5.2189 5.2189 9.2649 9.2649 13.0891 13.0891 14.3064 14.3064 14.7593 14.7593 k = 0.5000-0.0273-0.4996 ( 1516 PWs) bands (ev): -4.4705 -4.4705 0.2079 0.2079 0.5506 0.5506 1.7730 1.7730 2.0888 2.0888 2.4804 2.4804 3.4571 3.4571 4.6919 4.6919 5.1113 5.1113 9.2416 9.2416 13.1409 13.1409 14.3116 14.3116 14.7554 14.7554 k = 0.5000-0.0200-0.5097 ( 1522 PWs) bands (ev): -4.4693 -4.4693 0.2088 0.2088 0.5618 0.5618 1.7790 1.7790 2.0938 2.0938 2.5061 2.5061 3.5243 3.5243 4.6321 4.6321 5.0058 5.0058 9.2205 9.2205 13.1813 13.1813 14.3165 14.3165 14.7523 14.7523 k = 0.5000-0.0126-0.5199 ( 1524 PWs) bands (ev): -4.4680 -4.4680 0.2094 0.2094 0.5714 0.5714 1.7838 1.7838 2.0981 2.0981 2.5291 2.5291 3.5953 3.5953 4.5789 4.5789 4.9034 4.9034 9.2016 9.2016 13.2089 13.2089 14.3232 14.3232 14.7505 14.7505 k = 0.5000-0.0053-0.5300 ( 1520 PWs) bands (ev): -4.4665 -4.4665 0.2098 0.2098 0.5795 0.5795 1.7875 1.7875 2.1016 2.1016 2.5491 2.5491 3.6693 3.6693 4.5328 4.5328 4.8051 4.8051 9.1848 9.1848 13.2224 13.2224 14.3330 14.3330 14.7504 14.7504 k = 0.5000 0.0021-0.5402 ( 1520 PWs) bands (ev): -4.4648 -4.4648 0.2099 0.2099 0.5859 0.5859 1.7901 1.7901 2.1044 2.1044 2.5655 2.5655 3.7455 3.7455 4.4935 4.4935 4.7126 4.7126 9.1699 9.1699 13.2212 13.2212 14.3470 14.3470 14.7522 14.7522 k = 0.5000 0.0094-0.5503 ( 1520 PWs) bands (ev): -4.4630 -4.4630 0.2097 0.2097 0.5907 0.5907 1.7918 1.7918 2.1063 2.1063 2.5780 2.5780 3.8218 3.8218 4.4603 4.4603 4.6292 4.6292 9.1571 9.1571 13.2055 13.2055 14.3650 14.3650 14.7561 14.7561 k = 0.5000 0.0168-0.5605 ( 1520 PWs) bands (ev): -4.4609 -4.4609 0.2093 0.2093 0.5938 0.5938 1.7925 1.7925 2.1075 2.1075 2.5861 2.5861 3.8951 3.8951 4.4304 4.4304 4.5615 4.5615 9.1461 9.1461 13.1764 13.1764 14.3861 14.3861 14.7622 14.7622 k = 0.5000 0.0241-0.5707 ( 1526 PWs) bands (ev): -4.4587 -4.4587 0.2086 0.2086 0.5952 0.5952 1.7922 1.7922 2.1078 2.1078 2.5897 2.5897 3.9585 3.9585 4.4008 4.4008 4.5195 4.5195 9.1370 9.1370 13.1352 13.1352 14.4089 14.4089 14.7706 14.7706 k = 0.5000 0.0315-0.5808 ( 1524 PWs) bands (ev): -4.4563 -4.4563 0.2076 0.2076 0.5949 0.5949 1.7910 1.7910 2.1073 2.1073 2.5887 2.5887 3.9996 3.9996 4.3801 4.3801 4.5070 4.5070 9.1298 9.1298 13.0837 13.0837 14.4314 14.4314 14.7812 14.7812 k = 0.5000 0.0388-0.5910 ( 1528 PWs) bands (ev): -4.4537 -4.4537 0.2064 0.2064 0.5929 0.5929 1.7888 1.7888 2.1060 2.1060 2.5830 2.5830 4.0044 4.0044 4.3864 4.3864 4.5201 4.5201 9.1245 9.1245 13.0236 13.0236 14.4518 14.4518 14.7937 14.7937 k = 0.7381 0.1846-0.1478 ( 1528 PWs) bands (ev): -4.4537 -4.4537 0.2064 0.2064 0.5929 0.5929 1.7888 1.7888 2.1060 2.1060 2.5830 2.5830 4.0044 4.0044 4.3864 4.3864 4.5201 4.5201 9.1245 9.1245 13.0236 13.0236 14.4518 14.4518 14.7937 14.7937 k = 0.7317 0.1879-0.1379 ( 1526 PWs) bands (ev): -4.4510 -4.4510 0.2049 0.2049 0.5892 0.5892 1.7857 1.7857 2.1039 2.1039 2.5732 2.5732 3.9746 3.9746 4.4192 4.4192 4.5565 4.5565 9.1212 9.1212 12.9577 12.9577 14.4682 14.4682 14.8074 14.8074 k = 0.7252 0.1912-0.1279 ( 1530 PWs) bands (ev): -4.4481 -4.4481 0.2031 0.2031 0.5839 0.5839 1.7818 1.7818 2.1011 2.1011 2.5595 2.5595 3.9248 3.9248 4.4632 4.4632 4.6165 4.6165 9.1198 9.1198 12.8862 12.8862 14.4797 14.4797 14.8217 14.8217 k = 0.7188 0.1945-0.1179 ( 1526 PWs) bands (ev): -4.4450 -4.4450 0.2011 0.2011 0.5770 0.5770 1.7768 1.7768 2.0976 2.0976 2.5422 2.5422 3.8665 3.8665 4.5106 4.5106 4.6963 4.6963 9.1204 9.1204 12.8104 12.8104 14.4854 14.4854 14.8356 14.8356 k = 0.7124 0.1978-0.1079 ( 1520 PWs) bands (ev): -4.4418 -4.4418 0.1989 0.1989 0.5685 0.5685 1.7709 1.7709 2.0934 2.0934 2.5218 2.5218 3.8057 3.8057 4.5611 4.5611 4.7893 4.7893 9.1231 9.1231 12.7311 12.7311 14.4845 14.4845 14.8480 14.8480 k = 0.7059 0.2010-0.0979 ( 1518 PWs) bands (ev): -4.4385 -4.4385 0.1964 0.1964 0.5585 0.5585 1.7640 1.7640 2.0886 2.0886 2.4989 2.4989 3.7453 3.7453 4.6162 4.6162 4.8905 4.8905 9.1279 9.1279 12.6490 12.6490 14.4765 14.4765 14.8580 14.8580 k = 0.6995 0.2043-0.0879 ( 1522 PWs) bands (ev): -4.4350 -4.4350 0.1936 0.1936 0.5471 0.5471 1.7560 1.7560 2.0833 2.0833 2.4739 2.4739 3.6868 3.6868 4.6765 4.6765 4.9970 4.9970 9.1350 9.1350 12.5648 12.5648 14.4605 14.4605 14.8647 14.8647 k = 0.6931 0.2076-0.0780 ( 1522 PWs) bands (ev): -4.4315 -4.4315 0.1907 0.1907 0.5343 0.5343 1.7469 1.7469 2.0774 2.0774 2.4474 2.4474 3.6311 3.6311 4.7420 4.7420 5.1069 5.1069 9.1446 9.1446 12.4789 12.4789 14.4361 14.4361 14.8678 14.8678 k = 0.6866 0.2109-0.0680 ( 1524 PWs) bands (ev): -4.4278 -4.4278 0.1875 0.1875 0.5202 0.5202 1.7367 1.7367 2.0710 2.0710 2.4198 2.4198 3.5786 3.5786 4.8127 4.8127 5.2192 5.2192 9.1568 9.1568 12.3917 12.3917 14.4026 14.4026 14.8668 14.8668 k = 0.6802 0.2142-0.0580 ( 1528 PWs) bands (ev): -4.4240 -4.4240 0.1841 0.1841 0.5050 0.5050 1.7252 1.7252 2.0643 2.0643 2.3917 2.3917 3.5296 3.5296 4.8881 4.8881 5.3331 5.3331 9.1717 9.1717 12.3036 12.3036 14.3595 14.3595 14.8616 14.8616 k = 0.6738 0.2175-0.0480 ( 1524 PWs) bands (ev): -4.4201 -4.4201 0.1806 0.1806 0.4887 0.4887 1.7126 1.7126 2.0572 2.0572 2.3636 2.3636 3.4841 3.4841 4.9680 4.9680 5.4478 5.4478 9.1898 9.1898 12.2149 12.2149 14.3068 14.3068 14.8521 14.8521 k = 0.6673 0.2207-0.0380 ( 1524 PWs) bands (ev): -4.4162 -4.4162 0.1768 0.1768 0.4714 0.4714 1.6986 1.6986 2.0499 2.0499 2.3358 2.3358 3.4423 3.4423 5.0519 5.0519 5.5628 5.5628 9.2110 9.2110 12.1256 12.1256 14.2445 14.2445 14.8381 14.8381 k = 0.6609 0.2240-0.0280 ( 1524 PWs) bands (ev): -4.4122 -4.4122 0.1729 0.1729 0.4533 0.4533 1.6833 1.6833 2.0423 2.0423 2.3087 2.3087 3.4040 3.4040 5.1396 5.1396 5.6776 5.6776 9.2358 9.2358 12.0359 12.0359 14.1732 14.1732 14.8193 14.8193 k = 0.6545 0.2273-0.0180 ( 1524 PWs) bands (ev): -4.4081 -4.4081 0.1688 0.1688 0.4344 0.4344 1.6668 1.6668 2.0346 2.0346 2.2827 2.2827 3.3690 3.3690 5.2306 5.2306 5.7916 5.7916 9.2644 9.2644 11.9461 11.9461 14.0937 14.0937 14.7952 14.7952 k = 0.6480 0.2306-0.0081 ( 1524 PWs) bands (ev): -4.4041 -4.4041 0.1646 0.1646 0.4151 0.4151 1.6490 1.6490 2.0267 2.0267 2.2581 2.2581 3.3374 3.3374 5.3247 5.3247 5.9043 5.9043 9.2971 9.2971 11.8560 11.8560 14.0070 14.0070 14.7654 14.7654 k = 0.6416 0.2339 0.0019 ( 1524 PWs) bands (ev): -4.4000 -4.4000 0.1603 0.1603 0.3953 0.3953 1.6300 1.6300 2.0188 2.0188 2.2352 2.2352 3.3088 3.3088 5.4214 5.4214 6.0151 6.0151 9.3342 9.3342 11.7659 11.7659 13.9142 13.9142 14.7293 14.7293 k = 0.6351 0.2372 0.0119 ( 1528 PWs) bands (ev): -4.3960 -4.3960 0.1558 0.1558 0.3752 0.3752 1.6099 1.6099 2.0109 2.0109 2.2140 2.2140 3.2831 3.2831 5.5205 5.5205 6.1235 6.1235 9.3761 9.3761 11.6757 11.6757 13.8167 13.8167 14.6861 14.6861 k = 0.6287 0.2405 0.0219 ( 1528 PWs) bands (ev): -4.3919 -4.3919 0.1513 0.1513 0.3550 0.3550 1.5889 1.5889 2.0030 2.0030 2.1946 2.1946 3.2600 3.2600 5.6217 5.6217 6.2291 6.2291 9.4230 9.4230 11.5854 11.5854 13.7157 13.7157 14.6355 14.6355 k = 0.6223 0.2437 0.0319 ( 1530 PWs) bands (ev): -4.3879 -4.3879 0.1468 0.1468 0.3347 0.3347 1.5672 1.5672 1.9952 1.9952 2.1772 2.1772 3.2394 3.2394 5.7246 5.7246 6.3312 6.3312 9.4753 9.4753 11.4951 11.4951 13.6124 13.6124 14.5769 14.5769 k = 0.6158 0.2470 0.0419 ( 1530 PWs) bands (ev): -4.3840 -4.3840 0.1422 0.1422 0.3147 0.3147 1.5449 1.5449 1.9875 1.9875 2.1616 2.1616 3.2211 3.2211 5.8289 5.8289 6.4293 6.4293 9.5331 9.5331 11.4048 11.4048 13.5081 13.5081 14.5101 14.5101 k = 0.6094 0.2503 0.0518 ( 1524 PWs) bands (ev): -4.3802 -4.3802 0.1375 0.1375 0.2949 0.2949 1.5223 1.5223 1.9801 1.9801 2.1477 2.1477 3.2048 3.2048 5.9341 5.9341 6.5230 6.5230 9.5968 9.5968 11.3146 11.3146 13.4037 13.4037 14.4348 14.4348 k = 0.6030 0.2536 0.0618 ( 1528 PWs) bands (ev): -4.3764 -4.3764 0.1329 0.1329 0.2756 0.2756 1.4997 1.4997 1.9730 1.9730 2.1355 2.1355 3.1903 3.1903 6.0400 6.0400 6.6119 6.6119 9.6663 9.6663 11.2247 11.2247 13.3002 13.3002 14.3513 14.3513 k = 0.5965 0.2569 0.0718 ( 1526 PWs) bands (ev): -4.3728 -4.3728 0.1283 0.1283 0.2569 0.2569 1.4772 1.4772 1.9662 1.9662 2.1248 2.1248 3.1776 3.1776 6.1461 6.1461 6.6956 6.6956 9.7416 9.7416 11.1353 11.1353 13.1986 13.1986 14.2599 14.2599 k = 0.5901 0.2602 0.0818 ( 1526 PWs) bands (ev): -4.3693 -4.3693 0.1238 0.1238 0.2388 0.2388 1.4551 1.4551 1.9599 1.9599 2.1155 2.1155 3.1663 3.1663 6.2519 6.2519 6.7739 6.7739 9.8225 9.8225 11.0469 11.0469 13.0996 13.0996 14.1610 14.1610 k = 0.5837 0.2634 0.0918 ( 1520 PWs) bands (ev): -4.3660 -4.3660 0.1193 0.1193 0.2216 0.2216 1.4337 1.4337 1.9539 1.9539 2.1074 2.1074 3.1565 3.1565 6.3569 6.3569 6.8464 6.8464 9.9084 9.9084 10.9600 10.9600 13.0038 13.0038 14.0555 14.0555 k = 0.5772 0.2667 0.1018 ( 1526 PWs) bands (ev): -4.3628 -4.3628 0.1148 0.1148 0.2053 0.2053 1.4132 1.4132 1.9484 1.9484 2.1004 2.1004 3.1478 3.1478 6.4605 6.4605 6.9131 6.9131 9.9982 9.9982 10.8760 10.8760 12.9115 12.9115 13.9444 13.9444 k = 0.5708 0.2700 0.1117 ( 1524 PWs) bands (ev): -4.3598 -4.3598 0.1105 0.1105 0.1902 0.1902 1.3937 1.3937 1.9433 1.9433 2.0943 2.0943 3.1403 3.1403 6.5619 6.5619 6.9740 6.9740 10.0899 10.0899 10.7969 10.7969 12.8231 12.8231 13.8290 13.8290 k = 0.5644 0.2733 0.1217 ( 1526 PWs) bands (ev): -4.3571 -4.3571 0.1062 0.1062 0.1762 0.1762 1.3754 1.3754 1.9387 1.9387 2.0890 2.0890 3.1338 3.1338 6.6604 6.6604 7.0291 7.0291 10.1792 10.1792 10.7270 10.7270 12.7387 12.7387 13.7107 13.7107 k = 0.5579 0.2766 0.1317 ( 1526 PWs) bands (ev): -4.3545 -4.3545 0.1020 0.1020 0.1635 0.1635 1.3584 1.3584 1.9346 1.9346 2.0846 2.0846 3.1281 3.1281 6.7551 6.7551 7.0786 7.0786 10.2565 10.2565 10.6760 10.6760 12.6579 12.6579 13.5914 13.5914 k = 0.5515 0.2799 0.1417 ( 1520 PWs) bands (ev): -4.3522 -4.3522 0.0979 0.0979 0.1522 0.1522 1.3429 1.3429 1.9310 1.9310 2.0807 2.0807 3.1233 3.1233 6.8447 6.8447 7.1227 7.1227 10.3028 10.3028 10.6629 10.6629 12.5805 12.5805 13.4732 13.4732 k = 0.5450 0.2832 0.1517 ( 1522 PWs) bands (ev): -4.3501 -4.3501 0.0939 0.0939 0.1424 0.1424 1.3290 1.3290 1.9278 1.9278 2.0775 2.0775 3.1192 3.1192 6.9281 6.9281 7.1617 7.1617 10.3026 10.3026 10.7030 10.7030 12.5057 12.5057 13.3585 13.3585 k = 0.5386 0.2864 0.1617 ( 1522 PWs) bands (ev): -4.3483 -4.3483 0.0900 0.0900 0.1342 0.1342 1.3168 1.3168 1.9250 1.9250 2.0748 2.0748 3.1158 3.1158 7.0036 7.0036 7.1960 7.1960 10.2695 10.2695 10.7824 10.7824 12.4328 12.4328 13.2504 13.2504 k = 0.5322 0.2897 0.1716 ( 1524 PWs) bands (ev): -4.3467 -4.3467 0.0863 0.0863 0.1274 0.1274 1.3064 1.3064 1.9227 1.9227 2.0727 2.0727 3.1130 3.1130 7.0696 7.0696 7.2263 7.2263 10.2248 10.2248 10.8788 10.8788 12.3611 12.3611 13.1521 13.1521 k = 0.5257 0.2930 0.1816 ( 1524 PWs) bands (ev): -4.3454 -4.3454 0.0830 0.0830 0.1222 0.1222 1.2977 1.2977 1.9209 1.9209 2.0709 2.0709 3.1108 3.1108 7.1241 7.1241 7.2529 7.2529 10.1802 10.1802 10.9789 10.9789 12.2909 12.2909 13.0669 13.0669 k = 0.5193 0.2963 0.1916 ( 1526 PWs) bands (ev): -4.3444 -4.3444 0.0802 0.0802 0.1182 0.1182 1.2910 1.2910 1.9194 1.9194 2.0696 2.0696 3.1091 3.1091 7.1657 7.1657 7.2763 7.2763 10.1415 10.1415 11.0736 11.0736 12.2241 12.2241 12.9979 12.9979 k = 0.5129 0.2996 0.2016 ( 1532 PWs) bands (ev): -4.3436 -4.3436 0.0781 0.0781 0.1155 0.1155 1.2861 1.2861 1.9184 1.9184 2.0687 2.0687 3.1079 3.1079 7.1940 7.1940 7.2954 7.2954 10.1119 10.1119 11.1538 11.1538 12.1656 12.1656 12.9474 12.9474 k = 0.5064 0.3029 0.2116 ( 1530 PWs) bands (ev): -4.3432 -4.3432 0.0768 0.0768 0.1139 0.1139 1.2832 1.2832 1.9178 1.9178 2.0681 2.0681 3.1072 3.1072 7.2100 7.2100 7.3082 7.3082 10.0934 10.0934 11.2092 11.2092 12.1240 12.1240 12.9166 12.9166 k = 0.5000 0.3062 0.2216 ( 1524 PWs) bands (ev): -4.3431 -4.3431 0.0763 0.0763 0.1134 0.1134 1.2822 1.2822 1.9176 1.9176 2.0679 2.0679 3.1070 3.1070 7.2152 7.2152 7.3128 7.3128 10.0871 10.0871 11.2293 11.2293 12.1086 12.1086 12.9063 12.9063 k = 0.5000 0.3062 0.2216 ( 1524 PWs) bands (ev): -4.3431 -4.3431 0.0763 0.0763 0.1134 0.1134 1.2822 1.2822 1.9176 1.9176 2.0679 2.0679 3.1070 3.1070 7.2152 7.2152 7.3128 7.3128 10.0871 10.0871 11.2293 11.2293 12.1086 12.1086 12.9063 12.9063 k = 0.4900 0.3000 0.2171 ( 1533 PWs) bands (ev): -4.3443 -4.3443 0.0765 0.0765 0.1139 0.1139 1.2835 1.2835 1.9179 1.9179 2.0678 2.0678 3.1074 3.1074 7.2140 7.2140 7.3113 7.3113 10.0859 10.0859 11.2316 11.2316 12.1123 12.1123 12.9094 12.9094 k = 0.4800 0.2939 0.2127 ( 1533 PWs) bands (ev): -4.3480 -4.3480 0.0772 0.0772 0.1154 0.1154 1.2872 1.2872 1.9187 1.9187 2.0674 2.0674 3.1087 3.1087 7.2104 7.2104 7.3069 7.3069 10.0826 10.0826 11.2384 11.2384 12.1233 12.1233 12.9186 12.9186 k = 0.4700 0.2878 0.2083 ( 1530 PWs) bands (ev): -4.3542 -4.3542 0.0784 0.0784 0.1178 0.1178 1.2933 1.2933 1.9201 1.9201 2.0668 2.0668 3.1109 3.1109 7.2045 7.2045 7.2995 7.2995 10.0769 10.0769 11.2501 11.2501 12.1415 12.1415 12.9338 12.9338 k = 0.4600 0.2817 0.2038 ( 1530 PWs) bands (ev): -4.3628 -4.3628 0.0799 0.0799 0.1211 0.1211 1.3018 1.3018 1.9221 1.9221 2.0660 2.0660 3.1141 3.1141 7.1962 7.1962 7.2894 7.2894 10.0686 10.0686 11.2666 11.2666 12.1670 12.1670 12.9552 12.9552 k = 0.4500 0.2755 0.1994 ( 1530 PWs) bands (ev): -4.3737 -4.3737 0.0820 0.0820 0.1252 0.1252 1.3127 1.3127 1.9246 1.9246 2.0649 2.0649 3.1184 3.1184 7.1857 7.1857 7.2764 7.2764 10.0575 10.0575 11.2883 11.2883 12.1993 12.1993 12.9825 12.9825 k = 0.4400 0.2694 0.1950 ( 1530 PWs) bands (ev): -4.3869 -4.3869 0.0844 0.0844 0.1301 0.1301 1.3257 1.3257 1.9277 1.9277 2.0636 2.0636 3.1238 3.1238 7.1730 7.1730 7.2607 7.2607 10.0434 10.0434 11.3155 11.3155 12.2385 12.2385 13.0156 13.0156 k = 0.4300 0.2633 0.1905 ( 1530 PWs) bands (ev): -4.4023 -4.4023 0.0873 0.0873 0.1356 0.1356 1.3409 1.3409 1.9314 1.9314 2.0622 2.0622 3.1305 3.1305 7.1582 7.1582 7.2425 7.2425 10.0261 10.0261 11.3484 11.3484 12.2843 12.2843 13.0546 13.0546 k = 0.4200 0.2572 0.1861 ( 1530 PWs) bands (ev): -4.4196 -4.4196 0.0905 0.0905 0.1416 0.1416 1.3581 1.3581 1.9356 1.9356 2.0605 2.0605 3.1387 3.1387 7.1414 7.1414 7.2219 7.2219 10.0052 10.0052 11.3872 11.3872 12.3364 12.3364 13.0993 13.0993 k = 0.4100 0.2510 0.1817 ( 1530 PWs) bands (ev): -4.4390 -4.4390 0.0942 0.0942 0.1482 0.1482 1.3770 1.3770 1.9405 1.9405 2.0587 2.0587 3.1485 3.1485 7.1227 7.1227 7.1989 7.1989 9.9807 9.9807 11.4321 11.4321 12.3948 12.3948 13.1496 13.1496 k = 0.4000 0.2449 0.1773 ( 1524 PWs) bands (ev): -4.4600 -4.4600 0.0982 0.0982 0.1550 0.1550 1.3976 1.3976 1.9459 1.9459 2.0567 2.0567 3.1602 3.1602 7.1022 7.1022 7.1738 7.1738 9.9522 9.9522 11.4832 11.4832 12.4590 12.4590 13.2053 13.2053 k = 0.3900 0.2388 0.1728 ( 1524 PWs) bands (ev): -4.4828 -4.4828 0.1025 0.1025 0.1621 0.1621 1.4197 1.4197 1.9518 1.9518 2.0546 2.0546 3.1739 3.1739 7.0801 7.0801 7.1466 7.1466 9.9198 9.9198 11.5406 11.5406 12.5290 12.5290 13.2662 13.2662 k = 0.3800 0.2327 0.1684 ( 1524 PWs) bands (ev): -4.5070 -4.5070 0.1072 0.1072 0.1694 0.1694 1.4429 1.4429 1.9582 1.9582 2.0524 2.0524 3.1900 3.1900 7.0564 7.0564 7.1177 7.1177 9.8833 9.8833 11.6042 11.6042 12.6046 12.6046 13.3324 13.3324 k = 0.3700 0.2266 0.1640 ( 1524 PWs) bands (ev): -4.5326 -4.5326 0.1122 0.1122 0.1767 0.1767 1.4672 1.4672 1.9651 1.9651 2.0502 2.0502 3.2087 3.2087 7.0313 7.0313 7.0870 7.0870 9.8427 9.8427 11.6740 11.6740 12.6856 12.6856 13.4035 13.4035 k = 0.3600 0.2204 0.1595 ( 1524 PWs) bands (ev): -4.5594 -4.5594 0.1174 0.1174 0.1839 0.1839 1.4922 1.4922 1.9724 1.9724 2.0479 2.0479 3.2302 3.2302 7.0049 7.0049 7.0548 7.0548 9.7980 9.7980 11.7498 11.7498 12.7717 12.7717 13.4795 13.4795 k = 0.3500 0.2143 0.1551 ( 1515 PWs) bands (ev): -4.5872 -4.5872 0.1229 0.1229 0.1911 0.1911 1.5177 1.5177 1.9801 1.9801 2.0456 2.0456 3.2548 3.2548 6.9775 6.9775 7.0212 7.0212 9.7492 9.7492 11.8316 11.8316 12.8629 12.8629 13.5601 13.5601 k = 0.3400 0.2082 0.1507 ( 1515 PWs) bands (ev): -4.6160 -4.6160 0.1287 0.1287 0.1980 0.1980 1.5435 1.5435 1.9880 1.9880 2.0433 2.0433 3.2828 3.2828 6.9490 6.9490 6.9865 6.9865 9.6964 9.6964 11.9191 11.9191 12.9589 12.9589 13.6453 13.6453 k = 0.3300 0.2021 0.1462 ( 1509 PWs) bands (ev): -4.6455 -4.6455 0.1346 0.1346 0.2048 0.2048 1.5694 1.5694 1.9960 1.9960 2.0410 2.0410 3.3144 3.3144 6.9196 6.9196 6.9506 6.9506 9.6395 9.6395 12.0122 12.0122 13.0597 13.0597 13.7348 13.7348 k = 0.3200 0.1959 0.1418 ( 1521 PWs) bands (ev): -4.6755 -4.6755 0.1406 0.1406 0.2112 0.2112 1.5953 1.5953 2.0041 2.0041 2.0388 2.0388 3.3499 3.3499 6.8895 6.8895 6.9138 6.9138 9.5788 9.5788 12.1106 12.1106 13.1651 13.1651 13.8285 13.8285 k = 0.3100 0.1898 0.1374 ( 1530 PWs) bands (ev): -4.7061 -4.7061 0.1468 0.1468 0.2174 0.2174 1.6209 1.6209 2.0120 2.0120 2.0367 2.0367 3.3894 3.3894 6.8587 6.8587 6.8763 6.8763 9.5141 9.5141 12.2141 12.2141 13.2750 13.2750 13.9261 13.9261 k = 0.3000 0.1837 0.1329 ( 1530 PWs) bands (ev): -4.7369 -4.7369 0.1532 0.1532 0.2232 0.2232 1.6461 1.6461 2.0198 2.0198 2.0347 2.0347 3.4332 3.4332 6.8275 