Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:39: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CuCSN.save/ file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 31 9 1319 547 90 Max 56 32 10 1323 568 92 Sum 1997 1127 333 47549 20109 3265 bravais-lattice index = 14 lattice parameter (alat) = 11.1849 a.u. unit-cell volume = 476.5537 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.184932 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.787786 celldm(5)= 0.787786 celldm(6)= 0.787786 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.787786 0.615950 0.000000 ) a(3) = ( 0.787786 0.271417 0.552925 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.278977 -0.796941 ) b(2) = ( 0.000000 1.623509 -0.796941 ) b(3) = ( 0.000000 0.000000 1.808562 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0104167 -0.0133227 -0.0083015), wk = 0.0030769 k( 3) = ( 0.0208333 -0.0266454 -0.0166029), wk = 0.0030769 k( 4) = ( 0.0312500 -0.0399680 -0.0249044), wk = 0.0030769 k( 5) = ( 0.0416667 -0.0532907 -0.0332059), wk = 0.0030769 k( 6) = ( 0.0520833 -0.0666134 -0.0415073), wk = 0.0030769 k( 7) = ( 0.0625000 -0.0799361 -0.0498088), wk = 0.0030769 k( 8) = ( 0.0729167 -0.0932587 -0.0581103), wk = 0.0030769 k( 9) = ( 0.0833333 -0.1065814 -0.0664117), wk = 0.0030769 k( 10) = ( 0.0937500 -0.1199041 -0.0747132), wk = 0.0030769 k( 11) = ( 0.1041667 -0.1332268 -0.0830147), wk = 0.0030769 k( 12) = ( 0.1145833 -0.1465495 -0.0913161), wk = 0.0030769 k( 13) = ( 0.1250000 -0.1598721 -0.0996176), wk = 0.0030769 k( 14) = ( 0.1354167 -0.1731948 -0.1079191), wk = 0.0030769 k( 15) = ( 0.1458333 -0.1865175 -0.1162205), wk = 0.0030769 k( 16) = ( 0.1562500 -0.1998402 -0.1245220), wk = 0.0030769 k( 17) = ( 0.1666667 -0.2131629 -0.1328234), wk = 0.0030769 k( 18) = ( 0.1770833 -0.2264855 -0.1411249), wk = 0.0030769 k( 19) = ( 0.1875000 -0.2398082 -0.1494264), wk = 0.0030769 k( 20) = ( 0.1979167 -0.2531309 -0.1577278), wk = 0.0030769 k( 21) = ( 0.2083333 -0.2664536 -0.1660293), wk = 0.0030769 k( 22) = ( 0.2187500 -0.2797762 -0.1743308), wk = 0.0030769 k( 23) = ( 0.2291667 -0.2930989 -0.1826322), wk = 0.0030769 k( 24) = ( 0.2395833 -0.3064216 -0.1909337), wk = 0.0030769 k( 25) = ( 0.2500000 -0.3197443 -0.1992352), wk = 0.0030769 k( 26) = ( 0.2604167 -0.3330670 -0.2075366), wk = 0.0030769 k( 27) = ( 0.2708333 -0.3463896 -0.2158381), wk = 0.0030769 k( 28) = ( 0.2812500 -0.3597123 -0.2241396), wk = 0.0030769 k( 29) = ( 0.2916667 -0.3730350 -0.2324410), wk = 0.0030769 k( 30) = ( 0.3020833 -0.3863577 -0.2407425), wk = 0.0030769 k( 31) = ( 0.3125000 -0.3996803 -0.2490440), wk = 0.0030769 k( 32) = ( 0.3229167 -0.4130030 -0.2573454), wk = 0.0030769 k( 33) = ( 0.3333333 -0.4263257 -0.2656469), wk = 0.0030769 k( 34) = ( 0.3437500 -0.4396484 -0.2739484), wk = 0.0030769 k( 35) = ( 0.3541667 -0.4529711 -0.2822498), wk = 0.0030769 k( 36) = ( 0.3645833 -0.4662937 -0.2905513), wk = 0.0030769 k( 37) = ( 0.3750000 -0.4796164 -0.2988528), wk = 0.0030769 k( 38) = ( 0.3854167 -0.4929391 -0.3071542), wk = 0.0030769 k( 39) = ( 0.3958333 -0.5062618 -0.3154557), wk = 0.0030769 k( 40) = ( 0.4062500 -0.5195844 -0.3237572), wk = 0.0030769 k( 41) = ( 0.4166667 -0.5329071 -0.3320586), wk = 0.0030769 k( 42) = ( 0.4270833 -0.5462298 -0.3403601), wk = 0.0030769 k( 43) = ( 0.4375000 -0.5595525 -0.3486615), wk = 0.0030769 k( 44) = ( 0.4479167 -0.5728752 -0.3569630), wk = 0.0030769 k( 45) = ( 0.4583333 -0.5861978 -0.3652645), wk = 0.0030769 k( 46) = ( 0.4687500 -0.5995205 -0.3735659), wk = 0.0030769 k( 47) = ( 0.4791667 -0.6128432 -0.3818674), wk = 0.0030769 k( 48) = ( 0.4895833 -0.6261659 -0.3901689), wk = 0.0030769 k( 49) = ( 0.5000000 -0.6394885 -0.3984703), wk = 0.0030769 k( 50) = ( 0.5000000 -0.6394885 -0.3984703), wk = 0.0030769 k( 51) = ( 0.5000000 -0.6296393 -0.4142769), wk = 0.0030769 k( 52) = ( 0.5000000 -0.6197901 -0.4300835), wk = 0.0030769 k( 53) = ( 0.5000000 -0.6099409 -0.4458901), wk = 0.0030769 k( 54) = ( 0.5000000 -0.6000917 -0.4616967), wk = 0.0030769 k( 55) = ( 0.5000000 -0.5902425 -0.4775033), wk = 0.0030769 k( 56) = ( 0.5000000 -0.5803933 -0.4933099), wk = 0.0030769 k( 57) = ( 0.5000000 -0.5705441 -0.5091164), wk = 0.0030769 k( 58) = ( 0.5000000 -0.5606949 -0.5249230), wk = 0.0030769 k( 59) = ( 0.5000000 -0.5508457 -0.5407296), wk = 0.0030769 k( 60) = ( 0.5000000 -0.5409965 -0.5565362), wk = 0.0030769 k( 61) = ( 0.5000000 -0.5311473 -0.5723428), wk = 0.0030769 k( 62) = ( 0.5000000 -0.5212981 -0.5881494), wk = 0.0030769 k( 63) = ( 0.5000000 -0.5114488 -0.6039559), wk = 0.0030769 k( 64) = ( 0.5000000 -0.5015996 -0.6197625), wk = 0.0030769 k( 65) = ( 0.5000000 -0.4917504 -0.6355691), wk = 0.0030769 k( 66) = ( 0.5000000 -0.4819012 -0.6513757), wk = 0.0030769 k( 67) = ( 0.5000000 -0.4720520 -0.6671823), wk = 0.0030769 k( 68) = ( 0.5000000 -0.4622028 -0.6829889), wk = 0.0030769 k( 69) = ( 0.5000000 -0.4523536 -0.6987954), wk = 0.0030769 k( 70) = ( 0.5000000 -0.4425044 -0.7146020), wk = 0.0030769 k( 71) = ( 0.5000000 -0.4326552 -0.7304086), wk = 0.0030769 k( 72) = ( 0.5000000 -0.4228060 -0.7462152), wk = 0.0030769 k( 73) = ( 0.5000000 -0.4129568 -0.7620218), wk = 0.0030769 k( 74) = ( 0.5000000 -0.4031076 -0.7778284), wk = 0.0030769 k( 75) = ( 0.5000000 -0.3932584 -0.7936350), wk = 0.0030769 k( 76) = ( 0.5000000 -0.3834092 -0.8094415), wk = 0.0030769 k( 77) = ( 0.5000000 -0.3735599 -0.8252481), wk = 0.0030769 k( 78) = ( 0.5000000 -0.3637107 -0.8410547), wk = 0.0030769 k( 79) = ( 0.5000000 -0.3538615 -0.8568613), wk = 0.0030769 k( 80) = ( 0.5000000 -0.3440123 -0.8726679), wk = 0.0030769 k( 81) = ( 0.5000000 -0.3341631 -0.8884745), wk = 0.0030769 k( 82) = ( 0.5000000 -0.3243139 -0.9042810), wk = 0.0030769 k( 83) = ( 0.8058683 -0.2189324 -0.6896003), wk = 0.0030769 k( 84) = ( 0.7997509 -0.2111085 -0.6736615), wk = 0.0030769 k( 85) = ( 0.7936336 -0.2032845 -0.6577227), wk = 0.0030769 k( 86) = ( 0.7875162 -0.1954605 -0.6417839), wk = 0.0030769 k( 87) = ( 0.7813988 -0.1876366 -0.6258451), wk = 0.0030769 k( 88) = ( 0.7752815 -0.1798126 -0.6099062), wk = 0.0030769 k( 89) = ( 0.7691641 -0.1719886 -0.5939674), wk = 0.0030769 k( 90) = ( 0.7630467 -0.1641646 -0.5780286), wk = 0.0030769 k( 91) = ( 0.7569294 -0.1563407 -0.5620898), wk = 0.0030769 k( 92) = ( 0.7508120 -0.1485167 -0.5461510), wk = 0.0030769 k( 93) = ( 0.7446946 -0.1406927 -0.5302122), wk = 0.0030769 k( 94) = ( 0.7385773 -0.1328688 -0.5142734), wk = 0.0030769 k( 95) = ( 0.7324599 -0.1250448 -0.4983346), wk = 0.0030769 k( 96) = ( 0.7263425 -0.1172208 -0.4823958), wk = 0.0030769 k( 97) = ( 0.7202252 -0.1093968 -0.4664569), wk = 0.0030769 k( 98) = ( 0.7141078 -0.1015729 -0.4505181), wk = 0.0030769 k( 99) = ( 0.7079904 -0.0937489 -0.4345793), wk = 0.0030769 k( 100) = ( 0.7018731 -0.0859249 -0.4186405), wk = 0.0030769 k( 101) = ( 0.6957557 -0.0781010 -0.4027017), wk = 0.0030769 k( 102) = ( 0.6896383 -0.0702770 -0.3867629), wk = 0.0030769 k( 103) = ( 0.6835210 -0.0624530 -0.3708241), wk = 0.0030769 k( 104) = ( 0.6774036 -0.0546291 -0.3548852), wk = 0.0030769 k( 105) = ( 0.6712862 -0.0468051 -0.3389464), wk = 0.0030769 k( 106) = ( 0.6651689 -0.0389811 -0.3230076), wk = 0.0030769 k( 107) = ( 0.6590515 -0.0311571 -0.3070688), wk = 0.0030769 k( 108) = ( 0.6529341 -0.0233332 -0.2911300), wk = 0.0030769 k( 109) = ( 0.6468168 -0.0155092 -0.2751912), wk = 0.0030769 k( 110) = ( 0.6406994 -0.0076852 -0.2592523), wk = 0.0030769 k( 111) = ( 0.6345821 0.0001387 -0.2433135), wk = 0.0030769 k( 112) = ( 0.6284647 0.0079627 -0.2273747), wk = 0.0030769 k( 113) = ( 0.6223473 0.0157867 -0.2114359), wk = 0.0030769 k( 114) = ( 0.6162300 0.0236107 -0.1954971), wk = 0.0030769 k( 115) = ( 0.6101126 0.0314346 -0.1795583), wk = 0.0030769 k( 116) = ( 0.6039952 0.0392586 -0.1636195), wk = 0.0030769 k( 117) = ( 0.5978779 0.0470826 -0.1476806), wk = 0.0030769 k( 118) = ( 0.5917605 0.0549065 -0.1317418), wk = 0.0030769 k( 119) = ( 0.5856431 0.0627305 -0.1158030), wk = 0.0030769 k( 120) = ( 0.5795258 0.0705545 -0.0998642), wk = 0.0030769 k( 121) = ( 0.5734084 0.0783785 -0.0839254), wk = 0.0030769 k( 122) = ( 0.5672910 0.0862024 -0.0679866), wk = 0.0030769 k( 123) = ( 0.5611737 0.0940264 -0.0520478), wk = 0.0030769 k( 124) = ( 0.5550563 0.1018504 -0.0361090), wk = 0.0030769 k( 125) = ( 0.5489389 0.1096743 -0.0201702), wk = 0.0030769 k( 126) = ( 0.5428216 0.1174983 -0.0042313), wk = 0.0030769 k( 127) = ( 0.5367042 0.1253223 0.0117075), wk = 0.0030769 k( 128) = ( 0.5305868 0.1331462 0.0276463), wk = 0.0030769 k( 129) = ( 0.5244695 0.1409702 0.0435851), wk = 0.0030769 k( 130) = ( 0.5183521 0.1487942 0.0595239), wk = 0.0030769 k( 131) = ( 0.5122347 0.1566182 0.0754627), wk = 0.0030769 k( 132) = ( 0.5061174 0.1644421 0.0914015), wk = 0.0030769 k( 133) = ( 0.5000000 0.1722661 0.1073404), wk = 0.0030769 k( 134) = ( 0.5000000 0.1722661 0.1073404), wk = 0.0030769 k( 135) = ( 0.4827586 0.1663259 0.1036390), wk = 0.0030769 k( 136) = ( 0.4655172 0.1603857 0.0999376), wk = 0.0030769 k( 137) = ( 0.4482759 0.1544455 0.0962362), wk = 0.0030769 k( 138) = ( 0.4310345 0.1485053 0.0925348), wk = 0.0030769 k( 139) = ( 0.4137931 0.1425650 0.0888334), wk = 0.0030769 k( 140) = ( 0.3965517 0.1366248 0.0851320), wk = 0.0030769 k( 141) = ( 0.3793103 0.1306846 0.0814306), wk = 0.0030769 k( 142) = ( 0.3620690 0.1247444 0.0777292), wk = 0.0030769 k( 143) = ( 0.3448276 0.1188042 0.0740278), wk = 0.0030769 k( 144) = ( 0.3275862 0.1128640 0.0703264), wk = 0.0030769 k( 145) = ( 0.3103448 0.1069238 0.0666251), wk = 0.0030769 k( 146) = ( 0.2931034 0.1009836 0.0629237), wk = 0.0030769 k( 147) = ( 0.2758621 0.0950434 0.0592223), wk = 0.0030769 k( 148) = ( 0.2586207 0.0891032 0.0555209), wk = 0.0030769 k( 149) = ( 0.2413793 0.0831629 0.0518195), wk = 0.0030769 k( 150) = ( 0.2241379 0.0772227 0.0481181), wk = 0.0030769 k( 151) = ( 0.2068966 0.0712825 0.0444167), wk = 0.0030769 k( 152) = ( 0.1896552 0.0653423 0.0407153), wk = 0.0030769 k( 153) = ( 0.1724138 0.0594021 0.0370139), wk = 0.0030769 k( 154) = ( 0.1551724 0.0534619 0.0333125), wk = 0.0030769 k( 155) = ( 0.1379310 0.0475217 0.0296111), wk = 0.0030769 k( 156) = ( 0.1206897 0.0415815 0.0259097), wk = 0.0030769 k( 157) = ( 0.1034483 0.0356413 0.0222084), wk = 0.0030769 k( 158) = ( 0.0862069 0.0297011 0.0185070), wk = 0.0030769 k( 159) = ( 0.0689655 0.0237608 0.0148056), wk = 0.0030769 k( 160) = ( 0.0517241 0.0178206 0.0111042), wk = 0.0030769 k( 161) = ( 0.0344828 0.0118804 0.0074028), wk = 0.0030769 k( 162) = ( 0.0172414 0.0059402 0.0037014), wk = 0.0030769 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 165) = ( 0.0060889 -0.0077875 -0.0158646), wk = 0.0030769 k( 166) = ( 0.0121777 -0.0155751 -0.0317292), wk = 0.0030769 k( 167) = ( 0.0182666 -0.0233626 -0.0475937), wk = 0.0030769 k( 168) = ( 0.0243555 -0.0311501 -0.0634583), wk = 0.0030769 k( 169) = ( 0.0304444 -0.0389377 -0.0793229), wk = 0.0030769 k( 170) = ( 0.0365333 -0.0467252 -0.0951875), wk = 0.0030769 k( 171) = ( 0.0426221 -0.0545127 -0.1110521), wk = 0.0030769 k( 172) = ( 0.0487110 -0.0623003 -0.1269166), wk = 0.0030769 k( 173) = ( 0.0547999 -0.0700878 -0.1427812), wk = 0.0030769 k( 174) = ( 0.0608887 -0.0778753 -0.1586458), wk = 0.0030769 k( 175) = ( 0.0669776 -0.0856628 -0.1745104), wk = 0.0030769 k( 176) = ( 0.0730665 -0.0934504 -0.1903750), wk = 0.0030769 k( 177) = ( 0.0791554 -0.1012379 -0.2062395), wk = 0.0030769 k( 178) = ( 0.0852442 -0.1090254 -0.2221041), wk = 0.0030769 k( 179) = ( 0.0913331 -0.1168130 -0.2379687), wk = 0.0030769 k( 180) = ( 0.0974220 -0.1246005 -0.2538333), wk = 0.0030769 k( 181) = ( 0.1035109 -0.1323880 -0.2696979), wk = 0.0030769 k( 182) = ( 0.1095997 -0.1401756 -0.2855624), wk = 0.0030769 k( 183) = ( 0.1156886 -0.1479631 -0.3014270), wk = 0.0030769 k( 184) = ( 0.1217775 -0.1557506 -0.3172916), wk = 0.0030769 k( 185) = ( 0.1278664 -0.1635382 -0.3331562), wk = 0.0030769 k( 186) = ( 0.1339552 -0.1713257 -0.3490207), wk = 0.0030769 k( 187) = ( 0.1400441 -0.1791132 -0.3648853), wk = 0.0030769 k( 188) = ( 0.1461330 -0.1869007 -0.3807499), wk = 0.0030769 k( 189) = ( 0.1522219 -0.1946883 -0.3966145), wk = 0.0030769 k( 190) = ( 0.1583107 -0.2024758 -0.4124791), wk = 0.0030769 k( 191) = ( 0.1643996 -0.2102633 -0.4283437), wk = 0.0030769 k( 192) = ( 0.1704885 -0.2180509 -0.4442082), wk = 0.0030769 k( 193) = ( 0.1765774 -0.2258384 -0.4600728), wk = 0.0030769 k( 194) = ( 0.1826662 -0.2336259 -0.4759374), wk = 0.0030769 k( 195) = ( 0.1887551 -0.2414135 -0.4918020), wk = 0.0030769 k( 196) = ( 0.1948440 -0.2492010 -0.5076666), wk = 0.0030769 k( 197) = ( 0.2009329 -0.2569885 -0.5235311), wk = 0.0030769 k( 198) = ( 0.2070217 -0.2647761 -0.5393957), wk = 0.0030769 k( 199) = ( 0.2131106 -0.2725636 -0.5552603), wk = 0.0030769 k( 200) = ( 0.2191995 -0.2803511 -0.5711249), wk = 0.0030769 k( 201) = ( 0.2252884 -0.2881386 -0.5869894), wk = 0.0030769 k( 202) = ( 0.2313772 -0.2959262 -0.6028540), wk = 0.0030769 k( 203) = ( 0.2374661 -0.3037137 -0.6187186), wk = 0.0030769 k( 204) = ( 0.2435550 -0.3115012 -0.6345832), wk = 0.0030769 k( 205) = ( 0.2496439 -0.3192888 -0.6504478), wk = 0.0030769 k( 206) = ( 0.2557327 -0.3270763 -0.6663123), wk = 0.0030769 k( 207) = ( 0.2618216 -0.3348638 -0.6821769), wk = 0.0030769 k( 208) = ( 0.2679105 -0.3426514 -0.6980415), wk = 0.0030769 k( 209) = ( 0.2739994 -0.3504389 -0.7139061), wk = 0.0030769 k( 210) = ( 0.2800882 -0.3582264 -0.7297707), wk = 0.0030769 k( 211) = ( 0.2861771 -0.3660140 -0.7456353), wk = 0.0030769 k( 212) = ( 0.2922660 -0.3738015 -0.7614998), wk = 0.0030769 k( 213) = ( 0.2983549 -0.3815890 -0.7773644), wk = 0.0030769 k( 214) = ( 0.3044437 -0.3893766 -0.7932290), wk = 0.0030769 k( 215) = ( 0.3105326 -0.3971641 -0.8090936), wk = 0.0030769 k( 216) = ( 0.3166215 -0.4049516 -0.8249581), wk = 0.0030769 k( 217) = ( 0.3227104 -0.4127392 -0.8408227), wk = 0.0030769 k( 218) = ( 0.3287992 -0.4205267 -0.8566873), wk = 0.0030769 k( 219) = ( 0.3348881 -0.4283142 -0.8725519), wk = 0.0030769 k( 220) = ( 0.3409770 -0.4361017 -0.8884165), wk = 0.0030769 k( 221) = ( 0.3470659 -0.4438893 -0.9042810), wk = 0.0030769 k( 222) = ( 0.6529341 -0.2716232 -0.7969407), wk = 0.0030769 k( 223) = ( 0.6468168 -0.2538676 -0.7969407), wk = 0.0030769 k( 224) = ( 0.6406994 -0.2361120 -0.7969407), wk = 0.0030769 k( 225) = ( 0.6345821 -0.2183565 -0.7969407), wk = 0.0030769 k( 226) = ( 0.6284647 -0.2006009 -0.7969407), wk = 0.0030769 k( 227) = ( 0.6223473 -0.1828453 -0.7969407), wk = 0.0030769 k( 228) = ( 0.6162300 -0.1650897 -0.7969407), wk = 0.0030769 k( 229) = ( 0.6101126 -0.1473342 -0.7969407), wk = 0.0030769 k( 230) = ( 0.6039952 -0.1295786 -0.7969407), wk = 0.0030769 k( 231) = ( 0.5978779 -0.1118230 -0.7969407), wk = 0.0030769 k( 232) = ( 0.5917605 -0.0940675 -0.7969407), wk = 0.0030769 k( 233) = ( 0.5856431 -0.0763119 -0.7969407), wk = 0.0030769 k( 234) = ( 0.5795258 -0.0585563 -0.7969407), wk = 0.0030769 k( 235) = ( 0.5734084 -0.0408008 -0.7969407), wk = 0.0030769 k( 236) = ( 0.5672910 -0.0230452 -0.7969407), wk = 0.0030769 k( 237) = ( 0.5611737 -0.0052896 -0.7969407), wk = 0.0030769 k( 238) = ( 0.5550563 0.0124660 -0.7969407), wk = 0.0030769 k( 239) = ( 0.5489389 0.0302215 -0.7969407), wk = 0.0030769 k( 240) = ( 0.5428216 0.0479771 -0.7969407), wk = 0.0030769 k( 241) = ( 0.5367042 0.0657327 -0.7969407), wk = 0.0030769 k( 242) = ( 0.5305868 0.0834882 -0.7969407), wk = 0.0030769 k( 243) = ( 0.5244695 0.1012438 -0.7969407), wk = 0.0030769 k( 244) = ( 0.5183521 0.1189994 -0.7969407), wk = 0.0030769 k( 245) = ( 0.5122347 0.1367550 -0.7969407), wk = 0.0030769 k( 246) = ( 0.5061174 0.1545105 -0.7969407), wk = 0.0030769 k( 247) = ( 0.5000000 0.1722661 -0.7969407), wk = 0.0030769 k( 248) = ( 0.5000000 0.1722661 -0.7969407), wk = 0.0030769 k( 249) = ( 0.5139031 0.1770562 -0.7871825), wk = 0.0030769 k( 250) = ( 0.5278062 0.1818462 -0.7774243), wk = 0.0030769 k( 251) = ( 0.5417093 0.1866363 -0.7676660), wk = 0.0030769 k( 252) = ( 0.5556124 0.1914264 -0.7579078), wk = 0.0030769 k( 253) = ( 0.5695155 0.1962164 -0.7481496), wk = 0.0030769 k( 254) = ( 0.5834186 0.2010065 -0.7383914), wk = 0.0030769 k( 255) = ( 0.5973217 0.2057966 -0.7286332), wk = 0.0030769 k( 256) = ( 0.6112248 0.2105866 -0.7188750), wk = 0.0030769 k( 257) = ( 0.6251279 0.2153767 -0.7091168), wk = 0.0030769 k( 258) = ( 0.6390310 0.2201668 -0.6993585), wk = 0.0030769 k( 259) = ( 0.6529341 0.2249568 -0.6896003), wk = 0.0030769 k( 260) = ( 0.6529341 0.2249568 -0.6896003), wk = 0.0030769 k( 261) = ( 0.6494584 0.2237593 -0.6714880), wk = 0.0030769 k( 262) = ( 0.6459826 0.2225618 -0.6533757), wk = 0.0030769 k( 263) = ( 0.6425068 0.2213643 -0.6352635), wk = 0.0030769 k( 264) = ( 0.6390310 0.2201668 -0.6171512), wk = 0.0030769 k( 265) = ( 0.6355553 0.2189693 -0.5990389), wk = 0.0030769 k( 266) = ( 0.6320795 0.2177717 -0.5809266), wk = 0.0030769 k( 267) = ( 0.6286037 0.2165742 -0.5628143), wk = 0.0030769 k( 268) = ( 0.6251279 0.2153767 -0.5447020), wk = 0.0030769 k( 269) = ( 0.6216522 0.2141792 -0.5265897), wk = 0.0030769 k( 270) = ( 0.6181764 0.2129817 -0.5084774), wk = 0.0030769 k( 271) = ( 0.6147006 0.2117842 -0.4903652), wk = 0.0030769 k( 272) = ( 0.6112248 0.2105866 -0.4722529), wk = 0.0030769 k( 273) = ( 0.6077491 0.2093891 -0.4541406), wk = 0.0030769 k( 274) = ( 0.6042733 0.2081916 -0.4360283), wk = 0.0030769 k( 275) = ( 0.6007975 0.2069941 -0.4179160), wk = 0.0030769 k( 276) = ( 0.5973217 0.2057966 -0.3998037), wk = 0.0030769 k( 277) = ( 0.5938459 0.2045990 -0.3816914), wk = 0.0030769 k( 278) = ( 0.5903702 0.2034015 -0.3635791), wk = 0.0030769 k( 279) = ( 0.5868944 0.2022040 -0.3454668), wk = 0.0030769 k( 280) = ( 0.5834186 0.2010065 -0.3273546), wk = 0.0030769 k( 281) = ( 0.5799429 0.1998090 -0.3092423), wk = 0.0030769 k( 282) = ( 0.5764671 0.1986115 -0.2911300), wk = 0.0030769 k( 283) = ( 0.5729913 0.1974140 -0.2730177), wk = 0.0030769 k( 284) = ( 0.5695155 0.1962164 -0.2549054), wk = 0.0030769 k( 285) = ( 0.5660397 0.1950189 -0.2367931), wk = 0.0030769 k( 286) = ( 0.5625640 0.1938214 -0.2186808), wk = 0.0030769 k( 287) = ( 0.5590882 0.1926239 -0.2005685), wk = 0.0030769 k( 288) = ( 0.5556124 0.1914264 -0.1824562), wk = 0.0030769 k( 289) = ( 0.5521366 0.1902288 -0.1643440), wk = 0.0030769 k( 290) = ( 0.5486609 0.1890313 -0.1462317), wk = 0.0030769 k( 291) = ( 0.5451851 0.1878338 -0.1281194), wk = 0.0030769 k( 292) = ( 0.5417093 0.1866363 -0.1100071), wk = 0.0030769 k( 293) = ( 0.5382335 0.1854388 -0.0918948), wk = 0.0030769 k( 294) = ( 0.5347578 0.1842413 -0.0737825), wk = 0.0030769 k( 295) = ( 0.5312820 0.1830437 -0.0556702), wk = 0.0030769 k( 296) = ( 0.5278062 0.1818462 -0.0375580), wk = 0.0030769 k( 297) = ( 0.5243304 0.1806487 -0.0194456), wk = 0.0030769 k( 298) = ( 0.5208547 0.1794512 -0.0013334), wk = 0.0030769 k( 299) = ( 0.5173789 0.1782537 0.0167789), wk = 0.0030769 k( 300) = ( 0.5139031 0.1770562 0.0348912), wk = 0.0030769 k( 301) = ( 0.5104273 0.1758586 0.0530035), wk = 0.0030769 k( 302) = ( 0.5069516 0.1746611 0.0711158), wk = 0.0030769 k( 303) = ( 0.5034758 0.1734636 0.0892281), wk = 0.0030769 k( 304) = ( 0.5000000 0.1722661 0.1073404), wk = 0.0030769 k( 305) = ( 0.5000000 -0.6394885 -0.3984703), wk = 0.0030769 k( 306) = ( 0.5152934 -0.6308752 -0.3931033), wk = 0.0030769 k( 307) = ( 0.5305868 -0.6222619 -0.3877363), wk = 0.0030769 k( 308) = ( 0.5458802 -0.6136486 -0.3823693), wk = 0.0030769 k( 309) = ( 0.5611737 -0.6050353 -0.3770023), wk = 0.0030769 k( 310) = ( 0.5764671 -0.5964220 -0.3716353), wk = 0.0030769 k( 311) = ( 0.5917605 -0.5878087 -0.3662682), wk = 0.0030769 k( 312) = ( 0.6070539 -0.5791954 -0.3609012), wk = 0.0030769 k( 313) = ( 0.6223473 -0.5705821 -0.3555342), wk = 0.0030769 k( 314) = ( 0.6376407 -0.5619688 -0.3501672), wk = 0.0030769 k( 315) = ( 0.6529341 -0.5533555 -0.3448002), wk = 0.0030769 k( 316) = ( 0.6682276 -0.5447422 -0.3394331), wk = 0.0030769 k( 317) = ( 0.6835210 -0.5361289 -0.3340661), wk = 0.0030769 k( 318) = ( 0.6988144 -0.5275156 -0.3286991), wk = 0.0030769 k( 319) = ( 0.7141078 -0.5189023 -0.3233321), wk = 0.0030769 k( 320) = ( 0.7294012 -0.5102890 -0.3179651), wk = 0.0030769 k( 321) = ( 0.7446946 -0.5016757 -0.3125981), wk = 0.0030769 k( 322) = ( 0.7599881 -0.4930624 -0.3072310), wk = 0.0030769 k( 323) = ( 0.7752815 -0.4844490 -0.3018640), wk = 0.0030769 k( 324) = ( 0.7905749 -0.4758358 -0.2964970), wk = 0.0030769 k( 325) = ( 0.8058683 -0.4672224 -0.2911300), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0104167 0.0000000 0.0000000), wk = 0.0030769 k( 3) = ( 0.0208333 -0.0000000 0.0000000), wk = 0.0030769 k( 4) = ( 0.0312500 0.0000000 0.0000000), wk = 0.0030769 k( 5) = ( 0.0416667 -0.0000000 0.0000000), wk = 0.0030769 k( 6) = ( 0.0520833 -0.0000000 -0.0000000), wk = 0.0030769 k( 7) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0030769 k( 8) = ( 0.0729167 -0.0000000 0.0000000), wk = 0.0030769 k( 9) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0030769 k( 10) = ( 0.0937500 0.0000000 -0.0000000), wk = 0.0030769 k( 11) = ( 0.1041667 -0.0000000 0.0000000), wk = 0.0030769 k( 12) = ( 0.1145833 0.0000000 -0.0000000), wk = 0.0030769 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0030769 k( 14) = ( 0.1354167 -0.0000000 0.0000000), wk = 0.0030769 k( 15) = ( 0.1458333 0.0000000 -0.0000000), wk = 0.0030769 k( 16) = ( 0.1562500 0.0000000 0.0000000), wk = 0.0030769 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0030769 k( 18) = ( 0.1770833 -0.0000000 0.0000000), wk = 0.0030769 k( 19) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0030769 k( 20) = ( 0.1979167 -0.0000000 -0.0000000), wk = 0.0030769 k( 21) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0030769 k( 22) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0030769 k( 23) = ( 0.2291667 -0.0000000 -0.0000000), wk = 0.0030769 k( 24) = ( 0.2395833 -0.0000000 -0.0000000), wk = 0.0030769 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030769 k( 26) = ( 0.2604167 -0.0000000 0.0000000), wk = 0.0030769 k( 27) = ( 0.2708333 -0.0000000 0.0000000), wk = 0.0030769 k( 28) = ( 0.2812500 -0.0000000 -0.0000000), wk = 0.0030769 k( 29) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0030769 k( 30) = ( 0.3020833 0.0000000 0.0000000), wk = 0.0030769 k( 31) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0030769 k( 32) = ( 0.3229167 -0.0000000 -0.0000000), wk = 0.0030769 k( 33) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0030769 k( 34) = ( 0.3437500 -0.0000000 0.0000000), wk = 0.0030769 k( 35) = ( 0.3541667 0.0000000 -0.0000000), wk = 0.0030769 k( 36) = ( 0.3645833 -0.0000000 0.0000000), wk = 0.0030769 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0030769 k( 38) = ( 0.3854167 -0.0000000 0.0000000), wk = 0.0030769 k( 39) = ( 0.3958333 -0.0000000 0.0000000), wk = 0.0030769 k( 40) = ( 0.4062500 -0.0000000 -0.0000000), wk = 0.0030769 k( 41) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0030769 k( 42) = ( 0.4270833 -0.0000000 0.0000000), wk = 0.0030769 k( 43) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0030769 k( 44) = ( 0.4479167 -0.0000000 -0.0000000), wk = 0.0030769 k( 45) = ( 0.4583333 -0.0000000 -0.0000000), wk = 0.0030769 k( 46) = ( 0.4687500 0.0000000 0.0000000), wk = 0.0030769 k( 47) = ( 0.4791667 -0.0000000 -0.0000000), wk = 0.0030769 k( 48) = ( 0.4895833 -0.0000000 0.0000000), wk = 0.0030769 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030769 k( 50) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030769 k( 51) = ( 0.5000000 0.0060666 -0.0060666), wk = 0.0030769 k( 52) = ( 0.5000000 0.0121332 -0.0121332), wk = 0.0030769 k( 53) = ( 0.5000000 0.0181998 -0.0181999), wk = 0.0030769 k( 54) = ( 0.5000000 0.0242665 -0.0242665), wk = 0.0030769 k( 55) = ( 0.5000000 0.0303331 -0.0303331), wk = 0.0030769 k( 56) = ( 0.5000000 0.0363997 -0.0363997), wk = 0.0030769 k( 57) = ( 0.5000000 0.0424663 -0.0424663), wk = 0.0030769 k( 58) = ( 0.5000000 0.0485329 -0.0485329), wk = 0.0030769 k( 59) = ( 0.5000000 0.0545995 -0.0545995), wk = 0.0030769 k( 60) = ( 0.5000000 0.0606662 -0.0606662), wk = 0.0030769 k( 61) = ( 0.5000000 0.0667328 -0.0667328), wk = 0.0030769 k( 62) = ( 0.5000000 0.0727994 -0.0727994), wk = 0.0030769 k( 63) = ( 0.5000000 0.0788660 -0.0788660), wk = 0.0030769 k( 64) = ( 0.5000000 0.0849326 -0.0849326), wk = 0.0030769 k( 65) = ( 0.5000000 0.0909992 -0.0909992), wk = 0.0030769 k( 66) = ( 0.5000000 0.0970659 -0.0970659), wk = 0.0030769 k( 67) = ( 0.5000000 0.1031325 -0.1031325), wk = 0.0030769 k( 68) = ( 0.5000000 0.1091991 -0.1091991), wk = 0.0030769 k( 69) = ( 0.5000000 0.1152657 -0.1152657), wk = 0.0030769 k( 70) = ( 0.5000000 0.1213323 -0.1213323), wk = 0.0030769 k( 71) = ( 0.5000000 0.1273989 -0.1273989), wk = 0.0030769 k( 72) = ( 0.5000000 0.1334655 -0.1334655), wk = 0.0030769 k( 73) = ( 0.5000000 0.1395322 -0.1395322), wk = 0.0030769 k( 74) = ( 0.5000000 0.1455988 -0.1455988), wk = 0.0030769 k( 75) = ( 0.5000000 0.1516654 -0.1516654), wk = 0.0030769 k( 76) = ( 0.5000000 0.1577320 -0.1577320), wk = 0.0030769 k( 77) = ( 0.5000000 0.1637986 -0.1637986), wk = 0.0030769 k( 78) = ( 0.5000000 0.1698652 -0.1698652), wk = 0.0030769 k( 79) = ( 0.5000000 0.1759319 -0.1759319), wk = 0.0030769 k( 80) = ( 0.5000000 0.1819985 -0.1819985), wk = 0.0030769 k( 81) = ( 0.5000000 0.1880651 -0.1880651), wk = 0.0030769 k( 82) = ( 0.5000000 0.1941317 -0.1941317), wk = 0.0030769 k( 83) = ( 0.8058683 0.5000000 0.1941317), wk = 0.0030769 k( 84) = ( 0.7997509 0.5000000 0.2002491), wk = 0.0030769 k( 85) = ( 0.7936336 0.5000000 0.2063664), wk = 0.0030769 k( 86) = ( 0.7875162 0.5000000 0.2124838), wk = 0.0030769 k( 87) = ( 0.7813988 0.5000000 0.2186012), wk = 0.0030769 k( 88) = ( 0.7752815 0.5000000 0.2247185), wk = 0.0030769 k( 89) = ( 0.7691641 0.5000000 0.2308359), wk = 0.0030769 k( 90) = ( 0.7630467 0.5000000 0.2369533), wk = 0.0030769 k( 91) = ( 0.7569294 0.5000000 0.2430706), wk = 0.0030769 k( 92) = ( 0.7508120 0.5000000 0.2491880), wk = 0.0030769 k( 93) = ( 0.7446946 0.5000000 0.2553054), wk = 0.0030769 k( 94) = ( 0.7385773 0.5000000 0.2614227), wk = 0.0030769 k( 95) = ( 0.7324599 0.5000000 0.2675401), wk = 0.0030769 k( 96) = ( 0.7263425 0.5000000 0.2736575), wk = 0.0030769 k( 97) = ( 0.7202252 0.5000000 0.2797748), wk = 0.0030769 k( 98) = ( 0.7141078 0.5000000 0.2858922), wk = 0.0030769 k( 99) = ( 0.7079904 0.5000000 0.2920096), wk = 0.0030769 k( 100) = ( 0.7018731 0.5000000 0.2981269), wk = 0.0030769 k( 101) = ( 0.6957557 0.5000000 0.3042443), wk = 0.0030769 k( 102) = ( 0.6896383 0.5000000 0.3103617), wk = 0.0030769 k( 103) = ( 0.6835210 0.5000000 0.3164790), wk = 0.0030769 k( 104) = ( 0.6774036 0.5000000 0.3225964), wk = 0.0030769 k( 105) = ( 0.6712862 0.5000000 0.3287138), wk = 0.0030769 k( 106) = ( 0.6651689 0.5000000 0.3348311), wk = 0.0030769 k( 107) = ( 0.6590515 0.5000000 0.3409485), wk = 0.0030769 k( 108) = ( 0.6529341 0.5000000 0.3470659), wk = 0.0030769 k( 109) = ( 0.6468168 0.5000000 0.3531832), wk = 0.0030769 k( 110) = ( 0.6406994 0.5000000 0.3593006), wk = 0.0030769 k( 111) = ( 0.6345821 0.5000000 0.3654179), wk = 0.0030769 k( 112) = ( 0.6284647 0.5000000 0.3715353), wk = 0.0030769 k( 113) = ( 0.6223473 0.5000000 0.3776527), wk = 0.0030769 k( 114) = ( 0.6162300 0.5000000 0.3837701), wk = 0.0030769 k( 115) = ( 0.6101126 0.5000000 0.3898874), wk = 0.0030769 k( 116) = ( 0.6039952 0.5000000 0.3960048), wk = 0.0030769 k( 117) = ( 0.5978779 0.5000000 0.4021222), wk = 0.0030769 k( 118) = ( 0.5917605 0.5000000 0.4082395), wk = 0.0030769 k( 119) = ( 0.5856431 0.5000000 0.4143569), wk = 0.0030769 k( 120) = ( 0.5795258 0.5000000 0.4204742), wk = 0.0030769 k( 121) = ( 0.5734084 0.5000000 0.4265916), wk = 0.0030769 k( 122) = ( 0.5672910 0.5000000 0.4327090), wk = 0.0030769 k( 123) = ( 0.5611737 0.5000000 0.4388263), wk = 0.0030769 k( 124) = ( 0.5550563 0.5000000 0.4449437), wk = 0.0030769 k( 125) = ( 0.5489389 0.5000000 0.4510611), wk = 0.0030769 k( 126) = ( 0.5428216 0.5000000 0.4571784), wk = 0.0030769 k( 127) = ( 0.5367042 0.5000000 0.4632958), wk = 0.0030769 k( 128) = ( 0.5305868 0.5000000 0.4694132), wk = 0.0030769 k( 129) = ( 0.5244695 0.5000000 0.4755305), wk = 0.0030769 k( 130) = ( 0.5183521 0.5000000 0.4816479), wk = 0.0030769 k( 131) = ( 0.5122347 0.5000000 0.4877653), wk = 0.0030769 k( 132) = ( 0.5061174 0.5000000 0.4938826), wk = 0.0030769 k( 133) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 135) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0030769 k( 136) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0030769 k( 137) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0030769 k( 138) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0030769 k( 139) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0030769 k( 140) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0030769 k( 141) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0030769 k( 142) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0030769 k( 143) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0030769 k( 144) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0030769 k( 145) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0030769 k( 146) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0030769 k( 147) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0030769 k( 148) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0030769 k( 149) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0030769 k( 150) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0030769 k( 151) = ( 0.2068966 0.2068966 0.2068966), wk = 0.0030769 k( 152) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0030769 k( 153) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0030769 k( 154) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0030769 k( 155) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0030769 k( 156) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0030769 k( 157) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0030769 k( 158) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0030769 k( 159) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0030769 k( 160) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0030769 k( 161) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0030769 k( 162) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0030769 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 165) = ( 0.0060889 0.0000000 -0.0060889), wk = 0.0030769 k( 166) = ( 0.0121777 -0.0000000 -0.0121777), wk = 0.0030769 k( 167) = ( 0.0182666 0.0000000 -0.0182666), wk = 0.0030769 k( 168) = ( 0.0243555 -0.0000000 -0.0243555), wk = 0.0030769 k( 169) = ( 0.0304444 -0.0000000 -0.0304444), wk = 0.0030769 k( 170) = ( 0.0365333 -0.0000000 -0.0365333), wk = 0.0030769 k( 171) = ( 0.0426221 0.0000000 -0.0426221), wk = 0.0030769 k( 172) = ( 0.0487110 -0.0000000 -0.0487110), wk = 0.0030769 k( 173) = ( 0.0547999 0.0000000 -0.0547999), wk = 0.0030769 k( 174) = ( 0.0608887 -0.0000000 -0.0608887), wk = 0.0030769 k( 175) = ( 0.0669776 -0.0000000 -0.0669776), wk = 0.0030769 k( 176) = ( 0.0730665 -0.0000000 -0.0730665), wk = 0.0030769 k( 177) = ( 0.0791554 0.0000000 -0.0791554), wk = 0.0030769 k( 178) = ( 0.0852442 0.0000000 -0.0852442), wk = 0.0030769 k( 179) = ( 0.0913331 -0.0000000 -0.0913331), wk = 0.0030769 k( 180) = ( 0.0974220 0.0000000 -0.0974220), wk = 0.0030769 k( 181) = ( 0.1035109 -0.0000000 -0.1035109), wk = 0.0030769 k( 182) = ( 0.1095997 0.0000000 -0.1095997), wk = 0.0030769 k( 183) = ( 0.1156886 0.0000000 -0.1156886), wk = 0.0030769 k( 184) = ( 0.1217775 0.0000000 -0.1217775), wk = 0.0030769 k( 185) = ( 0.1278664 -0.0000000 -0.1278664), wk = 0.0030769 k( 186) = ( 0.1339552 -0.0000000 -0.1339552), wk = 0.0030769 k( 187) = ( 0.1400441 0.0000000 -0.1400441), wk = 0.0030769 k( 188) = ( 0.1461330 -0.0000000 -0.1461330), wk = 0.0030769 k( 189) = ( 0.1522219 0.0000000 -0.1522219), wk = 0.0030769 k( 190) = ( 0.1583107 0.0000000 -0.1583107), wk = 0.0030769 k( 191) = ( 0.1643996 -0.0000000 -0.1643996), wk = 0.0030769 k( 192) = ( 0.1704885 0.0000000 -0.1704885), wk = 0.0030769 k( 193) = ( 0.1765774 0.0000000 -0.1765774), wk = 0.0030769 k( 194) = ( 0.1826662 -0.0000000 -0.1826662), wk = 0.0030769 k( 195) = ( 0.1887551 -0.0000000 -0.1887551), wk = 0.0030769 k( 196) = ( 0.1948440 -0.0000000 -0.1948440), wk = 0.0030769 k( 197) = ( 0.2009329 -0.0000000 -0.2009329), wk = 0.0030769 k( 198) = ( 0.2070217 -0.0000000 -0.2070217), wk = 0.0030769 k( 199) = ( 0.2131106 -0.0000000 -0.2131106), wk = 0.0030769 k( 200) = ( 0.2191995 -0.0000000 -0.2191995), wk = 0.0030769 k( 201) = ( 0.2252884 -0.0000000 -0.2252884), wk = 0.0030769 k( 202) = ( 0.2313772 0.0000000 -0.2313772), wk = 0.0030769 k( 203) = ( 0.2374661 0.0000000 -0.2374661), wk = 0.0030769 k( 204) = ( 0.2435550 -0.0000000 -0.2435550), wk = 0.0030769 k( 205) = ( 0.2496439 0.0000000 -0.2496439), wk = 0.0030769 k( 206) = ( 0.2557327 -0.0000000 -0.2557327), wk = 0.0030769 k( 207) = ( 0.2618216 -0.0000000 -0.2618216), wk = 0.0030769 k( 208) = ( 0.2679105 -0.0000000 -0.2679105), wk = 0.0030769 k( 209) = ( 0.2739994 -0.0000000 -0.2739994), wk = 0.0030769 k( 210) = ( 0.2800882 -0.0000000 -0.2800882), wk = 0.0030769 k( 211) = ( 0.2861771 -0.0000000 -0.2861771), wk = 0.0030769 k( 212) = ( 0.2922660 -0.0000000 -0.2922660), wk = 0.0030769 k( 213) = ( 0.2983549 -0.0000000 -0.2983549), wk = 0.0030769 k( 214) = ( 0.3044437 0.0000000 -0.3044437), wk = 0.0030769 k( 215) = ( 0.3105326 -0.0000000 -0.3105326), wk = 0.0030769 k( 216) = ( 0.3166215 0.0000000 -0.3166215), wk = 0.0030769 k( 217) = ( 0.3227104 -0.0000000 -0.3227104), wk = 0.0030769 k( 218) = ( 0.3287992 -0.0000000 -0.3287992), wk = 0.0030769 k( 219) = ( 0.3348881 0.0000000 -0.3348881), wk = 0.0030769 k( 220) = ( 0.3409770 0.0000000 -0.3409770), wk = 0.0030769 k( 221) = ( 0.3470659 0.0000000 -0.3470658), wk = 0.0030769 k( 222) = ( 0.6529341 0.3470659 -0.0000000), wk = 0.0030769 k( 223) = ( 0.6468168 0.3531832 -0.0000000), wk = 0.0030769 k( 224) = ( 0.6406994 0.3593006 0.0000000), wk = 0.0030769 k( 225) = ( 0.6345821 0.3654179 -0.0000000), wk = 0.0030769 k( 226) = ( 0.6284647 0.3715353 -0.0000000), wk = 0.0030769 k( 227) = ( 0.6223473 0.3776527 0.0000000), wk = 0.0030769 k( 228) = ( 0.6162300 0.3837700 -0.0000000), wk = 0.0030769 k( 229) = ( 0.6101126 0.3898874 -0.0000000), wk = 0.0030769 k( 230) = ( 0.6039952 0.3960048 0.0000000), wk = 0.0030769 k( 231) = ( 0.5978779 0.4021222 0.0000000), wk = 0.0030769 k( 232) = ( 0.5917605 0.4082395 0.0000000), wk = 0.0030769 k( 233) = ( 0.5856431 0.4143569 0.0000000), wk = 0.0030769 k( 234) = ( 0.5795258 0.4204742 -0.0000000), wk = 0.0030769 k( 235) = ( 0.5734084 0.4265916 -0.0000000), wk = 0.0030769 k( 236) = ( 0.5672910 0.4327090 -0.0000000), wk = 0.0030769 k( 237) = ( 0.5611737 0.4388263 -0.0000000), wk = 0.0030769 k( 238) = ( 0.5550563 0.4449437 -0.0000000), wk = 0.0030769 k( 239) = ( 0.5489389 0.4510611 0.0000000), wk = 0.0030769 k( 240) = ( 0.5428216 0.4571784 0.0000000), wk = 0.0030769 k( 241) = ( 0.5367042 0.4632958 -0.0000000), wk = 0.0030769 k( 242) = ( 0.5305868 0.4694132 -0.0000000), wk = 0.0030769 k( 243) = ( 0.5244695 0.4755305 0.0000000), wk = 0.0030769 k( 244) = ( 0.5183521 0.4816479 -0.0000000), wk = 0.0030769 k( 245) = ( 0.5122347 0.4877653 -0.0000000), wk = 0.0030769 k( 246) = ( 0.5061174 0.4938826 -0.0000000), wk = 0.0030769 k( 247) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 248) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 249) = ( 0.5139031 0.5139031 0.0176483), wk = 0.0030769 k( 250) = ( 0.5278062 0.5278062 0.0352967), wk = 0.0030769 k( 251) = ( 0.5417093 0.5417093 0.0529450), wk = 0.0030769 k( 252) = ( 0.5556124 0.5556124 0.0705934), wk = 0.0030769 k( 253) = ( 0.5695155 0.5695155 0.0882417), wk = 0.0030769 k( 254) = ( 0.5834186 0.5834186 0.1058900), wk = 0.0030769 k( 255) = ( 0.5973217 0.5973217 0.1235384), wk = 0.0030769 k( 256) = ( 0.6112248 0.6112248 0.1411867), wk = 0.0030769 k( 257) = ( 0.6251279 0.6251279 0.1588350), wk = 0.0030769 k( 258) = ( 0.6390310 0.6390310 0.1764834), wk = 0.0030769 k( 259) = ( 0.6529341 0.6529341 0.1941317), wk = 0.0030769 k( 260) = ( 0.6529341 0.6529341 0.1941317), wk = 0.0030769 k( 261) = ( 0.6494584 0.6494584 0.2010833), wk = 0.0030769 k( 262) = ( 0.6459826 0.6459826 0.2080348), wk = 0.0030769 k( 263) = ( 0.6425068 0.6425068 0.2149864), wk = 0.0030769 k( 264) = ( 0.6390310 0.6390310 0.2219379), wk = 0.0030769 k( 265) = ( 0.6355553 0.6355553 0.2288895), wk = 0.0030769 k( 266) = ( 0.6320795 0.6320795 0.2358410), wk = 0.0030769 k( 267) = ( 0.6286037 0.6286037 0.2427926), wk = 0.0030769 k( 268) = ( 0.6251279 0.6251279 0.2497441), wk = 0.0030769 k( 269) = ( 0.6216522 0.6216522 0.2566957), wk = 0.0030769 k( 270) = ( 0.6181764 0.6181764 0.2636472), wk = 0.0030769 k( 271) = ( 0.6147006 0.6147006 0.2705988), wk = 0.0030769 k( 272) = ( 0.6112248 0.6112248 0.2775503), wk = 0.0030769 k( 273) = ( 0.6077491 0.6077491 0.2845019), wk = 0.0030769 k( 274) = ( 0.6042733 0.6042733 0.2914534), wk = 0.0030769 k( 275) = ( 0.6007975 0.6007975 0.2984050), wk = 0.0030769 k( 276) = ( 0.5973217 0.5973217 0.3053565), wk = 0.0030769 k( 277) = ( 0.5938459 0.5938459 0.3123081), wk = 0.0030769 k( 278) = ( 0.5903702 0.5903702 0.3192596), wk = 0.0030769 k( 279) = ( 0.5868944 0.5868944 0.3262112), wk = 0.0030769 k( 280) = ( 0.5834186 0.5834186 0.3331628), wk = 0.0030769 k( 281) = ( 0.5799429 0.5799429 0.3401143), wk = 0.0030769 k( 282) = ( 0.5764671 0.5764671 0.3470659), wk = 0.0030769 k( 283) = ( 0.5729913 0.5729913 0.3540174), wk = 0.0030769 k( 284) = ( 0.5695155 0.5695155 0.3609690), wk = 0.0030769 k( 285) = ( 0.5660397 0.5660397 0.3679205), wk = 0.0030769 k( 286) = ( 0.5625640 0.5625640 0.3748721), wk = 0.0030769 k( 287) = ( 0.5590882 0.5590882 0.3818236), wk = 0.0030769 k( 288) = ( 0.5556124 0.5556124 0.3887752), wk = 0.0030769 k( 289) = ( 0.5521366 0.5521366 0.3957267), wk = 0.0030769 k( 290) = ( 0.5486609 0.5486609 0.4026783), wk = 0.0030769 k( 291) = ( 0.5451851 0.5451851 0.4096298), wk = 0.0030769 k( 292) = ( 0.5417093 0.5417093 0.4165814), wk = 0.0030769 k( 293) = ( 0.5382335 0.5382335 0.4235329), wk = 0.0030769 k( 294) = ( 0.5347578 0.5347578 0.4304845), wk = 0.0030769 k( 295) = ( 0.5312820 0.5312820 0.4374360), wk = 0.0030769 k( 296) = ( 0.5278062 0.5278062 0.4443876), wk = 0.0030769 k( 297) = ( 0.5243304 0.5243304 0.4513391), wk = 0.0030769 k( 298) = ( 0.5208547 0.5208547 0.4582907), wk = 0.0030769 k( 299) = ( 0.5173789 0.5173789 0.4652422), wk = 0.0030769 k( 300) = ( 0.5139031 0.5139031 0.4721938), wk = 0.0030769 k( 301) = ( 0.5104273 0.5104273 0.4791453), wk = 0.0030769 k( 302) = ( 0.5069516 0.5069516 0.4860969), wk = 0.0030769 k( 303) = ( 0.5034758 0.5034758 0.4930484), wk = 0.0030769 k( 304) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 305) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030769 k( 306) = ( 0.5152934 0.0173533 0.0173533), wk = 0.0030769 k( 307) = ( 0.5305868 0.0347066 0.0347066), wk = 0.0030769 k( 308) = ( 0.5458802 0.0520599 0.0520599), wk = 0.0030769 k( 309) = ( 0.5611737 0.0694132 0.0694132), wk = 0.0030769 k( 310) = ( 0.5764671 0.0867665 0.0867665), wk = 0.0030769 k( 311) = ( 0.5917605 0.1041198 0.1041198), wk = 0.0030769 k( 312) = ( 0.6070539 0.1214730 0.1214730), wk = 0.0030769 k( 313) = ( 0.6223473 0.1388263 0.1388263), wk = 0.0030769 k( 314) = ( 0.6376407 0.1561796 0.1561796), wk = 0.0030769 k( 315) = ( 0.6529341 0.1735329 0.1735329), wk = 0.0030769 k( 316) = ( 0.6682276 0.1908862 0.1908862), wk = 0.0030769 k( 317) = ( 0.6835210 0.2082395 0.2082395), wk = 0.0030769 k( 318) = ( 0.6988144 0.2255928 0.2255928), wk = 0.0030769 k( 319) = ( 0.7141078 0.2429461 0.2429461), wk = 0.0030769 k( 320) = ( 0.7294012 0.2602994 0.2602994), wk = 0.0030769 k( 321) = ( 0.7446946 0.2776527 0.2776527), wk = 0.0030769 k( 322) = ( 0.7599881 0.2950060 0.2950060), wk = 0.0030769 k( 323) = ( 0.7752815 0.3123593 0.3123593), wk = 0.0030769 k( 324) = ( 0.7905749 0.3297126 0.3297126), wk = 0.0030769 k( 325) = ( 0.8058683 0.3470659 0.3470659), wk = 0.0030769 Dense grid: 47549 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 20109 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 146, 34) NL pseudopotentials 0.11 Mb ( 73, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1320) G-vector shells 0.01 Mb ( 1091) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 146, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.10 Mb ( 96, 2, 34) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./CuCSN.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 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 4.