Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:54: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CdCN2.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 24 7 2671 378 63 Max 88 25 8 2676 395 66 Sum 3165 869 263 96265 13887 2307 bravais-lattice index = 14 lattice parameter (alat) = 9.9451 a.u. unit-cell volume = 353.6398 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.945071 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.774838 celldm(5)= 0.774838 celldm(6)= 0.774838 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.774838 0.632160 0.000000 ) a(3) = ( 0.774838 0.275981 0.568736 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.225700 -0.767612 ) b(2) = ( 0.000000 1.581879 -0.767612 ) b(3) = ( 0.000000 0.000000 1.758286 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 357 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 2) = ( 0.0094340 -0.0115632 -0.0072416), wk = 0.0028011 k( 3) = ( 0.0188679 -0.0231264 -0.0144832), wk = 0.0028011 k( 4) = ( 0.0283019 -0.0346896 -0.0217249), wk = 0.0028011 k( 5) = ( 0.0377359 -0.0462528 -0.0289665), wk = 0.0028011 k( 6) = ( 0.0471698 -0.0578160 -0.0362081), wk = 0.0028011 k( 7) = ( 0.0566038 -0.0693792 -0.0434497), wk = 0.0028011 k( 8) = ( 0.0660377 -0.0809425 -0.0506913), wk = 0.0028011 k( 9) = ( 0.0754717 -0.0925057 -0.0579330), wk = 0.0028011 k( 10) = ( 0.0849057 -0.1040689 -0.0651746), wk = 0.0028011 k( 11) = ( 0.0943396 -0.1156321 -0.0724162), wk = 0.0028011 k( 12) = ( 0.1037736 -0.1271953 -0.0796578), wk = 0.0028011 k( 13) = ( 0.1132076 -0.1387585 -0.0868995), wk = 0.0028011 k( 14) = ( 0.1226415 -0.1503217 -0.0941411), wk = 0.0028011 k( 15) = ( 0.1320755 -0.1618849 -0.1013827), wk = 0.0028011 k( 16) = ( 0.1415094 -0.1734481 -0.1086243), wk = 0.0028011 k( 17) = ( 0.1509434 -0.1850113 -0.1158659), wk = 0.0028011 k( 18) = ( 0.1603774 -0.1965745 -0.1231076), wk = 0.0028011 k( 19) = ( 0.1698113 -0.2081377 -0.1303492), wk = 0.0028011 k( 20) = ( 0.1792453 -0.2197009 -0.1375908), wk = 0.0028011 k( 21) = ( 0.1886792 -0.2312641 -0.1448324), wk = 0.0028011 k( 22) = ( 0.1981132 -0.2428273 -0.1520740), wk = 0.0028011 k( 23) = ( 0.2075472 -0.2543905 -0.1593157), wk = 0.0028011 k( 24) = ( 0.2169811 -0.2659538 -0.1665573), wk = 0.0028011 k( 25) = ( 0.2264151 -0.2775170 -0.1737989), wk = 0.0028011 k( 26) = ( 0.2358491 -0.2890802 -0.1810405), wk = 0.0028011 k( 27) = ( 0.2452830 -0.3006434 -0.1882821), wk = 0.0028011 k( 28) = ( 0.2547170 -0.3122066 -0.1955238), wk = 0.0028011 k( 29) = ( 0.2641509 -0.3237698 -0.2027654), wk = 0.0028011 k( 30) = ( 0.2735849 -0.3353330 -0.2100070), wk = 0.0028011 k( 31) = ( 0.2830189 -0.3468962 -0.2172486), wk = 0.0028011 k( 32) = ( 0.2924528 -0.3584594 -0.2244902), wk = 0.0028011 k( 33) = ( 0.3018868 -0.3700226 -0.2317319), wk = 0.0028011 k( 34) = ( 0.3113207 -0.3815858 -0.2389735), wk = 0.0028011 k( 35) = ( 0.3207547 -0.3931490 -0.2462151), wk = 0.0028011 k( 36) = ( 0.3301887 -0.4047122 -0.2534567), wk = 0.0028011 k( 37) = ( 0.3396226 -0.4162754 -0.2606983), wk = 0.0028011 k( 38) = ( 0.3490566 -0.4278386 -0.2679400), wk = 0.0028011 k( 39) = ( 0.3584906 -0.4394019 -0.2751816), wk = 0.0028011 k( 40) = ( 0.3679245 -0.4509651 -0.2824232), wk = 0.0028011 k( 41) = ( 0.3773585 -0.4625283 -0.2896648), wk = 0.0028011 k( 42) = ( 0.3867925 -0.4740915 -0.2969064), wk = 0.0028011 k( 43) = ( 0.3962264 -0.4856547 -0.3041481), wk = 0.0028011 k( 44) = ( 0.4056604 -0.4972179 -0.3113897), wk = 0.0028011 k( 45) = ( 0.4150943 -0.5087811 -0.3186313), wk = 0.0028011 k( 46) = ( 0.4245283 -0.5203443 -0.3258729), wk = 0.0028011 k( 47) = ( 0.4339623 -0.5319075 -0.3331145), wk = 0.0028011 k( 48) = ( 0.4433962 -0.5434707 -0.3403562), wk = 0.0028011 k( 49) = ( 0.4528302 -0.5550339 -0.3475978), wk = 0.0028011 k( 50) = ( 0.4622641 -0.5665971 -0.3548394), wk = 0.0028011 k( 51) = ( 0.4716981 -0.5781603 -0.3620810), wk = 0.0028011 k( 52) = ( 0.4811321 -0.5897235 -0.3693227), wk = 0.0028011 k( 53) = ( 0.4905660 -0.6012868 -0.3765643), wk = 0.0028011 k( 54) = ( 0.5000000 -0.6128500 -0.3838059), wk = 0.0028011 k( 55) = ( 0.5000000 -0.6128500 -0.3838059), wk = 0.0028011 k( 56) = ( 0.5000000 -0.6039868 -0.3979584), wk = 0.0028011 k( 57) = ( 0.5000000 -0.5951236 -0.4121109), wk = 0.0028011 k( 58) = ( 0.5000000 -0.5862604 -0.4262634), wk = 0.0028011 k( 59) = ( 0.5000000 -0.5773972 -0.4404158), wk = 0.0028011 k( 60) = ( 0.5000000 -0.5685340 -0.4545683), wk = 0.0028011 k( 61) = ( 0.5000000 -0.5596708 -0.4687208), wk = 0.0028011 k( 62) = ( 0.5000000 -0.5508076 -0.4828733), wk = 0.0028011 k( 63) = ( 0.5000000 -0.5419444 -0.4970258), wk = 0.0028011 k( 64) = ( 0.5000000 -0.5330812 -0.5111782), wk = 0.0028011 k( 65) = ( 0.5000000 -0.5242181 -0.5253307), wk = 0.0028011 k( 66) = ( 0.5000000 -0.5153548 -0.5394832), wk = 0.0028011 k( 67) = ( 0.5000000 -0.5064917 -0.5536357), wk = 0.0028011 k( 68) = ( 0.5000000 -0.4976285 -0.5677882), wk = 0.0028011 k( 69) = ( 0.5000000 -0.4887653 -0.5819406), wk = 0.0028011 k( 70) = ( 0.5000000 -0.4799021 -0.5960931), wk = 0.0028011 k( 71) = ( 0.5000000 -0.4710389 -0.6102456), wk = 0.0028011 k( 72) = ( 0.5000000 -0.4621757 -0.6243981), wk = 0.0028011 k( 73) = ( 0.5000000 -0.4533125 -0.6385506), wk = 0.0028011 k( 74) = ( 0.5000000 -0.4444493 -0.6527031), wk = 0.0028011 k( 75) = ( 0.5000000 -0.4355861 -0.6668556), wk = 0.0028011 k( 76) = ( 0.5000000 -0.4267229 -0.6810080), wk = 0.0028011 k( 77) = ( 0.5000000 -0.4178598 -0.6951605), wk = 0.0028011 k( 78) = ( 0.5000000 -0.4089966 -0.7093130), wk = 0.0028011 k( 79) = ( 0.5000000 -0.4001334 -0.7234655), wk = 0.0028011 k( 80) = ( 0.5000000 -0.3912702 -0.7376180), wk = 0.0028011 k( 81) = ( 0.5000000 -0.3824070 -0.7517704), wk = 0.0028011 k( 82) = ( 0.5000000 -0.3735438 -0.7659229), wk = 0.0028011 k( 83) = ( 0.5000000 -0.3646806 -0.7800754), wk = 0.0028011 k( 84) = ( 0.5000000 -0.3558174 -0.7942279), wk = 0.0028011 k( 85) = ( 0.5000000 -0.3469542 -0.8083804), wk = 0.0028011 k( 86) = ( 0.5000000 -0.3380910 -0.8225328), wk = 0.0028011 k( 87) = ( 0.5000000 -0.3292279 -0.8366853), wk = 0.0028011 k( 88) = ( 0.5000000 -0.3203646 -0.8508378), wk = 0.0028011 k( 89) = ( 0.5000000 -0.3115015 -0.8649903), wk = 0.0028011 k( 90) = ( 0.5000000 -0.3026383 -0.8791428), wk = 0.0028011 k( 91) = ( 0.8038967 -0.1943967 -0.6560808), wk = 0.0028011 k( 92) = ( 0.7983713 -0.1876242 -0.6421242), wk = 0.0028011 k( 93) = ( 0.7928459 -0.1808518 -0.6281676), wk = 0.0028011 k( 94) = ( 0.7873205 -0.1740793 -0.6142111), wk = 0.0028011 k( 95) = ( 0.7817951 -0.1673068 -0.6002545), wk = 0.0028011 k( 96) = ( 0.7762697 -0.1605343 -0.5862979), wk = 0.0028011 k( 97) = ( 0.7707443 -0.1537619 -0.5723413), wk = 0.0028011 k( 98) = ( 0.7652189 -0.1469894 -0.5583848), wk = 0.0028011 k( 99) = ( 0.7596935 -0.1402169 -0.5444282), wk = 0.0028011 k( 100) = ( 0.7541681 -0.1334444 -0.5304716), wk = 0.0028011 k( 101) = ( 0.7486427 -0.1266720 -0.5165150), wk = 0.0028011 k( 102) = ( 0.7431173 -0.1198995 -0.5025584), wk = 0.0028011 k( 103) = ( 0.7375919 -0.1131270 -0.4886019), wk = 0.0028011 k( 104) = ( 0.7320665 -0.1063545 -0.4746453), wk = 0.0028011 k( 105) = ( 0.7265411 -0.0995821 -0.4606887), wk = 0.0028011 k( 106) = ( 0.7210158 -0.0928096 -0.4467321), wk = 0.0028011 k( 107) = ( 0.7154904 -0.0860371 -0.4327756), wk = 0.0028011 k( 108) = ( 0.7099650 -0.0792646 -0.4188190), wk = 0.0028011 k( 109) = ( 0.7044396 -0.0724922 -0.4048624), wk = 0.0028011 k( 110) = ( 0.6989142 -0.0657197 -0.3909058), wk = 0.0028011 k( 111) = ( 0.6933888 -0.0589472 -0.3769492), wk = 0.0028011 k( 112) = ( 0.6878634 -0.0521748 -0.3629927), wk = 0.0028011 k( 113) = ( 0.6823380 -0.0454023 -0.3490361), wk = 0.0028011 k( 114) = ( 0.6768126 -0.0386298 -0.3350795), wk = 0.0028011 k( 115) = ( 0.6712872 -0.0318573 -0.3211229), wk = 0.0028011 k( 116) = ( 0.6657618 -0.0250848 -0.3071664), wk = 0.0028011 k( 117) = ( 0.6602364 -0.0183124 -0.2932098), wk = 0.0028011 k( 118) = ( 0.6547110 -0.0115399 -0.2792532), wk = 0.0028011 k( 119) = ( 0.6491856 -0.0047674 -0.2652966), wk = 0.0028011 k( 120) = ( 0.6436602 0.0020051 -0.2513400), wk = 0.0028011 k( 121) = ( 0.6381349 0.0087775 -0.2373835), wk = 0.0028011 k( 122) = ( 0.6326095 0.0155500 -0.2234269), wk = 0.0028011 k( 123) = ( 0.6270841 0.0223225 -0.2094703), wk = 0.0028011 k( 124) = ( 0.6215587 0.0290950 -0.1955137), wk = 0.0028011 k( 125) = ( 0.6160333 0.0358674 -0.1815571), wk = 0.0028011 k( 126) = ( 0.6105079 0.0426399 -0.1676006), wk = 0.0028011 k( 127) = ( 0.6049825 0.0494124 -0.1536440), wk = 0.0028011 k( 128) = ( 0.5994571 0.0561849 -0.1396874), wk = 0.0028011 k( 129) = ( 0.5939317 0.0629573 -0.1257308), wk = 0.0028011 k( 130) = ( 0.5884063 0.0697298 -0.1117742), wk = 0.0028011 k( 131) = ( 0.5828809 0.0765023 -0.0978177), wk = 0.0028011 k( 132) = ( 0.5773555 0.0832747 -0.0838611), wk = 0.0028011 k( 133) = ( 0.5718301 0.0900472 -0.0699045), wk = 0.0028011 k( 134) = ( 0.5663047 0.0968197 -0.0559480), wk = 0.0028011 k( 135) = ( 0.5607793 0.1035922 -0.0419914), wk = 0.0028011 k( 136) = ( 0.5552539 0.1103647 -0.0280348), wk = 0.0028011 k( 137) = ( 0.5497285 0.1171371 -0.0140782), wk = 0.0028011 k( 138) = ( 0.5442031 0.1239096 -0.0001216), wk = 0.0028011 k( 139) = ( 0.5386778 0.1306821 0.0138349), wk = 0.0028011 k( 140) = ( 0.5331524 0.1374546 0.0277915), wk = 0.0028011 k( 141) = ( 0.5276270 0.1442270 0.0417481), wk = 0.0028011 k( 142) = ( 0.5221016 0.1509995 0.0557047), wk = 0.0028011 k( 143) = ( 0.5165762 0.1577720 0.0696613), wk = 0.0028011 k( 144) = ( 0.5110508 0.1645444 0.0836178), wk = 0.0028011 k( 145) = ( 0.5055254 0.1713169 0.0975744), wk = 0.0028011 k( 146) = ( 0.5000000 0.1780894 0.1115310), wk = 0.0028011 k( 147) = ( 0.5000000 0.1780894 0.1115310), wk = 0.0028011 k( 148) = ( 0.4848485 0.1726928 0.1081513), wk = 0.0028011 k( 149) = ( 0.4696970 0.1672961 0.1047715), wk = 0.0028011 k( 150) = ( 0.4545455 0.1618995 0.1013918), wk = 0.0028011 k( 151) = ( 0.4393939 0.1565028 0.0980121), wk = 0.0028011 k( 152) = ( 0.4242424 0.1511062 0.0946324), wk = 0.0028011 k( 153) = ( 0.4090909 0.1457095 0.0912526), wk = 0.0028011 k( 154) = ( 0.3939394 0.1403129 0.0878729), wk = 0.0028011 k( 155) = ( 0.3787879 0.1349162 0.0844932), wk = 0.0028011 k( 156) = ( 0.3636364 0.1295196 0.0811134), wk = 0.0028011 k( 157) = ( 0.3484849 0.1241229 0.0777337), wk = 0.0028011 k( 158) = ( 0.3333333 0.1187263 0.0743540), wk = 0.0028011 k( 159) = ( 0.3181818 0.1133296 0.0709743), wk = 0.0028011 k( 160) = ( 0.3030303 0.1079330 0.0675945), wk = 0.0028011 k( 161) = ( 0.2878788 0.1025363 0.0642148), wk = 0.0028011 k( 162) = ( 0.2727273 0.0971397 0.0608351), wk = 0.0028011 k( 163) = ( 0.2575758 0.0917430 0.0574554), wk = 0.0028011 k( 164) = ( 0.2424242 0.0863464 0.0540756), wk = 0.0028011 k( 165) = ( 0.2272727 0.0809497 0.0506959), wk = 0.0028011 k( 166) = ( 0.2121212 0.0755531 0.0473162), wk = 0.0028011 k( 167) = ( 0.1969697 0.0701564 0.0439365), wk = 0.0028011 k( 168) = ( 0.1818182 0.0647598 0.0405567), wk = 0.0028011 k( 169) = ( 0.1666667 0.0593631 0.0371770), wk = 0.0028011 k( 170) = ( 0.1515151 0.0539665 0.0337973), wk = 0.0028011 k( 171) = ( 0.1363636 0.0485698 0.0304175), wk = 0.0028011 k( 172) = ( 0.1212121 0.0431732 0.0270378), wk = 0.0028011 k( 173) = ( 0.1060606 0.0377765 0.0236581), wk = 0.0028011 k( 174) = ( 0.0909091 0.0323799 0.0202784), wk = 0.0028011 k( 175) = ( 0.0757576 0.0269832 0.0168986), wk = 0.0028011 k( 176) = ( 0.0606061 0.0215866 0.0135189), wk = 0.0028011 k( 177) = ( 0.0454546 0.0161899 0.0101392), wk = 0.0028011 k( 178) = ( 0.0303030 0.0107933 0.0067595), wk = 0.0028011 k( 179) = ( 0.0151515 0.0053967 0.0033797), wk = 0.0028011 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 182) = ( 0.0056137 -0.0068808 -0.0141797), wk = 0.0028011 k( 183) = ( 0.0112275 -0.0137615 -0.0283594), wk = 0.0028011 k( 184) = ( 0.0168412 -0.0206423 -0.0425392), wk = 0.0028011 k( 185) = ( 0.0224550 -0.0275230 -0.0567189), wk = 0.0028011 k( 186) = ( 0.0280687 -0.0344038 -0.0708986), wk = 0.0028011 k( 187) = ( 0.0336824 -0.0412845 -0.0850783), wk = 0.0028011 k( 188) = ( 0.0392962 -0.0481653 -0.0992581), wk = 0.0028011 k( 189) = ( 0.0449099 -0.0550460 -0.1134378), wk = 0.0028011 k( 190) = ( 0.0505236 -0.0619268 -0.1276175), wk = 0.0028011 k( 191) = ( 0.0561374 -0.0688076 -0.1417972), wk = 0.0028011 k( 192) = ( 0.0617511 -0.0756883 -0.1559769), wk = 0.0028011 k( 193) = ( 0.0673648 -0.0825691 -0.1701567), wk = 0.0028011 k( 194) = ( 0.0729786 -0.0894498 -0.1843364), wk = 0.0028011 k( 195) = ( 0.0785923 -0.0963306 -0.1985161), wk = 0.0028011 k( 196) = ( 0.0842061 -0.1032113 -0.2126958), wk = 0.0028011 k( 197) = ( 0.0898198 -0.1100921 -0.2268755), wk = 0.0028011 k( 198) = ( 0.0954335 -0.1169729 -0.2410553), wk = 0.0028011 k( 199) = ( 0.1010473 -0.1238536 -0.2552350), wk = 0.0028011 k( 200) = ( 0.1066610 -0.1307344 -0.2694147), wk = 0.0028011 k( 201) = ( 0.1122747 -0.1376151 -0.2835944), wk = 0.0028011 k( 202) = ( 0.1178885 -0.1444959 -0.2977742), wk = 0.0028011 k( 203) = ( 0.1235022 -0.1513766 -0.3119539), wk = 0.0028011 k( 204) = ( 0.1291159 -0.1582574 -0.3261336), wk = 0.0028011 k( 205) = ( 0.1347297 -0.1651382 -0.3403133), wk = 0.0028011 k( 206) = ( 0.1403434 -0.1720189 -0.3544930), wk = 0.0028011 k( 207) = ( 0.1459572 -0.1788997 -0.3686728), wk = 0.0028011 k( 208) = ( 0.1515709 -0.1857804 -0.3828525), wk = 0.0028011 k( 209) = ( 0.1571846 -0.1926612 -0.3970322), wk = 0.0028011 k( 210) = ( 0.1627984 -0.1995419 -0.4112119), wk = 0.0028011 k( 211) = ( 0.1684121 -0.2064227 -0.4253917), wk = 0.0028011 k( 212) = ( 0.1740258 -0.2133034 -0.4395714), wk = 0.0028011 k( 213) = ( 0.1796396 -0.2201842 -0.4537511), wk = 0.0028011 k( 214) = ( 0.1852533 -0.2270650 -0.4679308), wk = 0.0028011 k( 215) = ( 0.1908670 -0.2339457 -0.4821106), wk = 0.0028011 k( 216) = ( 0.1964808 -0.2408265 -0.4962903), wk = 0.0028011 k( 217) = ( 0.2020945 -0.2477072 -0.5104700), wk = 0.0028011 k( 218) = ( 0.2077083 -0.2545880 -0.5246497), wk = 0.0028011 k( 219) = ( 0.2133220 -0.2614687 -0.5388295), wk = 0.0028011 k( 220) = ( 0.2189357 -0.2683495 -0.5530092), wk = 0.0028011 k( 221) = ( 0.2245495 -0.2752303 -0.5671889), wk = 0.0028011 k( 222) = ( 0.2301632 -0.2821110 -0.5813686), wk = 0.0028011 k( 223) = ( 0.2357769 -0.2889918 -0.5955483), wk = 0.0028011 k( 224) = ( 0.2413907 -0.2958725 -0.6097281), wk = 0.0028011 k( 225) = ( 0.2470044 -0.3027533 -0.6239078), wk = 0.0028011 k( 226) = ( 0.2526181 -0.3096340 -0.6380875), wk = 0.0028011 k( 227) = ( 0.2582319 -0.3165148 -0.6522672), wk = 0.0028011 k( 228) = ( 0.2638456 -0.3233956 -0.6664470), wk = 0.0028011 k( 229) = ( 0.2694593 -0.3302763 -0.6806267), wk = 0.0028011 k( 230) = ( 0.2750731 -0.3371571 -0.6948064), wk = 0.0028011 k( 231) = ( 0.2806868 -0.3440378 -0.7089861), wk = 0.0028011 k( 232) = ( 0.2863006 -0.3509186 -0.7231658), wk = 0.0028011 k( 233) = ( 0.2919143 -0.3577993 -0.7373456), wk = 0.0028011 k( 234) = ( 0.2975280 -0.3646801 -0.7515253), wk = 0.0028011 k( 235) = ( 0.3031418 -0.3715608 -0.7657050), wk = 0.0028011 k( 236) = ( 0.3087555 -0.3784416 -0.7798847), wk = 0.0028011 k( 237) = ( 0.3143692 -0.3853224 -0.7940645), wk = 0.0028011 k( 238) = ( 0.3199830 -0.3922031 -0.8082442), wk = 0.0028011 k( 239) = ( 0.3255967 -0.3990839 -0.8224239), wk = 0.0028011 k( 240) = ( 0.3312105 -0.4059646 -0.8366036), wk = 0.0028011 k( 241) = ( 0.3368242 -0.4128454 -0.8507833), wk = 0.0028011 k( 242) = ( 0.3424379 -0.4197261 -0.8649631), wk = 0.0028011 k( 243) = ( 0.3480517 -0.4266069 -0.8791428), wk = 0.0028011 k( 244) = ( 0.6519483 -0.2485175 -0.7676118), wk = 0.0028011 k( 245) = ( 0.6465216 -0.2332815 -0.7676118), wk = 0.0028011 k( 246) = ( 0.6410949 -0.2180456 -0.7676118), wk = 0.0028011 k( 247) = ( 0.6356682 -0.2028096 -0.7676118), wk = 0.0028011 k( 248) = ( 0.6302414 -0.1875737 -0.7676118), wk = 0.0028011 k( 249) = ( 0.6248147 -0.1723377 -0.7676118), wk = 0.0028011 k( 250) = ( 0.6193880 -0.1571017 -0.7676118), wk = 0.0028011 k( 251) = ( 0.6139613 -0.1418658 -0.7676118), wk = 0.0028011 k( 252) = ( 0.6085345 -0.1266298 -0.7676118), wk = 0.0028011 k( 253) = ( 0.6031078 -0.1113939 -0.7676118), wk = 0.0028011 k( 254) = ( 0.5976811 -0.0961579 -0.7676118), wk = 0.0028011 k( 255) = ( 0.5922544 -0.0809219 -0.7676118), wk = 0.0028011 k( 256) = ( 0.5868276 -0.0656860 -0.7676118), wk = 0.0028011 k( 257) = ( 0.5814009 -0.0504500 -0.7676118), wk = 0.0028011 k( 258) = ( 0.5759742 -0.0352141 -0.7676118), wk = 0.0028011 k( 259) = ( 0.5705474 -0.0199781 -0.7676118), wk = 0.0028011 k( 260) = ( 0.5651207 -0.0047421 -0.7676118), wk = 0.0028011 k( 261) = ( 0.5596940 0.0104938 -0.7676118), wk = 0.0028011 k( 262) = ( 0.5542673 0.0257298 -0.7676118), wk = 0.0028011 k( 263) = ( 0.5488405 0.0409657 -0.7676118), wk = 0.0028011 k( 264) = ( 0.5434138 0.0562017 -0.7676118), wk = 0.0028011 k( 265) = ( 0.5379871 0.0714377 -0.7676118), wk = 0.0028011 k( 266) = ( 0.5325604 0.0866736 -0.7676118), wk = 0.0028011 k( 267) = ( 0.5271336 0.1019096 -0.7676118), wk = 0.0028011 k( 268) = ( 0.5217069 0.1171456 -0.7676118), wk = 0.0028011 k( 269) = ( 0.5162802 0.1323815 -0.7676118), wk = 0.0028011 k( 270) = ( 0.5108535 0.1476175 -0.7676118), wk = 0.0028011 k( 271) = ( 0.5054267 0.1628534 -0.7676118), wk = 0.0028011 k( 272) = ( 0.5000000 0.1780894 -0.7676118), wk = 0.0028011 k( 273) = ( 0.5000000 0.1780894 -0.7676118), wk = 0.0028011 k( 274) = ( 0.5126624 0.1825995 -0.7583176), wk = 0.0028011 k( 275) = ( 0.5253247 0.1871095 -0.7490233), wk = 0.0028011 k( 276) = ( 0.5379871 0.1916196 -0.7397290), wk = 0.0028011 k( 277) = ( 0.5506494 0.1961297 -0.7304348), wk = 0.0028011 k( 278) = ( 0.5633118 0.2006397 -0.7211406), wk = 0.0028011 k( 279) = ( 0.5759742 0.2051498 -0.7118463), wk = 0.0028011 k( 280) = ( 0.5886365 0.2096599 -0.7025521), wk = 0.0028011 k( 281) = ( 0.6012989 0.2141699 -0.6932578), wk = 0.0028011 k( 282) = ( 0.6139613 0.2186800 -0.6839635), wk = 0.0028011 k( 283) = ( 0.6266236 0.2231900 -0.6746693), wk = 0.0028011 k( 284) = ( 0.6392860 0.2277001 -0.6653750), wk = 0.0028011 k( 285) = ( 0.6519483 0.2322102 -0.6560808), wk = 0.0028011 k( 286) = ( 0.6519483 0.2322102 -0.6560808), wk = 0.0028011 k( 287) = ( 0.6487154 0.2310587 -0.6397486), wk = 0.0028011 k( 288) = ( 0.6454825 0.2299072 -0.6234165), wk = 0.0028011 k( 289) = ( 0.6422495 0.2287557 -0.6070843), wk = 0.0028011 k( 290) = ( 0.6390166 0.2276042 -0.5907521), wk = 0.0028011 k( 291) = ( 0.6357836 0.2264526 -0.5744200), wk = 0.0028011 k( 292) = ( 0.6325507 0.2253011 -0.5580878), wk = 0.0028011 k( 293) = ( 0.6293177 0.2241496 -0.5417556), wk = 0.0028011 k( 294) = ( 0.6260848 0.2229981 -0.5254235), wk = 0.0028011 k( 295) = ( 0.6228518 0.2218466 -0.5090913), wk = 0.0028011 k( 296) = ( 0.6196189 0.2206951 -0.4927591), wk = 0.0028011 k( 297) = ( 0.6163860 0.2195436 -0.4764270), wk = 0.0028011 k( 298) = ( 0.6131530 0.2183921 -0.4600948), wk = 0.0028011 k( 299) = ( 0.6099201 0.2172406 -0.4437626), wk = 0.0028011 k( 300) = ( 0.6066871 0.2160891 -0.4274305), wk = 0.0028011 k( 301) = ( 0.6034542 0.2149376 -0.4110983), wk = 0.0028011 k( 302) = ( 0.6002212 0.2137861 -0.3947661), wk = 0.0028011 k( 303) = ( 0.5969883 0.2126346 -0.3784340), wk = 0.0028011 k( 304) = ( 0.5937554 0.2114831 -0.3621018), wk = 0.0028011 k( 305) = ( 0.5905224 0.2103316 -0.3457696), wk = 0.0028011 k( 306) = ( 0.5872895 0.2091801 -0.3294375), wk = 0.0028011 k( 307) = ( 0.5840565 0.2080286 -0.3131053), wk = 0.0028011 k( 308) = ( 0.5808236 0.2068770 -0.2967731), wk = 0.0028011 k( 309) = ( 0.5775906 0.2057255 -0.2804410), wk = 0.0028011 k( 310) = ( 0.5743577 0.2045740 -0.2641088), wk = 0.0028011 k( 311) = ( 0.5711247 0.2034225 -0.2477766), wk = 0.0028011 k( 312) = ( 0.5678918 0.2022710 -0.2314445), wk = 0.0028011 k( 313) = ( 0.5646589 0.2011195 -0.2151123), wk = 0.0028011 k( 314) = ( 0.5614259 0.1999680 -0.1987801), wk = 0.0028011 k( 315) = ( 0.5581930 0.1988165 -0.1824480), wk = 0.0028011 k( 316) = ( 0.5549600 0.1976650 -0.1661158), wk = 0.0028011 k( 317) = ( 0.5517271 0.1965135 -0.1497837), wk = 0.0028011 k( 318) = ( 0.5484942 0.1953620 -0.1334515), wk = 0.0028011 k( 319) = ( 0.5452612 0.1942105 -0.1171193), wk = 0.0028011 k( 320) = ( 0.5420283 0.1930590 -0.1007872), wk = 0.0028011 k( 321) = ( 0.5387953 0.1919075 -0.0844550), wk = 0.0028011 k( 322) = ( 0.5355624 0.1907560 -0.0681228), wk = 0.0028011 k( 323) = ( 0.5323294 0.1896045 -0.0517907), wk = 0.0028011 k( 324) = ( 0.5290965 0.1884530 -0.0354585), wk = 0.0028011 k( 325) = ( 0.5258635 0.1873015 -0.0191263), wk = 0.0028011 k( 326) = ( 0.5226306 0.1861499 -0.0027942), wk = 0.0028011 k( 327) = ( 0.5193977 0.1849984 0.0135380), wk = 0.0028011 k( 328) = ( 0.5161647 0.1838469 0.0298702), wk = 0.0028011 k( 329) = ( 0.5129318 0.1826954 0.0462023), wk = 0.0028011 k( 330) = ( 0.5096988 0.1815439 0.0625345), wk = 0.0028011 k( 331) = ( 0.5064659 0.1803924 0.0788667), wk = 0.0028011 k( 332) = ( 0.5032329 0.1792409 0.0951988), wk = 0.0028011 k( 333) = ( 0.5000000 0.1780894 0.1115310), wk = 0.0028011 k( 334) = ( 0.5000000 -0.6128500 -0.3838059), wk = 0.0028011 k( 335) = ( 0.5132129 -0.6051069 -0.3789567), wk = 0.0028011 k( 336) = ( 0.5264258 -0.5973639 -0.3741076), wk = 0.0028011 k( 337) = ( 0.5396387 -0.5896209 -0.3692584), wk = 0.0028011 k( 338) = ( 0.5528516 -0.5818779 -0.3644092), wk = 0.0028011 k( 339) = ( 0.5660645 -0.5741349 -0.3595600), wk = 0.0028011 k( 340) = ( 0.5792774 -0.5663918 -0.3547109), wk = 0.0028011 k( 341) = ( 0.5924903 -0.5586488 -0.3498617), wk = 0.0028011 k( 342) = ( 0.6057032 -0.5509058 -0.3450125), wk = 0.0028011 k( 343) = ( 0.6189161 -0.5431628 -0.3401633), wk = 0.0028011 k( 344) = ( 0.6321290 -0.5354198 -0.3353142), wk = 0.0028011 k( 345) = ( 0.6453419 -0.5276768 -0.3304650), wk = 0.0028011 k( 346) = ( 0.6585548 -0.5199337 -0.3256158), wk = 0.0028011 k( 347) = ( 0.6717677 -0.5121907 -0.3207666), wk = 0.0028011 k( 348) = ( 0.6849806 -0.5044477 -0.3159175), wk = 0.0028011 k( 349) = ( 0.6981935 -0.4967047 -0.3110683), wk = 0.0028011 k( 350) = ( 0.7114064 -0.4889617 -0.3062191), wk = 0.0028011 k( 351) = ( 0.7246193 -0.4812187 -0.3013699), wk = 0.0028011 k( 352) = ( 0.7378322 -0.4734756 -0.2965208), wk = 0.0028011 k( 353) = ( 0.7510451 -0.4657326 -0.2916716), wk = 0.0028011 k( 354) = ( 0.7642580 -0.4579896 -0.2868224), wk = 0.0028011 k( 355) = ( 0.7774709 -0.4502466 -0.2819733), wk = 0.0028011 k( 356) = ( 0.7906838 -0.4425036 -0.2771241), wk = 0.0028011 k( 357) = ( 0.8038967 -0.4347605 -0.2722749), wk = 0.0028011 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 2) = ( 0.0094340 -0.0000000 -0.0000000), wk = 0.0028011 k( 3) = ( 0.0188679 -0.0000000 -0.0000000), wk = 0.0028011 k( 4) = ( 0.0283019 -0.0000000 -0.0000000), wk = 0.0028011 k( 5) = ( 0.0377359 -0.0000000 -0.0000000), wk = 0.0028011 k( 6) = ( 0.0471698 -0.0000000 -0.0000000), wk = 0.0028011 k( 7) = ( 0.0566038 -0.0000000 0.0000000), wk = 0.0028011 k( 8) = ( 0.0660377 0.0000000 0.0000000), wk = 0.0028011 k( 9) = ( 0.0754717 -0.0000000 -0.0000000), wk = 0.0028011 k( 10) = ( 0.0849057 -0.0000000 -0.0000000), wk = 0.0028011 k( 11) = ( 0.0943396 -0.0000000 -0.0000000), wk = 0.0028011 k( 12) = ( 0.1037736 -0.0000000 -0.0000000), wk = 0.0028011 k( 13) = ( 0.1132076 0.0000000 -0.0000000), wk = 0.0028011 k( 14) = ( 0.1226415 -0.0000000 0.0000000), wk = 0.0028011 k( 15) = ( 0.1320755 -0.0000000 0.0000000), wk = 0.0028011 k( 16) = ( 0.1415094 0.0000000 -0.0000000), wk = 0.0028011 k( 17) = ( 0.1509434 -0.0000000 -0.0000000), wk = 0.0028011 k( 18) = ( 0.1603774 0.0000000 -0.0000000), wk = 0.0028011 k( 19) = ( 0.1698113 -0.0000000 -0.0000000), wk = 0.0028011 k( 20) = ( 0.1792453 -0.0000000 -0.0000000), wk = 0.0028011 k( 21) = ( 0.1886792 -0.0000000 -0.0000000), wk = 0.0028011 k( 22) = ( 0.1981132 -0.0000000 0.0000000), wk = 0.0028011 k( 23) = ( 0.2075472 0.0000000 0.0000000), wk = 0.0028011 k( 24) = ( 0.2169811 -0.0000000 -0.0000000), wk = 0.0028011 k( 25) = ( 0.2264151 -0.0000000 -0.0000000), wk = 0.0028011 k( 26) = ( 0.2358491 -0.0000000 -0.0000000), wk = 0.0028011 k( 27) = ( 0.2452830 -0.0000000 0.0000000), wk = 0.0028011 k( 28) = ( 0.2547170 -0.0000000 -0.0000000), wk = 0.0028011 k( 29) = ( 0.2641509 -0.0000000 0.0000000), wk = 0.0028011 k( 30) = ( 0.2735849 -0.0000000 -0.0000000), wk = 0.0028011 k( 31) = ( 0.2830189 -0.0000000 -0.0000000), wk = 0.0028011 k( 32) = ( 0.2924528 -0.0000000 -0.0000000), wk = 0.0028011 k( 33) = ( 0.3018868 -0.0000000 0.0000000), wk = 0.0028011 k( 34) = ( 0.3113207 -0.0000000 0.0000000), wk = 0.0028011 k( 35) = ( 0.3207547 0.0000000 -0.0000000), wk = 0.0028011 k( 36) = ( 0.3301887 -0.0000000 -0.0000000), wk = 0.0028011 k( 37) = ( 0.3396226 -0.0000000 -0.0000000), wk = 0.0028011 k( 38) = ( 0.3490566 -0.0000000 -0.0000000), wk = 0.0028011 k( 39) = ( 0.3584906 -0.0000000 -0.0000000), wk = 0.0028011 k( 40) = ( 0.3679245 -0.0000000 -0.0000000), wk = 0.0028011 k( 41) = ( 0.3773585 -0.0000000 -0.0000000), wk = 0.0028011 k( 42) = ( 0.3867925 -0.0000000 -0.0000000), wk = 0.0028011 k( 43) = ( 0.3962264 -0.0000000 0.0000000), wk = 0.0028011 k( 44) = ( 0.4056604 -0.0000000 0.0000000), wk = 0.0028011 k( 45) = ( 0.4150943 0.0000000 0.0000000), wk = 0.0028011 k( 46) = ( 0.4245283 -0.0000000 -0.0000000), wk = 0.0028011 k( 47) = ( 0.4339623 -0.0000000 -0.0000000), wk = 0.0028011 k( 48) = ( 0.4433962 -0.0000000 -0.0000000), wk = 0.0028011 k( 49) = ( 0.4528302 -0.0000000 -0.0000000), wk = 0.0028011 k( 50) = ( 0.4622641 0.0000000 0.0000000), wk = 0.0028011 k( 51) = ( 0.4716981 -0.0000000 -0.0000000), wk = 0.0028011 k( 52) = ( 0.4811321 -0.0000000 0.0000000), wk = 0.0028011 k( 53) = ( 0.4905660 -0.0000000 0.0000000), wk = 0.0028011 k( 54) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028011 k( 55) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028011 k( 56) = ( 0.5000000 0.0056029 -0.0056030), wk = 0.0028011 k( 57) = ( 0.5000000 0.0112059 -0.0112059), wk = 0.0028011 k( 58) = ( 0.5000000 0.0168089 -0.0168089), wk = 0.0028011 k( 59) = ( 0.5000000 0.0224118 -0.0224118), wk = 0.0028011 k( 60) = ( 0.5000000 0.0280148 -0.0280148), wk = 0.0028011 k( 61) = ( 0.5000000 0.0336177 -0.0336177), wk = 0.0028011 k( 62) = ( 0.5000000 0.0392207 -0.0392207), wk = 0.0028011 k( 63) = ( 0.5000000 0.0448236 -0.0448236), wk = 0.0028011 k( 64) = ( 0.5000000 0.0504266 -0.0504266), wk = 0.0028011 k( 65) = ( 0.5000000 0.0560295 -0.0560295), wk = 0.0028011 k( 66) = ( 0.5000000 0.0616325 -0.0616325), wk = 0.0028011 k( 67) = ( 0.5000000 0.0672354 -0.0672354), wk = 0.0028011 k( 68) = ( 0.5000000 0.0728384 -0.0728384), wk = 0.0028011 k( 69) = ( 0.5000000 0.0784413 -0.0784413), wk = 0.0028011 k( 70) = ( 0.5000000 0.0840443 -0.0840443), wk = 0.0028011 k( 71) = ( 0.5000000 0.0896472 -0.0896472), wk = 0.0028011 k( 72) = ( 0.5000000 0.0952502 -0.0952502), wk = 0.0028011 k( 73) = ( 0.5000000 0.1008531 -0.1008531), wk = 0.0028011 k( 74) = ( 0.5000000 0.1064561 -0.1064561), wk = 0.0028011 k( 75) = ( 0.5000000 0.1120590 -0.1120591), wk = 0.0028011 k( 76) = ( 0.5000000 0.1176620 -0.1176620), wk = 0.0028011 k( 77) = ( 0.5000000 0.1232649 -0.1232650), wk = 0.0028011 k( 78) = ( 0.5000000 0.1288679 -0.1288679), wk = 0.0028011 k( 79) = ( 0.5000000 0.1344709 -0.1344709), wk = 0.0028011 k( 80) = ( 0.5000000 0.1400738 -0.1400738), wk = 0.0028011 k( 81) = ( 0.5000000 0.1456768 -0.1456768), wk = 0.0028011 k( 82) = ( 0.5000000 0.1512797 -0.1512797), wk = 0.0028011 k( 83) = ( 0.5000000 0.1568827 -0.1568827), wk = 0.0028011 k( 84) = ( 0.5000000 0.1624856 -0.1624856), wk = 0.0028011 k( 85) = ( 0.5000000 0.1680886 -0.1680886), wk = 0.0028011 k( 86) = ( 0.5000000 0.1736915 -0.1736915), wk = 0.0028011 k( 87) = ( 0.5000000 0.1792945 -0.1792945), wk = 0.0028011 k( 88) = ( 0.5000000 0.1848974 -0.1848974), wk = 0.0028011 k( 89) = ( 0.5000000 0.1905004 -0.1905004), wk = 0.0028011 k( 90) = ( 0.5000000 0.1961033 -0.1961033), wk = 0.0028011 k( 91) = ( 0.8038967 0.5000000 0.1961033), wk = 0.0028011 k( 92) = ( 0.7983713 0.5000000 0.2016287), wk = 0.0028011 k( 93) = ( 0.7928459 0.5000000 0.2071541), wk = 0.0028011 k( 94) = ( 0.7873205 0.5000000 0.2126795), wk = 0.0028011 k( 95) = ( 0.7817951 0.5000000 0.2182049), wk = 0.0028011 k( 96) = ( 0.7762697 0.5000000 0.2237303), wk = 0.0028011 k( 97) = ( 0.7707443 0.5000000 0.2292557), wk = 0.0028011 k( 98) = ( 0.7652189 0.5000000 0.2347811), wk = 0.0028011 k( 99) = ( 0.7596935 0.5000000 0.2403065), wk = 0.0028011 k( 100) = ( 0.7541681 0.5000000 0.2458319), wk = 0.0028011 k( 101) = ( 0.7486427 0.5000000 0.2513573), wk = 0.0028011 k( 102) = ( 0.7431173 0.5000000 0.2568827), wk = 0.0028011 k( 103) = ( 0.7375919 0.5000000 0.2624081), wk = 0.0028011 k( 104) = ( 0.7320665 0.5000000 0.2679334), wk = 0.0028011 k( 105) = ( 0.7265411 0.5000000 0.2734588), wk = 0.0028011 k( 106) = ( 0.7210158 0.5000000 0.2789842), wk = 0.0028011 k( 107) = ( 0.7154904 0.5000000 0.2845096), wk = 0.0028011 k( 108) = ( 0.7099650 0.5000000 0.2900350), wk = 0.0028011 k( 109) = ( 0.7044396 0.5000000 0.2955604), wk = 0.0028011 k( 110) = ( 0.6989142 0.5000000 0.3010858), wk = 0.0028011 k( 111) = ( 0.6933888 0.5000000 0.3066112), wk = 0.0028011 k( 112) = ( 0.6878634 0.5000000 0.3121366), wk = 0.0028011 k( 113) = ( 0.6823380 0.5000000 0.3176620), wk = 0.0028011 k( 114) = ( 0.6768126 0.5000000 0.3231874), wk = 0.0028011 k( 115) = ( 0.6712872 0.5000000 0.3287128), wk = 0.0028011 k( 116) = ( 0.6657618 0.5000000 0.3342382), wk = 0.0028011 k( 117) = ( 0.6602364 0.5000000 0.3397636), wk = 0.0028011 k( 118) = ( 0.6547110 0.5000000 0.3452890), wk = 0.0028011 k( 119) = ( 0.6491856 0.5000000 0.3508144), wk = 0.0028011 k( 120) = ( 0.6436602 0.5000000 0.3563398), wk = 0.0028011 k( 121) = ( 0.6381349 0.5000000 0.3618651), wk = 0.0028011 k( 122) = ( 0.6326095 0.5000000 0.3673905), wk = 0.0028011 k( 123) = ( 0.6270841 0.5000000 0.3729159), wk = 0.0028011 k( 124) = ( 0.6215587 0.5000000 0.3784413), wk = 0.0028011 k( 125) = ( 0.6160333 0.5000000 0.3839667), wk = 0.0028011 k( 126) = ( 0.6105079 0.5000000 0.3894921), wk = 0.0028011 k( 127) = ( 0.6049825 0.5000000 0.3950175), wk = 0.0028011 k( 128) = ( 0.5994571 0.5000000 0.4005429), wk = 0.0028011 k( 129) = ( 0.5939317 0.5000000 0.4060683), wk = 0.0028011 k( 130) = ( 0.5884063 0.5000000 0.4115937), wk = 0.0028011 k( 131) = ( 0.5828809 0.5000000 0.4171191), wk = 0.0028011 k( 132) = ( 0.5773555 0.5000000 0.4226445), wk = 0.0028011 k( 133) = ( 0.5718301 0.5000000 0.4281699), wk = 0.0028011 k( 134) = ( 0.5663047 0.5000000 0.4336953), wk = 0.0028011 k( 135) = ( 0.5607793 0.5000000 0.4392207), wk = 0.0028011 k( 136) = ( 0.5552539 0.5000000 0.4447461), wk = 0.0028011 k( 137) = ( 0.5497285 0.5000000 0.4502714), wk = 0.0028011 k( 138) = ( 0.5442031 0.5000000 0.4557968), wk = 0.0028011 k( 139) = ( 0.5386778 0.5000000 0.4613222), wk = 0.0028011 k( 140) = ( 0.5331524 0.5000000 0.4668476), wk = 0.0028011 k( 141) = ( 0.5276270 0.5000000 0.4723730), wk = 0.0028011 k( 142) = ( 0.5221016 0.5000000 0.4778984), wk = 0.0028011 k( 143) = ( 0.5165762 0.5000000 0.4834238), wk = 0.0028011 k( 144) = ( 0.5110508 0.5000000 0.4889492), wk = 0.0028011 k( 145) = ( 0.5055254 0.5000000 0.4944746), wk = 0.0028011 k( 146) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028011 k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028011 k( 148) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0028011 k( 149) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0028011 k( 150) = ( 0.4545455 0.4545455 0.4545454), wk = 0.0028011 k( 151) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0028011 k( 152) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0028011 