Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27:56 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: ./AgSbTe2.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 58 44 13 1331 878 136 Max 59 45 14 1333 892 138 Sum 2095 1603 471 47939 31893 4933 bravais-lattice index = 14 lattice parameter (alat) = 14.0412 a.u. unit-cell volume = 753.4077 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.041163 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.833338 celldm(5)= 0.833338 celldm(6)= 0.833338 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.833338 0.552763 0.000000 ) a(3) = ( 0.833338 0.251257 0.492359 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.507587 -0.923203 ) b(2) = ( 0.000000 1.809093 -0.923203 ) b(3) = ( 0.000000 0.000000 2.031039 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 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= 287 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 2) = ( 0.0116279 -0.0175301 -0.0107349), wk = 0.0034843 k( 3) = ( 0.0232558 -0.0350601 -0.0214698), wk = 0.0034843 k( 4) = ( 0.0348837 -0.0525902 -0.0322047), wk = 0.0034843 k( 5) = ( 0.0465116 -0.0701203 -0.0429397), wk = 0.0034843 k( 6) = ( 0.0581395 -0.0876504 -0.0536746), wk = 0.0034843 k( 7) = ( 0.0697674 -0.1051805 -0.0644095), wk = 0.0034843 k( 8) = ( 0.0813954 -0.1227105 -0.0751444), wk = 0.0034843 k( 9) = ( 0.0930233 -0.1402406 -0.0858793), wk = 0.0034843 k( 10) = ( 0.1046512 -0.1577707 -0.0966142), wk = 0.0034843 k( 11) = ( 0.1162791 -0.1753008 -0.1073492), wk = 0.0034843 k( 12) = ( 0.1279070 -0.1928308 -0.1180841), wk = 0.0034843 k( 13) = ( 0.1395349 -0.2103609 -0.1288190), wk = 0.0034843 k( 14) = ( 0.1511628 -0.2278910 -0.1395539), wk = 0.0034843 k( 15) = ( 0.1627907 -0.2454211 -0.1502888), wk = 0.0034843 k( 16) = ( 0.1744186 -0.2629511 -0.1610237), wk = 0.0034843 k( 17) = ( 0.1860465 -0.2804812 -0.1717586), wk = 0.0034843 k( 18) = ( 0.1976744 -0.2980113 -0.1824936), wk = 0.0034843 k( 19) = ( 0.2093023 -0.3155414 -0.1932285), wk = 0.0034843 k( 20) = ( 0.2209302 -0.3330715 -0.2039634), wk = 0.0034843 k( 21) = ( 0.2325581 -0.3506015 -0.2146983), wk = 0.0034843 k( 22) = ( 0.2441860 -0.3681316 -0.2254332), wk = 0.0034843 k( 23) = ( 0.2558140 -0.3856617 -0.2361681), wk = 0.0034843 k( 24) = ( 0.2674419 -0.4031918 -0.2469031), wk = 0.0034843 k( 25) = ( 0.2790698 -0.4207218 -0.2576380), wk = 0.0034843 k( 26) = ( 0.2906977 -0.4382519 -0.2683729), wk = 0.0034843 k( 27) = ( 0.3023256 -0.4557820 -0.2791078), wk = 0.0034843 k( 28) = ( 0.3139535 -0.4733121 -0.2898427), wk = 0.0034843 k( 29) = ( 0.3255814 -0.4908422 -0.3005776), wk = 0.0034843 k( 30) = ( 0.3372093 -0.5083722 -0.3113125), wk = 0.0034843 k( 31) = ( 0.3488372 -0.5259023 -0.3220475), wk = 0.0034843 k( 32) = ( 0.3604651 -0.5434324 -0.3327824), wk = 0.0034843 k( 33) = ( 0.3720930 -0.5609624 -0.3435173), wk = 0.0034843 k( 34) = ( 0.3837209 -0.5784925 -0.3542522), wk = 0.0034843 k( 35) = ( 0.3953488 -0.5960226 -0.3649871), wk = 0.0034843 k( 36) = ( 0.4069767 -0.6135527 -0.3757220), wk = 0.0034843 k( 37) = ( 0.4186047 -0.6310828 -0.3864570), wk = 0.0034843 k( 38) = ( 0.4302326 -0.6486128 -0.3971919), wk = 0.0034843 k( 39) = ( 0.4418605 -0.6661429 -0.4079268), wk = 0.0034843 k( 40) = ( 0.4534884 -0.6836730 -0.4186617), wk = 0.0034843 k( 41) = ( 0.4651163 -0.7012031 -0.4293966), wk = 0.0034843 k( 42) = ( 0.4767442 -0.7187331 -0.4401315), wk = 0.0034843 k( 43) = ( 0.4883721 -0.7362632 -0.4508664), wk = 0.0034843 k( 44) = ( 0.5000000 -0.7537933 -0.4616014), wk = 0.0034843 k( 45) = ( 0.5000000 -0.7537933 -0.4616014), wk = 0.0034843 k( 46) = ( 0.5000000 -0.7416789 -0.4813841), wk = 0.0034843 k( 47) = ( 0.5000000 -0.7295645 -0.5011670), wk = 0.0034843 k( 48) = ( 0.5000000 -0.7174500 -0.5209498), wk = 0.0034843 k( 49) = ( 0.5000000 -0.7053356 -0.5407325), wk = 0.0034843 k( 50) = ( 0.5000000 -0.6932212 -0.5605154), wk = 0.0034843 k( 51) = ( 0.5000000 -0.6811068 -0.5802981), wk = 0.0034843 k( 52) = ( 0.5000000 -0.6689924 -0.6000809), wk = 0.0034843 k( 53) = ( 0.5000000 -0.6568780 -0.6198637), wk = 0.0034843 k( 54) = ( 0.5000000 -0.6447635 -0.6396465), wk = 0.0034843 k( 55) = ( 0.5000000 -0.6326491 -0.6594293), wk = 0.0034843 k( 56) = ( 0.5000000 -0.6205347 -0.6792121), wk = 0.0034843 k( 57) = ( 0.5000000 -0.6084203 -0.6989949), wk = 0.0034843 k( 58) = ( 0.5000000 -0.5963059 -0.7187777), wk = 0.0034843 k( 59) = ( 0.5000000 -0.5841915 -0.7385605), wk = 0.0034843 k( 60) = ( 0.5000000 -0.5720771 -0.7583433), wk = 0.0034843 k( 61) = ( 0.5000000 -0.5599626 -0.7781261), wk = 0.0034843 k( 62) = ( 0.5000000 -0.5478482 -0.7979089), wk = 0.0034843 k( 63) = ( 0.5000000 -0.5357338 -0.8176917), wk = 0.0034843 k( 64) = ( 0.5000000 -0.5236194 -0.8374745), wk = 0.0034843 k( 65) = ( 0.5000000 -0.5115050 -0.8572573), wk = 0.0034843 k( 66) = ( 0.5000000 -0.4993906 -0.8770401), wk = 0.0034843 k( 67) = ( 0.5000000 -0.4872761 -0.8968229), wk = 0.0034843 k( 68) = ( 0.5000000 -0.4751617 -0.9166057), wk = 0.0034843 k( 69) = ( 0.5000000 -0.4630473 -0.9363885), wk = 0.0034843 k( 70) = ( 0.5000000 -0.4509329 -0.9561713), wk = 0.0034843 k( 71) = ( 0.5000000 -0.4388185 -0.9759540), wk = 0.0034843 k( 72) = ( 0.5000000 -0.4267041 -0.9957369), wk = 0.0034843 k( 73) = ( 0.5000000 -0.4145897 -1.0155196), wk = 0.0034843 k( 74) = ( 0.8125007 -0.3203687 -0.8308858), wk = 0.0034843 k( 75) = ( 0.8057072 -0.3101269 -0.8108162), wk = 0.0034843 k( 76) = ( 0.7989137 -0.2998851 -0.7907466), wk = 0.0034843 k( 77) = ( 0.7921202 -0.2896434 -0.7706769), wk = 0.0034843 k( 78) = ( 0.7853267 -0.2794016 -0.7506073), wk = 0.0034843 k( 79) = ( 0.7785332 -0.2691598 -0.7305377), wk = 0.0034843 k( 80) = ( 0.7717397 -0.2589180 -0.7104681), wk = 0.0034843 k( 81) = ( 0.7649463 -0.2486762 -0.6903984), wk = 0.0034843 k( 82) = ( 0.7581528 -0.2384345 -0.6703288), wk = 0.0034843 k( 83) = ( 0.7513593 -0.2281927 -0.6502592), wk = 0.0034843 k( 84) = ( 0.7445658 -0.2179509 -0.6301896), wk = 0.0034843 k( 85) = ( 0.7377723 -0.2077091 -0.6101199), wk = 0.0034843 k( 86) = ( 0.7309788 -0.1974673 -0.5900503), wk = 0.0034843 k( 87) = ( 0.7241853 -0.1872256 -0.5699807), wk = 0.0034843 k( 88) = ( 0.7173918 -0.1769838 -0.5499111), wk = 0.0034843 k( 89) = ( 0.7105983 -0.1667420 -0.5298414), wk = 0.0034843 k( 90) = ( 0.7038048 -0.1565002 -0.5097718), wk = 0.0034843 k( 91) = ( 0.6970113 -0.1462584 -0.4897022), wk = 0.0034843 k( 92) = ( 0.6902178 -0.1360167 -0.4696326), wk = 0.0034843 k( 93) = ( 0.6834243 -0.1257749 -0.4495629), wk = 0.0034843 k( 94) = ( 0.6766308 -0.1155331 -0.4294933), wk = 0.0034843 k( 95) = ( 0.6698373 -0.1052913 -0.4094237), wk = 0.0034843 k( 96) = ( 0.6630438 -0.0950495 -0.3893541), wk = 0.0034843 k( 97) = ( 0.6562503 -0.0848077 -0.3692844), wk = 0.0034843 k( 98) = ( 0.6494569 -0.0745660 -0.3492148), wk = 0.0034843 k( 99) = ( 0.6426634 -0.0643242 -0.3291452), wk = 0.0034843 k( 100) = ( 0.6358699 -0.0540824 -0.3090756), wk = 0.0034843 k( 101) = ( 0.6290764 -0.0438406 -0.2890059), wk = 0.0034843 k( 102) = ( 0.6222829 -0.0335989 -0.2689363), wk = 0.0034843 k( 103) = ( 0.6154894 -0.0233571 -0.2488667), wk = 0.0034843 k( 104) = ( 0.6086959 -0.0131153 -0.2287971), wk = 0.0034843 k( 105) = ( 0.6019024 -0.0028735 -0.2087275), wk = 0.0034843 k( 106) = ( 0.5951089 0.0073683 -0.1886578), wk = 0.0034843 k( 107) = ( 0.5883154 0.0176100 -0.1685882), wk = 0.0034843 k( 108) = ( 0.5815219 0.0278518 -0.1485186), wk = 0.0034843 k( 109) = ( 0.5747284 0.0380936 -0.1284489), wk = 0.0034843 k( 110) = ( 0.5679349 0.0483354 -0.1083793), wk = 0.0034843 k( 111) = ( 0.5611414 0.0585772 -0.0883097), wk = 0.0034843 k( 112) = ( 0.5543480 0.0688189 -0.0682401), wk = 0.0034843 k( 113) = ( 0.5475545 0.0790607 -0.0481705), wk = 0.0034843 k( 114) = ( 0.5407610 0.0893025 -0.0281008), wk = 0.0034843 k( 115) = ( 0.5339675 0.0995443 -0.0080312), wk = 0.0034843 k( 116) = ( 0.5271740 0.1097861 0.0120384), wk = 0.0034843 k( 117) = ( 0.5203805 0.1200278 0.0321080), wk = 0.0034843 k( 118) = ( 0.5135870 0.1302696 0.0521777), wk = 0.0034843 k( 119) = ( 0.5067935 0.1405114 0.0722473), wk = 0.0034843 k( 120) = ( 0.5000000 0.1507532 0.0923169), wk = 0.0034843 k( 121) = ( 0.5000000 0.1507532 0.0923169), wk = 0.0034843 k( 122) = ( 0.4782609 0.1441987 0.0883031), wk = 0.0034843 k( 123) = ( 0.4565217 0.1376442 0.0842894), wk = 0.0034843 k( 124) = ( 0.4347826 0.1310897 0.0802756), wk = 0.0034843 k( 125) = ( 0.4130435 0.1245352 0.0762618), wk = 0.0034843 k( 126) = ( 0.3913044 0.1179808 0.0722480), wk = 0.0034843 k( 127) = ( 0.3695652 0.1114263 0.0682342), wk = 0.0034843 k( 128) = ( 0.3478261 0.1048718 0.0642205), wk = 0.0034843 k( 129) = ( 0.3260870 0.0983173 0.0602067), wk = 0.0034843 k( 130) = ( 0.3043478 0.0917628 0.0561929), wk = 0.0034843 k( 131) = ( 0.2826087 0.0852083 0.0521791), wk = 0.0034843 k( 132) = ( 0.2608696 0.0786538 0.0481654), wk = 0.0034843 k( 133) = ( 0.2391304 0.0720993 0.0441516), wk = 0.0034843 k( 134) = ( 0.2173913 0.0655449 0.0401378), wk = 0.0034843 k( 135) = ( 0.1956522 0.0589904 0.0361240), wk = 0.0034843 k( 136) = ( 0.1739130 0.0524359 0.0321102), wk = 0.0034843 k( 137) = ( 0.1521739 0.0458814 0.0280965), wk = 0.0034843 k( 138) = ( 0.1304348 0.0393269 0.0240827), wk = 0.0034843 k( 139) = ( 0.1086957 0.0327724 0.0200689), wk = 0.0034843 k( 140) = ( 0.0869565 0.0262179 0.0160551), wk = 0.0034843 k( 141) = ( 0.0652174 0.0196635 0.0120413), wk = 0.0034843 k( 142) = ( 0.0434783 0.0131090 0.0080276), wk = 0.0034843 k( 143) = ( 0.0217391 0.0065545 0.0040138), wk = 0.0034843 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 146) = ( 0.0067402 -0.0101614 -0.0199122), wk = 0.0034843 k( 147) = ( 0.0134804 -0.0203228 -0.0398243), wk = 0.0034843 k( 148) = ( 0.0202206 -0.0304843 -0.0597365), wk = 0.0034843 k( 149) = ( 0.0269608 -0.0406457 -0.0796486), wk = 0.0034843 k( 150) = ( 0.0337010 -0.0508071 -0.0995608), wk = 0.0034843 k( 151) = ( 0.0404411 -0.0609685 -0.1194729), wk = 0.0034843 k( 152) = ( 0.0471813 -0.0711299 -0.1393850), wk = 0.0034843 k( 153) = ( 0.0539215 -0.0812913 -0.1592972), wk = 0.0034843 k( 154) = ( 0.0606617 -0.0914528 -0.1792093), wk = 0.0034843 k( 155) = ( 0.0674019 -0.1016142 -0.1991215), wk = 0.0034843 k( 156) = ( 0.0741421 -0.1117756 -0.2190336), wk = 0.0034843 k( 157) = ( 0.0808823 -0.1219370 -0.2389458), wk = 0.0034843 k( 158) = ( 0.0876225 -0.1320984 -0.2588580), wk = 0.0034843 k( 159) = ( 0.0943627 -0.1422599 -0.2787701), wk = 0.0034843 k( 160) = ( 0.1011028 -0.1524213 -0.2986823), wk = 0.0034843 k( 161) = ( 0.1078430 -0.1625827 -0.3185944), wk = 0.0034843 k( 162) = ( 0.1145832 -0.1727441 -0.3385066), wk = 0.0034843 k( 163) = ( 0.1213234 -0.1829055 -0.3584187), wk = 0.0034843 k( 164) = ( 0.1280636 -0.1930670 -0.3783308), wk = 0.0034843 k( 165) = ( 0.1348038 -0.2032284 -0.3982430), wk = 0.0034843 k( 166) = ( 0.1415440 -0.2133898 -0.4181551), wk = 0.0034843 k( 167) = ( 0.1482842 -0.2235512 -0.4380673), wk = 0.0034843 k( 168) = ( 0.1550244 -0.2337126 -0.4579794), wk = 0.0034843 k( 169) = ( 0.1617645 -0.2438741 -0.4778916), wk = 0.0034843 k( 170) = ( 0.1685047 -0.2540355 -0.4978038), wk = 0.0034843 k( 171) = ( 0.1752449 -0.2641969 -0.5177159), wk = 0.0034843 k( 172) = ( 0.1819851 -0.2743583 -0.5376281), wk = 0.0034843 k( 173) = ( 0.1887253 -0.2845197 -0.5575402), wk = 0.0034843 k( 174) = ( 0.1954655 -0.2946811 -0.5774523), wk = 0.0034843 k( 175) = ( 0.2022057 -0.3048426 -0.5973645), wk = 0.0034843 k( 176) = ( 0.2089459 -0.3150040 -0.6172766), wk = 0.0034843 k( 177) = ( 0.2156860 -0.3251654 -0.6371888), wk = 0.0034843 k( 178) = ( 0.2224262 -0.3353268 -0.6571009), wk = 0.0034843 k( 179) = ( 0.2291664 -0.3454882 -0.6770131), wk = 0.0034843 k( 180) = ( 0.2359066 -0.3556497 -0.6969252), wk = 0.0034843 k( 181) = ( 0.2426468 -0.3658111 -0.7168374), wk = 0.0034843 k( 182) = ( 0.2493870 -0.3759725 -0.7367496), wk = 0.0034843 k( 183) = ( 0.2561272 -0.3861339 -0.7566617), wk = 0.0034843 k( 184) = ( 0.2628674 -0.3962953 -0.7765739), wk = 0.0034843 k( 185) = ( 0.2696076 -0.4064567 -0.7964860), wk = 0.0034843 k( 186) = ( 0.2763478 -0.4166182 -0.8163981), wk = 0.0034843 k( 187) = ( 0.2830879 -0.4267796 -0.8363103), wk = 0.0034843 k( 188) = ( 0.2898281 -0.4369410 -0.8562224), wk = 0.0034843 k( 189) = ( 0.2965683 -0.4471024 -0.8761346), wk = 0.0034843 k( 190) = ( 0.3033085 -0.4572638 -0.8960467), wk = 0.0034843 k( 191) = ( 0.3100487 -0.4674253 -0.9159589), wk = 0.0034843 k( 192) = ( 0.3167889 -0.4775867 -0.9358710), wk = 0.0034843 k( 193) = ( 0.3235291 -0.4877481 -0.9557832), wk = 0.0034843 k( 194) = ( 0.3302693 -0.4979095 -0.9756954), wk = 0.0034843 k( 195) = ( 0.3370095 -0.5080709 -0.9956075), wk = 0.0034843 k( 196) = ( 0.3437497 -0.5182324 -1.0155197), wk = 0.0034843 k( 197) = ( 0.6562503 -0.3674792 -0.9232027), wk = 0.0034843 k( 198) = ( 0.6494569 -0.3449473 -0.9232027), wk = 0.0034843 k( 199) = ( 0.6426634 -0.3224155 -0.9232027), wk = 0.0034843 k( 200) = ( 0.6358699 -0.2998836 -0.9232027), wk = 0.0034843 k( 201) = ( 0.6290764 -0.2773518 -0.9232027), wk = 0.0034843 k( 202) = ( 0.6222829 -0.2548200 -0.9232027), wk = 0.0034843 k( 203) = ( 0.6154894 -0.2322881 -0.9232027), wk = 0.0034843 k( 204) = ( 0.6086959 -0.2097563 -0.9232027), wk = 0.0034843 k( 205) = ( 0.6019024 -0.1872245 -0.9232027), wk = 0.0034843 k( 206) = ( 0.5951089 -0.1646926 -0.9232027), wk = 0.0034843 k( 207) = ( 0.5883154 -0.1421608 -0.9232027), wk = 0.0034843 k( 208) = ( 0.5815219 -0.1196289 -0.9232027), wk = 0.0034843 k( 209) = ( 0.5747284 -0.0970971 -0.9232027), wk = 0.0034843 k( 210) = ( 0.5679349 -0.0745652 -0.9232027), wk = 0.0034843 k( 211) = ( 0.5611414 -0.0520334 -0.9232027), wk = 0.0034843 k( 212) = ( 0.5543480 -0.0295016 -0.9232027), wk = 0.0034843 k( 213) = ( 0.5475545 -0.0069697 -0.9232027), wk = 0.0034843 k( 214) = ( 0.5407610 0.0155621 -0.9232027), wk = 0.0034843 k( 215) = ( 0.5339675 0.0380940 -0.9232027), wk = 0.0034843 k( 216) = ( 0.5271740 0.0606258 -0.9232027), wk = 0.0034843 k( 217) = ( 0.5203805 0.0831577 -0.9232027), wk = 0.0034843 k( 218) = ( 0.5135870 0.1056895 -0.9232027), wk = 0.0034843 k( 219) = ( 0.5067935 0.1282214 -0.9232027), wk = 0.0034843 k( 220) = ( 0.5000000 0.1507532 -0.9232027), wk = 0.0034843 k( 221) = ( 0.5000000 0.1507532 -0.9232027), wk = 0.0034843 k( 222) = ( 0.5195313 0.1566420 -0.9116631), wk = 0.0034843 k( 223) = ( 0.5390626 0.1625308 -0.9001235), wk = 0.0034843 k( 224) = ( 0.5585939 0.1684196 -0.8885839), wk = 0.0034843 k( 225) = ( 0.5781252 0.1743084 -0.8770443), wk = 0.0034843 k( 226) = ( 0.5976565 0.1801972 -0.8655046), wk = 0.0034843 k( 227) = ( 0.6171878 0.1860860 -0.8539650), wk = 0.0034843 k( 228) = ( 0.6367191 0.1919749 -0.8424254), wk = 0.0034843 k( 229) = ( 0.6562503 0.1978637 -0.8308858), wk = 0.0034843 k( 230) = ( 0.6562503 0.1978637 -0.8308858), wk = 0.0034843 k( 231) = ( 0.6523441 0.1966859 -0.8078057), wk = 0.0034843 k( 232) = ( 0.6484378 0.1955081 -0.7847257), wk = 0.0034843 k( 233) = ( 0.6445316 0.1943304 -0.7616456), wk = 0.0034843 k( 234) = ( 0.6406253 0.1931526 -0.7385655), wk = 0.0034843 k( 235) = ( 0.6367191 0.1919749 -0.7154855), wk = 0.0034843 k( 236) = ( 0.6328128 0.1907971 -0.6924054), wk = 0.0034843 k( 237) = ( 0.6289065 0.1896193 -0.6693253), wk = 0.0034843 k( 238) = ( 0.6250003 0.1884416 -0.6462453), wk = 0.0034843 k( 239) = ( 0.6210940 0.1872638 -0.6231652), wk = 0.0034843 k( 240) = ( 0.6171878 0.1860860 -0.6000851), wk = 0.0034843 k( 241) = ( 0.6132815 0.1849083 -0.5770051), wk = 0.0034843 k( 242) = ( 0.6093753 0.1837305 -0.5539250), wk = 0.0034843 k( 243) = ( 0.6054690 0.1825528 -0.5308449), wk = 0.0034843 k( 244) = ( 0.6015627 0.1813750 -0.5077648), wk = 0.0034843 k( 245) = ( 0.5976565 0.1801972 -0.4846848), wk = 0.0034843 k( 246) = ( 0.5937502 0.1790195 -0.4616047), wk = 0.0034843 k( 247) = ( 0.5898440 0.1778417 -0.4385246), wk = 0.0034843 k( 248) = ( 0.5859377 0.1766639 -0.4154446), wk = 0.0034843 k( 249) = ( 0.5820314 0.1754862 -0.3923645), wk = 0.0034843 k( 250) = ( 0.5781252 0.1743084 -0.3692844), wk = 0.0034843 k( 251) = ( 0.5742189 0.1731307 -0.3462044), wk = 0.0034843 k( 252) = ( 0.5703127 0.1719529 -0.3231243), wk = 0.0034843 k( 253) = ( 0.5664064 0.1707751 -0.3000442), wk = 0.0034843 k( 254) = ( 0.5625001 0.1695974 -0.2769642), wk = 0.0034843 k( 255) = ( 0.5585939 0.1684196 -0.2538841), wk = 0.0034843 k( 256) = ( 0.5546876 0.1672418 -0.2308040), wk = 0.0034843 k( 257) = ( 0.5507814 0.1660641 -0.2077240), wk = 0.0034843 k( 258) = ( 0.5468751 0.1648863 -0.1846439), wk = 0.0034843 k( 259) = ( 0.5429688 0.1637086 -0.1615638), wk = 0.0034843 k( 260) = ( 0.5390626 0.1625308 -0.1384838), wk = 0.0034843 k( 261) = ( 0.5351563 0.1613530 -0.1154037), wk = 0.0034843 k( 262) = ( 0.5312501 0.1601753 -0.0923236), wk = 0.0034843 k( 263) = ( 0.5273438 0.1589975 -0.0692435), wk = 0.0034843 k( 264) = ( 0.5234376 0.1578198 -0.0461635), wk = 0.0034843 k( 265) = ( 0.5195313 0.1566420 -0.0230834), wk = 0.0034843 k( 266) = ( 0.5156250 0.1554642 -0.0000034), wk = 0.0034843 k( 267) = ( 0.5117188 0.1542865 0.0230767), wk = 0.0034843 k( 268) = ( 0.5078125 0.1531087 0.0461568), wk = 0.0034843 k( 269) = ( 0.5039063 0.1519309 0.0692368), wk = 0.0034843 k( 270) = ( 0.5000000 0.1507532 0.0923169), wk = 0.0034843 k( 271) = ( 0.5000000 -0.7537933 -0.4616014), wk = 0.0034843 k( 272) = ( 0.5195313 -0.7443712 -0.4558316), wk = 0.0034843 k( 273) = ( 0.5390626 -0.7349491 -0.4500617), wk = 0.0034843 k( 274) = ( 0.5585939 -0.7255271 -0.4442919), wk = 0.0034843 k( 275) = ( 0.5781252 -0.7161050 -0.4385221), wk = 0.0034843 k( 276) = ( 0.5976565 -0.7066829 -0.4327523), wk = 0.0034843 k( 277) = ( 0.6171878 -0.6972609 -0.4269825), wk = 0.0034843 k( 278) = ( 0.6367191 -0.6878388 -0.4212127), wk = 0.0034843 k( 279) = ( 0.6562503 -0.6784167 -0.4154429), wk = 0.0034843 k( 280) = ( 0.6757817 -0.6689946 -0.4096731), wk = 0.0034843 k( 281) = ( 0.6953129 -0.6595725 -0.4039033), wk = 0.0034843 k( 282) = ( 0.7148442 -0.6501505 -0.3981335), wk = 0.0034843 k( 283) = ( 0.7343755 -0.6407284 -0.3923637), wk = 0.0034843 k( 284) = ( 0.7539068 -0.6313063 -0.3865939), wk = 0.0034843 k( 285) = ( 0.7734381 -0.6218843 -0.3808241), wk = 0.0034843 k( 286) = ( 0.7929694 -0.6124622 -0.3750543), wk = 0.0034843 k( 287) = ( 0.8125007 -0.6030401 -0.3692844), wk = 0.0034843 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 2) = ( 0.0116279 -0.0000000 0.0000000), wk = 0.0034843 k( 3) = ( 0.0232558 0.0000000 0.0000000), wk = 0.0034843 k( 4) = ( 0.0348837 -0.0000000 0.0000000), wk = 0.0034843 k( 5) = ( 0.0465116 0.0000000 0.0000000), wk = 0.0034843 k( 6) = ( 0.0581395 0.0000000 -0.0000000), wk = 0.0034843 k( 7) = ( 0.0697674 -0.0000000 0.0000000), wk = 0.0034843 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0034843 k( 9) = ( 0.0930233 0.0000000 0.0000000), wk = 0.0034843 k( 10) = ( 0.1046512 -0.0000000 -0.0000000), wk = 0.0034843 k( 11) = ( 0.1162791 -0.0000000 -0.0000000), wk = 0.0034843 k( 12) = ( 0.1279070 0.0000000 0.0000000), wk = 0.0034843 k( 13) = ( 0.1395349 -0.0000000 0.0000000), wk = 0.0034843 k( 14) = ( 0.1511628 -0.0000000 -0.0000000), wk = 0.0034843 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0034843 k( 16) = ( 0.1744186 0.0000000 0.0000000), wk = 0.0034843 k( 17) = ( 0.1860465 -0.0000000 0.0000000), wk = 0.0034843 k( 18) = ( 0.1976744 -0.0000000 -0.0000000), wk = 0.0034843 k( 19) = ( 0.2093023 -0.0000000 -0.0000000), wk = 0.0034843 k( 20) = ( 0.2209302 -0.0000000 -0.0000000), wk = 0.0034843 k( 21) = ( 0.2325581 -0.0000000 -0.0000000), wk = 0.0034843 k( 22) = ( 0.2441860 0.0000000 -0.0000000), wk = 0.0034843 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0034843 k( 24) = ( 0.2674419 0.0000000 0.0000000), wk = 0.0034843 k( 25) = ( 0.2790698 0.0000000 0.0000000), wk = 0.0034843 k( 26) = ( 0.2906977 0.0000000 0.0000000), wk = 0.0034843 k( 27) = ( 0.3023256 -0.0000000 -0.0000000), wk = 0.0034843 k( 28) = ( 0.3139535 -0.0000000 -0.0000000), wk = 0.0034843 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0034843 k( 30) = ( 0.3372093 -0.0000000 -0.0000000), wk = 0.0034843 k( 31) = ( 0.3488372 -0.0000000 0.0000000), wk = 0.0034843 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0034843 k( 33) = ( 0.3720930 -0.0000000 0.0000000), wk = 0.0034843 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0034843 k( 35) = ( 0.3953488 -0.0000000 -0.0000000), wk = 0.0034843 k( 36) = ( 0.4069767 -0.0000000 -0.0000000), wk = 0.0034843 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0034843 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0034843 k( 39) = ( 0.4418605 -0.0000000 -0.0000000), wk = 0.0034843 k( 40) = ( 0.4534884 -0.0000000 -0.0000000), wk = 0.0034843 k( 41) = ( 0.4651163 -0.0000000 -0.0000000), wk = 0.0034843 k( 42) = ( 0.4767442 0.0000000 -0.0000000), wk = 0.0034843 k( 43) = ( 0.4883721 -0.0000000 -0.0000000), wk = 0.0034843 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034843 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034843 k( 46) = ( 0.5000000 0.0066964 -0.0066964), wk = 0.0034843 k( 47) = ( 0.5000000 0.0133928 -0.0133928), wk = 0.0034843 k( 48) = ( 0.5000000 0.0200892 -0.0200892), wk = 0.0034843 k( 49) = ( 0.5000000 0.0267856 -0.0267856), wk = 0.0034843 k( 50) = ( 0.5000000 0.0334820 -0.0334820), wk = 0.0034843 k( 51) = ( 0.5000000 0.0401784 -0.0401784), wk = 0.0034843 k( 52) = ( 0.5000000 0.0468748 -0.0468748), wk = 0.0034843 k( 53) = ( 0.5000000 0.0535712 -0.0535712), wk = 0.0034843 k( 54) = ( 0.5000000 0.0602676 -0.0602676), wk = 0.0034843 k( 55) = ( 0.5000000 0.0669640 -0.0669640), wk = 0.0034843 k( 56) = ( 0.5000000 0.0736604 -0.0736604), wk = 0.0034843 k( 57) = ( 0.5000000 0.0803568 -0.0803568), wk = 0.0034843 k( 58) = ( 0.5000000 0.0870532 -0.0870532), wk = 0.0034843 k( 59) = ( 0.5000000 0.0937497 -0.0937497), wk = 0.0034843 k( 60) = ( 0.5000000 0.1004461 -0.1004460), wk = 0.0034843 k( 61) = ( 0.5000000 0.1071425 -0.1071425), wk = 0.0034843 k( 62) = ( 0.5000000 0.1138389 -0.1138389), wk = 0.0034843 k( 63) = ( 0.5000000 0.1205353 -0.1205353), wk = 0.0034843 k( 64) = ( 0.5000000 0.1272317 -0.1272317), wk = 0.0034843 k( 65) = ( 0.5000000 0.1339281 -0.1339281), wk = 0.0034843 k( 66) = ( 0.5000000 0.1406245 -0.1406245), wk = 0.0034843 k( 67) = ( 0.5000000 0.1473209 -0.1473209), wk = 0.0034843 k( 68) = ( 0.5000000 0.1540173 -0.1540173), wk = 0.0034843 k( 69) = ( 0.5000000 0.1607137 -0.1607137), wk = 0.0034843 k( 70) = ( 0.5000000 0.1674101 -0.1674101), wk = 0.0034843 k( 71) = ( 0.5000000 0.1741065 -0.1741065), wk = 0.0034843 k( 72) = ( 0.5000000 0.1808029 -0.1808029), wk = 0.0034843 k( 73) = ( 0.5000000 0.1874993 -0.1874993), wk = 0.0034843 k( 74) = ( 0.8125007 0.5000000 0.1874993), wk = 0.0034843 k( 75) = ( 0.8057072 0.5000000 0.1942928), wk = 0.0034843 k( 76) = ( 0.7989137 0.5000000 0.2010863), wk = 0.0034843 k( 77) = ( 0.7921202 0.5000000 0.2078798), wk = 0.0034843 k( 78) = ( 0.7853267 0.5000000 0.2146733), wk = 0.0034843 k( 79) = ( 0.7785332 0.5000000 0.2214668), wk = 0.0034843 k( 80) = ( 0.7717397 0.5000000 0.2282602), wk = 0.0034843 k( 81) = ( 0.7649463 0.5000000 0.2350537), wk = 0.0034843 k( 82) = ( 0.7581528 0.5000000 0.2418472), wk = 0.0034843 k( 83) = ( 0.7513593 0.5000000 0.2486407), wk = 0.0034843 k( 84) = ( 0.7445658 0.5000000 0.2554342), wk = 0.0034843 k( 85) = ( 0.7377723 0.5000000 0.2622277), wk = 0.0034843 k( 86) = ( 0.7309788 0.5000000 0.2690212), wk = 0.0034843 k( 87) = ( 0.7241853 0.5000000 0.2758147), wk = 0.0034843 k( 88) = ( 0.7173918 0.5000000 0.2826082), wk = 0.0034843 k( 89) = ( 0.7105983 0.5000000 0.2894017), wk = 0.0034843 k( 90) = ( 0.7038048 0.5000000 0.2961952), wk = 0.0034843 k( 91) = ( 0.6970113 0.5000000 0.3029887), wk = 0.0034843 k( 92) = ( 0.6902178 0.5000000 0.3097822), wk = 0.0034843 k( 93) = ( 0.6834243 0.5000000 0.3165757), wk = 0.0034843 k( 94) = ( 0.6766308 0.5000000 0.3233692), wk = 0.0034843 k( 95) = ( 0.6698373 0.5000000 0.3301627), wk = 0.0034843 k( 96) = ( 0.6630438 0.5000000 0.3369561), wk = 0.0034843 k( 97) = ( 0.6562503 0.5000000 0.3437497), wk = 0.0034843 k( 98) = ( 0.6494569 0.5000000 0.3505431), wk = 0.0034843 k( 99) = ( 0.6426634 0.5000000 0.3573366), wk = 0.0034843 k( 100) = ( 0.6358699 0.5000000 0.3641301), wk = 0.0034843 k( 101) = ( 0.6290764 0.5000000 0.3709236), wk = 0.0034843 k( 102) = ( 0.6222829 0.5000000 0.3777171), wk = 0.0034843 k( 103) = ( 0.6154894 0.5000000 0.3845106), wk = 0.0034843 k( 104) = ( 0.6086959 0.5000000 0.3913041), wk = 0.0034843 k( 105) = ( 0.6019024 0.5000000 0.3980976), wk = 0.0034843 k( 106) = ( 0.5951089 0.5000000 0.4048911), wk = 0.0034843 k( 107) = ( 0.5883154 0.5000000 0.4116846), wk = 0.0034843 k( 108) = ( 0.5815219 0.5000000 0.4184781), wk = 0.0034843 k( 109) = ( 0.5747284 0.5000000 0.4252716), wk = 0.0034843 k( 110) = ( 0.5679349 0.5000000 0.4320651), wk = 0.0034843 k( 111) = ( 0.5611414 0.5000000 0.4388586), wk = 0.0034843 k( 112) = ( 0.5543480 0.5000000 0.4456520), wk = 0.0034843 k( 113) = ( 0.5475545 0.5000000 0.4524455), wk = 0.0034843 k( 114) = ( 0.5407610 0.5000000 0.4592390), wk = 0.0034843 k( 115) = ( 0.5339675 0.5000000 0.4660325), wk = 0.0034843 k( 116) = ( 0.5271740 0.5000000 0.4728260), wk = 0.0034843 k( 117) = ( 0.5203805 0.5000000 0.4796195), wk = 0.0034843 k( 118) = ( 0.5135870 0.5000000 0.4864130), wk = 0.0034843 k( 119) = ( 0.5067935 0.5000000 0.4932065), wk = 0.0034843 k( 120) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 k( 121) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 k( 122) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0034843 k( 123) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0034843 k( 124) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0034843 k( 125) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0034843 k( 126) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0034843 k( 127) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0034843 k( 128) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0034843 k( 129) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0034843 k( 130) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0034843 k( 131) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0034843 k( 132) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0034843 k( 133) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0034843 k( 134) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0034843 k( 135) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0034843 k( 136) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0034843 k( 137) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0034843 k( 138) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0034843 k( 139) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0034843 k( 140) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0034843 k( 141) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0034843 k( 142) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0034843 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0034843 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 146) = ( 0.0067402 0.0000000 -0.0067402), wk = 0.0034843 k( 147) = ( 0.0134804 0.0000000 -0.0134804), wk = 0.0034843 k( 148) = ( 0.0202206 0.0000000 -0.0202206), wk = 0.0034843 k( 149) = ( 0.0269608 0.0000000 -0.0269608), wk = 0.0034843 k( 150) = ( 0.0337010 0.0000000 -0.0337010), wk = 0.0034843 k( 151) = ( 0.0404411 -0.0000000 -0.0404411), wk = 0.0034843 k( 152) = ( 0.0471813 -0.0000000 -0.0471813), wk = 0.0034843 k( 153) = ( 0.0539215 0.0000000 -0.0539215), wk = 0.0034843 k( 154) = ( 0.0606617 -0.0000000 -0.0606617), wk = 0.0034843 k( 155) = ( 0.0674019 0.0000000 -0.0674019), wk = 0.0034843 k( 156) = ( 0.0741421 -0.0000000 -0.0741421), wk = 0.0034843 k( 157) = ( 0.0808823 0.0000000 -0.0808823), wk = 0.0034843 k( 158) = ( 0.0876225 -0.0000000 -0.0876225), wk = 0.0034843 k( 159) = ( 0.0943627 -0.0000000 -0.0943627), wk = 0.0034843 k( 160) = ( 0.1011028 -0.0000000 -0.1011028), wk = 0.0034843 k( 161) = ( 0.1078430 0.0000000 -0.1078430), wk = 0.0034843 k( 162) = ( 0.1145832 -0.0000000 -0.1145832), wk = 0.0034843 k( 163) = ( 0.1213234 -0.0000000 -0.1213234), wk = 0.0034843 k( 164) = ( 0.1280636 0.0000000 -0.1280636), wk = 0.0034843 k( 165) = ( 0.1348038 0.0000000 -0.1348038), wk = 0.0034843 k( 166) = ( 0.1415440 0.0000000 -0.1415440), wk = 0.0034843 k( 167) = ( 0.1482842 -0.0000000 -0.1482842), wk = 0.0034843 k( 168) = ( 0.1550244 -0.0000000 -0.1550244), wk = 0.0034843 k( 169) = ( 0.1617645 0.0000000 -0.1617645), wk = 0.0034843 k( 170) = ( 0.1685047 -0.0000000 -0.1685047), wk = 0.0034843 k( 171) = ( 0.1752449 -0.0000000 -0.1752449), wk = 0.0034843 k( 172) = ( 0.1819851 -0.0000000 -0.1819851), wk = 0.0034843 k( 173) = ( 0.1887253 -0.0000000 -0.1887253), wk = 0.0034843 k( 174) = ( 0.1954655 0.0000000 -0.1954655), wk = 0.0034843 k( 175) = ( 0.2022057 0.0000000 -0.2022057), wk = 0.0034843 k( 176) = ( 0.2089459 -0.0000000 -0.2089459), wk = 0.0034843 k( 177) = ( 0.2156860 0.0000000 -0.2156860), wk = 0.0034843 k( 178) = ( 0.2224262 0.0000000 -0.2224262), wk = 0.0034843 k( 179) = ( 0.2291664 0.0000000 -0.2291664), wk = 0.0034843 k( 180) = ( 0.2359066 0.0000000 -0.2359066), wk = 0.0034843 k( 181) = ( 0.2426468 -0.0000000 -0.2426468), wk = 0.0034843 k( 182) = ( 0.2493870 0.0000000 -0.2493870), wk = 0.0034843 k( 183) = ( 0.2561272 -0.0000000 -0.2561272), wk = 0.0034843 k( 184) = ( 0.2628674 -0.0000000 -0.2628674), wk = 0.0034843 k( 185) = ( 0.2696076 0.0000000 -0.2696076), wk = 0.0034843 k( 186) = ( 0.2763478 -0.0000000 -0.2763478), wk = 0.0034843 k( 187) = ( 0.2830879 0.0000000 -0.2830879), wk = 0.0034843 k( 188) = ( 0.2898281 0.0000000 -0.2898281), wk = 0.0034843 k( 189) = ( 0.2965683 -0.0000000 -0.2965683), wk = 0.0034843 k( 190) = ( 0.3033085 0.0000000 -0.3033085), wk = 0.0034843 k( 191) = ( 0.3100487 -0.0000000 -0.3100487), wk = 0.0034843 k( 192) = ( 0.3167889 -0.0000000 -0.3167889), wk = 0.0034843 k( 193) = ( 0.3235291 0.0000000 -0.3235291), wk = 0.0034843 k( 194) = ( 0.3302693 -0.0000000 -0.3302693), wk = 0.0034843 k( 195) = ( 0.3370095 -0.0000000 -0.3370095), wk = 0.0034843 k( 196) = ( 0.3437497 0.0000000 -0.3437497), wk = 0.0034843 k( 197) = ( 0.6562503 0.3437496 0.0000000), wk = 0.0034843 k( 198) = ( 0.6494569 0.3505431 -0.0000000), wk = 0.0034843 k( 199) = ( 0.6426634 0.3573366 -0.0000000), wk = 0.0034843 k( 200) = ( 0.6358699 0.3641301 -0.0000000), wk = 0.0034843 k( 201) = ( 0.6290764 0.3709236 -0.0000000), wk = 0.0034843 k( 202) = ( 0.6222829 0.3777171 -0.0000000), wk = 0.0034843 k( 203) = ( 0.6154894 0.3845106 -0.0000000), wk = 0.0034843 k( 204) = ( 0.6086959 0.3913041 -0.0000000), wk = 0.0034843 k( 205) = ( 0.6019024 0.3980976 -0.0000000), wk = 0.0034843 k( 206) = ( 0.5951089 0.4048911 -0.0000000), wk = 0.0034843 k( 207) = ( 0.5883154 0.4116846 -0.0000000), wk = 0.0034843 k( 208) = ( 0.5815219 0.4184781 -0.0000000), wk = 0.0034843 k( 209) = ( 0.5747284 0.4252716 -0.0000000), wk = 0.0034843 k( 210) = ( 0.5679349 0.4320651 -0.0000000), wk = 0.0034843 k( 211) = ( 0.5611414 0.4388586 -0.0000000), wk = 0.0034843 k( 212) = ( 0.5543480 0.4456520 -0.0000000), wk = 0.0034843 k( 213) = ( 0.5475545 0.4524455 0.0000000), wk = 0.0034843 k( 214) = ( 0.5407610 0.4592390 -0.0000000), wk = 0.0034843 k( 215) = ( 0.5339675 0.4660325 -0.0000000), wk = 0.0034843 k( 216) = ( 0.5271740 0.4728260 -0.0000000), wk = 0.0034843 k( 217) = ( 0.5203805 0.4796195 -0.0000000), wk = 0.0034843 k( 218) = ( 0.5135870 0.4864130 0.0000000), wk = 0.0034843 k( 219) = ( 0.5067935 0.4932065 -0.0000000), wk = 0.0034843 k( 220) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034843 k( 221) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034843 k( 222) = ( 0.5195313 0.5195313 0.0234374), wk = 0.0034843 k( 223) = ( 0.5390626 0.5390626 0.0468748), wk = 0.0034843 k( 224) = ( 0.5585939 0.5585939 0.0703122), wk = 0.0034843 k( 225) = ( 0.5781252 0.5781252 0.0937496), wk = 0.0034843 k( 226) = ( 0.5976565 0.5976565 0.1171871), wk = 0.0034843 k( 227) = ( 0.6171878 0.6171878 0.1406245), wk = 0.0034843 k( 228) = ( 0.6367191 0.6367191 0.1640619), wk = 0.0034843 k( 229) = ( 0.6562503 0.6562503 0.1874993), wk = 0.0034843 k( 230) = ( 0.6562503 0.6562503 0.1874993), wk = 0.0034843 k( 231) = ( 0.6523441 0.6523441 0.1953118), wk = 0.0034843 k( 232) = ( 0.6484378 0.6484378 0.2031243), wk = 0.0034843 k( 233) = ( 0.6445316 0.6445316 0.2109368), wk = 0.0034843 k( 234) = ( 0.6406253 0.6406253 0.2187494), wk = 0.0034843 k( 235) = ( 0.6367191 0.6367191 0.2265619), wk = 0.0034843 k( 236) = ( 0.6328128 0.6328128 0.2343744), wk = 0.0034843 k( 237) = ( 0.6289065 0.6289065 0.2421869), wk = 0.0034843 k( 238) = ( 0.6250003 0.6250003 0.2499994), wk = 0.0034843 k( 239) = ( 0.6210940 0.6210940 0.2578120), wk = 0.0034843 k( 240) = ( 0.6171878 0.6171878 0.2656245), wk = 0.0034843 k( 241) = ( 0.6132815 0.6132815 0.2734370), wk = 0.0034843 k( 242) = ( 0.6093753 0.6093753 0.2812495), wk = 0.0034843 k( 243) = ( 0.6054690 0.6054690 0.2890620), wk = 0.0034843 k( 244) = ( 0.6015627 0.6015627 0.2968745), wk = 0.0034843 k( 245) = ( 0.5976565 0.5976565 0.3046871), wk = 0.0034843 k( 246) = ( 0.5937502 0.5937502 0.3124996), wk = 0.0034843 k( 247) = ( 0.5898440 0.5898440 0.3203121), wk = 0.0034843 k( 248) = ( 0.5859377 0.5859377 0.3281246), wk = 0.0034843 k( 249) = ( 0.5820314 0.5820314 0.3359371), wk = 0.0034843 k( 250) = ( 0.5781252 0.5781252 0.3437496), wk = 0.0034843 k( 251) = ( 0.5742189 0.5742189 0.3515622), wk = 0.0034843 k( 252) = ( 0.5703127 0.5703127 0.3593747), wk = 0.0034843 k( 253) = ( 0.5664064 0.5664064 0.3671872), wk = 0.0034843 k( 254) = ( 0.5625001 0.5625001 0.3749997), wk = 0.0034843 k( 255) = ( 0.5585939 0.5585939 0.3828122), wk = 0.0034843 k( 256) = ( 0.5546876 0.5546876 0.3906247), wk = 0.0034843 k( 257) = ( 0.5507814 0.5507814 0.3984373), wk = 0.0034843 k( 258) = ( 0.5468751 0.5468751 0.4062498), wk = 0.0034843 k( 259) = ( 0.5429688 0.5429688 0.4140623), wk = 0.0034843 k( 260) = ( 0.5390626 0.5390626 0.4218748), wk = 0.0034843 k( 261) = ( 0.5351563 0.5351563 0.4296873), wk = 0.0034843 k( 262) = ( 0.5312501 0.5312501 0.4374999), wk = 0.0034843 k( 263) = ( 0.5273438 0.5273438 0.4453124), wk = 0.0034843 k( 264) = ( 0.5234376 0.5234376 0.4531249), wk = 0.0034843 k( 265) = ( 0.5195313 0.5195313 0.4609374), wk = 0.0034843 k( 266) = ( 0.5156250 0.5156250 0.4687499), wk = 0.0034843 k( 267) = ( 0.5117188 0.5117188 0.4765624), wk = 0.0034843 k( 268) = ( 0.5078125 0.5078125 0.4843750), wk = 0.0034843 k( 269) = ( 0.5039063 0.5039063 0.4921875), wk = 0.0034843 k( 270) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 k( 271) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034843 k( 272) = ( 0.5195313 0.0214843 0.0214843), wk = 0.0034843 k( 273) = ( 0.5390626 0.0429687 0.0429687), wk = 0.0034843 k( 274) = ( 0.5585939 0.0644531 0.0644531), wk = 0.0034843 k( 275) = ( 0.5781252 0.0859374 0.0859374), wk = 0.0034843 k( 276) = ( 0.5976565 0.1074218 0.1074218), wk = 0.0034843 k( 277) = ( 0.6171878 0.1289061 0.1289061), wk = 0.0034843 k( 278) = ( 0.6367191 0.1503905 0.1503905), wk = 0.0034843 k( 279) = ( 0.6562503 0.1718748 0.1718748), wk = 0.0034843 k( 280) = ( 0.6757817 0.1933592 0.1933592), wk = 0.0034843 k( 281) = ( 0.6953129 0.2148435 0.2148435), wk = 0.0034843 k( 282) = ( 0.7148442 0.2363279 0.2363279), wk = 0.0034843 k( 283) = ( 0.7343755 0.2578122 0.2578122), wk = 0.0034843 k( 284) = ( 0.7539068 0.2792966 0.2792966), wk = 0.0034843 k( 285) = ( 0.7734381 0.3007809 0.3007809), wk = 0.0034843 k( 286) = ( 0.7929694 0.3222653 0.3222653), wk = 0.0034843 k( 287) = ( 0.8125007 0.3437497 0.3437496), wk = 0.0034843 Dense grid: 47939 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 31893 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 236, 36) NL pseudopotentials 0.24 Mb ( 118, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1332) G-vector shells 0.01 Mb ( 1061) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 236, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) The potential is recalculated from file : ./AgSbTe2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.4 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.2 secs Computing kpt #: 6 total cpu time spent up to now is 5.6 secs Computing kpt #: 7 total cpu time spent up to now is 6.0 secs Computing kpt #: 8 total cpu time spent up to now is 6.4 secs Computing kpt #: 9 total cpu time spent up to now is 6.9 secs Computing kpt #: 10 total cpu time spent up to now is 7.3 secs Computing kpt #: 11 total cpu