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 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 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.1 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 6.7 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.4 secs Computing kpt #: 13 total cpu time spent up to now is 7.7 secs Computing kpt #: 14 total cpu time spent up to now is 8.1 secs Computing kpt #: 15 total cpu time spent up to now is 8.5 secs Computing kpt #: 16 total cpu time spent up to now is 8.9 secs Computing kpt #: 17 total cpu time spent up to now is 9.2 secs Computing kpt #: 18 total cpu time spent up to now is 9.5 secs Computing kpt #: 19 total cpu time spent up to now is 9.9 secs Computing kpt #: 20 total cpu time spent up to now is 10.3 secs Computing kpt #: 21 total cpu time spent up to now is 10.8 secs Computing kpt #: 22 total cpu time spent up to now is 11.2 secs Computing kpt #: 23 total cpu time spent up to now is 11.7 secs Computing kpt #: 24 total cpu time spent up to now is 12.1 secs Computing kpt #: 25 total cpu time spent up to now is 12.6 secs Computing kpt #: 26 total cpu time spent up to now is 12.9 secs Computing kpt #: 27 total cpu time spent up to now is 13.2 secs Computing kpt #: 28 total cpu time spent up to now is 13.5 secs Computing kpt #: 29 total cpu time spent up to now is 13.9 secs Computing kpt #: 30 total cpu time spent up to now is 14.3 secs Computing kpt #: 31 total cpu time spent up to now is 14.6 secs Computing kpt #: 32 total cpu time spent up to now is 14.9 secs Computing kpt #: 33 total cpu time spent up to now is 15.3 secs Computing kpt #: 34 total cpu time spent up to now is 15.6 secs Computing kpt #: 35 total cpu time spent up to now is 16.0 secs Computing kpt #: 36 total cpu time spent up to now is 16.3 secs Computing kpt #: 37 total cpu time spent up to now is 16.6 secs Computing kpt #: 38 total cpu time spent up to now is 16.9 secs Computing kpt #: 39 total cpu time spent up to now is 17.3 secs Computing kpt #: 40 total cpu time spent up to now is 17.6 secs Computing kpt #: 41 total cpu time spent up to now is 18.0 secs Computing kpt #: 42 total cpu time spent up to now is 18.3 secs Computing kpt #: 43 total cpu time spent up to now is 18.6 secs Computing kpt #: 44 total cpu time spent up to now is 18.9 secs Computing kpt #: 45 total cpu time spent up to now is 19.2 secs Computing kpt #: 46 total cpu time spent up to now is 19.5 secs Computing kpt #: 47 total cpu time spent up to now is 19.9 secs Computing kpt #: 48 total cpu time spent up to now is 20.2 secs Computing kpt #: 49 total cpu time spent up to now is 20.5 secs Computing kpt #: 50 total cpu time spent up to now is 20.8 secs Computing kpt #: 51 total cpu time spent up to now is 21.1 secs Computing kpt #: 52 total cpu time spent up to now is 21.4 secs Computing kpt #: 53 total cpu time spent up to now is 21.7 secs Computing kpt #: 54 total cpu time spent up to now is 22.1 secs Computing kpt #: 55 total cpu time spent up to now is 22.4 secs Computing kpt #: 56 total cpu time spent up to now is 22.8 secs Computing kpt #: 57 total cpu time spent up to now is 23.2 secs Computing kpt #: 58 total cpu time spent up to now is 23.5 secs Computing kpt #: 59 total cpu time spent up to now is 23.8 secs Computing kpt #: 60 total cpu time spent up to now is 24.2 secs Computing kpt #: 61 total cpu time spent up to now is 24.6 secs Computing kpt #: 62 total cpu time spent up to now is 24.9 secs Computing kpt #: 63 total cpu time spent up to now is 25.2 secs Computing kpt #: 64 total cpu time spent up to now is 25.5 secs Computing kpt #: 65 total cpu time spent up to now is 25.9 secs Computing kpt #: 66 total cpu time spent up to now is 26.2 secs Computing kpt #: 67 total cpu time spent up to now is 26.5 secs Computing kpt #: 68 total cpu time spent up to now is 26.9 secs Computing kpt #: 69 total cpu time spent up to now is 27.3 secs Computing kpt #: 70 total cpu time spent up to now is 27.7 secs Computing kpt #: 71 total cpu time spent up to now is 28.1 secs Computing kpt #: 72 total cpu time spent up to now is 28.4 secs Computing kpt #: 73 total cpu time spent up to now is 28.7 secs Computing kpt #: 74 total cpu time spent up to now is 29.1 secs Computing kpt #: 75 total cpu time spent up to now is 29.4 secs Computing kpt #: 76 total cpu time spent up to now is 29.8 secs Computing kpt #: 77 total cpu time spent up to now is 30.2 secs Computing kpt #: 78 total cpu time spent up to now is 30.5 secs Computing kpt #: 79 total cpu time spent up to now is 30.8 secs Computing kpt #: 80 total cpu time spent up to now is 31.2 secs Computing kpt #: 81 total cpu time spent up to now is 31.5 secs Computing kpt #: 82 total cpu time spent up to now is 31.9 secs Computing kpt #: 83 total cpu time spent up to now is 32.2 secs Computing kpt #: 84 total cpu time spent up to now is 32.6 secs Computing kpt #: 85 total cpu time spent up to now is 32.9 secs Computing kpt #: 86 total cpu time spent up to now is 33.3 secs Computing kpt #: 87 total cpu time spent up to now is 33.6 secs Computing kpt #: 88 total cpu time spent up to now is 34.0 secs Computing kpt #: 89 total cpu time spent up to now is 34.3 secs Computing kpt #: 90 total cpu time spent up to now is 34.6 secs Computing kpt #: 91 total cpu time spent up to now is 35.0 secs Computing kpt #: 92 total cpu time spent up to now is 35.3 secs Computing kpt #: 93 total cpu time spent up to now is 35.7 secs Computing kpt #: 94 total cpu time spent up to now is 36.1 secs Computing kpt #: 95 total cpu time spent up to now is 36.5 secs Computing kpt #: 96 total cpu time spent up to now is 36.8 secs Computing kpt #: 97 total cpu time spent up to now is 37.2 secs Computing kpt #: 98 total cpu time spent up to now is 37.5 secs Computing kpt #: 99 total cpu time spent up to now is 37.9 secs Computing kpt #: 100 total cpu time spent up to now is 38.3 secs Computing kpt #: 101 total cpu time spent up to now is 38.8 secs Computing kpt #: 102 total cpu time spent up to now is 39.1 secs Computing kpt #: 103 total cpu time spent up to now is 39.4 secs Computing kpt #: 104 total cpu time spent up to now is 39.8 secs Computing kpt #: 105 total cpu time spent up to now is 40.1 secs Computing kpt #: 106 total cpu time spent up to now is 40.4 secs Computing kpt #: 107 total cpu time spent up to now is 40.8 secs Computing kpt #: 108 total cpu time spent up to now is 41.1 secs Computing kpt #: 109 total cpu time spent up to now is 41.5 secs Computing kpt #: 110 total cpu time spent up to now is 41.8 secs Computing kpt #: 111 total cpu time spent up to now is 42.2 secs Computing kpt #: 112 total cpu time spent up to now is 42.6 secs Computing kpt #: 113 total cpu time spent up to now is 43.0 secs Computing kpt #: 114 total cpu time spent up to now is 43.3 secs Computing kpt #: 115 total cpu time spent up to now is 43.7 secs Computing kpt #: 116 total cpu time spent up to now is 44.0 secs Computing kpt #: 117 total cpu time spent up to now is 44.4 secs Computing kpt #: 118 total cpu time spent up to now is 44.7 secs Computing kpt #: 119 total cpu time spent up to now is 45.0 secs Computing kpt #: 120 total cpu time spent up to now is 45.4 secs Computing kpt #: 121 total cpu time spent up to now is 45.8 secs Computing kpt #: 122 total cpu time spent up to now is 46.1 secs Computing kpt #: 123 total cpu time spent up to now is 46.5 secs Computing kpt #: 124 total cpu time spent up to now is 46.8 secs Computing kpt #: 125 total cpu time spent up to now is 47.2 secs Computing kpt #: 126 total cpu time spent up to now is 47.5 secs Computing kpt #: 127 total cpu time spent up to now is 47.9 secs Computing kpt #: 128 total cpu time spent up to now is 48.3 secs Computing kpt #: 129 total cpu time spent up to now is 48.7 secs Computing kpt #: 130 total cpu time spent up to now is 49.0 secs Computing kpt #: 131 total cpu time spent up to now is 49.4 secs Computing kpt #: 132 total cpu time spent up to now is 49.7 secs Computing kpt #: 133 total cpu time spent up to now is 50.0 secs Computing kpt #: 134 total cpu time spent up to now is 50.3 secs Computing kpt #: 135 total cpu time spent up to now is 50.7 secs Computing kpt #: 136 total cpu time spent up to now is 51.0 secs Computing kpt #: 137 total cpu time spent up to now is 51.3 secs Computing kpt #: 138 total cpu time spent up to now is 51.7 secs Computing kpt #: 139 total cpu time spent up to now is 52.1 secs Computing kpt #: 140 total cpu time spent up to now is 52.5 secs Computing kpt #: 141 total cpu time spent up to now is 52.9 secs Computing kpt #: 142 total cpu time spent up to now is 53.2 secs Computing kpt #: 143 total cpu time spent up to now is 53.5 secs Computing kpt #: 144 total cpu time spent up to now is 53.9 secs Computing kpt #: 145 total cpu time spent up to now is 54.2 secs Computing kpt #: 146 total cpu time spent up to now is 54.6 secs Computing kpt #: 147 total cpu time spent up to now is 54.9 secs Computing kpt #: 148 total cpu time spent up to now is 55.2 secs Computing kpt #: 149 total cpu time spent up to now is 55.6 secs Computing kpt #: 150 total cpu time spent up to now is 55.9 secs Computing kpt #: 151 total cpu time spent up to now is 56.2 secs Computing kpt #: 152 total cpu time spent up to now is 56.5 secs Computing kpt #: 153 total cpu time spent up to now is 56.8 secs Computing kpt #: 154 total cpu time spent up to now is 57.1 secs Computing kpt #: 155 total cpu time spent up to now is 57.4 secs Computing kpt #: 156 total cpu time spent up to now is 57.8 secs Computing kpt #: 157 total cpu time spent up to now is 58.1 secs Computing kpt #: 158 total cpu time spent up to now is 58.5 secs Computing kpt #: 159 total cpu time spent up to now is 58.8 secs Computing kpt #: 160 total cpu time spent up to now is 59.2 secs Computing kpt #: 161 total cpu time spent up to now is 59.5 secs Computing kpt #: 162 total cpu time spent up to now is 59.8 secs Computing kpt #: 163 total cpu time spent up to now is 60.2 secs Computing kpt #: 164 total cpu time spent up to now is 60.5 secs Computing kpt #: 165 total cpu time spent up to now is 60.9 secs Computing kpt #: 166 total cpu time spent up to now is 61.2 secs Computing kpt #: 167 total cpu time spent up to now is 61.5 secs Computing kpt #: 168 total cpu time spent up to now is 61.8 secs Computing kpt #: 169 total cpu time spent up to now is 62.1 secs Computing kpt #: 170 total cpu time spent up to now is 62.4 secs Computing kpt #: 171 total cpu time spent up to now is 62.8 secs Computing kpt #: 172 total cpu time spent up to now is 63.1 secs Computing kpt #: 173 total cpu time spent up to now is 63.4 secs Computing kpt #: 174 total cpu time spent up to now is 63.7 secs Computing kpt #: 175 total cpu time spent up to now is 64.0 secs Computing kpt #: 176 total cpu time spent up to now is 64.4 secs Computing kpt #: 177 total cpu time spent up to now is 64.7 secs Computing kpt #: 178 total cpu time spent up to now is 65.1 secs Computing kpt #: 179 total cpu time spent up to now is 65.4 secs Computing kpt #: 180 total cpu time spent up to now is 65.7 secs Computing kpt #: 181 total cpu time spent up to now is 66.1 secs Computing kpt #: 182 total cpu time spent up to now is 66.4 secs Computing kpt #: 183 total cpu time spent up to now is 66.8 secs Computing kpt #: 184 total cpu time spent up to now is 67.1 secs Computing kpt #: 185 total cpu time spent up to now is 67.4 secs Computing kpt #: 186 total cpu time spent up to now is 67.7 secs Computing kpt #: 187 total cpu time spent up to now is 68.1 secs Computing kpt #: 188 total cpu time spent up to now is 68.5 secs Computing kpt #: 189 total cpu time spent up to now is 68.8 secs Computing kpt #: 190 total cpu time spent up to now is 69.1 secs Computing kpt #: 191 total cpu time spent up to now is 69.5 secs Computing kpt #: 192 total cpu time spent up to now is 69.8 secs Computing kpt #: 193 total cpu time spent up to now is 70.1 secs Computing kpt #: 194 total cpu time spent up to now is 70.5 secs Computing kpt #: 195 total cpu time spent up to now is 70.9 secs Computing kpt #: 196 total cpu time spent up to now is 71.2 secs Computing kpt #: 197 total cpu time spent up to now is 71.6 secs Computing kpt #: 198 total cpu time spent up to now is 71.9 secs Computing kpt #: 199 total cpu time spent up to now is 72.3 secs Computing kpt #: 200 total cpu time spent up to now is 72.6 secs Computing kpt #: 201 total cpu time spent up to now is 72.9 secs Computing kpt #: 202 total cpu time spent up to now is 73.3 secs Computing kpt #: 203 total cpu time spent up to now is 73.7 secs Computing kpt #: 204 total cpu time spent up to now is 74.0 secs Computing kpt #: 205 total cpu time spent up to now is 74.4 secs Computing kpt #: 206 total cpu time spent up to now is 74.8 secs Computing kpt #: 207 total cpu time spent up to now is 75.1 secs Computing kpt #: 208 total cpu time spent up to now is 75.4 secs Computing kpt #: 209 total cpu time spent up to now is 75.8 secs Computing kpt #: 210 total cpu time spent up to now is 76.1 secs Computing kpt #: 211 total cpu time spent up to now is 76.4 secs Computing kpt #: 212 total cpu time spent up to now is 76.8 secs Computing kpt #: 213 total cpu time spent up to now is 77.1 secs Computing kpt #: 214 total cpu time spent up to now is 77.4 secs Computing kpt #: 215 total cpu time spent up to now is 77.8 secs Computing kpt #: 216 total cpu time spent up to now is 78.2 secs Computing kpt #: 217 total cpu time spent up to now is 78.5 secs Computing kpt #: 218 total cpu time spent up to now is 78.8 secs Computing kpt #: 219 total cpu time spent up to now is 79.2 secs Computing kpt #: 220 total cpu time spent up to now is 79.6 secs Computing kpt #: 221 total cpu time spent up to now is 79.9 secs Computing kpt #: 222 total cpu time spent up to now is 80.2 secs Computing kpt #: 223 total cpu time spent up to now is 80.6 secs Computing kpt #: 224 total cpu time spent up to now is 81.0 secs Computing kpt #: 225 total cpu time spent up to now is 81.3 secs Computing kpt #: 226 total cpu time spent up to now is 81.7 secs Computing kpt #: 227 total cpu time spent up to now is 82.0 secs Computing kpt #: 228 total cpu time spent up to now is 82.4 secs Computing kpt #: 229 total cpu time spent up to now is 82.7 secs Computing kpt #: 230 total cpu time spent up to now is 83.1 secs Computing kpt #: 231 total cpu time spent up to now is 83.5 secs Computing kpt #: 232 total cpu time spent up to now is 83.9 secs Computing kpt #: 233 total cpu time spent up to now is 84.3 secs Computing kpt #: 234 total cpu time spent up to now is 84.7 secs Computing kpt #: 235 total cpu time spent up to now is 85.1 secs Computing kpt #: 236 total cpu time spent up to now is 85.5 secs Computing kpt #: 237 total cpu time spent up to now is 85.9 secs Computing kpt #: 238 total cpu time spent up to now is 86.3 secs Computing kpt #: 239 total cpu time spent up to now is 86.7 secs Computing kpt #: 240 total cpu time spent up to now is 87.1 secs Computing kpt #: 241 total cpu time spent up to now is 87.5 secs Computing kpt #: 242 total cpu time spent up to now is 87.9 secs Computing kpt #: 243 total cpu time spent up to now is 88.2 secs Computing kpt #: 244 total cpu time spent up to now is 88.5 secs Computing kpt #: 245 total cpu time spent up to now is 88.8 secs Computing kpt #: 246 total cpu time spent up to now is 89.2 secs Computing kpt #: 247 total cpu time spent up to now is 89.5 secs Computing kpt #: 248 total cpu time spent up to now is 89.8 secs Computing kpt #: 249 total cpu time spent up to now is 90.1 secs Computing kpt #: 250 total cpu time spent up to now is 90.5 secs Computing kpt #: 251 total cpu time spent up to now is 90.8 secs Computing kpt #: 252 total cpu time spent up to now is 91.1 secs Computing kpt #: 253 total cpu time spent up to now is 91.4 secs Computing kpt #: 254 total cpu time spent up to now is 91.8 secs Computing kpt #: 255 total cpu time spent up to now is 92.1 secs Computing kpt #: 256 total cpu time spent up to now is 92.5 secs Computing kpt #: 257 total cpu time spent up to now is 92.8 secs Computing kpt #: 258 total cpu time spent up to now is 93.1 secs Computing kpt #: 259 total cpu time spent up to now is 93.5 secs Computing kpt #: 260 total cpu time spent up to now is 93.8 secs Computing kpt #: 261 total cpu time spent up to now is 94.1 secs Computing kpt #: 262 total cpu time spent up to now is 94.4 secs Computing kpt #: 263 total cpu time spent up to now is 94.7 secs Computing kpt #: 264 total cpu time spent up to now is 95.1 secs Computing kpt #: 265 total cpu time spent up to now is 95.4 secs Computing kpt #: 266 total cpu time spent up to now is 95.8 secs Computing kpt #: 267 total cpu time spent up to now is 96.1 secs Computing kpt #: 268 total cpu time spent up to now is 96.5 secs Computing kpt #: 269 total cpu time spent up to now is 96.8 secs Computing kpt #: 270 total cpu time spent up to now is 97.1 secs Computing kpt #: 271 total cpu time spent up to now is 97.5 secs Computing kpt #: 272 total cpu time spent up to now is 97.8 secs Computing kpt #: 273 total cpu time spent up to now is 98.1 secs Computing kpt #: 274 total cpu time spent up to now is 98.4 secs Computing kpt #: 275 total cpu time spent up to now is 98.7 secs Computing kpt #: 276 total cpu time spent up to now is 99.1 secs Computing kpt #: 277 total cpu time spent up to now is 99.4 secs Computing kpt #: 278 total cpu time spent up to now is 99.7 secs Computing kpt #: 279 total cpu time spent up to now is 100.0 secs Computing kpt #: 280 total cpu time spent up to now is 100.4 secs Computing kpt #: 281 total cpu time spent up to now is 100.7 secs Computing kpt #: 282 total cpu time spent up to now is 101.0 secs Computing kpt #: 283 total cpu time spent up to now is 101.4 secs Computing kpt #: 284 total cpu time spent up to now is 101.7 secs Computing kpt #: 285 total cpu time spent up to now is 102.0 secs Computing kpt #: 286 total cpu time spent up to now is 102.4 secs Computing kpt #: 287 total cpu time spent up to now is 102.8 secs Computing kpt #: 288 total cpu time spent up to now is 103.2 secs Computing kpt #: 289 total cpu time spent up to now is 103.5 secs Computing kpt #: 290 total cpu time spent up to now is 103.9 secs Computing kpt #: 291 total cpu time spent up to now is 104.2 secs Computing kpt #: 292 total cpu time spent up to now is 104.6 secs Computing kpt #: 293 total cpu time spent up to now is 105.0 secs Computing kpt #: 294 total cpu time spent up to now is 105.3 secs Computing kpt #: 295 total cpu time spent up to now is 105.7 secs Computing kpt #: 296 total cpu time spent up to now is 106.1 secs Computing kpt #: 297 total cpu time spent up to now is 106.4 secs Computing kpt #: 298 total cpu time spent up to now is 106.8 secs Computing kpt #: 299 total cpu time spent up to now is 107.2 secs Computing kpt #: 300 total cpu time spent up to now is 107.6 secs Computing kpt #: 301 total cpu time spent up to now is 107.9 secs Computing kpt #: 302 total cpu time spent up to now is 108.2 secs Computing kpt #: 303 total cpu time spent up to now is 109.1 secs Computing kpt #: 304 total cpu time spent up to now is 109.4 secs Computing kpt #: 305 total cpu time spent up to now is 109.7 secs Computing kpt #: 306 total cpu time spent up to now is 110.1 secs Computing kpt #: 307 total cpu time spent up to now is 110.4 secs Computing kpt #: 308 total cpu time spent up to now is 110.7 secs Computing kpt #: 309 total cpu time spent up to now is 111.0 secs Computing kpt #: 310 total cpu time spent up to now is 111.3 secs Computing kpt #: 311 total cpu time spent up to now is 111.6 secs Computing kpt #: 312 total cpu time spent up to now is 111.9 secs Computing kpt #: 313 total cpu time spent up to now is 112.2 secs Computing kpt #: 314 total cpu time spent up to now is 112.6 secs Computing kpt #: 315 total cpu time spent up to now is 112.9 secs Computing kpt #: 316 total cpu time spent up to now is 113.2 secs Computing kpt #: 317 total cpu time spent up to now is 113.6 secs Computing kpt #: 318 total cpu time spent up to now is 113.9 secs Computing kpt #: 319 total cpu time spent up to now is 114.2 secs Computing kpt #: 320 total cpu time spent up to now is 114.6 secs Computing kpt #: 321 total cpu time spent up to now is 114.9 secs Computing kpt #: 322 total cpu time spent up to now is 115.2 secs Computing kpt #: 323 total cpu time spent up to now is 115.6 secs Computing kpt #: 324 total cpu time spent up to now is 115.9 secs Computing kpt #: 325 total cpu time spent up to now is 116.3 secs ethr = 3.85E-08, avg # of iterations = 14.4 total cpu time spent up to now is 116.