k( 153) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0028011 k( 154) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0028011 k( 155) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0028011 k( 156) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0028011 k( 157) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0028011 k( 158) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0028011 k( 159) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0028011 k( 160) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0028011 k( 161) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0028011 k( 162) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0028011 k( 163) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0028011 k( 164) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0028011 k( 165) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0028011 k( 166) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0028011 k( 167) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0028011 k( 168) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0028011 k( 169) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0028011 k( 170) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0028011 k( 171) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0028011 k( 172) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0028011 k( 173) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0028011 k( 174) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0028011 k( 175) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0028011 k( 176) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0028011 k( 177) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0028011 k( 178) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0028011 k( 179) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0028011 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028011 k( 182) = ( 0.0056137 -0.0000000 -0.0056137), wk = 0.0028011 k( 183) = ( 0.0112275 -0.0000000 -0.0112275), wk = 0.0028011 k( 184) = ( 0.0168412 -0.0000000 -0.0168412), wk = 0.0028011 k( 185) = ( 0.0224550 -0.0000000 -0.0224550), wk = 0.0028011 k( 186) = ( 0.0280687 0.0000000 -0.0280687), wk = 0.0028011 k( 187) = ( 0.0336824 -0.0000000 -0.0336824), wk = 0.0028011 k( 188) = ( 0.0392962 -0.0000000 -0.0392962), wk = 0.0028011 k( 189) = ( 0.0449099 -0.0000000 -0.0449099), wk = 0.0028011 k( 190) = ( 0.0505236 0.0000000 -0.0505236), wk = 0.0028011 k( 191) = ( 0.0561374 -0.0000000 -0.0561374), wk = 0.0028011 k( 192) = ( 0.0617511 -0.0000000 -0.0617511), wk = 0.0028011 k( 193) = ( 0.0673648 -0.0000000 -0.0673648), wk = 0.0028011 k( 194) = ( 0.0729786 0.0000000 -0.0729786), wk = 0.0028011 k( 195) = ( 0.0785923 -0.0000000 -0.0785923), wk = 0.0028011 k( 196) = ( 0.0842061 -0.0000000 -0.0842061), wk = 0.0028011 k( 197) = ( 0.0898198 -0.0000000 -0.0898198), wk = 0.0028011 k( 198) = ( 0.0954335 -0.0000000 -0.0954335), wk = 0.0028011 k( 199) = ( 0.1010473 0.0000000 -0.1010473), wk = 0.0028011 k( 200) = ( 0.1066610 0.0000000 -0.1066610), wk = 0.0028011 k( 201) = ( 0.1122747 -0.0000000 -0.1122747), wk = 0.0028011 k( 202) = ( 0.1178885 -0.0000000 -0.1178885), wk = 0.0028011 k( 203) = ( 0.1235022 -0.0000000 -0.1235022), wk = 0.0028011 k( 204) = ( 0.1291159 -0.0000000 -0.1291159), wk = 0.0028011 k( 205) = ( 0.1347297 -0.0000000 -0.1347297), wk = 0.0028011 k( 206) = ( 0.1403434 -0.0000000 -0.1403434), wk = 0.0028011 k( 207) = ( 0.1459572 -0.0000000 -0.1459572), wk = 0.0028011 k( 208) = ( 0.1515709 -0.0000000 -0.1515709), wk = 0.0028011 k( 209) = ( 0.1571846 -0.0000000 -0.1571846), wk = 0.0028011 k( 210) = ( 0.1627984 -0.0000000 -0.1627984), wk = 0.0028011 k( 211) = ( 0.1684121 -0.0000000 -0.1684121), wk = 0.0028011 k( 212) = ( 0.1740258 -0.0000000 -0.1740258), wk = 0.0028011 k( 213) = ( 0.1796396 -0.0000000 -0.1796396), wk = 0.0028011 k( 214) = ( 0.1852533 -0.0000000 -0.1852533), wk = 0.0028011 k( 215) = ( 0.1908670 -0.0000000 -0.1908670), wk = 0.0028011 k( 216) = ( 0.1964808 0.0000000 -0.1964808), wk = 0.0028011 k( 217) = ( 0.2020945 0.0000000 -0.2020945), wk = 0.0028011 k( 218) = ( 0.2077083 0.0000000 -0.2077082), wk = 0.0028011 k( 219) = ( 0.2133220 -0.0000000 -0.2133220), wk = 0.0028011 k( 220) = ( 0.2189357 -0.0000000 -0.2189357), wk = 0.0028011 k( 221) = ( 0.2245495 -0.0000000 -0.2245495), wk = 0.0028011 k( 222) = ( 0.2301632 -0.0000000 -0.2301632), wk = 0.0028011 k( 223) = ( 0.2357769 -0.0000000 -0.2357769), wk = 0.0028011 k( 224) = ( 0.2413907 -0.0000000 -0.2413907), wk = 0.0028011 k( 225) = ( 0.2470044 -0.0000000 -0.2470044), wk = 0.0028011 k( 226) = ( 0.2526181 -0.0000000 -0.2526181), wk = 0.0028011 k( 227) = ( 0.2582319 -0.0000000 -0.2582319), wk = 0.0028011 k( 228) = ( 0.2638456 -0.0000000 -0.2638456), wk = 0.0028011 k( 229) = ( 0.2694593 -0.0000000 -0.2694593), wk = 0.0028011 k( 230) = ( 0.2750731 -0.0000000 -0.2750731), wk = 0.0028011 k( 231) = ( 0.2806868 -0.0000000 -0.2806868), wk = 0.0028011 k( 232) = ( 0.2863006 -0.0000000 -0.2863006), wk = 0.0028011 k( 233) = ( 0.2919143 -0.0000000 -0.2919143), wk = 0.0028011 k( 234) = ( 0.2975280 -0.0000000 -0.2975280), wk = 0.0028011 k( 235) = ( 0.3031418 -0.0000000 -0.3031418), wk = 0.0028011 k( 236) = ( 0.3087555 -0.0000000 -0.3087555), wk = 0.0028011 k( 237) = ( 0.3143692 -0.0000000 -0.3143692), wk = 0.0028011 k( 238) = ( 0.3199830 -0.0000000 -0.3199830), wk = 0.0028011 k( 239) = ( 0.3255967 -0.0000000 -0.3255967), wk = 0.0028011 k( 240) = ( 0.3312105 -0.0000000 -0.3312105), wk = 0.0028011 k( 241) = ( 0.3368242 -0.0000000 -0.3368242), wk = 0.0028011 k( 242) = ( 0.3424379 0.0000000 -0.3424379), wk = 0.0028011 k( 243) = ( 0.3480517 -0.0000000 -0.3480517), wk = 0.0028011 k( 244) = ( 0.6519483 0.3480517 0.0000000), wk = 0.0028011 k( 245) = ( 0.6465216 0.3534784 0.0000000), wk = 0.0028011 k( 246) = ( 0.6410949 0.3589051 0.0000000), wk = 0.0028011 k( 247) = ( 0.6356682 0.3643318 0.0000000), wk = 0.0028011 k( 248) = ( 0.6302414 0.3697586 -0.0000000), wk = 0.0028011 k( 249) = ( 0.6248147 0.3751853 -0.0000000), wk = 0.0028011 k( 250) = ( 0.6193880 0.3806120 0.0000000), wk = 0.0028011 k( 251) = ( 0.6139613 0.3860387 -0.0000000), wk = 0.0028011 k( 252) = ( 0.6085345 0.3914655 0.0000000), wk = 0.0028011 k( 253) = ( 0.6031078 0.3968922 0.0000000), wk = 0.0028011 k( 254) = ( 0.5976811 0.4023189 0.0000000), wk = 0.0028011 k( 255) = ( 0.5922544 0.4077457 0.0000000), wk = 0.0028011 k( 256) = ( 0.5868276 0.4131724 0.0000000), wk = 0.0028011 k( 257) = ( 0.5814009 0.4185991 0.0000000), wk = 0.0028011 k( 258) = ( 0.5759742 0.4240258 0.0000000), wk = 0.0028011 k( 259) = ( 0.5705474 0.4294526 0.0000000), wk = 0.0028011 k( 260) = ( 0.5651207 0.4348793 0.0000000), wk = 0.0028011 k( 261) = ( 0.5596940 0.4403060 -0.0000000), wk = 0.0028011 k( 262) = ( 0.5542673 0.4457327 0.0000000), wk = 0.0028011 k( 263) = ( 0.5488405 0.4511595 0.0000000), wk = 0.0028011 k( 264) = ( 0.5434138 0.4565862 -0.0000000), wk = 0.0028011 k( 265) = ( 0.5379871 0.4620129 0.0000000), wk = 0.0028011 k( 266) = ( 0.5325604 0.4674396 0.0000000), wk = 0.0028011 k( 267) = ( 0.5271336 0.4728664 -0.0000000), wk = 0.0028011 k( 268) = ( 0.5217069 0.4782931 0.0000000), wk = 0.0028011 k( 269) = ( 0.5162802 0.4837198 0.0000000), wk = 0.0028011 k( 270) = ( 0.5108535 0.4891465 0.0000000), wk = 0.0028011 k( 271) = ( 0.5054267 0.4945733 0.0000000), wk = 0.0028011 k( 272) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028011 k( 273) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028011 k( 274) = ( 0.5126624 0.5126624 0.0163419), wk = 0.0028011 k( 275) = ( 0.5253247 0.5253247 0.0326839), wk = 0.0028011 k( 276) = ( 0.5379871 0.5379871 0.0490258), wk = 0.0028011 k( 277) = ( 0.5506494 0.5506494 0.0653678), wk = 0.0028011 k( 278) = ( 0.5633118 0.5633118 0.0817097), wk = 0.0028011 k( 279) = ( 0.5759742 0.5759742 0.0980517), wk = 0.0028011 k( 280) = ( 0.5886365 0.5886365 0.1143936), wk = 0.0028011 k( 281) = ( 0.6012989 0.6012989 0.1307355), wk = 0.0028011 k( 282) = ( 0.6139613 0.6139613 0.1470775), wk = 0.0028011 k( 283) = ( 0.6266236 0.6266236 0.1634194), wk = 0.0028011 k( 284) = ( 0.6392860 0.6392860 0.1797614), wk = 0.0028011 k( 285) = ( 0.6519483 0.6519483 0.1961033), wk = 0.0028011 k( 286) = ( 0.6519483 0.6519483 0.1961033), wk = 0.0028011 k( 287) = ( 0.6487154 0.6487154 0.2025692), wk = 0.0028011 k( 288) = ( 0.6454825 0.6454824 0.2090351), wk = 0.0028011 k( 289) = ( 0.6422495 0.6422495 0.2155010), wk = 0.0028011 k( 290) = ( 0.6390166 0.6390166 0.2219669), wk = 0.0028011 k( 291) = ( 0.6357836 0.6357836 0.2284328), wk = 0.0028011 k( 292) = ( 0.6325507 0.6325507 0.2348986), wk = 0.0028011 k( 293) = ( 0.6293177 0.6293177 0.2413645), wk = 0.0028011 k( 294) = ( 0.6260848 0.6260848 0.2478304), wk = 0.0028011 k( 295) = ( 0.6228518 0.6228518 0.2542963), wk = 0.0028011 k( 296) = ( 0.6196189 0.6196189 0.2607622), wk = 0.0028011 k( 297) = ( 0.6163860 0.6163860 0.2672281), wk = 0.0028011 k( 298) = ( 0.6131530 0.6131530 0.2736940), wk = 0.0028011 k( 299) = ( 0.6099201 0.6099201 0.2801599), wk = 0.0028011 k( 300) = ( 0.6066871 0.6066871 0.2866257), wk = 0.0028011 k( 301) = ( 0.6034542 0.6034542 0.2930916), wk = 0.0028011 k( 302) = ( 0.6002212 0.6002212 0.2995575), wk = 0.0028011 k( 303) = ( 0.5969883 0.5969883 0.3060234), wk = 0.0028011 k( 304) = ( 0.5937554 0.5937554 0.3124893), wk = 0.0028011 k( 305) = ( 0.5905224 0.5905224 0.3189552), wk = 0.0028011 k( 306) = ( 0.5872895 0.5872895 0.3254211), wk = 0.0028011 k( 307) = ( 0.5840565 0.5840565 0.3318869), wk = 0.0028011 k( 308) = ( 0.5808236 0.5808236 0.3383528), wk = 0.0028011 k( 309) = ( 0.5775906 0.5775906 0.3448187), wk = 0.0028011 k( 310) = ( 0.5743577 0.5743577 0.3512846), wk = 0.0028011 k( 311) = ( 0.5711247 0.5711247 0.3577505), wk = 0.0028011 k( 312) = ( 0.5678918 0.5678918 0.3642164), wk = 0.0028011 k( 313) = ( 0.5646589 0.5646589 0.3706823), wk = 0.0028011 k( 314) = ( 0.5614259 0.5614259 0.3771482), wk = 0.0028011 k( 315) = ( 0.5581930 0.5581930 0.3836140), wk = 0.0028011 k( 316) = ( 0.5549600 0.5549600 0.3900799), wk = 0.0028011 k( 317) = ( 0.5517271 0.5517271 0.3965458), wk = 0.0028011 k( 318) = ( 0.5484942 0.5484942 0.4030117), wk = 0.0028011 k( 319) = ( 0.5452612 0.5452612 0.4094776), wk = 0.0028011 k( 320) = ( 0.5420283 0.5420283 0.4159435), wk = 0.0028011 k( 321) = ( 0.5387953 0.5387953 0.4224094), wk = 0.0028011 k( 322) = ( 0.5355624 0.5355624 0.4288752), wk = 0.0028011 k( 323) = ( 0.5323294 0.5323294 0.4353411), wk = 0.0028011 k( 324) = ( 0.5290965 0.5290965 0.4418070), wk = 0.0028011 k( 325) = ( 0.5258635 0.5258635 0.4482729), wk = 0.0028011 k( 326) = ( 0.5226306 0.5226306 0.4547388), wk = 0.0028011 k( 327) = ( 0.5193977 0.5193977 0.4612047), wk = 0.0028011 k( 328) = ( 0.5161647 0.5161647 0.4676706), wk = 0.0028011 k( 329) = ( 0.5129318 0.5129318 0.4741364), wk = 0.0028011 k( 330) = ( 0.5096988 0.5096988 0.4806023), wk = 0.0028011 k( 331) = ( 0.5064659 0.5064659 0.4870682), wk = 0.0028011 k( 332) = ( 0.5032329 0.5032329 0.4935341), wk = 0.0028011 k( 333) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028011 k( 334) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0028011 k( 335) = ( 0.5132129 0.0151327 0.0151327), wk = 0.0028011 k( 336) = ( 0.5264258 0.0302654 0.0302654), wk = 0.0028011 k( 337) = ( 0.5396387 0.0453980 0.0453980), wk = 0.0028011 k( 338) = ( 0.5528516 0.0605307 0.0605307), wk = 0.0028011 k( 339) = ( 0.5660645 0.0756634 0.0756634), wk = 0.0028011 k( 340) = ( 0.5792774 0.0907961 0.0907961), wk = 0.0028011 k( 341) = ( 0.5924903 0.1059288 0.1059288), wk = 0.0028011 k( 342) = ( 0.6057032 0.1210615 0.1210614), wk = 0.0028011 k( 343) = ( 0.6189161 0.1361941 0.1361941), wk = 0.0028011 k( 344) = ( 0.6321290 0.1513268 0.1513268), wk = 0.0028011 k( 345) = ( 0.6453419 0.1664595 0.1664595), wk = 0.0028011 k( 346) = ( 0.6585548 0.1815922 0.1815922), wk = 0.0028011 k( 347) = ( 0.6717677 0.1967248 0.1967248), wk = 0.0028011 k( 348) = ( 0.6849806 0.2118575 0.2118575), wk = 0.0028011 k( 349) = ( 0.6981935 0.2269902 0.2269902), wk = 0.0028011 k( 350) = ( 0.7114064 0.2421229 0.2421229), wk = 0.0028011 k( 351) = ( 0.7246193 0.2572556 0.2572556), wk = 0.0028011 k( 352) = ( 0.7378322 0.2723883 0.2723883), wk = 0.0028011 k( 353) = ( 0.7510451 0.2875209 0.2875209), wk = 0.0028011 k( 354) = ( 0.7642580 0.3026536 0.3026536), wk = 0.0028011 k( 355) = ( 0.7774709 0.3177863 0.3177863), wk = 0.0028011 k( 356) = ( 0.7906838 0.3329190 0.3329190), wk = 0.0028011 k( 357) = ( 0.8038967 0.3480517 0.3480517), wk = 0.0028011 Dense grid: 96265 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 13887 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 110, 34) NL pseudopotentials 0.06 Mb ( 55, 76) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.02 Mb ( 2676) G-vector shells 0.02 Mb ( 2215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 110, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 76, 2, 34) The potential is recalculated from file : ./CdCN2.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 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.5 secs Computing kpt #: 7 total cpu time spent up to now is 4.7 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 5.8 secs Computing kpt #: 13 total cpu time spent up to now is 6.0 secs Computing kpt #: 14 total cpu time spent up to now is 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 6.9 secs Computing kpt #: 18 total cpu time spent up to now is 7.1 secs Computing kpt #: 19 total cpu time spent up to now is 7.3 secs Computing kpt #: 20 total cpu time spent up to now is 7.6 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.3 secs Computing kpt #: 24 total cpu time spent up to now is 8.5 secs Computing kpt #: 25 total cpu time spent up to now is 8.7 secs Computing kpt #: 26 total cpu time spent up to now is 8.9 secs Computing kpt #: 27 total cpu time spent up to now is 9.2 secs Computing kpt #: 28 total cpu time spent up to now is 9.4 secs Computing kpt #: 29 total cpu time spent up to now is 9.7 secs Computing kpt #: 30 total cpu time spent up to now is 9.9 secs Computing kpt #: 31 total cpu time spent up to now is 10.2 secs Computing kpt #: 32 total cpu time spent up to now is 10.4 secs Computing kpt #: 33 total cpu time spent up to now is 10.7 secs Computing kpt #: 34 total cpu time spent up to now is 10.9 secs Computing kpt #: 35 total cpu time spent up to now is 11.2 secs Computing kpt #: 36 total cpu time spent up to now is 11.4 secs Computing kpt #: 37 total cpu time spent up to now is 11.7 secs Computing kpt #: 38 total cpu time spent up to now is 11.9 secs Computing kpt #: 39 total cpu time spent up to now is 12.2 secs Computing kpt #: 40 total cpu time spent up to now is 12.4 secs Computing kpt #: 41 total cpu time spent up to now is 12.7 secs Computing kpt #: 42 total cpu time spent up to now is 12.9 secs Computing kpt #: 43 total cpu time spent up to now is 13.1 secs Computing kpt #: 44 total cpu time spent up to now is 13.4 secs Computing kpt #: 45 total cpu time spent up to now is 13.6 secs Computing kpt #: 46 total cpu time spent up to now is 13.9 secs Computing kpt #: 47 total cpu time spent up to now is 14.1 secs Computing kpt #: 48 total cpu time spent up to now is 14.3 secs Computing kpt #: 49 total cpu time spent up to now is 14.5 secs Computing kpt #: 50 total cpu time spent up to now is 14.8 secs Computing kpt #: 51 total cpu time spent up to now is 15.0 secs Computing kpt #: 52 total cpu time spent up to now is 15.2 secs Computing kpt #: 53 total cpu time spent up to now is 15.4 secs Computing kpt #: 54 total cpu time spent up to now is 15.7 secs Computing kpt #: 55 total cpu time spent up to now is 15.9 secs Computing kpt #: 56 total cpu time spent up to