time spent up to now is 7.7 secs Computing kpt #: 12 total cpu time spent up to now is 8.2 secs Computing kpt #: 13 total cpu time spent up to now is 8.6 secs Computing kpt #: 14 total cpu time spent up to now is 9.1 secs Computing kpt #: 15 total cpu time spent up to now is 9.5 secs Computing kpt #: 16 total cpu time spent up to now is 9.9 secs Computing kpt #: 17 total cpu time spent up to now is 10.3 secs Computing kpt #: 18 total cpu time spent up to now is 10.8 secs Computing kpt #: 19 total cpu time spent up to now is 11.2 secs Computing kpt #: 20 total cpu time spent up to now is 11.7 secs Computing kpt #: 21 total cpu time spent up to now is 12.1 secs Computing kpt #: 22 total cpu time spent up to now is 12.5 secs Computing kpt #: 23 total cpu time spent up to now is 13.0 secs Computing kpt #: 24 total cpu time spent up to now is 13.4 secs Computing kpt #: 25 total cpu time spent up to now is 13.9 secs Computing kpt #: 26 total cpu time spent up to now is 14.3 secs Computing kpt #: 27 total cpu time spent up to now is 14.8 secs Computing kpt #: 28 total cpu time spent up to now is 15.3 secs Computing kpt #: 29 total cpu time spent up to now is 15.8 secs Computing kpt #: 30 total cpu time spent up to now is 16.2 secs Computing kpt #: 31 total cpu time spent up to now is 16.7 secs Computing kpt #: 32 total cpu time spent up to now is 17.1 secs Computing kpt #: 33 total cpu time spent up to now is 17.6 secs Computing kpt #: 34 total cpu time spent up to now is 18.0 secs Computing kpt #: 35 total cpu time spent up to now is 18.5 secs Computing kpt #: 36 total cpu time spent up to now is 18.9 secs Computing kpt #: 37 total cpu time spent up to now is 19.4 secs Computing kpt #: 38 total cpu time spent up to now is 19.8 secs Computing kpt #: 39 total cpu time spent up to now is 20.3 secs Computing kpt #: 40 total cpu time spent up to now is 20.7 secs Computing kpt #: 41 total cpu time spent up to now is 21.1 secs Computing kpt #: 42 total cpu time spent up to now is 21.6 secs Computing kpt #: 43 total cpu time spent up to now is 22.0 secs Computing kpt #: 44 total cpu time spent up to now is 22.4 secs Computing kpt #: 45 total cpu time spent up to now is 22.8 secs Computing kpt #: 46 total cpu time spent up to now is 23.3 secs Computing kpt #: 47 total cpu time spent up to now is 23.7 secs Computing kpt #: 48 total cpu time spent up to now is 24.1 secs Computing kpt #: 49 total cpu time spent up to now is 24.6 secs Computing kpt #: 50 total cpu time spent up to now is 25.0 secs Computing kpt #: 51 total cpu time spent up to now is 25.5 secs Computing kpt #: 52 total cpu time spent up to now is 25.9 secs Computing kpt #: 53 total cpu time spent up to now is 26.4 secs Computing kpt #: 54 total cpu time spent up to now is 26.9 secs Computing kpt #: 55 total cpu time spent up to now is 27.3 secs Computing kpt #: 56 total cpu time spent up to now is 27.8 secs Computing kpt #: 57 total cpu time spent up to now is 28.3 secs Computing kpt #: 58 total cpu time spent up to now is 28.8 secs Computing kpt #: 59 total cpu time spent up to now is 29.3 secs Computing kpt #: 60 total cpu time spent up to now is 29.8 secs Computing kpt #: 61 total cpu time spent up to now is 30.2 secs Computing kpt #: 62 total cpu time spent up to now is 30.7 secs Computing kpt #: 63 total cpu time spent up to now is 31.2 secs Computing kpt #: 64 total cpu time spent up to now is 31.6 secs Computing kpt #: 65 total cpu time spent up to now is 32.1 secs Computing kpt #: 66 total cpu time spent up to now is 32.5 secs Computing kpt #: 67 total cpu time spent up to now is 32.9 secs Computing kpt #: 68 total cpu time spent up to now is 33.4 secs Computing kpt #: 69 total cpu time spent up to now is 33.8 secs Computing kpt #: 70 total cpu time spent up to now is 34.3 secs Computing kpt #: 71 total cpu time spent up to now is 34.7 secs Computing kpt #: 72 total cpu time spent up to now is 35.2 secs Computing kpt #: 73 total cpu time spent up to now is 35.6 secs Computing kpt #: 74 total cpu time spent up to now is 36.1 secs Computing kpt #: 75 total cpu time spent up to now is 36.6 secs Computing kpt #: 76 total cpu time spent up to now is 37.0 secs Computing kpt #: 77 total cpu time spent up to now is 37.6 secs Computing kpt #: 78 total cpu time spent up to now is 38.1 secs Computing kpt #: 79 total cpu time spent up to now is 38.7 secs Computing kpt #: 80 total cpu time spent up to now is 39.2 secs Computing kpt #: 81 total cpu time spent up to now is 39.8 secs Computing kpt #: 82 total cpu time spent up to now is 40.3 secs Computing kpt #: 83 total cpu time spent up to now is 40.8 secs Computing kpt #: 84 total cpu time spent up to now is 41.3 secs Computing kpt #: 85 total cpu time spent up to now is 41.8 secs Computing kpt #: 86 total cpu time spent up to now is 42.2 secs Computing kpt #: 87 total cpu time spent up to now is 42.7 secs Computing kpt #: 88 total cpu time spent up to now is 43.2 secs Computing kpt #: 89 total cpu time spent up to now is 43.6 secs Computing kpt #: 90 total cpu time spent up to now is 44.1 secs Computing kpt #: 91 total cpu time spent up to now is 44.6 secs Computing kpt #: 92 total cpu time spent up to now is 45.0 secs Computing kpt #: 93 total cpu time spent up to now is 45.5 secs Computing kpt #: 94 total cpu time spent up to now is 45.9 secs Computing kpt #: 95 total cpu time spent up to now is 46.4 secs Computing kpt #: 96 total cpu time spent up to now is 46.8 secs Computing kpt #: 97 total cpu time spent up to now is 47.3 secs Computing kpt #: 98 total cpu time spent up to now is 47.8 secs Computing kpt #: 99 total cpu time spent up to now is 48.4 secs Computing kpt #: 100 total cpu time spent up to now is 48.8 secs Computing kpt #: 101 total cpu time spent up to now is 49.3 secs Computing kpt #: 102 total cpu time spent up to now is 49.7 secs Computing kpt #: 103 total cpu time spent up to now is 50.2 secs Computing kpt #: 104 total cpu time spent up to now is 50.6 secs Computing kpt #: 105 total cpu time spent up to now is 51.0 secs Computing kpt #: 106 total cpu time spent up to now is 51.5 secs Computing kpt #: 107 total cpu time spent up to now is 51.9 secs Computing kpt #: 108 total cpu time spent up to now is 52.3 secs Computing kpt #: 109 total cpu time spent up to now is 52.8 secs Computing kpt #: 110 total cpu time spent up to now is 53.2 secs Computing kpt #: 111 total cpu time spent up to now is 53.7 secs Computing kpt #: 112 total cpu time spent up to now is 54.1 secs Computing kpt #: 113 total cpu time spent up to now is 54.6 secs Computing kpt #: 114 total cpu time spent up to now is 55.1 secs Computing kpt #: 115 total cpu time spent up to now is 55.6 secs Computing kpt #: 116 total cpu time spent up to now is 56.2 secs Computing kpt #: 117 total cpu time spent up to now is 56.7 secs Computing kpt #: 118 total cpu time spent up to now is 57.2 secs Computing kpt #: 119 total cpu time spent up to now is 57.8 secs Computing kpt #: 120 total cpu time spent up to now is 58.4 secs Computing kpt #: 121 total cpu time spent up to now is 58.9 secs Computing kpt #: 122 total cpu time spent up to now is 59.5 secs Computing kpt #: 123 total cpu time spent up to now is 60.1 secs Computing kpt #: 124 total cpu time spent up to now is 60.6 secs Computing kpt #: 125 total cpu time spent up to now is 61.1 secs Computing kpt #: 126 total cpu time spent up to now is 61.6 secs Computing kpt #: 127 total cpu time spent up to now is 62.2 secs Computing kpt #: 128 total cpu time spent up to now is 62.6 secs Computing kpt #: 129 total cpu time spent up to now is 63.1 secs Computing kpt #: 130 total cpu time spent up to now is 63.5 secs Computing kpt #: 131 total cpu time spent up to now is 64.0 secs Computing kpt #: 132 total cpu time spent up to now is 64.4 secs Computing kpt #: 133 total cpu time spent up to now is 64.9 secs Computing kpt #: 134 total cpu time spent up to now is 65.3 secs Computing kpt #: 135 total cpu time spent up to now is 65.7 secs Computing kpt #: 136 total cpu time spent up to now is 66.1 secs Computing kpt #: 137 total cpu time spent up to now is 66.5 secs Computing kpt #: 138 total cpu time spent up to now is 66.9 secs Computing kpt #: 139 total cpu time spent up to now is 67.3 secs Computing kpt #: 140 total cpu time spent up to now is 67.7 secs Computing kpt #: 141 total cpu time spent up to now is 68.1 secs Computing kpt #: 142 total cpu time spent up to now is 68.5 secs Computing kpt #: 143 total cpu time spent up to now is 68.9 secs Computing kpt #: 144 total cpu time spent up to now is 69.3 secs Computing kpt #: 145 total cpu time spent up to now is 69.7 secs Computing kpt #: 146 total cpu time spent up to now is 70.1 secs Computing kpt #: 147 total cpu time spent up to now is 70.5 secs Computing kpt #: 148 total cpu time spent up to now is 70.9 secs Computing kpt #: 149 total cpu time spent up to now is 71.3 secs Computing kpt #: 150 total cpu time spent up to now is 71.7 secs Computing kpt #: 151 total cpu time spent up to now is 72.1 secs Computing kpt #: 152 total cpu time spent up to now is 72.6 secs Computing kpt #: 153 total cpu time spent up to now is 73.1 secs Computing kpt #: 154 total cpu time spent up to now is 73.5 secs Computing kpt #: 155 total cpu time spent up to now is 73.9 secs Computing kpt #: 156 total cpu time spent up to now is 74.3 secs Computing kpt #: 157 total cpu time spent up to now is 74.8 secs Computing kpt #: 158 total cpu time spent up to now is 75.2 secs Computing kpt #: 159 total cpu time spent up to now is 75.7 secs Computing kpt #: 160 total cpu time spent up to now is 76.1 secs Computing kpt #: 161 total cpu time spent up to now is 76.6 secs Computing kpt #: 162 total cpu time spent up to now is 77.0 secs Computing kpt #: 163 total cpu time spent up to now is 77.5 secs Computing kpt #: 164 total cpu time spent up to now is 77.9 secs Computing kpt #: 165 total cpu time spent up to now is 78.3 secs Computing kpt #: 166 total cpu time spent up to now is 78.7 secs Computing kpt #: 167 total cpu time spent up to now is 79.2 secs Computing kpt #: 168 total cpu time spent up to now is 79.6 secs Computing kpt #: 169 total cpu time spent up to now is 80.0 secs Computing kpt #: 170 total cpu time spent up to now is 80.4 secs Computing kpt #: 171 total cpu time spent up to now is 80.8 secs Computing kpt #: 172 total cpu time spent up to now is 81.2 secs Computing kpt #: 173 total cpu time spent up to now is 81.7 secs Computing kpt #: 174 total cpu time spent up to now is 82.1 secs Computing kpt #: 175 total cpu time spent up to now is 82.5 secs Computing kpt #: 176 total cpu time spent up to now is 82.9 secs Computing kpt #: 177 total cpu time spent up to now is 83.3 secs Computing kpt #: 178 total cpu time spent up to now is 83.7 secs Computing kpt #: 179 total cpu time spent up to now is 84.1 secs Computing kpt #: 180 total cpu time spent up to now is 84.5 secs Computing kpt #: 181 total cpu time spent up to now is 84.9 secs Computing kpt #: 182 total cpu time spent up to now is 85.4 secs Computing kpt #: 183 total cpu time spent up to now is 85.8 secs Computing kpt #: 184 total cpu time spent up to now is 86.2 secs Computing kpt #: 185 total cpu time spent up to now is 86.6 secs Computing kpt #: 186 total cpu time spent up to now is 87.0 secs Computing kpt #: 187 total cpu time spent up to now is 87.5 secs Computing kpt #: 188 total cpu time spent up to now is 87.9 secs Computing kpt #: 189 total cpu time spent up to now is 88.3 secs Computing kpt #: 190 total cpu time spent up to now is 88.8 secs Computing kpt #: 191 total cpu time spent up to now is 89.2 secs Computing kpt #: 192 total cpu time spent up to now is 89.6 secs Computing kpt #: 193 total cpu time spent up to now is 90.1 secs Computing kpt #: 194 total cpu time spent up to now is 90.5 secs Computing kpt #: 195 total cpu time spent up to now is 90.9 secs Computing kpt #: 196 total cpu time spent up to now is 91.4 secs Computing kpt #: 197 total cpu time spent up to now is 91.8 secs Computing kpt #: 198 total cpu time spent up to now is 92.3 secs Computing kpt #: 199 total cpu time spent up to now is 92.8 secs Computing kpt #: 200 total cpu time spent up to now is 93.2 secs Computing kpt #: 201 total cpu time spent up to now is 93.7 secs Computing kpt #: 202 total cpu time spent up to now is 94.2 secs Computing kpt #: 203 total cpu time spent up to now is 94.6 secs Computing kpt #: 204 total cpu time spent up to now is 95.0 secs Computing kpt #: 205 total cpu time spent up to now is 95.5 secs Computing kpt #: 206 total cpu time spent up to now is 95.9 secs Computing kpt #: 207 total cpu time spent up to now is 96.3 secs Computing kpt #: 208 total cpu time spent up to now is 96.7 secs Computing kpt #: 209 total cpu time spent up to now is 97.2 secs Computing kpt #: 210 total cpu time spent up to now is 97.6 secs Computing kpt #: 211 total cpu time spent up to now is 98.0 secs Computing kpt #: 212 total cpu time spent up to now is 98.4 secs Computing kpt #: 213 total cpu time spent up to now is 98.8 secs Computing kpt #: 214 total cpu time spent up to now is 99.2 secs Computing kpt #: 215 total cpu time spent up to now is 99.6 secs Computing kpt #: 216 total cpu time spent up to now is 100.0 secs Computing kpt #: 217 total cpu time spent up to now is 100.4 secs Computing kpt #: 218 total cpu time spent up to now is 100.9 secs Computing kpt #: 219 total cpu time spent up to now is 101.3 secs Computing kpt #: 220 total cpu time spent up to now is 101.7 secs Computing kpt #: 221 total cpu time spent up to now is 102.1 secs Computing kpt #: 222 total cpu time spent up to now is 102.5 secs Computing kpt #: 223 total cpu time spent up to now is 102.9 secs Computing kpt #: 224 total cpu time spent up to now is 103.3 secs Computing kpt #: 225 total cpu time spent up to now is 103.7 secs Computing kpt #: 226 total cpu time spent up to now is 104.1 secs Computing kpt #: 227 total cpu time spent up to now is 104.6 secs Computing kpt #: 228 total cpu time spent up to now is 105.0 secs Computing kpt #: 229 total cpu time spent up to now is 105.4 secs Computing kpt #: 230 total cpu time spent up to now is 105.8 secs Computing kpt #: 231 total cpu time spent up to now is 106.2 secs Computing kpt #: 232 total cpu time spent up to now is 106.7 secs Computing kpt #: 233 total cpu time spent up to now is 107.1 secs Computing kpt #: 234 total cpu time spent up to now is 107.6 secs Computing kpt #: 235 total cpu time spent up to now is 108.0 secs Computing kpt #: 236 total cpu time spent up to now is 108.4 secs Computing kpt #: 237 total cpu time spent up to now is 108.8 secs Computing kpt #: 238 total cpu time spent up to now is 109.2 secs Computing kpt #: 239 total cpu time spent up to now is 109.6 secs Computing kpt #: 240 total cpu time spent up to now is 110.0 secs Computing kpt #: 241 total cpu time spent up to now is 110.5 secs Computing kpt #: 242 total cpu time spent up to now is 110.9 secs Computing kpt #: 243 total cpu time spent up to now is 111.3 secs Computing kpt #: 244 total cpu time spent up to now is 111.7 secs Computing kpt #: 245 total cpu time spent up to now is 112.2 secs Computing kpt #: 246 total cpu time spent up to now is 112.6 secs Computing kpt #: 247 total cpu time spent up to now is 113.0 secs Computing kpt #: 248 total cpu time spent up to now is 113.5 secs Computing kpt #: 249 total cpu time spent up to now is 113.9 secs Computing kpt #: 250 total cpu time spent up to now is 114.4 secs Computing kpt #: 251 total cpu time spent up to now is 114.8 secs Computing kpt #: 252 total cpu time spent up to now is 115.2 secs Computing kpt #: 253 total cpu time spent up to now is 115.7 secs Computing kpt #: 254 total cpu time spent up to now is 116.1 secs Computing kpt #: 255 total cpu time spent up to now is 116.5 secs Computing kpt #: 256 total cpu time spent up to now is 116.9 secs Computing kpt #: 257 total cpu time spent up to now is 117.4 secs Computing kpt #: 258 total cpu time spent up to now is 117.8 secs Computing kpt #: 259 total cpu time spent up to now is 118.2 secs Computing kpt #: 260 total cpu time spent up to now is 118.7 secs Computing kpt #: 261 total cpu time spent up to now is 119.1 secs Computing kpt #: 262 total cpu time spent up to now is 119.5 secs Computing kpt #: 263 total cpu time spent up to now is 120.0 secs Computing kpt #: 264 total cpu time spent up to now is 120.5 secs Computing kpt #: 265 total cpu time spent up to now is 121.0 secs Computing kpt #: 266 total cpu time spent up to now is 121.5 secs Computing kpt #: 267 total cpu time spent up to now is 122.1 secs Computing kpt #: 268 total cpu time spent up to now is 122.6 secs Computing kpt #: 269 total cpu time spent up to now is 123.2 secs Computing kpt #: 270 total cpu time spent up to now is 123.8 secs Computing kpt #: 271 total cpu time spent up to now is 124.2 secs Computing kpt #: 272 total cpu time spent up to now is 124.6 secs Computing kpt #: 273 total cpu time spent up to now is 125.0 secs Computing kpt #: 274 total cpu time spent up to now is 125.5 secs Computing kpt #: 275 total cpu time spent up to now is 125.9 secs Computing kpt #: 276 total cpu time spent up to now is 126.4 secs Computing kpt #: 277 total cpu time spent up to now is 126.8 secs Computing kpt #: 278 total cpu time spent up to now is 127.2 secs Computing kpt #: 279 total cpu time spent up to now is 127.7 secs Computing kpt #: 280 total cpu time spent up to now is 128.1 secs Computing kpt #: 281 total cpu time spent up to now is 128.5 secs Computing kpt #: 282 total cpu time spent up to now is 129.0 secs Computing kpt #: 283 total cpu time spent up to now is 129.4 secs Computing kpt #: 284 total cpu time spent up to now is 129.8 secs Computing kpt #: 285 total cpu time spent up to now is 130.2 secs Computing kpt #: 286 total cpu time spent up to now is 130.7 secs Computing kpt #: 287 total cpu time spent up to now is 131.1 secs ethr = 3.57E-08, avg # of iterations = 17.3 total cpu time spent up to now is 131.