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2507 PWs) bands (ev): -14.9440 -14.9440 -11.2498 -11.2498 -5.0447 -5.0447 -2.3767 -2.3767 -1.1229 -1.1229 -1.1075 -1.1075 0.5445 0.5445 0.5870 0.5870 2.2817 2.2817 2.3850 2.3850 3.1486 3.1486 3.6993 3.6993 3.7908 3.7908 6.4972 6.4972 7.2262 7.2262 8.8324 8.8324 8.8408 8.8408 k = 0.0104-0.0133-0.0083 ( 2507 PWs) bands (ev): -14.9439 -14.9439 -11.2496 -11.2495 -5.0443 -5.0440 -2.3769 -2.3767 -1.1237 -1.1236 -1.1083 -1.1081 0.5437 0.5446 0.5865 0.5867 2.2805 2.2825 2.3838 2.3858 3.1472 3.1495 3.6969 3.6984 3.7888 3.7897 6.5005 6.5012 7.2282 7.2282 8.8297 8.8308 8.8390 8.8391 k = 0.0208-0.0266-0.0166 ( 2507 PWs) bands (ev): -14.9436 -14.9436 -11.2489 -11.2487 -5.0428 -5.0421 -2.3773 -2.3769 -1.1262 -1.1260 -1.1102 -1.1099 0.5420 0.5439 0.5852 0.5856 2.2785 2.2827 2.3824 2.3862 3.1452 3.1499 3.6910 3.6943 3.7841 3.7856 6.5109 6.5124 7.2341 7.2342 8.8204 8.8227 8.8362 8.8364 k = 0.0312-0.0400-0.0249 ( 2509 PWs) bands (ev): -14.9431 -14.9431 -11.2476 -11.2473 -5.0401 -5.0392 -2.3779 -2.3772 -1.1309 -1.1306 -1.1128 -1.1123 0.5392 0.5422 0.5833 0.5841 2.2759 2.2824 2.3809 2.3862 3.1427 3.1498 3.6816 3.6870 3.7769 3.7786 6.5283 6.5304 7.2441 7.2442 8.8036 8.8068 8.8334 8.8339 k = 0.0417-0.0533-0.0332 ( 2508 PWs) bands (ev): -14.9424 -14.9424 -11.2458 -11.2454 -5.0364 -5.0351 -2.3786 -2.3778 -1.1384 -1.1380 -1.1153 -1.1147 0.5349 0.5393 0.5811 0.5826 2.2726 2.2817 2.3792 2.3857 3.1398 3.1492 3.6686 3.6767 3.7675 3.7689 6.5520 6.5549 7.2582 7.2583 8.7802 8.7842 8.8303 8.8311 k = 0.0521-0.0666-0.0415 ( 2508 PWs) bands (ev): -14.9416 -14.9415 -11.2435 -11.2430 -5.0316 -5.0300 -2.3796 -2.3785 -1.1488 -1.1483 -1.1178 -1.1171 0.5288 0.5348 0.5791 0.5813 2.2683 2.2807 2.3775 2.3848 3.1364 3.1480 3.6520 3.6635 3.7563 3.7567 6.5816 6.5852 7.2765 7.2766 8.7508 8.7556 8.8266 8.8277 k = 0.0625-0.0799-0.0498 ( 2506 PWs) bands (ev): -14.9405 -14.9404 -11.2407 -11.2401 -5.0256 -5.0237 -2.3808 -2.3794 -1.1618 -1.1612 -1.1204 -1.1194 0.5207 0.5281 0.5776 0.5807 2.2632 2.2792 2.3760 2.3834 3.1326 3.1464 3.6319 3.6473 3.7425 3.7436 6.6162 6.6205 7.2990 7.2993 8.7161 8.7216 8.8223 8.8237 k = 0.0729-0.0933-0.0581 ( 2506 PWs) bands (ev): -14.9392 -14.9392 -11.2373 -11.2366 -5.0186 -5.0164 -2.3821 -2.3806 -1.1773 -1.1766 -1.1230 -1.1219 0.5105 0.5193 0.5768 0.5807 2.2572 2.2773 2.3745 2.3815 3.1283 3.1442 3.6087 3.6285 3.7264 3.7295 6.6549 6.6599 7.3260 7.3265 8.6767 8.6828 8.8175 8.8190 k = 0.0833-0.1066-0.0664 ( 2510 PWs) bands (ev): -14.9378 -14.9377 -11.2335 -11.2327 -5.0106 -5.0081 -2.3837 -2.3820 -1.1952 -1.1944 -1.1258 -1.1246 0.4984 0.5083 0.5769 0.5813 2.2502 2.2751 2.3733 2.3793 3.1235 3.1415 3.5828 3.6072 3.7088 3.7141 6.6969 6.7026 7.3575 7.3583 8.6332 8.6399 8.8120 8.8138 k = 0.0938-0.1199-0.0747 ( 2510 PWs) bands (ev): -14.9361 -14.9361 -11.2292 -11.2284 -5.0015 -4.9986 -2.3856 -2.3836 -1.2152 -1.2143 -1.1288 -1.1276 0.4844 0.4954 0.5776 0.5825 2.2423 2.2724 2.3723 2.3766 3.1185 3.1383 3.5546 3.5838 3.6898 3.6975 6.7411 6.7475 7.3937 7.3949 8.5862 8.5935 8.8060 8.8079 k = 0.1042-0.1332-0.0830 ( 2505 PWs) bands (ev): -14.9343 -14.9343 -11.2245 -11.2235 -4.9913 -4.9882 -2.3877 -2.3854 -1.2373 -1.2364 -1.1321 -1.1307 0.4687 0.4806 0.5789 0.5843 2.2335 2.2694 2.3716 2.3737 3.1131 3.1346 3.5246 3.5585 3.6696 3.6798 6.7866 6.7937 7.4346 7.4362 8.5366 8.5444 8.7996 8.8017 k = 0.1146-0.1465-0.0913 ( 2499 PWs) bands (ev): -14.9324 -14.9323 -11.2193 -11.2182 -4.9802 -4.9768 -2.3900 -2.3876 -1.2614 -1.2603 -1.1356 -1.1341 0.4515 0.4642 0.5807 0.5864 2.2240 2.2659 2.3706 2.3712 3.1074 3.1305 3.4931 3.5317 3.6483 3.6609 6.8323 6.8401 7.4802 7.4823 8.4849 8.4931 8.7927 8.7949 k = 0.1250-0.1599-0.0996 ( 2501 PWs) bands (ev): -14.9303 -14.9302 -11.2137 -11.2125 -4.9681 -4.9644 -2.3927 -2.3900 -1.2872 -1.2861 -1.1394 -1.1378 0.4329 0.4463 0.5829 0.5890 2.2136 2.2619 2.3672 2.3710 3.1014 3.1259 3.4605 3.5038 3.6260 3.6409 6.8775 6.8859 7.5303 7.5330 8.4319 8.4405 8.7854 8.7878 k = 0.1354-0.1732-0.1079 ( 2511 PWs) bands (ev): -14.9281 -14.9280 -11.2076 -11.2064 -4.9551 -4.9511 -2.3956 -2.3927 -1.3147 -1.3136 -1.1434 -1.1417 0.4130 0.4271 0.5854 0.5918 2.2026 2.2574 2.3637 2.3710 3.0951 3.1208 3.4271 3.4751 3.6027 3.6197 6.9213 6.9303 7.5844 7.5877 8.3782 8.3873 8.7778 8.7802 k = 0.1458-0.1865-0.1162 ( 2511 PWs) bands (ev): -14.9257 -14.9256 -11.2012 -11.1999 -4.9412 -4.9369 -2.3989 -2.3958 -1.3437 -1.3426 -1.1476 -1.1458 0.3920 0.4067 0.5883 0.5949 2.1911 2.2524 2.3603 2.3713 3.0887 3.1154 3.3932 3.4457 3.5785 3.5977 6.9631 6.9727 7.6420 7.6459 8.3249 8.3343 8.7699 8.7724 k = 0.1562-0.1998-0.1245 ( 2509 PWs) bands (ev): -14.9232 -14.9231 -11.1944 -11.1931 -4.9263 -4.9219 -2.4026 -2.3992 -1.3740 -1.3729 -1.1520 -1.1502 0.3700 0.3852 0.5914 0.5984 2.1792 2.2469 2.3569 2.3718 3.0821 3.1094 3.3591 3.4162 3.5535 3.5747 7.0024 7.0125 7.7019 7.7065 8.2728 8.2826 8.7618 8.7644 k = 0.1667-0.2132-0.1328 ( 2505 PWs) bands (ev): -14.9206 -14.9205 -11.1873 -11.1859 -4.9107 -4.9060 -2.4066 -2.4030 -1.4055 -1.4044 -1.1566 -1.1547 0.3472 0.3628 0.5949 0.6021 2.1671 2.2410 2.3537 2.3726 3.0754 3.1030 3.3249 3.3865 3.5278 3.5509 7.0386 7.0492 7.7628 7.7681 8.2234 8.2336 8.7535 8.7561 k = 0.1771-0.2265-0.1411 ( 2504 PWs) bands (ev): -14.9179 -14.9178 -11.1799 -11.1784 -4.8942 -4.8893 -2.4111 -2.4072 -1.4380 -1.4370 -1.1614 -1.1594 0.3237 0.3396 0.5985 0.6060 2.1547 2.2346 2.3507 2.3735 3.0685 3.0960 3.2909 3.3569 3.5014 3.5264 7.0713 7.0824 7.8223 7.8284 8.1787 8.1893 8.7451 8.7477 k = 0.1875-0.2398-0.1494 ( 2504 PWs) bands (ev): -14.9151 -14.9150 -11.1722 -11.1707 -4.8770 -4.8718 -2.4160 -2.4119 -1.4714 -1.4704 -1.1663 -1.1643 0.2995 0.3158 0.6024 0.6101 2.1423 2.2279 2.3479 2.3747 3.0614 3.0884 3.2571 3.3277 3.4744 3.5012 7.1000 7.1115 7.8764 7.8831 8.1429 8.1537 8.7365 8.7391 k = 0.1979-0.2531-0.1577 ( 2508 PWs) bands (ev): -14.9122 -14.9121 -11.1643 -11.1627 -4.8591 -4.8537 -2.4215 -2.4171 -1.5055 -1.5045 -1.1713 -1.1693 0.2749 0.2913 0.6065 0.6144 2.1299 2.2207 2.3454 2.3760 3.0540 3.0801 3.2238 3.2991 3.4470 3.4755 7.1241 7.1360 7.9175 7.9239 8.1241 8.1341 8.7279 8.7305 k = 0.2083-0.2665-0.1660 ( 2505 PWs) bands (ev): -14.9093 -14.9092 -11.1561 -11.1545 -4.8405 -4.8349 -2.4274 -2.4229 -1.5400 -1.5391 -1.1765 -1.1744 0.2500 0.2665 0.6108 0.6189 2.1178 2.2135 2.3433 2.3775 3.0460 3.0708 3.1913 3.2712 3.4191 3.4493 7.1430 7.1552 7.9356 7.9396 8.1334 8.1405 8.7192 8.7218 k = 0.2188-0.2798-0.1743 ( 2505 PWs) bands (ev): -14.9063 -14.9062 -11.1477 -11.1461 -4.8213 -4.8155 -2.4340 -2.4292 -1.5748 -1.5740 -1.1817 -1.1796 0.2248 0.2414 0.6152 0.6236 2.1061 2.2061 2.3415 2.3791 3.0371 3.0603 3.1601 3.2445 3.3910 3.4228 7.1559 7.1686 7.9319 7.9329 8.1681 8.1718 8.7106 8.7131 k = 0.2292-0.2931-0.1826 ( 2504 PWs) bands (ev): -14.9032 -14.9031 -11.1392 -11.1376 -4.8016 -4.7956 -2.4412 -2.4361 -1.6097 -1.6089 -1.1870 -1.1849 0.1995 0.2161 0.6198 0.6284 2.0948 2.1987 2.3399 2.3809 3.0264 3.0483 3.1309 3.2193 3.3627 3.3960 7.1624 7.1754 7.9178 7.9186 8.2140 8.2154 8.7019 8.7045 k = 0.2396-0.3064-0.1909 ( 2503 PWs) bands (ev): -14.9002 -14.9001 -11.1306 -11.1289 -4.7814 -4.7752 -2.4491 -2.4438 -1.6444 -1.6438 -1.1923 -1.1902 0.1744 0.1908 0.6246 0.6333 2.0841 2.1915 2.3387 2.3829 3.0128 3.0343 3.1051 3.1960 3.3344 3.3691 7.1620 7.1753 7.9032 7.9049 8.2620 8.2621 8.6934 8.6959 k = 0.2500-0.3197-0.1992 ( 2501 PWs) bands (ev): -14.8971 -14.8970 -11.1219 -11.1202 -4.7607 -4.7544 -2.4577 -2.4522 -1.6789 -1.6783 -1.1977 -1.1956 0.1493 0.1656 0.6294 0.6382 2.0741 2.1845 2.3378 2.3850 2.9949 3.0180 3.0840 3.1751 3.3060 3.3421 7.1548 7.1683 7.8928 7.8949 8.3074 8.3080 8.6850 8.6873 k = 0.2604-0.3331-0.2075 ( 2501 PWs) bands (ev): -14.8940 -14.8939 -11.1131 -11.1114 -4.7396 -4.7332 -2.4671 -2.4613 -1.7127 -1.7123 -1.2031 -1.2010 0.1245 0.1406 0.6344 0.6433 2.0648 2.1779 2.3371 2.3872 2.9720 2.9991 3.0681 3.1566 3.2779 3.3153 7.1410 7.1547 7.8877 7.8898 8.3492 8.3502 8.6766 8.6789 k = 0.2708-0.3464-0.2158 ( 2507 PWs) bands (ev): -14.8909 -14.8909 -11.1043 -11.1027 -4.7183 -4.7118 -2.4773 -2.4713 -1.7459 -1.7456 -1.2084 -1.2063 0.1001 0.1159 0.6394 0.6484 2.0564 2.1718 2.3367 2.3895 2.9452 2.9777 3.0564 3.1404 3.2502 3.2886 7.1216 7.1354 7.8878 7.8899 8.3866 8.3877 8.6685 8.6707 k = 0.2812-0.3597-0.2241 ( 2512 PWs) bands (ev): -14.8879 -14.8878 -11.0956 -11.0940 -4.6967 -4.6902 -2.4884 -2.4822 -1.7781 -1.7780 -1.2137 -1.2117 0.0761 0.0916 0.6445 0.6535 2.0489 2.1663 2.3365 2.3919 2.9157 2.9541 3.0478 3.1263 3.2231 3.2622 7.0975 7.1113 7.8926 7.8945 8.4192 8.4202 8.6605 8.6626 k = 0.2917-0.3730-0.2324 ( 2511 PWs) bands (ev): -14.8849 -14.8848 -11.0869 -11.0853 -4.6750 -4.6684 -2.5003 -2.4940 -1.8092 -1.8092 -1.2189 -1.2169 0.0528 0.0678 0.6497 0.6587 2.0426 2.1616 2.3366 2.3944 2.8848 2.9285 3.0409 3.1137 3.1969 3.2363 7.0698 7.0835 7.9012 7.9029 8.4470 8.4478 8.6528 8.6547 k = 0.3021-0.3864-0.2407 ( 2513 PWs) bands (ev): -14.8819 -14.8819 -11.0784 -11.0768 -4.6533 -4.6466 -2.5131 -2.5067 -1.8391 -1.8390 -1.2240 -1.2221 0.0301 0.0447 0.6548 0.6638 2.0373 2.1576 2.3369 2.3970 2.8531 2.9014 3.0351 3.1018 3.1723 3.2111 7.0397 7.0532 7.9126 7.9140 8.4702 8.4708 8.6452 8.6471 k = 0.3125-0.3997-0.2490 ( 2513 PWs) bands (ev): -14.8791 -14.8790 -11.0699 -11.0684 -4.6316 -4.6249 -2.5268 -2.5203 -1.8675 -1.8673 -1.2290 -1.2271 0.0081 0.0222 0.6600 0.6688 2.0332 2.1546 2.3373 2.3997 2.8210 2.8733 3.0298 3.0894 3.1499 3.1867 7.0080 7.0212 7.9259 7.9271 8.4892 8.4895 8.6380 8.6397 k = 0.3229-0.4130-0.2573 ( 2507 PWs) bands (ev): -14.8762 -14.8762 -11.0617 -11.0602 -4.6099 -4.6033 -2.5413 -2.5347 -1.8944 -1.8940 -1.2338 -1.2320 -0.0130 0.0006 0.6651 0.6738 2.0304 2.1526 2.3379 2.4024 2.7890 2.8444 3.0247 3.0753 3.1311 3.1635 6.9755 6.9885 7.9404 7.9413 8.5044 8.5046 8.6310 8.6326 k = 0.3333-0.4263-0.2656 ( 2510 PWs) bands (ev): -14.8735 -14.8735 -11.0537 -11.0522 -4.5886 -4.5820 -2.5565 -2.5499 -1.9195 -1.9191 -1.2385 -1.2368 -0.0332 -0.0202 0.6702 0.6787 2.0288 2.1517 2.3385 2.4050 2.7570 2.8149 3.0193 3.0584 3.1166 3.1416 6.9430 6.9556 7.9554 7.9560 8.5163 8.5168 8.6243 8.6258 k = 0.3438-0.4396-0.2739 ( 2509 PWs) bands (ev): -14.8709 -14.8708 -11.0459 -11.0445 -4.5675 -4.5611 -2.5724 -2.5658 -1.9429 -1.9424 -1.2430 -1.2414 -0.0525 -0.0401 0.6751 0.6835 2.0286 2.1518 2.3392 2.4076 2.7255 2.7853 3.0132 3.0392 3.1059 3.1216 6.9110 6.9232 7.9704 7.9707 8.5255 8.5264 8.6180 8.6193 k = 0.3542-0.4530-0.2822 ( 2505 PWs) bands (ev): -14.8684 -14.8683 -11.0384 -11.0371 -4.5469 -4.5406 -2.5887 -2.5822 -1.9644 -1.9638 -1.2474 -1.2458 -0.0707 -0.0589 0.6800 0.6880 2.0298 2.1532 2.3396 2.4101 2.6947 2.7557 3.0059 3.0188 3.0980 3.1040 6.8799 6.8916 7.9849 7.9850 8.5327 8.5340 8.6119 8.6132 k = 0.3646-0.4663-0.2906 ( 2503 PWs) bands (ev): -14.8660 -14.8659 -11.0313 -11.0300 -4.5269 -4.5208 -2.6054 -2.5990 -1.9841 -1.9835 -1.2515 -1.2500 -0.0878 -0.0768 0.6847 0.6924 2.0324 2.1557 2.3399 2.4123 2.6647 2.7262 2.9968 2.9981 3.0894 3.0919 6.8501 6.8612 7.9985 7.9988 8.5383 8.5400 8.6063 8.6074 k = 0.3750-0.4796-0.2989 ( 2505 PWs) bands (ev): -14.8637 -14.8637 -11.0245 -11.0233 -4.5075 -4.5017 -2.6222 -2.6160 -2.0020 -2.0013 -1.2553 -1.2540 -0.1038 -0.0935 0.6892 0.6966 2.0363 2.1593 2.3397 2.4142 2.6358 2.6971 2.9778 2.9858 3.0779 3.0868 6.8218 6.8323 8.0110 8.0115 8.5428 8.5447 8.6010 8.6020 k = 0.3854-0.4929-0.3072 ( 2503 PWs) bands (ev): -14.8616 -14.8616 -11.0181 -11.0170 -4.4890 -4.4834 -2.6389 -2.6330 -2.0181 -2.0174 -1.2589 -1.2577 -0.1186 -0.1091 0.6935 0.7005 2.0417 2.1641 2.3389 2.4156 2.6084 2.6686 2.9584 2.9730 3.0695 3.0826 6.7952 6.8052 8.0224 8.0232 8.5464 8.5485 8.5962 8.5970 k = 0.3958-0.5063-0.3155 ( 2496 PWs) bands (ev): -14.8597 -14.8596 -11.0122 -11.0112 -4.4714 -4.4661 -2.6552 -2.6496 -2.0324 -2.0318 -1.2623 -1.2611 -0.1322 -0.1234 0.6976 0.7041 2.0485 2.1701 2.3372 2.4164 2.5830 2.6411 2.9402 2.9590 3.0636 3.0790 6.7707 6.7799 8.0326 8.0335 8.5494 8.5517 8.5917 8.5925 k = 0.4062-0.5196-0.3238 ( 2493 PWs) bands (ev): -14.8579 -14.8578 -11.0067 -11.0058 -4.4549 -4.4500 -2.6710 -2.6657 -2.0451 -2.0445 -1.2654 -1.2643 -0.1446 -0.1366 0.7015 0.7075 2.0567 2.1772 2.3342 2.4163 2.5599 2.6147 2.9233 2.9445 3.0596 3.0758 6.7482 6.7566 8.0415 8.0425 8.5520 8.5544 8.5877 8.5883 k = 0.4167-0.5329-0.3321 ( 2503 PWs) bands (ev): -14.8562 -14.8562 -11.0018 -11.0009 -4.4396 -4.4351 -2.6859 -2.6811 -2.0562 -2.0556 -1.2682 -1.2672 -0.1557 -0.1485 0.7050 0.7104 2.0662 2.1850 2.3297 2.4148 2.5396 2.5898 2.9079 2.9301 3.0570 3.0729 6.7279 6.7355 8.0492 8.0503 8.5543 8.5567 8.5842 8.5847 k = 0.4271-0.5462-0.3404 ( 2503 PWs) bands (ev): -14.8548 -14.8548 -10.9973 -10.9965 -4.4257 -4.4216 -2.6997 -2.6953 -2.0657 -2.0652 -1.2706 -1.2698 -0.1654 -0.1591 0.7082 0.7131 2.0770 2.1934 2.3236 2.4116 2.5226 2.5671 2.8944 2.9162 3.0554 3.0703 6.7099 6.7167 8.0557 8.0567 8.5563 8.5586 8.5812 8.5816 k = 0.4375-0.5596-0.3487 ( 2507 PWs) bands (ev): -14.8535 -14.8535 -10.9934 -10.9927 -4.4133 -4.4097 -2.7121 -2.7083 -2.0739 -2.0734 -1.2728 -1.2720 -0.1739 -0.1685 0.7111 0.7153 2.0891 2.2017 2.3163 2.4064 2.5092 2.5469 2.8826 2.9032 3.0545 3.0679 6.6942 6.7001 8.0611 8.0621 8.5580 8.5601 8.5787 8.5791 k = 0.4479-0.5729-0.3570 ( 2506 PWs) bands (ev): -14.8524 -14.8524 -10.9900 -10.9894 -4.4024 -4.3994 -2.7230 -2.7198 -2.0806 -2.0803 -1.2746 -1.2740 -0.1810 -0.1764 0.7137 0.7172 2.1023 2.2089 2.3089 2.3986 2.4993 2.5299 2.8729 2.8913 3.0542 3.0658 6.6810 6.6859 8.0654 8.0663 8.5594 8.5612 8.5769 8.5771 k = 0.4583-0.5862-0.3653 ( 2514 PWs) bands (ev): -14.8515 -14.8515 -10.9872 -10.9867 -4.3933 -4.3909 -2.7322 -2.7295 -2.0861 -2.0858 -1.2761 -1.2756 -0.1867 -0.1831 0.7159 0.7187 2.1166 2.2131 2.3035 2.3881 2.4926 2.5162 2.8652 2.8809 3.0542 3.0637 6.6702 6.6742 8.0688 8.0696 8.5604 8.5619 8.5756 8.5759 k = 0.4688-0.5995-0.3736 ( 2513 PWs) bands (ev): -14.8508 -14.8508 -10.9850 -10.9847 -4.3861 -4.3842 -2.7394 -2.7374 -2.0902 -2.0900 -1.2773 -1.2769 -0.1911 -0.1883 0.7177 0.7199 2.1317 2.2123 2.3026 2.3753 2.4886 2.5058 2.8598 2.8720 3.0547 3.0619 6.6618 6.6649 8.0714 8.0720 8.5610 8.5621 8.5749 8.5751 k = 0.4792-0.6128-0.3819 ( 2510 PWs) bands (ev): -14.8503 -14.8503 -10.9834 -10.9832 -4.3807 -4.3795 -2.7445 -2.7432 -2.0931 -2.0930 -1.2781 -1.2778 -0.1941 -0.1923 0.7191 0.7206 2.1475 2.2053 2.3078 2.3608 2.4870 2.4982 2.8565 2.8649 3.0554 3.0603 6.6561 6.6581 8.0732 8.0736 8.5613 8.5621 8.5746 8.5748 k = 0.4896-0.6262-0.3902 ( 2510 PWs) bands (ev): -14.8500 -14.8500 -10.9824 -10.9823 -4.3774 -4.3767 -2.7475 -2.7468 -2.0949 -2.0948 -1.2785 -1.2784 -0.1957 -0.1948 0.7201 0.7208 2.1635 2.1936 2.3179 2.3457 2.4873 2.4928 2.8554 2.8597 3.0564 3.0588 6.6528 6.6538 8.0743 8.0745 8.5615 8.5619 8.5746 8.5747 k = 0.5000-0.6395-0.3985 ( 2504 PWs) bands (ev): -14.8499 -14.8499 -10.9820 -10.9820 -4.3760 -4.3760 -2.7483 -2.7483 -2.0954 -2.0954 -1.2786 -1.2786 -0.1959 -0.1959 0.7207 0.7207 2.1792 2.1792 2.3311 2.3311 2.4893 2.4893 2.8565 2.8565 3.0575 3.0575 6.6520 6.6520 8.0748 8.0748 8.5617 8.5617 8.5746 8.5746 k = 0.5000-0.6395-0.3985 ( 2504 PWs) bands (ev): -14.8499 -14.8499 -10.9820 -10.9820 -4.3760 -4.3760 -2.7483 -2.7483 -2.0954 -2.0954 -1.2786 -1.2786 -0.1959 -0.1959 0.7207 0.7207 2.1792 2.1792 2.3311 2.3311 2.4893 2.4893 2.8565 2.8565 3.0575 3.0575 6.6520 6.6520 8.0748 8.0748 8.5617 8.5617 8.5746 8.5746 k = 0.5000-0.6296-0.4143 ( 2506 PWs) bands (ev): -14.8499 -14.8499 -10.9820 -10.9819 -4.3758 -4.3755 -2.7483 -2.7480 -2.0952 -2.0950 -1.2798 -1.2797 -0.1957 -0.1952 0.7189 0.7200 2.1781 2.1801 2.3264 2.3353 2.4835 2.4947 2.8469 2.8638 3.0505 3.0656 6.6522 6.6524 8.0755 8.0757 8.5533 8.5651 8.5741 8.5876 k = 0.5000-0.6198-0.4301 ( 2508 PWs) bands (ev): -14.8498 -14.8498 -10.9818 -10.9816 -4.3749 -4.3743 -2.7480 -2.7475 -2.0945 -2.0941 -1.2832 -1.2829 -0.1945 -0.1936 0.7145 0.7168 2.1766 2.1809 2.3215 2.3388 2.4772 2.4999 2.8351 2.8685 3.0448 3.0742 6.6530 6.6535 8.0776 8.0780 8.5475 8.5582 8.5914 8.6054 k = 0.5000-0.6099-0.4459 ( 2510 PWs) bands (ev): -14.8496 -14.8496 -10.9815 -10.9811 -4.3733 -4.3723 -2.7475 -2.7467 -2.0931 -2.0925 -1.2887 -1.2883 -0.1924 -0.1910 0.7077 0.7111 2.1744 2.1817 2.3168 2.3415 2.4705 2.5047 2.8217 2.8705 3.0408 3.0831 6.6544 6.6551 8.0806 8.0812 8.5437 8.5531 8.6151 8.6294 k = 0.5000-0.6001-0.4617 ( 2514 PWs) bands (ev): -14.8494 -14.8493 -10.9809 -10.9805 -4.3709 -4.3697 -2.7467 -2.7457 -2.0912 -2.0904 -1.2963 -1.2958 -0.1894 -0.1874 0.6985 0.7029 2.1712 2.1825 2.3127 2.3432 2.4633 2.5094 2.8071 2.8700 3.0384 3.0917 6.6564 6.6573 8.0837 8.0844 8.5412 8.5494 8.6463 8.6607 k = 0.5000-0.5902-0.4775 ( 2508 PWs) bands (ev): -14.8490 -14.8490 -10.9803 -10.9797 -4.3678 -4.3663 -2.7457 -2.7445 -2.0886 -2.0876 -1.3060 -1.3053 -0.1855 -0.1830 0.6869 0.6923 2.1665 2.1836 2.3097 2.3440 2.4556 2.5139 2.7917 2.8674 3.0374 3.1000 6.6590 6.6601 8.0858 8.0866 8.5399 8.5470 8.6858 8.7002 k = 0.5000-0.5804-0.4933 ( 2504 PWs) bands (ev): -14.8486 -14.8486 -10.9794 -10.9787 -4.3641 -4.3622 -2.7446 -2.7430 -2.0854 -2.0843 -1.3177 -1.3169 -0.1806 -0.1776 0.6729 0.6792 2.1601 2.1848 2.3081 2.3437 2.4475 2.5183 2.7760 2.8632 3.0376 3.1077 6.6621 6.6635 8.0860 8.0868 8.5398 8.5460 8.7343 8.7486 k = 0.5000-0.5705-0.5091 ( 2504 PWs) bands (ev): -14.8482 -14.8482 -10.9785 -10.9776 -4.3597 -4.3575 -2.7433 -2.7415 -2.0816 -2.0803 -1.3314 -1.3304 -0.1749 -0.1713 0.6567 0.6639 2.1518 2.1862 2.3082 2.3422 2.4390 2.5226 2.7602 2.8580 3.0385 3.1146 6.6659 6.6675 8.0835 8.0842 8.5411 8.5464 8.7922 8.8062 k = 0.5000-0.5607-0.5249 ( 2500 PWs) bands (ev): -14.8477 -14.8477 -10.9774 -10.9765 -4.3546 -4.3521 -2.7420 -2.7399 -2.0771 -2.0756 -1.3468 -1.3458 -0.1682 -0.1641 0.6384 0.6463 2.1416 2.1877 2.3098 2.3397 2.4303 2.5268 2.7449 2.8522 3.0398 3.1206 6.6702 6.6720 8.0777 8.0785 8.5438 8.5484 8.8594 8.8729 k = 0.5000-0.5508-0.5407 ( 2508 PWs) bands (ev): -14.8472 -14.8471 -10.9762 -10.9752 -4.3488 -4.3460 -2.7406 -2.7383 -2.0720 -2.0703 -1.3640 -1.3629 -0.1608 -0.1560 0.6179 0.6265 2.1298 2.1893 2.3124 2.3365 2.4216 2.5309 2.7303 2.8461 3.0411 3.1256 6.6750 6.6771 8.0683 8.0693 8.5481 8.5521 8.9356 8.9486 k = 0.5000-0.5410-0.5565 ( 2502 PWs) bands (ev): -14.8466 -14.8465 -10.9749 -10.9738 -4.3424 -4.3394 -2.7393 -2.7367 -2.0661 -2.0643 -1.3829 -1.3817 -0.1524 -0.1471 0.5956 0.6047 2.1167 2.1910 2.3144 2.3341 2.4132 2.5351 2.7168 2.8402 3.0423 3.1297 6.6805 6.6828 8.0552 8.0566 8.5541 8.5575 9.0204 9.0326 k = 0.5000-0.5311-0.5723 ( 2508 PWs) bands (ev): -14.8459 -14.8459 -10.9736 -10.9723 -4.3354 -4.3321 -2.7382 -2.7352 -2.0596 -2.0575 -1.4032 -1.4019 -0.1433 -0.1374 0.5715 0.5810 2.1027 2.1926 2.3122 2.3356 2.4052 2.5390 2.7045 2.8345 3.0432 3.1328 6.6865 6.6890 8.0386 8.0407 8.5618 8.5647 9.1128 9.1242 k = 0.5000-0.5213-0.5881 ( 2510 PWs) bands (ev): -14.8452 -14.8452 -10.9722 -10.9708 -4.3278 -4.3242 -2.7372 -2.7339 -2.0523 -2.0501 -1.4249 -1.4235 -0.1335 -0.1268 0.5458 0.5557 2.0882 2.1942 2.3054 2.3415 2.3979 2.5429 2.6936 2.8294 3.0437 3.1351 6.6931 6.6958 8.0189 8.0216 8.5711 8.5735 9.2121 9.2226 k = 0.5000-0.5114-0.6040 ( 2516 PWs) bands (ev): -14.8445 -14.8445 -10.9708 -10.9693 -4.3197 -4.3158 -2.7364 -2.7328 -2.0442 -2.0418 -1.4478 -1.4464 -0.1229 -0.1155 0.5187 0.5288 2.0734 2.1956 2.2960 2.3497 2.3915 2.5465 2.6842 2.8249 3.0438 3.1364 6.7003 6.7032 7.9964 7.9998 8.5818 8.5838 9.3172 9.3268 k = 0.5000-0.5016-0.6198 ( 2516 PWs) bands (ev): -14.8438 -14.8437 -10.9693 -10.9678 -4.3110 -4.3068 -2.7361 -2.7321 -2.0354 -2.0328 -1.4718 -1.4704 -0.1116 -0.1034 0.4904 0.5006 2.0589 2.1969 2.2854 2.3585 2.3863 2.5498 2.6765 2.8210 3.0435 3.1369 6.7081 6.7112 7.9716 7.9756 8.5939 8.5955 9.4270 9.4357 k = 0.5000-0.4918-0.6356 ( 2516 PWs) bands (ev): -14.8431 -14.8430 -10.9679 -10.9663 -4.3018 -4.2973 -2.7361 -2.7318 -2.0257 -2.0230 -1.4967 -1.4953 -0.0997 -0.0906 0.4611 0.4714 2.0448 2.1980 2.2742 2.3657 2.3843 2.5526 2.6704 2.8180 3.0427 3.1367 6.7165 