now is 16.1 secs Computing kpt #: 57 total cpu time spent up to now is 16.4 secs Computing kpt #: 58 total cpu time spent up to now is 16.7 secs Computing kpt #: 59 total cpu time spent up to now is 16.9 secs Computing kpt #: 60 total cpu time spent up to now is 17.1 secs Computing kpt #: 61 total cpu time spent up to now is 17.4 secs Computing kpt #: 62 total cpu time spent up to now is 17.6 secs Computing kpt #: 63 total cpu time spent up to now is 17.9 secs Computing kpt #: 64 total cpu time spent up to now is 18.1 secs Computing kpt #: 65 total cpu time spent up to now is 18.3 secs Computing kpt #: 66 total cpu time spent up to now is 18.6 secs Computing kpt #: 67 total cpu time spent up to now is 18.8 secs Computing kpt #: 68 total cpu time spent up to now is 19.1 secs Computing kpt #: 69 total cpu time spent up to now is 19.3 secs Computing kpt #: 70 total cpu time spent up to now is 19.5 secs Computing kpt #: 71 total cpu time spent up to now is 19.8 secs Computing kpt #: 72 total cpu time spent up to now is 20.0 secs Computing kpt #: 73 total cpu time spent up to now is 20.3 secs Computing kpt #: 74 total cpu time spent up to now is 20.5 secs Computing kpt #: 75 total cpu time spent up to now is 20.8 secs Computing kpt #: 76 total cpu time spent up to now is 21.0 secs Computing kpt #: 77 total cpu time spent up to now is 21.2 secs Computing kpt #: 78 total cpu time spent up to now is 21.5 secs Computing kpt #: 79 total cpu time spent up to now is 21.7 secs Computing kpt #: 80 total cpu time spent up to now is 22.0 secs Computing kpt #: 81 total cpu time spent up to now is 22.2 secs Computing kpt #: 82 total cpu time spent up to now is 22.5 secs Computing kpt #: 83 total cpu time spent up to now is 22.8 secs Computing kpt #: 84 total cpu time spent up to now is 23.0 secs Computing kpt #: 85 total cpu time spent up to now is 23.3 secs Computing kpt #: 86 total cpu time spent up to now is 23.5 secs Computing kpt #: 87 total cpu time spent up to now is 23.8 secs Computing kpt #: 88 total cpu time spent up to now is 24.1 secs Computing kpt #: 89 total cpu time spent up to now is 24.3 secs Computing kpt #: 90 total cpu time spent up to now is 24.6 secs Computing kpt #: 91 total cpu time spent up to now is 24.8 secs Computing kpt #: 92 total cpu time spent up to now is 25.1 secs Computing kpt #: 93 total cpu time spent up to now is 25.3 secs Computing kpt #: 94 total cpu time spent up to now is 25.6 secs Computing kpt #: 95 total cpu time spent up to now is 25.9 secs Computing kpt #: 96 total cpu time spent up to now is 26.1 secs Computing kpt #: 97 total cpu time spent up to now is 26.4 secs Computing kpt #: 98 total cpu time spent up to now is 26.6 secs Computing kpt #: 99 total cpu time spent up to now is 26.8 secs Computing kpt #: 100 total cpu time spent up to now is 27.1 secs Computing kpt #: 101 total cpu time spent up to now is 27.3 secs Computing kpt #: 102 total cpu time spent up to now is 27.6 secs Computing kpt #: 103 total cpu time spent up to now is 27.8 secs Computing kpt #: 104 total cpu time spent up to now is 28.0 secs Computing kpt #: 105 total cpu time spent up to now is 28.3 secs Computing kpt #: 106 total cpu time spent up to now is 28.5 secs Computing kpt #: 107 total cpu time spent up to now is 28.7 secs Computing kpt #: 108 total cpu time spent up to now is 29.0 secs Computing kpt #: 109 total cpu time spent up to now is 29.2 secs Computing kpt #: 110 total cpu time spent up to now is 29.4 secs Computing kpt #: 111 total cpu time spent up to now is 29.6 secs Computing kpt #: 112 total cpu time spent up to now is 29.9 secs Computing kpt #: 113 total cpu time spent up to now is 30.1 secs Computing kpt #: 114 total cpu time spent up to now is 30.3 secs Computing kpt #: 115 total cpu time spent up to now is 30.5 secs Computing kpt #: 116 total cpu time spent up to now is 30.8 secs Computing kpt #: 117 total cpu time spent up to now is 31.0 secs Computing kpt #: 118 total cpu time spent up to now is 31.2 secs Computing kpt #: 119 total cpu time spent up to now is 31.5 secs Computing kpt #: 120 total cpu time spent up to now is 31.7 secs Computing kpt #: 121 total cpu time spent up to now is 32.0 secs Computing kpt #: 122 total cpu time spent up to now is 32.2 secs Computing kpt #: 123 total cpu time spent up to now is 32.4 secs Computing kpt #: 124 total cpu time spent up to now is 32.7 secs Computing kpt #: 125 total cpu time spent up to now is 32.9 secs Computing kpt #: 126 total cpu time spent up to now is 33.1 secs Computing kpt #: 127 total cpu time spent up to now is 33.3 secs Computing kpt #: 128 total cpu time spent up to now is 33.6 secs Computing kpt #: 129 total cpu time spent up to now is 33.8 secs Computing kpt #: 130 total cpu time spent up to now is 34.0 secs Computing kpt #: 131 total cpu time spent up to now is 34.2 secs Computing kpt #: 132 total cpu time spent up to now is 34.5 secs Computing kpt #: 133 total cpu time spent up to now is 34.7 secs Computing kpt #: 134 total cpu time spent up to now is 34.9 secs Computing kpt #: 135 total cpu time spent up to now is 35.1 secs Computing kpt #: 136 total cpu time spent up to now is 35.3 secs Computing kpt #: 137 total cpu time spent up to now is 35.6 secs Computing kpt #: 138 total cpu time spent up to now is 35.8 secs Computing kpt #: 139 total cpu time spent up to now is 36.0 secs Computing kpt #: 140 total cpu time spent up to now is 36.2 secs Computing kpt #: 141 total cpu time spent up to now is 36.4 secs Computing kpt #: 142 total cpu time spent up to now is 36.7 secs Computing kpt #: 143 total cpu time spent up to now is 36.9 secs Computing kpt #: 144 total cpu time spent up to now is 37.1 secs Computing kpt #: 145 total cpu time spent up to now is 37.3 secs Computing kpt #: 146 total cpu time spent up to now is 37.5 secs Computing kpt #: 147 total cpu time spent up to now is 37.6 secs Computing kpt #: 148 total cpu time spent up to now is 37.8 secs Computing kpt #: 149 total cpu time spent up to now is 38.0 secs Computing kpt #: 150 total cpu time spent up to now is 38.2 secs Computing kpt #: 151 total cpu time spent up to now is 38.4 secs Computing kpt #: 152 total cpu time spent up to now is 38.6 secs Computing kpt #: 153 total cpu time spent up to now is 38.8 secs Computing kpt #: 154 total cpu time spent up to now is 39.0 secs Computing kpt #: 155 total cpu time spent up to now is 39.2 secs Computing kpt #: 156 total cpu time spent up to now is 39.4 secs Computing kpt #: 157 total cpu time spent up to now is 39.6 secs Computing kpt #: 158 total cpu time spent up to now is 39.8 secs Computing kpt #: 159 total cpu time spent up to now is 40.1 secs Computing kpt #: 160 total cpu time spent up to now is 40.3 secs Computing kpt #: 161 total cpu time spent up to now is 40.5 secs Computing kpt #: 162 total cpu time spent up to now is 40.7 secs Computing kpt #: 163 total cpu time spent up to now is 40.9 secs Computing kpt #: 164 total cpu time spent up to now is 41.1 secs Computing kpt #: 165 total cpu time spent up to now is 41.3 secs Computing kpt #: 166 total cpu time spent up to now is 41.5 secs Computing kpt #: 167 total cpu time spent up to now is 41.7 secs Computing kpt #: 168 total cpu time spent up to now is 41.9 secs Computing kpt #: 169 total cpu time spent up to now is 42.1 secs Computing kpt #: 170 total cpu time spent up to now is 42.3 secs Computing kpt #: 171 total cpu time spent up to now is 42.5 secs Computing kpt #: 172 total cpu time spent up to now is 42.7 secs Computing kpt #: 173 total cpu time spent up to now is 42.9 secs Computing kpt #: 174 total cpu time spent up to now is 43.1 secs Computing kpt #: 175 total cpu time spent up to now is 43.3 secs Computing kpt #: 176 total cpu time spent up to now is 43.5 secs Computing kpt #: 177 total cpu time spent up to now is 43.7 secs Computing kpt #: 178 total cpu time spent up to now is 43.9 secs Computing kpt #: 179 total cpu time spent up to now is 44.1 secs Computing kpt #: 180 total cpu time spent up to now is 44.4 secs Computing kpt #: 181 total cpu time spent up to now is 44.6 secs Computing kpt #: 182 total cpu time spent up to now is 44.8 secs Computing kpt #: 183 total cpu time spent up to now is 45.0 secs Computing kpt #: 184 total cpu time spent up to now is 45.2 secs Computing kpt #: 185 total cpu time spent up to now is 45.4 secs Computing kpt #: 186 total cpu time spent up to now is 45.6 secs Computing kpt #: 187 total cpu time spent up to now is 45.9 secs Computing kpt #: 188 total cpu time spent up to now is 46.1 secs Computing kpt #: 189 total cpu time spent up to now is 46.3 secs Computing kpt #: 190 total cpu time spent up to now is 46.5 secs Computing kpt #: 191 total cpu time spent up to now is 46.7 secs Computing kpt #: 192 total cpu time spent up to now is 47.0 secs Computing kpt #: 193 total cpu time spent up to now is 47.2 secs Computing kpt #: 194 total cpu time spent up to now is 47.4 secs Computing kpt #: 195 total cpu time spent up to now is 47.6 secs Computing kpt #: 196 total cpu time spent up to now is 47.9 secs Computing kpt #: 197 total cpu time spent up to now is 48.1 secs Computing kpt #: 198 total cpu time spent up to now is 48.3 secs Computing kpt #: 199 total cpu time spent up to now is 48.5 secs Computing kpt #: 200 total cpu time spent up to now is 48.8 secs Computing kpt #: 201 total cpu time spent up to now is 49.0 secs Computing kpt #: 202 total cpu time spent up to now is 49.2 secs Computing kpt #: 203 total cpu time spent up to now is 49.5 secs Computing kpt #: 204 total cpu time spent up to now is 49.7 secs Computing kpt #: 205 total cpu time spent up to now is 49.9 secs Computing kpt #: 206 total cpu time spent up to now is 50.2 secs Computing kpt #: 207 total cpu time spent up to now is 50.4 secs Computing kpt #: 208 total cpu time spent up to now is 50.6 secs Computing kpt #: 209 total cpu time spent up to now is 50.9 secs Computing kpt #: 210 total cpu time spent up to now is 51.1 secs Computing kpt #: 211 total cpu time spent up to now is 51.4 secs Computing kpt #: 212 total cpu time spent up to now is 51.6 secs Computing kpt #: 213 total cpu time spent up to now is 51.9 secs Computing kpt #: 214 total cpu time spent up to now is 52.1 secs Computing kpt #: 215 total cpu time spent up to now is 52.4 secs Computing kpt #: 216 total cpu time spent up to now is 52.6 secs Computing kpt #: 217 total cpu time spent up to now is 52.9 secs Computing kpt #: 218 total cpu time spent up to now is 53.2 secs Computing kpt #: 219 total cpu time spent up to now is 53.5 secs Computing kpt #: 220 total cpu time spent up to now is 53.8 secs Computing kpt #: 221 total cpu time spent up to now is 54.0 secs Computing kpt #: 222 total cpu time spent up to now is 54.3 secs Computing kpt #: 223 total cpu time spent up to now is 54.6 secs Computing kpt #: 224 total cpu time spent up to now is 54.9 secs Computing kpt #: 225 total cpu time spent up to now is 55.1 secs Computing kpt #: 226 total cpu time spent up to now is 55.4 secs Computing kpt #: 227 total cpu time spent up to now is 55.6 secs Computing kpt #: 228 total cpu time spent up to now is 55.9 secs Computing kpt #: 229 total cpu time spent up to now is 56.1 secs Computing kpt #: 230 total cpu time spent up to now is 56.4 secs Computing kpt #: 231 total cpu time spent up to now is 56.6 secs Computing kpt #: 232 total cpu time spent up to now is 56.9 secs Computing kpt #: 233 total cpu time spent up to now is 57.2 secs Computing kpt #: 234 total cpu time spent up to now is 57.4 secs Computing kpt #: 235 total cpu time spent up to now is 57.7 secs Computing kpt #: 236 total cpu time spent up to now is 58.0 secs Computing kpt #: 237 total cpu time spent up to now is 58.3 secs Computing kpt #: 238 total cpu time spent up to now is 58.6 secs Computing kpt #: 239 total cpu time spent up to now is 58.9 secs Computing kpt #: 240 total cpu time spent up to now is 59.3 secs Computing kpt #: 241 total cpu time spent up to now is 59.5 secs Computing kpt #: 242 total cpu time spent up to now is 59.8 secs Computing kpt #: 243 total cpu time spent up to now is 60.1 secs Computing kpt #: 244 total cpu time spent up to now is 60.3 secs Computing kpt #: 245 total cpu time spent up to now is 60.6 secs Computing kpt #: 246 total cpu time spent up to now is 60.8 secs Computing kpt #: 247 total cpu time spent up to now is 61.1 secs Computing kpt #: 248 total cpu time spent up to now is 61.3 secs Computing kpt #: 249 total cpu time spent up to now is 62.0 secs Computing kpt #: 250 total cpu time spent up to now is 62.3 secs Computing kpt #: 251 total cpu time spent up to now is 62.5 secs Computing kpt #: 252 total cpu time spent up to now is 62.8 secs Computing kpt #: 253 total cpu time spent up to now is 63.1 secs Computing kpt #: 254 total cpu time spent up to now is 63.3 secs Computing kpt #: 255 total cpu time spent up to now is 63.6 secs Computing kpt #: 256 total cpu time spent up to now is 63.8 secs Computing kpt #: 257 total cpu time spent up to now is 64.1 secs Computing kpt #: 258 total cpu time spent up to now is 64.4 secs Computing kpt #: 259 total cpu time spent up to now is 64.6 secs Computing kpt #: 260 total cpu time spent up to now is 64.9 secs Computing kpt #: 261 total cpu time spent up to now is 65.1 secs Computing kpt #: 262 total cpu time spent up to now is 65.4 secs Computing kpt #: 263 total cpu time spent up to now is 65.7 secs Computing kpt #: 264 total cpu time spent up to now is 65.9 secs Computing kpt #: 265 total cpu time spent up to now is 66.2 secs Computing kpt #: 266 total cpu time spent up to now is 66.5 secs Computing kpt #: 267 total cpu time spent up to now is 66.7 secs Computing kpt #: 268 total cpu time spent up to now is 67.0 secs Computing kpt #: 269 total cpu time spent up to now is 67.3 secs Computing kpt #: 270 total cpu time spent up to now is 67.5 secs Computing kpt #: 271 total cpu time spent up to now is 67.8 secs Computing kpt #: 272 total cpu time spent up to now is 68.1 secs Computing kpt #: 273 total cpu time spent up to now is 68.4 secs Computing kpt #: 274 total cpu time spent up to now is 68.6 secs Computing kpt #: 275 total cpu time spent up to now is 68.9 secs Computing kpt #: 276 total cpu time spent up to now is 69.1 secs Computing kpt #: 277 total cpu time spent up to now is 69.4 secs Computing kpt #: 278 total cpu time spent up to now is 69.7 secs Computing kpt #: 279 total cpu time spent up to now is 69.9 secs Computing kpt #: 280 total cpu time spent up to now is 70.2 secs Computing kpt #: 281 total cpu time spent up to now is 70.4 secs Computing kpt #: 282 total cpu time spent up to now is 70.7 secs Computing kpt #: 283 total cpu time spent up to now is 70.9 secs Computing kpt #: 284 total cpu time spent up to now is 71.1 secs Computing kpt #: 285 total cpu time spent up to now is 71.4 secs Computing kpt #: 286 total cpu time spent up to now is 71.6 secs Computing kpt #: 287 total cpu time spent up to now is 71.9 secs Computing kpt #: 288 total cpu time spent up to now is 72.1 secs Computing kpt #: 289 total cpu time spent up to now is 72.3 secs Computing kpt #: 290 total cpu time spent up to now is 72.6 secs Computing kpt #: 291 total cpu time spent up to now is 72.8 secs Computing kpt #: 292 total cpu time spent up to now is 73.1 secs Computing kpt #: 293 total cpu time spent up to now is 73.3 secs Computing kpt #: 294 total cpu time spent up to now is 73.5 secs Computing kpt #: 295 total cpu time spent up to now is 73.8 secs Computing kpt #: 296 total cpu time spent up to now is 74.0 secs Computing kpt #: 297 total cpu time spent up to now is 