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -5.6121 -5.6121 -3.7997 -3.7997 -0.7799 -0.7799 2.8754 2.8754 2.9381 2.9381 3.3260 3.3260 3.6155 3.6155 3.6778 3.6778 5.0079 5.0079 5.2264 5.2264 5.7917 5.7917 5.9952 5.9952 6.5979 6.5979 7.0406 7.0406 7.9347 7.9347 8.5787 8.5787 8.8235 8.8235 11.0007 11.0007 k = 0.0116-0.0175-0.0107 ( 3989 PWs) bands (ev): -5.6108 -5.6108 -3.7992 -3.7992 -0.7797 -0.7797 2.8752 2.8752 2.9377 2.9377 3.3254 3.3254 3.6148 3.6148 3.6774 3.6774 4.9801 4.9801 5.2364 5.2364 5.8058 5.8058 5.9986 5.9986 6.5905 6.5905 7.0246 7.0246 7.9477 7.9477 8.5860 8.5860 8.8222 8.8222 11.0115 11.0115 k = 0.0233-0.0351-0.0215 ( 3977 PWs) bands (ev): -5.6071 -5.6071 -3.7978 -3.7978 -0.7791 -0.7791 2.8743 2.8743 2.9365 2.9365 3.3238 3.3238 3.6129 3.6129 3.6762 3.6762 4.9123 4.9123 5.2540 5.2540 5.8408 5.8408 6.0121 6.0121 6.5681 6.5681 6.9820 6.9820 7.9815 7.9815 8.6075 8.6075 8.8196 8.8196 11.0432 11.0432 k = 0.0349-0.0526-0.0322 ( 3964 PWs) bands (ev): -5.6009 -5.6009 -3.7953 -3.7953 -0.7783 -0.7783 2.8728 2.8728 2.9346 2.9346 3.3211 3.3211 3.6095 3.6095 3.6743 3.6743 4.8250 4.8250 5.2671 5.2671 5.8763 5.8763 6.0448 6.0448 6.5316 6.5316 6.9252 6.9252 8.0243 8.0243 8.6414 8.6414 8.8205 8.8205 11.0941 11.0941 k = 0.0465-0.0701-0.0429 ( 3955 PWs) bands (ev): -5.5922 -5.5922 -3.7919 -3.7919 -0.7771 -0.7771 2.8705 2.8705 2.9320 2.9320 3.3172 3.3172 3.6045 3.6045 3.6718 3.6718 4.7294 4.7294 5.2734 5.2734 5.8948 5.8948 6.0962 6.0962 6.4882 6.4882 6.8662 6.8662 8.0642 8.0642 8.6822 8.6822 8.8338 8.8338 11.1616 11.1616 k = 0.0581-0.0877-0.0537 ( 3956 PWs) bands (ev): -5.5811 -5.5811 -3.7876 -3.7876 -0.7759 -0.7759 2.8672 2.8672 2.9289 2.9289 3.3123 3.3123 3.5974 3.5974 3.6689 3.6689 4.6311 4.6311 5.2736 5.2736 5.8973 5.8973 6.1327 6.1327 6.4644 6.4644 6.8122 6.8122 8.0922 8.0922 8.7205 8.7205 8.8719 8.8719 11.2421 11.2421 k = 0.0698-0.1052-0.0644 ( 3968 PWs) bands (ev): -5.5675 -5.5675 -3.7823 -3.7823 -0.7747 -0.7747 2.8626 2.8626 2.9254 2.9254 3.3061 3.3061 3.5880 3.5880 3.6658 3.6658 4.5337 4.5337 5.2692 5.2692 5.8881 5.8881 6.1088 6.1088 6.5003 6.5003 6.7657 6.7657 8.1038 8.1038 8.7535 8.7535 8.9385 8.9385 11.3312 11.3312 k = 0.0814-0.1227-0.0751 ( 3974 PWs) bands (ev): -5.5514 -5.5514 -3.7761 -3.7761 -0.7737 -0.7737 2.8566 2.8566 2.9218 2.9218 3.2987 3.2987 3.5762 3.5762 3.6627 3.6627 4.4395 4.4395 5.2608 5.2608 5.8629 5.8629 6.0382 6.0382 6.5836 6.5836 6.7298 6.7298 8.0986 8.0986 8.7884 8.7884 9.0246 9.0246 11.4233 11.4233 k = 0.0930-0.1402-0.0859 ( 3976 PWs) bands (ev): -5.5329 -5.5329 -3.7690 -3.7690 -0.7731 -0.7731 2.8490 2.8490 2.9183 2.9183 3.2898 3.2898 3.5616 3.5616 3.6596 3.6596 4.3504 4.3504 5.2488 5.2488 5.8033 5.8033 5.9716 5.9716 6.6426 6.6426 6.7446 6.7446 8.0798 8.0798 8.8302 8.8302 9.1207 9.1207 11.5110 11.5110 k = 0.1047-0.1578-0.0966 ( 3975 PWs) bands (ev): -5.5120 -5.5120 -3.7610 -3.7610 -0.7732 -0.7732 2.8396 2.8396 2.9149 2.9149 3.2793 3.2793 3.5444 3.5444 3.6567 3.6567 4.2675 4.2675 5.2332 5.2332 5.7003 5.7003 5.9349 5.9349 6.6225 6.6225 6.8482 6.8482 8.0519 8.0519 8.8799 8.8799 9.2205 9.2205 11.5847 11.5847 k = 0.1163-0.1753-0.1073 ( 3976 PWs) bands (ev): -5.4887 -5.4887 -3.7522 -3.7522 -0.7743 -0.7743 2.8285 2.8285 2.9117 2.9117 3.2666 3.2666 3.5247 3.5247 3.6538 3.6538 4.1919 4.1919 5.2132 5.2132 5.5757 5.5757 5.9146 5.9146 6.5880 6.5880 6.9672 6.9672 8.0209 8.0209 8.9365 8.9365 9.3195 9.3195 11.6333 11.6333 k = 0.1279-0.1928-0.1181 ( 3978 PWs) bands (ev): -5.4631 -5.4631 -3.7427 -3.7427 -0.7766 -0.7766 2.8159 2.8159 2.9085 2.9085 3.2514 3.2514 3.5031 3.5031 3.6510 3.6510 4.1241 4.1241 5.1866 5.1866 5.4467 5.4467 5.8999 5.8999 6.5514 6.5514 7.0823 7.0823 7.9932 7.9932 8.9984 8.9984 9.4139 9.4139 11.6488 11.6488 k = 0.1395-0.2104-0.1288 ( 3975 PWs) bands (ev): -5.4350 -5.4350 -3.7323 -3.7323 -0.7805 -0.7805 2.8019 2.8019 2.9054 2.9054 3.2331 3.2331 3.4804 3.4804 3.6481 3.6481 4.0644 4.0644 5.1455 5.1455 5.3275 5.3275 5.8873 5.8873 6.5143 6.5143 7.1841 7.1841 7.9770 7.9770 9.0643 9.0643 9.5000 9.5000 11.6322 11.6322 k = 0.1512-0.2279-0.1396 ( 3979 PWs) bands (ev): -5.4047 -5.4047 -3.7213 -3.7213 -0.7863 -0.7863 2.7870 2.7870 2.9021 2.9021 3.2112 3.2112 3.4576 3.4576 3.6452 3.6452 4.0123 4.0123 5.0716 5.0716 5.2400 5.2400 5.8753 5.8753 6.4772 6.4772 7.2624 7.2624 7.9823 7.9823 9.1327 9.1327 9.5741 9.5741 11.5938 11.5938 k = 0.1628-0.2454-0.1503 ( 3975 PWs) bands (ev): -5.3721 -5.3721 -3.7096 -3.7096 -0.7943 -0.7943 2.7715 2.7715 2.8986 2.8986 3.1856 3.1856 3.4355 3.4355 3.6420 3.6420 3.9673 3.9673 4.9625 4.9625 5.1890 5.1890 5.8634 5.8634 6.4402 6.4402 7.3082 7.3082 8.0175 8.0175 9.2024 9.2024 9.6327 9.6327 11.5478 11.5478 k = 0.1744-0.2630-0.1610 ( 3974 PWs) bands (ev): -5.3372 -5.3372 -3.6974 -3.6974 -0.8049 -0.8049 2.7557 2.7557 2.8946 2.8946 3.1564 3.1564 3.4146 3.4146 3.6387 3.6387 3.9283 3.9283 4.8404 4.8404 5.1542 5.1542 5.8511 5.8511 6.4035 6.4035 7.3199 7.3199 8.0837 8.0837 9.2718 9.2718 9.6729 9.6729 11.5071 11.5071 k = 0.1860-0.2805-0.1718 ( 3974 PWs) bands (ev): -5.3001 -5.3001 -3.6847 -3.6847 -0.8182 -0.8182 2.7402 2.7402 2.8902 2.8902 3.1246 3.1246 3.3947 3.3947 3.6351 3.6351 3.8942 3.8942 4.7182 4.7182 5.1248 5.1248 5.8380 5.8380 6.3672 6.3672 7.3041 7.3041 8.1731 8.1731 9.3389 9.3389 9.6938 9.6938 11.4812 11.4812 k = 0.1977-0.2980-0.1825 ( 3975 PWs) bands (ev): -5.2609 -5.2609 -3.6716 -3.6716 -0.8347 -0.8347 2.7252 2.7252 2.8851 2.8851 3.0911 3.0911 3.3752 3.3752 3.6311 3.6311 3.8639 3.8639 4.6014 4.6014 5.0974 5.0974 5.8240 5.8240 6.3315 6.3315 7.2699 7.2699 8.2742 8.2742 9.4001 9.4001 9.6990 9.6990 11.4756 11.4756 k = 0.2093-0.3155-0.1932 ( 3973 PWs) bands (ev): -5.2195 -5.2195 -3.6582 -3.6582 -0.8545 -0.8545 2.7110 2.7110 2.8791 2.8791 3.0571 3.0571 3.3549 3.3549 3.6269 3.6269 3.8364 3.8364 4.4929 4.4929 5.0709 5.0709 5.8087 5.8087 6.2966 6.2966 7.2243 7.2243 8.3765 8.3765 9.4488 9.4488 9.6991 9.6991 11.4920 11.4920 k = 0.2209-0.3331-0.2040 ( 3968 PWs) bands (ev): -5.1761 -5.1761 -3.6446 -3.6446 -0.8778 -0.8778 2.6978 2.6978 2.8721 2.8721 3.0236 3.0236 3.3327 3.3327 3.6225 3.6225 3.8109 3.8109 4.3952 4.3952 5.0450 5.0450 5.7921 5.7921 6.2624 6.2624 7.1717 7.1717 8.4695 8.4695 9.4760 9.4760 9.7114 9.7114 11.5286 11.5286 k = 0.2326-0.3506-0.2147 ( 3966 PWs) bands (ev): -5.1306 -5.1306 -3.6309 -3.6309 -0.9046 -0.9046 2.6855 2.6855 2.8637 2.8637 2.9915 2.9915 3.3075 3.3075 3.6181 3.6181 3.7872 3.7872 4.3101 4.3101 5.0198 5.0198 5.7739 5.7739 6.2291 6.2291 7.1149 7.1149 8.5419 8.5419 9.4838 9.4838 9.7464 9.7464 11.5820 11.5820 k = 0.2442-0.3681-0.2254 ( 3965 PWs) bands (ev): -5.0833 -5.0833 -3.6174 -3.6174 -0.9351 -0.9351 2.6733 2.6733 2.8534 2.8534 2.9618 2.9618 3.2788 3.2788 3.6139 3.6139 3.7653 3.7653 4.2385 4.2385 4.9952 4.9952 5.7542 5.7542 6.1967 6.1967 7.0553 7.0553 8.5815 8.5815 9.4928 9.4928 9.7983 9.7983 11.6479 11.6479 k = 0.2558-0.3857-0.2362 ( 3956 PWs) bands (ev): -5.0340 -5.0340 -3.6040 -3.6040 -0.9690 -0.9690 2.6605 2.6605 2.8401 2.8401 2.9352 2.9352 3.2475 3.2475 3.6104 3.6104 3.7456 3.7456 4.1807 4.1807 4.9712 4.9712 5.7327 5.7327 6.1651 6.1651 6.9939 6.9939 8.5796 8.5796 9.5230 9.5230 9.8583 9.8583 11.7211 11.7211 k = 0.2674-0.4032-0.2469 ( 3956 PWs) bands (ev): -4.9829 -4.9829 -3.5912 -3.5912 -1.0063 -1.0063 2.6454 2.6454 2.8228 2.8228 2.9125 2.9125 3.2160 3.2160 3.6082 3.6082 3.7284 3.7284 4.1355 4.1355 4.9481 4.9481 5.7097 5.7097 6.1342 6.1342 6.9310 6.9310 8.5374 8.5374 9.5801 9.5801 9.9221 9.9221 11.7888 11.7888 k = 0.2791-0.4207-0.2576 ( 3956 PWs) bands (ev): -4.9302 -4.9302 -3.5789 -3.5789 -1.0467 -1.0467 2.6260 2.6260 2.8006 2.8006 2.8940 2.8940 3.1883 3.1883 3.6075 3.6075 3.7141 3.7141 4.1012 4.1012 4.9259 4.9259 5.6852 5.6852 6.1039 6.1039 6.8669 6.8669 8.4642 8.4642 9.6583 9.6583 9.9879 9.9879 11.8015 11.8015 k = 0.2907-0.4383-0.2684 ( 3959 PWs) bands (ev): -4.8758 -4.8758 -3.5675 -3.5675 -1.0899 -1.0899 2.5997 2.5997 2.7739 2.7739 2.8793 2.8793 3.1689 3.1689 3.6087 3.6087 3.7025 3.7025 4.0758 4.0758 4.9046 4.9046 5.6593 5.6593 6.0740 6.0740 6.8014 6.8014 8.3712 8.3712 9.7482 9.7482 10.0558 10.0558 11.7802 11.7802 k = 0.3023-0.4558-0.2791 ( 3973 PWs) bands (ev): -4.8200 -4.8200 -3.5572 -3.5572 -1.1354 -1.1354 2.5645 2.5645 2.7447 2.7447 2.8672 2.8672 3.1612 3.1612 3.6119 3.6119 3.6935 3.6935 4.0575 4.0575 4.8843 4.8843 5.6322 5.6322 6.0441 6.0441 6.7347 6.7347 8.2674 8.2674 9.8410 9.8410 10.1270 10.1270 11.7560 11.7560 k = 0.3140-0.4733-0.2898 ( 3972 PWs) bands (ev): -4.7627 -4.7627 -3.5483 -3.5483 -1.1829 -1.1829 2.5192 2.5192 2.7158 2.7158 2.8566 2.8566 3.1665 3.1665 3.6170 3.6170 3.6869 3.6869 4.0446 4.0446 4.8650 4.8650 5.6041 5.6041 6.0140 6.0140 6.6664 6.6664 8.1592 8.1592 9.9297 9.9297 10.2028 10.2028 11.7327 11.7327 k = 0.3256-0.4908-0.3006 ( 3969 PWs) bands (ev): -4.7042 -4.7042 -3.5410 -3.5410 -1.2317 -1.2317 2.4648 2.4648 2.6889 2.6889 2.8471 2.8471 3.1839 3.1839 3.6238 3.6238 3.6828 3.6828 4.0360 4.0360 4.8469 4.8469 5.5752 5.5752 5.9833 5.9833 6.5966 6.5966 8.0511 8.0511 10.0095 10.0095 10.2846 10.2846 11.7108 11.7108 k = 0.3372-0.5084-0.3113 ( 3970 PWs) bands (ev): -4.6446 -4.6446 -3.5356 -3.5356 -1.2814 -1.2814 2.4038 2.4038 2.6645 2.6645 2.8381 2.8381 3.2117 3.2117 3.6318 3.6318 3.6817 3.6817 4.0305 4.0305 4.8300 4.8300 5.5455 5.5455 5.9514 5.9514 6.5253 6.5253 7.9463 7.9463 10.0784 10.0784 10.3718 10.3718 11.6903 11.6903 k = 0.3488-0.5259-0.3220 ( 3971 PWs) bands (ev): -4.5840 -4.5840 -3.5325 -3.5325 -1.3312 -1.3312 2.3393 2.3393 2.6423 2.6423 2.8295 2.8295 3.2472 3.2472 3.6401 3.6401 3.6851 3.6851 4.0275 4.0275 4.8142 4.8142 5.5150 5.5150 5.9177 5.9177 6.4532 6.4532 7.8471 7.8471 10.1371 10.1371 10.4620 10.4620 11.6710 11.6710 k = 0.3605-0.5434-0.3328 ( 3968 PWs) bands (ev): -4.5227 -4.5227 -3.5319 -3.5319 -1.3807 -1.3807 2.2737 2.2737 2.6222 2.6222 2.8215 2.8215 3.2880 3.2880 3.6469 3.6469 3.6953 3.6953 4.0263 4.0263 4.7995 4.7995 5.4837 5.4837 5.8814 5.8814 6.3811 6.3811 7.7550 7.7550 10.1871 10.1871 10.5522 10.5522 11.6526 11.6526 k = 0.3721-0.5610-0.3435 ( 3968 PWs) bands (ev): -4.4608 -4.4608 -3.5343 -3.5343 -1.4290 -1.4290 2.2090 2.2090 2.6039 2.6039 2.8138 2.8138 3.3309 3.3309 3.6516 3.6516 3.7145 3.7145 4.0264 4.0264 4.7861 4.7861 5.4511 5.4511 5.8418 5.8418 6.3106 6.3106 7.6713 7.6713 10.2300 10.2300 10.6400 10.6400 11.6348 11.6348 k = 0.3837-0.5785-0.3543 ( 3966 PWs) bands (ev): -4.3985 -4.3985 -3.5399 -3.5399 -1.4757 -1.4757 2.1468 2.1468 2.5872 2.5872 2.8066 2.8066 3.3730 3.3730 3.6549 3.6549 3.7436 3.7436 4.0276 4.0276 4.7737 4.7737 5.4167 5.4167 5.7979 5.7979 6.2437 6.2437 7.5963 7.5963 10.2672 10.2672 10.7233 10.7233 11.6175 11.6175 k = 0.3953-0.5960-0.3650 ( 3962 PWs) bands (ev): -4.3360 -4.3360 -3.5491 -3.5491 -1.5200 -1.5200 2.0881 2.0881 2.5721 2.5721 2.8000 2.8000 3.4111 3.4111 3.6579 3.6579 3.7835 3.7835 4.0295 4.0295 4.7625 4.7625 5.3793 5.3793 5.7498 5.7498 6.1827 6.1827 7.5303 7.5303 10.2994 10.2994 10.8011 10.8011 11.6003 11.6003 k = 0.4070-0.6136-0.3757 ( 3968 PWs) bands (ev): -4.2738 -4.2738 -3.5621 -3.5621 -1.5615 -1.5615 2.0337 2.0337 2.5586 2.5586 2.7939 2.7939 3.4430 3.4430 3.6610 3.6610 3.8348 3.8348 4.0318 4.0318 4.7523 4.7523 5.3374 5.3374 5.6985 5.6985 6.1293 6.1293 7.4731 7.4731 10.3273 10.3273 10.8725 10.8725 11.5832 11.5832 k = 0.4186-0.6311-0.3865 ( 3962 PWs) bands (ev): -4.2119 -4.2119 -3.5792 -3.5792 -1.5994 -1.5994 1.9845 1.9845 2.5466 2.5466 2.7884 2.7884 3.4680 3.4680 3.6643 3.6643 3.8971 3.8971 4.0344 4.0344 4.7431 4.7431 5.2888 5.2888 5.6468 5.6468 6.0843 6.0843 7.4243 7.4243 10.3513 10.3513 10.9372 10.9372 11.5660 11.5660 k = 0.4302-0.6486-0.3972 ( 3976 PWs) bands (ev): -4.1507 -4.1507 -3.6004 -3.6004 -1.6333 -1.6333 1.9409 1.9409 2.5362 2.5362 2.7835 2.7835 3.4867 3.4867 3.6676 3.6676 3.9684 3.9684 4.0372 4.0372 4.7347 4.7347 5.2316 5.2316 5.5985 5.5985 6.0477 6.0477 7.3834 7.3834 10.3716 10.3716 10.9950 10.9950 11.5488 11.5488 k = 0.4419-0.6661-0.4079 ( 3970 PWs) bands (ev): -4.0907 -4.0907 -3.6260 -3.6260 -1.6627 -1.6627 1.9033 1.9033 2.5274 2.5274 2.7793 2.7793 3.5001 3.5001 3.6710 3.6710 4.0346 4.0346 4.0519 4.0519 4.7268 4.7268 5.1654 5.1654 5.5571 5.5571 6.0186 6.0186 7.3498 7.3498 10.3885 10.3885 11.0456 11.0456 11.5319 11.5319 k = 0.4535-0.6837-0.4187 ( 3973 PWs) bands (ev): -4.0320 -4.0320 -3.6559 -3.6559 -1.6873 -1.6873 1.8721 1.8721 2.5201 2.5201 2.7758 2.7758 3.5096 3.5096 3.6740 3.6740 4.0402 4.0402 4.1309 4.1309 4.7191 4.7191 5.0925 5.0925 5.5242 5.5242 5.9962 5.9962 7.3232 7.3232 10.4021 10.4021 11.0890 11.0890 11.5156 11.5156 k = 0.4651-0.7012-0.4294 ( 3969 PWs) bands (ev): -3.9753 -3.9753 -3.6901 -3.6901 -1.7068 -1.7068 1.8476 1.8476 2.5145 2.5145 2.7730 2.7730 3.5161 3.5161 3.6766 3.6766 4.0423 4.0423 4.2133 4.2133 4.7105 4.7105 5.0180 5.0180 5.4999 5.4999 5.9795 5.9795 7.3029 7.3029 10.4126 10.4126 11.1244 11.1244 11.5008 11.5008 k = 0.4767-0.7187-0.4401 ( 3971 PWs) bands (ev): -3.9209 -3.9209 -3.7281 -3.7281 -1.7209 -1.7209 1.8299 1.8299 2.5104 2.5104 2.7711 2.7711 3.5203 3.5203 3.6785 3.6785 4.0436 4.0436 4.2899 4.2899 4.7000 4.7000 4.9504 4.9504 5.4833 5.4833 5.9680 5.9680 7.2888 7.2888 10.4201 10.4201 11.1512 11.1512 11.4886 11.4886 k = 0.4884-0.7363-0.4509 ( 3971 PWs) bands (ev): -3.8698 -3.8698 -3.7692 -3.7692 -1.7294 -1.7294 1.8193 1.8193 2.5080 2.5080 2.7699 2.7699 3.5226 3.5226 3.6798 3.6798 4.0445 4.0445 4.3493 4.3493 4.6878 4.6878 4.9018 4.9018 5.4737 5.4737 5.9612 5.9612 7.2804 7.2804 10.4245 10.4245 11.1680 11.1680 11.4804 11.4804 k = 0.5000-0.7538-0.4616 ( 3966 PWs) bands (ev): -3.8339 -3.8339 -3.8019 -3.8019 -1.7322 -1.7322 1.8157 1.8157 2.5072 2.5072 2.7695 2.7695 3.5234 3.5234 3.6802 3.6802 4.0448 4.0448 4.3731 4.3731 4.6812 4.6812 4.8840 4.8840 5.4706 5.4706 5.9590 5.9590 7.2776 7.2776 10.4260 10.4260 11.1738 11.1738 11.4774 11.4774 k = 0.5000-0.7538-0.4616 ( 3966 PWs) bands (ev): -3.8339 -3.8339 -3.8019 -3.8019 -1.7322 -1.7322 1.8157 1.8157 2.5072 2.5072 2.7695 2.7695 3.5234 3.5234 3.6802 3.6802 4.0448 4.0448 4.3731 4.3731 4.6812 4.6812 4.8840 4.8840 5.4706 5.4706 5.9590 5.9590 7.2776 7.2776 10.4260 10.4260 11.1738 11.1738 11.4774 11.4774 k = 0.5000-0.7417-0.4814 ( 3968 PWs) bands (ev): -3.8330 -3.8330 -3.8013 -3.8013 -1.7334 -1.7334 1.8168 1.8168 2.5080 2.5080 2.7703 2.7703 3.5229 3.5229 3.6793 3.6793 4.0443 4.0443 4.3722 4.3722 4.6693 4.6693 4.8782 4.8782 5.4680 5.4680 5.9711 5.9711 7.2947 7.2947 10.4151 10.4151 11.1632 11.1632 11.4862 11.4862 k = 0.5000-0.7296-0.5012 ( 3974 PWs) bands (ev): -3.8303 -3.8303 -3.7995 -3.7995 -1.7370 -1.7370 1.8199 1.8199 2.5104 2.5104 2.7726 2.7726 3.5213 3.5213 3.6767 3.6767 4.0428 4.0428 4.3681 4.3681 4.6357 4.6357 4.8636 4.8636 5.4559 5.4559 6.0097 6.0097 7.3442 7.3442 10.3832 10.3832 11.1326 11.1326 11.5106 11.5106 k = 0.5000-0.7175-0.5209 ( 3976 PWs) bands (ev): -3.8258 -3.8258 -3.7965 -3.7965 -1.7431 -1.7431 1.8252 1.8252 2.5144 2.5144 2.7766 2.7766 3.5187 3.5187 3.6725 3.6725 4.0402 4.0402 4.3565 4.3565 4.5889 4.5889 4.8448 4.8448 5.4280 5.4280 6.0769 6.0769 7.4217 7.4217 10.3326 10.3326 11.0850 11.0850 11.5466 11.5466 k = 0.5000-0.7053-0.5407 ( 3976 PWs) bands (ev): -3.8196 -3.8196 -3.7923 -3.7923 -1.7515 -1.7515 1.8324 1.8324 2.5199 2.5199 2.7821 2.7821 3.5148 3.5148 3.6666 3.6666 4.0360 4.0360 4.3285 4.3285 4.5441 4.5441 4.8233 4.8233 5.3852 5.3852 6.1697 6.1697 7.5218 7.5218 10.2661 10.2661 11.0222 11.0222 11.5909 11.5909 k = 0.5000-0.6932-0.5605 ( 3976 PWs) bands (ev): -3.8117 -3.8117 -3.7870 -3.7870 -1.7622 -1.7622 1.8418 1.8418 2.5269 2.5269 2.7891 2.7891 3.5095 3.5095 3.6591 3.6591 4.0294 4.0294 4.2776 4.2776 4.5145 4.5145 4.7984 4.7984 5.3341 5.3341 6.2817 6.2817 7.6392 7.6392 10.1868 10.1868 10.9455 10.9455 11.6415 11.6415 k = 0.5000-0.6811-0.5803 ( 3970 PWs) bands (ev): -3.8021 -3.8021 -3.7805 -3.7805 -1.7753 -1.7753 1.8531 1.8531 2.5352 2.5352 2.7977 2.7977 3.5023 3.5023 3.6500 3.6500 4.0176 4.0176 4.2109 4.2109 4.4985 4.4985 4.7703 4.7703 5.2824 5.2824 6.4066 6.4066 7.7696 7.7696 10.0978 10.0978 10.8559 10.8559 11.6971 11.6971 k = 0.5000-0.6690-0.6001 ( 3972 PWs) bands (ev): -3.7909 -3.7909 -3.7729 -3.7729 -1.7907 -1.7907 1.8664 1.8664 2.5448 2.5448 2.8077 2.8077 3.4930 3.4930 3.6388 3.6388 3.9936 3.9936 4.1461 4.1461 4.4847 4.4847 4.7421 4.7421 5.2359 5.2359 6.5397 6.5397 7.9095 7.9095 10.0017 10.0017 10.7546 10.7546 11.7574 11.7574 k = 0.5000-0.6569-0.6199 ( 3974 PWs) bands (ev): -3.7782 -3.7782 -3.7644 -3.7644 -1.8082 -1.8082 1.8817 1.8817 2.5554 2.5554 2.8190 2.8190 3.4808 3.4808 3.6252 3.6252 3.9473 3.9473 4.1014 4.1014 4.4617 4.4617 4.7205 4.7205 5.1978 5.1978 6.6773 6.6773 8.0563 8.0563 9.9010 9.9010 10.6430 10.6430 11.8219 11.8219 k = 0.5000-0.6448-0.6396 ( 3974 PWs) bands (ev): -3.7642 -3.7642 -3.7547 -3.7547 -1.8279 -1.8279 1.8988 1.8988 2.5668 2.5668 2.8315 2.8315 3.4649 3.4649 3.6081 3.6081 3.8828 3.8828 4.0786 4.0786 4.4223 4.4223 4.7125 4.7125 5.1690 5.1690 6.8167 6.8167 8.2079 8.2079 9.7980 9.7980 10.5226 10.5226 11.8908 11.8908 k = 0.5000-0.6326-0.6594 ( 3976 PWs) bands (ev): -3.7492 -3.7492 -3.7439 -3.7439 -1.8496 -1.8496 1.9177 1.9177 2.5787 2.5787 2.8451 2.8451 3.4439 3.4439 3.5855 3.5855 3.8162 3.8162 4.0666 4.0666 4.3678 4.3678 4.7188 4.7188 5.1483 5.1483 6.9553 6.9553 8.3625 8.3625 9.6950 9.6950 10.3949 10.3949 11.9643 11.9643 k = 0.5000-0.6205-0.6792 ( 3976 PWs) bands (ev): -3.7349 -3.7349 -3.7304 -3.7304 -1.8732 -1.8732 1.9383 1.9383 2.5909 2.5909 2.8593 2.8593 3.4160 3.4160 3.5558 3.5558 3.7591 3.7591 4.0583 4.0583 4.3051 4.3051 4.7362 4.7362 5.1344 5.1344 7.0905 7.0905 8.5187 8.5187 9.5945 9.5945 10.2616 10.2616 12.0425 12.0425 k = 0.5000-0.6084-0.6990 ( 3970 PWs) bands (ev): -3.7221 -3.7221 -3.7135 -3.7135 -1.8984 -1.8984 1.9606 1.9606 2.6027 2.6027 2.8738 2.8738 3.3792 3.3792 3.5192 3.5192 3.7166 3.7166 4.0503 4.0503 4.2418 4.2418 4.7609 4.7609 5.1258 5.1258 7.2193 7.2193 8.6750 8.6750 9.4996 9.4996 10.1244 10.1244 12.1256 12.1256 k = 0.5000-0.5963-0.7188 ( 3972 PWs) bands (ev): -3.7093 -3.7093 -3.6953 -3.6953 -1.9252 -1.9252 1.9844 1.9844 2.6135 2.6135 2.8878 2.8878 3.3332 3.3332 3.4794 3.4794 3.6874 3.6874 4.0390 4.0390 4.1852 4.1852 4.7906 4.7906 5.1212 5.1212 7.3385 7.3385 8.8297 8.8297 9.4138 9.4138 9.9847 9.9847 12.2135 12.2135 k = 0.5000-0.5842-0.7386 ( 3966 PWs) bands (ev): -3.6961 -3.6961 -3.6764 -3.6764 -1.9531 -1.9531 2.0097 2.0097 2.6227 2.6227 2.8997 2.8997 3.2813 3.2813 3.4398 3.4398 3.6674 3.6674 4.0204 4.0204 4.1426 4.1426 4.8239 4.8239 5.1198 5.1198 7.4439 7.4439 8.9794 8.9794 9.3431 9.3431 9.8444 9.8444 12.3058 12.3058 k = 0.5000-0.5721-0.7583 ( 3970 PWs) bands (ev): -3.6825 -3.6825 -3.6572 -3.6572 -1.9820 -1.9820 2.0362 2.0362 2.6292 2.6292 2.9072 2.9072 3.2294 3.2294 3.4013 3.4013 3.6533 3.6533 3.9924 3.9924 4.1177 4.1177 4.8599 4.8599 5.1209 5.1209 7.5308 7.5308 9.1108 9.1108 9.3029 9.3029 9.7061 9.7061 12.4011 12.4011 k = 0.5000-0.5600-0.7781 ( 3970 PWs) bands (ev): -3.6685 -3.6685 -3.6381 -3.6381 -2.0113 -2.0113 2.0638 2.0638 2.6321 2.6321 2.9062 2.9062 3.1849 3.1849 3.3643 3.3643 3.6432 3.6432 3.9604 3.9604 4.1065 4.1065 4.8980 4.8980 5.1242 5.1242 7.5945 7.5945 9.1670 9.1670 9.3501 9.3501 9.5745 9.5745 12.4934 12.4934 k = 0.5000-0.5478-0.7979 ( 3960 PWs) bands (ev): -3.6544 -3.6544 -3.6194 -3.6194 -2.0407 -2.0407 2.0924 2.0924 2.6300 2.6300 2.8918 2.8918 3.1546 3.1546 3.3302 3.3302 3.6363 3.6363 3.9306 3.9306 4.1027 4.1027 4.9377 4.9377 5.1293 5.1293 7.6309 7.6309 9.1514 9.1514 9.4484 9.4484 9.4863 9.4863 12.5587 12.5587 k = 0.5000-0.5357-0.8177 ( 3964 PWs) bands (ev): -3.6402 -3.6402 -3.6016 -3.6016 -2.0697 -2.0697 2.1215 2.1215 2.6218 2.6218 2.8621 2.8621 3.1413 3.1413 3.3009 3.3009 3.6321 3.6321 3.9059 3.9059 4.1029 4.1029 4.9786 4.9786 5.1360 5.1360 7.6383 7.6383 9.1032 9.1032 9.3867 9.3867 9.6150 9.6150 12.5699 12.5699 k = 0.5000-0.5236-0.8375 ( 3960 PWs) bands (ev): -3.6261 -3.6261 -3.5852 -3.5852 -2.0975 -2.0975 2.1510 2.1510 2.6070 2.6070 2.8209 2.8209 3.1415 3.1415 3.2789 3.2789 3.6308 3.6308 3.8867 3.8867 4.1058 4.1058 5.0204 5.0204 5.1442 5.1442 7.6183 7.6183 9.0118 9.0118 9.3828 9.3828 9.7514 9.7514 12.5535 12.5535 k = 0.5000-0.5115-0.8573 ( 3964 PWs) bands (ev): -3.6122 -3.6122 -3.5709 -3.5709 -2.1236 -2.1236 2.1802 2.1802 2.5854 2.5854 2.7738 2.7738 3.1493 3.1493 3.2661 3.2661 3.6323 3.6323 3.8728 3.8728 4.1107 4.1107 5.0625 5.0625 5.1540 5.1540 7.5746 7.5746 8.8929 8.8929 9.4284 9.4284 9.8841 9.8841 12.5294 12.5294 k = 0.5000-0.4994-0.8770 ( 3966 PWs) bands (ev): -3.5987 -3.5987 -3.5592 -3.5592 -2.1472 -2.1472 2.2083 2.2083 2.5582 2.5582 2.7254 2.7254 3.1599 3.1599 3.2632 3.2632 3.6370 3.6370 3.8635 3.8635 4.1174 4.1174 5.1039 5.1039 5.1661 5.1661 7.5124 7.5124 8.7640 8.7640 9.5023 9.5023 10.0114 10.0114 12.5030 12.5030 k = 0.5000-0.4873-0.8968 ( 3964 PWs) bands (ev): -3.5858 -3.5858 -3.5509 -3.5509 -2.1675 -2.1675 2.2339 2.2339 2.5277 2.5277 2.6786 2.6786 3.1705 3.1705 3.2697 3.2697 3.6449 3.6449 3.8586 3.8586 4.1261 4.1261 5.1420 5.1420 5.1827 5.1827 7.4366 7.4366 8.6325 8.6325 9.5927 9.5927 10.1321 10.1321 12.4765 12.4765 k = 0.5000-0.4752-0.9166 ( 3956 PWs) bands (ev): -3.5736 -3.5736 -3.5465 -3.5465 -2.1837 -2.1837 2.2541 2.2541 2.4979 2.4979 2.6351 2.6351 3.1808 3.1808 3.2834 3.2834 3.6562 3.6562 3.8575 3.8575 4.1367 4.1367 5.1697 5.1697 5.2103 5.2103 7.3513 7.3513 8.5015 8.5015 9.6929 9.6929 10.2452 10.2452 12.4513 12.4513 k = 0.5000-0.4630-0.9364 ( 3954 PWs) bands (ev): -3.5627 -3.5627 -3.5464 -3.5464 -2.1950 -2.1950 2.2644 2.2644 2.4752 2.4752 2.5958 2.5958 3.1908 3.1908 3.3013 3.3013 3.6709 3.6709 3.8603 3.8603 4.1496 4.1496 5.1876 5.1876 5.2482 5.2482 7.2599 7.2599 8.3728 8.3728 9.7985 9.7985 10.3499 10.3499 12.4284 12.4284 k = 0.5000-0.4509-0.9562 ( 3958 PWs) bands (ev): -3.5563 -3.5563 -3.5480 -3.5480 -2.2007 -2.2007 2.2596 2.2596 2.4661 2.4661 2.5610 2.5610 3.2009 3.2009 3.3210 3.3210 3.6886 3.6886 3.8672 3.8672 4.1648 4.1648 5.2024 5.2024 5.2890 5.2890 7.1649 7.1649 8.2471 8.2471 9.9063 9.9063 10.4453 10.4453 12.4088 12.4088 k = 0.5000-0.4388-0.9760 ( 3958 PWs) bands (ev): -3.5653 -3.5653 -3.5412 -3.5412 -2.2003 -2.2003 2.2397 2.2397 2.4711 2.4711 2.5320 2.5320 3.2110 3.2110 3.3409 3.3409 3.7086 3.7086 3.8787 3.8787 4.1827 4.1827 5.2164 5.2164 5.3298 5.3298 7.0684 7.0684 8.1254 8.1254 10.0141 10.0141 10.5307 10.5307 12.3936 12.3936 k = 0.5000-0.4267-0.9957 ( 3956 PWs) bands (ev): -3.5821 -3.5821 -3.5336 -3.5336 -2.1934 -2.1934 2.2105 2.2105 2.4785 2.4785 2.5158 2.5158 3.2209 3.2209 3.3599 3.3599 3.7296 3.7296 3.8958 3.8958 4.2037 4.2037 5.2300 5.2300 5.3695 5.3695 6.9721 6.9721 8.0083 8.0083 10.1199 10.1199 10.6052 10.6052 12.3833 12.3833 k = 0.5000-0.4146-1.0155 ( 3960 PWs) bands (ev): -3.6051 -3.6051 -3.5273 -3.5273 -2.1800 -2.1800 2.1780 2.1780 2.4679 2.4679 2.5275 2.5275 3.2305 3.2305 3.3774 3.3774 3.7500 3.7500 3.9197 3.9197 4.2278 4.2278 5.2431 5.2431 5.4072 5.4072 6.8775 6.8775 7.8964 7.8964 10.2221 10.2221 10.6687 10.6687 12.3782 12.3782 k = 0.8125-0.3204-0.8309 ( 3960 PWs) bands (ev): -3.6051 -3.6051 -3.5273 -3.5273 -2.1800 -2.1800 2.1780 2.1780 2.4679 2.4679 2.5275 2.5275 3.2305 3.2305 3.3774 3.3774 3.7500 3.7500 3.9197 3.9197 4.2278 4.2278 5.2431 5.2431 5.4072 5.4072 6.8775 6.8775 7.8964 7.8964 10.2221 10.2221 10.6687 10.6687 12.3782 12.3782 k = 0.8057-0.3101-0.8108 ( 3962 PWs) bands (ev): -3.6343 -3.6343 -3.5225 -3.5225 -2.1597 -2.1597 2.1455 2.1455 2.4507 2.4507 2.5527 2.5527 3.2398 3.2398 3.3931 3.3931 3.7685 3.7685 3.9517 3.9517 4.2559 4.2559 5.2558 5.2558 5.4424 5.4424 6.7849 6.7849 7.7889 7.7889 10.3206 10.3206 10.7217 10.7217 12.3771 12.3771 k = 0.7989-0.2999-0.7907 ( 3964 PWs) bands (ev): -3.6691 -3.6691 -3.5194 -3.5194 -2.1329 -2.1329 2.1158 2.1158 2.4355 2.4355 2.5811 2.5811 3.2485 3.2485 3.4067 3.4067 3.7840 3.7840 3.9917 3.9917 4.2877 4.2877 5.2675 5.2675 5.4737 5.4737 6.6973 6.6973 7.6881 7.6881 10.4119 10.4119 10.7641 10.7641 12.3761 12.3761 k = 0.7921-0.2896-0.7707 ( 3964 PWs) bands (ev): -3.7088 -3.7088 -3.5182 -3.5182 -2.1001 -2.1001 2.0902 2.0902 2.4236 2.4236 2.6103 2.6103 3.2568 3.2568 3.4181 3.4181 3.7966 3.7966 4.0390 4.0390 4.3231 4.3231 5.2776 5.2776 5.4998 5.4998 6.6162 6.6162 7.5947 7.5947 10.4933 10.4933 10.7981 10.7981 12.3608 12.3608 k = 0.7853-0.2794-0.7506 ( 3970 PWs) bands (ev): -3.7530 -3.7530 -3.5190 -3.5190 -2.0618 -2.0618 2.0697 2.0697 2.4151 2.4151 2.6394 2.6394 3.2646 3.2646 3.4273 3.4273 3.8065 3.8065 4.0925 4.0925 4.3622 4.3622 5.2856 5.2856 5.5193 5.5193 6.5437 6.5437 7.5096 7.5096 10.5611 10.5611 10.8273 10.8273 12.3166 12.3166 k = 0.7785-0.2692-0.7305 ( 3968 PWs) bands (ev): -3.8009 -3.8009 -3.5219 -3.5219 -2.0183 -2.0183 2.0547 2.0547 2.4103 2.4103 2.6678 2.6678 3.2720 3.2720 3.4347 3.4347 3.8141 3.8141 4.1513 4.1513 4.4045 4.4045 5.2908 5.2908 5.5309 5.5309 6.4816 6.4816 7.4336 7.4336 10.6103 10.6103 10.8572 10.8572 12.2626 12.2626 k = 0.7717-0.2589-0.7105 ( 3968 PWs) bands (ev): -3.8521 -3.8521 -3.5269 -3.5269 -1.9704 -1.9704 2.0456 2.0456 2.4090 2.4090 2.6953 2.6953 3.2792 3.2792 3.4402 3.4402 3.8197 3.8197 4.2142 4.2142 4.4498 4.4498 5.2924 5.2924 5.5336 5.5336 6.4317 6.4317 7.3675 7.3675 10.6371 10.6371 10.8919 10.8919 12.2096 12.2096 k = 0.7649-0.2487-0.6904 ( 3972 PWs) bands (ev): -3.9059 -3.9059 -3.5340 -3.5340 -1.9184 -1.9184 2.0428 2.0428 2.4113 2.4113 2.7214 2.7214 3.2861 3.2861 3.4442 3.4442 3.8236 3.8236 4.2806 4.2806 4.4974 4.4974 5.2895 5.2895 5.5271 5.5271 6.3951 6.3951 7.3120 7.3120 10.6425 10.6425 10.9313 10.9313 12.1599 12.1599 k = 0.7582-0.2384-0.6703 ( 3968 PWs) bands (ev): -3.9618 -3.9618 -3.5433 -3.5433 -1.8630 -1.8630 2.0464 2.0464 2.4171 2.4171 2.7462 2.7462 3.2927 3.2927 3.4469 3.4469 3.8260 3.8260 4.3495 4.3495 4.5467 4.5467 5.2812 5.2812 5.5125 5.5125 6.3718 6.3718 7.2678 7.2678 10.6314 10.6314 10.9711 10.9711 12.1141 12.1141 k = 0.7514-0.2282-0.6503 ( 3970 PWs) bands (ev): -4.0194 -4.0194 -3.5547 -3.5547 -1.8044 -1.8044 2.0564 2.0564 2.4264 2.4264 2.7693 2.7693 3.2991 3.2991 3.4484 3.4484 3.8269 3.8269 4.4200 4.4200 4.5968 4.5968 5.2668 5.2668 5.4922 5.4922 6.3610 6.3610 7.2357 7.2357 10.6087 10.6087 11.0072 11.0072 12.0720 12.0720 k = 0.7446-0.2180-0.6302 ( 3972 PWs) bands (ev): -4.0781 -4.0781 -3.5681 -3.5681 -1.7432 -1.7432 2.0729 2.0729 2.4390 2.4390 2.7908 2.7908 3.3052 3.3052 3.4490 3.4490 3.8265 3.8265 4.4910 4.4910 4.6466 4.6466 5.2465 5.2465 5.4694 5.4694 6.3607 6.3607 7.2157 7.2157 10.5777 10.5777 11.0366 11.0366 12.0337 12.0337 k = 0.7378-0.2077-0.6101 ( 3974 PWs) bands (ev): -4.1377 -4.1377 -3.5835 -3.5835 -1.6797 -1.6797 2.0959 2.0959 2.4550 2.4550 2.8106 2.8106 3.3108 3.3108 3.4489 3.4489 3.8251 3.8251 4.5605 4.5605 4.6948 4.6948 5.2216 5.2216 5.4474 5.4474 6.3690 6.3690 7.2082 7.2082 10.5409 10.5409 11.0574 11.0574 11.9987 11.9987 k = 0.7310-0.1975-0.5901 ( 3968 PWs) bands (ev): -4.1977 -4.1977 -3.6009 -3.6009 -1.6143 -1.6143 2.1252 2.1252 2.4743 2.4743 2.8287 2.8287 3.3158 3.3158 3.4483 3.4483 3.8226 3.8226 4.6251 4.6251 4.7404 4.7404 5.1954 5.1954 5.4293 5.4293 6.3837 6.3837 7.2129 7.2129 10.4997 10.4997 11.0686 11.0686 11.9662 11.9662 k = 0.7242-0.1872-0.5700 ( 3962 PWs) bands (ev): -4.2579 -4.2579 -3.6199 -3.6199 -1.5474 -1.5474 2.1607 2.1607 2.4967 2.4967 2.8452 2.8452 3.3199 3.3199 3.4475 3.4475 3.8193 3.8193 4.6782 4.6782 4.7837 4.7837 5.1731 5.1731 5.4177 5.4177 6.4032 6.4032 7.2294 7.2294 10.4554 10.4554 11.0691 11.0691 11.9349 11.9349 k = 0.7174-0.1770-0.5499 ( 3968 PWs) bands (ev): -4.3180 -4.3180 -3.6406 -3.6406 -1.4792 -1.4792 2.2022 2.2022 2.5223 2.5223 2.8600 2.8600 3.3229 3.3229 3.4466 3.4466 3.8153 3.8153 4.7094 4.7094 4.8276 4.8276 5.1607 5.1607 5.4158 5.4158 6.4262 6.4262 7.2570 7.2570 10.4087 10.4087 11.0584 11.0584 11.9032 11.9032 k = 0.7106-0.1667-0.5298 ( 3962 PWs) bands (ev): -4.3778 -4.3778 -3.6628 -3.6628 -1.4100 -1.4100 2.2494 2.2494 2.5508 2.5508 2.8734 2.8734 3.3246 3.3246 3.4459 3.4459 3.8108 3.8108 4.7135 4.7135 4.8705 4.8705 5.1629 5.1629 5.4267 5.4267 6.4518 6.4518 7.2951 7.2951 10.3602 10.3602 11.0359 11.0359 11.8711 11.8711 k = 0.7038-0.1565-0.5098 ( 3962 PWs) bands (ev): -4.4370 -4.4370 -3.6864 -3.6864 -1.3402 -1.3402 2.3019 2.3019 2.5822 2.5822 2.8854 2.8854 3.3246 3.3246 3.4457 3.4457 3.8060 3.8060 4.6951 4.6951 4.9048 4.9048 5.1817 5.1817 5.4529 5.4529 6.4793 6.4793 7.3427 7.3427 10.3104 10.3104 11.0013 11.0013 11.8405 11.8405 k = 0.6970-0.1463-0.4897 ( 3964 PWs) bands (ev): -4.4954 -4.4954 -3.7110 -3.7110 -1.2700 -1.2700 2.3595 2.3595 2.6161 2.6161 2.8963 2.8963 3.3228 3.3228 3.4461 3.4461 3.8011 3.8011 4.6617 4.6617 4.9243 4.9243 5.2160 5.2160 5.4947 5.4947 6.5084 6.5084 7.3990 7.3990 10.2597 10.2597 10.9545 10.9545 11.8129 11.8129 k = 0.6902-0.1360-0.4696 ( 3968 PWs) bands (ev): -4.5530 -4.5530 -3.7367 -3.7367 -1.1997 -1.1997 2.4214 2.4214 2.6524 2.6524 2.9062 2.9062 3.3190 3.3190 3.4471 3.4471 3.7963 3.7963 4.6199 4.6199 4.9288 4.9288 5.2624 5.2624 5.5500 5.5500 6.5390 6.5390 7.4630 7.4630 10.2081 10.2081 10.8957 10.8957 11.7893 11.7893 k = 0.6834-0.1258-0.4496 ( 3966 PWs) bands (ev): -4.6094 -4.6094 -3.7632 -3.7632 -1.1294 -1.1294 2.4870 2.4870 2.6907 2.6907 2.9156 2.9156 3.3135 3.3135 3.4488 3.4488 3.7920 3.7920 4.5743 4.5743 4.9221 4.9221 5.3162 5.3162 5.6157 5.6157 6.5712 6.5712 7.5338 7.5338 10.1558 10.1558 10.8254 10.8254 11.7701 11.7701 k = 0.6766-0.1155-0.4295 ( 3966 PWs) bands (ev): -4.6647 -4.6647 -3.7902 -3.7902 -1.0596 -1.0596 2.5552 2.5552 2.7307 2.7307 2.9250 2.9250 3.3063 3.3063 3.4511 3.4511 3.7884 3.7884 4.5280 4.5280 4.9083 4.9083 5.3738 5.3738 5.6884 5.6884 6.6054 6.6054 7.6105 7.6105 10.1029 10.1029 10.7443 10.7443 11.7555 11.7555 k = 0.6698-0.1053-0.4094 ( 3970 PWs) bands (ev): -4.7185 -4.7185 -3.8178 -3.8178 -0.9904 -0.9904 2.6244 2.6244 2.7719 2.7719 2.9353 2.9353 3.2979 3.2979 3.4539 3.4539 3.7858 3.7858 4.4831 4.4831 4.8907 4.8907 5.4327 5.4327 5.7650 5.7650 6.6421 6.6421 7.6924 7.6924 10.0493 10.0493 10.6532 10.6532 11.7454 11.7454 k = 0.6630-0.0950-0.3894 ( 3978 PWs) bands (ev): -4.7710 -4.7710 -3.8456 -3.8456 -0.9220 -0.9220 2.6918 2.6918 2.8137 2.8137 2.9484 2.9484 3.2888 3.2888 3.4572 3.4572 3.7846 3.7846 4.4415 4.4415 4.8714 4.8714 5.4918 5.4918 5.8428 5.8428 6.6822 6.6822 7.7785 7.7785 9.9946 9.9946 10.5533 10.5533 11.7394 11.7394 k = 0.6563-0.0848-0.3693 ( 3976 PWs) bands (ev): -4.8219 -4.8219 -3.8735 -3.8735 -0.8548 -0.8548 2.7528 2.7528 2.8550 2.8550 2.9677 2.9677 3.2798 3.2798 3.4612 3.4612 3.7853 3.7853 4.4046 4.4046 4.8519 4.8519 5.5500 5.5500 5.9193 5.9193 6.7266 6.7266 7.8679 7.8679 9.9387 9.9387 10.4455 10.4455 11.7364 11.7364 k = 0.6495-0.0746-0.3492 ( 3974 PWs) bands (ev): -4.8711 -4.8711 -3.9014 -3.9014 -0.7887 -0.7887 2.8019 2.8019 2.8929 2.8929 2.9989 2.9989 3.2721 3.2721 3.4659 3.4659 3.7882 3.7882 4.3740 4.3740 4.8333 4.8333 5.6070 5.6070 5.9925 5.9925 6.7765 6.7765 7.9598 7.9598 9.8810 9.8810 10.3309 10.3309 11.7348 11.7348 k = 0.6427-0.0643-0.3291 ( 3972 PWs) bands (ev): -4.9186 -4.9186 -3.9291 -3.9291 -0.7242 -0.7242 2.8359 2.8359 2.9242 2.9242 3.0441 3.0441 3.2679 3.2679 3.4715 3.4715 3.7939 3.7939 4.3509 4.3509 4.8165 4.8165 5.6623 5.6623 6.0603 6.0603 6.8328 6.8328 8.0531 8.0531 9.8209 9.8209 10.2107 10.2107 11.7312 11.7312 k = 0.6359-0.0541-0.3091 ( 3970 PWs) bands (ev): -4.9644 -4.9644 -3.9564 -3.9564 -0.6614 -0.6614 2.8565 2.8565 2.9487 2.9487 3.0945 3.0945 3.2720 3.2720 3.4785 3.4785 3.8032 3.8032 4.3370 4.3370 4.8020 4.8020 5.7158 5.7158 6.1214 6.1214 6.8962 6.8962 8.1469 8.1469 9.7576 9.7576 10.0861 10.0861 11.7197 11.7197 k = 0.6291-0.0438-0.2890 ( 3964 PWs) bands (ev): -5.0082 -5.0082 -3.9832 -3.9832 -0.6005 -0.6005 2.8680 2.8680 2.9668 2.9668 3.1345 3.1345 3.2924 3.2924 3.4870 3.4870 3.8171 3.8171 4.3336 4.3336 4.7907 4.7907 5.7670 5.7670 6.1748 6.1748 6.9668 6.9668 8.2399 8.2399 9.6902 9.6902 9.9586 9.9586 11.6937 11.6937 k = 0.6223-0.0336-0.2689 ( 3960 PWs) bands (ev): -5.0501 -5.0501 -4.0094 -4.0094 -0.5416 -0.5416 2.8740 2.8740 2.9781 2.9781 3.1543 3.1543 3.3327 3.3327 3.4971 3.4971 3.8367 3.8367 4.3421 4.3421 4.7832 4.7832 5.8159 5.8159 6.2203 6.2203 7.0439 7.0439 8.3309 8.3309 9.6175 9.6175 9.8301 9.8301 11.6514 11.6514 k = 0.6155-0.0234-0.2489 ( 3968 PWs) bands (ev): -5.0900 -5.0900 -4.0348 -4.0348 -0.4849 -0.4849 2.8766 2.8766 2.9826 2.9826 3.1587 3.1587 3.3830 3.3830 3.5085 3.5085 3.8635 3.8635 4.3633 4.3633 4.7802 4.7802 5.8623 5.8623 6.2585 6.2585 7.1262 7.1262 8.4181 8.4181 9.5380 9.5380 9.7028 9.7028 11.5995 11.5995 k = 0.6087-0.0131-0.2288 ( 3964 PWs) bands (ev): -5.1279 -5.1279 -4.0594 -4.0594 -0.4306 -0.4306 2.8768 2.8768 2.9813 2.9813 3.1551 3.1551 3.4319 3.4319 3.5208 3.5208 3.8986 3.8986 4.3978 4.3978 4.7830 4.7830 5.9061 5.9061 6.2901 6.2901 7.2116 7.2116 8.4994 8.4994 9.4509 9.4509 9.5796 9.5796 11.5477 11.5477 k = 0.6019-0.0029-0.2087 ( 3968 PWs) bands (ev): -5.1636 -5.1636 -4.0829 -4.0829 -0.3788 -0.3788 2.8753 2.8753 2.9756 2.9756 3.1468 3.1468 3.4733 3.4733 3.5336 3.5336 3.9420 3.9420 4.4451 4.4451 4.7929 4.7929 5.9470 5.9470 6.3161 6.3161 7.2976 7.2976 8.5717 8.5717 9.3571 9.3571 9.4629 9.4629 11.5036 11.5036 k = 0.5951 0.0074-0.1887 ( 3968 PWs) bands (ev): -5.1973 -5.1973 -4.1054 -4.1054 -0.3296 -0.3296 2.8723 2.8723 2.9669 2.9669 3.1355 3.1355 3.5048 3.5048 3.5465 3.5465 3.9918 3.9918 4.5045 4.5045 4.8115 4.8115 5.9849 5.9849 6.3376 6.3376 7.3810 7.3810 8.6300 8.6300 9.2626 9.2626 9.3528 9.3528 11.4723 11.4723 k = 0.5883 0.0176-0.1686 ( 3964 PWs) bands (ev): -5.2288 -5.2288 -4.1267 -4.1267 -0.2832 -0.2832 2.8681 2.8681 2.9565 2.9565 3.1218 3.1218 3.5273 3.5273 3.5591 3.5591 4.0448 4.0448 4.5742 4.5742 4.8409 4.8409 6.0197 6.0197 6.3555 6.3555 7.4581 7.4581 8.6659 8.6659 9.1793 9.1793 9.2483 9.2483 11.4568 11.4568 k = 0.5815 0.0279-0.1485 ( 3966 PWs) bands (ev): -5.2580 -5.2580 -4.1468 -4.1468 -0.2398 -0.2398 2.8627 2.8627 2.9454 2.9454 3.1067 3.1067 3.5427 3.5427 3.5708 3.5708 4.0968 4.0968 4.6524 4.6524 4.8829 4.8829 6.0512 6.0512 6.3708 6.3708 7.5240 7.5240 8.6683 8.6683 9.1133 9.1133 9.1586 9.1586 11.4587 11.4587 k = 0.5747 0.0381-0.1284 ( 3972 PWs) bands (ev): -5.2851 -5.2851 -4.1655 -4.1655 -0.1993 -0.1993 2.8562 2.8562 2.9345 2.9345 3.0907 3.0907 3.5535 3.5535 3.5808 3.5808 4.1444 4.1444 4.7373 4.7373 4.9387 4.9387 6.0791 6.0791 6.3842 6.3842 7.5730 7.5730 8.6329 8.6329 9.0315 9.0315 9.1270 9.1270 11.4784 11.4784 k = 0.5679 0.0483-0.1084 ( 3970 PWs) bands (ev): -5.3098 -5.3098 -4.1828 -4.1828 -0.1619 -0.1619 2.8488 2.8488 2.9241 2.9241 3.0746 3.0746 3.5614 3.5614 3.5890 3.5890 4.1853 4.1853 4.8274 4.8274 5.0083 5.0083 6.1030 6.1030 6.3966 6.3966 7.5990 7.5990 8.5695 8.5695 8.9464 8.9464 9.1383 9.1383 11.5155 11.5155 k = 0.5611 0.0586-0.0883 ( 3954 PWs) bands (ev): -5.3323 -5.3323 -4.1987 -4.1987 -0.1278 -0.1278 2.8406 2.8406 2.9147 2.9147 3.0590 3.0590 3.5674 3.5674 3.5956 3.5956 4.2186 4.2186 4.9219 4.9219 5.0896 5.0896 6.1227 6.1227 6.4087 6.4087 7.5972 7.5972 8.4895 8.4895 8.8780 8.8780 9.1673 9.1673 11.5684 11.5684 k = 0.5543 0.0688-0.0682 ( 3956 PWs) bands (ev): -5.3525 -5.3525 -4.2130 -4.2130 -0.0970 -0.0970 2.8321 2.8321 2.9061 2.9061 3.0442 3.0442 3.5719 3.5719 3.6009 3.6009 4.2447 4.2447 5.0200 5.0200 5.1795 5.1795 6.1375 6.1375 6.4213 6.4213 7.5667 7.5667 8.3979 8.3979 8.8350 8.8350 9.2038 9.2038 11.6347 11.6347 k = 0.5476 0.0791-0.0482 ( 3948 PWs) bands (ev): -5.3703 -5.3703 -4.2258 -4.2258 -0.0696 -0.0696 2.8236 2.8236 2.8984 2.8984 3.0307 3.0307 3.5753 3.5753 3.6053 3.6053 4.2645 4.2645 5.1205 5.1205 5.2744 5.2744 6.1468 6.1468 6.4348 6.4348 7.5115 7.5115 8.2971 8.2971 8.8179 8.8179 9.2433 9.2433 11.7081 11.7081 k = 0.5408 0.0893-0.0281 ( 3948 PWs) bands (ev): -5.3858 -5.3858 -4.2369 -4.2369 -0.0457 -0.0457 2.8155 2.8155 2.8916 2.8916 3.0188 3.0188 3.5778 3.5778 3.6089 3.6089 4.2793 4.2793 5.2215 5.2215 5.3709 5.3709 6.1498 6.1498 6.4497 6.4497 7.4393 7.4393 8.1915 8.1915 8.8204 8.8204 9.2838 9.2838 11.7680 11.7680 k = 0.5340 0.0995-0.0080 ( 3950 PWs) bands (ev): -5.3989 -5.3989 -4.2464 -4.2464 -0.0253 -0.0253 2.8081 2.8081 2.8855 2.8855 3.0086 3.0086 3.5797 3.5797 3.6118 3.6118 4.2901 4.2901 5.3197 5.3197 5.4665 5.4665 6.1455 6.1455 6.4661 6.4661 7.3590 7.3590 8.0866 8.0866 8.8340 8.8340 9.3238 9.3238 11.7718 11.7718 k = 0.5272 0.1098 0.0120 ( 3952 PWs) bands (ev): -5.4097 -5.4097 -4.2542 -4.2542 -0.0085 -0.0085 2.8017 2.8017 2.8804 2.8804 3.0004 3.0004 3.5811 3.5811 3.6141 3.6141 4.2978 4.2978 5.4105 5.4105 5.5597 5.5597 6.1329 6.1329 6.4834 6.4834 7.2792 7.2792 7.9880 7.9880 8.8517 8.8517 9.3615 9.3615 11.7407 11.7407 k = 0.5204 0.1200 0.0321 ( 3954 PWs) bands (ev): -5.4181 -5.4181 -4.2603 -4.2603 0.0046 0.0046 2.7966 