6.7197 7.9446 7.9494 8.6072 8.6084 9.5402 9.5482 k = 0.5000-0.4819-0.6514 ( 2512 PWs) bands (ev): -14.8423 -14.8422 -10.9665 -10.9649 -4.2921 -4.2874 -2.7367 -2.7319 -2.0152 -2.0123 -1.5224 -1.5210 -0.0873 -0.0772 0.4312 0.4413 2.0314 2.1988 2.2630 2.3665 2.3897 2.5548 2.6662 2.8157 3.0415 3.1358 6.7255 6.7289 7.9161 7.9216 8.6215 8.6224 9.6552 9.6631 k = 0.5000-0.4721-0.6672 ( 2512 PWs) bands (ev): -14.8415 -14.8415 -10.9652 -10.9635 -4.2820 -4.2770 -2.7378 -2.7327 -2.0039 -2.0008 -1.5487 -1.5473 -0.0744 -0.0633 0.4008 0.4107 2.0188 2.1992 2.2521 2.3630 2.4002 2.5561 2.6637 2.8142 3.0399 3.1342 6.7351 6.7387 7.8862 7.8924 8.6366 8.6374 9.7704 9.7789 k = 0.5000-0.4622-0.6830 ( 2512 PWs) bands (ev): -14.8408 -14.8407 -10.9640 -10.9622 -4.2714 -4.2662 -2.7395 -2.7340 -1.9918 -1.9885 -1.5754 -1.5740 -0.0612 -0.0489 0.3702 0.3800 2.0072 2.1992 2.2420 2.3583 2.4124 2.5566 2.6631 2.8136 3.0380 3.1320 6.7453 6.7491 7.8553 7.8623 8.6523 8.6532 9.8839 9.8938 k = 0.5000-0.4524-0.6988 ( 2516 PWs) bands (ev): -14.8400 -14.8399 -10.9630 -10.9611 -4.2605 -4.2551 -2.7420 -2.7361 -1.9788 -1.9753 -1.6023 -1.6010 -0.0478 -0.0341 0.3398 0.3493 1.9967 2.1988 2.2328 2.3533 2.4253 2.5561 2.6643 2.8139 3.0359 3.1293 6.7562 6.7601 7.8237 7.8314 8.6685 8.6696 9.9936 10.0058 k = 0.5000-0.4425-0.7146 ( 2516 PWs) bands (ev): -14.8393 -14.8392 -10.9620 -10.9602 -4.2492 -4.2436 -2.7453 -2.7390 -1.9650 -1.9613 -1.6293 -1.6281 -0.0345 -0.0192 0.3100 0.3193 1.9875 2.1979 2.2250 2.3483 2.4385 2.5547 2.6670 2.8150 3.0336 3.1262 6.7678 6.7718 7.7916 7.8000 8.6851 8.6864 10.0974 10.1124 k = 0.5000-0.4327-0.7304 ( 2514 PWs) bands (ev): -14.8386 -14.8385 -10.9613 -10.9594 -4.2377 -4.2318 -2.7494 -2.7427 -1.9505 -1.9464 -1.6562 -1.6552 -0.0216 -0.0044 0.2812 0.2903 1.9797 2.1965 2.2186 2.3432 2.4517 2.5527 2.6712 2.8171 3.0312 3.1228 6.7800 6.7841 7.7593 7.7684 8.7020 8.7036 10.1928 10.2108 k = 0.5000-0.4228-0.7462 ( 2520 PWs) bands (ev): -14.8380 -14.8379 -10.9608 -10.9588 -4.2258 -4.2197 -2.7545 -2.7472 -1.9352 -1.9308 -1.6828 -1.6820 -0.0095 0.0100 0.2538 0.2630 1.9731 2.1948 2.2135 2.3380 2.4648 2.5501 2.6765 2.8200 3.0288 3.1190 6.7929 6.7971 7.7270 7.7367 8.7190 8.7209 10.2771 10.2984 k = 0.5000-0.4130-0.7620 ( 2516 PWs) bands (ev): -14.8373 -14.8372 -10.9605 -10.9585 -4.2138 -4.2075 -2.7604 -2.7527 -1.9193 -1.9144 -1.7090 -1.7083 0.0009 0.0232 0.2288 0.2385 1.9681 2.1932 2.2098 2.3330 2.4773 2.5472 2.6829 2.8239 3.0266 3.1152 6.8064 6.8107 7.6948 7.7052 8.7360 8.7383 10.3482 10.3724 k = 0.5000-0.4031-0.7778 ( 2514 PWs) bands (ev): -14.8368 -14.8367 -10.9605 -10.9585 -4.2015 -4.1951 -2.7672 -2.7591 -1.9028 -1.8973 -1.7348 -1.7337 0.0089 0.0341 0.2072 0.2179 1.9645 2.1919 2.2069 2.3279 2.4890 2.5445 2.6902 2.8286 3.0248 3.1112 6.8207 6.8251 7.6629 7.6740 8.7530 8.7556 10.4042 10.4308 k = 0.5000-0.3933-0.7936 ( 2520 PWs) bands (ev): -14.8363 -14.8362 -10.9607 -10.9587 -4.1891 -4.1825 -2.7750 -2.7665 -1.8861 -1.8795 -1.7599 -1.7578 0.0130 0.0411 0.1907 0.2026 1.9623 2.1914 2.2046 2.3229 2.4991 2.5423 2.6982 2.8339 3.0234 3.1073 6.8356 6.8400 7.6315 7.6433 8.7697 8.7726 10.4444 10.4726 k = 0.5000-0.3834-0.8094 ( 2524 PWs) bands (ev): -14.8358 -14.8357 -10.9613 -10.9593 -4.1767 -4.1699 -2.7838 -2.7749 -1.8700 -1.8613 -1.7840 -1.7798 0.0122 0.0422 0.1815 0.1939 1.9615 2.1917 2.2028 2.3181 2.5067 2.5420 2.7071 2.8397 3.0228 3.1035 6.8512 6.8557 7.6008 7.6131 8.7861 8.7893 10.4690 10.4980 k = 0.5000-0.3736-0.8252 ( 2524 PWs) bands (ev): -14.8355 -14.8354 -10.9623 -10.9603 -4.1642 -4.1573 -2.7935 -2.7842 -1.8567 -1.8434 -1.8062 -1.7973 0.0062 0.0364 0.1806 0.1921 1.9622 2.1925 2.2020 2.3134 2.5103 2.5446 2.7168 2.8458 3.0230 3.1000 6.8675 6.8720 7.5707 7.5837 8.8021 8.8056 10.4794 10.5084 k = 0.5000-0.3637-0.8411 ( 2530 PWs) bands (ev): -14.8352 -14.8351 -10.9636 -10.9616 -4.1517 -4.1447 -2.8042 -2.7944 -1.8537 -1.8365 -1.8158 -1.8027 -0.0041 0.0249 0.1869 0.1965 1.9642 2.1929 2.2030 2.3090 2.5102 2.5500 2.7273 2.8521 3.0244 3.0969 6.8844 6.8889 7.5415 7.5550 8.8176 8.8214 10.4774 10.5058 k = 0.5000-0.3539-0.8569 ( 2526 PWs) bands (ev): -14.8350 -14.8349 -10.9653 -10.9634 -4.1393 -4.1322 -2.8157 -2.8056 -1.8645 -1.8538 -1.7995 -1.7925 -0.0172 0.0102 0.1981 0.2054 1.9677 2.1925 2.2061 2.3049 2.5081 2.5567 2.7385 2.8583 3.0271 3.0945 6.9020 6.9065 7.5132 7.5273 8.8324 8.8365 10.4652 10.4926 k = 0.5000-0.3440-0.8727 ( 2528 PWs) bands (ev): -14.8349 -14.8348 -10.9675 -10.9655 -4.1270 -4.1198 -2.8281 -2.8176 -1.8805 -1.8729 -1.7795 -1.7752 -0.0316 -0.0059 0.2121 0.2176 1.9724 2.1915 2.2111 2.3012 2.5050 2.5635 2.7505 2.8641 3.0313 3.0929 6.9202 6.9247 7.4859 7.5005 8.8464 8.8508 10.4450 10.4712 k = 0.5000-0.3342-0.8885 ( 2526 PWs) bands (ev): -14.8349 -14.8348 -10.9701 -10.9681 -4.1149 -4.1076 -2.8412 -2.8304 -1.8971 -1.8911 -1.7587 -1.7555 -0.0464 -0.0219 0.2277 0.2319 1.9783 2.1904 2.2171 2.2982 2.5018 2.5700 2.7630 2.8695 3.0371 3.0925 6.9391 6.9436 7.4597 7.4747 8.8597 8.8643 10.4186 10.4435 k = 0.5000-0.3243-0.9043 ( 2524 PWs) bands (ev): -14.8350 -14.8349 -10.9731 -10.9712 -4.1030 -4.0957 -2.8550 -2.8439 -1.9129 -1.9078 -1.7375 -1.7346 -0.0606 -0.0373 0.2442 0.2478 1.9852 2.1894 2.2238 2.2961 2.4991 2.5760 2.7759 2.8743 3.0443 3.0935 6.9586 6.9630 7.4346 7.4501 8.8720 8.8769 10.3875 10.4112 k = 0.8059-0.2189-0.6896 ( 2524 PWs) bands (ev): -14.8350 -14.8349 -10.9731 -10.9712 -4.1030 -4.0957 -2.8550 -2.8439 -1.9129 -1.9078 -1.7375 -1.7346 -0.0606 -0.0373 0.2442 0.2478 1.9852 2.1894 2.2238 2.2961 2.4991 2.5760 2.7759 2.8743 3.0443 3.0935 6.9586 6.9630 7.4346 7.4501 8.8720 8.8769 10.3875 10.4112 k = 0.7998-0.2111-0.6737 ( 2526 PWs) bands (ev): -14.8352 -14.8351 -10.9766 -10.9748 -4.0913 -4.0840 -2.8696 -2.8583 -1.9275 -1.9230 -1.7157 -1.7129 -0.0740 -0.0515 0.2611 0.2646 1.9931 2.1885 2.2304 2.2949 2.4971 2.5816 2.7891 2.8786 3.0527 3.0966 6.9789 6.9832 7.4105 7.4264 8.8834 8.8885 10.3527 10.3751 k = 0.7936-0.2033-0.6577 ( 2526 PWs) bands (ev): -14.8356 -14.8354 -10.9807 -10.9788 -4.0800 -4.0727 -2.8848 -2.8732 -1.9406 -1.9365 -1.6937 -1.6909 -0.0861 -0.0642 0.2781 0.2819 2.0017 2.1879 2.2365 2.2951 2.4964 2.5869 2.8022 2.8826 3.0617 3.1024 6.9997 7.0040 7.3876 7.4040 8.8936 8.8991 10.3153 10.3366 k = 0.7875-0.1955-0.6418 ( 2530 PWs) bands (ev): -14.8360 -14.8359 -10.9852 -10.9834 -4.0691 -4.0618 -2.9004 -2.8886 -1.9520 -1.9483 -1.6714 -1.6686 -0.0966 -0.0753 0.2951 0.2993 2.0108 2.1876 2.2415 2.2966 2.4976 2.5921 2.8148 2.8865 3.0709 3.1115 7.0212 7.0253 7.3661 7.3828 8.9027 8.9084 10.2762 10.2965 k = 0.7814-0.1876-0.6258 ( 2534 PWs) bands (ev): -14.8366 -14.8364 -10.9902 -10.9885 -4.0587 -4.0515 -2.9163 -2.9044 -1.9616 -1.9581 -1.6490 -1.6461 -0.1055 -0.0846 0.3119 0.3164 2.0202 2.1876 2.2453 2.2993 2.5012 2.5974 2.8265 2.8906 3.0802 3.1240 7.0432 7.0471 7.3460 7.3629 8.9106 8.9164 10.2358 10.2553 k = 0.7753-0.1798-0.6099 ( 2534 PWs) bands (ev): -14.8373 -14.8371 -10.9957 -10.9941 -4.0488 -4.0418 -2.9325 -2.9206 -1.9692 -1.9659 -1.6266 -1.6236 -0.1126 -0.0921 0.3284 0.3332 2.0295 2.1880 2.2482 2.3022 2.5079 2.6032 2.8369 2.8953 3.0900 3.1395 7.0657 7.0693 7.3272 7.3444 8.9171 8.9231 10.1945 10.2133 k = 0.7692-0.1720-0.5940 ( 2532 PWs) bands (ev): -14.8381 -14.8379 -11.0018 -11.0002 -4.0396 -4.0327 -2.9488 -2.9369 -1.9749 -1.9718 -1.6041 -1.6011 -0.1178 -0.0976 0.3445 0.3496 2.0386 2.1886 2.2507 2.3047 2.5180 2.6098 2.8457 2.9009 3.1012 3.1575 7.0886 7.0920 7.3099 7.3273 8.9223 8.9284 10.1526 10.1708 k = 0.7630-0.1642-0.5780 ( 2524 PWs) bands (ev): -14.8390 -14.8389 -11.0083 -11.0068 -4.0311 -4.0243 -2.9652 -2.9532 -1.9786 -1.9756 -1.5818 -1.5787 -0.1212 -0.1012 0.3602 0.3653 2.0473 2.1894 2.2533 2.3059 2.5316 2.6178 2.8529 2.9073 3.1141 3.1774 7.1120 7.1149 7.2940 7.3116 8.9260 8.9323 10.1101 10.1278 k = 0.7569-0.1563-0.5621 ( 2524 PWs) bands (ev): -14.8401 -14.8399 -11.0154 -11.0139 -4.0234 -4.0167 -2.9815 -2.9696 -1.9802 -1.9773 -1.5595 -1.5564 -0.1227 -0.1030 0.3752 0.3803 2.0551 2.1901 2.2563 2.3057 2.5485 2.6275 2.8588 2.9145 3.1291 3.1990 7.1358 7.1380 7.2798 7.2975 8.9283 8.9346 10.0670 10.0842 k = 0.7508-0.1485-0.5462 ( 2518 PWs) bands (ev): -14.8412 -14.8411 -11.0229 -11.0214 -4.0164 -4.0100 -2.9976 -2.9859 -1.9797 -1.9769 -1.5375 -1.5343 -0.1224 -0.1029 0.3895 0.3945 2.0622 2.1907 2.2599 2.3039 2.5682 2.6395 2.8638 2.9221 3.1464 3.2220 7.1599 7.1609 7.2673 7.2851 8.9291 8.9354 10.0229 10.0399 k = 0.7447-0.1407-0.5302 ( 2518 PWs) bands (ev): -14.8425 -14.8424 -11.0309 -11.0295 -4.0104 -4.0042 -3.0135 -3.0019 -1.9770 -1.9743 -1.5157 -1.5125 -0.1203 -0.1010 0.4030 0.4080 2.0684 2.1909 2.2640 2.3008 2.5897 2.6545 2.8683 2.9300 3.1659 3.2463 7.1830 7.1842 7.2570 7.2747 8.9284 8.9346 9.9778 9.9945 k = 0.7386-0.1329-0.5143 ( 2514 PWs) bands (ev): -14.8440 -14.8438 -11.0394 -11.0380 -4.0052 -3.9993 -3.0290 -3.0177 -1.9723 -1.9696 -1.4942 -1.4910 -0.1164 -0.0973 0.4158 0.4206 2.0738 2.1908 2.2685 2.2966 2.6121 2.6730 2.8729 2.9382 3.1875 3.2717 7.2024 7.2081 7.2498 7.2678 8.9260 8.9322 9.9310 9.9476 k = 0.7325-0.1250-0.4983 ( 2518 PWs) bands (ev): -14.8455 -14.8454 -11.0483 -11.0470 -4.0011 -3.9954 -3.0441 -3.0330 -1.9654 -1.9627 -1.4731 -1.4698 -0.1108 -0.0919 0.4277 0.4322 2.0784 2.1904 2.2728 2.2916 2.6348 2.6951 2.8780 2.9468 3.2113 3.2983 7.2144 7.2284 7.2497 7.2684 8.9221 8.9281 9.8821 9.8987 k = 0.7263-0.1172-0.4824 ( 2520 PWs) bands (ev): -14.8472 -14.8470 -11.0577 -11.0564 -3.9979 -3.9926 -3.0587 -3.0480 -1.9564 -1.9536 -1.4523 -1.4491 -0.1036 -0.0848 0.4387 0.4430 2.0826 2.1899 2.2768 2.2861 2.6573 2.7204 2.8843 2.9561 3.2370 3.3260 7.2163 7.2339 7.2656 7.2812 8.9164 8.9222 9.8306 9.8471 k = 0.7202-0.1094-0.4665 ( 2520 PWs) bands (ev): -14.8489 -14.8488 -11.0674 -11.0662 -3.9957 -3.9908 -3.0728 -3.0624 -1.9452 -1.9424 -1.4320 -1.4287 -0.0947 -0.0761 0.4487 0.4529 2.0862 2.1892 2.2801 2.2803 2.6797 2.7472 2.8926 2.9664 3.2646 3.3546 7.2139 7.2315 7.2895 7.3017 8.9090 8.9145 9.7758 9.7925 k = 0.7141-0.1016-0.4505 ( 2512 PWs) bands (ev): -14.8508 -14.8506 -11.0775 -11.0763 -3.9946 -3.9900 -3.0862 -3.0762 -1.9319 -1.9291 -1.4121 -1.4088 -0.0843 -0.0659 0.4579 0.4619 2.0896 2.1885 2.2741 2.2830 2.7021 2.7738 2.9043 2.9782 3.2940 3.3844 7.2111 7.2284 7.3148 7.3251 8.8998 8.9049 9.7174 9.7343 k = 0.7080-0.0937-0.4346 ( 2508 PWs) bands (ev): -14.8527 -14.8526 -11.0880 -11.0868 -3.9945 -3.9903 -3.0991 -3.0895 -1.9165 -1.9136 -1.3927 -1.3895 -0.0725 -0.0542 0.4660 0.4699 2.0928 2.1879 2.2680 2.2848 2.7243 2.7974 2.9211 2.9919 3.3250 3.4151 7.2091 7.2261 7.3405 7.3496 8.8885 8.8932 9.6551 9.6724 k = 0.7019-0.0859-0.4186 ( 2506 PWs) bands (ev): -14.8548 -14.8547 -11.0987 -11.0976 -3.9954 -3.9916 -3.1113 -3.1021 -1.8992 -1.8962 -1.3738 -1.3706 -0.0593 -0.0412 0.4733 0.4771 2.0959 2.1873 2.2619 2.2858 2.7459 2.8164 2.9445 3.0082 3.3574 3.4467 7.2084 7.2251 7.3664 7.3747 8.8750 8.8792 9.5892 9.6069 k = 0.6958-0.0781-0.4027 ( 2506 PWs) bands (ev): -14.8569 -14.8568 -11.1098 -11.1087 -3.9974 -3.9939 -3.1228 -3.1141 -1.8798 -1.8767 -1.3556 -1.3524 -0.0448 -0.0269 0.4795 0.4835 2.0989 2.1867 2.2560 2.2860 2.7663 2.8303 2.9742 3.0276 3.3913 3.4793 7.2091 7.2254 7.3923 7.4000 8.8588 8.8625 9.5200 9.5383 k = 0.6896-0.0703-0.3868 ( 2506 PWs) bands (ev): -14.8591 -14.8590 -11.1210 -11.1200 -4.0003 -3.9972 -3.1337 -3.1254 -1.8586 -1.8554 -1.3378 -1.3347 -0.0292 -0.0115 0.4849 0.4890 2.1019 2.1863 2.2503 2.2854 2.7850 2.8402 3.0089 3.0507 3.4265 3.5127 7.2113 7.2272 7.4181 7.4253 8.8397 8.8426 9.4484 9.4675 k = 0.6835-0.0625-0.3708 ( 2502 PWs) bands (ev): -14.8614 -14.8613 -11.1325 -11.1315 -4.0041 -4.0014 -3.1439 -3.1361 -1.8355 -1.8323 -1.3207 -1.3176 -0.0124 0.0050 0.4895 0.4937 2.1051 2.1861 2.2450 2.2843 2.8016 2.8474 3.0467 3.0780 3.4630 3.5470 7.2150 7.2305 7.4437 7.4504 8.8167 8.8190 9.3756 9.3956 k = 0.6774-0.0546-0.3549 ( 2506 PWs) bands (ev): -14.8638 -14.8636 -11.1441 -11.1431 -4.0088 -4.0065 -3.1535 -3.1461 -1.8108 -1.8074 -1.3042 -1.3011 0.0053 0.0225 0.4932 0.4976 2.1082 2.1860 2.2400 2.2827 2.8158 2.8529 3.0860 3.1099 3.5004 3.5819 7.2203 7.2354 7.4691 7.4753 8.7890 8.7907 9.3033 9.3240 k = 0.6713-0.0468-0.3389 ( 2502 PWs) bands (ev): -14.8661 -14.8660 -11.1559 -11.1549 -4.0143 -4.0123 -3.1624 -3.1555 -1.7844 -1.7809 -1.2884 -1.2853 0.0240 0.0409 0.4961 0.5008 2.1115 2.1860 2.2353 2.2807 2.8278 2.8572 3.1257 3.1467 3.5389 3.6176 7.2272 7.2418 7.4941 7.4998 8.7553 8.7566 9.2333 9.2547 k = 0.6652-0.0390-0.3230 ( 2506 PWs) bands (ev): -14.8686 -14.8685 -11.1677 -11.1667 -4.0205 -4.0189 -3.1708 -3.1643 -1.7565 -1.7530 -1.2732 -1.2701 0.0434 0.0600 0.4983 0.5033 2.1150 2.1861 2.2311 2.2783 2.8378 2.8608 3.1655 3.1877 3.5781 3.6537 7.2356 7.2498 7.5186 7.5238 8.7143 8.7154 9.1677 9.1894 k = 0.6591-0.0312-0.3071 ( 2504 PWs) bands (ev): -14.8710 -14.8709 -11.1795 -11.1786 -4.0274 -4.0261 -3.1785 -3.1726 -1.7274 -1.7238 -1.2586 -1.2556 0.0635 0.0798 0.4999 0.5051 2.1186 2.1864 2.2273 2.2758 2.8460 2.8638 3.2063 3.2313 3.6180 3.6903 7.2455 7.2594 7.5425 7.5471 8.6648 8.6660 9.1084 9.1298 k = 0.6529-0.0233-0.2911 ( 2510 PWs) bands (ev): -14.8735 -14.8734 -11.1914 -11.1904 -4.0348 -4.0338 -3.1858 -3.1802 -1.6970 -1.6933 -1.2446 -1.2417 0.0841 0.1001 0.5008 0.5063 2.1224 2.1867 2.2240 2.2730 2.8528 2.8663 3.2485 3.2765 3.6582 3.7271 7.2570 7.2705 7.5657 7.5697 8.6063 8.6080 9.0563 9.0770 k = 0.6468-0.0155-0.2752 ( 2510 PWs) bands (ev): -14.8760 -14.8759 -11.2031 -11.2022 -4.0427 -4.0419 -3.1925 -3.1874 -1.6656 -1.6619 -1.2314 -1.2285 0.1052 0.1209 0.5012 0.5069 2.1263 2.1871 2.2212 2.2702 2.8583 2.8686 3.2922 3.3228 3.6987 3.7641 7.2697 7.2830 7.5879 7.5913 8.5393 8.5419 9.0117 9.0313 k = 0.6407-0.0077-0.2593 ( 2512 PWs) bands (ev): -14.8785 -14.8784 -11.2148 -11.2139 -4.0510 -4.0505 -3.1988 -3.1940 -1.6333 -1.6296 -1.2187 -1.2159 0.1267 0.1420 0.5011 0.5069 2.1303 2.1875 2.2189 2.2673 2.8628 2.8705 3.3373 3.3698 3.7391 3.8009 7.2837 7.2967 7.6090 7.6118 8.4652 8.4689 8.9736 8.9918 k = 0.6346 0.0001-0.2433 ( 2514 PWs) bands (ev): -14.8810 -14.8809 -11.2264 -11.2255 -4.0596 -4.0593 -3.2046 -3.2002 -1.6003 -1.5966 -1.2068 -1.2040 0.1484 0.1634 0.5005 0.5065 2.1345 2.1879 2.2172 2.2644 2.8665 2.8722 3.3836 3.4175 3.7793 3.8376 7.2987 7.3115 7.6285 7.6313 8.3860 8.3909 8.9409 8.9576 k = 0.6285 0.0080-0.2274 ( 2514 PWs) bands (ev): -14.8835 -14.8834 -11.2378 -11.2369 -4.0685 -4.0682 -3.2100 -3.2060 -1.5668 -1.5631 -1.1954 -1.1928 0.1703 0.1848 0.4996 0.5056 2.1387 2.1883 2.2159 2.2615 2.8694 2.8737 3.4311 3.4658 3.8191 3.8738 7.3143 7.3270 7.6458 7.6495 8.3040 8.3099 8.9122 8.9275 k = 0.6223 0.0158-0.2114 ( 2514 PWs) bands (ev): -14.8859 -14.8858 -11.2489 -11.2480 -4.0776 -4.0772 -3.2151 -3.2114 -1.5330 -1.5293 -1.1847 -1.1821 0.1921 0.2062 0.4983 0.5044 2.1431 2.1886 2.2152 2.2587 2.8718 2.8750 3.4796 3.5145 3.8582 3.9093 7.3299 7.3427 7.6606 7.6661 8.2212 8.2282 8.8864 8.9004 k = 0.6162 0.0236-0.1955 ( 2510 PWs) bands (ev): -14.8883 -14.8882 -11.2598 -11.2590 -4.0867 -4.0862 -3.2198 -3.2164 -1.4991 -1.4954 -1.1747 -1.1721 0.2139 0.2275 0.4968 0.5029 2.1475 2.1890 2.2150 2.2560 2.8737 2.8760 3.5288 3.5636 3.8965 3.9441 7.3448 7.3578 7.6723 7.6805 8.1399 8.1482 8.8628 8.8756 k = 0.6101 0.0314-0.1796 ( 2506 PWs) bands (ev): -14.8907 -14.8906 -11.2704 -11.2696 -4.0958 -4.0952 -3.2241 -3.2210 -1.4653 -1.4616 -1.1652 -1.1628 0.2354 0.2485 0.4950 0.5012 2.1519 2.1892 2.2152 2.2533 2.8752 2.8769 3.5789 3.6131 3.9336 3.9780 7.3575 7.3709 7.6800 7.6919 8.0631 8.0730 8.8408 8.8524 k = 0.6040 0.0393-0.1636 ( 2502 PWs) bands (ev): -14.8930 -14.8929 -11.2806 -11.2798 -4.1048 -4.1041 -3.2281 -3.2253 -1.4317 -1.4281 -1.1564 -1.1540 0.2566 0.2691 0.4931 0.4992 2.1564 2.1895 2.2157 2.2507 2.8763 2.8777 3.6295 3.6629 3.9696 4.0106 7.3660 7.3797 7.6827 7.6992 7.9944 8.0066 8.8198 8.8304 k = 0.5979 0.0471-0.1477 ( 2500 PWs) bands (ev): -14.8952 -14.8951 -11.2905 -11.2897 -4.1136 -4.1129 -3.2319 -3.2293 -1.3986 -1.3951 -1.1481 -1.1459 0.2773 0.2892 0.4910 0.4971 2.1608 2.1898 2.2165 2.2483 2.8771 2.8782 3.6805 3.7129 4.0041 4.0419 7.3670 7.3806 7.6801 7.7016 7.9383 7.9534 8.7997 8.8093 k = 0.5918 0.0549-0.1317 ( 2496 PWs) bands (ev): -14.8973 -14.8973 -11.2999 -11.2992 -4.1221 -4.1214 -3.2354 -3.2330 -1.3663 -1.3628 -1.1404 -1.1383 0.2975 0.3087 0.4889 0.4948 2.1652 2.1901 2.2176 2.2459 2.8776 2.8786 3.7319 3.7630 4.0370 4.0718 7.3564 7.3689 7.6746 7.6993 7.8989 7.9164 8.7802 8.7889 k = 0.5856 0.0627-0.1158 ( 2498 PWs) bands (ev): -14.8994 -14.8993 -11.3090 -11.3083 -4.1304 -4.1296 -3.2386 -3.2365 -1.3348 -1.3314 -1.1333 -1.1313 0.3169 0.3275 0.4867 0.4924 2.1694 2.1905 2.2188 2.2437 2.8780 2.8789 3.7833 3.8130 4.0682 4.1001 7.3304 7.3403 7.6718 7.6963 7.8764 7.8947 8.7612 8.7690 k = 0.5795 0.0706-0.0999 ( 2500 PWs) bands (ev): -14.9013 -14.9013 -11.3175 -11.3168 -4.1383 -4.1375 -3.2415 -3.2396 -1.3044 -1.3012 -1.1268 -1.1249 0.3356 0.3455 0.4845 0.4901 2.1734 2.1909 2.2200 2.2416 2.8781 2.8790 3.8345 3.8626 4.0977 4.1266 7.2882 7.2950 7.6760 7.6979 7.8666 7.8840 8.7425 8.7496 k = 0.5734 0.0784-0.0839 ( 2504 PWs) bands (ev): -14.9032 -14.9031 -11.3255 -11.3249 -4.1458 -4.1450 -3.2442 -3.2425 -1.2754 -1.2723 -1.1208 -1.1190 0.3533 0.3624 0.4823 0.4877 2.1772 2.1915 2.2213 2.2396 2.8782 2.8789 3.8853 3.9117 4.1253 4.1514 7.2332 7.2370 7.6878 7.7062 7.8643 7.8801 8.7242 8.7305 k = 0.5673 0.0862-0.0680 ( 2504 PWs) bands (ev): -14.9049 -14.9049 -11.3330 -11.3324 -4.1529 -4.1521 -3.2467 -3.2452 -1.2478 -1.2449 -1.1153 -1.1136 0.3701 0.3784 0.4802 0.4855 2.1808 2.1921 2.2226 2.2377 2.8781 2.8788 3.9353 3.9599 4.1510 4.1744 7.1698 7.1716 7.7053 7.7207 7.8660 7.8800 8.7062 8.7118 k = 0.5612 0.0940-0.0520 ( 2502 PWs) bands (ev): -14.9065 -14.9065 -11.3399 -11.3394 -4.1594 -4.1587 -3.2490 -3.2476 -1.2220 -1.2193 -1.1103 -1.1087 0.3858 0.3932 0.4783 0.4833 2.1842 2.1929 2.2238 2.2360 2.8780 2.8786 3.9842 4.0067 4.1747 4.1955 7.1023 7.1033 7.7265 7.7393 7.8695 7.8818 8.6886 8.6935 k = 0.5551 0.1019-0.0361 ( 2504 PWs) bands (ev): -14.9080 -14.9079 -11.3463 -11.3458 -4.1655 -4.1647 -3.2510 -3.2498 -1.1980 -1.1955 -1.1058 -1.1044 0.4003 0.4068 0.4765 0.4814 2.1871 2.1938 2.2250 2.2345 2.8778 2.8783 4.0313 4.0517 4.1965 4.2147 7.0337 7.0352 7.7496 7.7603 7.8739 7.8846 8.6715 8.6758 k = 0.5489 0.1097-0.0202 ( 2502 PWs) bands (ev): -14.9093 -14.9093 -11.3520 -11.3515 -4.1709 -4.1703 -3.2528 -3.2517 -1.1761 -1.1739 -1.1017 -1.1004 0.4134 0.4190 0.4750 0.4796 2.1897 2.1949 2.2260 2.2332 2.8776 2.8780 4.0763 4.0943 4.2164 4.2319 6.9669 6.9690 7.7734 7.7824 7.8786 7.8877 8.6551 8.6587 k = 0.5428 0.1175-0.0042 ( 2498 PWs) bands (ev): -14.9105 -14.9105 -11.3571 -11.3567 -4.1758 -4.1752 -3.2543 -3.2534 -1.1565 -1.1544 -1.0981 -1.0969 0.4252 0.4297 0.4737 0.4782 2.1918 2.1961 2.2270 2.2321 2.8773 2.8777 4.1183 4.1338 4.2344 4.2473 6.9040 6.9063 7.7967 7.8042 7.8832 7.8909 8.6394 8.6425 k = 0.5367 0.1253 0.0117 ( 2496 PWs) bands (ev): -14.9116 -14.9115 -11.3615 -11.3612 -4.1801 -4.1796 -3.2557 -3.2549 -1.1392 -1.1374 -1.0948 -1.0938 0.4354 0.4388 0.4728 0.4772 2.1935 2.1973 2.2278 2.2312 2.8771 2.8774 4.1566 4.1693 4.2507 4.2609 6.8463 6.8487 7.8187 7.8248 7.8878 7.8940 8.6248 8.6273 k = 0.5306 0.1331 0.0276 ( 2496 PWs) bands (ev): -14.9124 -14.9124 -11.3653 -11.3650 -4.1838 -4.1833 -3.2568 -3.2562 -1.1246 -1.1231 -1.0918 -1.0910 0.4439 0.4462 0.4723 0.4766 2.1949 2.1984 2.2285 2.2305 2.8768 2.8771 4.1904 4.2000 4.2656 4.2729 6.7951 6.7974 7.8386 7.8432 7.8924 7.8971 8.6116 8.6136 k = 0.5245 0.1410 0.0436 ( 2496 PWs) bands (ev): -14.9132 -14.9132 -11.3684 -11.3682 -4.1868 -4.1864 -3.2577 -3.2572 -1.1127 -1.1116 -1.0890 -1.0884 0.4504 0.4517 0.4725 0.4765 2.1961 2.1993 2.2290 2.2300 2.8766 2.8768 4.2187 4.2250 4.2790 4.2835 6.7515 6.7536 7.8553 7.8585 7.8971 7.9003 8.6001 8.6016 k = 0.5184 0.1488 0.0595 ( 2498 PWs) bands (ev): -14.9137 -14.9137 -11.3708 -11.3707 -4.1891 -4.1888 -3.2584 -3.2581 -1.1040 -1.1032 -1.0863 -1.0859 0.4549 0.4554 0.4735 0.4769 2.1971 2.1998 2.2293 2.2298 2.8764 2.8766 4.2404 4.2436 4.2910 4.2930 6.7166 6.7182 7.8681 7.8699 7.9021 7.9038 8.5906 8.5918 k = 0.5122 0.1566 0.0755 ( 2490 PWs) bands (ev): -14.9142 -14.9141 -11.3726 -11.3725 -4.1908 -4.1906 -3.2589 -3.2587 -1.0983 -1.0979 -1.0835 -1.0834 0.4576 0.4577 0.4750 0.4775 2.1981 2.2000 2.2295 2.2297 2.8763 2.8764 4.2552 4.2562 4.3005 4.3015 6.6910 6.6922 7.8765 7.8773 7.9070 7.9075 8.5836 8.5844 k = 