6.8275 6.8381 6.8381 9.4457 9.4457 12.3224 12.3224 13.3892 13.3892 14.0277 14.0277 k = 0.2900 0.1776 0.1285 ( 1524 PWs) bands (ev): -4.7679 -4.7679 0.1596 0.1596 0.2286 0.2286 1.6709 1.6709 2.0273 2.0273 2.0329 2.0329 3.4812 3.4812 6.7960 6.7960 6.7995 6.7995 9.3737 9.3737 12.4354 12.4354 13.5076 13.5076 14.1328 14.1328 k = 0.2800 0.1714 0.1241 ( 1518 PWs) bands (ev): -4.7990 -4.7990 0.1660 0.1660 0.2337 0.2337 1.6952 1.6952 2.0312 2.0312 2.0343 2.0343 3.5337 3.5337 6.7606 6.7606 6.7642 6.7642 9.2981 9.2981 12.5528 12.5528 13.6301 13.6301 14.2415 14.2415 k = 0.2700 0.1653 0.1196 ( 1518 PWs) bands (ev): -4.8300 -4.8300 0.1724 0.1724 0.2383 0.2383 1.7189 1.7189 2.0297 2.0297 2.0408 2.0408 3.5905 3.5905 6.7214 6.7214 6.7322 6.7322 9.2191 9.2191 12.6743 12.6743 13.7565 13.7565 14.3534 14.3534 k = 0.2600 0.1592 0.1152 ( 1524 PWs) bands (ev): -4.8608 -4.8608 0.1788 0.1788 0.2426 0.2426 1.7420 1.7420 2.0283 2.0283 2.0468 2.0468 3.6517 3.6517 6.6821 6.6821 6.7003 6.7003 9.1368 9.1368 12.7997 12.7997 13.8868 13.8868 14.4684 14.4684 k = 0.2500 0.1531 0.1108 ( 1531 PWs) bands (ev): -4.8913 -4.8913 0.1852 0.1852 0.2465 0.2465 1.7645 1.7645 2.0272 2.0272 2.0521 2.0521 3.7173 3.7173 6.6429 6.6429 6.6685 6.6685 9.0513 9.0513 12.9287 12.9287 14.0207 14.0207 14.5862 14.5862 k = 0.2400 0.1470 0.1064 ( 1531 PWs) bands (ev): -4.9214 -4.9214 0.1915 0.1915 0.2500 0.2500 1.7864 1.7864 2.0263 2.0263 2.0568 2.0568 3.7870 3.7870 6.6039 6.6039 6.6369 6.6369 8.9627 8.9627 13.0610 13.0610 14.1582 14.1582 14.7066 14.7066 k = 0.2300 0.1408 0.1019 ( 1516 PWs) bands (ev): -4.9509 -4.9509 0.1977 0.1977 0.2532 0.2532 1.8077 1.8077 2.0256 2.0256 2.0608 2.0608 3.8607 3.8607 6.5652 6.5652 6.6056 6.6056 8.8713 8.8713 13.1964 13.1964 14.2990 14.2990 14.8294 14.8294 k = 0.2200 0.1347 0.0975 ( 1516 PWs) bands (ev): -4.9798 -4.9798 0.2038 0.2038 0.2560 0.2560 1.8285 1.8285 2.0251 2.0251 2.0641 2.0641 3.9383 3.9383 6.5269 6.5269 6.5748 6.5748 8.7771 8.7771 13.3346 13.3346 14.4430 14.4430 14.9541 14.9541 k = 0.2100 0.1286 0.0931 ( 1516 PWs) bands (ev): -5.0081 -5.0081 0.2097 0.2097 0.2585 0.2585 1.8487 1.8487 2.0248 2.0248 2.0668 2.0668 4.0196 4.0196 6.4892 6.4892 6.5445 6.5445 8.6803 8.6803 13.4751 13.4751 14.5899 14.5899 15.0805 15.0805 k = 0.2000 0.1225 0.0886 ( 1522 PWs) bands (ev): -5.0355 -5.0355 0.2155 0.2155 0.2606 0.2606 1.8683 1.8683 2.0248 2.0248 2.0690 2.0690 4.1044 4.1044 6.4522 6.4522 6.5148 6.5148 8.5811 8.5811 13.6179 13.6179 14.7395 14.7395 15.2080 15.2080 k = 0.1900 0.1163 0.0842 ( 1522 PWs) bands (ev): -5.0621 -5.0621 0.2210 0.2210 0.2625 0.2625 1.8874 1.8874 2.0250 2.0250 2.0706 2.0706 4.1925 4.1925 6.4159 6.4159 6.4859 6.4859 8.4796 8.4796 13.7624 13.7624 14.8915 14.8915 15.3361 15.3361 k = 0.1800 0.1102 0.0798 ( 1522 PWs) bands (ev): -5.0877 -5.0877 0.2264 0.2264 0.2641 0.2641 1.9059 1.9059 2.0254 2.0254 2.0717 2.0717 4.2837 4.2837 6.3806 6.3806 6.4578 6.4578 8.3760 8.3760 13.9084 13.9084 15.0456 15.0456 15.4641 15.4641 k = 0.1700 0.1041 0.0753 ( 1513 PWs) bands (ev): -5.1124 -5.1124 0.2315 0.2315 0.2654 0.2654 1.9238 1.9238 2.0259 2.0259 2.0724 2.0724 4.3777 4.3777 6.3464 6.3464 6.4306 6.4306 8.2704 8.2704 14.0555 14.0555 15.2012 15.2012 15.5911 15.5911 k = 0.1600 0.0980 0.0709 ( 1513 PWs) bands (ev): -5.1359 -5.1359 0.2364 0.2364 0.2665 0.2665 1.9410 1.9410 2.0267 2.0267 2.0728 2.0728 4.4743 4.4743 6.3132 6.3132 6.4044 6.4044 8.1630 8.1630 14.2033 14.2033 15.3579 15.3579 15.7158 15.7158 k = 0.1500 0.0918 0.0665 ( 1513 PWs) bands (ev): -5.1583 -5.1583 0.2410 0.2410 0.2674 0.2674 1.9576 1.9576 2.0276 2.0276 2.0728 2.0728 4.5734 4.5734 6.2814 6.2814 6.3793 6.3793 8.0540 8.0540 14.3513 14.3513 15.5152 15.5152 15.8365 15.8365 k = 0.1400 0.0857 0.0620 ( 1510 PWs) bands (ev): -5.1795 -5.1795 0.2454 0.2454 0.2682 0.2682 1.9734 1.9734 2.0286 2.0286 2.0727 2.0727 4.6748 4.6748 6.2510 6.2510 6.3554 6.3554 7.9434 7.9434 14.4991 14.4991 15.6723 15.6723 15.9512 15.9512 k = 0.1300 0.0796 0.0576 ( 1516 PWs) bands (ev): -5.1995 -5.1995 0.2494 0.2494 0.2687 0.2687 1.9885 1.9885 2.0297 2.0297 2.0723 2.0723 4.7782 4.7782 6.2221 6.2221 6.3328 6.3328 7.8316 7.8316 14.6461 14.6461 15.8283 15.8283 16.0574 16.0574 k = 0.1200 0.0735 0.0532 ( 1510 PWs) bands (ev): -5.2181 -5.2181 0.2532 0.2532 0.2692 0.2692 2.0026 2.0026 2.0309 2.0309 2.0719 2.0719 4.8834 4.8834 6.1948 6.1948 6.3115 6.3115 7.7187 7.7187 14.7917 14.7917 15.9824 15.9824 16.1521 16.1521 k = 0.1100 0.0674 0.0487 ( 1510 PWs) bands (ev): -5.2355 -5.2355 0.2567 0.2567 0.2695 0.2695 2.0158 2.0158 2.0322 2.0322 2.0715 2.0715 4.9902 4.9902 6.1693 6.1693 6.2916 6.2916 7.6048 7.6048 14.9352 14.9352 16.1333 16.1333 16.2326 16.2326 k = 0.1000 0.0612 0.0443 ( 1510 PWs) bands (ev): -5.2514 -5.2514 0.2599 0.2599 0.2697 0.2697 2.0278 2.0278 2.0334 2.0334 2.0713 2.0713 5.0985 5.0985 6.1456 6.1456 6.2731 6.2731 7.4901 7.4901 15.0757 15.0757 16.2798 16.2798 16.2971 16.2971 k = 0.0900 0.0551 0.0399 ( 1513 PWs) bands (ev): -5.2659 -5.2659 0.2628 0.2628 0.2698 0.2698 2.0347 2.0347 2.0385 2.0385 2.0714 2.0714 5.2078 5.2078 6.1238 6.1238 6.2563 6.2563 7.3749 7.3749 15.2124 15.2124 16.3458 16.3458 16.4196 16.4196 k = 0.0800 0.0490 0.0355 ( 1513 PWs) bands (ev): -5.2790 -5.2790 0.2654 0.2654 0.2699 0.2699 2.0359 2.0359 2.0473 2.0473 2.0723 2.0723 5.3181 5.3181 6.1041 6.1041 6.2410 6.2410 7.2595 7.2595 15.3441 15.3441 16.3802 16.3802 16.5481 16.5481 k = 0.0700 0.0429 0.0310 ( 1513 PWs) bands (ev): -5.2906 -5.2906 0.2677 0.2677 0.2699 0.2699 2.0370 2.0370 2.0537 2.0537 2.0747 2.0747 5.4289 5.4289 6.0866 6.0866 6.2274 6.2274 7.1441 7.1441 15.4695 15.4695 16.4031 16.4031 16.6476 16.6476 k = 0.0600 0.0367 0.0266 ( 1519 PWs) bands (ev): -5.3007 -5.3007 0.2697 0.2697 0.2699 0.2699 2.0380 2.0380 2.0574 2.0574 2.0786 2.0786 5.5397 5.5397 6.0713 6.0713 6.2155 6.2155 7.0291 7.0291 15.5871 15.5871 16.4175 16.4175 16.6780 16.6780 k = 0.0500 0.0306 0.0222 ( 1519 PWs) bands (ev): -5.3093 -5.3093 0.2699 0.2699 0.2714 0.2714 2.0390 2.0390 2.0590 2.0590 2.0835 2.0835 5.6498 5.6498 6.0585 6.0585 6.2054 6.2054 6.9154 6.9154 15.6951 15.6951 16.4260 16.4260 16.6637 16.6637 k = 0.0400 0.0245 0.0177 ( 1519 PWs) bands (ev): -5.3164 -5.3164 0.2698 0.2698 0.2728 0.2728 2.0398 2.0398 2.0596 2.0596 2.0882 2.0882 5.7578 5.7578 6.0485 6.0485 6.1970 6.1970 6.8039 6.8039 15.7913 15.7913 16.4307 16.4307 16.6390 16.6390 k = 0.0300 0.0184 0.0133 ( 1519 PWs) bands (ev): -5.3219 -5.3219 0.2698 0.2698 0.2738 0.2738 2.0404 2.0404 2.0598 2.0598 2.0922 2.0922 5.8608 5.8608 6.0419 6.0419 6.1905 6.1905 6.6968 6.6968 15.8728 15.8728 16.4330 16.4330 16.6130 16.6130 k = 0.0200 0.0122 0.0089 ( 1519 PWs) bands (ev): -5.3258 -5.3258 0.2697 0.2697 0.2746 0.2746 2.0409 2.0409 2.0598 2.0598 2.0952 2.0952 5.9506 5.9506 6.0423 6.0423 6.1858 6.1858 6.5990 6.5990 15.9360 15.9360 16.4340 16.4340 16.5899 16.5899 k = 0.0100 0.0061 0.0044 ( 1519 PWs) bands (ev): -5.3282 -5.3282 0.2697 0.2697 0.2751 0.2751 2.0411 2.0411 2.0598 2.0598 2.0970 2.0970 6.0006 6.0006 6.0648 6.0648 6.1830 6.1830 6.5220 6.5220 15.9768 15.9768 16.4343 16.4343 16.5736 16.5736 k = 0.0000 0.0000 0.0000 ( 1519 PWs) bands (ev): -5.3290 -5.3290 0.2697 0.2697 0.2752 0.2752 2.0412 2.0412 2.0598 2.0598 2.0976 2.0976 6.0088 6.0088 6.0869 6.0869 6.1820 6.1820 6.4901 6.4901 15.9909 15.9909 16.4344 16.4344 16.5676 16.5676 k = 0.0000 0.0000 0.0000 ( 1519 PWs) bands (ev): -5.3290 -5.3290 0.2697 0.2697 0.2752 0.2752 2.0412 2.0412 2.0598 2.0598 2.0976 2.0976 6.0088 6.0088 6.0869 6.0869 6.1820 6.1820 6.4901 6.4901 15.9909 15.9909 16.4344 16.4344 16.5676 16.5676 k = 0.0066-0.0034-0.0102 ( 1519 PWs) bands (ev): -5.3282 -5.3282 0.2696 0.2696 0.2752 0.2752 2.0408 2.0408 2.0599 2.0599 2.0974 2.0974 5.9365 5.9365 6.0905 6.0905 6.2516 6.2516 6.4921 6.4921 15.9646 15.9646 16.4464 16.4464 16.5626 16.5626 k = 0.0131-0.0067-0.0204 ( 1517 PWs) bands (ev): -5.3258 -5.3258 0.2692 0.2692 0.2750 0.2750 2.0394 2.0394 2.0600 2.0600 2.0967 2.0967 5.8179 5.8179 6.0926 6.0926 6.3679 6.3679 6.5007 6.5007 15.8957 15.8957 16.4642 16.4642 16.5557 16.5557 k = 0.0197-0.0101-0.0306 ( 1519 PWs) bands (ev): -5.3219 -5.3219 0.2686 0.2686 0.2748 0.2748 2.0370 2.0370 2.0601 2.0601 2.0955 2.0955 5.6939 5.6939 6.0946 6.0946 6.4608 6.4608 6.5438 6.5438 15.8005 15.8005 16.4474 16.4474 16.5713 16.5713 k = 0.0263-0.0134-0.0408 ( 1523 PWs) bands (ev): -5.3164 -5.3164 0.2677 0.2677 0.2746 0.2746 2.0336 2.0336 2.0604 2.0604 2.0939 2.0939 5.5696 5.5696 6.0969 6.0969 6.4874 6.4874 6.6586 6.6586 15.6898 15.6898 16.3937 16.3937 16.6020 16.6020 k = 0.0328-0.0168-0.0509 ( 1519 PWs) bands (ev): -5.3094 -5.3094 0.2664 0.2664 0.2743 0.2743 2.0291 2.0291 2.0607 2.0607 2.0921 2.0921 5.4465 5.4465 6.0992 6.0992 6.5001 6.5001 6.7916 6.7916 15.5698 15.5698 16.3182 16.3182 16.6290 16.6290 k = 0.0394-0.0201-0.0611 ( 1519 PWs) bands (ev): -5.3008 -5.3008 0.2649 0.2649 0.2739 0.2739 2.0235 2.0235 2.0610 2.0610 2.0902 2.0902 5.3254 5.3254 6.1011 6.1011 6.5128 6.5128 6.9284 6.9284 15.4435 15.4435 16.2270 16.2270 16.6447 16.6447 k = 0.0460-0.0235-0.0713 ( 1515 PWs) bands (ev): -5.2908 -5.2908 0.2630 0.2630 0.2736 0.2736 2.0167 2.0167 2.0612 2.0612 2.0882 2.0882 5.2064 5.2064 6.1021 6.1021 6.5274 6.5274 7.0668 7.0668 15.3130 15.3130 16.1241 16.1241 16.6435 16.6435 k = 0.0525-0.0268-0.0815 ( 1517 PWs) bands (ev): -5.2792 -5.2792 0.2608 0.2608 0.2733 0.2733 2.0088 2.0088 2.0613 2.0613 2.0864 2.0864 5.0900 5.0900 6.1020 6.1020 6.5447 6.5447 7.2063 7.2063 15.1795 15.1795 16.0124 16.0124 16.6177 16.6177 k = 0.0591-0.0302-0.0917 ( 1519 PWs) bands (ev): -5.2663 -5.2663 0.2583 0.2583 0.2730 0.2730 1.9997 1.9997 2.0611 2.0611 2.0849 2.0849 4.9764 4.9764 6.1003 6.1003 6.5649 6.5649 7.3463 7.3463 15.0438 15.0438 15.8946 15.8946 16.5597 16.5597 k = 0.0657-0.0335-0.1019 ( 1519 PWs) bands (ev): -5.2519 -5.2519 0.2555 0.2555 0.2726 0.2726 1.9895 1.9895 2.0605 2.0605 2.0838 2.0838 4.8657 4.8657 6.0968 6.0968 6.5882 6.5882 7.4867 7.4867 14.9064 14.9064 15.7729 15.7729 16.4690 16.4690 k = 0.0722-0.0369-0.1121 ( 1519 PWs) bands (ev): -5.2362 -5.2362 0.2524 0.2524 0.2722 0.2722 1.9782 1.9782 2.0593 2.0593 2.0834 2.0834 4.7582 4.7582 6.0912 6.0912 6.6146 6.6146 7.6271 7.6271 14.7677 14.7677 15.6493 15.6493 16.3532 16.3532 k = 0.0788-0.0402-0.1223 ( 1507 PWs) bands (ev): -5.2192 -5.2192 0.2489 0.2489 0.2719 0.2719 1.9659 1.9659 2.0575 2.0575 2.0836 2.0836 4.6539 4.6539 6.0834 6.0834 6.6440 6.6440 7.7675 7.7675 14.6280 14.6280 15.5251 15.5251 16.2221 16.2221 k = 0.0854-0.0436-0.1325 ( 1509 PWs) bands (ev): -5.2009 -5.2009 0.2452 0.2452 0.2715 0.2715 1.9526 1.9526 2.0551 2.0551 2.0844 2.0844 4.5532 4.5532 6.0732 6.0732 6.6761 6.6761 7.9077 7.9077 14.4872 14.4872 15.4017 15.4017 16.0828 16.0828 k = 0.0920-0.0469-0.1426 ( 1513 PWs) bands (ev): -5.1815 -5.1815 0.2412 0.2412 0.2711 0.2711 1.9384 1.9384 2.0523 2.0523 2.0858 2.0858 4.4561 4.4561 6.0607 6.0607 6.7107 6.7107 8.0474 8.0474 14.3456 14.3456 15.2799 15.2799 15.9402 15.9402 k = 0.0985-0.0503-0.1528 ( 1516 PWs) bands (ev): -5.1609 -5.1609 0.2370 0.2370 0.2707 0.2707 1.9233 1.9233 2.0491 2.0491 2.0875 2.0875 4.3628 4.3628 6.0459 6.0459 6.7474 6.7474 8.1865 8.1865 14.2032 14.2032 15.1605 15.1605 15.7975 15.7975 k = 0.1051-0.0536-0.1630 ( 1516 PWs) bands (ev): -5.1392 -5.1392 0.2325 0.2325 0.2703 0.2703 1.9074 1.9074 2.0456 2.0456 2.0897 2.0897 4.2734 4.2734 6.0288 6.0288 6.7859 6.7859 8.3249 8.3249 14.0603 14.0603 15.0441 15.0441 15.6567 15.6567 k = 0.1117-0.0570-0.1732 ( 1520 PWs) bands (ev): -5.1166 -5.1166 0.2277 0.2277 0.2700 0.2700 1.8907 1.8907 2.0419 2.0419 2.0921 2.0921 4.1880 4.1880 6.0095 6.0095 6.8258 6.8258 8.4623 8.4623 13.9169 13.9169 14.9309 14.9309 15.5197 15.5197 k = 0.1182-0.0603-0.1834 ( 1520 PWs) bands (ev): -5.0931 -5.0931 0.2228 0.2228 0.2696 0.2696 1.8733 1.8733 2.0380 2.0380 2.0948 2.0948 4.1068 4.1068 5.9879 5.9879 6.8666 6.8666 8.5986 8.5986 13.7734 13.7734 14.8211 14.8211 15.3876 15.3876 k = 0.1248-0.0637-0.1936 ( 1526 PWs) bands (ev): -5.0687 -5.0687 0.2177 0.2177 0.2694 0.2694 1.8553 1.8553 2.0341 2.0341 2.0977 2.0977 4.0298 4.0298 5.9642 5.9642 6.9080 6.9080 8.7336 8.7336 13.6298 13.6298 14.7147 14.7147 15.2616 15.2616 k = 0.1314-0.0670-0.2038 ( 1524 PWs) bands (ev): -5.0436 -5.0436 0.2124 0.2124 0.2691 0.2691 1.8367 1.8367 2.0302 2.0302 2.1007 2.1007 3.9571 3.9571 5.9383 5.9383 6.9495 6.9495 8.8672 8.8672 13.4866 13.4866 14.6116 14.6116 15.1426 15.1426 k = 0.1379-0.0704-0.2140 ( 1526 PWs) bands (ev): -5.0178 -5.0178 0.2070 0.2070 0.2690 0.2690 1.8176 1.8176 2.0263 2.0263 2.1040 2.1040 3.8887 3.8887 5.9103 5.9103 6.9906 6.9906 8.9990 8.9990 13.3441 13.3441 14.5118 14.5118 15.0315 15.0315 k = 0.1445-0.0738-0.2242 ( 1526 PWs) bands (ev): -4.9916 -4.9916 0.2015 0.2015 0.2690 0.2690 1.7981 1.7981 2.0225 2.0225 2.1073 2.1073 3.8245 3.8245 5.8802 5.8802 7.0310 7.0310 9.1290 9.1290 13.2025 13.2025 14.4152 14.4152 14.9289 14.9289 k = 0.1511-0.0771-0.2344 ( 1518 PWs) bands (ev): -4.9648 -4.9648 0.1959 0.1959 0.2691 0.2691 1.7784 1.7784 2.0189 2.0189 2.1108 2.1108 3.7647 3.7647 5.8481 5.8481 7.0701 7.0701 9.2567 9.2567 13.0624 13.0624 14.3220 14.3220 14.8353 14.8353 k = 0.1576-0.0805-0.2445 ( 1518 PWs) bands (ev): -4.9378 -4.9378 0.1903 0.1903 0.2694 0.2694 1.7585 1.7585 2.0155 2.0155 2.1144 2.1144 3.7091 3.7091 5.8141 5.8141 7.1075 7.1075 9.3820 9.3820 12.9240 12.9240 14.2322 14.2322 14.7509 14.7509 k = 0.1642-0.0838-0.2547 ( 1520 PWs) bands (ev): -4.9105 -4.9105 0.1848 0.1848 0.2699 0.2699 1.7386 1.7386 2.0123 2.0123 2.1181 2.1181 3.6576 3.6576 5.7781 5.7781 7.1427 7.1427 9.5044 9.5044 12.7880 12.7880 14.1463 14.1463 14.6756 14.6756 k = 0.1708-0.0872-0.2649 ( 1520 PWs) bands (ev): -4.8832 -4.8832 0.1793 0.1793 0.2706 0.2706 1.7188 1.7188 2.0095 2.0095 2.1218 2.1218 3.6102 3.6102 5.7403 5.7403 7.1753 7.1753 9.6234 9.6234 12.6550 12.6550 14.0649 14.0649 14.6093 14.6093 k = 0.1773-0.0905-0.2751 ( 1522 PWs) bands (ev): -4.8558 -4.8558 0.1740 0.1740 0.2716 0.2716 1.6994 1.6994 2.0070 2.0070 2.1256 2.1256 3.5667 3.5667 5.7006 5.7006 7.2048 7.2048 9.7385 9.7385 12.5255 12.5255 13.9885 13.9885 14.5518 14.5518 k = 0.1839-0.0939-0.2853 ( 1520 PWs) bands (ev): -4.8286 -4.8286 0.1689 0.1689 0.2728 0.2728 1.6805 1.6805 2.0050 2.0050 2.1294 2.1294 3.5270 3.5270 5.6592 5.6592 7.2308 7.2308 9.8489 9.8489 12.4005 12.4005 13.9180 13.9180 14.5026 14.5026 k = 0.1905-0.0972-0.2955 ( 1516 PWs) bands (ev): -4.8017 -4.8017 0.1641 0.1641 0.2745 0.2745 1.6623 1.6623 2.0034 2.0034 2.1332 2.1332 3.4909 3.4909 5.6160 5.6160 7.2529 7.2529 9.9534 9.9534 12.2811 12.2811 13.8538 13.8538 14.4613 14.4613 k = 0.1970-0.1006-0.3057 ( 1518 PWs) bands (ev): -4.7752 -4.7752 0.1596 0.1596 0.2765 0.2765 1.6450 1.6450 2.0023 2.0023 2.1371 2.1371 3.4583 3.4583 5.5712 5.5712 7.2708 7.2708 10.0508 10.0508 12.1687 12.1687 13.7966 13.7966 14.4276 14.4276 k = 0.2036-0.1039-0.3159 ( 1522 PWs) bands (ev): -4.7492 -4.7492 0.1554 0.1554 0.2789 0.2789 1.6288 1.6288 2.0017 2.0017 2.1409 2.1409 3.4290 3.4290 5.5249 5.5249 7.2839 7.2839 10.1392 10.1392 12.0651 12.0652 13.7468 13.7468 14.4012 14.4012 k = 0.2102-0.1073-0.3261 ( 1520 PWs) bands (ev): -4.7238 -4.7238 0.1518 0.1518 0.2818 0.2818 1.6138 1.6138 2.0017 2.0017 2.1447 2.1447 3.4028 3.4028 5.4771 5.4771 7.2922 7.2922 10.2161 10.2161 11.9730 11.9730 13.7051 13.7051 14.3816 14.3816 k = 0.2167-0.1106-0.3362 ( 1520 PWs) bands (ev): -4.6992 -4.6992 0.1487 0.1487 0.2853 0.2853 1.6002 1.6002 2.0023 2.0023 2.1486 2.1486 3.3795 3.3795 5.4279 5.4279 7.2953 7.2953 10.2786 10.2786 11.8952 11.8952 13.6715 13.6715 14.3686 14.3686 k = 0.2233-0.1140-0.3464 ( 1520 PWs) bands (ev): -4.6755 -4.6755 0.1461 0.1461 0.2893 0.2893 1.5883 1.5883 2.0035 2.0035 2.1524 2.1524 3.3590 3.3590 5.3773 5.3773 7.2930 7.2930 10.3231 10.3231 11.8353 11.8353 13.6465 13.6465 14.3620 14.3620 k = 0.2299-0.1173-0.3566 ( 1520 PWs) bands (ev): -4.6527 -4.6527 0.1442 0.1442 0.2940 0.2940 1.5780 1.5780 2.0053 2.0053 2.1562 2.1562 3.3411 3.3411 5.3255 5.3255 7.2852 7.2852 10.3463 10.3463 11.7965 11.7965 13.6301 13.6301 14.3616 14.3616 k = 0.2364-0.1207-0.3668 ( 1522 PWs) bands (ev): -4.6311 -4.6311 0.1430 0.1430 0.2993 0.2993 1.5697 1.5697 2.0078 2.0078 2.1600 2.1600 3.3257 3.3257 5.2726 5.2726 7.2719 7.2719 10.3461 10.3461 11.7809 11.7809 13.6223 13.6223 14.3671 14.3671 k = 0.2430-0.1240-0.3770 ( 1522 PWs) bands (ev): -4.6106 -4.6106 0.1425 0.1425 0.3054 0.3054 1.5633 1.5633 2.0110 2.0110 2.1638 2.1638 3.3127 3.3127 5.2187 5.2187 7.2531 7.2531 10.3223 10.3223 11.7889 11.7889 13.6230 13.6230 14.3783 14.3783 k = 0.2496-0.1274-0.3872 ( 1524 PWs) bands (ev): -4.5915 -4.5915 0.1427 0.1427 0.3122 0.3122 1.5589 1.5589 2.0149 2.0149 2.1678 2.1678 3.3018 3.3018 5.1638 5.1638 7.2288 