74.3 secs Computing kpt #: 298 total cpu time spent up to now is 74.5 secs Computing kpt #: 299 total cpu time spent up to now is 74.7 secs Computing kpt #: 300 total cpu time spent up to now is 75.0 secs Computing kpt #: 301 total cpu time spent up to now is 75.2 secs Computing kpt #: 302 total cpu time spent up to now is 75.4 secs Computing kpt #: 303 total cpu time spent up to now is 75.6 secs Computing kpt #: 304 total cpu time spent up to now is 75.9 secs Computing kpt #: 305 total cpu time spent up to now is 76.1 secs Computing kpt #: 306 total cpu time spent up to now is 76.3 secs Computing kpt #: 307 total cpu time spent up to now is 76.6 secs Computing kpt #: 308 total cpu time spent up to now is 76.8 secs Computing kpt #: 309 total cpu time spent up to now is 77.1 secs Computing kpt #: 310 total cpu time spent up to now is 77.3 secs Computing kpt #: 311 total cpu time spent up to now is 77.5 secs Computing kpt #: 312 total cpu time spent up to now is 77.7 secs Computing kpt #: 313 total cpu time spent up to now is 78.0 secs Computing kpt #: 314 total cpu time spent up to now is 78.2 secs Computing kpt #: 315 total cpu time spent up to now is 78.4 secs Computing kpt #: 316 total cpu time spent up to now is 78.6 secs Computing kpt #: 317 total cpu time spent up to now is 78.9 secs Computing kpt #: 318 total cpu time spent up to now is 79.1 secs Computing kpt #: 319 total cpu time spent up to now is 79.3 secs Computing kpt #: 320 total cpu time spent up to now is 79.5 secs Computing kpt #: 321 total cpu time spent up to now is 79.8 secs Computing kpt #: 322 total cpu time spent up to now is 80.0 secs Computing kpt #: 323 total cpu time spent up to now is 80.2 secs Computing kpt #: 324 total cpu time spent up to now is 80.4 secs Computing kpt #: 325 total cpu time spent up to now is 80.7 secs Computing kpt #: 326 total cpu time spent up to now is 80.9 secs Computing kpt #: 327 total cpu time spent up to now is 81.1 secs Computing kpt #: 328 total cpu time spent up to now is 81.3 secs Computing kpt #: 329 total cpu time spent up to now is 81.5 secs Computing kpt #: 330 total cpu time spent up to now is 81.7 secs Computing kpt #: 331 total cpu time spent up to now is 81.9 secs Computing kpt #: 332 total cpu time spent up to now is 82.2 secs Computing kpt #: 333 total cpu time spent up to now is 82.3 secs Computing kpt #: 334 total cpu time spent up to now is 82.6 secs Computing kpt #: 335 total cpu time spent up to now is 82.8 secs Computing kpt #: 336 total cpu time spent up to now is 83.0 secs Computing kpt #: 337 total cpu time spent up to now is 83.3 secs Computing kpt #: 338 total cpu time spent up to now is 83.5 secs Computing kpt #: 339 total cpu time spent up to now is 83.8 secs Computing kpt #: 340 total cpu time spent up to now is 84.0 secs Computing kpt #: 341 total cpu time spent up to now is 84.3 secs Computing kpt #: 342 total cpu time spent up to now is 84.5 secs Computing kpt #: 343 total cpu time spent up to now is 84.7 secs Computing kpt #: 344 total cpu time spent up to now is 85.0 secs Computing kpt #: 345 total cpu time spent up to now is 85.2 secs Computing kpt #: 346 total cpu time spent up to now is 85.5 secs Computing kpt #: 347 total cpu time spent up to now is 85.7 secs Computing kpt #: 348 total cpu time spent up to now is 86.0 secs Computing kpt #: 349 total cpu time spent up to now is 86.2 secs Computing kpt #: 350 total cpu time spent up to now is 86.4 secs Computing kpt #: 351 total cpu time spent up to now is 86.7 secs Computing kpt #: 352 total cpu time spent up to now is 86.9 secs Computing kpt #: 353 total cpu time spent up to now is 87.1 secs Computing kpt #: 354 total cpu time spent up to now is 87.4 secs Computing kpt #: 355 total cpu time spent up to now is 87.6 secs Computing kpt #: 356 total cpu time spent up to now is 87.8 secs Computing kpt #: 357 total cpu time spent up to now is 88.1 secs ethr = 3.85E-08, avg # of iterations = 15.5 total cpu time spent up to now is 88.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1753 PWs) bands (ev): -12.1735 -12.1735 -10.0094 -10.0094 -2.2126 -2.2126 -1.2668 -1.2668 -0.9355 -0.9355 -0.5185 -0.5185 -0.3358 -0.3358 0.1009 0.1009 2.0041 2.0041 2.0204 2.0204 2.1972 2.1972 6.5725 6.5725 6.6032 6.6032 9.1688 9.1688 13.0255 13.0255 13.3921 13.3921 13.4536 13.4536 k = 0.0094-0.0116-0.0072 ( 1749 PWs) bands (ev): -12.1732 -12.1732 -10.0094 -10.0094 -2.2117 -2.2117 -1.2668 -1.2668 -0.9358 -0.9358 -0.5185 -0.5185 -0.3362 -0.3362 0.1005 0.1005 2.0037 2.0037 2.0201 2.0201 2.1982 2.1982 6.5708 6.5708 6.6015 6.6015 9.1707 9.1707 13.0281 13.0281 13.3896 13.3896 13.4510 13.4510 k = 0.0189-0.0231-0.0145 ( 1746 PWs) bands (ev): -12.1724 -12.1724 -10.0093 -10.0093 -2.2088 -2.2088 -1.2669 -1.2669 -0.9366 -0.9366 -0.5186 -0.5186 -0.3372 -0.3372 0.0993 0.0993 2.0023 2.0023 2.0194 2.0194 2.2010 2.2010 6.5654 6.5654 6.5964 6.5964 9.1764 9.1764 13.0356 13.0356 13.3804 13.3804 13.4453 13.4453 k = 0.0283-0.0347-0.0217 ( 1748 PWs) bands (ev): -12.1711 -12.1711 -10.0092 -10.0092 -2.2042 -2.2042 -1.2671 -1.2671 -0.9380 -0.9380 -0.5188 -0.5188 -0.3391 -0.3391 0.0972 0.0972 1.9986 1.9986 2.0192 2.0192 2.2058 2.2058 6.5562 6.5562 6.5879 6.5879 9.1858 9.1858 13.0477 13.0477 13.3610 13.3610 13.4411 13.4411 k = 0.0377-0.0463-0.0290 ( 1748 PWs) bands (ev): -12.1693 -12.1693 -10.0091 -10.0091 -2.1977 -2.1977 -1.2674 -1.2674 -0.9399 -0.9399 -0.5191 -0.5191 -0.3415 -0.3415 0.0943 0.0943 1.9921 1.9921 2.0202 2.0202 2.2124 2.2124 6.5431 6.5431 6.5765 6.5765 9.1988 9.1988 13.0630 13.0630 13.3315 13.3315 13.4410 13.4410 k = 0.0472-0.0578-0.0362 ( 1747 PWs) bands (ev): -12.1669 -12.1669 -10.0090 -10.0090 -2.1894 -2.1894 -1.2678 -1.2678 -0.9423 -0.9423 -0.5195 -0.5195 -0.3446 -0.3446 0.0906 0.0906 1.9829 1.9829 2.0225 2.0225 2.2211 2.2211 6.5259 6.5259 6.5625 6.5625 9.2153 9.2153 13.0788 13.0788 13.2965 13.2965 13.4444 13.4444 k = 0.0566-0.0694-0.0434 ( 1751 PWs) bands (ev): -12.1640 -12.1640 -10.0089 -10.0089 -2.1793 -2.1793 -1.2685 -1.2685 -0.9452 -0.9452 -0.5201 -0.5201 -0.3484 -0.3484 0.0861 0.0861 1.9713 1.9713 2.0258 2.0258 2.2316 2.2316 6.5044 6.5044 6.5460 6.5460 9.2351 9.2351 13.0878 13.0878 13.2656 13.2656 13.4503 13.4503 k = 0.0660-0.0809-0.0507 ( 1747 PWs) bands (ev): -12.1607 -12.1607 -10.0087 -10.0087 -2.1674 -2.1674 -1.2692 -1.2692 -0.9485 -0.9485 -0.5206 -0.5206 -0.3528 -0.3528 0.0809 0.0809 1.9573 1.9573 2.0299 2.0299 2.2441 2.2441 6.4789 6.4789 6.5272 6.5272 9.2579 9.2579 13.0767 13.0767 13.2539 13.2539 13.4584 13.4584 k = 0.0755-0.0925-0.0579 ( 1749 PWs) bands (ev): -12.1569 -12.1569 -10.0085 -10.0085 -2.1537 -2.1537 -1.2701 -1.2701 -0.9522 -0.9522 -0.5214 -0.5214 -0.3577 -0.3577 0.0749 0.0749 1.9412 1.9412 2.0347 2.0347 2.2584 2.2584 6.4495 6.4495 6.5061 6.5061 9.2836 9.2836 13.0392 13.0392 13.2687 13.2687 13.4685 13.4685 k = 0.0849-0.1041-0.0652 ( 1751 PWs) bands (ev): -12.1525 -12.1525 -10.0082 -10.0082 -2.1384 -2.1384 -1.2713 -1.2713 -0.9563 -0.9563 -0.5222 -0.5222 -0.3631 -0.3631 0.0682 0.0682 1.9232 1.9232 2.0403 2.0403 2.2745 2.2745 6.4163 6.4163 6.4828 6.4828 9.3116 9.3116 12.9848 12.9848 13.3013 13.3013 13.4808 13.4808 k = 0.0943-0.1156-0.0724 ( 1747 PWs) bands (ev): -12.1478 -12.1478 -10.0080 -10.0080 -2.1213 -2.1213 -1.2726 -1.2726 -0.9606 -0.9606 -0.5232 -0.5232 -0.3689 -0.3689 0.0609 0.0609 1.9033 1.9033 2.0464 2.0464 2.2925 2.2925 6.3798 6.3798 6.4574 6.4574 9.3419 9.3419 12.9224 12.9224 13.3432 13.3432 13.4958 13.4958 k = 0.1038-0.1272-0.0797 ( 1748 PWs) bands (ev): -12.1425 -12.1425 -10.0077 -10.0077 -2.1026 -2.1026 -1.2743 -1.2743 -0.9652 -0.9652 -0.5245 -0.5245 -0.3750 -0.3750 0.0530 0.0530 1.8818 1.8818 2.0532 2.0532 2.3120 2.3120 6.3399 6.3399 6.4298 6.4298 9.3738 9.3738 12.8562 12.8562 13.3890 13.3890 13.5149 13.5149 k = 0.1132-0.1388-0.0869 ( 1743 PWs) bands (ev): -12.1369 -12.1369 -10.0074 -10.0074 -2.0823 -2.0823 -1.2761 -1.2761 -0.9699 -0.9699 -0.5260 -0.5260 -0.3813 -0.3813 0.0445 0.0445 1.8587 1.8587 2.0606 2.0606 2.3332 2.3332 6.2972 6.2972 6.4002 6.4002 9.4071 9.4071 12.7885 12.7885 13.4340 13.4340 13.5414 13.5414 k = 0.1226-0.1503-0.0941 ( 1743 PWs) bands (ev): -12.1308 -12.1308 -10.0071 -10.0071 -2.0604 -2.0604 -1.2783 -1.2783 -0.9749 -0.9749 -0.5280 -0.5280 -0.3876 -0.3876 0.0355 0.0355 1.8342 1.8342 2.0686 2.0686 2.3559 2.3559 6.2517 6.2517 6.3686 6.3686 9.4411 9.4411 12.7208 12.7208 13.4723 13.4723 13.5797 13.5797 k = 0.1321-0.1619-0.1014 ( 1741 PWs) bands (ev): -12.1243 -12.1243 -10.0067 -10.0067 -2.0371 -2.0371 -1.2808 -1.2808 -0.9799 -0.9799 -0.5304 -0.5304 -0.3938 -0.3938 0.0260 0.0260 1.8085 1.8085 2.0770 2.0770 2.3799 2.3799 6.2036 6.2036 6.3351 6.3351 9.4754 9.4754 12.6541 12.6541 13.5018 13.5018 13.6314 13.6314 k = 0.1415-0.1734-0.1086 ( 1737 PWs) bands (ev): -12.1175 -12.1175 -10.0064 -10.0064 -2.0124 -2.0124 -1.2836 -1.2836 -0.9850 -0.9850 -0.5336 -0.5336 -0.3996 -0.3996 0.0161 0.0161 1.7817 1.7817 2.0860 2.0860 2.4054 2.4054 6.1533 6.1533 6.2999 6.2999 9.5095 9.5095 12.5893 12.5893 13.5254 13.5254 13.6929 13.6929 k = 0.1509-0.1850-0.1159 ( 1735 PWs) bands (ev): -12.1103 -12.1103 -10.0060 -10.0060 -1.9864 -1.9864 -1.2866 -1.2866 -0.9901 -0.9901 -0.5376 -0.5376 -0.4048 -0.4048 0.0058 0.0058 1.7538 1.7538 2.0955 2.0955 2.4321 2.4321 6.1010 6.1010 6.2631 6.2631 9.5426 9.5426 12.5273 12.5273 13.5461 13.5461 13.7605 13.7605 k = 0.1604-0.1966-0.1231 ( 1737 PWs) bands (ev): -12.1028 -12.1028 -10.0056 -10.0056 -1.9593 -1.9593 -1.2898 -1.2898 -0.9952 -0.9952 -0.5427 -0.5427 -0.4093 -0.4093 -0.0047 -0.0047 1.7251 1.7251 2.1054 2.1054 2.4599 2.4599 6.0467 6.0467 6.2245 6.2245 9.5743 9.5743 12.4687 12.4687 13.5655 13.5655 13.8319 13.8319 k = 0.1698-0.2081-0.1303 ( 1739 PWs) bands (ev): -12.0949 -12.0949 -10.0052 -10.0052 -1.9311 -1.9311 -1.2932 -1.2932 -1.0003 -1.0003 -0.5490 -0.5490 -0.4128 -0.4128 -0.0155 -0.0155 1.6957 1.6957 2.1157 2.1157 2.4888 2.4888 5.9907 5.9907 6.1846 6.1846 9.6037 9.6037 12.4142 12.4142 13.5846 13.5846 13.9059 13.9059 k = 0.1792-0.2197-0.1376 ( 1733 PWs) bands (ev): -12.0868 -12.0868 -10.0047 -10.0047 -1.9021 -1.9021 -1.2966 -1.2966 -1.0052 -1.0052 -0.5565 -0.5565 -0.4150 -0.4150 -0.0264 -0.0264 1.6655 1.6655 2.1266 2.1266 2.5188 2.5188 5.9334 5.9334 6.1434 6.1434 9.6304 9.6304 12.3645 12.3645 13.6035 13.6035 13.9815 13.9815 k = 0.1887-0.2313-0.1448 ( 1738 PWs) bands (ev): -12.0785 -12.0785 -10.0043 -10.0043 -1.8723 -1.8723 -1.3001 -1.3001 -1.0100 -1.0100 -0.5655 -0.5655 -0.4160 -0.4160 -0.0374 -0.0374 1.6348 1.6348 2.1377 2.1377 2.5496 2.5496 5.8745 5.8745 6.1010 6.1010 9.6537 9.6537 12.3201 12.3201 13.6225 13.6225 14.0579 14.0579 k = 0.1981-0.2428-0.1521 ( 1730 PWs) bands (ev): -12.0699 -12.0699 -10.0039 -10.0039 -1.8421 -1.8421 -1.3032 -1.3032 -1.0145 -1.0145 -0.5757 -0.5757 -0.4157 -0.4157 -0.0483 -0.0483 1.6036 1.6036 2.1493 2.1493 2.5813 2.5813 5.8148 5.8148 6.0576 6.0576 9.6729 9.6729 12.2817 12.2817 13.6415 13.6415 14.1344 14.1344 k = 0.2075-0.2544-0.1593 ( 1730 PWs) bands (ev): -12.0611 -12.0611 -10.0034 -10.0034 -1.8116 -1.8116 -1.3061 -1.3061 -1.0188 -1.0188 -0.5871 -0.5871 -0.4142 -0.4142 -0.0593 -0.0593 1.5720 1.5720 2.1612 2.1612 2.6137 2.6137 5.7541 5.7541 6.0133 6.0133 9.6876 9.6876 12.2495 12.2495 13.6606 13.6606 14.2104 14.2104 k = 0.2170-0.2660-0.1666 ( 1733 PWs) bands (ev): -12.0521 -12.0521 -10.0030 -10.0030 -1.7813 -1.7813 -1.3084 -1.3084 -1.0228 -1.0228 -0.5996 -0.5996 -0.4117 -0.4117 -0.0701 -0.0701 1.5401 1.5401 2.1733 2.1733 2.6467 2.6467 5.6926 5.6926 5.9682 5.9682 9.6972 9.6972 12.2238 12.2238 13.6798 13.6798 14.2850 14.2850 k = 0.2264-0.2775-0.1738 ( 1737 PWs) bands (ev): -12.0430 -12.0430 -10.0025 -10.0025 -1.7516 -1.7516 -1.3099 -1.3099 -1.0264 -1.0264 -0.6131 -0.6131 -0.4081 -0.4081 -0.0807 -0.0807 1.5078 1.5078 2.1857 2.1857 2.6803 2.6803 5.6305 5.6305 5.9224 5.9224 9.7016 9.7016 12.2048 12.2048 13.6990 13.6990 14.3574 14.3574 k = 0.2358-0.2891-0.1810 ( 1735 PWs) bands (ev): -12.0338 -12.0338 -10.0021 -10.0021 -1.7228 -1.7228 -1.3103 -1.3103 -1.0293 -1.0293 -0.6273 -0.6273 -0.4036 -0.4036 -0.0909 -0.0909 1.4753 1.4753 2.1984 2.1984 2.7144 2.7144 5.5681 5.5681 5.8762 5.8762 9.7006 9.7006 12.1926 12.1926 13.7182 13.7182 14.4268 14.4268 k = 0.2453-0.3006-0.1883 ( 1735 PWs) bands (ev): -12.0245 -12.0245 -10.0016 -10.0016 -1.6955 -1.6955 -1.3094 -1.3094 -1.0314 -1.0314 -0.6420 -0.6420 -0.3983 -0.3983 -0.1009 -0.1009 1.4425 1.4425 2.2113 2.2113 2.7490 2.7490 5.5054 5.5054 5.8297 5.8297 9.6942 9.6942 12.1869 12.1869 13.7374 13.7374 14.4921 14.4921 k = 0.2547-0.3122-0.1955 ( 1737 PWs) bands (ev): -12.0152 -12.0152 -10.0011 -10.0011 -1.6703 -1.6703 -1.3069 -1.3069 -1.0325 -1.0325 -0.6572 -0.6572 -0.3923 -0.3923 -0.1104 -0.1104 1.4095 1.4095 2.2244 2.2244 2.7840 2.7840 5.4425 5.4425 5.7829 5.7829 9.6824 9.6824 12.1873 12.1873 13.7564 13.7564 14.5522 14.5522 k = 0.2642-0.3238-0.2028 ( 1743 PWs) bands (ev): -12.0059 -12.0059 -10.0007 -10.0007 -1.6477 -1.6477 -1.3027 -1.3027 -1.0322 -1.0322 -0.6725 -0.6725 -0.3858 -0.3858 -0.1196 -0.1196 1.3762 1.3762 2.2377 2.2377 2.8191 2.8191 5.3796 5.3796 5.7361 5.7361 9.6657 9.6657 12.1934 12.1934 13.7753 13.7753 14.6060 14.6060 k = 0.2736-0.3353-0.2100 ( 1741 PWs) bands (ev): -11.9965 -11.9965 -10.0002 -10.0002 -1.6282 -1.6282 -1.2969 -1.2969 -1.0300 -1.0300 -0.6879 -0.6879 -0.3787 -0.3787 -0.1281 -0.1281 1.3428 1.3428 2.2511 2.2511 2.8546 2.8546 5.3169 5.3169 5.6894 5.6894 9.6443 9.6443 12.2046 12.2046 13.7939 13.7939 14.6520 14.6520 k = 0.2830-0.3469-0.2172 ( 1743 PWs) bands (ev): -11.9873 -11.9873 -9.9998 -9.9998 -1.6121 -1.6121 -1.2896 -1.2896 -1.0256 -1.0256 -0.7030 -0.7030 -0.3712 -0.3712 -0.1362 -0.1362 1.3091 1.3091 2.2646 2.2646 2.8901 2.8901 5.2546 5.2546 5.6430 5.6430 9.6189 9.6189 12.2201 12.2201 13.8123 13.8123 14.6893 14.6893 k = 0.2925-0.3585-0.2245 ( 1743 PWs) bands (ev): -11.9781 -11.9781 -9.9994 -9.9994 -1.5995 -1.5995 -1.2817 -1.2817 -1.0184 -1.0184 -0.7176 -0.7176 -0.3634 -0.3634 -0.1435 -0.1435 1.2753 1.2753 2.2782 2.2782 2.9258 2.9258 5.1928 5.1928 5.5970 5.5970 9.5900 9.5900 12.2391 12.2391 13.8304 13.8304 14.7170 14.7170 k = 0.3019-0.3700-0.2317 ( 1745 PWs) bands (ev): -11.9690 -11.9690 -9.9989 -9.9989 -1.5902 -1.5902 -1.2738 -1.2738 -1.0081 -1.0081 -0.7313 -0.7313 -0.3555 -0.3555 -0.1502 -0.1502 1.2412 1.2412 2.2917 2.2917 2.9614 2.9614 5.1314 5.1314 5.5515 5.5515 9.5582 9.5582 12.2610 12.2610 13.8481 13.8481 14.7348 14.7348 k = 0.3113-0.3816-0.2390 ( 1748 PWs) bands (ev): -11.9601 -11.9601 -9.9985 -9.9985 -1.5839 -1.5839 -1.2669 -1.2669 -0.9948 -0.9948 -0.7436 -0.7436 -0.3476 -0.3476 -0.1560 -0.1560 1.2070 1.2070 2.3052 2.3052 2.9971 2.9971 5.0708 5.0708 5.5066 5.5066 9.5240 9.5240 12.2848 12.2848 13.8654 13.8654 14.7434 14.7434 k = 0.3208-0.3931-0.2462 ( 1748 PWs) bands (ev): -11.9514 -11.9514 -9.9981 -9.9981 -1.5800 -1.5800 -1.2615 -1.2615 -0.9788 -0.9788 -0.7537 -0.7537 -0.3396 -0.3396 -0.1611 -0.1611 1.1725 1.1725 2.3187 2.3187 3.0326 3.0326 5.0110 5.0110 5.4627 5.4627 9.4880 9.4880 12.3099 12.3099 13.8822 13.8822 14.7439 14.7439 k = 0.3302-0.4047-0.2535 ( 1750 PWs) bands (ev): -11.9429 -11.9429 -9.9977 -9.9977 -1.5781 -1.5781 -1.2580 -1.2580 -0.9616 -0.9616 -0.7606 -0.7606 -0.3319 -0.3319 -0.1652 -0.1652 1.1379 1.1379 2.3321 2.3321 3.0680 3.0680 4.9521 4.9521 5.4197 5.4197 9.4509 9.4509 12.3354 12.3354 13.8985 13.8985 14.7380 14.7380 k = 0.3396-0.4163-0.2607 ( 1750 PWs) bands (ev): -11.9346 -11.9346 -9.9974 -9.9974 -1.5779 -1.5779 -1.2564 -1.2564 -0.9452 -0.9452 -0.7625 -0.7625 -0.3243 -0.3243 -0.1683 -0.1683 1.1030 1.1030 2.3453 2.3453 3.1032 3.1032 4.8944 4.8944 5.3779 5.3779 9.4131 9.4131 12.3609 12.3609 13.9143 13.9143 14.7278 14.7278 k = 0.3491-0.4278-0.2679 ( 1744 PWs) bands (ev): -11.9267 -11.9267 -9.9970 -9.9970 -1.5787 -1.5787 -1.2564 -1.2564 -0.9319 -0.9319 -0.7577 -0.7577 -0.3171 -0.3171 -0.1702 -0.1702 1.0680 1.0680 2.3582 2.3582 3.1381 3.1381 4.8378 4.8378 5.3374 5.3374 9.3752 9.3752 12.3857 12.3857 13.9294 13.9294 14.7149 14.7149 k = 0.3585-0.4394-0.2752 ( 1742 PWs) bands (ev): -11.9190 -11.9190 -9.9967 -9.9967 -1.5805 -1.5805 -1.2579 -1.2579 -0.9239 -0.9239 -0.7449 -0.7449 -0.3102 -0.3102 -0.1710 -0.1710 1.0329 1.0329 2.3709 2.3709 3.1725 3.1725 4.7826 4.7826 5.2983 5.2983 9.3376 9.3376 12.4093 12.4093 13.9439 13.9439 14.7008 14.7008 k = 0.3679-0.4510-0.2824 ( 1748 PWs) bands (ev): -11.9117 -11.9117 -9.9963 -9.9963 -1.5829 -1.5829 -1.2606 -1.2606 -0.9214 -0.9214 -0.7246 -0.7246 -0.3039 -0.3039 -0.1706 -0.1706 0.9976 0.9976 2.3832 2.3832 3.2066 3.2066 4.7289 4.7289 5.2608 5.2608 9.3007 9.3007 12.4314 12.4314 13.9576 13.9576 14.6865 14.6865 k = 0.3774-0.4625-0.2897 ( 1746 PWs) bands (ev): -11.9047 -11.9047 -9.9960 -9.9960 -1.5857 -1.5857 -1.2640 -1.2640 -0.9230 -0.9230 -0.6986 -0.6986 -0.2980 -0.2980 -0.1689 -0.1689 0.9625 0.9625 2.3951 2.3951 3.2400 3.2400 4.6768 4.6768 5.2251 5.2251 9.2649 9.2649 12.4518 12.4518 13.9706 13.9706 14.6732 14.6732 k = 0.3868-0.4741-0.2969 ( 1747 PWs) bands (ev): -11.8982 -11.8982 -9.9957 -9.9957 -1.5888 -1.5888 -1.2681 -1.2681 -0.9274 -0.9274 -0.6691 -0.6691 -0.2924 -0.2924 -0.1660 -0.1660 0.9274 0.9274 2.4066 2.4066 3.2729 3.2729 4.6266 4.6266 5.1912 5.1912 9.2306 9.2306 12.4702 12.4702 13.9829 13.9829 14.6611 14.6611 k = 0.3962-0.4857-0.3041 ( 1745 PWs) bands (ev): -11.8920 -11.8920 -9.9955 -9.9955 -1.5920 -1.5920 -1.2725 -1.2725 -0.9332 -0.9332 -0.6381 -0.6381 -0.2871 -0.2871 -0.1616 -0.1616 0.8926 0.8926 2.4174 2.4174 3.3049 3.3049 4.5783 4.5783 5.1595 5.1595 9.1979 9.1979 12.4865 12.4865 13.9943 13.9943 14.6506 14.6506 k = 0.4057-0.4972-0.3114 ( 1743 PWs) bands (ev): -11.8863 -11.8863 -9.9952 -9.9952 -1.5951 -1.5951 -1.2771 -1.2771 -0.9395 -0.9395 -0.6070 -0.6070 -0.2820 -0.2820 -0.1560 -0.1560 0.8583 0.8583 2.4277 2.4277 3.3359 3.3359 4.5323 4.5323 5.1299 5.1299 9.1673 9.1673 12.5008 12.5008 14.0049 14.0049 14.6419 14.6419 k = 0.4151-0.5088-0.3186 ( 1744 PWs) bands (ev): -11.8811 -11.8811 -9.9950 -9.9950 -1.5982 -1.5982 -1.2818 -1.2818 -0.9461 -0.9461 -0.5770 -0.5770 -0.2770 -0.2770 -0.1492 -0.1492 0.8248 0.8248 2.4372 2.4372 3.3658 3.3658 4.4887 4.4887 5.1027 5.1027 9.1389 9.1389 12.5131 12.5131 14.0145 14.0145 14.6348 14.6348 k = 0.4245-0.5203-0.3259 ( 1746 PWs) bands (ev): -11.8764 -11.8764 -9.9948 -9.9948 -1.6010 -1.6010 -1.2863 -1.2863 -0.9523 -0.9523 -0.5490 -0.5490 -0.2721 -0.2721 -0.1412 -0.1412 0.7923 0.7923 2.4460 2.4460 3.3943 3.3943 4.4478 4.4478 5.0779 5.0779 9.1129 9.1129 12.5235 12.5235 14.0232 14.0232 14.6293 14.6293 k = 0.4340-0.5319-0.3331 ( 1748 PWs) bands (ev): -11.8722 -11.8722 -9.9946 -9.9946 -1.6037 -1.6037 -1.2905 -1.2905 -0.9581 -0.9581 -0.5238 -0.5238 -0.2671 -0.2671 -0.1321 -0.1321 0.7613 0.7613 2.4539 2.4539 3.4210 3.4210 4.4100 4.4100 5.0557 5.0557 9.0896 9.0896 12.5321 12.5321 14.0309 14.0309 14.6252 14.6252 k = 0.4434-0.5435-0.3404 ( 1750 PWs) bands (ev): -11.8685 -11.8685 -9.9945 -9.9945 -1.6061 -1.6061 -1.2944 -1.2944 -0.9634 -0.9634 -0.5019 -0.5019 -0.2621 -0.2621 -0.1222 -0.1222 0.7323 0.7323 2.4609 2.4609 3.4457 3.4457 4.3757 4.3757 5.0362 5.0362 9.0691 9.0691 12.5391 12.5391 14.0377 14.0377 14.6222 14.6222 k = 0.4528-0.5550-0.3476 ( 1750 PWs) bands (ev): -11.8654 -11.8654 -9.9943 -9.9943 -1.6082 -1.6082 -1.2978 -1.2978 -0.9679 -0.9679 -0.4836 -0.4836 -0.2574 -0.2574 -0.1119 -0.1119 0.7059 0.7059 2.4670 2.4670 3.4679 3.4679 4.3453 4.3453 5.0195 5.0195 9.0515 9.0515 12.5446 12.5446 14.0435 14.0435 14.6203 14.6203 k = 0.4623-0.5666-0.3548 ( 1746 PWs) bands (ev): -11.8628 -11.8628 -9.9942 -9.9942 -1.6100 -1.6100 -1.3007 -1.3007 -0.9716 -0.9716 -0.4689 -0.4689 -0.2530 -0.2530 -0.1018 -0.1018 0.6829 0.6829 2.4721 2.4721 3.4871 3.4871 4.3194 4.3194 5.0058 5.0058 9.0370 9.0370 12.5489 12.5489 14.0482 14.0482 14.6190 14.6190 k = 0.4717-0.5782-0.3621 ( 1746 PWs) bands (ev): -11.8607 -11.8607 -9.9941 -9.9941 -1.6113 -1.6113 -1.3030 -1.3030 -0.9746 -0.9746 -0.4579 -0.4579 -0.2494 -0.2494 -0.0926 -0.0926 0.6638 0.6638 2.4761 2.4761 3.5028 3.5028 4.2985 4.2985 4.9950 4.9950 9.0256 9.0256 12.5521 12.5521 14.0519 14.0519 14.6183 14.6183 k = 0.4811-0.5897-0.3693 ( 1747 PWs) bands (ev): -11.8593 -11.8593 -9.9941 -9.9941 -1.6123 -1.6123 -1.3047 -1.3047 -0.9767 -0.9767 -0.4503 -0.4503 -0.2466 -0.2466 -0.0852 -0.0852 0.6495 0.6495 2.4789 2.4789 3.5144 3.5144 4.2830 4.2830 4.9873 4.9873 9.0174 9.0174 12.5543 12.5543 14.0546 14.0546 14.6178 14.6178 k = 0.4906-0.6013-0.3766 ( 1752 PWs) bands (ev): -11.8584 -11.8584 -9.9941 -9.9941 -1.6130 -1.6130 -1.3057 -1.3057 -0.9780 -0.9780 -0.4458 -0.4458 -0.2450 -0.2450 -0.0804 -0.0804 0.6405 0.6405 2.4808 2.4808 3.5216 3.5216 4.2735 4.2735 4.9826 4.9826 9.0125 9.0125 12.5555 12.5555 14.0562 14.0562 14.6176 14.6176 k = 0.5000-0.6128-0.3838 ( 1746 PWs) bands (ev): -11.8581 -11.8581 -9.9940 -9.9940 -1.6131 -1.6131 -1.3060 -1.3060 -0.9784 -0.9784 -0.4442 -0.4442 -0.2443 -0.2443 -0.0787 -0.0787 0.6375 0.6375 2.4813 2.4813 3.5240 3.5240 4.2703 4.2703 4.9811 4.9811 9.0108 9.0108 12.5560 12.5560 14.0567 14.0567 14.6175 14.6175 k = 0.5000-0.6128-0.3838 ( 1746 PWs) bands (ev): -11.8581 -11.8581 -9.9940 -9.9940 -1.6131 -1.6131 -1.3060 -1.3060 -0.9784 -0.9784 -0.4442 -0.4442 -0.2443 -0.2443 -0.0787 -0.0787 0.6375 0.6375 2.4813 2.4813 3.5240 3.5240 4.2703 4.2703 4.9811 4.9811 9.0108 9.0108 12.5560 12.5560 14.0567 14.0567 14.6175 14.6175 k = 0.5000-0.6040-0.3980 ( 1756 PWs) bands (ev): -11.8581 -11.8581 -9.9940 -9.9940 -1.6127 -1.6127 -1.3062 -1.3062 -0.9788 -0.9788 -0.4446 -0.4446 -0.2520 -0.2520 -0.0698 -0.0698 0.6376 0.6376 2.4795 2.4795 3.5227 3.5227 4.2718 4.2718 4.9790 4.9790 9.0128 9.0128 12.5585 12.5585 14.0544 14.0544 14.6168 14.6168 k = 0.5000-0.5951-0.4121 ( 1752 PWs) bands (ev): -11.8579 -11.8579 -9.9937 -9.9937 -1.6110 -1.6110 -1.3065 -1.3065 -0.9799 -0.9799 -0.4454 -0.4454 -0.2706 -0.2706 -0.0468 -0.0468 0.6378 0.6378 2.4743 2.4743 3.5191 3.5191 4.2764 4.2764 4.9733 4.9733 9.0187 9.0187 12.5659 12.5659 14.0475 14.0475 14.6150 14.6150 k = 0.5000-0.5863-0.4263 ( 1752 PWs) bands (ev): -11.8576 -11.8576 -9.9933 -9.9933 -1.6082 -1.6082 -1.3071 -1.3071 -0.9817 -0.9817 -0.4468 -0.4468 -0.2947 -0.2947 -0.0155 -0.0155 0.6382 0.6382 2.4658 2.4658 3.5129 3.5129 4.2839 4.2839 4.9637 4.9637 9.0283 9.0283 12.5782 12.5782 14.0364 14.0364 14.6118 14.6118 k = 0.5000-0.5774-0.4404 ( 1752 PWs) bands (ev): -11.8572 -11.8572 -9.9928 -9.9928 -1.6044 -1.6044 -1.3080 -1.3080 -0.9841 -0.9841 -0.4492 -0.4492 -0.3203 -0.3203 0.0204 0.0204 0.6388 0.6388 2.4541 2.4541 3.5043 3.5043 4.2944 4.2944 4.9507 4.9507 9.0418 9.0418 12.5950 12.5950 14.0213 14.0213 14.6073 14.6073 k = 0.5000-0.5685-0.4546 ( 1752 PWs) bands (ev): -11.8567 -11.8567 -9.9920 -9.9920 -1.5995 -1.5995 -1.3093 -1.3093 -0.9869 -0.9869 -0.4529 -0.4529 -0.3452 -0.3452 0.0592 0.0592 0.6396 0.6396 2.4392 2.4392 3.4930 3.4930 4.3077 4.3077 4.9343 4.9343 9.0588 9.0588 12.6158 12.6158 14.0031 14.0031 14.6015 14.6015 k = 0.5000-0.5597-0.4687 ( 1752 PWs) bands (ev): -11.8561 -11.8561 -9.9912 -9.9912 -1.5937 -1.5937 -1.3110 -1.3110 -0.9899 -0.9899 -0.4587 -0.4587 -0.3677 -0.3677 0.0996 0.0996 0.6406 0.6406 2.4215 2.4215 3.4791 3.4791 4.3237 4.3237 4.9150 4.9150 9.0792 9.0792 12.6401 12.6401 13.9825 13.9825 14.5944 14.5944 k = 0.5000-0.5508-0.4829 ( 1752 PWs) bands (ev): -11.8554 -11.8554 -9.9902 -9.9902 -1.5870 -1.5870 -1.3134 -1.3134 -0.9931 -0.9931 -0.4676 -0.4676 -0.3863 -0.3863 0.1413 0.1413 0.6418 0.6418 2.4012 2.4012 3.4624 3.4624 4.3424 4.3424 4.8930 4.8930 9.1029 9.1029 12.6671 12.6671 13.9605 13.9605 14.5859 14.5859 k = 0.5000-0.5419-0.4970 ( 1752 PWs) bands (ev): -11.8547 -11.8547 -9.9891 -9.9891 -1.5795 -1.5795 -1.3165 -1.3165 -0.9960 -0.9960 -0.4801 -0.4801 -0.4002 -0.4002 0.1837 0.1837 0.6434 0.6434 2.3784 2.3784 3.4427 3.4427 4.3635 4.3635 4.8688 4.8688 9.1296 9.1296 12.6958 12.6958 13.9383 13.9383 14.5760 14.5760 k = 0.5000-0.5331-0.5112 ( 1754 PWs) bands (ev): -11.8538 -11.8538 -9.9878 -9.9878 -1.5712 -1.5712 -1.3204 -1.3204 -0.9985 -0.9985 -0.4961 -0.4961 -0.4095 -0.4095 0.2265 0.2265 0.6453 0.6453 2.3535 2.3535 3.4200 3.4200 4.3870 4.3870 4.8428 4.8428 9.1590 9.1590 12.7250 12.7250 13.9173 13.9173 14.5647 14.5647 k = 0.5000-0.5242-0.5253 ( 1752 PWs) bands (ev): -11.8528 -11.8528 -9.9865 -9.9865 -1.5623 -1.5623 -1.3252 -1.3252 -1.0003 -1.0003 -0.5140 -0.5140 -0.4154 -0.4154 0.2694 0.2694 0.6476 0.6476 2.3268 2.3268 3.3942 3.3942 4.4127 4.4127 4.8155 4.8155 9.1911 9.1911 12.7531 12.7531 13.8993 13.8993 14.5520 14.5520 k = 0.5000-0.5154-0.5395 ( 1752 PWs) bands (ev): -11.8518 -11.8518 -9.9850 -9.9850 -1.5530 -1.5530 -1.3310 -1.3310 -1.0012 -1.0012 -0.5328 -0.5328 -0.4192 -0.4192 0.3123 0.3123 0.6505 0.6505 2.2986 2.2986 3.3652 3.3652 4.4405 4.4405 4.7873 4.7873 9.2254 9.2254 12.7783 12.7783 13.8862 13.8862 14.5379 14.5379 k = 0.5000-0.5065-0.5536 ( 1750 PWs) bands (ev): -11.8508 -11.8508 -9.9834 -9.9834 -1.5432 -1.5432 -1.3378 -1.3378 -1.0008 -1.0008 -0.5514 -0.5514 -0.4216 -0.4216 0.3546 0.3546 0.6540 0.6540 2.2693 2.2693 3.3328 3.3328 4.4701 4.4701 4.7588 4.7588 9.2620 9.2620 12.7989 12.7989 13.8799 13.8799 14.5223 14.5223 k = 0.5000-0.4976-0.5678 ( 1754 PWs) bands (ev): -11.8496 -11.8496 -9.9818 -9.9818 -1.5335 -1.5335 -1.3457 -1.3457 -0.9991 -0.9991 -0.5697 -0.5697 -0.4232 -0.4232 0.3962 0.3962 0.6583 0.6583 2.2390 2.2390 3.2969 3.2969 4.5015 4.5015 4.7303 4.7303 9.3004 9.3004 12.8127 12.8127 13.8824 13.8824 14.5051 14.5051 k = 0.5000-0.4888-0.5819 ( 1752 PWs) bands (ev): -11.8485 -11.8485 -9.9802 -9.9802 -1.5237 -1.5237 -1.3543 -1.3543 -0.9958 -0.9958 -0.5872 -0.5872 -0.4242 -0.4242 0.4367 0.4367 0.6636 0.6636 2.2084 2.2084 3.2576 3.2576 4.5342 4.5342 4.7024 4.7024 9.3405 9.3405 12.8184 12.8184 13.8955 13.8955 14.4866 14.4866 k = 0.5000-0.4799-0.5961 ( 1752 PWs) bands (ev): -11.8473 -11.8473 -9.9784 -9.9784 -1.5143 -1.5143 -1.3635 -1.3635 -0.9909 -0.9909 -0.6040 -0.6040 -0.4247 -0.4247 0.4755 0.4755 0.6702 0.6702 2.1777 2.1777 3.2147 3.2147 4.5679 4.5679 4.6759 4.6759 9.3822 9.3822 12.8148 12.8148 13.9199 13.9199 14.4666 14.4666 k = 0.5000-0.4710-0.6102 ( 1754 PWs) bands (ev): -11.8461 -11.8461 -9.9767 -9.9767 -1.5059 -1.5059 -1.3728 -1.3728 -0.9845 -0.9845 -0.6198 -0.6198 -0.4248 -0.4248 0.5120 0.5120 0.6785 0.6785 2.1472 2.1472 3.1683 3.1683 4.6002 4.6002 4.6532 4.6532 9.4253 9.4253 12.8017 12.8017 13.9558 13.9558 14.4451 14.4451 k = 0.5000-0.4622-0.6244 ( 1748 PWs) bands (ev): -11.8449 -11.8449 -9.9750 -9.9750 -1.4987 -1.4987 -1.3816 -1.3816 -0.9763 -0.9763 -0.6347 -0.6347 -0.4245 -0.4245 0.5456 0.5456 0.6891 0.6891 2.1176 2.1176 3.1184 3.1184 4.6110 4.6110 4.6546 4.6546 9.4695 9.4695 12.7795 12.7795 14.0029 14.0029 14.4223 14.4223 k = 0.5000-0.4533-0.6386 ( 1754 PWs) bands (ev): -11.8437 -11.8437 -9.9732 -9.9732 -1.4939 -1.4939 -1.3892 -1.3892 -0.9668 -0.9668 -0.6488 -0.6488 -0.4240 -0.4240 0.5754 0.5754 0.7025 0.7025 2.0890 2.0890 3.0652 3.0652 4.5932 4.5932 4.6872 4.6872 9.5148 9.5148 12.7493 12.7493 14.0596 14.0596 14.3981 14.3981 k = 0.5000-0.4444-0.6527 ( 1756 PWs) bands (ev): -11.8425 -11.8425 -9.9715 -9.9715 -1.4921 -1.4921 -1.3943 -1.3943 -0.9558 -0.9558 -0.6620 -0.6620 -0.4231 -0.4231 0.6009 0.6009 0.7190 0.7190 2.0618 2.0618 3.0087 3.0087 4.5724 4.5724 4.7255 4.7255 9.5611 9.5611 12.7123 12.7123 14.1248 14.1248 14.3727 14.3727 k = 0.5000-0.4356-0.6669 ( 1754 PWs) bands (ev): -11.8413 -11.8413 -9.9699 -9.9699 -1.4943 -1.4943 -1.3961 -1.3961 -0.9435 -0.9435 -0.6743 -0.6743 -0.4218 -0.4218 0.6223 0.6223 0.7383 0.7383 2.0367 2.0367 2.9492 2.9492 4.5526 4.5526 4.7654 4.7654 9.6082 9.6082 12.6698 12.6698 14.1964 14.1964 14.3463 14.3463 k = 0.5000-0.4267-0.6810 ( 1752 PWs) bands (ev): -11.8403 -11.8403 -9.9683 -9.9683 -1.5003 -1.5003 -1.3946 -1.3946 -0.9300 -0.9300 -0.6857 -0.6857 -0.4202 -0.4202 0.6403 0.6403 0.7593 0.7593 2.0138 2.0138 2.8869 2.8869 4.5343 4.5343 4.8064 4.8064 9.6561 9.6561 12.6230 12.6230 14.2703 14.2703 14.3217 14.3217 k = 0.5000-0.4179-0.6952 ( 1754 PWs) bands (ev): -11.8392 -11.8392 -9.9668 -9.9668 -1.5095 -1.5095 -1.3907 -1.3907 -0.9157 -0.9157 -0.6964 -0.6964 -0.4184 -0.4184 0.6562 0.6562 0.7807 0.7807 1.9938 1.9938 2.8219 2.8219 4.5178 4.5178 4.8482 4.8482 9.7047 9.7047 12.5730 12.5730 14.2837 14.2837 14.3601 14.3601 k = 0.5000-0.4090-0.7093 ( 1750 PWs) bands (ev): -11.8383 -11.8383 -9.9654 -9.9654 -1.5207 -1.5207 -1.3849 -1.3849 -0.9006 -0.9006 -0.7060 -0.7060 -0.4162 -0.4162 0.6710 0.6710 0.8012 0.8012 1.9769 1.9769 2.7545 2.7545 4.5031 4.5031 4.8905 4.8905 9.7539 9.7539 12.5208 12.5208 14.2551 14.2551 14.4419 14.4419 k = 0.5000-0.4001-0.7235 ( 1754 PWs) bands (ev): -11.8374 -11.8374 -9.9641 -9.9641 -1.5334 -1.5334 -1.3783 -1.3783 -0.8851 -0.8851 -0.7149 -0.7149 -0.4137 -0.4137 0.6854 0.6854 0.8198 0.8198 1.9634 1.9634 2.6851 2.6851 4.4902 4.4902 4.9332 4.9332 9.8037 9.8037 12.4670 12.4670 14.2239 14.2239 14.5261 14.5261 k = 0.5000-0.3913-0.7376 ( 1754 PWs) bands (ev): -11.8367 -11.8367 -9.9630 -9.9630 -1.5467 -1.5467 -1.3711 -1.3711 -0.8694 -0.8694 -0.7227 -0.7227 -0.4109 -0.4109 0.7002 0.7002 0.8360 0.8360 1.9535 1.9535 2.6137 2.6137 4.4791 4.4791 4.9761 4.9761 9.8540 9.8540 12.4125 12.4125 14.1914 14.1914 14.6101 14.6101 k = 0.5000-0.3824-0.7518 ( 1750 PWs) bands (ev): -11.8360 -11.8360 -9.9620 -9.9620 -1.5602 -1.5602 -1.3637 -1.3637 -0.8537 -0.8537 -0.7294 -0.7294 -0.4077 -0.4077 0.7155 0.7155 0.8494 0.8494 1.9475 1.9475 2.5409 2.5409 4.4698 4.4698 5.0192 5.0192 9.9050 9.9050 12.3578 12.3578 14.1579 14.1579 14.6922 14.6922 k = 0.5000-0.3735-0.7659 ( 1752 PWs) bands (ev): -11.8355 -11.8355 -9.9612 -9.9612 -1.5740 -1.5740 -1.3564 -1.3564 -0.8385 -0.8385 -0.7349 -0.7349 -0.4043 -0.4043 0.7318 0.7318 0.8597 0.8597 1.9453 1.9453 2.4668 2.4668 4.4621 4.4621 5.0622 5.0622 9.9564 9.9564 12.3033 12.3033 14.1235 14.1235 14.7708 14.7708 k = 0.5000-0.3647-0.7801 ( 1750 PWs) bands (ev): -11.8352 -11.8352 -9.9606 -9.9606 -1.5875 -1.5875 -1.3492 -1.3492 -0.8244 -0.8244 -0.7387 -0.7387 -0.4006 -0.4006 0.7491 0.7491 0.8670 0.8670 1.9467 1.9467 2.3918 2.3918 4.4562 4.4562 5.1051 5.1051 10.0084 10.0084 12.2496 12.2496 14.0883 14.0883 14.8437 14.8437 k = 0.5000-0.3558-0.7942 ( 1746 PWs) bands (ev): -11.8349 -11.8349 -9.9602 -9.9602 -1.6008 -1.6008 -1.3423 -1.3423 -0.8119 -0.8119 -0.7403 -0.7403 -0.3965 -0.3965 0.7675 0.7675 0.8717 0.8717 1.9515 1.9515 2.3163 2.3163 4.4520 4.4520 5.1478 5.1478 10.0608 10.0608 12.1970 12.1970 14.0523 14.0523 14.9090 14.9090 k = 0.5000-0.3470-0.8084 ( 1750 PWs) bands (ev): -11.8349 -11.8349 -9.9601 -9.9601 -1.6137 -1.6137 -1.3356 -1.3356 -0.8022 -0.8022 -0.7393 -0.7393 -0.3923 -0.3923 0.7869 0.7869 0.8740 0.8740 1.9590 1.9590 2.2408 2.2408 4.4494 4.4494 5.1899 5.1899 10.1138 10.1138 12.1459 12.1459 14.0156 14.0156 14.9639 14.9639 k = 0.5000-0.3381-0.8225 ( 1748 PWs) bands (ev): -11.8350 -11.8350 -9.9602 -9.9602 -1.6261 -1.6261 -1.3292 -1.3292 -0.7956 -0.7956 -0.7348 -0.7348 -0.3878 -0.3878 0.8069 0.8069 0.8749 0.8749 1.9681 1.9681 2.1664 2.1664 4.4483 4.4483 5.2316 5.2316 10.1674 10.1674 12.0966 12.0966 13.9783 13.9783 15.0061 15.0061 k = 0.5000-0.3292-0.8367 ( 1750 PWs) bands (ev): -11.8354 -11.8354 -9.9606 -9.9606 -1.6380 -1.6380 -1.3231 -1.3231 -0.7920 -0.7920 -0.7275 -0.7275 -0.3830 -0.3830 0.8260 0.8260 0.8762 0.8762 1.9751 1.9751 2.0966 2.0966 4.4487 4.4487 5.2726 5.2726 10.2215 10.2215 12.0493 12.0493 13.9406 13.9406 15.0331 15.0331 k = 0.5000-0.3204-0.8508 ( 1754 PWs) bands (ev): -11.8359 -11.8359 -9.9613 -9.9613 -1.6494 -1.6494 -1.3174 -1.3174 -0.7906 -0.7906 -0.7184 -0.7184 -0.3782 -0.3782 0.8401 0.8401 0.8825 0.8825 1.9636 1.9636 2.0476 