0.5061 0.1644 0.0914 ( 2486 PWs) bands (ev): -14.9144 -14.9144 -11.3736 -11.3735 -4.1917 -4.1916 -3.2592 -3.2590 -1.0953 -1.0952 -1.0814 -1.0814 0.4588 0.4588 0.4765 0.4778 2.1989 2.1999 2.2296 2.2297 2.8763 2.8763 4.2633 4.2634 4.3068 4.3075 6.6756 6.6762 7.8810 7.8812 7.9105 7.9106 8.5794 8.5797 k = 0.5000 0.1723 0.1073 ( 2482 PWs) bands (ev): -14.9145 -14.9145 -11.3739 -11.3739 -4.1920 -4.1920 -3.2592 -3.2592 -1.0944 -1.0944 -1.0806 -1.0806 0.4592 0.4592 0.4775 0.4775 2.1995 2.1995 2.2297 2.2297 2.8763 2.8763 4.2658 4.2658 4.3094 4.3094 6.6706 6.6706 7.8824 7.8824 7.9118 7.9118 8.5780 8.5780 k = 0.5000 0.1723 0.1073 ( 2482 PWs) bands (ev): -14.9145 -14.9145 -11.3739 -11.3739 -4.1920 -4.1920 -3.2592 -3.2592 -1.0944 -1.0944 -1.0806 -1.0806 0.4592 0.4592 0.4775 0.4775 2.1995 2.1995 2.2297 2.2297 2.8763 2.8763 4.2658 4.2658 4.3094 4.3094 6.6706 6.6706 7.8824 7.8824 7.9118 7.9118 8.5780 8.5780 k = 0.4828 0.1663 0.1036 ( 2482 PWs) bands (ev): -14.9146 -14.9146 -11.3736 -11.3736 -4.1968 -4.1968 -3.2544 -3.2544 -1.0945 -1.0945 -1.0811 -1.0802 0.4574 0.4614 0.4778 0.4778 2.1997 2.1997 2.2265 2.2336 2.8770 2.8770 4.2614 4.2667 4.3077 4.3077 6.6706 6.6706 7.8850 7.8850 7.9137 7.9151 8.5671 8.5671 k = 0.4655 0.1604 0.0999 ( 2494 PWs) bands (ev): -14.9148 -14.9148 -11.3725 -11.3725 -4.2106 -4.2106 -3.2403 -3.2403 -1.0948 -1.0948 -1.0818 -1.0801 0.4561 0.4641 0.4787 0.4787 2.2002 2.2002 2.2240 2.2380 2.8790 2.8790 4.2535 4.2640 4.3027 4.3027 6.6704 6.6704 7.8928 7.8928 7.9207 7.9234 8.5357 8.5357 k = 0.4483 0.1544 0.0962 ( 2494 PWs) bands (ev): -14.9153 -14.9153 -11.3707 -11.3707 -4.2326 -4.2326 -3.2178 -3.2178 -1.0952 -1.0952 -1.0826 -1.0800 0.4554 0.4673 0.4803 0.4803 2.2012 2.2012 2.2223 2.2432 2.8823 2.8823 4.2424 4.2580 4.2946 4.2946 6.6702 6.6702 7.9057 7.9057 7.9327 7.9368 8.4875 8.4875 k = 0.4310 0.1485 0.0925 ( 2494 PWs) bands (ev): -14.9159 -14.9159 -11.3683 -11.3683 -4.2616 -4.2616 -3.1881 -3.1881 -1.0958 -1.0958 -1.0836 -1.0802 0.4553 0.4709 0.4824 0.4824 2.2025 2.2025 2.2214 2.2490 2.8870 2.8870 4.2280 4.2486 4.2834 4.2834 6.6698 6.6698 7.9236 7.9236 7.9497 7.9550 8.4269 8.4269 k = 0.4138 0.1426 0.0888 ( 2494 PWs) bands (ev): -14.9166 -14.9166 -11.3652 -11.3652 -4.2962 -4.2962 -3.1527 -3.1527 -1.0965 -1.0965 -1.0847 -1.0805 0.4557 0.4749 0.4852 0.4852 2.2042 2.2042 2.2212 2.2553 2.8929 2.8929 4.2107 4.2361 4.2693 4.2693 6.6693 6.6693 7.9462 7.9462 7.9713 7.9778 8.3577 8.3577 k = 0.3966 0.1366 0.0851 ( 2497 PWs) bands (ev): -14.9175 -14.9175 -11.3615 -11.3615 -4.3351 -4.3351 -3.1129 -3.1129 -1.0974 -1.0974 -1.0859 -1.0810 0.4566 0.4792 0.4884 0.4884 2.2063 2.2063 2.2218 2.2622 2.9001 2.9001 4.1906 4.2205 4.2525 4.2525 6.6685 6.6685 7.9733 7.9733 7.9975 8.0049 8.2830 8.2830 k = 0.3793 0.1307 0.0814 ( 2500 PWs) bands (ev): -14.9186 -14.9186 -11.3572 -11.3572 -4.3771 -4.3771 -3.0699 -3.0699 -1.0984 -1.0984 -1.0871 -1.0816 0.4581 0.4837 0.4922 0.4922 2.2086 2.2086 2.2233 2.2695 2.9084 2.9084 4.1680 4.2023 4.2333 4.2333 6.6674 6.6674 8.0045 8.0045 8.0278 8.0361 8.2052 8.2052 k = 0.3621 0.1247 0.0777 ( 2512 PWs) bands (ev): -14.9198 -14.9198 -11.3524 -11.3524 -4.4211 -4.4211 -3.0246 -3.0246 -1.0996 -1.0996 -1.0885 -1.0824 0.4599 0.4884 0.4964 0.4964 2.2114 2.2114 2.2255 2.2772 2.9179 2.9179 4.1432 4.1814 4.2118 4.2118 6.6659 6.6659 8.0395 8.0395 8.0619 8.0710 8.1261 8.1261 k = 0.3448 0.1188 0.0740 ( 2509 PWs) bands (ev): -14.9211 -14.9211 -11.3472 -11.3472 -4.4664 -4.4664 -2.9779 -2.9779 -1.1009 -1.1009 -1.0900 -1.0834 0.4624 0.4934 0.5010 0.5010 2.2144 2.2144 2.2286 2.2854 2.9285 2.9285 4.1165 4.1585 4.1886 4.1886 6.6639 6.6639 8.0462 8.0462 8.0787 8.0787 8.0995 8.1092 k = 0.3276 0.1129 0.0703 ( 2509 PWs) bands (ev): -14.9225 -14.9225 -11.3415 -11.3415 -4.5123 -4.5123 -2.9306 -2.9306 -1.1022 -1.1022 -1.0915 -1.0844 0.4653 0.4984 0.5061 0.5061 2.2178 2.2178 2.2324 2.2939 2.9400 2.9400 4.0884 4.1336 4.1638 4.1638 6.6614 6.6614 7.9681 7.9681 8.1200 8.1200 8.1402 8.1504 k = 0.3103 0.1069 0.0666 ( 2509 PWs) bands (ev): -14.9239 -14.9239 -11.3354 -11.3354 -4.5582 -4.5582 -2.8832 -2.8832 -1.1036 -1.1036 -1.0930 -1.0856 0.4686 0.5035 0.5114 0.5114 2.2214 2.2214 2.2371 2.3026 2.9523 2.9523 4.0590 4.1070 4.1378 4.1378 6.6581 6.6581 7.8915 7.8915 8.1643 8.1643 8.1835 8.1940 k = 0.2931 0.1010 0.0629 ( 2503 PWs) bands (ev): -14.9254 -14.9254 -11.3291 -11.3291 -4.6037 -4.6037 -2.8362 -2.8362 -1.1051 -1.1051 -1.0945 -1.0868 0.4723 0.5087 0.5170 0.5170 2.2253 2.2253 2.2426 2.3115 2.9655 2.9655 4.0287 4.0792 4.1108 4.1108 6.6540 6.6540 7.8173 7.8173 8.2108 8.2108 8.2291 8.2398 k = 0.2759 0.0950 0.0592 ( 2506 PWs) bands (ev): -14.9270 -14.9270 -11.3226 -11.3226 -4.6482 -4.6482 -2.7900 -2.7900 -1.1066 -1.1066 -1.0960 -1.0882 0.4764 0.5137 0.5228 0.5228 2.2294 2.2294 2.2488 2.3204 2.9792 2.9792 3.9979 4.0504 4.0833 4.0833 6.6490 6.6490 7.7463 7.7463 8.2590 8.2590 8.2764 8.2871 k = 0.2586 0.0891 0.0555 ( 2512 PWs) bands (ev): -14.9286 -14.9286 -11.3159 -11.3159 -4.6914 -4.6914 -2.7451 -2.7451 -1.1082 -1.1082 -1.0975 -1.0896 0.4807 0.5185 0.5286 0.5286 2.2336 2.2336 2.2557 2.3293 2.9935 2.9935 3.9670 4.0209 4.0555 4.0555 6.6428 6.6428 7.6789 7.6789 8.3085 8.3085 8.3249 8.3356 k = 0.2414 0.0832 0.0518 ( 2512 PWs) bands (ev): -14.9302 -14.9302 -11.3092 -11.3092 -4.7331 -4.7331 -2.7018 -2.7018 -1.1097 -1.1097 -1.0989 -1.0911 0.4853 0.5232 0.5346 0.5346 2.2380 2.2380 2.2633 2.3381 3.0080 3.0080 3.9363 3.9911 4.0277 4.0277 6.6355 6.6355 7.6156 7.6156 8.3588 8.3588 8.3743 8.3847 k = 0.2241 0.0772 0.0481 ( 2518 PWs) bands (ev): -14.9318 -14.9318 -11.3025 -11.3025 -4.7730 -4.7730 -2.6604 -2.6604 -1.1112 -1.1112 -1.1003 -1.0926 0.4900 0.5276 0.5405 0.5405 2.2424 2.2424 2.2714 2.3467 3.0228 3.0228 3.9061 3.9613 4.0003 4.0003 6.6269 6.6269 7.5568 7.5568 8.4093 8.4093 8.4239 8.4340 k = 0.2069 0.0713 0.0444 ( 2512 PWs) bands (ev): -14.9333 -14.9333 -11.2959 -11.2959 -4.8108 -4.8108 -2.6210 -2.6210 -1.1127 -1.1127 -1.1016 -1.0941 0.4950 0.5318 0.5463 0.5463 2.2470 2.2470 2.2803 2.3551 3.0376 3.0376 3.8768 3.9317 3.9735 3.9735 6.6170 6.6170 7.5029 7.5029 8.4595 8.4595 8.4732 8.4829 k = 0.1897 0.0653 0.0407 ( 2512 PWs) bands (ev): -14.9348 -14.9348 -11.2895 -11.2895 -4.8463 -4.8463 -2.5840 -2.5840 -1.1142 -1.1142 -1.1028 -1.0956 0.5000 0.5355 0.5520 0.5520 2.2514 2.2514 2.2895 2.3629 3.0522 3.0522 3.8487 3.9026 3.9477 3.9477 6.6060 6.6060 7.4540 7.4540 8.5089 8.5089 8.5217 8.5309 k = 0.1724 0.0594 0.0370 ( 2501 PWs) bands (ev): -14.9363 -14.9363 -11.2834 -11.2834 -4.8794 -4.8794 -2.5495 -2.5495 -1.1156 -1.1156 -1.1039 -1.0971 0.5050 0.5389 0.5574 0.5574 2.2559 2.2559 2.2991 2.3702 3.0666 3.0666 3.8222 3.8745 3.9230 3.9230 6.5939 6.5939 7.4104 7.4104 8.5569 8.5569 8.5688 8.5774 k = 0.1552 0.0535 0.0333 ( 2507 PWs) bands (ev): -14.9376 -14.9376 -11.2776 -11.2776 -4.9098 -4.9098 -2.5178 -2.5178 -1.1168 -1.1168 -1.1049 -1.0986 0.5100 0.5418 0.5626 0.5626 2.2601 2.2601 2.3089 2.3767 3.0803 3.0803 3.7975 3.8474 3.8998 3.8998 6.5809 6.5809 7.3720 7.3720 8.6029 8.6029 8.6140 8.6219 k = 0.1379 0.0475 0.0296 ( 2507 PWs) bands (ev): -14.9389 -14.9389 -11.2721 -11.2721 -4.9374 -4.9374 -2.4890 -2.4890 -1.1180 -1.1180 -1.1058 -1.1000 0.5149 0.5442 0.5673 0.5673 2.2641 2.2641 2.3189 2.3823 3.0932 3.0932 3.7750 3.8218 3.8784 3.8784 6.5675 6.5675 7.3387 7.3387 8.6463 8.6463 8.6566 8.6638 k = 0.1207 0.0416 0.0259 ( 2507 PWs) bands (ev): -14.9400 -14.9400 -11.2672 -11.2672 -4.9620 -4.9620 -2.4632 -2.4632 -1.1191 -1.1191 -1.1065 -1.1013 0.5196 0.5462 0.5717 0.5717 2.2679 2.2679 2.3288 2.3870 3.1052 3.1052 3.7549 3.7979 3.8588 3.8588 6.5540 6.5540 7.3103 7.3103 8.6865 8.6865 8.6961 8.7026 k = 0.1034 0.0356 0.0222 ( 2513 PWs) bands (ev): -14.9411 -14.9411 -11.2628 -11.2628 -4.9837 -4.9837 -2.4406 -2.4406 -1.1201 -1.1201 -1.1071 -1.1025 0.5242 0.5476 0.5756 0.5756 2.2713 2.2713 2.3386 2.3905 3.1161 3.1161 3.7375 3.7760 3.8414 3.8414 6.5410 6.5410 7.2867 7.2867 8.7230 8.7230 8.7319 8.7375 k = 0.0862 0.0297 0.0185 ( 2513 PWs) bands (ev): -14.9420 -14.9420 -11.2589 -11.2589 -5.0021 -5.0021 -2.4213 -2.4213 -1.1209 -1.1209 -1.1076 -1.1037 0.5285 0.5484 0.5790 0.5790 2.2743 2.2743 2.3481 2.3929 3.1256 3.1256 3.7230 3.7563 3.8263 3.8263 6.5288 6.5288 7.2673 7.2673 8.7550 8.7550 8.7634 8.7682 k = 0.0690 0.0238 0.0148 ( 2504 PWs) bands (ev): -14.9427 -14.9427 -11.2557 -11.2557 -5.0173 -5.0173 -2.4053 -2.4053 -1.1216 -1.1216 -1.1079 -1.1047 0.5325 0.5487 0.5818 0.5818 2.2770 2.2770 2.3571 2.3940 3.1337 3.1337 3.7117 3.7391 3.8137 3.8137 6.5181 6.5181 7.2521 7.2521 8.7821 8.7821 8.7902 8.7940 k = 0.0517 0.0178 0.0111 ( 2504 PWs) bands (ev): -14.9433 -14.9433 -11.2532 -11.2532 -5.0293 -5.0293 -2.3929 -2.3929 -1.1222 -1.1222 -1.1080 -1.1056 0.5361 0.5485 0.5841 0.5841 2.2790 2.2790 2.3655 2.3938 3.1402 3.1402 3.7035 3.7246 3.8038 3.8038 6.5093 6.5093 7.2405 7.2405 8.8038 8.8038 8.8116 8.8145 k = 0.0345 0.0119 0.0074 ( 2510 PWs) bands (ev): -14.9437 -14.9437 -11.2513 -11.2513 -5.0378 -5.0378 -2.3839 -2.3839 -1.1226 -1.1226 -1.1080 -1.1064 0.5394 0.5477 0.5857 0.5857 2.2805 2.2805 2.3729 2.3921 3.1448 3.1448 3.6987 3.7131 3.7966 3.7966 6.5027 6.5027 7.2325 7.2325 8.8196 8.8196 8.8274 8.8293 k = 0.0172 0.0059 0.0037 ( 2507 PWs) bands (ev): -14.9440 -14.9440 -11.2502 -11.2502 -5.0430 -5.0430 -2.3785 -2.3785 -1.1228 -1.1228 -1.1078 -1.1070 0.5422 0.5464 0.5867 0.5867 2.2814 2.2814 2.3795 2.3892 3.1477 3.1477 3.6973 3.7046 3.7922 3.7922 6.4986 6.4986 7.2278 7.2278 8.8292 8.8292 8.8372 8.8381 k = 0.0000 0.0000 0.0000 ( 2507 PWs) bands (ev): -14.9440 -14.9440 -11.2498 -11.2498 -5.0447 -5.0447 -2.3767 -2.3767 -1.1229 -1.1229 -1.1075 -1.1075 0.5445 0.5445 0.5870 0.5870 2.2817 2.2817 2.3850 2.3850 3.1486 3.1486 3.6993 3.6993 3.7908 3.7908 6.4972 6.4972 7.2262 7.2262 8.8324 8.8324 8.8408 8.8408 k = 0.0000 0.0000 0.0000 ( 2507 PWs) bands (ev): -14.9440 -14.9440 -11.2498 -11.2498 -5.0447 -5.0447 -2.3767 -2.3767 -1.1229 -1.1229 -1.1075 -1.1075 0.5445 0.5445 0.5870 0.5870 2.2817 2.2817 2.3850 2.3850 3.1486 3.1486 3.6993 3.6993 3.7908 3.7908 6.4972 6.4972 7.2262 7.2262 8.8324 8.8324 8.8408 8.8408 k = 0.0061-0.0078-0.0159 ( 2507 PWs) bands (ev): -14.9439 -14.9439 -11.2496 -11.2495 -5.0443 -5.0440 -2.3768 -2.3766 -1.1237 -1.1236 -1.1082 -1.1082 0.5441 0.5442 0.5865 0.5867 2.2804 2.2825 2.3848 2.3848 3.1472 3.1496 3.6975 3.6975 3.7887 3.7896 6.5005 6.5013 7.2282 7.2282 8.8299 8.8311 8.8390 8.8390 k = 0.0122-0.0156-0.0317 ( 2507 PWs) bands (ev): -14.9436 -14.9436 -11.2488 -11.2486 -5.0430 -5.0424 -2.3770 -2.3766 -1.1263 -1.1261 -1.1102 -1.1101 0.5429 0.5430 0.5853 0.5856 2.2786 2.2827 2.3843 2.3844 3.1453 3.1501 3.6918 3.6925 3.7838 3.7853 6.5111 6.5125 7.2341 7.2341 8.8226 8.8249 8.8346 8.8349 k = 0.0183-0.0234-0.0476 ( 2507 PWs) bands (ev): -14.9431 -14.9431 -11.2474 -11.2471 -5.0407 -5.0397 -2.3772 -2.3766 -1.1311 -1.1308 -1.1127 -1.1126 0.5404 0.5410 0.5833 0.5842 2.2761 2.2824 2.3835 2.3838 3.1430 3.1502 3.6819 3.6841 3.7762 3.7782 6.5285 6.5307 7.2440 7.2441 8.8096 8.8128 8.8289 8.8295 k = 0.0244-0.0312-0.0635 ( 2509 PWs) bands (ev): -14.9425 -14.9424 -11.2455 -11.2451 -5.0373 -5.0360 -2.3775 -2.3766 -1.1387 -1.1384 -1.1154 -1.1153 0.5363 0.5377 0.5811 0.5829 2.2729 2.2817 2.3824 2.3830 3.1402 3.1497 3.6676 3.6724 3.7659 3.7695 6.5523 6.5552 7.2581 7.2581 8.7912 8.7952 8.8219 8.8227 k = 0.0304-0.0389-0.0793 ( 2511 PWs) bands (ev): -14.9416 -14.9416 -11.2430 -11.2424 -5.0330 -5.0314 -2.3778 -2.3767 -1.1492 -1.1488 -1.1181 -1.1178 0.5303 0.5327 0.5791 0.5820 2.2691 2.2806 2.3808 2.3821 3.1369 3.1488 3.6487 3.6574 3.7531 3.7597 6.5818 6.5854 7.2764 7.2765 8.7682 8.7730 8.8132 8.8144 k = 0.0365-0.0467-0.0952 ( 2505 PWs) bands (ev): -14.9405 -14.9405 -11.2399 -11.2393 -5.0277 -5.0257 -2.3782 -2.3768 -1.1624 -1.1619 -1.1209 -1.1205 0.5222 0.5258 0.5776 0.5817 2.2646 2.2791 2.3789 2.3811 3.1333 3.1474 3.6256 3.6391 3.7382 3.7491 6.6161 6.6204 7.2990 7.2993 8.7412 8.7467 8.8029 8.8043 k = 0.0426-0.0545-0.1111 ( 2505 PWs) bands (ev): -14.9393 -14.9392 -11.2363 -11.2356 -5.0214 -5.0191 -2.3786 -2.3770 -1.1780 -1.1775 -1.1239 -1.1234 0.5119 0.5166 0.5768 0.5822 2.2594 2.2773 2.3766 2.3800 3.1291 3.1453 3.5986 3.6177 3.7218 3.7378 6.6544 6.6594 7.3263 7.3268 8.7108 8.7170 8.7908 8.7926 k = 0.0487-0.0623-0.1269 ( 2505 PWs) bands (ev): -14.9378 -14.9378 -11.2322 -11.2314 -5.0141 -5.0116 -2.3791 -2.3773 -1.1959 -1.1954 -1.1271 -1.1266 0.4996 0.5054 0.5767 0.5833 2.2535 2.2751 2.3739 2.3788 3.1244 3.1427 3.5684 3.5933 3.7041 3.7255 6.6955 6.7012 7.3584 7.3591 8.6776 8.6845 8.7771 8.7791 k = 0.0548-0.0701-0.1428 ( 2507 PWs) bands (ev): -14.9362 -14.9362 -11.2276 -11.2267 -5.0060 -5.0031 -2.3798 -2.3777 -1.2159 -1.2154 -1.1308 -1.1301 0.4854 0.4922 0.5772 0.5849 2.2470 2.2725 2.3709 2.3776 3.1191 3.1394 3.5357 3.5665 3.6852 3.7124 6.7384 6.7448 7.3954 7.3965 8.6424 8.6499 8.7617 8.7640 k = 0.0609-0.0779-0.1586 ( 2511 PWs) bands (ev): -14.9344 -14.9344 -11.2224 -11.2214 -4.9968 -4.9937 -2.3805 -2.3782 -1.2379 -1.2373 -1.1348 -1.1340 0.4696 0.4773 0.5781 0.5870 2.2398 2.2697 2.3675 2.3764 3.1133 3.1354 3.5011 3.5377 3.6653 3.6982 6.7822 6.7893 7.4376 7.4391 8.6057 8.6138 8.7448 8.7474 k = 0.0670-0.0857-0.1745 ( 2503 PWs) bands (ev): -14.9325 -14.9324 -11.2168 -11.2158 -4.9868 -4.9833 -2.3814 -2.3788 -1.2617 -1.2611 -1.1392 -1.1384 0.4522 0.4608 0.5795 0.5893 2.2321 2.2667 2.3639 2.3751 3.1069 3.1306 3.4652 3.5074 3.6443 3.6830 6.8259 6.8336 7.4848 7.4868 8.5682 8.5770 8.7264 8.7293 k = 0.0731-0.0935-0.1904 ( 2502 PWs) bands (ev): -14.9304 -14.9304 -11.2108 -11.2096 -4.9759 -4.9721 -2.3824 -2.3796 -1.2871 -1.2865 -1.1441 -1.1432 0.4335 0.4429 0.5812 0.5919 2.2239 2.2633 2.3599 2.3739 3.0998 3.1248 3.4286 3.4761 3.6221 3.6666 6.8686 6.8770 7.5370 7.5395 8.5308 8.5401 8.7066 8.7098 k = 0.0792-0.1012-0.2062 ( 2504 PWs) bands (ev): -14.9282 -14.9281 -11.2043 -11.2031 -4.9641 -4.9600 -2.3836 -2.3805 -1.3141 -1.3134 -1.1494 -1.1484 0.4136 0.4237 0.5830 0.5946 2.2153 2.2597 2.3557 2.3726 3.0919 3.1180 3.3917 3.4443 3.5989 3.6492 6.9096 6.9186 7.5939 7.5968 8.4942 8.5041 8.6856 8.6890 k = 0.0852-0.1090-0.2221 ( 2506 PWs) bands (ev): -14.9258 -14.9258 -11.1975 -11.1962 -4.9515 -4.9471 -2.3850 -2.3817 -1.3423 -1.3416 -1.1552 -1.1542 0.3927 0.4034 0.5849 0.5973 2.2063 2.2559 2.3513 2.3713 3.0832 3.1099 3.3552 3.4124 3.5746 3.6306 6.9485 6.9581 7.6546 7.6581 8.4593 8.4698 8.6635 8.6670 k = 0.0913-0.1168-0.2380 ( 2512 PWs) bands (ev): -14.9234 -14.9233 -11.1903 -11.1889 -4.9380 -4.9333 -2.3866 -2.3830 -1.3717 -1.3710 -1.1615 -1.1604 0.3708 0.3822 0.5869 0.6000 2.1971 2.2519 2.3466 2.3700 3.0734 3.1004 3.3196 3.3806 3.5493 3.6111 6.9848 6.9950 7.7183 7.7223 8.4273 8.4384 8.6404 8.6441 k = 0.0974-0.1246-0.2538 ( 2506 PWs) bands (ev): -14.9207 -14.9207 -11.1827 -11.1812 -4.9237 -4.9187 -2.3885 -2.3845 -1.4020 -1.4013 -1.1683 -1.1671 0.3483 0.3603 0.5889 0.6027 2.1877 2.2479 2.3418 2.3688 3.0621 3.0894 3.2855 3.3496 3.5232 3.5906 7.0183 7.0290 7.7835 7.7881 8.3997 8.4114 8.6165 8.6203 k = 0.1035-0.1324-0.2697 ( 2508 PWs) bands (ev): -14.9180 -14.9180 -11.1748 -11.1733 -4.9087 -4.9034 -2.3906 -2.3864 -1.4331 -1.4324 -1.1756 -1.1744 0.3251 0.3377 0.5907 0.6052 2.1783 2.2436 2.3368 2.3675 3.0488 3.0766 3.2534 3.3194 3.4962 3.5693 7.0485 7.0597 7.8482 7.8532 8.3787 8.3909 8.5919 8.5959 k = 0.1096-0.1402-0.2856 ( 2500 PWs) bands (ev): -14.9152 -14.9152 -11.1666 -11.1650 -4.8929 -4.8873 -2.3931 -2.3885 -1.4647 -1.4640 -1.1834 -1.1821 0.3016 0.3147 0.5925 0.6076 2.1690 2.2393 2.3319 2.3663 3.0325 3.0625 3.2240 3.2905 3.4686 3.5472 7.0752 7.0870 7.9093 7.9147 8.3674 8.3798 8.5668 8.5709 k = 0.1157-0.1480-0.3014 ( 2498 PWs) bands (ev): -14.9124 -14.9123 -11.1582 -11.1566 -4.8763 -4.8706 -2.3958 -2.3909 -1.4968 -1.4961 -1.1918 -1.1904 0.2777 0.2914 0.5940 0.6096 2.1597 2.2350 2.3268 2.3651 3.0124 3.0473 3.1975 3.2631 3.4406 3.5244 7.0983 7.1105 7.9629 7.9682 8.3699 8.3820 8.5415 8.5455 k = 0.1218-0.1558-0.3173 ( 2500 PWs) bands (ev): -14.9094 -14.9093 -11.1496 -11.1479 -4.8591 -4.8531 -2.3990 -2.3937 -1.5292 -1.5285 -1.2008 -1.1993 0.2537 0.2679 0.5952 0.6113 2.1506 2.2307 2.3216 2.3640 2.9881 3.0314 3.1737 3.2377 3.4123 3.5011 7.1173 7.1300 8.0050 8.0097 8.3905 8.4017 8.5161 8.5200 k = 0.1279-0.1635-0.3332 ( 2504 PWs) bands (ev): -14.9064 -14.9063 -11.1408 -11.1390 -4.8413 -4.8350 -2.4025 -2.3969 -1.5616 -1.5609 -1.2103 -1.2088 0.2297 0.2444 0.5960 0.6125 2.1418 2.2264 2.3163 2.3629 2.9600 3.0144 3.1523 3.2145 3.3840 3.4773 7.1320 7.1453 8.0338 8.0373 8.4306 8.4404 8.4910 8.4946 k = 0.1340-0.1713-0.3490 ( 2504 PWs) bands (ev): -14.9033 -14.9033 -11.1318 -11.1300 -4.8228 -4.8163 -2.4065 -2.4005 -1.5938 -1.5932 -1.2203 -1.2188 0.2059 0.2211 0.5964 0.6132 2.1334 2.2222 2.3111 2.3621 2.9289 2.9959 3.1328 3.1937 3.3560 3.4532 7.1423 7.1561 8.0513 8.0536 8.4633 8.4688 8.4906 8.4971 k = 0.1400-0.1791-0.3649 ( 2506 PWs) bands (ev): -14.9003 -14.9002 -11.1228 -11.1210 -4.8038 -4.7970 -2.4109 -2.4046 -1.6258 -1.6252 -1.2310 -1.2293 0.1825 0.1981 0.5963 0.6132 2.1255 2.2182 2.3059 2.3614 2.8956 2.9756 3.1148 3.1751 3.3284 3.4289 7.1480 7.1624 8.0617 8.0633 8.4399 8.4441 8.5596 8.5651 k = 0.1461-0.1869-0.3807 ( 2506 PWs) bands (ev): -14.8971 -14.8970 -11.1137 -11.1118 -4.7842 -4.7772 -2.4159 -2.4092 -1.6573 -1.6567 -1.2422 -1.2405 0.1595 0.1756 0.5956 0.6127 2.1180 2.2145 2.3007 2.3609 2.8607 2.9533 3.0980 3.1583 3.3018 3.4044 7.1490 7.1640 8.0689 8.0704 8.4159 8.4200 8.6375 8.6418 k = 0.1522-0.1947-0.3966 ( 2502 PWs) bands (ev): -14.8940 -14.8939 -11.1045 -11.1026 -4.7641 -4.7568 -2.4213 -2.4142 -1.6881 -1.6876 -1.2540 -1.2522 0.1372 0.1537 0.5942 0.6113 2.1111 2.2110 2.2955 2.3608 2.8249 2.9290 3.0823 3.1430 3.2764 3.3800 7.1456 7.1612 8.0756 8.0770 8.3928 8.3968 8.7204 8.7238 k = 0.1583-0.2025-0.4125 ( 2498 PWs) bands (ev): -14.8908 -14.8907 -11.0954 -11.0935 -4.7435 -4.7360 -2.4274 -2.4199 -1.7182 -1.7177 -1.2663 -1.2645 0.1157 0.1326 0.5922 0.6091 2.1048 2.2080 2.2904 2.3610 2.7886 2.9028 3.0676 3.1286 3.2525 3.3558 7.1380 7.1543 8.0830 8.0844 8.3710 8.3750 8.8060 8.8090 k = 0.1644-0.2103-0.4283 ( 2500 PWs) bands (ev): -14.8877 -14.8876 -11.0863 -11.0844 -4.7225 -4.7148 -2.4340 -2.4261 -1.7474 -1.7469 -1.2793 -1.2774 0.0950 0.1123 0.5892 0.6060 2.0989 2.2053 2.2853 2.3616 2.7519 2.8749 3.0536 3.1146 3.2304 3.3317 7.1267 7.1435 8.0912 8.0929 8.3509 8.3552 8.8928 8.8961 k = 0.1705-0.2181-0.4442 ( 2506 PWs) bands (ev): -14.8846 -14.8845 -11.0773 -11.0754 -4.7011 -4.6932 -2.4412 -2.4329 -1.7755 -1.7750 -1.2928 -1.2908 0.0753 0.0931 0.5854 0.6019 2.0935 2.2031 2.2802 2.3626 2.7153 2.8458 3.0400 3.1009 3.2103 3.3080 7.1122 7.1296 8.0996 8.1020 8.3332 8.3382 8.9800 8.9841 k = 0.1766-0.2258-0.4601 ( 2508 PWs) bands (ev): -14.8815 -14.8814 -11.0685 -11.0665 -4.6793 -4.6713 -2.4490 -2.4403 -1.8024 -1.8019 -1.3068 -1.3048 0.0568 0.0750 0.5806 0.5966 2.0885 2.2015 2.2752 2.3643 2.6790 2.8157 3.0264 3.0873 3.1923 3.2847 7.0949 7.1129 8.1069 8.1107 8.3189 8.3250 9.0667 9.0719 k = 0.1827-0.2336-0.4759 ( 2510 PWs) bands (ev): -14.8785 -14.8784 -11.0598 -11.0578 -4.6573 -4.6491 -2.4575 -2.4484 -1.8280 -1.8274 -1.3214 -1.3194 0.0395 0.0581 0.5748 0.5903 2.0840 2.2006 2.2703 2.3666 2.6432 2.7850 3.0123 3.0741 3.1764 3.2620 7.0756 7.0940 8.1118 8.1172 8.3095 8.3170 9.1525 9.1590 k = 0.1888-0.2414-0.4918 ( 2504 PWs) bands (ev): -14.8755 -14.8754 -11.0513 -11.0493 -4.6350 -4.6267 -2.4666 -2.4571 -1.8521 -1.8515 -1.3365 -1.3344 0.0236 0.0426 0.5679 0.5827 2.0796 2.2004 2.2654 2.3696 2.6082 2.7542 2.9975 3.0617 3.1624 3.2401 7.0547 7.0736 8.1128 8.1196 8.3065 8.3152 9.2367 9.2446 k = 0.1948-0.2492-0.5077 ( 2504 PWs) bands (ev): -14.8726 -14.8725 -11.0430 -11.0410 -4.6125 -4.6041 -2.4764 -2.4665 -1.8747 -1.8740 -1.3522 -1.3500 0.0090 0.0284 0.5598 0.5739 2.0753 2.2011 2.2606 2.3733 2.5743 2.7233 2.9816 3.0502 3.1496 3.2193 7.0326 7.0520 8.1090 8.1168 8.3106 8.3200 9.3189 9.3283 k = 0.2009-0.2570-0.5235 ( 2506 PWs) bands (ev): -14.8698 -14.8696 -11.0350 -11.0330 -4.5899 -4.5813 -2.4867 -2.4765 -1.8957 -1.8950 -1.3683 -1.3661 -0.0040 0.0158 0.5505 0.5638 2.0709 2.2027 2.2560 2.3776 2.5416 2.6927 2.9646 3.0398 3.1376 3.1998 7.0100 7.0297 8.1007 8.1088 8.3214 8.3311 9.3986 9.4096 k = 0.2070-0.2648-0.5394 ( 2504 PWs) bands (ev): -14.8670 -14.8669 -11.0272 -11.0252 -4.5671 -4.5584 -2.4977 -2.4871 -1.9151 -1.9142 -1.3849 -1.3826 -0.0155 0.0048 0.5399 