7.2288 10.2766 10.2766 11.8184 11.8184 13.6321 13.6321 14.3953 14.3953 k = 0.2561-0.1307-0.3974 ( 1524 PWs) bands (ev): -4.5736 -4.5736 0.1436 0.1436 0.3198 0.3198 1.5567 1.5567 2.0195 2.0195 2.1718 2.1718 3.2932 3.2932 5.1081 5.1081 7.1992 7.1992 10.2124 10.2124 11.8660 11.8660 13.6492 13.6492 14.4177 14.4177 k = 0.2627-0.1341-0.4076 ( 1528 PWs) bands (ev): -4.5572 -4.5572 0.1453 0.1453 0.3282 0.3282 1.5568 1.5568 2.0249 2.0249 2.1759 2.1759 3.2865 3.2865 5.0517 5.0517 7.1645 7.1645 10.1335 10.1335 11.9280 11.9280 13.6740 13.6740 14.4457 14.4457 k = 0.2693-0.1375-0.4178 ( 1522 PWs) bands (ev): -4.5422 -4.5422 0.1476 0.1476 0.3375 0.3375 1.5590 1.5590 2.0309 2.0309 2.1803 2.1803 3.2819 3.2819 4.9946 4.9946 7.1250 7.1250 10.0431 10.0431 12.0008 12.0008 13.7061 13.7061 14.4789 14.4789 k = 0.2759-0.1408-0.4279 ( 1518 PWs) bands (ev): -4.5288 -4.5288 0.1506 0.1506 0.3477 0.3477 1.5636 1.5636 2.0378 2.0378 2.1850 2.1850 3.2792 3.2792 4.9371 4.9371 7.0809 7.0809 9.9439 9.9439 12.0818 12.0818 13.7449 13.7449 14.5175 14.5175 k = 0.2824-0.1442-0.4381 ( 1514 PWs) bands (ev): -4.5168 -4.5168 0.1542 0.1542 0.3587 0.3587 1.5703 1.5703 2.0453 2.0453 2.1901 2.1901 3.2784 3.2784 4.8791 4.8791 7.0326 7.0326 9.8382 9.8382 12.1686 12.1686 13.7897 13.7897 14.5614 14.5614 k = 0.2890-0.1475-0.4483 ( 1516 PWs) bands (ev): -4.5064 -4.5064 0.1584 0.1584 0.3705 0.3705 1.5793 1.5793 2.0536 2.0536 2.1956 2.1956 3.2796 3.2796 4.8208 4.8208 6.9804 6.9804 9.7272 9.7272 12.2595 12.2595 13.8401 13.8401 14.6105 14.6105 k = 0.2956-0.1509-0.4585 ( 1518 PWs) bands (ev): -4.4975 -4.4975 0.1631 0.1631 0.3831 0.3831 1.5905 1.5905 2.0626 2.0626 2.2018 2.2018 3.2827 3.2827 4.7623 4.7623 6.9247 6.9247 9.6122 9.6122 12.3534 12.3534 13.8952 13.8952 14.6648 14.6648 k = 0.3021-0.1542-0.4687 ( 1518 PWs) bands (ev): -4.4901 -4.4901 0.1682 0.1682 0.3965 0.3965 1.6036 1.6036 2.0723 2.0723 2.2088 2.2088 3.2878 3.2878 4.7037 4.7037 6.8658 6.8658 9.4939 9.4939 12.4492 12.4492 13.9544 13.9544 14.7243 14.7243 k = 0.3087-0.1576-0.4789 ( 1516 PWs) bands (ev): -4.4841 -4.4841 0.1736 0.1736 0.4105 0.4105 1.6187 1.6187 2.0825 2.0825 2.2168 2.2168 3.2950 3.2950 4.6451 4.6451 6.8043 6.8043 9.3729 9.3729 12.5461 12.5461 14.0170 14.0170 14.7891 14.7891 k = 0.3153-0.1609-0.4891 ( 1516 PWs) bands (ev): -4.4796 -4.4796 0.1793 0.1793 0.4251 0.4251 1.6355 1.6355 2.0933 2.0933 2.2260 2.2260 3.3043 3.3043 4.5867 4.5867 6.7404 6.7404 9.2495 9.2495 12.6435 12.6435 14.0822 14.0822 14.8589 14.8589 k = 0.3218-0.1643-0.4993 ( 1514 PWs) bands (ev): -4.4764 -4.4764 0.1852 0.1852 0.4402 0.4402 1.6539 1.6539 2.1045 2.1045 2.2366 2.2366 3.3159 3.3159 4.5285 4.5285 6.6746 6.6746 9.1241 9.1241 12.7409 12.7409 14.1494 14.1494 14.9338 14.9338 k = 0.3284-0.1676-0.5095 ( 1510 PWs) bands (ev): -4.4745 -4.4745 0.1913 0.1913 0.4557 0.4557 1.6736 1.6736 2.1160 2.1160 2.2489 2.2489 3.3300 3.3300 4.4706 4.4706 6.6072 6.6072 8.9968 8.9968 12.8377 12.8377 14.2179 14.2179 15.0135 15.0135 k = 0.3350-0.1710-0.5196 ( 1510 PWs) bands (ev): -4.4738 -4.4738 0.1975 0.1975 0.4714 0.4714 1.6942 1.6942 2.1277 2.1277 2.2630 2.2630 3.3467 3.3467 4.4132 4.4132 6.5387 6.5387 8.8679 8.8679 12.9335 12.9335 14.2871 14.2871 15.0979 15.0979 k = 0.3415-0.1743-0.5298 ( 1514 PWs) bands (ev): -4.4742 -4.4742 0.2037 0.2037 0.4873 0.4873 1.7156 1.7156 2.1394 2.1394 2.2792 2.2792 3.3663 3.3663 4.3563 4.3563 6.4693 6.4693 8.7374 8.7374 13.0277 13.0277 14.3564 14.3564 15.1865 15.1865 k = 0.3481-0.1777-0.5400 ( 1516 PWs) bands (ev): -4.4756 -4.4756 0.2099 0.2099 0.5032 0.5032 1.7374 1.7374 2.1513 2.1513 2.2974 2.2974 3.3890 3.3890 4.3002 4.3002 6.3994 6.3994 8.6055 8.6055 13.1199 13.1199 14.4253 14.4253 15.2791 15.2791 k = 0.3547-0.1810-0.5502 ( 1522 PWs) bands (ev): -4.4780 -4.4780 0.2160 0.2160 0.5190 0.5190 1.7593 1.7593 2.1631 2.1631 2.3177 2.3177 3.4151 3.4151 4.2448 4.2448 6.3295 6.3295 8.4722 8.4722 13.2097 13.2097 14.4934 14.4934 15.3751 15.3751 k = 0.3612-0.1844-0.5604 ( 1522 PWs) bands (ev): -4.4811 -4.4811 0.2220 0.2220 0.5346 0.5346 1.7810 1.7810 2.1750 2.1750 2.3399 2.3399 3.4449 3.4449 4.1904 4.1904 6.2597 6.2597 8.3377 8.3377 13.2966 13.2966 14.5603 14.5603 15.4737 15.4737 k = 0.3678-0.1877-0.5706 ( 1522 PWs) bands (ev): -4.4850 -4.4850 0.2279 0.2279 0.5500 0.5500 1.8023 1.8023 2.1870 2.1870 2.3637 2.3637 3.4787 3.4787 4.1371 4.1371 6.1905 6.1905 8.2019 8.2019 13.3801 13.3801 14.6256 14.6256 15.5743 15.5743 k = 0.3744-0.1911-0.5808 ( 1524 PWs) bands (ev): -4.4895 -4.4895 0.2337 0.2337 0.5650 0.5650 1.8229 1.8229 2.1992 2.1992 2.3888 2.3888 3.5167 3.5167 4.0851 4.0851 6.1221 6.1221 8.0651 8.0651 13.4596 13.4596 14.6892 14.6892 15.6760 15.6760 k = 0.3809-0.1944-0.5910 ( 1522 PWs) bands (ev): -4.4945 -4.4945 0.2392 0.2392 0.5795 0.5795 1.8427 1.8427 2.2115 2.2115 2.4149 2.4149 3.5591 3.5591 4.0347 4.0347 6.0549 6.0549 7.9274 7.9274 13.5349 13.5349 14.7508 14.7508 15.7777 15.7777 k = 0.6191 0.1117-0.3694 ( 1522 PWs) bands (ev): -4.4945 -4.4945 0.2392 0.2392 0.5795 0.5795 1.8427 1.8427 2.2115 2.2115 2.4149 2.4149 3.5591 3.5591 4.0347 4.0347 6.0549 6.0549 7.9274 7.9274 13.5349 13.5349 14.7508 14.7508 15.7777 15.7777 k = 0.6128 0.1219-0.3694 ( 1526 PWs) bands (ev): -4.4996 -4.4996 0.2443 0.2443 0.5929 0.5929 1.8608 1.8608 2.2235 2.2235 2.4401 2.4401 3.6036 3.6036 3.9884 3.9884 5.9921 5.9921 7.7951 7.7951 13.6021 13.6021 14.8074 14.8074 15.8736 15.8736 k = 0.6065 0.1322-0.3694 ( 1528 PWs) bands (ev): -4.5050 -4.5050 0.2492 0.2492 0.6058 0.6058 1.8779 1.8779 2.2357 2.2357 2.4654 2.4654 3.6517 3.6517 3.9448 3.9448 5.9309 5.9309 7.6622 7.6622 13.6647 13.6647 14.8619 14.8619 15.9672 15.9672 k = 0.6003 0.1424-0.3694 ( 1532 PWs) bands (ev): -4.5106 -4.5106 0.2538 0.2538 0.6181 0.6181 1.8941 1.8941 2.2481 2.2481 2.4903 2.4903 3.7014 3.7014 3.9059 3.9059 5.8715 5.8715 7.5288 7.5288 13.7224 13.7224 14.9142 14.9142 16.0575 16.0575 k = 0.5940 0.1526-0.3694 ( 1530 PWs) bands (ev): -4.5162 -4.5162 0.2582 0.2582 0.6298 0.6298 1.9094 1.9094 2.2606 2.2606 2.5146 2.5146 3.7454 3.7454 3.8793 3.8793 5.8143 5.8143 7.3950 7.3950 13.7748 13.7748 14.9642 14.9642 16.1431 16.1431 k = 0.5877 0.1629-0.3694 ( 1536 PWs) bands (ev): -4.5219 -4.5219 0.2623 0.2623 0.6409 0.6409 1.9236 1.9236 2.2733 2.2733 2.5379 2.5379 3.7602 3.7602 3.8886 3.8886 5.7593 5.7593 7.2610 7.2610 13.8219 13.8219 15.0118 15.0118 16.2230 16.2230 k = 0.5815 0.1731-0.3694 ( 1534 PWs) bands (ev): -4.5276 -4.5276 0.2661 0.2661 0.6513 0.6513 1.9369 1.9369 2.2859 2.2859 2.5601 2.5601 3.7402 3.7402 3.9394 3.9394 5.7070 5.7070 7.1270 7.1270 13.8638 13.8638 15.0571 15.0571 16.2967 16.2967 k = 0.5752 0.1833-0.3694 ( 1540 PWs) bands (ev): -4.5331 -4.5331 0.2697 0.2697 0.6610 0.6610 1.9493 1.9493 2.2984 2.2984 2.5809 2.5809 3.7091 3.7091 4.0081 4.0081 5.6574 5.6574 6.9931 6.9931 13.9004 13.9004 15.1000 15.1000 16.3638 16.3638 k = 0.5689 0.1936-0.3694 ( 1540 PWs) bands (ev): -4.5385 -4.5385 0.2730 0.2730 0.6700 0.6700 1.9608 1.9608 2.3107 2.3107 2.6002 2.6002 3.6761 3.6761 4.0852 4.0852 5.6109 5.6109 6.8598 6.8598 13.9321 13.9321 15.1404 15.1404 16.4246 16.4246 k = 0.5627 0.2038-0.3694 ( 1536 PWs) bands (ev): -4.5435 -4.5435 0.2759 0.2759 0.6782 0.6782 1.9713 1.9713 2.3227 2.3227 2.6180 2.6180 3.6439 3.6439 4.1680 4.1680 5.5677 5.5677 6.7272 6.7272 13.9591 13.9591 15.1782 15.1782 16.4795 16.4795 k = 0.5564 0.2140-0.3694 ( 1536 PWs) bands (ev): -4.5483 -4.5483 0.2786 0.2786 0.6858 0.6858 1.9809 1.9809 2.3341 2.3341 2.6342 2.6342 3.6133 3.6133 4.2551 4.2551 5.5281 5.5281 6.5957 6.5957 13.9818 13.9818 15.2133 15.2133 16.5290 16.5290 k = 0.5501 0.2243-0.3694 ( 1532 PWs) bands (ev): -4.5527 -4.5527 0.2810 0.2810 0.6925 0.6925 1.9896 1.9896 2.3449 2.3449 2.6488 2.6488 3.5849 3.5849 4.3456 4.3456 5.4923 5.4923 6.4659 6.4659 14.0006 14.0006 15.2455 15.2455 16.5737 16.5737 k = 0.5439 0.2345-0.3694 ( 1528 PWs) bands (ev): -4.5567 -4.5567 0.2832 0.2832 0.6985 0.6985 1.9973 1.9973 2.3549 2.3549 2.6618 2.6618 3.5591 3.5591 4.4386 4.4386 5.4606 5.4606 6.3383 6.3383 14.0159 14.0159 15.2746 15.2746 16.6137 16.6137 k = 0.5376 0.2448-0.3694 ( 1526 PWs) bands (ev): -4.5602 -4.5602 0.2850 0.2850 0.7038 0.7038 2.0041 2.0041 2.3639 2.3639 2.6731 2.6731 3.5360 3.5360 4.5328 4.5328 5.4333 5.4333 6.2138 6.2138 14.0282 14.0282 15.3005 15.3005 16.6490 16.6490 k = 0.5313 0.2550-0.3694 ( 1522 PWs) bands (ev): -4.5633 -4.5633 0.2865 0.2865 0.7082 0.7082 2.0099 2.0099 2.3719 2.3719 2.6828 2.6828 3.5161 3.5161 4.6265 4.6265 5.4108 5.4108 6.0937 6.0937 14.0378 14.0378 15.3228 15.3228 16.6795 16.6795 k = 0.5251 0.2652-0.3694 ( 1516 PWs) bands (ev): -4.5658 -4.5658 0.2878 0.2878 0.7118 0.7118 2.0147 2.0147 2.3785 2.3785 2.6907 2.6907 3.4994 3.4994 4.7173 4.7173 5.3936 5.3936 5.9801 5.9801 14.0451 14.0451 15.3414 15.3414 16.7051 16.7051 k = 0.5188 0.2755-0.3694 ( 1520 PWs) bands (ev): -4.5678 -4.5678 0.2888 0.2888 0.7147 0.7147 2.0184 2.0184 2.3839 2.3839 2.6970 2.6970 3.4862 3.4862 4.8012 4.8012 5.3824 5.3824 5.8764 5.8764 14.0505 14.0505 15.3560 15.3560 16.7253 16.7253 k = 0.5125 0.2857-0.3694 ( 1520 PWs) bands (ev): -4.5693 -4.5693 0.2895 0.2895 0.7167 0.7167 2.0211 2.0211 2.3878 2.3878 2.7015 2.7015 3.4766 3.4766 4.8720 4.8720 5.3773 5.3773 5.7884 5.7884 14.0542 14.0542 15.3666 15.3666 16.7400 16.7400 k = 0.5063 0.2959-0.3694 ( 1518 PWs) bands (ev): -4.5702 -4.5702 0.2899 0.2899 0.7179 0.7179 2.0228 2.0228 2.3901 2.3901 2.7042 2.7042 3.4708 3.4708 4.9208 4.9208 5.3773 5.3773 5.7262 5.7262 14.0563 14.0563 15.3731 15.3731 16.7490 16.7490 k = 0.5000 0.3062-0.3694 ( 1516 PWs) bands (ev): -4.5705 -4.5705 0.2900 0.2900 0.7183 0.7183 2.0233 2.0233 2.3909 2.3909 2.7051 2.7051 3.4689 3.4689 4.9385 4.9385 5.3784 5.3784 5.7030 5.7030 14.0570 14.0570 15.3752 15.3752 16.7519 16.7519 k = 0.5000 0.3062-0.3694 ( 1516 PWs) bands (ev): -4.5705 -4.5705 0.2900 0.2900 0.7183 0.7183 2.0233 2.0233 2.3909 2.3909 2.7051 2.7051 3.4689 3.4689 4.9385 4.9385 5.3784 5.3784 5.7030 5.7030 14.0570 14.0570 15.3752 15.3752 16.7519 16.7519 k = 0.5057 0.3096-0.3589 ( 1520 PWs) bands (ev): -4.5701 -4.5701 0.2899 0.2899 0.7179 0.7179 2.0227 2.0227 2.3900 2.3900 2.7042 2.7042 3.4709 3.4709 4.9402 4.9402 5.3420 5.3420 5.7419 5.7419 14.0567 14.0567 15.3733 15.3733 16.7467 16.7467 k = 0.5113 0.3131-0.3483 ( 1520 PWs) bands (ev): -4.5690 -4.5690 0.2894 0.2894 0.7167 0.7167 2.0207 2.0207 2.3873 2.3873 2.7018 2.7018 3.4770 3.4770 4.9443 4.9443 5.2624 5.2624 5.8294 5.8294 14.0557 14.0557 15.3678 15.3678 16.7309 16.7309 k = 0.5170 0.3166-0.3378 ( 1520 PWs) bands (ev): -4.5671 -4.5671 0.2886 0.2886 0.7148 0.7148 2.0175 2.0175 2.3828 2.3828 2.6977 2.6977 3.4871 3.4871 4.9476 4.9476 5.1735 5.1735 5.9353 5.9353 14.0538 14.0538 15.3588 15.3588 16.7050 16.7050 k = 0.5227 0.3200-0.3272 ( 1520 PWs) bands (ev): -4.5645 -4.5645 0.2875 0.2875 0.7120 0.7120 2.0130 2.0130 2.3767 2.3767 2.6920 2.6920 3.5011 3.5011 4.9368 4.9368 5.0989 5.0989 6.0487 6.0487 14.0506 14.0506 15.3466 15.3466 16.6692 16.6692 k = 0.5283 0.3235-0.3167 ( 1518 PWs) bands (ev): -4.5613 -4.5613 0.2861 0.2861 0.7085 0.7085 2.0074 2.0074 2.3690 2.3690 2.6847 2.6847 3.5187 3.5187 4.8857 4.8857 5.0690 5.0690 6.1659 6.1659 14.0456 14.0456 15.3315 15.3315 16.6239 16.6239 k = 0.5340 0.3270-0.3061 ( 1518 PWs) bands (ev): -4.5573 -4.5573 0.2843 0.2843 0.7042 0.7042 2.0005 2.0005 2.3600 2.3600 2.6760 2.6760 3.5398 3.5398 4.8013 4.8013 5.0783 5.0783 6.2851 6.2851 14.0381 14.0381 15.3140 15.3140 16.5699 16.5699 k = 0.5397 0.3305-0.2955 ( 1518 PWs) bands (ev): -4.5527 -4.5527 0.2822 0.2822 0.6992 0.6992 1.9926 1.9926 2.3497 2.3497 2.6658 2.6658 3.5642 3.5642 4.7068 4.7068 5.1044 5.1044 6.4053 6.4053 14.0273 14.0273 15.2944 15.2944 16.5077 16.5077 k = 0.5454 0.3339-0.2850 ( 1520 PWs) bands (ev): -4.5475 -4.5475 0.2797 0.2797 0.6933 0.6933 1.9836 1.9836 2.3385 2.3385 2.6541 2.6541 3.5916 3.5916 4.6108 4.6108 5.1391 5.1391 6.5261 6.5261 14.0124 14.0124 15.2732 15.2732 16.4379 16.4379 k = 0.5510 0.3374-0.2744 ( 1519 PWs) bands (ev): -4.5418 -4.5418 0.2769 0.2769 0.6868 0.6868 1.9736 1.9736 2.3265 2.3265 2.6411 2.6411 3.6219 3.6219 4.5162 4.5162 5.1799 5.1799 6.6472 6.6472 13.9926 13.9926 15.2507 15.2507 16.3614 16.3614 k = 0.5567 0.3409-0.2639 ( 1519 PWs) bands (ev): -4.5355 -4.5355 0.2737 0.2737 0.6795 0.6795 1.9626 1.9626 2.3139 2.3139 2.6266 2.6266 3.6548 3.6548 4.4243 4.4243 5.2256 5.2256 6.7681 6.7681 13.9670 13.9670 15.2271 15.2271 16.2787 16.2787 k = 0.5624 0.3443-0.2533 ( 1519 PWs) bands (ev): -4.5288 -4.5288 0.2702 0.2702 0.6716 0.6716 1.9506 1.9506 2.3009 2.3009 2.6108 2.6108 3.6900 3.6900 4.3358 4.3358 5.2757 5.2757 6.8888 6.8888 13.9350 13.9350 15.2022 15.2022 16.1906 16.1906 k = 0.5680 0.3478-0.2428 ( 1514 PWs) bands (ev): -4.5217 -4.5217 0.2663 0.2663 0.6629 0.6629 1.9377 1.9377 2.2876 2.2876 2.5936 2.5936 3.7272 3.7272 4.2515 4.2515 5.3297 5.3297 7.0091 7.0091 13.8961 13.8961 15.1759 15.1759 16.0981 16.0981 k = 0.5737 0.3513-0.2322 ( 1521 PWs) bands (ev): -4.5143 -4.5143 0.2620 0.2620 0.6535 0.6535 1.9238 1.9238 2.2743 2.2743 2.5752 2.5752 3.7661 3.7661 4.1718 4.1718 5.3872 5.3872 7.1288 7.1288 13.8499 13.8499 15.1473 15.1473 16.0017 16.0017 k = 0.5794 0.3548-0.2217 ( 1518 PWs) bands (ev): -4.5066 -4.5066 0.2573 0.2573 0.6435 0.6435 1.9091 1.9091 2.2610 2.2610 2.5556 2.5556 3.8059 3.8059 4.0977 4.0977 5.4480 5.4480 7.2478 7.2478 13.7963 13.7963 15.1158 15.1158 15.9027 15.9027 k = 0.5850 0.3582-0.2111 ( 1524 PWs) bands (ev): -4.4987 -4.4987 0.2523 0.2523 0.6329 0.6329 1.8935 1.8935 2.2479 2.2479 2.5350 2.5350 3.8445 3.8445 4.0314 4.0314 5.5116 5.5116 7.3661 7.3661 13.7356 13.7356 15.0802 15.0802 15.8018 15.8018 k = 0.5907 0.3617-0.2006 ( 1522 PWs) bands (ev): -4.4907 -4.4907 0.2470 0.2470 0.6217 0.6217 1.8769 1.8769 2.2351 2.2351 2.5135 2.5135 3.8728 3.8728 3.9818 3.9818 5.5779 5.5779 7.4836 7.4836 13.6681 13.6681 15.0395 15.0395 15.7004 15.7004 k = 0.5964 0.3652-0.1900 ( 1519 PWs) bands (ev): -4.4828 -4.4828 0.2413 0.2413 0.6099 0.6099 1.8595 1.8595 2.2226 2.2226 2.4913 2.4913 3.8609 3.8609 3.9790 3.9790 5.6465 5.6465 7.6003 7.6003 13.5943 13.5943 14.9927 14.9927 15.5995 15.5995 k = 0.6021 0.3686-0.1795 ( 1517 PWs) bands (ev): -4.4749 -4.4749 0.2353 0.2353 0.5975 0.5975 1.8412 1.8412 2.2105 2.2105 2.4686 2.4686 3.8171 3.8171 4.0143 4.0143 5.7171 5.7171 7.7161 7.7161 13.5146 13.5146 14.9387 14.9387 15.5006 15.5006 k = 0.6077 0.3721-0.1689 ( 1515 PWs) bands (ev): -4.4672 -4.4672 0.2291 0.2291 0.5847 0.5847 1.8221 1.8221 2.1987 2.1987 2.4459 2.4459 3.7692 3.7692 4.0599 4.0599 5.7896 5.7896 7.8312 7.8312 13.4297 13.4297 14.8768 14.8768 15.4048 15.4048 k = 0.6134 0.3756-0.1584 ( 1517 PWs) bands (ev): -4.4598 -4.4598 0.2225 0.2225 0.5714 0.5714 1.8023 1.8023 2.1873 2.1873 2.4233 2.4233 3.7237 3.7237 4.1091 4.1091 5.8635 5.8635 7.9454 7.9454 13.3403 13.3403 14.8068 14.8068 15.3133 15.3133 k = 0.6191 0.3791-0.1478 ( 1516 PWs) bands (ev): -4.4528 -4.4528 0.2158 0.2158 0.5577 0.5577 1.7819 1.7819 2.1761 2.1761 2.4012 2.4012 3.6817 3.6817 4.1604 4.1604 5.9387 5.9387 8.0589 8.0589 13.2470 13.2470 14.7289 14.7289 15.2266 15.2266 k = 0.6191 0.3791-0.1478 ( 1516 PWs) bands (ev): -4.4528 -4.4528 0.2158 0.2158 0.5577 0.5577 1.7819 1.7819 2.1761 2.1761 2.4012 2.4012 3.6817 3.6817 4.1604 4.1604 5.9387 5.9387 8.0589 8.0589 13.2470 13.2470 14.7289 14.7289 15.2266 15.2266 k = 0.6153 0.3768-0.1363 ( 1517 PWs) bands (ev): -4.4471 -4.4471 0.2113 0.2113 0.5459 0.5459 1.7694 1.7694 2.1664 2.1664 2.3820 2.3820 3.6514 3.6514 4.2228 4.2228 5.9853 5.9853 8.1255 8.1255 13.1590 13.1590 14.6665 14.6665 15.1712 15.1712 k = 0.6116 0.3745-0.1247 ( 1525 PWs) bands (ev): -4.4416 -4.4416 0.2068 0.2068 0.5328 0.5328 1.7566 1.7566 2.1558 2.1558 2.3617 2.3617 3.6117 3.6117 4.3036 4.3036 6.0332 6.0332 8.1947 8.1947 13.0652 13.0652 14.5959 14.5959 15.1203 15.1203 k = 0.6079 0.3722-0.1132 ( 1527 PWs) bands (ev): -4.4363 -4.4363 0.2021 0.2021 0.5184 0.5184 1.7433 1.7433 2.1442 2.1442 2.3408 2.3408 3.5684 3.5684 4.3964 4.3964 6.0826 6.0826 8.2665 8.2665 12.9661 12.9661 14.5177 14.5177 15.0737 15.0737 k = 0.6042 0.3699-0.1017 ( 1523 PWs) bands (ev): -4.4310 -4.4310 0.1972 0.1972 0.5029 0.5029 1.7295 1.7295 2.1318 2.1318 2.3197 2.3197 3.5248 3.5248 4.4975 4.4975 6.1331 6.1331 8.3409 8.3409 12.8621 12.8621 14.4328 14.4328 15.0307 15.0307 k = 0.6005 0.3677-0.0901 ( 1523 PWs) bands (ev): -4.4259 -4.4259 0.1923 0.1923 0.4863 0.4863 1.7151 1.7151 2.1187 2.1187 2.2988 2.2988 3.4824 3.4824 4.6047 4.6047 6.1846 6.1846 8.4179 8.4179 12.7538 12.7538 14.3423 14.3423 14.9902 14.9902 k = 0.5967 0.3654-0.0786 ( 1521 PWs) bands (ev): -4.4209 -4.4209 0.1873 0.1873 0.4689 0.4689 1.6998 1.6998 2.1050 2.1050 2.2784 2.2784 3.4423 3.4423 4.7167 4.7167 6.2371 6.2371 8.4975 8.4975 