2.7966 2.8762 2.8762 2.9940 2.9940 3.5821 3.5821 3.6159 3.6159 4.3032 4.3032 5.4881 5.4881 5.6491 5.6491 6.1110 6.1110 6.5003 6.5003 7.2077 7.2077 7.9016 7.9016 8.8686 8.8686 9.3949 9.3949 11.7056 11.7056 k = 0.5136 0.1303 0.0522 ( 3962 PWs) bands (ev): -5.4241 -5.4241 -4.2647 -4.2647 0.0140 0.0140 2.7928 2.7928 2.8730 2.8730 2.9894 2.9894 3.5827 3.5827 3.6171 3.6171 4.3068 4.3068 5.5469 5.5469 5.7320 5.7320 6.0803 6.0803 6.5150 6.5150 7.1514 7.1514 7.8335 7.8335 8.8820 8.8820 9.4213 9.4213 11.6763 11.6763 k = 0.5068 0.1405 0.0722 ( 3954 PWs) bands (ev): -5.4277 -5.4277 -4.2673 -4.2673 0.0196 0.0196 2.7905 2.7905 2.8711 2.8711 2.9868 2.9868 3.5831 3.5831 3.6179 3.6179 4.3088 4.3088 5.5833 5.5833 5.7995 5.7995 6.0464 6.0464 6.5250 6.5250 7.1155 7.1155 7.7895 7.7895 8.8904 8.8904 9.4383 9.4383 11.6572 11.6572 k = 0.5000 0.1508 0.0923 ( 3946 PWs) bands (ev): -5.4289 -5.4289 -4.2682 -4.2682 0.0215 0.0215 2.7897 2.7897 2.8705 2.8705 2.9859 2.9859 3.5832 3.5832 3.6182 3.6182 4.3094 4.3094 5.5956 5.5956 5.8290 5.8290 6.0285 6.0285 6.5286 6.5286 7.1032 7.1032 7.7743 7.7743 8.8933 8.8933 9.4442 9.4442 11.6505 11.6505 k = 0.5000 0.1508 0.0923 ( 3946 PWs) bands (ev): -5.4289 -5.4289 -4.2682 -4.2682 0.0215 0.0215 2.7897 2.7897 2.8705 2.8705 2.9859 2.9859 3.5832 3.5832 3.6182 3.6182 4.3094 4.3094 5.5956 5.5956 5.8290 5.8290 6.0285 6.0285 6.5286 6.5286 7.1032 7.1032 7.7743 7.7743 8.8933 8.8933 9.4442 9.4442 11.6505 11.6505 k = 0.4783 0.1442 0.0883 ( 3955 PWs) bands (ev): -5.4300 -5.4300 -4.2659 -4.2659 0.0173 0.0173 2.7927 2.7927 2.8705 2.8705 2.9865 2.9865 3.5836 3.5836 3.6181 3.6181 4.3111 4.3111 5.5896 5.5896 5.8359 5.8359 6.0266 6.0266 6.5315 6.5315 7.0986 7.0986 7.7768 7.7768 8.8910 8.8910 9.4412 9.4412 11.6536 11.6536 k = 0.4565 0.1376 0.0843 ( 3958 PWs) bands (ev): -5.4332 -5.4332 -4.2593 -4.2593 0.0046 0.0046 2.8013 2.8013 2.8706 2.8706 2.9885 2.9885 3.5846 3.5846 3.6181 3.6181 4.3160 4.3160 5.5734 5.5734 5.8547 5.8547 6.0210 6.0210 6.5402 6.5402 7.0850 7.0850 7.7842 7.7842 8.8840 8.8840 9.4324 9.4324 11.6626 11.6626 k = 0.4348 0.1311 0.0803 ( 3955 PWs) bands (ev): -5.4385 -5.4385 -4.2484 -4.2484 -0.0160 -0.0160 2.8149 2.8149 2.8707 2.8707 2.9922 2.9922 3.5864 3.5864 3.6180 3.6180 4.3242 4.3242 5.5506 5.5506 5.8818 5.8818 6.0121 6.0121 6.5541 6.5541 7.0630 7.0630 7.7958 7.7958 8.8727 8.8727 9.4179 9.4179 11.6769 11.6769 k = 0.4130 0.1245 0.0763 ( 3955 PWs) bands (ev): -5.4456 -5.4456 -4.2335 -4.2335 -0.0440 -0.0440 2.8322 2.8322 2.8709 2.8709 2.9980 2.9980 3.5888 3.5888 3.6179 3.6179 4.3360 4.3360 5.5243 5.5243 5.9141 5.9141 6.0006 6.0006 6.5726 6.5726 7.0337 7.0337 7.8108 7.8108 8.8573 8.8573 9.3981 9.3981 11.6949 11.6949 k = 0.3913 0.1180 0.0722 ( 3964 PWs) bands (ev): -5.4543 -5.4543 -4.2149 -4.2149 -0.0786 -0.0786 2.8514 2.8514 2.8711 2.8711 3.0068 3.0068 3.5919 3.5919 3.6178 3.6178 4.3514 4.3514 5.4964 5.4964 5.9496 5.9496 5.9870 5.9870 6.5951 6.5951 6.9979 6.9979 7.8283 7.8283 8.8382 8.8382 9.3734 9.3734 11.7140 11.7140 k = 0.3696 0.1114 0.0682 ( 3976 PWs) bands (ev): -5.4644 -5.4644 -4.1931 -4.1931 -0.1189 -0.1189 2.8704 2.8704 2.8713 2.8713 3.0196 3.0196 3.5957 3.5957 3.6176 3.6176 4.3705 4.3705 5.4680 5.4680 5.9720 5.9720 5.9868 5.9868 6.6208 6.6208 6.9568 6.9568 7.8473 7.8473 8.8161 8.8161 9.3444 9.3444 11.7298 11.7298 k = 0.3478 0.1049 0.0642 ( 3988 PWs) bands (ev): -5.4755 -5.4755 -4.1684 -4.1684 -0.1639 -0.1639 2.8715 2.8715 2.8873 2.8873 3.0372 3.0372 3.6001 3.6001 3.6174 3.6174 4.3937 4.3937 5.4399 5.4399 5.9561 5.9561 6.0250 6.0250 6.6491 6.6491 6.9113 6.9113 7.8670 7.8670 8.7916 8.7916 9.3116 9.3116 11.7352 11.7352 k = 0.3261 0.0983 0.0602 ( 3988 PWs) bands (ev): -5.4874 -5.4874 -4.1413 -4.1413 -0.2127 -0.2127 2.8718 2.8718 2.9009 2.9009 3.0598 3.0598 3.6052 3.6052 3.6173 3.6173 4.4210 4.4210 5.4126 5.4126 5.9398 5.9398 6.0633 6.0633 6.6793 6.6793 6.8624 6.8624 7.8866 7.8866 8.7653 8.7653 9.2757 9.2757 11.7221 11.7221 k = 0.3043 0.0918 0.0562 ( 3988 PWs) bands (ev): -5.4998 -5.4998 -4.1123 -4.1123 -0.2641 -0.2641 2.8721 2.8721 2.9110 2.9110 3.0863 3.0863 3.6108 3.6108 3.6171 3.6171 4.4525 4.4525 5.3863 5.3863 5.9234 5.9234 6.1009 6.1009 6.7111 6.7111 6.8111 6.8111 7.9055 7.9055 8.7382 8.7382 9.2373 9.2373 11.6869 11.6869 k = 0.2826 0.0852 0.0522 ( 3983 PWs) bands (ev): -5.5123 -5.5123 -4.0820 -4.0820 -0.3172 -0.3172 2.8725 2.8725 2.9184 2.9184 3.1150 3.1150 3.6168 3.6168 3.6169 3.6169 4.4883 4.4883 5.3612 5.3612 5.9074 5.9074 6.1370 6.1370 6.7437 6.7437 6.7584 6.7584 7.9229 7.9229 8.7111 8.7111 9.1972 9.1972 11.6335 11.6335 k = 0.2609 0.0787 0.0482 ( 3965 PWs) bands (ev): -5.5248 -5.5248 -4.0508 -4.0508 -0.3711 -0.3711 2.8728 2.8728 2.9237 2.9237 3.1443 3.1443 3.6168 3.6168 3.6232 3.6232 4.5283 4.5283 5.3377 5.3377 5.8918 5.8918 6.1704 6.1704 6.7059 6.7059 6.7769 6.7769 7.9382 7.9382 8.6849 8.6849 9.1560 9.1560 11.5686 11.5686 k = 0.2391 0.0721 0.0442 ( 3965 PWs) bands (ev): -5.5370 -5.5370 -4.0193 -4.0193 -0.4248 -0.4248 2.8732 2.8732 2.9275 2.9275 3.1729 3.1729 3.6166 3.6166 3.6299 3.6299 4.5723 4.5723 5.3158 5.3158 5.8769 5.8769 6.1993 6.1993 6.6554 6.6554 6.8101 6.8101 7.9508 7.9508 8.6604 8.6604 9.1144 9.1144 11.4982 11.4982 k = 0.2174 0.0655 0.0401 ( 3983 PWs) bands (ev): -5.5488 -5.5488 -3.9881 -3.9881 -0.4773 -0.4773 2.8735 2.8735 2.9302 2.9302 3.1999 3.1999 3.6164 3.6164 3.6365 3.6365 4.6197 4.6197 5.2958 5.2958 5.8630 5.8630 6.2209 6.2209 6.6099 6.6099 6.8428 6.8428 7.9603 7.9603 8.6385 8.6385 9.0731 9.0731 11.4263 11.4263 k = 0.1957 0.0590 0.0361 ( 3974 PWs) bands (ev): -5.5599 -5.5599 -3.9576 -3.9576 -0.5280 -0.5280 2.8738 2.8738 2.9324 2.9324 3.2246 3.2246 3.6163 3.6163 3.6432 3.6432 4.6699 4.6699 5.2777 5.2777 5.8500 5.8500 6.2314 6.2314 6.5735 6.5735 6.8747 6.8747 7.9662 7.9662 8.6199 8.6199 9.0328 9.0328 11.3558 11.3558 k = 0.1739 0.0524 0.0321 ( 3971 PWs) bands (ev): -5.5702 -5.5702 -3.9283 -3.9283 -0.5758 -0.5758 2.8742 2.8742 2.9339 2.9339 3.2467 3.2467 3.6161 3.6161 3.6496 3.6496 4.7221 4.7221 5.2618 5.2618 5.8381 5.8381 6.2268 6.2268 6.5503 6.5503 6.9052 6.9052 7.9686 7.9686 8.6050 8.6050 8.9943 8.9943 11.2886 11.2886 k = 0.1522 0.0459 0.0281 ( 3962 PWs) bands (ev): -5.5796 -5.5796 -3.9010 -3.9010 -0.6201 -0.6201 2.8745 2.8745 2.9352 2.9352 3.2660 3.2660 3.6160 3.6160 3.6557 3.6557 4.7750 4.7750 5.2483 5.2483 5.8275 5.8275 6.2061 6.2061 6.5419 6.5419 6.9337 6.9337 7.9677 7.9677 8.5938 8.5938 8.9581 8.9581 11.2261 11.2261 k = 0.1304 0.0393 0.0241 ( 3965 PWs) bands (ev): -5.5880 -5.5880 -3.8759 -3.8759 -0.6602 -0.6602 2.8747 2.8747 2.9361 2.9361 3.2824 3.2824 3.6159 3.6159 3.6613 3.6613 4.8271 4.8271 5.2375 5.2375 5.8182 5.8182 6.1728 6.1728 6.5451 6.5451 6.9599 6.9599 7.9639 7.9639 8.5861 8.5861 8.9250 8.9250 11.1695 11.1695 k = 0.1087 0.0328 0.0201 ( 3974 PWs) bands (ev): -5.5952 -5.5952 -3.8538 -3.8538 -0.6954 -0.6954 2.8749 2.8749 2.9368 2.9368 3.2960 3.2960 3.6158 3.6158 3.6661 3.6661 4.8764 4.8764 5.2296 5.2296 5.8102 5.8102 6.1327 6.1327 6.5552 6.5552 6.9832 6.9832 7.9582 7.9582 8.5815 8.5815 8.8955 8.8955 11.1198 11.1198 k = 0.0870 0.0262 0.0161 ( 3968 PWs) bands (ev): -5.6012 -5.6012 -3.8349 -3.8349 -0.7251 -0.7251 2.8751 2.8751 2.9374 2.9374 3.3070 3.3070 3.6157 3.6157 3.6702 3.6702 4.9209 4.9209 5.2248 5.2248 5.8035 5.8035 6.0913 6.0913 6.5677 6.5677 7.0031 7.0031 7.9516 7.9516 8.5792 8.5792 8.8705 8.8705 11.0780 11.0780 k = 0.0652 0.0197 0.0120 ( 3971 PWs) bands (ev): -5.6059 -5.6059 -3.8198 -3.8198 -0.7487 -0.7487 2.8753 2.8753 2.9377 2.9377 3.3154 3.3154 3.6156 3.6156 3.6735 3.6735 4.9580 4.9580 5.2231 5.2231 5.7984 5.7984 6.0532 6.0532 6.5797 6.5797 7.0192 7.0192 7.9450 7.9450 8.5784 8.5784 8.8503 8.8503 11.0447 11.0447 k = 0.0435 0.0131 0.0080 ( 3983 PWs) bands (ev): -5.6093 -5.6093 -3.8087 -3.8087 -0.7660 -0.7660 2.8753 2.8753 2.9380 2.9380 3.3213 3.3213 3.6156 3.6156 3.6759 3.6759 4.9855 4.9855 5.2239 5.2239 5.7946 5.7946 6.0223 6.0223 6.5895 6.5895 7.0309 7.0309 7.9396 7.9396 8.5784 8.5784 8.8356 8.8356 11.0204 11.0204 k = 0.0217 0.0066 0.0040 ( 3995 PWs) bands (ev): -5.6114 -5.6114 -3.8020 -3.8020 -0.7764 -0.7764 2.8754 2.8754 2.9381 2.9381 3.3248 3.3248 3.6155 3.6155 3.6773 3.6773 5.0023 5.0023 5.2256 5.2256 5.7924 5.7924 6.0022 6.0022 6.5957 6.5957 7.0381 7.0381 7.9359 7.9359 8.5786 8.5786 8.8266 8.8266 11.0057 11.0057 k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -5.6121 -5.6121 -3.7997 -3.7997 -0.7799 -0.7799 2.8754 2.8754 2.9381 2.9381 3.3260 3.3260 3.6155 3.6155 3.6778 3.6778 5.0079 5.0079 5.2264 5.2264 5.7917 5.7917 5.9952 5.9952 6.5979 6.5979 7.0406 7.0406 7.9347 7.9347 8.5787 8.5787 8.8235 8.8235 11.0007 11.0007 k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -5.6121 -5.6121 -3.7997 -3.7997 -0.7799 -0.7799 2.8754 2.8754 2.9381 2.9381 3.3260 3.3260 3.6155 3.6155 3.6778 3.6778 5.0079 5.0079 5.2264 5.2264 5.7917 5.7917 5.9952 5.9952 6.5979 6.5979 7.0406 7.0406 7.9347 7.9347 8.5787 8.5787 8.8235 8.8235 11.0007 11.0007 k = 0.0067-0.0102-0.0199 ( 3989 PWs) bands (ev): -5.6109 -5.6109 -3.7991 -3.7991 -0.7798 -0.7798 2.8752 2.8752 2.9377 2.9377 3.3255 3.3255 3.6148 3.6148 3.6774 3.6774 4.9800 4.9800 5.2365 5.2365 5.8059 5.8059 5.9983 5.9983 6.5905 6.5905 7.0245 7.0245 7.9477 7.9477 8.5861 8.5861 8.8221 8.8221 11.0114 11.0114 k = 0.0135-0.0203-0.0398 ( 3977 PWs) bands (ev): -5.6072 -5.6072 -3.7974 -3.7974 -0.7796 -0.7796 2.8743 2.8743 2.9365 2.9365 3.3239 3.3239 3.6129 3.6129 3.6762 3.6762 4.9116 4.9116 5.2551 5.2551 5.8418 5.8418 6.0107 6.0107 6.5686 6.5686 6.9810 6.9810 7.9818 7.9818 8.6072 8.6072 8.8200 8.8200 11.0429 11.0429 k = 0.0202-0.0305-0.0597 ( 3971 PWs) bands (ev): -5.6010 -5.6010 -3.7946 -3.7946 -0.7792 -0.7792 2.8728 2.8728 2.9345 2.9345 3.3213 3.3213 3.6095 3.6095 3.6743 3.6743 4.8229 4.8229 5.2701 5.2701 5.8796 5.8796 6.0420 6.0420 6.5329 6.5329 6.9209 6.9209 8.0255 8.0255 8.6375 8.6375 8.8245 8.8245 11.0935 11.0935 k = 0.0270-0.0406-0.0796 ( 3961 PWs) bands (ev): -5.5924 -5.5924 -3.7907 -3.7907 -0.7788 -0.7788 2.8706 2.8706 2.9319 2.9319 3.3175 3.3175 3.6044 3.6044 3.6718 3.6718 4.7249 4.7249 5.2787 5.2787 5.8993 5.8993 6.0994 6.0994 6.4868 6.4868 6.8548 6.8548 8.0687 8.0687 8.6637 8.6637 8.8516 8.8516 11.1609 11.1609 k = 0.0337-0.0508-0.0996 ( 3973 PWs) bands (ev): -5.5814 -5.5814 -3.7857 -3.7857 -0.7784 -0.7784 2.8675 2.8675 2.9285 2.9285 3.3125 3.3125 3.5972 3.5972 3.6688 3.6688 4.6238 4.6238 5.2814 5.2814 5.8985 5.8985 6.1691 6.1691 6.4397 6.4397 6.7906 6.7906 8.1057 8.1057 8.6729 8.6729 8.9147 8.9147 11.2420 11.2420 k = 0.0404-0.0610-0.1195 ( 3977 PWs) bands (ev): -5.5679 -5.5679 -3.7797 -3.7797 -0.7782 -0.7782 2.8634 2.8634 2.9246 2.9246 3.3061 3.3061 3.5877 3.5877 3.6655 3.6655 4.5234 4.5234 5.2781 5.2781 5.8801 5.8801 6.2215 6.2215 6.4120 6.4120 6.7355 6.7355 8.1352 8.1352 8.6692 8.6692 9.0079 9.0079 11.3337 11.3337 k = 0.0472-0.0711-0.1394 ( 3969 PWs) bands (ev): -5.5520 -5.5520 -3.7726 -3.7726 -0.7782 -0.7782 2.8581 2.8581 2.9202 2.9202 3.2981 3.2981 3.5755 3.5755 3.6622 3.6622 4.4263 4.4263 5.2683 5.2683 5.8430 5.8430 6.2306 6.2306 6.4174 6.4174 6.7044 6.7044 8.1589 8.1589 8.6614 8.6614 9.1188 9.1188 11.4325 11.4325 k = 0.0539-0.0813-0.1593 ( 3969 PWs) bands (ev): -5.5336 -5.5336 -3.7645 -3.7645 -0.7786 -0.7786 2.8517 2.8517 2.9150 2.9150 3.2884 3.2884 3.5603 3.5603 3.6588 3.6588 4.3347 4.3347 5.2508 5.2508 5.7866 5.7866 6.2184 6.2184 6.4118 6.4118 6.7217 6.7217 8.1791 8.1791 8.6547 8.6547 9.2385 9.2385 11.5346 11.5346 k = 0.0607-0.0915-0.1792 ( 3977 PWs) bands (ev): -5.5129 -5.5129 -3.7555 -3.7555 -0.7797 -0.7797 2.8440 2.8440 2.9090 2.9090 3.2764 3.2764 3.5422 3.5422 3.6555 3.6555 4.2505 4.2505 5.2236 5.2236 5.7157 5.7157 6.2085 6.2085 6.3701 6.3701 6.7866 6.7866 8.1984 8.1984 8.6513 8.6513 9.3607 9.3607 11.6355 11.6355 k = 0.0674-0.1016-0.1991 ( 3977 PWs) bands (ev): -5.4898 -5.4898 -3.7456 -3.7456 -0.7816 -0.7816 2.8353 2.8353 2.9018 2.9018 3.2619 3.2619 3.5214 3.5214 3.6522 3.6522 4.1750 4.1750 5.1842 5.1842 5.6383 5.6383 6.1973 6.1973 6.3159 6.3159 6.8736 6.8736 8.2191 8.2191 8.6521 8.6521 9.4804 9.4804 11.7298 11.7298 k = 0.0741-0.1118-0.2190 ( 3969 PWs) bands (ev): -5.4643 -5.4643 -3.7348 -3.7348 -0.7846 -0.7846 2.8255 2.8255 2.8927 2.8927 3.2447 3.2447 3.4988 3.4988 3.6491 3.6491 4.1091 4.1091 5.1301 5.1301 5.5624 5.5624 6.1556 6.1556 6.2889 6.2889 6.9669 6.9669 8.2430 8.2430 8.6572 8.6572 9.5932 9.5932 11.8103 11.8103 k = 0.0809-0.1219-0.2389 ( 3977 PWs) bands (ev): -5.4365 -5.4365 -3.7233 -3.7233 -0.7888 -0.7888 2.8147 2.8147 2.8810 2.8810 3.2248 3.2248 3.4755 3.4755 3.6459 3.6459 4.0529 4.0529 5.0602 5.0602 5.4934 5.4934 6.0762 6.0762 6.2994 6.2994 7.0595 7.0595 8.2717 8.2717 8.6667 8.6667 9.6950 9.6950 11.8687 11.8687 k = 0.0876-0.1321-0.2589 ( 3977 PWs) bands (ev): -5.4064 -5.4064 -3.7111 -3.7111 -0.7947 -0.7947 2.8032 2.8032 2.8660 2.8660 3.2027 3.2027 3.4526 3.4526 3.6427 3.6427 4.0060 4.0060 4.9760 4.9760 5.4323 5.4323 5.9807 5.9807 6.3270 6.3270 7.1478 7.1478 8.3062 8.3062 8.6803 8.6803 9.7821 9.7821 11.8978 11.8978 k = 0.0944-0.1423-0.2788 ( 3977 PWs) bands (ev): -5.3740 -5.3740 -3.6982 -3.6982 -0.8024 -0.8024 2.7911 2.7911 2.8469 2.8469 3.1799 3.1799 3.4313 3.4313 3.6394 3.6394 3.9674 3.9674 4.8810 4.8810 5.3779 5.3779 5.8777 5.8777 6.3633 6.3633 7.2300 7.2300 8.3469 8.3469 8.6978 8.6978 9.8513 9.8513 11.8950 11.8950 k = 0.1011-0.1524-0.2987 ( 3965 PWs) bands (ev): -5.3393 -5.3393 -3.6847 -3.6847 -0.8122 -0.8122 2.7783 2.7783 2.8234 2.8234 3.1580 3.1580 3.4120 3.4120 3.6360 3.6360 3.9358 3.9358 4.7790 4.7790 5.3274 5.3274 5.7705 5.7705 6.4056 6.4056 7.3049 7.3049 8.3940 8.3940 8.7191 8.7191 9.9005 9.9005 11.8631 11.8631 k = 0.1078-0.1626-0.3186 ( 3969 PWs) bands (ev): -5.3024 -5.3024 -3.6708 -3.6708 -0.8245 -0.8245 2.7646 2.7646 2.7960 2.7960 3.1385 3.1385 3.3945 3.3945 3.6324 3.6324 3.9100 3.9100 4.6734 4.6734 5.2787 5.2787 5.6609 5.6609 6.4522 6.4522 7.3722 7.3722 8.4466 8.4466 8.7443 8.7443 9.9286 9.9286 11.8069 11.8069 k = 0.1146-0.1727-0.3385 ( 3969 PWs) bands (ev): -5.2633 -5.2633 -3.6565 -3.6565 -0.8395 -0.8395 2.7477 2.7477 2.7682 2.7682 3.1222 3.1222 3.3786 3.3786 3.6286 3.6286 3.8887 3.8887 4.5667 4.5667 5.2301 5.2301 5.5503 5.5503 6.5022 6.5022 7.4318 7.4318 8.5036 8.5036 8.7736 8.7736 9.9362 9.9362 11.7320 11.7320 k = 0.1213-0.1829-0.3584 ( 3975 PWs) bands (ev): -5.2221 -5.2221 -3.6419 -3.6419 -0.8575 -0.8575 2.7211 2.7211 2.7479 2.7479 3.1093 3.1093 3.3639 3.3639 3.6244 3.6244 3.8711 3.8711 4.4606 4.4606 5.1802 5.1802 5.4400 5.4400 6.5547 6.5547 7.4842 7.4842 8.5631 8.5631 8.8074 8.8074 9.9251 9.9251 11.6441 11.6441 k = 0.1281-0.1931-0.3783 ( 3969 PWs) bands (ev): -5.1787 -5.1787 -3.6271 -3.6271 -0.8786 -0.8786 2.6884 2.6884 2.7336 2.7336 3.0996 3.0996 3.3499 3.3499 3.6198 3.6198 3.8561 3.8561 4.3566 4.3566 5.1279 5.1279 5.3316 5.3316 6.6089 6.6089 7.5301 7.5301 8.6226 8.6226 8.8464 8.8464 9.8982 9.8982 11.5482 11.5482 k = 0.1348-0.2032-0.3982 ( 3965 PWs) bands (ev): -5.1333 -5.1333 -3.6122 -3.6122 -0.9032 -0.9032 2.6554 2.6554 2.7211 2.7211 3.0923 3.0923 3.3362 3.3362 3.6146 3.6146 3.8432 3.8432 4.2557 4.2557 5.0714 5.0714 5.2274 5.2274 6.6640 6.6640 7.5702 7.5702 8.6797 8.6797 8.8913 8.8913 9.8587 9.8587 11.4486 11.4486 k = 0.1415-0.2134-0.4182 ( 3967 PWs) bands (ev): -5.0859 -5.0859 -3.5974 -3.5974 -0.9312 -0.9312 2.6247 2.6247 2.7095 2.7095 3.0870 3.0870 3.3225 3.3225 3.6086 3.6086 3.8317 3.8317 4.1588 4.1588 5.0074 5.0074 5.1314 5.1314 6.7190 6.7190 7.6052 7.6052 8.7323 8.7323 8.9421 8.9421 9.8103 9.8103 11.3483 11.3483 k = 0.1483-0.2236-0.4381 ( 3967 PWs) bands (ev): -5.0366 -5.0366 -3.5826 -3.5826 -0.9629 -0.9629 2.5974 2.5974 2.6986 2.6986 3.0830 3.0830 3.3085 3.3085 3.6015 3.6015 3.8208 3.8208 4.0671 4.0671 4.9318 4.9318 5.0485 5.0485 6.7732 6.7732 7.6357 7.6357 8.7796 8.7796 8.9977 8.9977 9.7563 9.7563 11.2500 11.2500 k = 0.1550-0.2337-0.4580 ( 3967 PWs) bands (ev): -4.9854 -4.9854 -3.5682 -3.5682 -0.9981 -0.9981 2.5744 2.5744 2.6885 2.6885 3.0801 3.0801 3.2939 3.2939 3.5928 3.5928 3.8093 3.8093 3.9823 3.9823 4.8455 4.8455 4.9787 4.9787 6.8255 6.8255 7.6623 7.6623 8.8218 8.8218 9.0557 9.0557 9.7001 9.7001 11.1559 11.1559 k = 0.1618-0.2439-0.4779 ( 3959 PWs) bands (ev): -4.9324 -4.9324 -3.5540 -3.5540 -1.0370 -1.0370 2.5560 2.5560 2.6793 2.6793 3.0778 3.0778 3.2787 3.2787 3.5818 3.5818 3.7940 3.7940 3.9082 3.9082 4.7545 4.7545 4.9170 4.9170 6.8747 6.8747 7.6852 7.6852 8.8596 8.8596 9.1133 9.1133 9.6449 9.6449 11.0681 11.0681 k = 0.1685-0.2540-0.4978 ( 3961 PWs) bands (ev): -4.8778 -4.8778 -3.5404 -3.5404 -1.0793 -1.0793 2.5424 2.5424 2.6710 2.6710 3.0760 3.0760 3.2625 3.2625 3.5673 3.5673 3.7664 3.7664 3.8545 3.8545 4.6638 4.6638 4.8591 4.8591 6.9198 6.9198 7.7047 7.7047 8.8934 8.8934 9.1674 9.1674 9.5936 9.5936 10.9889 10.9889 k = 0.1752-0.2642-0.5177 ( 3961 PWs) bands (ev): -4.8214 -4.8214 -3.5273 -3.5273 -1.1248 -1.1248 2.5333 2.5333 2.6637 2.6637 3.0745 3.0745 3.2455 3.2455 3.5474 3.5474 3.7220 3.7220 3.8276 3.8276 4.5765 4.5765 4.8033 4.8033 6.9592 6.9592 7.7210 7.7210 8.9235 8.9235 9.2152 9.2152 9.5491 9.5491 10.9204 10.9204 k = 0.1820-0.2744-0.5376 ( 3959 PWs) bands (ev): -4.7636 -4.7636 -3.5149 -3.5149 -1.1734 -1.1734 2.5282 2.5282 2.6577 2.6577 3.0731 3.0731 3.2277 3.2277 3.5197 3.5197 3.6751 3.6751 3.8153 3.8153 4.4942 4.4942 4.7487 4.7487 6.9918 6.9918 7.7339 7.7339 8.9499 8.9499 9.2545 9.2545 9.5139 9.5139 10.8647 10.8647 k = 0.1887-0.2845-0.5575 ( 3957 PWs) bands (ev): -4.7044 -4.7044 -3.5033 -3.5033 -1.2247 -1.2247 2.5263 2.5263 2.6532 2.6532 3.0720 3.0720 3.2091 3.2091 3.4828 3.4828 3.6360 3.6360 3.8085 3.8085 4.4182 4.4182 4.6954 4.6954 7.0160 7.0160 7.7434 7.7434 8.9728 8.9728 9.2837 9.2837 9.4894 9.4894 10.8239 10.8239 k = 0.1955-0.2947-0.5775 ( 3947 PWs) bands (ev): -4.6439 -4.6439 -3.4927 -3.4927 -1.2784 -1.2784 2.5264 2.5264 2.6504 2.6504 3.0710 3.0710 3.1902 3.1902 3.4388 3.4388 3.6052 3.6052 3.8045 3.8045 4.3493 4.3493 4.6434 4.6434 7.0306 7.0306 7.7493 7.7493 8.9926 8.9926 9.3032 9.3032 9.4752 9.4752 10.7995 10.7995 k = 0.2022-0.3048-0.5974 ( 3951 PWs) bands (ev): -4.5822 -4.5822 -3.4830 -3.4830 -1.3341 -1.3341 2.5272 2.5272 2.6497 2.6497 3.0703 3.0703 3.1713 3.1713 3.3917 3.3917 3.5799 3.5799 3.8024 3.8024 4.2880 4.2880 4.5928 4.5928 7.0345 7.0345 7.7516 7.7516 9.0101 