0.5523 2.0664 2.2052 2.2515 2.3826 2.5107 2.6628 2.9466 3.0305 3.1257 3.1821 6.9871 7.0072 8.0886 8.0968 8.3374 8.3469 9.4756 9.4881 k = 0.2131-0.2726-0.5553 ( 2504 PWs) bands (ev): -14.8643 -14.8642 -11.0199 -11.0178 -4.5443 -4.5355 -2.5092 -2.4983 -1.9326 -1.9316 -1.4019 -1.3996 -0.0253 -0.0047 0.5281 0.5395 2.0614 2.2087 2.2473 2.3877 2.4821 2.6337 2.9280 3.0220 3.1134 3.1668 6.9643 6.9847 8.0740 8.0819 8.3571 8.3661 9.5495 9.5636 k = 0.2192-0.2804-0.5711 ( 2504 PWs) bands (ev): -14.8617 -14.8616 -11.0128 -11.0108 -4.5214 -4.5126 -2.5213 -2.5100 -1.9483 -1.9473 -1.4193 -1.4170 -0.0335 -0.0124 0.5149 0.5254 2.0559 2.2127 2.2438 2.3916 2.4573 2.6057 2.9088 3.0141 3.1003 3.1540 6.9419 6.9625 8.0576 8.0651 8.3791 8.3877 9.6204 9.6358 k = 0.2253-0.2881-0.5870 ( 2502 PWs) bands (ev): -14.8592 -14.8591 -11.0062 -11.0042 -4.4986 -4.4897 -2.5339 -2.5223 -1.9622 -1.9610 -1.4371 -1.4349 -0.0400 -0.0185 0.5004 0.5099 2.0500 2.2165 2.2418 2.3905 2.4404 2.5789 2.8893 3.0064 3.0864 3.1439 6.9202 6.9410 8.0401 8.0472 8.4024 8.4105 9.6881 9.7048 k = 0.2314-0.2959-0.6029 ( 2508 PWs) bands (ev): -14.8568 -14.8567 -10.9999 -10.9979 -4.4759 -4.4670 -2.5469 -2.5351 -1.9742 -1.9729 -1.4553 -1.4530 -0.0448 -0.0229 0.4846 0.4931 2.0434 2.2184 2.2429 2.3794 2.4365 2.5536 2.8697 2.9986 3.0725 3.1358 6.8995 6.9203 8.0218 8.0285 8.4264 8.4341 9.7528 9.7707 k = 0.2375-0.3037-0.6187 ( 2510 PWs) bands (ev): -14.8546 -14.8544 -10.9941 -10.9921 -4.4534 -4.4444 -2.5603 -2.5483 -1.9842 -1.9828 -1.4738 -1.4715 -0.0479 -0.0255 0.4675 0.4750 2.0363 2.2175 2.2480 2.3617 2.4422 2.5299 2.8501 2.9902 3.0592 3.1294 6.8798 6.9007 8.0031 8.0094 8.4506 8.4578 9.8148 9.8336 k = 0.2436-0.3115-0.6346 ( 2506 PWs) bands (ev): -14.8524 -14.8523 -10.9887 -10.9867 -4.4311 -4.4221 -2.5742 -2.5620 -1.9923 -1.9908 -1.4926 -1.4903 -0.0493 -0.0265 0.4492 0.4557 2.0289 2.2146 2.2561 2.3431 2.4522 2.5079 2.8306 2.9808 3.0474 3.1242 6.8614 6.8823 7.9840 7.9900 8.4746 8.4814 9.8743 9.8940 k = 0.2496-0.3193-0.6504 ( 2506 PWs) bands (ev): -14.8504 -14.8503 -10.9838 -10.9818 -4.4090 -4.4000 -2.5883 -2.5760 -1.9984 -1.9967 -1.5116 -1.5094 -0.0490 -0.0258 0.4297 0.4352 2.0212 2.2109 2.2656 2.3257 2.4642 2.4878 2.8112 2.9701 3.0374 3.1199 6.8445 6.8653 7.9648 7.9704 8.4980 8.5045 9.9317 9.9522 k = 0.2557-0.3271-0.6663 ( 2508 PWs) bands (ev): -14.8485 -14.8484 -10.9793 -10.9773 -4.3872 -4.3783 -2.6027 -2.5903 -2.0025 -2.0007 -1.5308 -1.5286 -0.0471 -0.0234 0.4091 0.4136 2.0133 2.2068 2.2749 2.3111 2.4696 2.4778 2.7921 2.9581 3.0295 3.1163 6.8291 6.8498 7.9455 7.9508 8.5207 8.5269 9.9873 10.0084 k = 0.2618-0.3349-0.6822 ( 2504 PWs) bands (ev): -14.8467 -14.8466 -10.9753 -10.9733 -4.3658 -4.3570 -2.6174 -2.6050 -2.0046 -2.0026 -1.5502 -1.5481 -0.0437 -0.0195 0.3875 0.3912 2.0054 2.2027 2.2791 2.3040 2.4538 2.4925 2.7732 2.9452 3.0234 3.1133 6.8154 6.8359 7.9261 7.9311 8.5425 8.5484 10.0412 10.0629 k = 0.2679-0.3427-0.6980 ( 2504 PWs) bands (ev): -14.8451 -14.8449 -10.9718 -10.9698 -4.3449 -4.3361 -2.6323 -2.6198 -2.0047 -2.0024 -1.5697 -1.5676 -0.0389 -0.0141 0.3651 0.3679 1.9978 2.1985 2.2724 2.3093 2.4405 2.5081 2.7547 2.9318 3.0188 3.1109 6.8035 6.8237 7.9068 7.9115 8.5632 8.5688 10.0937 10.1160 k = 0.2740-0.3504-0.7139 ( 2506 PWs) bands (ev): -14.8435 -14.8434 -10.9688 -10.9667 -4.3244 -4.3157 -2.6473 -2.6349 -2.0027 -2.0003 -1.5893 -1.5873 -0.0327 -0.0073 0.3420 0.3441 1.9905 2.1946 2.2623 2.3189 2.4303 2.5244 2.7367 2.9181 3.0153 3.1089 6.7934 6.8134 7.8875 7.8919 8.5828 8.5882 10.1448 10.1678 k = 0.2801-0.3582-0.7298 ( 2508 PWs) bands (ev): -14.8422 -14.8420 -10.9662 -10.9642 -4.3044 -4.2958 -2.6625 -2.6502 -1.9987 -1.9960 -1.6089 -1.6071 -0.0254 0.0007 0.3182 0.3200 1.9838 2.1910 2.2524 2.3277 2.4243 2.5411 2.7192 2.9046 3.0127 3.1073 6.7853 6.8049 7.8683 7.8724 8.6011 8.6064 10.1945 10.2182 k = 0.2862-0.3660-0.7456 ( 2506 PWs) bands (ev): -14.8409 -14.8408 -10.9642 -10.9621 -4.2850 -4.2765 -2.6779 -2.6657 -1.9926 -1.9897 -1.6285 -1.6268 -0.0172 0.0097 0.2939 0.2962 1.9777 2.1878 2.2436 2.3334 2.4237 2.5580 2.7027 2.8917 3.0108 3.1061 6.7793 6.7984 7.8491 7.8530 8.6181 8.6233 10.2426 10.2671 k = 0.2923-0.3738-0.7615 ( 2510 PWs) bands (ev): -14.8398 -14.8397 -10.9626 -10.9605 -4.2663 -4.2579 -2.6933 -2.6813 -1.9845 -1.9813 -1.6481 -1.6465 -0.0084 0.0194 0.2695 0.2730 1.9725 2.1851 2.2357 2.3350 2.4289 2.5744 2.6873 2.8794 3.0095 3.1053 6.7752 6.7938 7.8300 7.8337 8.6339 8.6389 10.2888 10.3141 k = 0.2984-0.3816-0.7774 ( 2514 PWs) bands (ev): -14.8388 -14.8387 -10.9614 -10.9594 -4.2482 -4.2399 -2.7088 -2.6970 -1.9745 -1.9709 -1.6675 -1.6662 0.0004 0.0292 0.2457 0.2508 1.9681 2.1830 2.2288 2.3332 2.4389 2.5891 2.6743 2.8681 3.0088 3.1049 6.7733 6.7913 7.8110 7.8145 8.6483 8.6531 10.3325 10.3586 k = 0.3044-0.3894-0.7932 ( 2516 PWs) bands (ev): -14.8379 -14.8378 -10.9607 -10.9587 -4.2307 -4.2227 -2.7243 -2.7127 -1.9625 -1.9586 -1.6868 -1.6857 0.0085 0.0384 0.2233 0.2304 1.9648 2.1816 2.2228 2.3291 2.4523 2.5996 2.6661 2.8580 3.0087 3.1049 6.7735 6.7909 7.7921 7.7953 8.6614 8.6661 10.3729 10.3999 k = 0.3105-0.3972-0.8091 ( 2516 PWs) bands (ev): -14.8372 -14.8370 -10.9604 -10.9584 -4.2140 -4.2062 -2.7399 -2.7285 -1.9486 -1.9443 -1.7058 -1.7050 0.0146 0.0455 0.2037 0.2131 1.9625 2.1810 2.2176 2.3240 2.4674 2.6020 2.6664 2.8495 3.0090 3.1054 6.7759 6.7927 7.7733 7.7764 8.6731 8.6778 10.4091 10.4369 k = 0.3166-0.4050-0.8250 ( 2516 PWs) bands (ev): -14.8365 -14.8364 -10.9606 -10.9585 -4.1981 -4.1904 -2.7554 -2.7444 -1.9329 -1.9281 -1.7246 -1.7241 0.0174 0.0485 0.1889 0.2005 1.9612 2.1811 2.2133 2.3186 2.4831 2.5962 2.6751 2.8429 3.0100 3.1065 6.7805 6.7965 7.7546 7.7575 8.6836 8.6882 10.4396 10.4681 k = 0.3227-0.4127-0.8408 ( 2510 PWs) bands (ev): -14.8360 -14.8359 -10.9611 -10.9591 -4.1829 -4.1755 -2.7709 -2.7602 -1.9156 -1.9102 -1.7432 -1.7425 0.0151 0.0450 0.1812 0.1943 1.9610 2.1818 2.2098 2.3131 2.4983 2.5863 2.6880 2.8387 3.0116 3.1082 6.7872 6.8025 7.7361 7.7387 8.6929 8.6974 10.4626 10.4916 k = 0.3288-0.4205-0.8567 ( 2510 PWs) bands (ev): -14.8356 -14.8354 -10.9620 -10.9600 -4.1685 -4.1613 -2.7863 -2.7759 -1.8970 -1.8906 -1.7617 -1.7602 0.0070 0.0342 0.1815 0.1953 1.9618 2.1829 2.2072 2.3077 2.5118 2.5758 2.7018 2.8371 3.0139 3.1105 6.7960 6.8105 7.7176 7.7201 8.7010 8.7054 10.4759 10.5050 k = 0.3349-0.4283-0.8726 ( 2524 PWs) bands (ev): -14.8353 -14.8351 -10.9632 -10.9612 -4.1550 -4.1479 -2.8017 -2.7916 -1.8775 -1.8696 -1.7797 -1.7766 -0.0066 0.0174 0.1885 0.2028 1.9635 2.1839 2.2059 2.3025 2.5213 2.5674 2.7153 2.8385 3.0171 3.1136 6.8069 6.8207 7.6992 7.7016 8.7079 8.7122 10.4772 10.5056 k = 0.3410-0.4361-0.8884 ( 2520 PWs) bands (ev): -14.8351 -14.8349 -10.9648 -10.9628 -4.1422 -4.1354 -2.8169 -2.8071 -1.8586 -1.8475 -1.7970 -1.7905 -0.0241 -0.0032 0.2005 0.2153 1.9664 2.1846 2.2064 2.2976 2.5233 2.5648 2.7281 2.8430 3.0216 3.1177 6.8199 6.8329 7.6809 7.6831 8.7138 8.7180 10.4640 10.4910 k = 0.3471-0.4439-0.9043 ( 2516 PWs) bands (ev): -14.8349 -14.8348 -10.9666 -10.9647 -4.1302 -4.1236 -2.8319 -2.8225 -1.8457 -1.8281 -1.8100 -1.7965 -0.0442 -0.0259 0.2157 0.2312 1.9702 2.1844 2.2089 2.2930 2.5174 2.5682 2.7404 2.8499 3.0274 3.1230 6.8350 6.8471 7.6626 7.6648 8.7187 8.7228 10.4344 10.4591 k = 0.6529-0.2716-0.7969 ( 2516 PWs) bands (ev): -14.8349 -14.8348 -10.9666 -10.9647 -4.1302 -4.1236 -2.8319 -2.8225 -1.8457 -1.8281 -1.8100 -1.7965 -0.0442 -0.0259 0.2157 0.2312 1.9702 2.1844 2.2089 2.2930 2.5174 2.5682 2.7404 2.8499 3.0274 3.1230 6.8350 6.8471 7.6626 7.6648 8.7187 8.7228 10.4344 10.4591 k = 0.6468-0.2539-0.7969 ( 2520 PWs) bands (ev): -14.8349 -14.8348 -10.9687 -10.9668 -4.1189 -4.1126 -2.8468 -2.8378 -1.8475 -1.8352 -1.7947 -1.7860 -0.0660 -0.0498 0.2333 0.2492 1.9748 2.1834 2.2131 2.2886 2.5074 2.5732 2.7525 2.8585 3.0349 3.1295 6.8520 6.8633 7.6444 7.6465 8.7226 8.7266 10.3870 10.4087 k = 0.6407-0.2361-0.7969 ( 2524 PWs) bands (ev): -14.8349 -14.8348 -10.9711 -10.9692 -4.1085 -4.1024 -2.8614 -2.8528 -1.8589 -1.8510 -1.7693 -1.7643 -0.0885 -0.0741 0.2524 0.2687 1.9803 2.1820 2.2187 2.2844 2.4962 2.5772 2.7649 2.8678 3.0445 3.1377 6.8709 6.8814 7.6261 7.6282 8.7257 8.7296 10.3223 10.3406 k = 0.6346-0.2184-0.7969 ( 2524 PWs) bands (ev): -14.8351 -14.8350 -10.9736 -10.9717 -4.0988 -4.0930 -2.8758 -2.8675 -1.8728 -1.8669 -1.7425 -1.7386 -0.1113 -0.0983 0.2726 0.2891 1.9866 2.1805 2.2254 2.2806 2.4847 2.5794 2.7777 2.8768 3.0564 3.1476 6.8916 6.9013 7.6079 7.6100 8.7279 8.7317 10.2419 10.2568 k = 0.6285-0.2006-0.7969 ( 2518 PWs) bands (ev): -14.8352 -14.8351 -10.9763 -10.9745 -4.0898 -4.0843 -2.8898 -2.8820 -1.8873 -1.8825 -1.7146 -1.7110 -0.1340 -0.1222 0.2934 0.3101 1.9937 2.1789 2.2328 2.2772 2.4734 2.5798 2.7908 2.8849 3.0707 3.1596 6.9139 6.9229 7.5896 7.5918 8.7295 8.7331 10.1480 10.1601 k = 0.6223-0.1828-0.7969 ( 2520 PWs) bands (ev): -14.8355 -14.8354 -10.9792 -10.9774 -4.0816 -4.0763 -2.9035 -2.8960 -1.9016 -1.8975 -1.6861 -1.6826 -0.1564 -0.1457 0.3146 0.3313 2.0013 2.1773 2.2404 2.2741 2.4624 2.5787 2.8038 2.8917 3.0875 3.1737 6.9377 6.9460 7.5713 7.5735 8.7303 8.7339 10.0434 10.0535 k = 0.6162-0.1651-0.7969 ( 2520 PWs) bands (ev): -14.8357 -14.8357 -10.9821 -10.9804 -4.0740 -4.0691 -2.9168 -2.9097 -1.9155 -1.9120 -1.6571 -1.6536 -0.1783 -0.1685 0.3360 0.3526 2.0094 2.1757 2.2481 2.2718 2.4519 2.5763 2.8164 2.8972 3.1065 3.1900 6.9629 6.9705 7.5529 7.5552 8.7306 8.7340 9.9308 9.9399 k = 0.6101-0.1473-0.7969 ( 2524 PWs) bands (ev): -14.8361 -14.8360 -10.9851 -10.9834 -4.0671 -4.0625 -2.9296 -2.9230 -1.9290 -1.9259 -1.6279 -1.6243 -0.1995 -0.1905 0.3573 0.3736 2.0180 2.1742 2.2544 2.2712 2.4419 2.5729 2.8282 2.9014 3.1277 3.2086 6.9893 6.9962 7.5344 7.5367 8.7304 8.7336 9.8128 9.8219 k = 0.6040-0.1296-0.7969 ( 2524 PWs) bands (ev): -14.8364 -14.8364 -10.9882 -10.9866 -4.0609 -4.0565 -2.9420 -2.9357 -1.9419 -1.9391 -1.5987 -1.5951 -0.2200 -0.2117 0.3784 0.3944 2.0270 2.1728 2.2572 2.2744 2.4325 2.5688 2.8389 2.9044 3.1508 3.2292 7.0167 7.0230 7.5157 7.5181 8.7296 8.7327 9.6917 9.7015 k = 0.5979-0.1118-0.7969 ( 2520 PWs) bands (ev): -14.8368 -14.8367 -10.9912 -10.9897 -4.0552 -4.0511 -2.9539 -2.9480 -1.9543 -1.9517 -1.5697 -1.5661 -0.2395 -0.2320 0.3991 0.4147 2.0363 2.1716 2.2568 2.2811 2.4240 2.5643 2.8484 2.9064 3.1757 3.2517 7.0449 7.0507 7.4969 7.4994 8.7286 8.7315 9.5698 9.5804 k = 0.5918-0.0941-0.7969 ( 2518 PWs) bands (ev): -14.8372 -14.8371 -10.9943 -10.9928 -4.0501 -4.0463 -2.9652 -2.9597 -1.9659 -1.9636 -1.5411 -1.5375 -0.2582 -0.2513 0.4192 0.4344 2.0458 2.1703 2.2552 2.2887 2.4164 2.5594 2.8566 2.9076 3.2021 3.2756 7.0736 7.0790 7.4779 7.4804 8.7271 8.7299 9.4488 9.4602 k = 0.5856-0.0763-0.7969 ( 2516 PWs) bands (ev): -14.8376 -14.8376 -10.9973 -10.9959 -4.0456 -4.0420 -2.9759 -2.9708 -1.9769 -1.9749 -1.5131 -1.5097 -0.2759 -0.2696 0.4388 0.4534 2.0553 2.1692 2.2534 2.2962 2.4099 2.5543 2.8636 2.9082 3.2298 3.3007 7.1028 7.1077 7.4588 7.4612 8.7254 8.7280 9.3302 9.3423 k = 0.5795-0.0586-0.7969 ( 2510 PWs) bands (ev): -14.8380 -14.8380 -11.0002 -10.9989 -4.0415 -4.0381 -2.9861 -2.9814 -1.9872 -1.9854 -1.4860 -1.4827 -0.2925 -0.2867 0.4575 0.4715 2.0649 2.1681 2.2517 2.3028 2.4049 2.5490 2.8694 2.9083 3.2584 3.3265 7.1320 7.1367 7.4394 7.4418 8.7235 8.7260 9.2153 9.2279 k = 0.5734-0.0408-0.7969 ( 2514 PWs) bands (ev): -14.8385 -14.8384 -11.0030 -11.0018 -4.0378 -4.0348 -2.9956 -2.9912 -1.9968 -1.9952 -1.4599 -1.4567 -0.3080 -0.3028 0.4754 0.4886 2.0742 2.1670 2.2502 2.3080 2.4016 2.5435 2.8741 2.9080 3.2877 3.3526 7.1610 7.1655 7.4199 7.4222 8.7214 8.7237 9.1051 9.1181 k = 0.5673-0.0230-0.7969 ( 2514 PWs) bands (ev): -14.8389 -14.8388 -11.0057 -11.0045 -4.0346 -4.0318 -3.0044 -3.0005 -2.0057 -2.0042 -1.4351 -1.4321 -0.3224 -0.3177 0.4922 0.5046 2.0834 2.1660 2.2490 2.3115 2.4005 2.5379 2.8780 2.9073 3.3173 3.3786 7.1896 7.1940 7.4004 7.4025 8.7192 8.7214 9.0008 9.0139 k = 0.5612-0.0053-0.7969 ( 2520 PWs) bands (ev): -14.8393 -14.8392 -11.0082 -11.0071 -4.0318 -4.0293 -3.0126 -3.0090 -2.0139 -2.0125 -1.4118 -1.4089 -0.3356 -0.3314 0.5079 0.5195 2.0922 2.1650 2.2481 2.3127 2.4016 2.5322 2.8811 2.9065 3.3467 3.4040 7.2175 7.2218 7.3809 7.3829 8.7169 8.7189 8.9031 8.9162 k = 0.5551 0.0125-0.7969 ( 2518 PWs) bands (ev): -14.8397 -14.8396 -11.0105 -11.0096 -4.0293 -4.0271 -3.0200 -3.0168 -2.0212 -2.0200 -1.3900 -1.3874 -0.3476 -0.3439 0.5225 0.5331 2.1007 2.1640 2.2477 2.3121 2.4049 2.5265 2.8837 2.9054 3.3756 3.4286 7.2442 7.2485 7.3618 7.3635 8.7141 8.7162 8.8131 8.8261 k = 0.5489 0.0302-0.7969 ( 2516 PWs) bands (ev): -14.8400 -14.8400 -11.0127 -11.0118 -4.0272 -4.0252 -3.0267 -3.0239 -2.0279 -2.0268 -1.3700 -1.3677 -0.3584 -0.3551 0.5358 0.5454 2.1086 2.1630 2.2478 2.3098 2.4099 2.5206 2.8857 2.9043 3.4036 3.4518 7.2692 7.2740 7.3432 7.3448 8.7085 8.7109 8.7338 8.7468 k = 0.5428 0.0480-0.7969 ( 2512 PWs) bands (ev): -14.8403 -14.8403 -11.0146 -11.0139 -4.0253 -4.0236 -3.0327 -3.0302 -2.0337 -2.0328 -1.3520 -1.3499 -0.3680 -0.3651 0.5478 0.5564 2.1160 2.1619 2.2486 2.3062 2.4161 2.5147 2.8874 2.9031 3.4301 3.4732 7.2908 7.2974 7.3255 7.3287 8.6548 8.6631 8.7137 8.7158 k = 0.5367 0.0657-0.7969 ( 2508 PWs) bands (ev): -14.8406 -14.8406 -11.0163 -11.0157 -4.0238 -4.0223 -3.0378 -3.0357 -2.0388 -2.0380 -1.3361 -1.3342 -0.3763 -0.3738 0.5585 0.5659 2.1228 2.1608 2.2499 2.3019 2.4231 2.5086 2.8888 2.9018 3.4547 3.4923 7.2991 7.3068 7.3206 7.3255 8.5907 8.5993 8.7110 8.7121 k = 0.5306 0.0835-0.7969 ( 2520 PWs) bands (ev): -14.8409 -14.8408 -11.0178 -11.0172 -4.0225 -4.0212 -3.0422 -3.0404 -2.0431 -2.0425 -1.3224 -1.3208 -0.3833 -0.3813 0.5676 0.5738 2.1288 2.1594 2.2518 2.2968 2.4305 2.5023 2.8900 2.9006 3.4769 3.5087 7.2886 7.2919 7.3388 7.3403 8.5356 8.5433 8.7092 8.7100 k = 0.5245 0.1012-0.7969 ( 2524 PWs) bands (ev): -14.8411 -14.8410 -11.0190 -11.0185 -4.0214 -4.0204 -3.0458 -3.0443 -2.0466 -2.0461 -1.3109 -1.3097 -0.3890 -0.3874 0.5752 0.5803 2.1342 2.1580 2.2545 2.2916 2.4381 2.4959 2.8910 2.8993 3.4963 3.5221 7.2762 7.2783 7.3550 7.3562 8.4901 8.4966 8.7078 8.7084 k = 0.5184 0.1190-0.7969 ( 2526 PWs) bands (ev): -14.8412 -14.8412 -11.0199 -11.0196 -4.0206 -4.0198 -3.0485 -3.0474 -2.0493 -2.0490 -1.3019 -1.3010 -0.3934 -0.3922 0.5814 0.5852 2.1389 2.1563 2.2577 2.2862 2.4458 2.4892 2.8920 2.8981 3.5127 3.5322 7.2657 7.2671 7.3683 7.3693 8.4547 8.4596 8.7067 8.7072 k = 0.5122 0.1368-0.7969 ( 2530 PWs) bands (ev): -14.8414 -14.8414 -11.0206 -11.0203 -4.0199 -4.0194 -3.0504 -3.0497 -2.0513 -2.0510 -1.2954 -1.2948 -0.3965 -0.3957 0.5860 0.5885 2.1430 2.1544 2.2615 2.2808 2.4534 2.4824 2.8929 2.8970 3.5256 3.5387 7.2578 7.2587 7.3782 7.3789 8.4294 8.4328 8.7059 8.7062 k = 0.5061 0.1545-0.7969 ( 2532 PWs) bands (ev): -14.8414 -14.8414 -11.0209 -11.0208 -4.0195 -4.0193 -3.0515 -3.0511 -2.0524 -2.0523 -1.2914 -1.2911 -0.3983 -0.3979 0.5890 0.5903 2.1466 2.1522 2.2658 2.2756 2.4609 2.4755 2.8939 2.8959 3.5347 3.5413 7.2530 7.2534 7.3843 7.3847 8.4145 8.4163 8.7055 8.7056 k = 0.5000 0.1723-0.7969 ( 2536 PWs) bands (ev): -14.8415 -14.8415 -11.0210 -11.0210 -4.0193 -4.0193 -3.0517 -3.0517 -2.0527 -2.0527 -1.2900 -1.2900 -0.3988 -0.3988 0.5904 0.5904 2.1496 2.1496 2.2705 2.2705 2.4682 2.4682 2.8949 2.8949 3.5400 3.5400 7.2515 7.2515 7.3865 7.3865 8.4101 8.4101 8.7054 8.7054 k = 0.5000 0.1723-0.7969 ( 2536 PWs) bands (ev): -14.8415 -14.8415 -11.0210 -11.0210 -4.0193 -4.0193 -3.0517 -3.0517 -2.0527 -2.0527 -1.2900 -1.2900 -0.3988 -0.3988 0.5904 0.5904 2.1496 2.1496 2.2705 2.2705 2.4682 2.4682 2.8949 2.8949 3.5400 3.5400 7.2515 7.2515 7.3865 7.3865 8.4101 8.4101 8.7054 8.7054 k = 0.5139 0.1771-0.7872 ( 2532 PWs) bands (ev): -14.8415 -14.8415 -11.0211 -11.0210 -4.0204 -4.0193 -3.0516 -3.0500 -2.0540 -2.0537 -1.2900 -1.2898 -0.3986 -0.3968 0.5902 0.5910 2.1493 2.1502 2.2688 2.2727 2.4675 2.4697 2.8918 2.8984 3.5381 3.5392 7.2460 7.2488 7.3887 7.3893 8.4091 8.4098 8.7092 8.7099 k = 0.5278 0.1818-0.7774 ( 2530 PWs) bands (ev): -14.8415 -14.8415 -11.0211 -11.0211 -4.0224 -4.0202 -3.0496 -3.0464 -2.0574 -2.0567 -1.2899 -1.2895 -0.3963 -0.3928 0.5903 0.5919 2.1492 2.1510 2.2676 2.2752 2.4673 2.4718 2.8891 2.9023 3.5335 3.5357 7.2325 7.2381 7.3959 7.3969 8.4070 8.4084 8.7209 8.7223 k = 0.5417 0.1866-0.7677 ( 2529 PWs) bands (ev): -14.8416 -14.8416 -11.0213 -11.0212 -4.0254 -4.0222 -3.0457 -3.0411 -2.0628 -2.0618 -1.2896 -1.2891 -0.3921 -0.3868 0.5908 0.5932 2.1492 2.1522 2.2667 2.2782 2.4677 2.4746 2.8869 2.9066 3.5262 3.5295 7.2117 7.2198 7.4081 7.4095 8.4044 8.4063 8.7392 8.7411 k = 0.5556 0.1914-0.7579 ( 2526 PWs) bands (ev): -14.8418 -14.8417 -11.0214 -11.0213 -4.0294 -4.0252 -3.0402 -3.0340 -2.0699 -2.0687 -1.2892 -1.2885 -0.3859 -0.3789 0.5917 0.5948 2.1494 2.1537 2.2663 2.2816 2.4687 2.4782 2.8851 2.9111 3.5164 3.5207 7.1845 7.1948 7.4250 7.4268 8.4020 8.4042 8.7621 8.7647 k = 0.5695 0.1962-0.7481 ( 2527 PWs) bands (ev): -14.8419 -14.8418 -11.0216 -11.0215 -4.0343 -4.0292 -3.0330 -3.0255 -2.0786 -2.0772 -1.2887 -1.2878 -0.3779 -0.3694 0.5929 0.5968 2.1495 2.1554 2.2663 2.2853 2.4703 2.4824 2.8839 2.9162 3.5041 3.5095 7.1519 7.1642 7.4467 7.4488 8.4002 8.4027 8.7878 8.7909 k = 0.5834 0.2010-0.7384 ( 2528 PWs) bands (ev): -14.8421 -14.8420 -11.0218 -11.0217 -4.0401 -4.0341 -3.0244 -3.0156 -2.0885 -2.0869 -1.2881 -1.2870 -0.3685 -0.3585 0.5945 0.5990 2.1496 2.1574 2.2666 2.2893 2.4724 2.4874 2.8834 2.9215 3.4896 3.4959 7.1150 7.1292 7.4728 7.4752 8.3993 8.4020 8.8143 8.8178 k = 0.5973 0.2058-0.7286 ( 2527 PWs) bands (ev): -14.8424 -14.8423 -11.0221 -11.0219 -4.0466 -4.0400 -3.0146 -3.0045 -2.0992 -2.0976 -1.2873 -1.2861 -0.3577 -0.3464 0.5964 0.6016 2.1495 2.1595 2.2672 2.2934 2.4751 2.4932 2.8835 2.9272 3.4729 3.4802 7.0751 7.0908 7.5032 7.5059 8.3996 8.4023 8.8396 8.8435 k = 0.6112 0.2106-0.7189 ( 2525 PWs) bands (ev): -14.8426 -14.8425 -11.0224 -11.0221 -4.0540 -4.0468 -3.0037 -2.9925 -2.1103 -2.1087 -1.2864 -1.2851 -0.3458 -0.3334 0.5986 0.6045 2.1493 2.1619 2.2682 2.2977 2.4785 2.4998 2.8843 2.9333 3.4544 3.4626 7.0333 7.0503 7.5376 7.5406 8.4010 8.4037 8.8622 8.8663 k = 0.6251 0.2154-0.7091 ( 2515 PWs) bands (ev): -14.8429 -14.8428 -11.0227 -11.0224 -4.0622 -4.0545 -2.9920 -2.9798 -2.1214 -2.1199 -1.2855 -1.2839 -0.3331 -0.3196 0.6011 0.6077 2.1488 2.1643 2.2695 2.3021 2.4824 2.5072 2.8859 2.9396 3.4342 3.4432 6.9905 7.0086 7.5757 7.5789 8.4034 8.4061 8.8804 8.8847 k = 0.6390 0.2202-0.6994 ( 2518 PWs) bands (ev): -14.8433 -14.8431 -11.0230 -11.0227 -4.0712 -4.0632 -2.9797 -2.9667 -2.1321 -2.1307 -1.2844 -1.2827 -0.3198 -0.3055 0.6040 0.6110 2.1480 2.1667 2.2711 2.3064 2.4868 2.5152 2.8883 2.9462 3.4126 3.4223 6.9477 6.9667 7.6172 7.6206 8.4068 8.4093 8.8930 8.8974 k = 0.6529 0.2250-0.6896 ( 2523 PWs) bands (ev): -14.8437 -14.8435 -11.0233 -11.0230 -4.0809 -4.0727 -2.9671 -2.9534 -2.1419 -2.1407 -1.2832 -1.2814 -0.3062 -0.2911 0.6070 0.6146 2.1468 2.1688 2.2730 2.3106 2.4918 2.5240 2.8915 2.9530 3.3897 3.4000 6.9056 6.9254 7.6618 7.6654 8.4110 8.4134 8.8989 8.9034 k = 0.6529 0.2250-0.6896 ( 2523 PWs) bands (ev): -14.8437 -14.8435 -11.0233 -11.0230 -4.0809 -4.0727 -2.9671 -2.9534 -2.1419 -2.1407 -1.2832 -1.2814 -0.3062 -0.2911 0.6070 0.6146 2.1468 2.1688 2.2730 2.3106 2.4918 2.5240 2.8915 2.9530 3.3897 3.4000 6.9056 6.9254 7.6618 7.6654 8.4110 8.4134 8.8989 8.9034 k = 0.6495 0.2238-0.6715 ( 2519 PWs) bands (ev): -14.8441 -14.8440 -11.0279 -11.0278 -4.0677 -4.0597 -2.9836 -2.9701 -2.1369 -2.1355 -1.2811 -1.2793 -0.2963 -0.2809 0.6047 0.6112 2.1424 2.1712 2.2710 2.3127 2.5038 2.5434 2.8921 2.9535 3.4012 3.4083 6.8982 6.9178 7.6622 7.6657 8.4228 8.4244 8.9084 8.9140 k = 0.6460 0.2226-0.6534 ( 2513 PWs) bands (ev): -14.8447 -14.8446 -11.0333 -11.0332 -4.0556 -4.0479 -2.9998 -2.9865 -2.1299 -2.1283 -1.2786 -1.2767 -0.2848 -0.2692 0.6021 0.6076 2.1383 2.1724 2.2695 2.3141 2.5180 2.5646 2.8934 2.9546 3.4144 3.4184 6.8925 6.9121 7.6633 7.6667 8.4345 8.4353 8.9171 8.9239 k = 0.6425 0.2214-0.6353 ( 2511 PWs) bands (ev): -14.8455 -14.8453 -11.0393 -11.0393 -4.0448 -4.0374 -3.0155 -3.0025 -2.1208 -2.1191 -1.2758 -1.2738 -0.2720 -0.2561 0.5994 0.6039 2.1346 2.1727 2.2684 2.3148 2.5343 2.5874 2.8953 2.9563 3.4292 3.4302 6.8886 6.9080 7.6650 7.6685 8.4460 8.4461 8.9252 8.9330 k = 0.6390 0.2202-0.6172 ( 2509 PWs) bands (ev): -14.8464 -14.8463 -11.0460 -11.0459 -4.0352 -4.0282 -3.0307 -3.0181 -2.1096 -2.1077 -1.2725 -1.2706 -0.2577 -0.2417 0.5965 0.5999 