2.0476 4.4506 4.4506 5.3128 5.3128 10.2762 10.2762 12.0045 12.0045 13.9023 13.9023 15.0431 15.0431 k = 0.5000-0.3115-0.8650 ( 1752 PWs) bands (ev): -11.8366 -11.8366 -9.9622 -9.9622 -1.6601 -1.6601 -1.3118 -1.3118 -0.7902 -0.7902 -0.7085 -0.7085 -0.3732 -0.3732 0.8444 0.8444 0.8989 0.8989 1.9111 1.9111 2.0420 2.0420 4.4539 4.4539 5.3523 5.3523 10.3316 10.3316 11.9622 11.9622 13.8637 13.8637 15.0355 15.0355 k = 0.5000-0.3026-0.8791 ( 1754 PWs) bands (ev): -11.8375 -11.8375 -9.9635 -9.9635 -1.6702 -1.6702 -1.3067 -1.3067 -0.7902 -0.7902 -0.6986 -0.6986 -0.3681 -0.3681 0.8423 0.8423 0.9223 0.9223 1.8423 1.8423 2.0550 2.0550 4.4587 4.4587 5.3907 5.3907 10.3875 10.3875 11.9228 11.9228 13.8247 13.8247 15.0107 15.0107 k = 0.8039-0.1944-0.6561 ( 1754 PWs) bands (ev): -11.8375 -11.8375 -9.9635 -9.9635 -1.6702 -1.6702 -1.3067 -1.3067 -0.7902 -0.7902 -0.6986 -0.6986 -0.3681 -0.3681 0.8423 0.8423 0.9223 0.9223 1.8423 1.8423 2.0550 2.0550 4.4587 4.4587 5.3907 5.3907 10.3875 10.3875 11.9228 11.9228 13.8247 13.8247 15.0107 15.0107 k = 0.7984-0.1876-0.6421 ( 1750 PWs) bands (ev): -11.8387 -11.8387 -9.9651 -9.9651 -1.6794 -1.6794 -1.3019 -1.3019 -0.7903 -0.7903 -0.6893 -0.6893 -0.3629 -0.3629 0.8379 0.8379 0.9483 0.9483 1.7720 1.7720 2.0725 2.0725 4.4648 4.4648 5.4274 5.4274 10.4434 10.4434 11.8870 11.8870 13.7860 13.7860 14.9707 14.9707 k = 0.7928-0.1809-0.6282 ( 1754 PWs) bands (ev): -11.8400 -11.8400 -9.9669 -9.9669 -1.6880 -1.6880 -1.2974 -1.2974 -0.7904 -0.7904 -0.6807 -0.6807 -0.3578 -0.3578 0.8327 0.8327 0.9756 0.9756 1.7024 1.7024 2.0917 2.0917 4.4722 4.4722 5.4630 5.4630 10.4998 10.4998 11.8543 11.8543 13.7471 13.7471 14.9169 14.9169 k = 0.7873-0.1741-0.6142 ( 1754 PWs) bands (ev): -11.8416 -11.8416 -9.9691 -9.9691 -1.6958 -1.6958 -1.2931 -1.2931 -0.7902 -0.7902 -0.6729 -0.6729 -0.3527 -0.3527 0.8275 0.8275 1.0028 1.0028 1.6351 1.6351 2.1115 2.1115 4.4810 4.4810 5.4973 5.4973 10.5570 10.5570 11.8249 11.8249 13.7079 13.7079 14.8512 14.8512 k = 0.7818-0.1673-0.6003 ( 1752 PWs) bands (ev): -11.8434 -11.8434 -9.9716 -9.9716 -1.7029 -1.7029 -1.2892 -1.2892 -0.7899 -0.7899 -0.6659 -0.6659 -0.3477 -0.3477 0.8229 0.8229 1.0287 1.0287 1.5717 1.5717 2.1315 2.1315 4.4911 4.4911 5.5303 5.5303 10.6148 10.6148 11.7990 11.7990 13.6687 13.6687 14.7754 14.7754 k = 0.7763-0.1605-0.5863 ( 1750 PWs) bands (ev): -11.8454 -11.8454 -9.9745 -9.9745 -1.7093 -1.7093 -1.2856 -1.2856 -0.7893 -0.7893 -0.6598 -0.6598 -0.3428 -0.3428 0.8190 0.8190 1.0513 1.0513 1.5144 1.5144 2.1512 2.1512 4.5026 4.5026 5.5619 5.5619 10.6732 10.6732 11.7768 11.7768 13.6294 13.6294 14.6912 14.6912 k = 0.7707-0.1538-0.5723 ( 1752 PWs) bands (ev): -11.8477 -11.8477 -9.9777 -9.9777 -1.7149 -1.7149 -1.2822 -1.2822 -0.7887 -0.7887 -0.6545 -0.6545 -0.3381 -0.3381 0.8161 0.8161 1.0672 1.0672 1.4662 1.4662 2.1702 2.1702 4.5153 4.5153 5.5921 5.5921 10.7324 10.7324 11.7582 11.7582 13.5900 13.5900 14.5997 14.5997 k = 0.7652-0.1470-0.5584 ( 1754 PWs) bands (ev): -11.8502 -11.8502 -9.9812 -9.9812 -1.7196 -1.7196 -1.2793 -1.2793 -0.7880 -0.7880 -0.6500 -0.6500 -0.3337 -0.3337 0.8145 0.8145 1.0721 1.0721 1.4318 1.4318 2.1884 2.1884 4.5292 4.5292 5.6207 5.6207 10.7922 10.7922 11.7434 11.7434 13.5506 13.5506 14.5023 14.5023 k = 0.7597-0.1402-0.5444 ( 1754 PWs) bands (ev): -11.8529 -11.8529 -9.9851 -9.9851 -1.7237 -1.7237 -1.2766 -1.2766 -0.7873 -0.7873 -0.6462 -0.6462 -0.3296 -0.3296 0.8143 0.8143 1.0620 1.0620 1.4154 1.4154 2.2056 2.2056 4.5445 4.5445 5.6479 5.6479 10.8527 10.8527 11.7326 11.7326 13.5112 13.5112 14.3998 14.3998 k = 0.7542-0.1334-0.5305 ( 1754 PWs) bands (ev): -11.8559 -11.8559 -9.9893 -9.9893 -1.7268 -1.7268 -1.2743 -1.2743 -0.7867 -0.7867 -0.6429 -0.6429 -0.3259 -0.3259 0.8156 0.8156 1.0364 1.0364 1.4174 1.4174 2.2217 2.2217 4.5611 4.5611 5.6734 5.6734 10.9138 10.9138 11.7259 11.7259 13.4720 13.4720 14.2932 14.2932 k = 0.7486-0.1267-0.5165 ( 1750 PWs) bands (ev): -11.8591 -11.8591 -9.9938 -9.9938 -1.7292 -1.7292 -1.2724 -1.2724 -0.7864 -0.7864 -0.6401 -0.6401 -0.3226 -0.3226 0.8184 0.8184 0.9989 0.9989 1.4343 1.4343 2.2365 2.2365 4.5790 4.5790 5.6974 5.6974 10.9756 10.9756 11.7232 11.7232 13.4330 13.4330 14.1832 14.1832 k = 0.7431-0.1199-0.5026 ( 1746 PWs) bands (ev): -11.8625 -11.8625 -9.9986 -9.9986 -1.7307 -1.7307 -1.2708 -1.2708 -0.7865 -0.7865 -0.6376 -0.6376 -0.3199 -0.3199 0.8224 0.8224 0.9547 0.9547 1.4613 1.4613 2.2499 2.2499 4.5982 4.5982 5.7198 5.7198 11.0378 11.0378 11.7245 11.7245 13.3942 13.3942 14.0702 14.0702 k = 0.7376-0.1131-0.4886 ( 1746 PWs) bands (ev): -11.8661 -11.8661 -10.0038 -10.0038 -1.7313 -1.7313 -1.2698 -1.2698 -0.7871 -0.7871 -0.6353 -0.6353 -0.3179 -0.3179 0.8267 0.8267 0.9087 0.9087 1.4948 1.4948 2.2617 2.2617 4.6186 4.6186 5.7406 5.7406 11.1004 11.1004 11.7299 11.7299 13.3556 13.3556 13.9550 13.9550 k = 0.7321-0.1064-0.4746 ( 1748 PWs) bands (ev): -11.8700 -11.8700 -10.0093 -10.0093 -1.7311 -1.7311 -1.2692 -1.2692 -0.7885 -0.7885 -0.6330 -0.6330 -0.3166 -0.3166 0.8244 0.8244 0.8699 0.8699 1.5323 1.5323 2.2719 2.2719 4.6402 4.6402 5.7598 5.7598 11.1633 11.1633 11.7394 11.7394 13.3174 13.3174 13.8379 13.8379 k = 0.7265-0.0996-0.4607 ( 1750 PWs) bands (ev): -11.8740 -11.8740 -10.0150 -10.0150 -1.7301 -1.7301 -1.2691 -1.2691 -0.7908 -0.7908 -0.6305 -0.6305 -0.3161 -0.3161 0.7943 0.7943 0.8612 0.8612 1.5724 1.5724 2.2805 2.2805 4.6632 4.6632 5.7775 5.7775 11.2263 11.2263 11.7529 11.7529 13.2797 13.2797 13.7194 13.7194 k = 0.7210-0.0928-0.4467 ( 1754 PWs) bands (ev): -11.8783 -11.8783 -10.0211 -10.0211 -1.7282 -1.7282 -1.2696 -1.2696 -0.7940 -0.7940 -0.6279 -0.6279 -0.3164 -0.3164 0.7503 0.7503 0.8697 0.8697 1.6142 1.6142 2.2875 2.2875 4.6873 4.6873 5.7936 5.7936 11.2893 11.2893 11.7703 11.7703 13.2425 13.2425 13.5999 13.5999 k = 0.7155-0.0860-0.4328 ( 1754 PWs) bands (ev): -11.8827 -11.8827 -10.0274 -10.0274 -1.7254 -1.7254 -1.2706 -1.2706 -0.7983 -0.7983 -0.6249 -0.6249 -0.3177 -0.3177 0.7056 0.7056 0.8827 0.8827 1.6571 1.6571 2.2928 2.2928 4.7127 4.7127 5.8084 5.8084 11.3521 11.3521 11.7917 11.7917 13.2058 13.2058 13.4799 13.4799 k = 0.7100-0.0793-0.4188 ( 1750 PWs) bands (ev): -11.8873 -11.8873 -10.0340 -10.0340 -1.7217 -1.7217 -1.2721 -1.2721 -0.8037 -0.8037 -0.6213 -0.6213 -0.3199 -0.3199 0.6625 0.6625 0.8983 0.8983 1.7006 1.7006 2.2967 2.2967 4.7393 4.7393 5.8218 5.8218 11.4144 11.4144 11.8168 11.8168 13.1692 13.1692 13.3604 13.3604 k = 0.7044-0.0725-0.4049 ( 1742 PWs) bands (ev): -11.8920 -11.8920 -10.0408 -10.0408 -1.7171 -1.7171 -1.2742 -1.2742 -0.8102 -0.8102 -0.6174 -0.6174 -0.3230 -0.3230 0.6220 0.6220 0.9159 0.9159 1.7444 1.7444 2.2990 2.2990 4.7671 4.7671 5.8338 5.8338 11.4758 11.4758 11.8456 11.8456 13.1307 13.1307 13.2440 13.2440 k = 0.6989-0.0657-0.3909 ( 1740 PWs) bands (ev): -11.8970 -11.8970 -10.0479 -10.0479 -1.7118 -1.7118 -1.2771 -1.2771 -0.8181 -0.8181 -0.6129 -0.6129 -0.3273 -0.3273 0.5844 0.5844 0.9353 0.9353 1.7882 1.7882 2.2998 2.2998 4.7960 4.7960 5.8446 5.8446 11.5359 11.5359 11.8777 11.8777 13.0756 13.0756 13.1460 13.1460 k = 0.6934-0.0589-0.3769 ( 1740 PWs) bands (ev): -11.9020 -11.9020 -10.0552 -10.0552 -1.7056 -1.7056 -1.2806 -1.2806 -0.8271 -0.8271 -0.6081 -0.6081 -0.3325 -0.3325 0.5500 0.5500 0.9561 0.9561 1.8318 1.8318 2.2993 2.2993 4.8261 4.8261 5.8541 5.8541 11.5942 11.5942 11.9131 11.9131 12.9766 12.9766 13.0944 13.0944 k = 0.6879-0.0522-0.3630 ( 1742 PWs) bands (ev): -11.9072 -11.9072 -10.0626 -10.0626 -1.6986 -1.6986 -1.2849 -1.2849 -0.8374 -0.8374 -0.6028 -0.6028 -0.3386 -0.3386 0.5187 0.5187 0.9783 0.9783 1.8749 1.8749 2.2975 2.2975 4.8571 4.8571 5.8624 5.8624 11.6501 11.6501 11.9513 11.9513 12.8609 12.8609 13.0629 13.0629 k = 0.6823-0.0454-0.3490 ( 1740 PWs) bands (ev): -11.9125 -11.9125 -10.0702 -10.0702 -1.6907 -1.6907 -1.2900 -1.2900 -0.8487 -0.8487 -0.5972 -0.5972 -0.3454 -0.3454 0.4907 0.4907 1.0017 1.0017 1.9175 1.9175 2.2949 2.2949 4.8894 4.8894 5.8697 5.8697 11.7030 11.7030 11.9918 11.9918 12.7433 12.7433 13.0380 13.0380 k = 0.6768-0.0386-0.3351 ( 1740 PWs) bands (ev): -11.9178 -11.9178 -10.0779 -10.0779 -1.6822 -1.6822 -1.2958 -1.2958 -0.8610 -0.8610 -0.5913 -0.5913 -0.3528 -0.3528 0.4659 0.4659 1.0259 1.0259 1.9593 1.9593 2.2915 2.2915 4.9226 4.9226 5.8760 5.8760 11.7520 11.7520 12.0336 12.0336 12.6269 12.6269 13.0181 13.0181 k = 0.6713-0.0319-0.3211 ( 1738 PWs) bands (ev): -11.9233 -11.9233 -10.0858 -10.0858 -1.6729 -1.6729 -1.3025 -1.3025 -0.8741 -0.8741 -0.5851 -0.5851 -0.3607 -0.3607 0.4442 0.4442 1.0507 1.0507 2.0002 2.0002 2.2875 2.2875 4.9568 4.9568 5.8814 5.8814 11.7962 11.7962 12.0747 12.0747 12.5145 12.5145 13.0035 13.0035 k = 0.6658-0.0251-0.3072 ( 1738 PWs) bands (ev): -11.9288 -11.9288 -10.0938 -10.0938 -1.6630 -1.6630 -1.3101 -1.3101 -0.8881 -0.8881 -0.5787 -0.5787 -0.3688 -0.3688 0.4255 0.4255 1.0758 1.0758 2.0401 2.0401 2.2834 2.2834 4.9919 4.9919 5.8859 5.8859 11.8345 11.8345 12.1088 12.1088 12.4124 12.4124 12.9947 12.9947 k = 0.6602-0.0183-0.2932 ( 1740 PWs) bands (ev): -11.9343 -11.9343 -10.1018 -10.1018 -1.6524 -1.6524 -1.3186 -1.3186 -0.9026 -0.9026 -0.5721 -0.5721 -0.3771 -0.3771 0.4095 0.4095 1.1009 1.1009 2.0788 2.0788 2.2794 2.2794 5.0277 5.0277 5.8896 5.8896 11.8661 11.8661 12.1162 12.1162 12.3407 12.3407 12.9924 12.9924 k = 0.6547-0.0115-0.2793 ( 1740 PWs) bands (ev): -11.9399 -11.9399 -10.1099 -10.1099 -1.6413 -1.6413 -1.3279 -1.3279 -0.9174 -0.9174 -0.5655 -0.5655 -0.3851 -0.3851 0.3961 0.3961 1.1256 1.1256 2.1161 2.1161 2.2762 2.2762 5.0644 5.0644 5.8925 5.8925 11.8902 11.8902 12.0660 12.0660 12.3303 12.3303 12.9970 12.9970 k = 0.6492-0.0048-0.2653 ( 1738 PWs) bands (ev): -11.9455 -11.9455 -10.1180 -10.1180 -1.6297 -1.6297 -1.3380 -1.3380 -0.9324 -0.9324 -0.5588 -0.5588 -0.3929 -0.3929 0.3850 0.3850 1.1495 1.1495 2.1515 2.1515 2.2742 2.2742 5.1017 5.1017 5.8948 5.8948 11.9052 11.9052 11.9761 11.9761 12.3646 12.3646 13.0088 13.0088 k = 0.6437 0.0020-0.2513 ( 1738 PWs) bands (ev): -11.9511 -11.9511 -10.1260 -10.1260 -1.6179 -1.6179 -1.3490 -1.3490 -0.9474 -0.9474 -0.5522 -0.5522 -0.4002 -0.4002 0.3759 0.3759 1.1722 1.1722 2.1845 2.1845 2.2747 2.2747 5.1396 5.1396 5.8964 5.8964 11.8657 11.8657 11.9194 11.9194 12.4157 12.4157 13.0277 13.0277 k = 0.6381 0.0088-0.2374 ( 1734 PWs) bands (ev): -11.9566 -11.9566 -10.1341 -10.1341 -1.6057 -1.6057 -1.3606 -1.3606 -0.9621 -0.9621 -0.5456 -0.5456 -0.4069 -0.4069 0.3687 0.3687 1.1932 1.1932 2.2132 2.2132 2.2796 2.2796 5.1780 5.1780 5.8976 5.8976 11.7597 11.7597 11.9180 11.9180 12.4740 12.4740 13.0532 13.0532 k = 0.6326 0.0155-0.2234 ( 1734 PWs) bands (ev): -11.9622 -11.9622 -10.1421 -10.1421 -1.5935 -1.5935 -1.3730 -1.3730 -0.9764 -0.9764 -0.5391 -0.5391 -0.4130 -0.4130 0.3631 0.3631 1.2121 1.2121 2.2350 2.2350 2.2919 2.2919 5.2168 5.2168 5.8982 5.8982 11.6513 11.6513 11.9115 11.9115 12.5364 12.5364 13.0844 13.0844 k = 0.6271 0.0223-0.2095 ( 1724 PWs) bands (ev): -11.9676 -11.9676 -10.1500 -10.1500 -1.5814 -1.5814 -1.3857 -1.3857 -0.9900 -0.9900 -0.5329 -0.5329 -0.4182 -0.4182 0.3589 0.3589 1.2287 1.2287 2.2494 2.2494 2.3127 2.3127 5.2559 5.2559 5.8984 5.8984 11.5436 11.5436 11.8990 11.8990 12.6016 12.6016 13.1205 13.1205 k = 0.6216 0.0291-0.1955 ( 1728 PWs) bands (ev): -11.9729 -11.9729 -10.1578 -10.1578 -1.5698 -1.5698 -1.3987 -1.3987 -1.0030 -1.0030 -0.5270 -0.5270 -0.4228 -0.4228 0.3559 0.3559 1.2423 1.2423 2.2602 2.2602 2.3381 2.3381 5.2950 5.2950 5.8981 5.8981 11.4372 11.4372 11.8813 11.8813 12.6685 12.6685 13.1603 13.1603 k = 0.6160 0.0359-0.1816 ( 1730 PWs) bands (ev): -11.9782 -11.9782 -10.1654 -10.1654 -1.5592 -1.5592 -1.4114 -1.4114 -1.0149 -1.0149 -0.5215 -0.5215 -0.4264 -0.4264 0.3539 0.3539 1.2529 1.2529 2.2711 2.2711 2.3646 2.3646 5.3341 5.3341 5.8975 5.8975 11.3328 11.3328 11.8592 11.8592 12.7370 12.7370 13.2029 13.2029 k = 0.6105 0.0426-0.1676 ( 1730 PWs) bands (ev): -11.9834 -11.9834 -10.1729 -10.1729 -1.5500 -1.5500 -1.4231 -1.4231 -1.0258 -1.0258 -0.5164 -0.5164 -0.4290 -0.4290 0.3528 0.3528 1.2602 1.2602 2.2836 2.2836 2.3911 2.3911 5.3731 5.3731 5.8966 5.8966 11.2307 11.2307 11.8336 11.8336 12.8064 12.8064 13.2471 13.2471 k = 0.6050 0.0494-0.1536 ( 1732 PWs) bands (ev): -11.9884 -11.9884 -10.1802 -10.1802 -1.5433 -1.5433 -1.4331 -1.4331 -1.0355 -1.0355 -0.5119 -0.5119 -0.4306 -0.4306 0.3525 0.3525 1.2643 1.2643 2.2984 2.2984 2.4167 2.4167 5.4117 5.4117 5.8953 5.8953 11.1313 11.1313 11.8054 11.8054 12.8764 12.8764 13.2923 13.2923 k = 0.5995 0.0562-0.1397 ( 1730 PWs) bands (ev): -11.9933 -11.9933 -10.1873 -10.1873 -1.5403 -1.5403 -1.4399 -1.4399 -1.0440 -1.0440 -0.5079 -0.5079 -0.4312 -0.4312 0.3528 0.3528 1.2651 1.2651 2.3157 2.3157 2.4413 2.4413 5.4500 5.4500 5.8939 5.8939 11.0348 11.0348 11.7752 11.7752 12.9467 12.9467 13.3375 13.3375 k = 0.5939 0.0630-0.1257 ( 1728 PWs) bands (ev): -11.9980 -11.9980 -10.1941 -10.1941 -1.5418 -1.5418 -1.4426 -1.4426 -1.0511 -1.0511 -0.5045 -0.5045 -0.4308 -0.4308 0.3535 0.3535 1.2628 1.2628 2.3352 2.3352 2.4646 2.4646 5.4876 5.4876 5.8923 5.8923 10.9414 10.9414 11.7436 11.7436 13.0168 13.0168 13.3823 13.3823 k = 0.5884 0.0697-0.1118 ( 1722 PWs) bands (ev): -12.0025 -12.0025 -10.2007 -10.2007 -1.5479 -1.5479 -1.4412 -1.4412 -1.0570 -1.0570 -0.5017 -0.5017 -0.4295 -0.4295 0.3548 0.3548 1.2578 1.2578 2.3568 2.3568 2.4867 2.4867 5.5244 5.5244 5.8905 5.8905 10.8515 10.8515 11.7113 11.7113 13.0865 13.0865 13.4259 13.4259 k = 0.5829 0.0765-0.0978 ( 1720 PWs) bands (ev): -12.0068 -12.0068 -10.2071 -10.2071 -1.5574 -1.5574 -1.4370 -1.4370 -1.0615 -1.0615 -0.4995 -0.4995 -0.4274 -0.4274 0.3562 0.3562 1.2503 1.2503 2.3801 2.3801 2.5075 2.5075 5.5602 5.5602 5.8886 5.8886 10.7653 10.7653 11.6787 11.6787 13.1554 13.1554 13.4680 13.4680 k = 0.5774 0.0833-0.0839 ( 1716 PWs) bands (ev): -12.0109 -12.0109 -10.2131 -10.2131 -1.5689 -1.5689 -1.4311 -1.4311 -1.0648 -1.0648 -0.4977 -0.4977 -0.4246 -0.4246 0.3579 0.3579 1.2408 1.2408 2.4046 2.4046 2.5270 2.5270 5.5950 5.5950 5.8866 5.8866 10.6830 10.6830 11.6461 11.6461 13.2231 13.2231 13.5082 13.5082 k = 0.5718 0.0900-0.0699 ( 1716 PWs) bands (ev): -12.0149 -12.0149 -10.2188 -10.2188 -1.5815 -1.5815 -1.4245 -1.4245 -1.0669 -1.0669 -0.4964 -0.4964 -0.4214 -0.4214 0.3598 0.3598 1.2296 1.2296 2.4300 2.4300 2.5451 2.5451 5.6282 5.6282 5.8846 5.8846 10.6050 10.6050 11.6141 11.6141 13.2890 13.2890 13.5463 13.5463 k = 0.5663 0.0968-0.0559 ( 1714 PWs) bands (ev): -12.0185 -12.0185 -10.2241 -10.2241 -1.5944 -1.5944 -1.4178 -1.4178 -1.0679 -1.0679 -0.4954 -0.4954 -0.4178 -0.4178 0.3617 0.3617 1.2172 1.2172 2.4556 2.4556 2.5620 2.5620 5.6600 5.6600 5.8826 5.8826 10.5315 10.5315 11.5830 11.5830 13.3529 13.3529 13.5819 13.5819 k = 0.5608 0.1036-0.0420 ( 1718 PWs) bands (ev): -12.0220 -12.0220 -10.2291 -10.2291 -1.6072 -1.6072 -1.4117 -1.4117 -1.0679 -1.0679 -0.4946 -0.4946 -0.4141 -0.4141 0.3637 0.3637 1.2040 1.2040 2.4810 2.4810 2.5775 2.5775 5.6899 5.6899 5.8806 5.8806 10.4626 10.4626 11.5531 11.5531 13.4142 13.4142 13.6150 13.6150 k = 0.5553 0.1104-0.0280 ( 1716 PWs) bands (ev): -12.0251 -12.0251 -10.2337 -10.2337 -1.6195 -1.6195 -1.4059 -1.4059 -1.0669 -1.0669 -0.4940 -0.4940 -0.4102 -0.4102 0.3657 0.3657 1.1904 1.1904 2.5059 2.5059 2.5917 2.5917 5.7180 5.7180 5.8788 5.8788 10.3988 10.3988 11.5247 11.5247 13.4724 13.4724 13.6455 13.6455 k = 0.5497 0.1171-0.0141 ( 1708 PWs) bands (ev): -12.0280 -12.0280 -10.2379 -10.2379 -1.6310 -1.6310 -1.4008 -1.4008 -1.0652 -1.0652 -0.4934 -0.4934 -0.4064 -0.4064 0.3678 0.3678 1.1768 1.1768 2.5296 2.5296 2.6048 2.6048 5.7439 5.7439 5.8771 5.8771 10.3402 10.3402 11.4982 11.4982 13.5273 13.5273 13.6731 13.6731 k = 0.5442 0.1239-0.0001 ( 1702 PWs) bands (ev): -12.0306 -12.0306 -10.2417 -10.2417 -1.6417 -1.6417 -1.3963 -1.3963 -1.0630 -1.0630 -0.4929 -0.4929 -0.4027 -0.4027 0.3696 0.3696 1.1636 1.1636 2.5519 2.5519 2.6167 2.6167 