12.6418 12.6418 14.2475 14.2475 14.9509 14.9509 k = 0.5930 0.3631-0.0670 ( 1522 PWs) bands (ev): -4.4160 -4.4160 0.1822 0.1822 0.4507 0.4507 1.6837 1.6837 2.0909 2.0909 2.2586 2.2586 3.4049 3.4049 4.8323 4.8323 6.2903 6.2903 8.5798 8.5798 12.5266 12.5266 14.1495 14.1495 14.9115 14.9115 k = 0.5893 0.3608-0.0555 ( 1522 PWs) bands (ev): -4.4112 -4.4112 0.1770 0.1770 0.4319 0.4319 1.6667 1.6667 2.0766 2.0766 2.2398 2.2398 3.3705 3.3705 4.9509 4.9509 6.3442 6.3442 8.6647 8.6647 12.4088 12.4088 14.0491 14.0491 14.8705 14.8705 k = 0.5856 0.3586-0.0439 ( 1524 PWs) bands (ev): -4.4065 -4.4065 0.1717 0.1717 0.4125 0.4125 1.6486 1.6486 2.0624 2.0624 2.2221 2.2221 3.3389 3.3389 5.0718 5.0718 6.3986 6.3986 8.7523 8.7523 12.2890 12.2890 13.9473 13.9473 14.8268 14.8268 k = 0.5819 0.3563-0.0324 ( 1522 PWs) bands (ev): -4.4019 -4.4019 0.1665 0.1665 0.3929 0.3929 1.6296 1.6296 2.0484 2.0484 2.2055 2.2055 3.3103 3.3103 5.1945 5.1945 6.4532 6.4532 8.8427 8.8427 12.1677 12.1677 13.8449 13.8449 14.7792 14.7792 k = 0.5781 0.3540-0.0209 ( 1518 PWs) bands (ev): -4.3975 -4.3975 0.1612 0.1612 0.3729 0.3729 1.6096 1.6096 2.0348 2.0348 2.1901 2.1901 3.2844 3.2844 5.3185 5.3185 6.5080 6.5080 8.9358 8.9358 12.0454 12.0454 13.7423 13.7423 14.7268 14.7268 k = 0.5744 0.3517-0.0093 ( 1519 PWs) bands (ev): -4.3931 -4.3931 0.1559 0.1559 0.3529 0.3529 1.5887 1.5887 2.0219 2.0219 2.1759 2.1759 3.2612 3.2612 5.4434 5.4434 6.5627 6.5627 9.0317 9.0317 11.9226 11.9226 13.6402 13.6402 14.6686 14.6686 k = 0.5707 0.3494 0.0022 ( 1521 PWs) bands (ev): -4.3888 -4.3888 0.1506 0.1506 0.3329 0.3329 1.5671 1.5671 2.0098 2.0098 2.1628 2.1628 3.2404 3.2404 5.5687 5.5687 6.6171 6.6171 9.1304 9.1304 11.7998 11.7998 13.5390 13.5390 14.6038 14.6038 k = 0.5670 0.3472 0.0138 ( 1521 PWs) bands (ev): -4.3847 -4.3847 0.1453 0.1453 0.3131 0.3131 1.5449 1.5449 1.9985 1.9985 2.1508 2.1508 3.2219 3.2219 5.6940 5.6940 6.6711 6.6711 9.2318 9.2318 11.6776 11.6776 13.4392 13.4392 14.5320 14.5320 k = 0.5633 0.3449 0.0253 ( 1519 PWs) bands (ev): -4.3807 -4.3807 0.1402 0.1402 0.2936 0.2936 1.5225 1.5225 1.9882 1.9882 2.1399 2.1399 3.2054 3.2054 5.8189 5.8189 6.7244 6.7244 9.3358 9.3358 11.5563 11.5563 13.3412 13.3412 14.4529 14.4529 k = 0.5595 0.3426 0.0369 ( 1517 PWs) bands (ev): -4.3768 -4.3768 0.1350 0.1350 0.2745 0.2745 1.4999 1.4999 1.9788 1.9788 2.1300 2.1300 3.1908 3.1908 5.9429 5.9429 6.7768 6.7768 9.4424 9.4424 11.4367 11.4367 13.2453 13.2453 14.3662 14.3662 k = 0.5558 0.3403 0.0484 ( 1521 PWs) bands (ev): -4.3731 -4.3731 0.1300 0.1300 0.2560 0.2560 1.4775 1.4775 1.9702 1.9702 2.1211 2.1211 3.1779 3.1779 6.0654 6.0654 6.8281 6.8281 9.5513 9.5513 11.3192 11.3192 13.1517 13.1517 14.2721 14.2721 k = 0.5521 0.3380 0.0600 ( 1528 PWs) bands (ev): -4.3695 -4.3695 0.1251 0.1251 0.2382 0.2382 1.4554 1.4554 1.9625 1.9625 2.1130 2.1130 3.1666 3.1666 6.1861 6.1861 6.8780 6.8780 9.6622 9.6622 11.2046 11.2046 13.0608 13.0608 14.1712 14.1712 k = 0.5484 0.3358 0.0715 ( 1532 PWs) bands (ev): -4.3661 -4.3661 0.1203 0.1203 0.2211 0.2211 1.4340 1.4340 1.9556 1.9556 2.1058 2.1058 3.1567 3.1567 6.3043 6.3043 6.9263 6.9263 9.7744 9.7744 11.0940 11.0940 12.9728 12.9728 14.0639 14.0639 k = 0.5446 0.3335 0.0830 ( 1532 PWs) bands (ev): -4.3629 -4.3629 0.1156 0.1156 0.2050 0.2050 1.4135 1.4135 1.9495 1.9495 2.0994 2.0994 3.1480 3.1480 6.4194 6.4194 6.9727 6.9727 9.8871 9.8871 10.9885 10.9885 12.8877 12.8877 13.9513 13.9513 k = 0.5409 0.3312 0.0946 ( 1526 PWs) bands (ev): -4.3599 -4.3599 0.1110 0.1110 0.1900 0.1900 1.3939 1.3939 1.9440 1.9440 2.0937 2.0937 3.1404 3.1404 6.5308 6.5308 7.0169 7.0169 9.9983 9.9983 10.8904 10.8904 12.8056 12.8056 13.8346 13.8346 k = 0.5372 0.3289 0.1061 ( 1526 PWs) bands (ev): -4.3571 -4.3571 0.1066 0.1066 0.1761 0.1761 1.3756 1.3756 1.9391 1.9391 2.0888 2.0888 3.1339 3.1339 6.6377 6.6377 7.0589 7.0589 10.1047 10.1047 10.8035 10.8035 12.7264 12.7264 13.7152 13.7152 k = 0.5335 0.3267 0.1177 ( 1522 PWs) bands (ev): -4.3545 -4.3545 0.1023 0.1023 0.1635 0.1635 1.3586 1.3586 1.9349 1.9349 2.0844 2.0844 3.1282 3.1282 6.7391 6.7391 7.0982 7.0982 10.1985 10.1985 10.7357 10.7357 12.6500 12.6500 13.5948 13.5948 k = 0.5298 0.3244 0.1292 ( 1526 PWs) bands (ev): -4.3522 -4.3522 0.0981 0.0981 0.1522 0.1522 1.3431 1.3431 1.9311 1.9311 2.0807 2.0807 3.1234 3.1234 6.8341 6.8341 7.1348 7.1348 10.2643 10.2643 10.7025 10.7025 12.5758 12.5758 13.4757 13.4757 k = 0.5260 0.3221 0.1408 ( 1529 PWs) bands (ev): -4.3501 -4.3501 0.0940 0.0940 0.1425 0.1425 1.3291 1.3291 1.9279 1.9279 2.0775 2.0775 3.1193 3.1193 6.9215 6.9215 7.1686 7.1686 10.2844 10.2844 10.7218 10.7218 12.5032 12.5032 13.3604 13.3604 k = 0.5223 0.3198 0.1523 ( 1527 PWs) bands (ev): -4.3483 -4.3483 0.0901 0.0901 0.1342 0.1342 1.3169 1.3169 1.9251 1.9251 2.0748 2.0748 3.1158 3.1158 6.9999 6.9999 7.1995 7.1995 10.2632 10.2632 10.7888 10.7888 12.4318 12.4318 13.2517 13.2517 k = 0.5186 0.3175 0.1638 ( 1527 PWs) bands (ev): -4.3467 -4.3467 0.0864 0.0864 0.1275 0.1275 1.3064 1.3064 1.9228 1.9228 2.0727 2.0727 3.1130 3.1130 7.0678 7.0678 7.2277 7.2277 10.2232 10.2232 10.8804 10.8804 12.3609 12.3609 13.1529 13.1529 k = 0.5149 0.3153 0.1754 ( 1525 PWs) bands (ev): -4.3454 -4.3454 0.0831 0.0831 0.1222 0.1222 1.2978 1.2978 1.9209 1.9209 2.0709 2.0709 3.1108 3.1108 7.1234 7.1234 7.2533 7.2533 10.1800 10.1800 10.9789 10.9789 12.2911 12.2911 13.0674 13.0674 k = 0.5112 0.3130 0.1869 ( 1522 PWs) bands (ev): -4.3444 -4.3444 0.0803 0.0803 0.1182 0.1182 1.2910 1.2910 1.9194 1.9194 2.0696 2.0696 3.1091 3.1091 7.1655 7.1655 7.2763 7.2763 10.1416 10.1416 11.0733 11.0733 12.2243 12.2243 12.9982 12.9982 k = 0.5074 0.3107 0.1985 ( 1531 PWs) bands (ev): -4.3436 -4.3436 0.0781 0.0781 0.1155 0.1155 1.2861 1.2861 1.9184 1.9184 2.0687 2.0687 3.1079 3.1079 7.1939 7.1939 7.2953 7.2953 10.1119 10.1119 11.1537 11.1537 12.1658 12.1658 12.9475 12.9475 k = 0.5037 0.3084 0.2100 ( 1529 PWs) bands (ev): -4.3432 -4.3432 0.0768 0.0768 0.1139 0.1139 1.2832 1.2832 1.9178 1.9178 2.0681 2.0681 3.1072 3.1072 7.2100 7.2100 7.3082 7.3082 10.0934 10.0934 11.2092 11.2092 12.1240 12.1240 12.9167 12.9167 k = 0.5000 0.3062 0.2216 ( 1524 PWs) bands (ev): -4.3431 -4.3431 0.0763 0.0763 0.1134 0.1134 1.2822 1.2822 1.9176 1.9176 2.0679 2.0679 3.1070 3.1070 7.2152 7.2152 7.3128 7.3128 10.0871 10.0871 11.2293 11.2293 12.1086 12.1086 12.9063 12.9063 k = 0.5000-0.2552-0.1847 ( 1522 PWs) bands (ev): -4.4631 -4.4631 0.0970 0.0970 0.1426 0.1426 1.2622 1.2622 1.8844 1.8844 2.0635 2.0635 2.8644 2.8644 7.3135 7.3135 7.3807 7.3807 10.4646 10.4646 11.4109 11.4109 12.6261 12.6261 13.5720 13.5720 k = 0.5066-0.2467-0.1785 ( 1522 PWs) bands (ev): -4.4631 -4.4631 0.0972 0.0972 0.1433 0.1433 1.2632 1.2632 1.8846 1.8846 2.0637 2.0637 2.8645 2.8645 7.3092 7.3092 7.3765 7.3765 10.4700 10.4700 11.3997 11.3997 12.6325 12.6325 13.5796 13.5796 k = 0.5132-0.2382-0.1724 ( 1520 PWs) bands (ev): -4.4630 -4.4630 0.0977 0.0977 0.1452 0.1452 1.2660 1.2660 1.8852 1.8852 2.0644 2.0644 2.8650 2.8650 7.2953 7.2953 7.3650 7.3650 10.4858 10.4858 11.3674 11.3674 12.6508 12.6508 13.6022 13.6022 k = 0.5198-0.2297-0.1662 ( 1521 PWs) bands (ev): -4.4629 -4.4629 0.0986 0.0986 0.1485 0.1485 1.2707 1.2707 1.8861 1.8861 2.0655 2.0655 2.8658 2.8658 7.2702 7.2702 7.3483 7.3483 10.5108 10.5108 11.3175 11.3175 12.6794 12.6794 13.6384 13.6384 k = 0.5265-0.2212-0.1601 ( 1523 PWs) bands (ev): -4.4627 -4.4627 0.0999 0.0999 0.1530 0.1530 1.2773 1.2773 1.8875 1.8875 2.0671 2.0671 2.8668 2.8668 7.2324 7.2324 7.3287 7.3287 10.5427 10.5427 11.2552 11.2552 12.7162 12.7162 13.6865 13.6865 k = 0.5331-0.2127-0.1539 ( 1523 PWs) bands (ev): -4.4625 -4.4625 0.1015 0.1015 0.1588 0.1588 1.2858 1.2858 1.8892 1.8892 2.0692 2.0692 2.8683 2.8683 7.1823 7.1823 7.3069 7.3069 10.5773 10.5773 11.1876 11.1876 12.7592 12.7592 13.7442 13.7442 k = 0.5397-0.2042-0.1478 ( 1527 PWs) bands (ev): -4.4622 -4.4622 0.1033 0.1033 0.1659 0.1659 1.2960 1.2960 1.8914 1.8914 2.0718 2.0718 2.8701 2.8701 7.1210 7.1210 7.2828 7.2828 10.6069 10.6069 11.1246 11.1246 12.8072 12.8072 13.8089 13.8089 k = 0.5463-0.1957-0.1416 ( 1523 PWs) bands (ev): -4.4619 -4.4619 0.1055 0.1055 0.1741 0.1741 1.3079 1.3079 1.8940 1.8940 2.0750 2.0750 2.8724 2.8724 7.0501 7.0501 7.2559 7.2559 10.6180 10.6180 11.0813 11.0813 12.8593 12.8593 13.8781 13.8781 k = 0.5529-0.1872-0.1355 ( 1514 PWs) bands (ev): -4.4615 -4.4615 0.1079 0.1079 0.1835 0.1835 1.3214 1.3214 1.8972 1.8972 2.0787 2.0787 2.8752 2.8752 6.9709 6.9709 7.2263 7.2263 10.5956 10.5956 11.0741 11.0741 12.9151 12.9151 13.9497 13.9497 k = 0.5595-0.1787-0.1293 ( 1514 PWs) bands (ev): -4.4611 -4.4611 0.1106 0.1106 0.1940 0.1940 1.3365 1.3365 1.9009 1.9009 2.0830 2.0830 2.8785 2.8785 6.8845 6.8845 7.1939 7.1939 10.5369 10.5369 11.1063 11.1063 12.9743 12.9743 14.0214 14.0214 k = 0.5661-0.1702-0.1232 ( 1514 PWs) bands (ev): -4.4606 -4.4606 0.1135 0.1135 0.2055 0.2055 1.3530 1.3530 1.9051 1.9051 2.0879 2.0879 2.8825 2.8825 6.7919 6.7919 7.1589 7.1589 10.4528 10.4528 11.1673 11.1673 13.0367 13.0367 14.0915 14.0915 k = 0.5728-0.1617-0.1170 ( 1514 PWs) bands (ev): -4.4601 -4.4601 0.1167 0.1167 0.2179 0.2179 1.3709 1.3709 1.9101 1.9101 2.0935 2.0935 2.8873 2.8873 6.6940 6.6940 7.1214 7.1214 10.3546 10.3546 11.2463 11.2463 13.1022 13.1022 14.1587 14.1587 k = 0.5794-0.1532-0.1108 ( 1514 PWs) bands (ev): -4.4595 -4.4595 0.1200 0.1200 0.2313 0.2313 1.3898 1.3898 1.9157 1.9157 2.0998 2.0998 2.8928 2.8928 6.5916 6.5916 7.0815 7.0815 10.2491 10.2491 11.3363 11.3363 13.1704 13.1704 14.2218 14.2218 k = 0.5860-0.1447-0.1047 ( 1514 PWs) bands (ev): -4.4589 -4.4589 0.1235 0.1235 0.2454 0.2454 1.4098 1.4098 1.9221 1.9221 2.1068 2.1068 2.8994 2.8994 6.4854 6.4854 7.0396 7.0396 10.1398 10.1398 11.4338 11.4338 13.2413 13.2413 14.2803 14.2803 k = 0.5926-0.1362-0.0985 ( 1514 PWs) bands (ev): -4.4582 -4.4582 0.1272 0.1272 0.2602 0.2602 1.4305 1.4305 1.9294 1.9294 2.1145 2.1145 2.9070 2.9070 6.3758 6.3758 6.9957 6.9957 10.0290 10.0290 11.5364 11.5364 13.3145 13.3145 14.3336 14.3336 k = 0.5992-0.1277-0.0924 ( 1512 PWs) bands (ev): -4.4575 -4.4575 0.1310 0.1310 0.2756 0.2756 1.4517 1.4517 1.9376 1.9376 2.1231 2.1231 2.9160 2.9160 6.2636 6.2636 6.9503 6.9503 9.9179 9.9179 11.6424 11.6424 13.3898 13.3898 14.3818 14.3818 k = 0.6058-0.1191-0.0862 ( 1516 PWs) bands (ev): -4.4568 -4.4568 0.1350 0.1350 0.2915 0.2915 1.4732 1.4732 1.9469 1.9469 2.1325 2.1325 2.9264 2.9264 6.1492 6.1492 6.9033 6.9033 9.8074 9.8074 11.7507 11.7507 13.4668 13.4668 14.4250 14.4250 k = 0.6124-0.1106-0.0801 ( 1519 PWs) bands (ev): -4.4560 -4.4560 0.1391 0.1391 0.3078 0.3078 1.4947 1.4947 1.9571 1.9571 2.1427 2.1427 2.9384 2.9384 6.0331 6.0331 6.8552 6.8552 9.6981 9.6981 11.8603 11.8603 13.5450 13.5450 14.4636 14.4636 k = 0.6191-0.1021-0.0739 ( 1521 PWs) bands (ev): -4.4552 -4.4552 0.1432 0.1432 0.3243 0.3243 1.5161 1.5161 1.9684 1.9684 2.1538 2.1538 2.9524 2.9524 5.9157 5.9157 6.8060 6.8060 9.5904 9.5904 11.9704 11.9704 13.6242 13.6242 14.4984 14.4984 k = 0.6257-0.0936-0.0678 ( 1519 PWs) bands (ev): -4.4544 -4.4544 0.1474 0.1474 0.3411 0.3411 1.5370 1.5370 1.9807 1.9807 2.1658 2.1658 2.9686 2.9686 5.7975 5.7975 6.7560 6.7560 9.4847 9.4847 12.0801 12.0801 13.7037 13.7037 14.5301 14.5301 k = 0.6323-0.0851-0.0616 ( 1522 PWs) bands (ev): -4.4536 -4.4536 0.1517 0.1517 0.3580 0.3580 1.5573 1.5573 1.9940 1.9940 2.1787 2.1787 2.9873 2.9873 5.6788 5.6788 6.7054 6.7054 9.3810 9.3810 12.1885 12.1885 13.7832 13.7832 14.5596 14.5596 k = 0.6389-0.0766-0.0555 ( 1520 PWs) bands (ev): -4.4528 -4.4528 0.1560 0.1560 0.3748 0.3748 1.5768 1.5768 2.0080 2.0080 2.1925 2.1925 3.0087 3.0087 5.5600 5.5600 6.6543 6.6543 9.2796 9.2796 12.2950 12.2950 13.8621 13.8621 14.5881 14.5881 k = 0.6455-0.0681-0.0493 ( 1519 PWs) bands (ev): -4.4519 -4.4519 0.1603 0.1603 0.3916 0.3916 1.5954 1.5954 2.0226 2.0226 2.2072 2.2072 3.0331 3.0331 5.4415 5.4415 6.6030 6.6030 9.1806 9.1806 12.3987 12.3987 13.9398 13.9398 14.6165 14.6165 k = 0.6521-0.0596-0.0431 ( 1517 PWs) bands (ev): -4.4512 -4.4512 0.1647 0.1647 0.4081 0.4081 1.6130 1.6130 2.0376 2.0376 2.2226 2.2226 3.0609 3.0609 5.3237 5.3237 6.5515 6.5515 9.0841 9.0841 12.4987 12.4987 14.0157 14.0157 14.6461 14.6461 k = 0.6587-0.0511-0.0370 ( 1517 PWs) bands (ev): -4.4504 -4.4504 0.1690 0.1690 0.4242 0.4242 1.6296 1.6296 2.0527 2.0527 2.2386 2.2386 3.0924 3.0924 5.2071 5.2071 6.5002 6.5002 8.9900 8.9900 12.5943 12.5943 14.0894 14.0894 14.6777 14.6777 k = 0.6654-0.0426-0.0308 ( 1519 PWs) bands (ev): -4.4498 -4.4498 0.1732 0.1732 0.4399 0.4399 1.6453 1.6453 2.0677 2.0677 2.2551 2.2551 3.1278 3.1278 5.0919 5.0919 6.4490 6.4490 8.8985 8.8985 12.6847 12.6847 14.1602 14.1602 14.7123 14.7123 k = 0.6720-0.0341-0.0247 ( 1515 PWs) bands (ev): -4.4492 -4.4492 0.1775 0.1775 0.4551 0.4551 1.6602 1.6602 2.0823 2.0823 2.2719 2.2719 3.1672 3.1672 4.9787 4.9787 6.3982 6.3982 8.8095 8.8095 12.7693 12.7693 14.2279 14.2279 14.7505 14.7505 k = 0.6786-0.0256-0.0185 ( 1517 PWs) bands (ev): -4.4487 -4.4487 0.1817 0.1817 0.4697 0.4697 1.6742 1.6742 2.0963 2.0963 2.2886 2.2886 3.2108 3.2108 4.8679 4.8679 6.3480 6.3480 8.7231 8.7231 12.8472 12.8472 14.2923 14.2923 14.7926 14.7926 k = 0.6852-0.0171-0.0124 ( 1520 PWs) bands (ev): -4.4483 -4.4483 0.1858 0.1858 0.4835 0.4835 1.6876 1.6876 2.1095 2.1095 2.3052 2.3052 3.2586 3.2586 4.7602 4.7602 6.2983 6.2983 8.6392 8.6392 12.9183 12.9183 14.3532 14.3532 14.8384 14.8384 k = 0.6918-0.0086-0.0062 ( 1520 PWs) bands (ev): -4.4481 -4.4481 0.1899 0.1899 0.4965 0.4965 1.7005 1.7005 2.1219 2.1219 2.3212 2.3212 3.3103 3.3103 4.6560 4.6560 6.2495 6.2495 8.5579 8.5579 12.9821 12.9821 14.4109 14.4109 14.8874 14.8874 k = 0.6984-0.0001-0.0001 ( 1520 PWs) bands (ev): -4.4480 -4.4480 0.1939 0.1939 0.5086 0.5086 1.7129 1.7129 2.1332 2.1332 2.3365 2.3365 3.3657 3.3657 4.5563 4.5563 6.2015 6.2015 8.4790 8.4790 13.0387 13.0387 14.4656 14.4656 14.9388 14.9388 k = 0.7050 0.0084 0.0061 ( 1523 PWs) bands (ev): -4.4481 -4.4481 0.1978 0.1978 0.5197 0.5197 1.7249 1.7249 2.1435 2.1435 2.3509 2.3509 3.4239 3.4239 4.4620 4.4620 6.1545 6.1545 8.4027 8.4027 13.0882 13.0882 14.5173 14.5173 14.9912 14.9912 k = 0.7117 0.0169 0.0122 ( 1527 PWs) bands (ev): -4.4485 -4.4485 0.2016 0.2016 0.5297 0.5297 1.7367 1.7367 2.1526 2.1526 2.3641 2.3641 3.4840 3.4840 4.3746 4.3746 6.1087 6.1087 8.3289 8.3289 13.1310 13.1310 14.5661 14.5661 15.0436 15.0436 k = 0.7183 0.0254 0.0184 ( 1527 PWs) bands (ev): -4.4491 -4.4491 0.2053 0.2053 0.5386 0.5386 1.7482 1.7482 2.1605 2.1605 2.3759 2.3759 3.5441 3.5441 4.2963 4.2963 6.0641 6.0641 8.2576 8.2576 13.1676 13.1676 14.6119 14.6119 15.0946 15.0946 k = 0.7249 0.0339 0.0246 ( 1523 PWs) bands (ev): -4.4500 -4.4500 0.2089 0.2089 0.5462 0.5462 1.7596 1.7596 2.1671 2.1671 2.3862 2.3862 3.6009 3.6009 4.2304 4.2304 6.0208 6.0208 8.1888 8.1888 13.1986 13.1986 14.6546 14.6546 15.1428 15.1428 k = 0.7315 0.0424 0.0307 ( 1517 PWs) bands (ev): -4.4512 -4.4512 0.2124 0.2124 0.5526 0.5526 1.7708 1.7708 2.1723 2.1723 2.3947 2.3947 3.6492 3.6492 4.1826 4.1826 5.9790 5.9790 8.1225 8.1225 13.2249 13.2249 14.6937 14.6937 15.1871 15.1871 k = 0.7381 0.0509 0.0369 ( 1516 PWs) bands (ev): -4.4528 -4.4528 0.2158 0.2158 0.5577 0.5577 1.7819 1.7819 2.1761 2.1761 2.4012 2.4012 3.6817 3.6817 4.1604 4.1604 5.9387 5.9387 8.0589 8.0589 13.2470 13.2470 14.7289 14.7289 15.2266 15.2266 Writing output data file HgS.save init_run : 0.21s CPU 0.32s WALL ( 1 calls) electrons : 41.88s CPU 43.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 41.87s CPU 43.05s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 349 calls) cegterg : 39.47s CPU 40.33s WALL ( 394 calls) Called by sum_band: Called by *egterg: h_psi : 18.41s CPU 19.04s WALL ( 6608 calls) s_psi : 1.03s CPU 1.03s WALL ( 6608 calls) g_psi : 0.06s CPU 0.05s WALL ( 5865 calls) cdiaghg : 18.02s CPU 18.43s WALL ( 6214 calls) cegterg:over : 1.43s CPU 1.41s WALL ( 5865 calls) cegterg:upda : 0.96s CPU 0.99s WALL ( 5865 calls) cegterg:last : 0.59s CPU 0.58s WALL ( 1442 calls) cdiaghg:chol : 0.94s CPU 0.92s WALL ( 6214 calls) cdiaghg:inve : 0.24s CPU 0.33s WALL ( 6214 calls) cdiaghg:para : 1.12s CPU 1.19s WALL ( 12428 calls) Called by h_psi: h_psi:vloc : 16.16s CPU 16.66s WALL ( 6608 calls) h_psi:vnl : 2.22s CPU 2.35s WALL ( 6608 calls) add_vuspsi : 1.26s CPU 1.38s WALL ( 6608 calls) General routines calbec : 0.95s CPU 0.96s WALL ( 6608 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.57s CPU 15.00s WALL ( 470888 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.14s WALL ( 698 calls) Parallel routines fft_scatter : 9.05s CPU 9.35s WALL ( 470911 calls) PWSCF : 0m49.28s CPU 1m 4.40s WALL This run was terminated on: 19:46:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=