2.1314 2.1723 2.2672 2.3148 2.5529 2.6117 2.8980 2.9586 3.4438 3.4456 6.8865 6.9058 7.6675 7.6709 8.4564 8.4570 8.9326 8.9415 k = 0.6356 0.2190-0.5990 ( 2512 PWs) bands (ev): -14.8475 -14.8474 -11.0533 -11.0531 -4.0269 -4.0203 -3.0455 -3.0332 -2.0963 -2.0942 -1.2690 -1.2670 -0.2421 -0.2259 0.5934 0.5959 2.1285 2.1713 2.2659 2.3141 2.5734 2.6372 2.9016 2.9617 3.4590 3.4635 6.8863 6.9054 7.6706 7.6739 8.4662 8.4674 8.9396 8.9493 k = 0.6321 0.2178-0.5809 ( 2516 PWs) bands (ev): -14.8487 -14.8486 -11.0612 -11.0609 -4.0200 -4.0137 -3.0597 -3.0478 -2.0810 -2.0787 -1.2651 -1.2631 -0.2253 -0.2090 0.5902 0.5918 2.1261 2.1701 2.2644 2.3129 2.5958 2.6636 2.9064 2.9655 3.4758 3.4828 6.8880 6.9068 7.6742 7.6775 8.4751 8.4769 8.9460 8.9566 k = 0.6286 0.2166-0.5628 ( 2515 PWs) bands (ev): -14.8501 -14.8500 -11.0695 -11.0692 -4.0144 -4.0085 -3.0733 -3.0619 -2.0635 -2.0611 -1.2609 -1.2588 -0.2074 -0.1910 0.5867 0.5875 2.1242 2.1688 2.2626 2.3113 2.6198 2.6904 2.9126 2.9705 3.4941 3.5034 6.8917 6.9102 7.6785 7.6817 8.4829 8.4852 8.9520 8.9634 k = 0.6251 0.2154-0.5447 ( 2519 PWs) bands (ev): -14.8517 -14.8515 -11.0784 -11.0781 -4.0101 -4.0047 -3.0863 -3.0753 -2.0441 -2.0415 -1.2565 -1.2543 -0.1884 -0.1719 0.5831 0.5832 2.1227 2.1674 2.2604 2.3091 2.6449 2.7172 2.9208 2.9767 3.5137 3.5252 6.8973 6.9154 7.6833 7.6865 8.4893 8.4921 8.9576 8.9697 k = 0.6217 0.2142-0.5266 ( 2519 PWs) bands (ev): -14.8533 -14.8532 -11.0878 -11.0873 -4.0072 -4.0022 -3.0987 -3.0882 -2.0227 -2.0199 -1.2517 -1.2495 -0.1685 -0.1519 0.5787 0.5795 2.1217 2.1662 2.2580 2.3067 2.6708 2.7431 2.9316 2.9845 3.5347 3.5481 6.9048 6.9226 7.6886 7.6918 8.4940 8.4970 8.9628 8.9756 k = 0.6182 0.2130-0.5085 ( 2519 PWs) bands (ev): -14.8551 -14.8549 -11.0975 -11.0970 -4.0055 -4.0010 -3.1104 -3.1004 -1.9994 -1.9965 -1.2467 -1.2445 -0.1476 -0.1310 0.5741 0.5756 2.1212 2.1652 2.2554 2.3039 2.6969 2.7671 2.9459 2.9942 3.5570 3.5721 6.9142 6.9317 7.6944 7.6976 8.4965 8.4998 8.9676 8.9809 k = 0.6147 0.2118-0.4904 ( 2522 PWs) bands (ev): -14.8570 -14.8568 -11.1076 -11.1071 -4.0052 -4.0011 -3.1215 -3.1121 -1.9743 -1.9712 -1.2414 -1.2392 -0.1260 -0.1094 0.5696 0.5717 2.1211 2.1643 2.2526 2.3008 2.7224 2.7884 2.9645 3.0064 3.5803 3.5969 6.9256 6.9427 7.7007 7.7038 8.4966 8.5001 8.9718 8.9855 k = 0.6112 0.2106-0.4723 ( 2516 PWs) bands (ev): -14.8589 -14.8588 -11.1181 -11.1175 -4.0060 -4.0024 -3.1320 -3.1231 -1.9474 -1.9442 -1.2359 -1.2337 -0.1036 -0.0871 0.5649 0.5677 2.1215 2.1638 2.2497 2.2976 2.7468 2.8064 2.9880 3.0216 3.6047 3.6226 6.9390 6.9556 7.7074 7.7104 8.4940 8.4974 8.9752 8.9893 k = 0.6077 0.2094-0.4541 ( 2510 PWs) bands (ev): -14.8610 -14.8609 -11.1288 -11.1282 -4.0080 -4.0048 -3.1419 -3.1335 -1.9190 -1.9156 -1.2303 -1.2280 -0.0806 -0.0642 0.5603 0.5636 2.1224 2.1635 2.2468 2.2943 2.7694 2.8209 3.0163 3.0404 3.6301 3.6491 6.9541 6.9703 7.7144 7.7174 8.4880 8.4914 8.9777 8.9920 k = 0.6043 0.2082-0.4360 ( 2511 PWs) bands (ev): -14.8631 -14.8630 -11.1398 -11.1391 -4.0110 -4.0083 -3.1512 -3.1433 -1.8890 -1.8856 -1.2244 -1.2221 -0.0571 -0.0408 0.5556 0.5594 2.1235 2.1634 2.2439 2.2908 2.7895 2.8322 3.0490 3.0632 3.6562 3.6762 6.9712 6.9869 7.7218 7.7248 8.4785 8.4816 8.9787 8.9933 k = 0.6008 0.2070-0.4179 ( 2519 PWs) bands (ev): -14.8654 -14.8652 -11.1510 -11.1503 -4.0151 -4.0128 -3.1599 -3.1526 -1.8577 -1.8542 -1.2184 -1.2161 -0.0332 -0.0170 0.5509 0.5551 2.1250 2.1635 2.2409 2.2872 2.8069 2.8411 3.0853 3.0901 3.6830 3.7038 6.9900 7.0052 7.7294 7.7324 8.4649 8.4677 8.9780 8.9927 k = 0.5973 0.2058-0.3998 ( 2516 PWs) bands (ev): -14.8676 -14.8675 -11.1623 -11.1615 -4.0200 -4.0181 -3.1681 -3.1612 -1.8252 -1.8215 -1.2122 -1.2099 -0.0089 0.0071 0.5462 0.5508 2.1269 2.1639 2.2382 2.2836 2.8215 2.8481 3.1212 3.1247 3.7104 3.7318 7.0105 7.0252 7.7373 7.7403 8.4469 8.4491 8.9752 8.9900 k = 0.5938 0.2046-0.3817 ( 2512 PWs) bands (ev): -14.8700 -14.8699 -11.1737 -11.1729 -4.0258 -4.0242 -3.1757 -3.1693 -1.7915 -1.7878 -1.2060 -1.2037 0.0156 0.0315 0.5416 0.5466 2.1291 2.1646 2.2357 2.2801 2.8335 2.8538 3.1561 3.1664 3.7384 3.7603 7.0325 7.0469 7.7454 7.7483 8.4239 8.4255 8.9700 8.9849 k = 0.5904 0.2034-0.3636 ( 2511 PWs) bands (ev): -14.8723 -14.8722 -11.1852 -11.1844 -4.0323 -4.0310 -3.1829 -3.1769 -1.7570 -1.7532 -1.1996 -1.1973 0.0404 0.0560 0.5370 0.5422 2.1317 2.1654 2.2332 2.2766 2.8433 2.8584 3.1944 3.2101 3.7667 3.7889 7.0561 7.0699 7.7537 7.7566 8.3954 8.3964 8.9622 8.9770 k = 0.5869 0.2022-0.3455 ( 2511 PWs) bands (ev): -14.8747 -14.8746 -11.1966 -11.1958 -4.0393 -4.0384 -3.1896 -3.1841 -1.7217 -1.7179 -1.1932 -1.1910 0.0652 0.0806 0.5324 0.5379 2.1345 2.1664 2.2310 2.2731 2.8511 2.8622 3.2356 3.2555 3.7954 3.8177 7.0810 7.0943 7.7621 7.7649 8.3612 8.3614 8.9517 8.9665 k = 0.5834 0.2010-0.3274 ( 2515 PWs) bands (ev): -14.8772 -14.8771 -11.2081 -11.2073 -4.0469 -4.0463 -3.1958 -3.1907 -1.6858 -1.6819 -1.1868 -1.1846 0.0900 0.1051 0.5279 0.5336 2.1375 2.1676 2.2290 2.2697 2.8574 2.8653 3.2793 3.3022 3.8242 3.8466 7.1069 7.1199 7.7705 7.7733 8.3202 8.3210 8.9388 8.9533 k = 0.5799 0.1998-0.3092 ( 2509 PWs) bands (ev): -14.8796 -14.8795 -11.2194 -11.2186 -4.0549 -4.0546 -3.2016 -3.1969 -1.6495 -1.6456 -1.1804 -1.1781 0.1147 0.1295 0.5235 0.5294 2.1408 2.1689 2.2274 2.2664 2.8625 2.8680 3.3250 3.3502 3.8532 3.8755 7.1337 7.1462 7.7790 7.7817 8.2727 8.2745 8.9237 8.9378 k = 0.5765 0.1986-0.2911 ( 2516 PWs) bands (ev): -14.8820 -14.8819 -11.2307 -11.2298 -4.0632 -4.0631 -3.2071 -3.2028 -1.6129 -1.6090 -1.1740 -1.1718 0.1392 0.1536 0.5192 0.5251 2.1442 2.1703 2.2258 2.2632 2.8665 2.8702 3.3725 3.3992 3.8821 3.9041 7.1611 7.1732 7.7874 7.7901 8.2191 8.2219 8.9069 8.9206 k = 0.5730 0.1974-0.2730 ( 2513 PWs) bands (ev): -14.8844 -14.8843 -11.2417 -11.2409 -4.0719 -4.0718 -3.2121 -3.2082 -1.5762 -1.5723 -1.1676 -1.1654 0.1634 0.1775 0.5150 0.5210 2.1478 2.1719 2.2246 2.2601 2.8697 2.8721 3.4215 3.4490 3.9108 3.9326 7.1886 7.2003 7.7957 7.7984 8.1599 8.1639 8.8889 8.9019 k = 0.5695 0.1962-0.2549 ( 2513 PWs) bands (ev): -14.8868 -14.8867 -11.2526 -11.2517 -4.0808 -4.0805 -3.2169 -3.2133 -1.5397 -1.5358 -1.1613 -1.1592 0.1873 0.2009 0.5108 0.5169 2.1515 2.1735 2.2236 2.2572 2.8722 2.8736 3.4717 3.4996 3.9394 3.9607 7.2155 7.2269 7.8039 7.8066 8.0962 8.1012 8.8701 8.8824 k = 0.5660 0.1950-0.2368 ( 2508 PWs) bands (ev): -14.8891 -14.8890 -11.2631 -11.2623 -4.0897 -4.0893 -3.2213 -3.2180 -1.5034 -1.4996 -1.1552 -1.1531 0.2108 0.2239 0.5069 0.5129 2.1554 2.1751 2.2230 2.2544 2.8743 2.8749 3.5229 3.5509 3.9676 3.9883 7.2412 7.2522 7.8119 7.8147 8.0293 8.0352 8.8510 8.8625 k = 0.5626 0.1938-0.2187 ( 2505 PWs) bands (ev): -14.8914 -14.8913 -11.2734 -11.2726 -4.0985 -4.0980 -3.2254 -3.2224 -1.4676 -1.4638 -1.1491 -1.1471 0.2337 0.2464 0.5030 0.5090 2.1593 2.1768 2.2226 2.2517 2.8758 2.8759 3.5749 3.6025 3.9953 4.0154 7.2642 7.2749 7.8195 7.8224 7.9613 7.9679 8.8317 8.8425 k = 0.5591 0.1926-0.2006 ( 2508 PWs) bands (ev): -14.8936 -14.8935 -11.2834 -11.2826 -4.1073 -4.1067 -3.2293 -3.2265 -1.4324 -1.4288 -1.1432 -1.1412 0.2560 0.2681 0.4993 0.5052 2.1632 2.1784 2.2223 2.2491 2.8767 2.8770 3.6274 3.6545 4.0224 4.0419 7.2829 7.2932 7.8262 7.8298 7.8953 7.9021 8.8126 8.8225 k = 0.5556 0.1914-0.1825 ( 2506 PWs) bands (ev): -14.8958 -14.8957 -11.2930 -11.2922 -4.1159 -4.1152 -3.2329 -3.2304 -1.3981 -1.3945 -1.1375 -1.1356 0.2775 0.2891 0.4958 0.5016 2.1671 2.1800 2.2223 2.2466 2.8773 2.8778 3.6802 3.7065 4.0489 4.0675 7.2945 7.3041 7.8225 7.8331 7.8446 7.8448 8.7936 8.8028 k = 0.5521 0.1902-0.1643 ( 2498 PWs) bands (ev): -14.8979 -14.8978 -11.3022 -11.3015 -4.1242 -4.1234 -3.2362 -3.2339 -1.3648 -1.3613 -1.1320 -1.1301 0.2984 0.3093 0.4925 0.4982 2.1710 2.1817 2.2226 2.2444 2.8778 2.8784 3.7332 3.7585 4.0746 4.0923 7.2953 7.3038 7.7780 7.7877 7.8443 7.8452 8.7749 8.7833 k = 0.5487 0.1890-0.1462 ( 2502 PWs) bands (ev): -14.8998 -14.8998 -11.3109 -11.3102 -4.1322 -4.1314 -3.2393 -3.2372 -1.3327 -1.3293 -1.1267 -1.1249 0.3183 0.3286 0.4893 0.4948 2.1747 2.1832 2.2229 2.2422 2.8780 2.8787 3.7860 3.8102 4.0994 4.1161 7.2814 7.2883 7.7415 7.7499 7.8504 7.8517 8.7565 8.7641 k = 0.5452 0.1878-0.1281 ( 2493 PWs) bands (ev): -14.9017 -14.9017 -11.3192 -11.3186 -4.1399 -4.1391 -3.2421 -3.2403 -1.3019 -1.2987 -1.1216 -1.1200 0.3372 0.3468 0.4864 0.4918 2.1784 2.1847 2.2235 2.2402 2.8782 2.8788 3.8384 3.8613 4.1232 4.1389 7.2508 7.2556 7.7218 7.7286 7.8565 7.8579 8.7384 8.7452 k = 0.5417 0.1866-0.1100 ( 2497 PWs) bands (ev): -14.9035 -14.9035 -11.3270 -11.3264 -4.1472 -4.1464 -3.2447 -3.2431 -1.2726 -1.2696 -1.1168 -1.1153 0.3551 0.3639 0.4837 0.4889 2.1819 2.1862 2.2241 2.2383 2.8782 2.8788 3.8900 3.9116 4.1459 4.1605 7.2052 7.2079 7.7178 7.7229 7.8625 7.8639 8.7205 8.7266 k = 0.5382 0.1854-0.0919 ( 2499 PWs) bands (ev): -14.9052 -14.9051 -11.3343 -11.3337 -4.1541 -4.1533 -3.2471 -3.2456 -1.2451 -1.2422 -1.1123 -1.1109 0.3719 0.3799 0.4811 0.4862 2.1851 2.1876 2.2248 2.2366 2.8781 2.8787 3.9406 3.9607 4.1674 4.1807 7.1490 7.1499 7.7255 7.7292 7.8681 7.8694 8.7029 8.7083 k = 0.5348 0.1842-0.0738 ( 2501 PWs) bands (ev): -14.9068 -14.9067 -11.3410 -11.3404 -4.1604 -4.1597 -3.2493 -3.2480 -1.2193 -1.2167 -1.1081 -1.1068 0.3875 0.3947 0.4789 0.4838 2.1881 2.1889 2.2255 2.2351 2.8780 2.8785 3.9897 4.0081 4.1876 4.1997 7.0865 7.0869 7.7406 7.7433 7.8734 7.8746 8.6857 8.6905 k = 0.5313 0.1830-0.0557 ( 2500 PWs) bands (ev): -14.9082 -14.9081 -11.3471 -11.3466 -4.1663 -4.1656 -3.2512 -3.2501 -1.1956 -1.1932 -1.1042 -1.1030 0.4018 0.4081 0.4769 0.4816 2.1902 2.1908 2.2263 2.2337 2.8778 2.8783 4.0368 4.0534 4.2065 4.2172 7.0214 7.0228 7.7599 7.7619 7.8783 7.8794 8.6690 8.6732 k = 0.5278 0.1818-0.0376 ( 2502 PWs) bands (ev): -14.9095 -14.9094 -11.3527 -11.3522 -4.1716 -4.1709 -3.2530 -3.2520 -1.1740 -1.1718 -1.1006 -1.0995 0.4147 0.4201 0.4751 0.4797 2.1915 2.1932 2.2270 2.2325 2.8775 2.8780 4.0814 4.0961 4.2240 4.2332 6.9575 6.9594 7.7812 7.7827 7.8828 7.8838 8.6530 8.6565 k = 0.5243 0.1806-0.0194 ( 2502 PWs) bands (ev): -14.9106 -14.9106 -11.3576 -11.3572 -4.1763 -4.1757 -3.2545 -3.2536 -1.1547 -1.1528 -1.0973 -1.0963 0.4262 0.4306 0.4738 0.4782 2.1928 2.1953 2.2276 2.2316 2.8773 2.8777 4.1229 4.1354 4.2402 4.2477 6.8967 6.8990 7.8027 7.8039 7.8870 7.8878 8.6377 8.6407 k = 0.5209 0.1795-0.0013 ( 2498 PWs) bands (ev): -14.9116 -14.9116 -11.3619 -11.3616 -4.1805 -4.1800 -3.2558 -3.2551 -1.1379 -1.1361 -1.0943 -1.0934 0.4362 0.4395 0.4728 0.4771 2.1940 2.1970 2.2282 2.2308 2.8771 2.8774 4.1605 4.1707 4.2550 4.2608 6.8409 6.8433 7.8233 7.8243 7.8910 7.8916 8.6235 8.6259 k = 0.5174 0.1783 0.0168 ( 2500 PWs) bands (ev): -14.9125 -14.9125 -11.3656 -11.3653 -4.1840 -4.1836 -3.2569 -3.2563 -1.1236 -1.1221 -1.0915 -1.0908 0.4445 0.4466 0.4723 0.4765 2.1951 2.1983 2.2287 2.2303 2.8768 2.8771 4.1934 4.2010 4.2687 4.2725 6.7913 6.7935 7.8419 7.8427 7.8949 7.8954 8.6106 8.6126 k = 0.5139 0.1771 0.0349 ( 2496 PWs) bands (ev): -14.9132 -14.9132 -11.3686 -11.3684 -4.1869 -4.1866 -3.2578 -3.2573 -1.1121 -1.1110 -1.0888 -1.0883 0.4508 0.4520 0.4726 0.4765 2.1962 2.1993 2.2291 2.2299 2.8766 2.8768 4.2207 4.2256 4.2812 4.2830 6.7490 6.7510 7.8574 7.8582 7.8989 7.8992 8.5994 8.6009 k = 0.5104 0.1759 0.0530 ( 2492 PWs) bands (ev): -14.9138 -14.9138 -11.3709 -11.3708 -4.1892 -4.1889 -3.2584 -3.2581 -1.1036 -1.1028 -1.0861 -1.0858 0.4551 0.4556 0.4736 0.4770 2.1972 2.1998 2.2294 2.2297 2.8765 2.8766 4.2416 4.2440 4.2925 4.2926 6.7151 6.7168 7.8692 7.8698 7.9031 7.9033 8.5902 8.5914 k = 0.5070 0.1747 0.0711 ( 2490 PWs) bands (ev): -14.9142 -14.9142 -11.3726 -11.3725 -4.1908 -4.1906 -3.2589 -3.2587 -1.0981 -1.0977 -1.0834 -1.0833 0.4576 0.4577 0.4750 0.4775 2.1981 2.2000 2.2295 2.2297 2.8763 2.8764 4.2556 4.2564 4.3008 4.3017 6.6904 6.6915 7.8769 7.8773 7.9074 7.9074 8.5834 8.5842 k = 0.5035 0.1735 0.0892 ( 2486 PWs) bands (ev): -14.9144 -14.9144 -11.3736 -11.3735 -4.1918 -4.1917 -3.2592 -3.2590 -1.0953 -1.0951 -1.0814 -1.0813 0.4588 0.4588 0.4765 0.4778 2.1989 2.1999 2.2297 2.2297 2.8763 2.8763 4.2634 4.2635 4.3069 4.3076 6.6754 6.6760 7.8810 7.8813 7.9106 7.9106 8.5793 8.5797 k = 0.5000 0.1723 0.1073 ( 2482 PWs) bands (ev): -14.9145 -14.9145 -11.3739 -11.3739 -4.1920 -4.1920 -3.2592 -3.2592 -1.0944 -1.0944 -1.0806 -1.0806 0.4592 0.4592 0.4775 0.4775 2.1995 2.1995 2.2297 2.2297 2.8763 2.8763 4.2658 4.2658 4.3094 4.3094 6.6706 6.6706 7.8824 7.8824 7.9118 7.9118 8.5780 8.5780 k = 0.5000-0.6395-0.3985 ( 2504 PWs) bands (ev): -14.8499 -14.8499 -10.9820 -10.9820 -4.3760 -4.3760 -2.7483 -2.7483 -2.0954 -2.0954 -1.2786 -1.2786 -0.1959 -0.1959 0.7207 0.7207 2.1792 2.1792 2.3311 2.3311 2.4893 2.4893 2.8565 2.8565 3.0575 3.0575 6.6520 6.6520 8.0748 8.0748 8.5617 8.5617 8.5746 8.5746 k = 0.5153-0.6309-0.3931 ( 2509 PWs) bands (ev): -14.8499 -14.8499 -10.9822 -10.9822 -4.3754 -4.3747 -2.7488 -2.7476 -2.0966 -2.0965 -1.2788 -1.2785 -0.1969 -0.1953 0.7194 0.7210 2.1789 2.1792 2.3306 2.3314 2.4881 2.4903 2.8557 2.8609 3.0546 3.0601 6.6502 6.6527 8.0782 8.0792 8.5595 8.5596 8.5728 8.5730 k = 0.5306-0.6223-0.3877 ( 2511 PWs) bands (ev): -14.8498 -14.8498 -10.9827 -10.9826 -4.3728 -4.3715 -2.7494 -2.7469 -2.1000 -2.0998 -1.2789 -1.2785 -0.1982 -0.1949 0.7172 0.7205 2.1785 2.1789 2.3299 2.3318 2.4869 2.4910 2.8586 2.8685 3.0514 3.0624 6.6475 6.6524 8.0895 8.0915 8.5508 8.5513 8.5698 8.5704 k = 0.5459-0.6136-0.3824 ( 2507 PWs) bands (ev): -14.8497 -14.8496 -10.9835 -10.9834 -4.3683 -4.3663 -2.7499 -2.7462 -2.1054 -2.1051 -1.2791 -1.2784 -0.1998 -0.1950 0.7141 0.7189 2.1780 2.1783 2.3290 2.3322 2.4859 2.4914 2.8653 2.8790 3.0484 3.0643 6.6441 6.6513 8.1081 8.1111 8.5337 8.5348 8.5677 8.5689 k = 0.5612-0.6050-0.3770 ( 2505 PWs) bands (ev): -14.8495 -14.8494 -10.9846 -10.9844 -4.3619 -4.3592 -2.7506 -2.7457 -2.1126 -2.1123 -1.2793 -1.2784 -0.2018 -0.1954 0.7103 0.7166 2.1774 2.1774 2.3279 2.3326 2.4852 2.4915 2.8755 2.8919 3.0456 3.0660 6.6404 6.6498 8.1334 8.1373 8.5093 8.5108 8.5666 8.5682 k = 0.5765-0.5964-0.3716 ( 2505 PWs) bands (ev): -14.8493 -14.8492 -10.9860 -10.9858 -4.3537 -4.3503 -2.7517 -2.7456 -2.1213 -2.1210 -1.2795 -1.2784 -0.2042 -0.1963 0.7056 0.7133 2.1762 2.1768 2.3263 2.3330 2.4849 2.4913 2.8889 2.9061 3.0438 3.0674 6.6371 6.6485 8.1641 8.1690 8.4782 8.4801 8.5662 8.5683 k = 0.5918-0.5878-0.3663 ( 2510 PWs) bands (ev): -14.8490 -14.8489 -10.9877 -10.9874 -4.3436 -4.3396 -2.7534 -2.7461 -2.1311 -2.1309 -1.2797 -1.2784 -0.2070 -0.1978 0.7003 0.7092 2.1746 2.1762 2.3244 2.3333 2.4853 2.4909 2.9049 2.9206 3.0439 3.0689 6.6347 6.6480 8.1991 8.2049 8.4413 8.4434 8.5670 8.5696 k = 0.6071-0.5792-0.3609 ( 2510 PWs) bands (ev): -14.8487 -14.8486 -10.9896 -10.9893 -4.3318 -4.3272 -2.7560 -2.7475 -2.1416 -2.1414 -1.2800 -1.2785 -0.2103 -0.1998 0.6944 0.7043 2.1727 2.1757 2.3221 2.3336 2.4862 2.4903 2.9230 2.9336 3.0474 3.0710 6.6338 6.6488 8.2366 8.2433 8.3990 8.4013 8.5698 8.5729 k = 0.6223-0.5706-0.3555 ( 2511 PWs) bands (ev): -14.8483 -14.8482 -10.9917 -10.9914 -4.3183 -4.3131 -2.7599 -2.7502 -2.1521 -2.1521 -1.2802 -1.2786 -0.2141 -0.2025 0.6880 0.6988 2.1707 2.1752 2.3193 2.3336 2.4878 2.4898 2.9419 2.9431 3.0562 3.0744 6.6350 6.6514 8.2741 8.2818 8.3524 8.3547 8.5759 8.5795 k = 0.6376-0.5620-0.3502 ( 2505 PWs) bands (ev): -14.8480 -14.8478 -10.9940 -10.9937 -4.3033 -4.2975 -2.7654 -2.7546 -2.1623 -2.1622 -1.2805 -1.2787 -0.2185 -0.2059 0.6812 0.6928 2.1685 2.1749 2.3163 2.3335 2.4893 2.4901 2.9479 2.9601 3.0712 3.0804 6.6388 6.6565 8.2955 8.3019 8.3158 8.3202 8.5870 8.5910 k = 0.6529-0.5534-0.3448 ( 2509 PWs) bands (ev): -14.8475 -14.8474 -10.9965 -10.9961 -4.2868 -4.2805 -2.7730 -2.7610 -2.1714 -2.1712 -1.2808 -1.2789 -0.2236 -0.2101 0.6741 0.6862 2.1662 2.1744 2.3129 2.3330 2.4889 2.4929 2.9482 2.9753 3.0909 3.0920 6.6456 6.6644 8.2450 8.2490 8.3429 8.3502 8.6051 8.6090 k = 0.6682-0.5447-0.3394 ( 2509 PWs) bands (ev): -14.8471 -14.8470 -10.9991 -10.9987 -4.2689 -4.2621 -2.7828 -2.7699 -2.1790 -2.1786 -1.2811 -1.2791 -0.2293 -0.2150 0.6668 0.6792 2.1639 2.1741 2.3093 2.3321 2.4886 2.4962 2.9453 2.9857 3.1073 3.1172 6.6557 6.6754 8.1882 8.1921 8.3669 8.3742 8.6312 8.6346 k = 0.6835-0.5361-0.3341 ( 2515 PWs) bands (ev): -14.8467 -14.8465 -11.0019 -11.0014 -4.2499 -4.2427 -2.7951 -2.7815 -2.1845 -2.1840 -1.2813 -1.2793 -0.2357 -0.2208 0.6594 0.6719 2.1616 2.1737 2.3054 2.3308 2.4884 2.4999 2.9403 2.9908 3.1299 3.1455 6.6695 6.6898 8.1292 8.1331 8.3839 8.3906 8.6647 8.6673 k = 0.6988-0.5275-0.3287 ( 2516 PWs) bands (ev): -14.8462 -14.8461 -11.0047 -11.0042 -4.2299 -4.2222 -2.8101 -2.7958 -2.1875 -2.1871 -1.2816 -1.2795 -0.2428 -0.2274 0.6520 0.6645 2.1594 2.1733 2.3014 2.3292 2.4885 2.5037 2.9342 2.9918 3.1572 3.1759 6.6869 6.7077 8.0688 8.0728 8.3948 8.4007 8.7033 8.7049 k = 0.7141-0.5189-0.3233 ( 2521 PWs) bands (ev): -14.8458 -14.8457 -11.0075 -11.0070 -4.2090 -4.2010 -2.8277 -2.8129 -2.1879 -2.1875 -1.2819 -1.2797 -0.2505 -0.2347 0.6446 0.6569 2.1572 2.1728 2.2972 2.3273 2.4886 2.5076 2.9273 2.9898 3.1879 3.2076 6.7081 6.7293 8.0076 8.0117 8.4012 8.4063 8.7441 8.7446 k = 0.7294-0.5103-0.3180 ( 2521 PWs) bands (ev): -14.8454 -14.8452 -11.0103 -11.0099 -4.1875 -4.1792 -2.8477 -2.8327 -2.1856 -2.1854 -1.2821 -1.2800 -0.2588 -0.2428 0.6375 0.6494 2.1552 2.1723 2.2931 2.3250 2.4890 2.5114 2.9204 2.9859 3.2206 3.2402 6.7330 6.7544 7.9465 7.9506 8.4046 8.4092 8.7837 8.7841 k = 0.7447-0.5017-0.3126 ( 2523 PWs) bands (ev): -14.8450 -14.8448 -11.0131 -11.0127 -4.1656 -4.1571 -2.8697 -2.8546 -2.1807 -2.1806 -1.2824 -1.2803 -0.2677 -0.2516 0.6306 0.6419 2.1532 2.1717 2.2889 2.3225 2.4894 2.5150 2.9135 2.9806 3.2545 3.2731 6.7615 6.7829 7.8859 7.8900 8.4065 8.4104 8.8197 8.8210 k = 0.7600-0.4931-0.3072 ( 2521 PWs) bands (ev): -14.8446 -14.8444 -11.0158 -11.0154 -4.1437 -4.1350 -2.8933 -2.8783 -2.1737 -2.1734 -1.2826 -1.2806 -0.2769 -0.2609 0.6240 0.6346 2.1514 2.1710 2.2848 2.3197 2.4900 2.5181 2.9070 2.9743 3.2889 3.3059 6.7934 6.8146 7.8266 7.8307 8.4075 8.4110 8.8507 8.8528 k = 0.7753-0.4844-0.3019 ( 2522 PWs) bands (ev): -14.8442 -14.8441 -11.0184 -11.0181 -4.1220 -4.1133 -2.9178 -2.9031 -2.1646 -2.1640 -1.2829 -1.2808 -0.2865 -0.2707 0.6179 0.6276 2.1497 2.1703 2.2807 2.3167 2.4906 2.5207 2.9010 2.9675 3.3233 3.3383 6.8283 6.8492 7.7691 7.7730 8.4083 8.4114 8.8749 8.8779 k = 0.7906-0.4758-0.2965 ( 2523 PWs) bands (ev): -14.8439 -14.8438 -11.0209 -11.0206 -4.1009 -4.0924 -2.9427 -2.9284 -2.1539 -2.1530 -1.2831 -1.2811 -0.2963 -0.2808 0.6122 0.6209 2.1482 2.1696 2.2768 2.3137 2.4912 2.5227 2.8958 2.9603 3.3570 3.3697 6.8659 6.8862 7.7140 7.7178 8.4094 8.4121 8.8913 8.8950 k = 0.8059-0.4672-0.2911 ( 2523 PWs) bands (ev): -14.8437 -14.8435 -11.0233 -11.0230 -4.0809 -4.0727 -2.9671 -2.9534 -2.1419 -2.1407 -1.2832 -1.2814 -0.3062 -0.2911 0.6070 0.6146 2.1468 2.1688 2.2730 2.3106 2.4918 2.5240 2.8915 2.9530 3.3897 3.4000 6.9056 6.9254 7.6618 7.6654 8.4110 8.4134 8.8989 8.9034 Writing output data file CuCSN.save init_run : 1.32s CPU 0.75s WALL ( 1 calls) electrons : 203.30s CPU 112.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 203.30s CPU 112.69s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.17s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 325 calls) cegterg : 180.06s CPU 99.28s WALL ( 325 calls) Called by sum_band: Called by *egterg: h_psi : 133.10s CPU 72.12s WALL ( 5333 calls) s_psi : 4.58s CPU 2.51s WALL ( 5333 calls) g_psi : 0.12s CPU 0.08s WALL ( 4683 calls) cdiaghg : 50.12s CPU 28.62s WALL ( 5008 calls) cegterg:over : 4.63s CPU 2.53s WALL ( 4683 calls) cegterg:upda : 3.22s CPU 1.79s WALL ( 4683 calls) cegterg:last : 1.92s CPU 1.12s WALL ( 975 calls) cdiaghg:chol : 2.64s CPU 1.53s WALL ( 5008 calls) cdiaghg:inve : 1.30s CPU 0.67s WALL ( 5008 calls) cdiaghg:para : 2.72s CPU 1.61s WALL ( 10016 calls) Called by h_psi: h_psi:vloc : 123.10s CPU 66.71s WALL ( 5333 calls) h_psi:vnl : 9.81s CPU 5.33s WALL ( 5333 calls) add_vuspsi : 5.94s CPU 3.11s WALL ( 5333 calls) General routines calbec : 3.82s CPU 2.20s WALL ( 5333 calls) fft : 0.06s CPU 0.03s WALL ( 19 calls) ffts : 0.03s CPU 0.01s WALL ( 4 calls) fftw : 113.89s CPU 61.81s WALL ( 436428 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.37s CPU 0.34s WALL ( 650 calls) Parallel routines fft_scatter : 47.20s CPU 25.72s WALL ( 436451 calls) PWSCF : 3m34.88s CPU 2m30.87s WALL This run was terminated on: 2:41:36 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=