9.0101 9.3145 9.3145 9.4696 9.4696 10.7924 10.7924 k = 0.2089-0.3150-0.6173 ( 3957 PWs) bands (ev): -4.5196 -4.5196 -3.4745 -3.4745 -1.3915 -1.3915 2.5273 2.5273 2.6509 2.6509 3.0699 3.0699 3.1527 3.1527 3.3449 3.3449 3.5572 3.5572 3.8021 3.8021 4.2347 4.2347 4.5440 4.5440 7.0270 7.0270 7.7499 7.7499 9.0260 9.0260 9.3195 9.3195 9.4713 9.4713 10.8022 10.8022 k = 0.2157-0.3252-0.6372 ( 3953 PWs) bands (ev): -4.4561 -4.4561 -3.4672 -3.4672 -1.4502 -1.4502 2.5257 2.5257 2.6535 2.6535 3.0701 3.0701 3.1346 3.1346 3.3012 3.3012 3.5358 3.5358 3.8034 3.8034 4.1894 4.1894 4.4974 4.4974 7.0079 7.0079 7.7440 7.7440 9.0403 9.0403 9.3193 9.3193 9.4808 9.4808 10.8279 10.8279 k = 0.2224-0.3353-0.6571 ( 3955 PWs) bands (ev): -4.3920 -4.3920 -3.4611 -3.4611 -1.5097 -1.5097 2.5218 2.5218 2.6560 2.6560 3.0707 3.0707 3.1164 3.1164 3.2635 3.2635 3.5155 3.5155 3.8063 3.8063 4.1518 4.1518 4.4532 4.4532 6.9773 6.9773 7.7338 7.7338 9.0516 9.0516 9.3165 9.3165 9.4988 9.4988 10.8675 10.8675 k = 0.2292-0.3455-0.6770 ( 3957 PWs) bands (ev): -4.3275 -4.3275 -3.4563 -3.4563 -1.5695 -1.5695 2.5157 2.5157 2.6564 2.6564 3.0701 3.0701 3.0981 3.0981 3.2354 3.2354 3.4963 3.4963 3.8108 3.8108 4.1215 4.1215 4.4119 4.4119 6.9359 6.9359 7.7191 7.7191 9.0564 9.0564 9.3157 9.3157 9.5253 9.5253 10.9190 10.9190 k = 0.2359-0.3556-0.6969 ( 3957 PWs) bands (ev): -4.2628 -4.2628 -3.4529 -3.4529 -1.6294 -1.6294 2.5078 2.5078 2.6528 2.6528 3.0574 3.0574 3.0888 3.0888 3.2201 3.2201 3.4786 3.4786 3.8167 3.8167 4.0980 4.0980 4.3741 4.3741 6.8846 6.8846 7.6997 7.6997 9.0511 9.0511 9.3219 9.3219 9.5603 9.5603 10.9803 10.9803 k = 0.2426-0.3658-0.7168 ( 3949 PWs) bands (ev): -4.1982 -4.1982 -3.4510 -3.4510 -1.6887 -1.6887 2.4983 2.4983 2.6436 2.6436 3.0291 3.0291 3.0927 3.0927 3.2176 3.2176 3.4633 3.4633 3.8237 3.8237 4.0809 4.0809 4.3402 4.3402 6.8247 6.8247 7.6754 7.6754 9.0347 9.0347 9.3364 9.3364 9.6037 9.6037 11.0496 11.0496 k = 0.2494-0.3760-0.7367 ( 3935 PWs) bands (ev): -4.1341 -4.1341 -3.4505 -3.4505 -1.7472 -1.7472 2.4878 2.4878 2.6284 2.6284 2.9956 2.9956 3.1014 3.1014 3.2249 3.2249 3.4511 3.4511 3.8315 3.8315 4.0700 4.0700 4.3112 4.3112 6.7574 6.7574 7.6462 7.6462 9.0095 9.0095 9.3568 9.3568 9.6560 9.6560 11.1252 11.1252 k = 0.2561-0.3861-0.7567 ( 3951 PWs) bands (ev): -4.0706 -4.0706 -3.4514 -3.4514 -1.8043 -1.8043 2.4763 2.4763 2.6077 2.6077 2.9604 2.9604 3.1129 3.1129 3.2382 3.2382 3.4436 3.4436 3.8391 3.8391 4.0649 4.0649 4.2880 4.2880 6.6839 6.6839 7.6120 7.6120 8.9788 8.9788 9.3791 9.3791 9.7174 9.7174 11.2059 11.2059 k = 0.2629-0.3963-0.7766 ( 3949 PWs) bands (ev): -4.0083 -4.0083 -3.4537 -3.4537 -1.8595 -1.8595 2.4639 2.4639 2.5831 2.5831 2.9249 2.9249 3.1264 3.1264 3.2533 3.2533 3.4424 3.4424 3.8460 3.8460 4.0653 4.0653 4.2724 4.2724 6.6053 6.6053 7.5729 7.5729 8.9453 8.9453 9.4002 9.4002 9.7877 9.7877 11.2907 11.2907 k = 0.2696-0.4065-0.7965 ( 3949 PWs) bands (ev): -3.9476 -3.9476 -3.4575 -3.4575 -1.9123 -1.9123 2.4502 2.4502 2.5567 2.5567 2.8894 2.8894 3.1411 3.1411 3.2665 3.2665 3.4495 3.4495 3.8513 3.8513 4.0699 4.0699 4.2668 4.2668 6.5227 6.5227 7.5290 7.5290 8.9110 8.9110 9.4183 9.4183 9.8661 9.8661 11.3787 11.3787 k = 0.2763-0.4166-0.8164 ( 3949 PWs) bands (ev): -3.8889 -3.8889 -3.4626 -3.4626 -1.9624 -1.9624 2.4342 2.4342 2.5314 2.5314 2.8539 2.8539 3.1562 3.1562 3.2757 3.2757 3.4658 3.4658 3.8547 3.8547 4.0764 4.0764 4.2741 4.2741 6.4370 6.4370 7.4803 7.4803 8.8771 8.8771 9.4327 9.4327 9.9514 9.9514 11.4691 11.4691 k = 0.2831-0.4268-0.8363 ( 3943 PWs) bands (ev): -3.8328 -3.8328 -3.4691 -3.4691 -2.0090 -2.0090 2.4151 2.4151 2.5098 2.5098 2.8183 2.8183 3.1705 3.1705 3.2810 3.2810 3.4902 3.4902 3.8560 3.8560 4.0831 4.0831 4.2969 4.2969 6.3490 6.3490 7.4273 7.4273 8.8443 8.8443 9.4430 9.4430 10.0422 10.0422 11.5614 11.5614 k = 0.2898-0.4369-0.8562 ( 3957 PWs) bands (ev): -3.7798 -3.7798 -3.4769 -3.4769 -2.0518 -2.0518 2.3923 2.3923 2.4938 2.4938 2.7824 2.7824 3.1826 3.1826 3.2843 3.2843 3.5203 3.5203 3.8557 3.8557 4.0892 4.0892 4.3354 4.3354 6.2593 6.2593 7.3700 7.3700 8.8129 8.8129 9.4492 9.4492 10.1372 10.1372 11.6550 11.6550 k = 0.2966-0.4471-0.8761 ( 3949 PWs) bands (ev): -3.7306 -3.7306 -3.4859 -3.4859 -2.0901 -2.0901 2.3673 2.3673 2.4831 2.4831 2.7462 2.7462 3.1914 3.1914 3.2876 3.2876 3.5540 3.5540 3.8543 3.8543 4.0961 4.0961 4.3885 4.3885 6.1685 6.1685 7.3089 7.3089 8.7832 8.7832 9.4516 9.4516 10.2349 10.2349 11.7493 11.7493 k = 0.3033-0.4573-0.8960 ( 3949 PWs) bands (ev): -3.6857 -3.6857 -3.4959 -3.4959 -2.1234 -2.1234 2.3420 2.3420 2.4767 2.4767 2.7099 2.7099 3.1962 3.1962 3.2921 3.2921 3.5891 3.5891 3.8524 3.8524 4.1058 4.1058 4.4538 4.4538 6.0772 6.0772 7.2441 7.2441 8.7551 8.7551 9.4502 9.4502 10.3341 10.3341 11.8435 11.8435 k = 0.3100-0.4674-0.9160 ( 3959 PWs) bands (ev): -3.6459 -3.6459 -3.5070 -3.5070 -2.1512 -2.1512 2.3182 2.3182 2.4735 2.4735 2.6736 2.6736 3.1971 3.1971 3.2979 3.2979 3.6239 3.6239 3.8506 3.8506 4.1201 4.1201 4.5295 4.5295 5.9859 5.9859 7.1759 7.1759 8.7289 8.7289 9.4454 9.4454 10.4333 10.4333 11.9370 11.9370 k = 0.3168-0.4776-0.9359 ( 3959 PWs) bands (ev): -3.6115 -3.6115 -3.5190 -3.5190 -2.1731 -2.1731 2.2970 2.2970 2.4726 2.4726 2.6379 2.6379 3.1951 3.1951 3.3042 3.3042 3.6566 3.6566 3.8496 3.8496 4.1409 4.1409 4.6138 4.6138 5.8950 5.8950 7.1046 7.1046 8.7043 8.7043 9.4373 9.4373 10.5310 10.5310 12.0288 12.0288 k = 0.3235-0.4877-0.9558 ( 3959 PWs) bands (ev): -3.5832 -3.5832 -3.5318 -3.5318 -2.1888 -2.1888 2.2794 2.2794 2.4728 2.4728 2.6035 2.6035 3.1911 3.1911 3.3101 3.3101 3.6853 3.6853 3.8500 3.8500 4.1697 4.1697 4.7055 4.7055 5.8049 5.8049 7.0304 7.0304 8.6813 8.6813 9.4264 9.4264 10.6254 10.6254 12.1173 12.1173 k = 0.3303-0.4979-0.9757 ( 3965 PWs) bands (ev): -3.5616 -3.5616 -3.5447 -3.5447 -2.1981 -2.1981 2.2662 2.2662 2.4720 2.4720 2.5726 2.5726 3.1860 3.1860 3.3152 3.3152 3.7084 3.7084 3.8523 3.8523 4.2075 4.2075 4.8032 4.8032 5.7160 5.7160 6.9535 6.9535 8.6600 8.6600 9.4128 9.4128 10.7145 10.7145 12.2003 12.2003 k = 0.3370-0.5081-0.9956 ( 3963 PWs) bands (ev): -3.5609 -3.5609 -3.5435 -3.5435 -2.2013 -2.2013 2.2578 2.2578 2.4658 2.4658 2.5494 2.5494 3.1801 3.1801 3.3191 3.3191 3.7252 3.7252 3.8567 3.8567 4.2548 4.2548 4.9061 4.9061 5.6289 5.6289 6.8739 6.8739 8.6404 8.6404 9.3969 9.3969 10.7957 10.7957 12.2739 12.2739 k = 0.3437-0.5182-1.0155 ( 3963 PWs) bands (ev): -3.5749 -3.5749 -3.5341 -3.5341 -2.1986 -2.1986 2.2545 2.2545 2.4489 2.4489 2.5396 2.5396 3.1739 3.1739 3.3217 3.3217 3.7360 3.7360 3.8629 3.8629 4.3110 4.3110 5.0132 5.0132 5.5443 5.5443 6.7919 6.7919 8.6225 8.6225 9.3791 9.3791 10.8660 10.8660 12.3302 12.3302 k = 0.6563-0.3675-0.9232 ( 3963 PWs) bands (ev): -3.5749 -3.5749 -3.5341 -3.5341 -2.1986 -2.1986 2.2545 2.2545 2.4489 2.4489 2.5396 2.5396 3.1739 3.1739 3.3217 3.3217 3.7360 3.7360 3.8629 3.8629 4.3110 4.3110 5.0132 5.0132 5.5443 5.5443 6.7919 6.7919 8.6225 8.6225 9.3791 9.3791 10.8660 10.8660 12.3302 12.3302 k = 0.6495-0.3449-0.9232 ( 3967 PWs) bands (ev): -3.5900 -3.5900 -3.5300 -3.5300 -2.1904 -2.1904 2.2567 2.2567 2.4223 2.4223 2.5418 2.5418 3.1675 3.1675 3.3231 3.3231 3.7420 3.7420 3.8701 3.8701 4.3754 4.3754 5.1245 5.1245 5.4625 5.4625 6.7069 6.7069 8.6062 8.6062 9.3594 9.3594 10.9224 10.9224 12.3522 12.3522 k = 0.6427-0.3224-0.9232 ( 3971 PWs) bands (ev): -3.6053 -3.6053 -3.5309 -3.5309 -2.1776 -2.1776 2.2645 2.2645 2.3917 2.3917 2.5510 2.5510 3.1611 3.1611 3.3234 3.3234 3.7446 3.7446 3.8776 3.8776 4.4454 4.4454 5.2377 5.2377 5.3861 5.3861 6.6197 6.6197 8.5918 8.5918 9.3383 9.3383 10.9604 10.9604 12.3121 12.3121 k = 0.6359-0.2999-0.9232 ( 3973 PWs) bands (ev): -3.6208 -3.6208 -3.5363 -3.5363 -2.1608 -2.1608 2.2773 2.2773 2.3609 2.3609 2.5643 2.5643 3.1548 3.1548 3.3227 3.3227 3.7451 3.7451 3.8847 3.8847 4.5179 4.5179 5.3094 5.3094 5.3599 5.3599 6.5306 6.5306 8.5795 8.5795 9.3161 9.3161 10.9760 10.9760 12.2094 12.2094 k = 0.6291-0.2774-0.9232 ( 3979 PWs) bands (ev): -3.6364 -3.6364 -3.5455 -3.5455 -2.1411 -2.1411 2.2905 2.2905 2.3359 2.3359 2.5802 2.5802 3.1487 3.1487 3.3213 3.3213 3.7443 3.7443 3.8913 3.8913 4.5878 4.5878 5.2543 5.2543 5.4722 5.4722 6.4402 6.4402 8.5694 8.5694 9.2931 9.2931 10.9664 10.9664 12.0758 12.0758 k = 0.6223-0.2548-0.9232 ( 3980 PWs) bands (ev): -3.6519 -3.6519 -3.5577 -3.5577 -2.1193 -2.1193 2.2815 2.2815 2.3400 2.3400 2.5981 2.5981 3.1427 3.1427 3.3194 3.3194 3.7429 3.7429 3.8974 3.8974 4.6471 4.6471 5.2144 5.2144 5.5866 5.5866 6.3496 6.3496 8.5618 8.5618 9.2696 9.2696 10.9297 10.9297 11.9330 11.9330 k = 0.6155-0.2323-0.9232 ( 3970 PWs) bands (ev): -3.6671 -3.6671 -3.5722 -3.5722 -2.0961 -2.0961 2.2547 2.2547 2.3691 2.3691 2.6178 2.6178 3.1371 3.1371 3.3172 3.3172 3.7411 3.7411 3.9029 3.9029 4.6843 4.6843 5.2037 5.2037 5.6966 5.6966 6.2615 6.2615 8.5569 8.5569 9.2459 9.2459 10.8666 10.8666 11.7904 11.7904 k = 0.6087-0.2098-0.9232 ( 3976 PWs) bands (ev): -3.6821 -3.6821 -3.5883 -3.5883 -2.0722 -2.0722 2.2258 2.2258 2.4077 2.4077 2.6389 2.6389 3.1318 3.1318 3.3149 3.3149 3.7391 3.7391 3.9078 3.9078 4.6903 4.6903 5.2312 5.2312 5.7932 5.7932 6.1843 6.1843 8.5551 8.5551 9.2222 9.2222 10.7791 10.7791 11.6517 11.6517 k = 0.6019-0.1872-0.9232 ( 3970 PWs) bands (ev): -3.6967 -3.6967 -3.6055 -3.6055 -2.0484 -2.0484 2.1975 2.1975 2.4532 2.4532 2.6613 2.6613 3.1268 3.1268 3.3127 3.3127 3.7371 3.7371 3.9122 3.9122 4.6672 4.6672 5.2940 5.2940 5.8499 5.8499 6.1438 6.1438 8.5566 8.5566 9.1987 9.1987 10.6706 10.6706 11.5189 11.5189 k = 0.5951-0.1647-0.9232 ( 3984 PWs) bands (ev): -3.7107 -3.7107 -3.6233 -3.6233 -2.0250 -2.0250 2.1703 2.1703 2.5046 2.5046 2.6846 2.6846 3.1222 3.1222 3.3108 3.3108 3.7352 3.7352 3.9159 3.9159 4.6252 4.6252 5.3812 5.3812 5.8297 5.8297 6.1767 6.1767 8.5618 8.5618 9.1757 9.1757 10.5453 10.5453 11.3932 11.3932 k = 0.5883-0.1422-0.9232 ( 3982 PWs) bands (ev): -3.7242 -3.7242 -3.6412 -3.6412 -2.0025 -2.0025 2.1445 2.1445 2.5614 2.5614 2.7090 2.7090 3.1181 3.1181 3.3095 3.3095 3.7335 3.7335 3.9191 3.9191 4.5734 4.5734 5.4816 5.4816 5.7575 5.7575 6.2594 6.2594 8.5709 8.5709 9.1533 9.1533 10.4070 10.4070 11.2749 11.2749 k = 0.5815-0.1196-0.9232 ( 3982 PWs) bands (ev): -3.7370 -3.7370 -3.6589 -3.6589 -1.9812 -1.9812 2.1202 2.1202 2.6226 2.6226 2.7343 2.7343 3.1147 3.1147 3.3091 3.3091 3.7321 3.7321 3.9217 3.9217 4.5173 4.5173 5.5720 5.5720 5.6847 5.6847 6.3571 6.3571 8.5841 8.5841 9.1316 9.1316 10.2595 10.2595 11.1646 11.1646 k = 0.5747-0.0971-0.9232 ( 3980 PWs) bands (ev): -3.7491 -3.7491 -3.6760 -3.6760 -1.9613 -1.9613 2.0976 2.0976 2.6862 2.6862 2.7615 2.7615 3.1119 3.1119 3.3100 3.3100 3.7308 3.7308 3.9233 3.9233 4.4602 4.4602 5.5320 5.5320 5.7405 5.7405 6.4570 6.4570 8.6014 8.6014 9.1108 9.1108 10.1062 10.1062 11.0624 11.0624 k = 0.5679-0.0746-0.9232 ( 3986 PWs) bands (ev): -3.7604 -3.7604 -3.6923 -3.6923 -1.9430 -1.9430 2.0768 2.0768 2.7461 2.7461 2.7952 2.7952 3.1101 3.1101 3.3126 3.3126 3.7298 3.7298 3.9239 3.9239 4.4042 4.4042 5.4304 5.4304 5.8575 5.8575 6.5548 6.5548 8.6226 8.6226 9.0908 9.0908 9.9506 9.9506 10.9685 10.9685 k = 0.5611-0.0520-0.9232 ( 3986 PWs) bands (ev): -3.7707 -3.7707 -3.7076 -3.7076 -1.9265 -1.9265 2.0578 2.0578 2.7882 2.7882 2.8476 2.8476 3.1098 3.1098 3.3177 3.3177 3.7291 3.7291 3.9231 3.9231 4.3510 4.3510 5.3217 5.3217 5.9812 5.9812 6.6483 6.6483 8.6466 8.6466 9.0717 9.0717 9.7960 9.7960 10.8827 10.8827 k = 0.5543-0.0295-0.9232 ( 3982 PWs) bands (ev): -3.7802 -3.7802 -3.7217 -3.7217 -1.9116 -1.9116 2.0407 2.0407 2.8159 2.8159 2.9119 2.9119 3.1119 3.1119 3.3264 3.3264 3.7286 3.7286 3.9201 3.9201 4.3021 4.3021 5.2114 5.2114 6.1056 6.1056 6.7364 6.7364 8.6718 8.6718 9.0532 9.0532 9.6465 9.6465 10.8051 10.8051 k = 0.5476-0.0070-0.9232 ( 3986 PWs) bands (ev): -3.7886 -3.7886 -3.7345 -3.7345 -1.8986 -1.8986 2.0254 2.0254 2.8385 2.8385 2.9737 2.9737 3.1186 3.1186 3.3403 3.3403 3.7282 3.7282 3.9143 3.9143 4.2590 4.2590 5.1015 5.1015 6.2276 6.2276 6.8188 6.8188 8.6947 8.6947 9.0350 9.0350 9.5074 9.5074 10.7355 10.7355 k = 0.5408 0.0156-0.9232 ( 3992 PWs) bands (ev): -3.7960 -3.7960 -3.7457 -3.7457 -1.8874 -1.8874 2.0122 2.0122 2.8582 2.8582 3.0219 3.0219 3.1344 3.1344 3.3623 3.3623 3.7278 3.7278 3.9044 3.9044 4.2237 4.2237 4.9938 4.9938 6.3441 6.3441 6.8955 6.8955 8.7093 8.7093 9.0171 9.0171 9.3864 9.3864 10.6740 10.6740 k = 0.5340 0.0381-0.9232 ( 3986 PWs) bands (ev): -3.8024 -3.8024 -3.7554 -3.7554 -1.8779 -1.8779 2.0009 2.0009 2.8751 2.8751 3.0497 3.0497 3.1610 3.1610 3.3953 3.3953 3.7273 3.7273 3.8895 3.8895 4.1978 4.1978 4.8901 4.8901 6.4513 6.4513 6.9670 6.9670 8.7065 8.7065 9.0004 9.0004 9.2927 9.2927 10.6206 10.6206 k = 0.5272 0.0606-0.9232 ( 3982 PWs) bands (ev): -3.8076 -3.8076 -3.7635 -3.7635 -1.8702 -1.8702 1.9916 1.9916 2.8892 2.8892 3.0623 3.0623 3.1894 3.1894 3.4407 3.4407 3.7259 3.7259 3.8693 3.8693 4.1823 4.1823 4.7933 4.7933 6.5451 6.5451 7.0334 7.0334 8.6784 8.6784 8.9883 8.9883 9.2325 9.2325 10.5755 10.5755 k = 0.5204 0.0832-0.9232 ( 3984 PWs) bands (ev): -3.8117 -3.8117 -3.7698 -3.7698 -1.8643 -1.8643 1.9844 1.9844 2.9003 2.9003 3.0680 3.0680 3.2114 3.2114 3.4956 3.4956 3.7225 3.7225 3.8448 3.8448 4.1768 4.1768 4.7068 4.7068 6.6215 6.6215 7.0937 7.0937 8.6286 8.6286 8.9826 8.9826 9.2025 9.2025 10.5391 10.5391 k = 0.5136 0.1057-0.9232 ( 3982 PWs) bands (ev): -3.8146 -3.8146 -3.7743 -3.7743 -1.8600 -1.8600 1.9792 1.9792 2.9083 2.9083 3.0708 3.0708 3.2259 3.2259 3.5539 3.5539 3.7140 3.7140 3.8194 3.8194 4.1791 4.1791 4.6359 4.6359 6.6773 6.6773 7.1443 7.1443 8.5739 8.5739 8.9809 8.9809 9.1921 9.1921 10.5121 10.5121 k = 0.5068 0.1282-0.9232 ( 3994 PWs) bands (ev): -3.8164 -3.8164 -3.7771 -3.7771 -1.8575 -1.8575 1.9761 1.9761 2.9130 2.9130 3.0721 3.0721 3.2340 3.2340 3.6093 3.6093 3.6952 3.6952 3.7998 3.7998 4.1845 4.1845 4.5878 4.5878 6.7110 6.7110 7.1791 7.1791 8.5324 8.5324 8.9805 8.9805 9.1906 9.1906 10.4954 10.4954 k = 0.5000 0.1508-0.9232 ( 4018 PWs) bands (ev): -3.8170 -3.8170 -3.7780 -3.7780 -1.8567 -1.8567 1.9751 1.9751 2.9145 2.9145 3.0724 3.0724 3.2366 3.2366 3.6478 3.6478 3.6699 3.6699 3.7926 3.7926 4.1873 4.1873 4.5705 4.5705 6.7222 6.7222 7.1917 7.1917 8.5170 8.5170 8.9804 8.9804 9.1909 9.1909 10.4897 10.4897 k = 0.5000 0.1508-0.9232 ( 4018 PWs) bands (ev): -3.8170 -3.8170 -3.7780 -3.7780 -1.8567 -1.8567 1.9751 1.9751 2.9145 2.9145 3.0724 3.0724 3.2366 3.2366 3.6478 3.6478 3.6699 3.6699 3.7926 3.7926 4.1873 4.1873 4.5705 4.5705 6.7222 6.7222 7.1917 7.1917 8.5170 8.5170 8.9804 8.9804 9.1909 9.1909 10.4897 10.4897 k = 0.5195 0.1566-0.9117 ( 3996 PWs) bands (ev): -3.8193 -3.8193 -3.7763 -3.7763 -1.8561 -1.8561 1.9736 1.9736 2.9141 2.9141 3.0753 3.0753 3.2335 3.2335 3.6477 3.6477 3.6744 3.6744 3.7917 3.7917 4.1899 4.1899 4.5741 4.5741 6.7139 6.7139 7.1759 7.1759 8.5241 8.5241 8.9899 8.9899 9.1873 9.1873 10.4987 10.4987 k = 0.5391 0.1625-0.9001 ( 3980 PWs) bands (ev): -3.8254 -3.8254 -3.7719 -3.7719 -1.8543 -1.8543 1.9694 1.9694 2.9126 2.9126 3.0830 3.0830 3.2256 3.2256 3.6477 3.6477 3.6868 3.6868 3.7894 3.7894 4.1972 4.1972 4.5849 4.5849 6.6888 6.6888 7.1312 7.1312 8.5410 8.5410 9.0183 9.0183 9.1795 9.1795 10.5243 10.5243 k = 0.5586 0.1684-0.8886 ( 3984 PWs) bands (ev): -3.8340 -3.8340 -3.7661 -3.7661 -1.8512 -1.8512 1.9627 1.9627 2.9100 2.9100 3.0921 3.0921 3.2170 3.2170 3.6481 3.6481 3.7049 3.7049 3.7870 3.7870 4.2085 4.2085 4.6029 4.6029 6.6466 6.6466 7.0647 7.0647 8.5571 8.5571 9.0639 9.0639 9.1762 9.1762 10.5627 10.5627 k = 0.5781 0.1743-0.8770 ( 3983 PWs) bands (ev): -3.8446 -3.8446 -3.7595 -3.7595 -1.8470 -1.8470 1.9540 1.9540 2.9062 2.9062 3.0957 3.0957 3.2156 3.2156 3.6491 3.6491 3.7246 3.7246 3.7879 3.7879 4.2228 4.2228 4.6282 4.6282 6.5864 6.5864 6.9848 6.9848 8.5602 8.5602 9.1170 9.1170 9.1957 9.1957 10.6093 10.6093 k = 0.5977 0.1802-0.8655 ( 3983 PWs) bands (ev): -3.8566 -3.8566 -3.7525 -3.7525 -1.8416 -1.8416 1.9440 1.9440 2.9011 2.9011 3.0866 3.0866 3.2289 3.2289 3.6507 3.6507 3.7388 3.7388 3.7991 3.7991 4.2392 4.2392 4.6608 4.6608 6.5078 6.5078 6.8993 6.8993 8.5424 8.5424 9.1588 9.1588 9.2614 9.2614 10.6601 10.6601 k = 0.6172 0.1861-0.8540 ( 3987 PWs) bands (ev): -3.8701 -3.8701 -3.7451 -3.7451 -1.8351 -1.8351 1.9333 1.9333 2.8950 2.8950 3.0658 3.0658 3.2560 3.2560 3.6532 3.6532 3.7439 3.7439 3.8239 3.8239 4.2572 4.2572 4.7003 4.7003 6.4114 6.4114 6.8138 6.8138 8.5030 8.5030 9.2003 9.2003 9.3603 9.3603 10.7119 10.7119 k = 0.6367 0.1920-0.8424 ( 3986 PWs) bands (ev): -3.8850 -3.8850 -3.7373 -3.7373 -1.8274 -1.8274 1.9225 1.9225 2.8878 2.8878 3.0382 3.0382 3.2909 3.2909 3.6565 3.6565 3.7452 3.7452 3.8573 3.8573 4.2765 4.2765 4.7464 4.7464 6.2995 6.2995 6.7308 6.7308 8.4465 8.4465 9.2518 9.2518 9.4753 9.4753 10.7631 10.7631 k = 0.6563 0.1979-0.8309 ( 3982 PWs) bands (ev): -3.9012 -3.9012 -3.7291 -3.7291 -1.8187 -1.8187 1.9121 1.9121 2.8796 2.8796 3.0075 3.0075 3.3290 3.3290 3.6607 3.6607 3.7475 3.7475 3.8952 3.8952 4.2975 4.2975 4.7982 4.7982 6.1755 6.1755 6.6508 6.6508 8.3783 8.3783 9.3131 9.3131 9.5998 9.5998 10.8130 10.8130 k = 0.6563 0.1979-0.8309 ( 3982 PWs) bands (ev): -3.9012 -3.9012 -3.7291 -3.7291 -1.8187 -1.8187 1.9121 1.9121 2.8796 2.8796 3.0075 3.0075 3.3290 3.3290 3.6607 3.6607 3.7475 3.7475 3.8952 3.8952 4.2975 4.2975 4.7982 4.7982 6.1755 6.1755 6.6508 6.6508 8.3783 8.3783 9.3131 9.3131 9.5998 9.5998 10.8130 10.8130 k = 0.6523 0.1967-0.8078 ( 3984 PWs) bands (ev): -3.9498 -3.9498 -3.7050 -3.7050 -1.8010 -1.8010 1.9105 1.9105 2.8849 2.8849 3.0299 3.0299 3.3556 3.3556 3.6697 3.6697 3.7467 3.7467 3.8988 3.8988 4.3294 4.3294 4.7786 4.7786 6.1037 6.1037 6.6574 6.6574 8.3899 8.3899 9.3020 9.3020 9.6259 9.6259 10.8147 10.8147 k = 0.6484 0.1955-0.7847 ( 3985 PWs) bands (ev): -4.0009 -4.0009 -3.6865 -3.6865 -1.7755 -1.7755 1.9134 1.9134 2.8899 2.8899 3.0525 3.0525 3.3777 3.3777 3.6783 3.6783 3.7463 3.7463 3.9067 3.9067 4.3607 4.3607 4.7705 4.7705 6.0266 6.0266 6.6685 6.6685 8.4060 8.4060 9.2902 9.2902 9.6499 9.6499 10.8220 10.8220 k = 0.6445 0.1943-0.7616 ( 3985 PWs) bands (ev): -4.0539 -4.0539 -3.6736 -3.6736 -1.7425 -1.7425 1.9210 1.9210 2.8949 2.8949 3.0750 3.0750 3.3944 3.3944 3.6844 3.6844 3.7493 3.7493 3.9177 3.9177 4.3887 4.3887 4.7772 4.7772 5.9460 5.9460 6.6828 6.6828 8.4261 8.4261 9.2785 9.2785 9.6711 9.6711 10.8345 10.8345 k = 0.6406 0.1932-0.7386 ( 3977 PWs) bands (ev): -4.1085 -4.1085 -3.6661 -3.6661 -1.7027 -1.7027 1.9335 1.9335 2.8997 2.8997 3.0970 3.0970 3.4057 3.4057 3.6864 3.6864 3.7585 3.7585 3.9305 3.9305 4.4109 4.4109 4.8017 4.8017 5.8635 5.8635 6.6993 6.6993 8.4498 8.4498 9.2672 9.2672 9.6894 9.6894 10.8517 10.8517 k = 0.6367 0.1920-0.7155 ( 3977 PWs) bands (ev): -4.1644 -4.1644 -3.6637 -3.6637 -1.6566 -1.6566 1.9510 1.9510 2.9043 2.9043 3.1184 3.1184 3.4115 3.4115 3.6846 3.6846 3.7739 3.7739 3.9441 3.9441 4.4270 4.4270 4.8445 4.8445 5.7804 5.7804 6.7176 6.7176 8.4763 8.4763 9.2567 9.2567 9.7049 9.7049 10.8732 10.8732 k = 0.6328 0.1908-0.6924 ( 3977 PWs) bands (ev): -4.2211 -4.2211 -3.6660 -3.6660 -1.6050 -1.6050 1.9736 1.9736 2.9087 2.9087 3.1389 3.1389 3.4124 3.4124 3.6808 3.6808 3.7937 3.7937 3.9577 3.9577 4.4388 4.4388 4.9037 4.9037 5.6978 5.6978 6.7371 6.7371 8.5051 8.5051 9.2472 9.2472 9.7176 9.7176 10.8985 10.8985 k = 0.6289 0.1896-0.6693 ( 3978 PWs) bands (ev): -4.2784 -4.2784 -3.6727 -3.6727 -1.5484 -1.5484 2.0013 2.0013 2.9129 2.9129 3.1581 3.1581 3.4089 3.4089 3.6762 3.6762 3.8161 3.8161 3.9712 3.9712 4.4493 4.4493 4.9762 4.9762 5.6169 5.6169 6.7575 6.7575 8.5357 8.5357 9.2390 9.2390 9.7277 9.7277 10.9270 10.9270 k = 0.6250 0.1884-0.6462 ( 3986 PWs) bands (ev): -4.3359 -4.3359 -3.6831 -3.6831 -1.4878 -1.4878 2.0341 2.0341 2.9167 2.9167 3.1757 3.1757 3.4019 3.4019 3.6714 3.6714 3.8395 3.8395 3.9851 3.9851 4.4613 4.4613 5.0578 5.0578 5.5395 5.5395 6.7785 6.7785 8.5671 8.5671 9.2323 9.2323 9.7356 9.7356 10.9585 10.9585 k = 0.6211 0.1873-0.6232 ( 3984 PWs) bands (ev): -4.3935 -4.3935 -3.6970 -3.6970 -1.4238 -1.4238 2.0721 2.0721 2.9202 2.9202 3.1916 3.1916 3.3922 3.3922 3.6666 3.6666 3.8618 3.8618 4.0009 4.0009 4.4764 4.4764 5.1431 5.1431 5.4695 5.4695 6.7997 6.7997 8.5988 8.5988 9.2274 9.2274 9.7414 9.7414 10.9925 10.9925 k = 0.6172 0.1861-0.6001 ( 3978 PWs) bands (ev): -4.4507 -4.4507 -3.7138 -3.7138 -1.3571 -1.3571 2.1151 2.1151 2.9233 2.9233 3.2052 3.2052 3.3806 3.3806 3.6618 3.6618 3.8805 3.8805 4.0206 4.0206 4.4960 4.4960 5.2163 5.2163 5.4215 5.4215 6.8210 6.8210 8.6297 8.6297 9.2246 9.2246 9.7453 9.7453 11.0288 11.0288 k = 0.6133 0.1849-0.5770 ( 3969 PWs) bands (ev): -4.5075 -4.5075 -3.7330 -3.7330 -1.2884 -1.2884 2.1633 2.1633 2.9258 2.9258 3.2162 3.2162 3.3680 3.3680 3.6570 3.6570 3.8937 3.8937 4.0464 4.0464 4.5205 4.5205 5.2312 5.2312 5.4408 5.4408 6.8420 6.8420 8.6589 8.6589 9.2242 9.2242 9.7476 9.7476 11.0673 11.0673 k = 0.6094 0.1837-0.5539 ( 3963 PWs) bands (ev): -4.5636 -4.5636 -3.7543 -3.7543 -1.2183 -1.2183 2.2164 2.2164 2.9279 2.9279 3.2239 3.2239 3.3556 3.3556 3.6520 3.6520 3.9010 3.9010 4.0787 4.0787 4.5500 4.5500 5.1881 5.1881 5.5267 5.5267 6.8625 6.8625 8.6855 8.6855 9.2262 9.2262 9.7484 9.7484 11.1078 11.1078 k = 0.6055 0.1826-0.5308 ( 3966 PWs) bands (ev): -4.6188 -4.6188 -3.7773 -3.7773 -1.1474 -1.1474 2.2741 2.2741 2.9295 2.9295 3.2275 3.2275 3.3444 3.3444 3.6469 3.6469 3.9033 3.9033 4.1170 4.1170 4.5843 4.5843 5.1304 5.1304 5.6353 5.6353 6.8822 6.8822 8.7086 8.7086 9.2306 9.2306 9.7483 9.7483 11.1505 11.1505 k = 0.6016 0.1814-0.5078 ( 3972 PWs) bands (ev): -4.6730 -4.6730 -3.8017 -3.8017 -1.0762 -1.0762 2.3364 2.3364 2.9304 2.9304 3.2261 3.2261 3.3356 3.3356 3.6417 3.6417 3.9022 3.9022 4.1599 4.1599 4.6230 4.6230 5.0721 5.0721 5.7527 5.7527 6.9008 6.9008 8.7273 8.7273 9.2368 9.2368 9.7475 9.7475 11.1952 11.1952 k = 0.5977 0.1802-0.4847 ( 3973 PWs) bands (ev): -4.7259 -4.7259 -3.8271 -3.8271 -1.0052 -1.0052 2.4028 2.4028 2.9308 2.9308 3.2197 3.2197 3.3298 3.3298 3.6364 3.6364 3.8989 3.8989 4.2065 4.2065 4.6654 4.6654 5.0171 5.0171 5.8750 5.8750 6.9182 6.9182 8.7413 8.7413 9.2438 9.2438 9.7468 9.7468 11.2422 11.2422 k = 0.5938 0.1790-0.4616 ( 3965 PWs) bands (ev): -4.7775 -4.7775 -3.8532 -3.8532 -0.9347 -0.9347 2.4727 2.4727 2.9307 2.9307 3.2089 3.2089 3.3267 3.3267 3.6311 3.6311 3.8945 3.8945 4.2559 4.2559 4.7101 4.7101 4.9680 4.9680 6.0004 6.0004 6.9340 6.9340 8.7504 8.7504 9.2500 9.2500 9.7469 9.7469 11.2916 11.2916 k = 0.5898 0.1778-0.4385 ( 3972 PWs) bands (ev): -4.8277 -4.8277 -3.8797 -3.8797 -0.8653 -0.8653 2.5454 2.5454 2.9300 2.9300 3.1951 3.1951 3.3254 3.3254 3.6259 3.6259 3.8896 3.8896 4.3076 4.3076 4.7534 4.7534 4.9292 4.9292 6.1275 6.1275 6.9482 6.9482 8.7547 8.7547 9.2535 9.2535 9.7484 9.7484 11.3433 11.3433 k = 0.5859 0.1767-0.4154 ( 3972 PWs) bands (ev): -4.8763 -4.8763 -3.9065 -3.9065 -0.7972 -0.7972 2.6197 2.6197 2.9289 2.9289 3.1798 3.1798 3.3252 3.3252 3.6208 3.6208 3.8852 3.8852 4.3611 4.3611 4.7834 4.7834 4.9127 4.9127 6.2552 6.2552 6.9608 6.9608 8.7544 8.7544 9.2523 9.2523 9.7516 9.7516 11.3974 11.3974 k = 0.5820 0.1755-0.3924 ( 3982 PWs) bands (ev): -4.9233 -4.9233 -3.9333 -3.9333 -0.7307 -0.7307 2.6938 2.6938 2.9274 2.9274 3.1645 3.1645 3.3256 3.3256 3.6160 3.6160 3.8820 3.8820 4.4157 4.4157 4.7835 4.7835 4.9357 4.9357 6.3820 6.3820 6.9722 6.9722 8.7498 8.7498 9.2453 9.2453 9.7557 9.7557 11.4530 11.4530 k = 0.5781 0.1743-0.3693 ( 3984 PWs) bands (ev): -4.9685 -4.9685 -3.9600 -3.9600 -0.6661 -0.6661 2.7649 2.7649 2.9259 2.9259 3.1504 3.1504 3.3273 3.3273 3.6115 3.6115 3.8809 3.8809 4.4708 4.4708 4.7659 4.7659 4.9865 4.9865 6.5054 6.5054 6.9837 6.9837 8.7409 8.7409 9.2323 9.2323 9.7588 9.7588 11.5047 11.5047 k = 0.5742 0.1731-0.3462 ( 3982 PWs) bands (ev): -5.0118 -5.0118 -3.9862 -3.9862 -0.6036 -0.6036 2.8282 2.8282 2.9253 2.9253 3.1392 3.1392 3.3314 3.3314 3.6075 3.6075 3.8829 3.8829 4.5247 4.5247 4.7481 4.7481 5.0489 5.0489 6.6212 6.6212 6.9983 6.9983 8.7276 8.7276 9.2140 9.2140 9.7575 9.7575 11.4925 11.4925 k = 0.5703 0.1720-0.3231 ( 3978 PWs) bands (ev): -5.0533 -5.0533 -4.0120 -4.0120 -0.5434 -0.5434 2.8749 2.8749 2.9291 2.9291 3.1327 3.1327 3.3401 3.3401 3.6040 3.6040 3.8892 3.8892 4.5744 4.5744 4.7389 4.7389 5.1173 5.1173 6.7206 6.7206 7.0235 7.0235 8.7095 8.7095 9.1922 9.1922 9.7468 9.7468 11.3961 11.3961 k = 0.5664 0.1708-0.3000 ( 3966 PWs) bands (ev): -5.0929 -5.0929 -4.0370 -4.0370 -0.4856 -0.4856 2.8940 2.8940 2.9427 2.9427 3.1315 3.1315 3.3566 3.3566 3.6011 3.6011 3.9014 3.9014 4.6126 4.6126 4.7471 4.7471 5.1899 5.1899 6.7897 6.7897 7.0717 7.0717 8.6862 8.6862 9.1694 9.1694 9.7217 9.7217 11.3072 11.3072 k = 0.5625 0.1696-0.2770 ( 3966 PWs) bands (ev): -5.1304 -5.1304 -4.0612 -4.0612 -0.4305 -0.4305 2.8955 2.8955 2.9549 2.9549 3.1328 3.1328 3.3827 3.3827 3.5988 3.5988 3.9209 3.9209 4.6339 4.6339 4.7795 4.7795 5.2656 5.2656 6.8218 6.8218 7.1480 7.1480 8.6573 8.6573 9.1479 9.1479 9.6776 9.6776 11.2414 11.2414 k = 0.5586 0.1684-0.2539 ( 3970 PWs) bands (ev): -5.1658 -5.1658 -4.0845 -4.0845 -0.3781 -0.3781 2.8917 2.8917 2.9577 2.9577 3.1320 3.1320 3.4164 3.4164 3.5971 3.5971 3.9492 3.9492 4.6454 4.6454 4.8297 4.8297 5.3440 5.3440 6.8265 6.8265 7.2404 7.2404 8.6230 8.6230 9.1298 9.1298 9.6122 9.6122 11.2036 11.2036 k = 0.5547 0.1672-0.2308 ( 3974 PWs) bands (ev): -5.1992 -5.1992 -4.1068 -4.1068 -0.3286 -0.3286 2.8858 2.8858 2.9537 2.9537 3.1265 3.1265 3.4525 3.4525 3.5960 3.5960 3.9869 3.9869 4.6577 4.6577 4.8887 4.8887 5.4244 5.4244 6.8153 6.8153 7.3351 7.3351 8.5844 8.5844 9.1160 9.1160 9.5269 9.5269 11.1944 11.1944 k = 0.5508 0.1661-0.2077 ( 3969 PWs) bands (ev): -5.2304 -5.2304 -4.1279 -4.1279 -0.2820 -0.2820 2.8787 2.8787 2.9464 2.9464 3.1167 3.1167 3.4860 3.4860 3.5955 3.5955 4.0325 4.0325 4.6772 4.6772 4.9519 4.9519 5.5065 5.5065 6.7940 6.7940 7.4224 7.4224 8.5439 8.5439 9.1059 9.1059 9.4269 9.4269 11.2114 11.2114 k = 0.5469 0.1649-0.1846 ( 3967 PWs) bands (ev): -5.2594 -5.2594 -4.1478 -4.1478 -0.2385 -0.2385 2.8705 2.8705 2.9378 2.9378 3.1038 3.1038 3.5137 3.5137 3.5957 3.5957 4.0827 4.0827 4.7079 4.7079 5.0176 5.0176 5.5896 5.5896 6.7657 6.7657 7.4952 7.4952 8.5046 8.5046 9.0946 9.0946 9.3231 9.3231 11.2509 11.2509 k = 0.5430 0.1637-0.1616 ( 3964 PWs) bands (ev): -5.2862 -5.2862 -4.1664 -4.1664 -0.1980 -0.1980 2.8615 2.8615 2.9290 2.9290 3.0891 3.0891 3.5352 3.5352 3.5965 3.5965 4.1325 4.1325 4.7532 4.7532 5.0849 5.0849 5.6731 5.6731 6.7320 6.7320 7.5468 7.5468 8.4690 8.4690 9.0660 9.0660 9.2390 9.2390 11.3087 11.3087 k = 0.5391 0.1625-0.1385 ( 3962 PWs) bands (ev): -5.3108 -5.3108 -4.1835 -4.1835 -0.1608 -0.1608 2.8521 2.8521 2.9204 2.9204 3.0737 3.0737 3.5509 3.5509 3.5981 3.5981 4.1773 4.1773 4.8150 4.8150 5.1532 5.1532 5.7561 5.7561 6.6943 6.6943 7.5720 7.5720 8.4370 8.4370 8.9985 8.9985 9.2051 9.2051 11.3810 11.3810 k = 0.5352 0.1614-0.1154 ( 3958 PWs) bands (ev): -5.3331 -5.3331 -4.1993 -4.1993 -0.1268 -0.1268 2.8425 2.8425 2.9123 2.9123 3.0583 3.0583 3.5620 3.5620 3.6004 3.6004 4.2141 4.2141 4.8935 4.8935 5.2223 5.2223 5.8374 5.8374 6.6539 6.6539 7.5686 7.5686 8.4019 8.4019 8.9165 8.9165 9.2086 9.2086 11.4641 11.4641 k = 0.5313 0.1602-0.0923 ( 3957 PWs) bands (ev): -5.3531 -5.3531 -4.2135 -4.2135 -0.0961 -0.0961 2.8330 2.8330 2.9047 2.9047 3.0437 3.0437 3.5694 3.5694 3.6032 3.6032 4.2426 4.2426 4.9861 4.9861 5.2918 5.2918 5.9151 5.9151 6.6124 6.6124 7.5388 7.5388 8.3514 8.3514 8.8542 8.8542 9.2284 9.2284 11.5545 11.5545 k = 0.5273 0.1590-0.0692 ( 3953 PWs) bands (ev): -5.3708 -5.3708 -4.2261 -4.2261 -0.0689 -0.0689 2.8239 2.8239 2.8977 2.8977 3.0304 3.0304 3.5743 3.5743 3.6063 3.6063 4.2638 4.2638 5.0890 5.0890 5.3617 5.3617 5.9864 5.9864 6.5723 6.5723 7.4878 7.4878 8.2771 8.2771 8.8245 8.8245 9.2568 9.2568 11.6463 11.6463 k = 0.5234 0.1578-0.0462 ( 3956 PWs) bands (ev): -5.3862 -5.3862 -4.2372 -4.2372 -0.0451 -0.0451 2.8155 2.8155 2.8912 2.8912 3.0185 3.0185 3.5775 3.5775 3.6093 3.6093 4.2791 4.2791 5.1971 5.1971 5.4319 5.4319 6.0471 6.0471 6.5371 6.5371 7.4223 7.4223 8.1839 8.1839 8.8221 8.8221 9.2904 9.2904 11.7244 11.7244 k = 0.5195 0.1566-0.0231 ( 3955 PWs) bands (ev): -5.3992 -5.3992 -4.2466 -4.2466 -0.0249 -0.0249 2.8080 2.8080 2.8853 2.8853 3.0085 3.0085 3.5796 3.5796 3.6119 3.6119 4.2901 4.2901 5.3046 5.3046 5.5032 5.5032 6.0907 6.0907 6.5117 6.5117 7.3488 7.3488 8.0835 8.0835 8.8345 8.8345 9.3267 9.3267 11.7549 11.7549 k = 0.5156 0.1555-0.0000 ( 3954 PWs) bands (ev): -5.4099 -5.4099 -4.2543 -4.2543 -0.0083 -0.0083 2.8017 2.8017 2.8803 2.8803 3.0002 3.0002 3.5811 3.5811 3.6142 3.6142 4.2979 4.2979 5.4040 5.4040 5.5770 5.5770 6.1106 6.1106 6.5010 6.5010 7.2744 7.2744 7.9864 7.9864 8.8519 8.8519 9.3627 9.3627 11.7366 11.7366 k = 0.5117 0.1543 0.0231 ( 3964 PWs) bands (ev): -5.4182 -5.4182 -4.2604 -4.2604 0.0047 0.0047 2.7965 2.7965 2.8761 2.8761 2.9939 2.9939 3.5821 3.5821 3.6159 3.6159 4.3033 4.3033 5.4868 5.4868 5.6548 5.6548 6.1049 6.1049 6.5047 6.5047 7.2060 7.2060 7.9007 7.9007 8.8687 8.8687 9.3954 9.3954 11.7047 11.7047 k = 0.5078 0.1531 0.0462 ( 3963 PWs) bands (ev): -5.4241 -5.4241 -4.2647 -4.2647 0.0140 0.0140 2.7927 2.7927 2.8730 2.8730 2.9894 2.9894 3.5827 3.5827 3.6171 3.6171 4.3068 4.3068 5.5471 5.5471 5.7333 5.7333 6.0793 6.0793 6.5156 6.5156 7.1509 7.1509 7.8330 7.8330 8.8821 8.8821 9.4215 9.4215 11.6761 11.6761 k = 0.5039 0.1519 0.0692 ( 3953 PWs) bands (ev): -5.4277 -5.4277 -4.2673 -4.2673 0.0196 0.0196 2.7905 2.7905 2.8711 2.8711 2.9868 2.9868 3.5831 3.5831 3.6179 3.6179 4.3088 4.3088 5.5834 5.5834 5.7997 5.7997 6.0462 6.0462 6.5251 6.5251 7.1154 7.1154 7.7894 7.7894 8.8904 8.8904 9.4384 9.4384 11.6571 11.6571 k = 0.5000 0.1508 0.0923 ( 3946 PWs) bands (ev): -5.4289 -5.4289 -4.2682 -4.2682 0.0215 0.0215 2.7897 2.7897 2.8705 2.8705 2.9859 2.9859 3.5832 3.5832 3.6182 3.6182 4.3094 4.3094 5.5956 5.5956 5.8290 5.8290 6.0285 6.0285 6.5286 6.5286 7.1032 7.1032 7.7743 7.7743 8.8933 8.8933 9.4442 9.4442 11.6505 11.6505 k = 0.5000-0.7538-0.4616 ( 3966 PWs) bands (ev): -3.8339 -3.8339 -3.8019 -3.8019 -1.7322 -1.7322 1.8157 1.8157 2.5072 2.5072 2.7695 2.7695 3.5234 3.5234 3.6802 3.6802 4.0448 4.0448 4.3731 4.3731 4.6812 4.6812 4.8840 4.8840 5.4706 5.4706 5.9590 5.9590 7.2776 7.2776 10.4260 10.4260 11.1738 11.1738 11.4774 11.4774 k = 0.5195-0.7444-0.4558 ( 3969 PWs) bands (ev): -3.8347 -3.8347 -3.8010 -3.8010 -1.7329 -1.7329 1.8164 1.8164 2.5094 2.5094 2.7701 2.7701 3.5230 3.5230 3.6801 3.6801 4.0418 4.0418 4.3657 4.3657 4.6777 4.6777 4.8929 4.8929 5.4776 5.4776 5.9537 5.9537 7.2856 7.2856 10.4185 10.4185 11.1607 11.1607 11.4749 11.4749 k = 0.5391-0.7349-0.4501 ( 3971 PWs) bands (ev): -3.8369 -3.8369 -3.7984 -3.7984 -1.7349 -1.7349 1.8183 1.8183 2.5161 2.5161 2.7720 2.7720 3.5218 3.5218 3.6798 3.6798 4.0330 4.0330 4.3463 4.3463 4.6648 4.6648 4.9201 4.9201 5.4971 5.4971 5.9388 5.9388 7.3092 7.3092 10.3962 10.3962 11.1230 11.1230 11.4662 11.4662 k = 0.5586-0.7255-0.4443 ( 3971 PWs) bands (ev): -3.8400 -3.8400 -3.7947 -3.7947 -1.7382 -1.7382 1.8214 1.8214 2.5271 2.5271 2.7751 2.7751 3.5198 3.5198 3.6794 3.6794 4.0182 4.0182 4.3203 4.3203 4.6405 4.6405 4.9644 4.9644 5.5244 5.5244 5.9184 5.9184 7.3468 7.3468 10.3599 10.3599 11.0645 11.0645 11.4496 11.4496 k = 0.5781-0.7161-0.4385 ( 3979 PWs) bands (ev): -3.8436 -3.8436 -3.7903 -3.7903 -1.7427 -1.7427 1.8256 1.8256 2.5426 2.5426 2.7795 2.7795 3.5168 3.5168 3.6788 3.6788 3.9974 3.9974 4.2927 4.2927 4.6067 4.6067 5.0218 5.0218 5.5515 5.5515 5.8997 5.8997 7.3968 7.3968 10.3109 10.3109 10.9890 10.9890 11.4239 11.4239 k = 0.5977-0.7067-0.4328 ( 3972 PWs) bands (ev): -3.8475 -3.8475 -3.7855 -3.7855 -1.7483 -1.7483 1.8308 1.8308 2.5624 2.5624 2.7851 2.7851 3.5126 3.5126 3.6779 3.6779 3.9714 3.9714 4.2662 4.2662 4.5668 4.5668 5.0871 5.0871 5.5680 5.5680 5.8937 5.8937 7.4569 7.4569 10.2506 10.2506 10.9001 10.9001 11.3893 11.3893 k = 0.6172-0.6973-0.4270 ( 3976 PWs) bands (ev): -3.8516 -3.8516 -3.7804 -3.7804 -1.7547 -1.7547 1.8367 1.8367 2.5865 2.5865 2.7918 2.7918 3.5071 3.5071 3.6769 3.6769 3.9415 3.9415 4.2415 4.2415 4.5240 4.5240 5.1553 5.1553 5.5654 5.5654 5.9107 5.9107 7.5253 7.5253 10.1807 10.1807 10.8005 10.8005 11.3471 11.3471 k = 0.6367-0.6878-0.4212 ( 3975 PWs) bands (ev): -3.8557 -3.8557 -3.7752 -3.7752 -1.7617 -1.7617 1.8432 1.8432 2.6146 2.6146 2.7997 2.7997 3.4999 3.4999 3.6755 3.6755 3.9096 3.9096 4.2177 4.2177 4.4811 4.4811 5.2184 5.2184 5.5486 5.5486 5.9519 5.9519 7.6003 7.6003 10.1030 10.1030 10.6926 10.6926 11.2990 11.2990 k = 0.6563-0.6784-0.4154 ( 3977 PWs) bands (ev): -3.8599 -3.8599 -3.7700 -3.7700 -1.7693 -1.7693 1.8502 1.8502 2.6464 2.6464 2.8086 2.8086 3.4906 3.4906 3.6739 3.6739 3.8777 3.8777 4.1933 4.1933 4.4406 4.4406 5.2609 5.2609 5.5387 5.5387 6.0105 6.0105 7.6805 7.6805 10.0190 10.0190 10.5781 10.5781 11.2467 11.2467 k = 0.6758-0.6690-0.4097 ( 3973 PWs) bands (ev): -3.8642 -3.8642 -3.7647 -3.7647 -1.7771 -1.7771 1.8575 1.8575 2.6817 2.6817 2.8188 2.8188 3.4789 3.4789 3.6720 3.6720 3.8477 3.8477 4.1663 4.1663 4.4046 4.4046 5.2616 5.2616 5.5630 5.5630 6.0799 6.0799 7.7648 7.7648 9.9304 9.9304 10.4589 10.4589 11.1919 11.1919 k = 0.6953-0.6596-0.4039 ( 3975 PWs) bands (ev): -3.8686 -3.8686 -3.7595 -3.7595 -1.7848 -1.7848 1.8650 1.8650 2.7197 2.7197 2.8302 2.8302 3.4642 3.4642 3.6698 3.6698 3.8210 3.8210 4.1355 4.1355 4.3746 4.3746 5.2220 5.2220 5.6236 5.6236 6.1559 6.1559 7.8521 7.8521 9.8387 9.8387 10.3363 10.3363 11.1359 11.1359 k = 0.7148-0.6502-0.3981 ( 3974 PWs) bands (ev): -3.8731 -3.8731 -3.7543 -3.7543 -1.7923 -1.7923 1.8727 1.8727 2.7592 2.7592 2.8435 2.8435 3.4466 3.4466 3.6674 3.6674 3.7986 3.7986 4.1003 4.1003 4.3511 4.3511 5.1610 5.1610 5.7039 5.7039 6.2359 6.2359 7.9415 7.9415 9.7455 9.7455 10.2117 10.2117 11.0797 11.0797 k = 0.7344-0.6407-0.3924 ( 3973 PWs) bands (ev): -3.8780 -3.8780 -3.7492 -3.7492 -1.7994 -1.7994 1.8805 1.8805 2.7977 2.7977 2.8605 2.8605 3.4262 3.4262 3.6651 3.6651 3.7810 3.7810 4.0615 4.0615 4.3335 4.3335 5.0904 5.0904 5.7934 5.7934 6.3184 6.3184 8.0319 8.0319 9.6522 9.6522 10.0863 10.0863 11.0240 11.0240 k = 0.7539-0.6313-0.3866 ( 3978 PWs) bands (ev): -3.8831 -3.8831 -3.7441 -3.7441 -1.8057 -1.8057 1.8883 1.8883 2.8299 2.8299 2.8857 2.8857 3.4033 3.4033 3.6631 3.6631 3.7678 3.7678 4.0202 4.0202 4.3206 4.3206 5.0159 5.0159 5.8873 5.8873 6.4021 6.4021 8.1224 8.1224 9.5604 9.5604 9.9612 9.9612 10.9693 10.9693 k = 0.7734-0.6219-0.3808 ( 3981 PWs) bands (ev): -3.8886 -3.8886 -3.7391 -3.7391 -1.8112 -1.8112 1.8962 1.8962 2.8518 2.8518 2.9219 2.9219 3.3789 3.3789 3.6616 3.6616 3.7584 3.7584 3.9778 3.9778 4.3112 4.3112 4.9408 4.9408 5.9834 5.9834 6.4860 6.4860 8.2115 8.2115 9.4718 9.4718 9.8376 9.8376 10.9158 10.9158 k = 0.7930-0.6125-0.3751 ( 3984 PWs) bands (ev): -3.8946 -3.8946 -3.7341 -3.7341 -1.8155 -1.8155 1.9041 1.9041 2.8673 2.8673 2.9641 2.9641 3.3537 3.3537 3.6608 3.6608 3.7520 3.7520 3.9356 3.9356 4.3039 4.3039 4.8675 4.8675 6.0799 6.0799 6.5692 6.5692 8.2976 8.2976 9.3886 9.3886 9.7167 9.7167 10.8637 10.8637 k = 0.8125-0.6030-0.3693 ( 3982 PWs) bands (ev): -3.9012 -3.9012 -3.7291 -3.7291 -1.8187 -1.8187 1.9121 1.9121 2.8796 2.8796 3.0075 3.0075 3.3290 3.3290 3.6607 3.6607 3.7475 3.7475 3.8952 3.8952 4.2975 4.2975 4.7982 4.7982 6.1755 6.1755 6.6508 6.6508 8.3783 8.3783 9.3131 9.3131 9.5998 9.5998 10.8130 10.8130 Writing output data file AgSbTe2.save init_run : 0.39s CPU 0.51s WALL ( 1 calls) electrons : 126.40s CPU 127.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 126.40s CPU 127.86s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 287 calls) cegterg : 113.78s CPU 114.84s WALL ( 316 calls) Called by sum_band: Called by *egterg: h_psi : 90.10s CPU 91.13s WALL ( 5574 calls) s_psi : 2.96s CPU 2.91s WALL ( 5574 calls) g_psi : 0.16s CPU 0.13s WALL ( 4971 calls) cdiaghg : 24.09s CPU 24.39s WALL ( 5258 calls) cegterg:over : 2.47s CPU 2.49s WALL ( 4971 calls) cegterg:upda : 2.24s CPU 2.23s WALL ( 4971 calls) cegterg:last : 1.09s CPU 1.07s WALL ( 890 calls) cdiaghg:chol : 1.38s CPU 1.37s WALL ( 5258 calls) cdiaghg:inve : 0.67s CPU 0.73s WALL ( 5258 calls) cdiaghg:para : 1.38s CPU 1.38s WALL ( 10516 calls) Called by h_psi: h_psi:vloc : 83.76s CPU 84.63s WALL ( 5574 calls) h_psi:vnl : 6.24s CPU 6.37s WALL ( 5574 calls) add_vuspsi : 3.40s CPU 3.30s WALL ( 5574 calls) General routines calbec : 2.82s CPU 3.06s WALL ( 5574 calls) fft : 0.03s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 78.56s CPU 79.61s WALL ( 438932 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.16s WALL ( 574 calls) Parallel routines fft_scatter : 19.34s CPU 19.53s WALL ( 438955 calls) PWSCF : 2m17.93s CPU 2m33.28s WALL This run was terminated on: 18:30:30 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=