5.7674 5.7674 5.8757 5.8757 10.2871 10.2871 11.4737 11.4737 13.5781 13.5781 13.6980 13.6980 k = 0.5387 0.1307 0.0138 ( 1702 PWs) bands (ev): -12.0330 -12.0330 -10.2452 -10.2452 -1.6514 -1.6514 -1.3926 -1.3926 -1.0606 -1.0606 -0.4926 -0.4926 -0.3993 -0.3993 0.3713 0.3713 1.1511 1.1511 2.5721 2.5721 2.6274 2.6274 5.7883 5.7883 5.8747 5.8747 10.2396 10.2396 11.4515 11.4515 13.6243 13.6243 13.7201 13.7201 k = 0.5332 0.1375 0.0278 ( 1692 PWs) bands (ev): -12.0350 -12.0350 -10.2481 -10.2481 -1.6599 -1.6599 -1.3894 -1.3894 -1.0579 -1.0579 -0.4922 -0.4922 -0.3960 -0.3960 0.3729 0.3729 1.1397 1.1397 2.5900 2.5900 2.6371 2.6371 5.8063 5.8063 5.8742 5.8742 10.1980 10.1980 11.4319 11.4319 13.6655 13.6655 13.7394 13.7394 k = 0.5276 0.1442 0.0417 ( 1692 PWs) bands (ev): -12.0367 -12.0367 -10.2506 -10.2506 -1.6673 -1.6673 -1.3869 -1.3869 -1.0553 -1.0553 -0.4919 -0.4919 -0.3933 -0.3933 0.3742 0.3742 1.1294 1.1294 2.6051 2.6051 2.6458 2.6458 5.8212 5.8212 5.8744 5.8744 10.1625 10.1625 11.4149 11.4149 13.7010 13.7010 13.7560 13.7560 k = 0.5221 0.1510 0.0557 ( 1692 PWs) bands (ev): -12.0382 -12.0382 -10.2527 -10.2527 -1.6734 -1.6734 -1.3850 -1.3850 -1.0529 -1.0529 -0.4917 -0.4917 -0.3910 -0.3910 0.3754 0.3754 1.1208 1.1208 2.6172 2.6172 2.6535 2.6535 5.8326 5.8326 5.8754 5.8754 10.1332 10.1332 11.4007 11.4007 13.7302 13.7302 13.7700 13.7700 k = 0.5166 0.1578 0.0697 ( 1696 PWs) bands (ev): -12.0393 -12.0393 -10.2544 -10.2544 -1.6783 -1.6783 -1.3836 -1.3836 -1.0510 -1.0510 -0.4917 -0.4917 -0.3892 -0.3892 0.3763 0.3763 1.1138 1.1138 2.6262 2.6262 2.6599 2.6599 5.8403 5.8403 5.8773 5.8773 10.1102 10.1102 11.3896 11.3896 13.7525 13.7525 13.7816 13.7816 k = 0.5111 0.1645 0.0836 ( 1692 PWs) bands (ev): -12.0401 -12.0401 -10.2555 -10.2555 -1.6818 -1.6818 -1.3825 -1.3825 -1.0494 -1.0494 -0.4915 -0.4915 -0.3878 -0.3878 0.3771 0.3771 1.1087 1.1087 2.6324 2.6324 2.6650 2.6650 5.8451 5.8451 5.8796 5.8796 10.0938 10.0938 11.3816 11.3816 13.7677 13.7677 13.7910 13.7910 k = 0.5055 0.1713 0.0976 ( 1692 PWs) bands (ev): -12.0406 -12.0406 -10.2562 -10.2562 -1.6839 -1.6839 -1.3819 -1.3819 -1.0484 -1.0484 -0.4914 -0.4914 -0.3869 -0.3869 0.3774 0.3774 1.1057 1.1057 2.6360 2.6360 2.6682 2.6682 5.8475 5.8475 5.8815 5.8815 10.0839 10.0839 11.3768 11.3768 13.7760 13.7760 13.7975 13.7975 k = 0.5000 0.1781 0.1115 ( 1682 PWs) bands (ev): -12.0407 -12.0407 -10.2564 -10.2564 -1.6845 -1.6845 -1.3816 -1.3816 -1.0480 -1.0480 -0.4913 -0.4913 -0.3866 -0.3866 0.3776 0.3776 1.1046 1.1046 2.6373 2.6373 2.6694 2.6694 5.8484 5.8484 5.8824 5.8824 10.0806 10.0806 11.3751 11.3751 13.7786 13.7786 13.7999 13.7999 k = 0.5000 0.1781 0.1115 ( 1682 PWs) bands (ev): -12.0407 -12.0407 -10.2564 -10.2564 -1.6845 -1.6845 -1.3816 -1.3816 -1.0480 -1.0480 -0.4913 -0.4913 -0.3866 -0.3866 0.3776 0.3776 1.1046 1.1046 2.6373 2.6373 2.6694 2.6694 5.8484 5.8484 5.8824 5.8824 10.0806 10.0806 11.3751 11.3751 13.7786 13.7786 13.7999 13.7999 k = 0.4848 0.1727 0.1082 ( 1688 PWs) bands (ev): -12.0411 -12.0411 -10.2559 -10.2559 -1.6857 -1.6857 -1.3814 -1.3814 -1.0479 -1.0479 -0.4915 -0.4915 -0.3866 -0.3866 0.3756 0.3756 1.1086 1.1086 2.6356 2.6356 2.6676 2.6676 5.8502 5.8502 5.8841 5.8841 10.0776 10.0776 11.3788 11.3788 13.7778 13.7778 13.7988 13.7988 k = 0.4697 0.1673 0.1048 ( 1697 PWs) bands (ev): -12.0421 -12.0421 -10.2541 -10.2541 -1.6895 -1.6895 -1.3807 -1.3807 -1.0476 -1.0476 -0.4921 -0.4921 -0.3864 -0.3864 0.3697 0.3697 1.1202 1.1202 2.6309 2.6309 2.6624 2.6624 5.8560 5.8560 5.8893 5.8893 10.0688 10.0688 11.3896 11.3896 13.7754 13.7754 13.7956 13.7956 k = 0.4545 0.1619 0.1014 ( 1697 PWs) bands (ev): -12.0437 -12.0437 -10.2512 -10.2512 -1.6955 -1.6955 -1.3795 -1.3795 -1.0469 -1.0469 -0.4928 -0.4928 -0.3860 -0.3860 0.3607 0.3607 1.1391 1.1391 2.6231 2.6231 2.6540 2.6540 5.8655 5.8655 5.8980 5.8980 10.0544 10.0544 11.4073 11.4073 13.7714 13.7714 13.7903 13.7903 k = 0.4394 0.1565 0.0980 ( 1703 PWs) bands (ev): -12.0460 -12.0460 -10.2472 -10.2472 -1.7040 -1.7040 -1.3778 -1.3778 -1.0459 -1.0459 -0.4940 -0.4940 -0.3855 -0.3855 0.3489 0.3489 1.1644 1.1644 2.6124 2.6124 2.6423 2.6423 5.8786 5.8786 5.9099 5.9099 10.0349 10.0349 11.4315 11.4315 13.7660 13.7660 13.7830 13.7830 k = 0.4242 0.1511 0.0946 ( 1715 PWs) bands (ev): -12.0489 -12.0489 -10.2421 -10.2421 -1.7148 -1.7148 -1.3757 -1.3757 -1.0445 -1.0445 -0.4955 -0.4955 -0.3848 -0.3848 0.3350 0.3350 1.1953 1.1953 2.5988 2.5988 2.6275 2.6275 5.8951 5.8951 5.9249 5.9249 10.0108 10.0108 11.4618 11.4618 13.7590 13.7590 13.7738 13.7738 k = 0.4091 0.1457 0.0913 ( 1715 PWs) bands (ev): -12.0524 -12.0524 -10.2360 -10.2360 -1.7277 -1.7277 -1.3731 -1.3731 -1.0427 -1.0427 -0.4970 -0.4970 -0.3839 -0.3839 0.3198 0.3198 1.2311 1.2311 2.5826 2.5826 2.6100 2.6100 5.9149 5.9149 5.9429 5.9429 9.9826 9.9826 11.4976 11.4976 13.7507 13.7507 13.7628 13.7628 k = 0.3939 0.1403 0.0879 ( 1715 PWs) bands (ev): -12.0564 -12.0564 -10.2289 -10.2289 -1.7427 -1.7427 -1.3700 -1.3700 -1.0406 -1.0406 -0.4987 -0.4987 -0.3828 -0.3828 0.3040 0.3040 1.2708 1.2708 2.5640 2.5640 2.5897 2.5897 5.9378 5.9378 5.9637 5.9637 9.9509 9.9509 11.5385 11.5385 13.7411 13.7411 13.7501 13.7501 k = 0.3788 0.1349 0.0845 ( 1733 PWs) bands (ev): -12.0609 -12.0609 -10.2210 -10.2210 -1.7598 -1.7598 -1.3666 -1.3666 -1.0381 -1.0381 -0.5008 -0.5008 -0.3817 -0.3817 0.2877 0.2877 1.3137 1.3137 2.5430 2.5430 2.5670 2.5670 5.9633 5.9633 5.9870 5.9870 9.9164 9.9164 11.5839 11.5839 13.7302 13.7302 13.7357 13.7357 k = 0.3636 0.1295 0.0811 ( 1727 PWs) bands (ev): -12.0658 -12.0658 -10.2123 -10.2123 -1.7785 -1.7785 -1.3627 -1.3627 -1.0350 -1.0350 -0.5025 -0.5025 -0.3802 -0.3802 0.2716 0.2716 1.3591 1.3591 2.5202 2.5202 2.5424 2.5424 5.9912 5.9912 6.0125 6.0125 9.8795 9.8795 11.6335 11.6335 13.7184 13.7184 13.7201 13.7201 k = 0.3485 0.1241 0.0777 ( 1724 PWs) bands (ev): -12.0711 -12.0711 -10.2028 -10.2028 -1.7988 -1.7988 -1.3584 -1.3584 -1.0315 -1.0315 -0.5045 -0.5045 -0.3785 -0.3785 0.2560 0.2560 1.4065 1.4065 2.4957 2.4957 2.5159 2.5159 6.0213 6.0213 6.0400 6.0400 9.8407 9.8407 11.6867 11.6867 13.7033 13.7033 13.7057 13.7057 k = 0.3333 0.1187 0.0744 ( 1724 PWs) bands (ev): -12.0767 -12.0767 -10.1927 -10.1927 -1.8205 -1.8205 -1.3539 -1.3539 -1.0276 -1.0276 -0.5064 -0.5064 -0.3768 -0.3768 0.2409 0.2409 1.4553 1.4553 2.4698 2.4698 2.4878 2.4878 6.0531 6.0531 6.0691 6.0691 9.8005 9.8005 11.7433 11.7433 13.6854 13.6854 13.6922 13.6922 k = 0.3182 0.1133 0.0710 ( 1723 PWs) bands (ev): -12.0825 -12.0825 -10.1820 -10.1820 -1.8434 -1.8434 -1.3491 -1.3491 -1.0234 -1.0234 -0.5082 -0.5082 -0.3749 -0.3749 0.2267 0.2267 1.5050 1.5050 2.4426 2.4426 2.4585 2.4585 6.0864 6.0864 6.0995 6.0995 9.7593 9.7593 11.8028 11.8028 13.6668 13.6668 13.6780 13.6780 k = 0.3030 0.1079 0.0676 ( 1723 PWs) bands (ev): -12.0886 -12.0886 -10.1710 -10.1710 -1.8673 -1.8673 -1.3441 -1.3441 -1.0187 -1.0187 -0.5100 -0.5100 -0.3729 -0.3729 0.2132 0.2132 1.5553 1.5553 2.4146 2.4146 2.4283 2.4283 6.1208 6.1208 6.1309 6.1309 9.7174 9.7174 11.8651 11.8651 13.6475 13.6475 13.6633 13.6633 k = 0.2879 0.1025 0.0642 ( 1729 PWs) bands (ev): -12.0948 -12.0948 -10.1596 -10.1596 -1.8919 -1.8919 -1.3389 -1.3389 -1.0138 -1.0138 -0.5117 -0.5117 -0.3708 -0.3708 0.2006 0.2006 1.6055 1.6055 2.3858 2.3858 2.3973 2.3973 6.1559 6.1559 6.1631 6.1631 9.6753 9.6753 11.9299 11.9299 13.6276 13.6276 13.6482 13.6482 k = 0.2727 0.0971 0.0608 ( 1735 PWs) bands (ev): -12.1011 -12.1011 -10.1480 -10.1480 -1.9170 -1.9170 -1.3336 -1.3336 -1.0086 -1.0086 -0.5132 -0.5132 -0.3685 -0.3685 0.1885 0.1885 1.6556 1.6556 2.3567 2.3567 2.3660 2.3660 6.1915 6.1915 6.1956 6.1956 9.6332 9.6332 11.9968 11.9968 13.6076 13.6076 13.6328 13.6328 k = 0.2576 0.0917 0.0575 ( 1735 PWs) bands (ev): -12.1075 -12.1075 -10.1363 -10.1363 -1.9423 -1.9423 -1.3281 -1.3281 -1.0031 -1.0031 -0.5146 -0.5146 -0.3662 -0.3662 0.1777 0.1777 1.7050 1.7050 2.3276 2.3276 2.3347 2.3347 6.2272 6.2272 6.2284 6.2284 9.5915 9.5915 12.0656 12.0656 13.5875 13.5875 13.6175 13.6175 k = 0.2424 0.0863 0.0541 ( 1735 PWs) bands (ev): -12.1137 -12.1137 -10.1245 -10.1245 -1.9676 -1.9676 -1.3226 -1.3226 -0.9975 -0.9975 -0.5157 -0.5157 -0.3638 -0.3638 0.1678 0.1678 1.7534 1.7534 2.2986 2.2986 2.3035 2.3035 6.2609 6.2609 6.2628 6.2628 9.5504 9.5504 12.1361 12.1361 13.5675 13.5675 13.6021 13.6021 k = 0.2273 0.0809 0.0507 ( 1729 PWs) bands (ev): -12.1199 -12.1199 -10.1129 -10.1129 -1.9925 -1.9925 -1.3170 -1.3170 -0.9917 -0.9917 -0.5167 -0.5167 -0.3613 -0.3613 0.1587 0.1587 1.8007 1.8007 2.2700 2.2700 2.2729 2.2729 6.2931 6.2931 6.2979 6.2979 9.5102 9.5102 12.2079 12.2079 13.5479 13.5479 13.5870 13.5870 k = 0.2121 0.0756 0.0473 ( 1735 PWs) bands (ev): -12.1260 -12.1260 -10.1015 -10.1015 -2.0172 -2.0172 -1.3116 -1.3116 -0.9859 -0.9859 -0.5175 -0.5175 -0.3588 -0.3588 0.1504 0.1504 1.8463 1.8463 2.2420 2.2420 2.2429 2.2429 6.3244 6.3244 6.3321 6.3321 9.4712 9.4712 12.2807 12.2807 13.5286 13.5286 13.5721 13.5721 k = 0.1970 0.0702 0.0439 ( 1735 PWs) bands (ev): -12.1318 -12.1318 -10.0904 -10.0904 -2.0411 -2.0411 -1.3063 -1.3063 -0.9801 -0.9801 -0.5182 -0.5182 -0.3563 -0.3563 0.1429 0.1429 1.8902 1.8902 2.2138 2.2138 2.2149 2.2149 6.3549 6.3549 6.3653 6.3653 9.4337 9.4337 12.3541 12.3541 13.5100 13.5100 13.5577 13.5577 k = 0.1818 0.0648 0.0406 ( 1732 PWs) bands (ev): -12.1374 -12.1374 -10.0796 -10.0796 -2.0639 -2.0639 -1.3011 -1.3011 -0.9745 -0.9745 -0.5186 -0.5186 -0.3538 -0.3538 0.1362 0.1362 1.9319 1.9319 2.1859 2.1859 2.1889 2.1889 6.3841 6.3841 6.3973 6.3973 9.3978 9.3978 12.4278 12.4278 13.4922 13.4922 13.5438 13.5438 k = 0.1667 0.0594 0.0372 ( 1732 PWs) bands (ev): -12.1428 -12.1428 -10.0694 -10.0694 -2.0858 -2.0858 -1.2962 -1.2962 -0.9690 -0.9690 -0.5190 -0.5190 -0.3514 -0.3514 0.1301 0.1301 1.9713 1.9713 2.1595 2.1595 2.1641 2.1641 6.4119 6.4119 6.4276 6.4276 9.3638 9.3638 12.5011 12.5011 13.4755 13.4755 13.5305 13.5305 k = 0.1515 0.0540 0.0338 ( 1738 PWs) bands (ev): -12.1478 -12.1478 -10.0597 -10.0597 -2.1063 -2.1063 -1.2915 -1.2915 -0.9637 -0.9637 -0.5193 -0.5193 -0.3491 -0.3491 0.1247 0.1247 2.0079 2.0079 2.1348 2.1348 2.1408 2.1408 6.4380 6.4380 6.4561 6.4561 9.3320 9.3320 12.5735 12.5735 13.4599 13.4599 13.5181 13.5181 k = 0.1364 0.0486 0.0304 ( 1744 PWs) bands (ev): -12.1524 -12.1524 -10.0507 -10.0507 -2.1255 -2.1255 -1.2871 -1.2871 -0.9588 -0.9588 -0.5195 -0.5195 -0.3469 -0.3469 0.1199 0.1199 2.0413 2.0413 2.1122 2.1122 2.1191 2.1191 6.4623 6.4623 6.4826 6.4826 9.3025 9.3025 12.6442 12.6442 13.4457 13.4457 13.5065 13.5065 k = 0.1212 0.0432 0.0270 ( 1744 PWs) bands (ev): -12.1567 -12.1567 -10.0424 -10.0424 -2.1430 -2.1430 -1.2830 -1.2830 -0.9542 -0.9542 -0.5194 -0.5194 -0.3448 -0.3448 0.1157 0.1157 2.0687 2.0687 2.0947 2.0947 2.0993 2.0993 6.4845 6.4845 6.5069 6.5069 9.2755 9.2755 12.7124 12.7124 13.4329 13.4329 13.4959 13.4959 k = 0.1061 0.0378 0.0237 ( 1744 PWs) bands (ev): -12.1605 -12.1605 -10.0349 -10.0349 -2.1588 -2.1588 -1.2794 -1.2794 -0.9500 -0.9500 -0.5193 -0.5193 -0.3429 -0.3429 0.1123 0.1123 2.0669 2.0669 2.0814 2.0814 2.1052 2.1052 6.5046 6.5046 6.5289 6.5289 9.2512 9.2512 12.7771 12.7771 13.4219 13.4219 13.4863 13.4863 k = 0.0909 0.0324 0.0203 ( 1750 PWs) bands (ev): -12.1639 -12.1639 -10.0283 -10.0283 -2.1727 -2.1727 -1.2762 -1.2762 -0.9463 -0.9463 -0.5193 -0.5193 -0.3411 -0.3411 0.1091 0.1091 2.0516 2.0516 2.0656 2.0656 2.1281 2.1281 6.5221 6.5221 6.5481 6.5481 9.2298 9.2298 12.8370 12.8370 13.4126 13.4126 13.4778 13.4778 k = 0.0758 0.0270 0.0169 ( 1750 PWs) bands (ev): -12.1668 -12.1668 -10.0226 -10.0226 -2.1847 -2.1847 -1.2734 -1.2734 -0.9431 -0.9431 -0.5191 -0.5191 -0.3395 -0.3395 0.1065 0.1065 2.0376 2.0376 2.0520 2.0520 2.1488 2.1488 6.5373 6.5373 6.5647 6.5647 9.2115 9.2115 12.8909 12.8909 13.4052 13.4052 13.4706 13.4706 k = 0.0606 0.0216 0.0135 ( 1756 PWs) bands (ev): -12.1692 -12.1692 -10.0179 -10.0179 -2.1946 -2.1946 -1.2711 -1.2711 -0.9405 -0.9405 -0.5190 -0.5190 -0.3383 -0.3383 0.1044 0.1044 2.0257 2.0257 2.0407 2.0407 2.1660 2.1660 6.5499 6.5499 6.5784 6.5784 9.1963 9.1963 12.9373 12.9373 13.3996 13.3996 13.4645 13.4645 k = 0.0455 0.0162 0.0101 ( 1762 PWs) bands (ev): -12.1711 -12.1711 -10.0142 -10.0142 -2.2025 -2.2025 -1.2693 -1.2693 -0.9384 -0.9384 -0.5188 -0.5188 -0.3374 -0.3374 0.1028 0.1028 2.0163 2.0163 2.0319 2.0319 2.1795 2.1795 6.5597 6.5597 6.5891 6.5891 9.1843 9.1843 12.9750 12.9750 13.3958 13.3958 13.4598 13.4598 k = 0.0303 0.0108 0.0068 ( 1756 PWs) bands (ev): -12.1724 -12.1724 -10.0115 -10.0115 -2.2081 -2.2081 -1.2679 -1.2679 -0.9368 -0.9368 -0.5187 -0.5187 -0.3365 -0.3365 0.1017 0.1017 2.0096 2.0096 2.0255 2.0255 2.1893 2.1893 6.5668 6.5668 6.5969 6.5969 9.1757 9.1757 13.0028 13.0028 13.3936 13.3936 13.4564 13.4564 k = 0.0152 0.0054 0.0034 ( 1753 PWs) bands (ev): -12.1732 -12.1732 -10.0099 -10.0099 -2.2115 -2.2115 -1.2671 -1.2671 -0.9358 -0.9358 -0.5185 -0.5185 -0.3360 -0.3360 0.1011 0.1011 2.0055 2.0055 2.0217 2.0217 2.1952 2.1952 6.5711 6.5711 6.6016 6.6016 9.1706 9.1706 13.0198 13.0198 13.3924 13.3924 13.4543 13.4543 k = 0.0000 0.0000 0.0000 ( 1753 PWs) bands (ev): -12.1735 -12.1735 -10.0094 -10.0094 -2.2126 -2.2126 -1.2668 -1.2668 -0.9355 -0.9355 -0.5185 -0.5185 -0.3358 -0.3358 0.1009 0.1009 2.0041 2.0041 2.0204 2.0204 2.1972 2.1972 6.5725 6.5725 6.6032 6.6032 9.1688 9.1688 13.0255 13.0255 13.3921 13.3921 13.4536 13.4536 k = 0.0000 0.0000 0.0000 ( 1753 PWs) bands (ev): -12.1735 -12.1735 -10.0094 -10.0094 -2.2126 -2.2126 -1.2668 -1.2668 -0.9355 -0.9355 -0.5185 -0.5185 -0.3358 -0.3358 0.1009 0.1009 2.0041 2.0041 2.0204 2.0204 2.1972 2.1972 6.5725 6.5725 6.6032 6.6032 9.1688 9.1688 13.0255 13.0255 13.3921 13.3921 13.4536 13.4536 k = 0.0056-0.0069-0.0142 ( 1749 PWs) bands (ev): -12.1732 -12.1732 -10.0093 -10.0093 -2.2116 -2.2116 -1.2668 -1.2668 -0.9358 -0.9358 -0.5185 -0.5185 -0.3362 -0.3362 0.1005 0.1005 2.0037 2.0037 2.0200 2.0200 2.1983 2.1983 6.5708 6.5708 6.6015 6.6015 9.1708 9.1708 13.0285 13.0285 13.3895 13.3895 13.4507 13.4507 k = 0.0112-0.0138-0.0284 ( 1745 PWs) bands (ev): -12.1724 -12.1724 -10.0092 -10.0092 -2.2088 -2.2088 -1.2668 -1.2668 -0.9366 -0.9366 -0.5186 -0.5186 -0.3373 -0.3373 0.0992 0.0992 2.0021 2.0021 2.0188 2.0188 2.2016 2.2016 6.5650 6.5650 6.5966 6.5966 9.1766 9.1766 13.0374 13.0374 13.3803 13.3803 13.4438 13.4438 k = 0.0168-0.0206-0.0425 ( 1743 PWs) bands (ev): -12.1710 -12.1710 -10.0090 -10.0090 -2.2041 -2.2041 -1.2669 -1.2669 -0.9379 -0.9379 -0.5188 -0.5188 -0.3392 -0.3392 0.0969 0.0969 1.9989 1.9989 2.0173 2.0173 2.2072 2.2072 6.5545 6.5545 6.5891 6.5891 9.1862 9.1862 13.0518 13.0518 13.3620 13.3620 13.4365 13.4365 k = 0.0225-0.0275-0.0567 ( 1747 PWs) bands (ev): -12.1692 -12.1692 -10.0087 -10.0087 -2.1976 -2.1976 -1.2672 -1.2672 -0.9399 -0.9399 -0.5191 -0.5191 -0.3418 -0.3418 0.0937 0.0937 1.9935 1.9935 2.0160 2.0160 2.2150 2.2150 6.5385 6.5385 6.5799 6.5799 9.1994 9.1994 13.0710 13.0710 13.3337 13.3337 13.4317 13.4317 k = 0.0281-0.0344-0.0709 ( 1749 PWs) bands (ev): -12.1668 -12.1668 -10.0084 -10.0084 -2.1893 -2.1893 -1.2676 -1.2676 -0.9423 -0.9423 -0.5195 -0.5195 -0.3451 -0.3451 0.0897 0.0897 1.9859 1.9859 2.0149 2.0149 2.2253 2.2253 6.5168 6.5168 6.5694 6.5694 9.2162 9.2162 13.0932 13.0932 13.2987 13.2987 13.4293 13.4293 k = 0.0337-0.0413-0.0851 ( 1743 PWs) bands (ev): -12.1639 -12.1639 -10.0079 -10.0079 -2.1792 -2.1792 -1.2680 -1.2680 -0.9451 -0.9451 -0.5199 -0.5199 -0.3489 -0.3489 0.0849 0.0849 1.9762 1.9762 2.0139 2.0139 2.2379 2.2379 6.4898 6.4898 6.5576 6.5576 9.2363 9.2363 13.1133 13.1133 13.2642 13.2642 13.4289 13.4289 k = 0.0393-0.0482-0.0993 ( 1747 PWs) bands (ev): -12.1605 -12.1605 -10.0074 -10.0074 -2.1673 -2.1673 -1.2687 -1.2687 -0.9483 -0.9483 -0.5205 -0.5205 -0.3536 -0.3536 0.0791 0.0791 1.9646 1.9646 2.0127 2.0127 2.2530 2.2530 6.4577 6.4577 6.5443 6.5443 9.2594 9.2594 13.1168 13.1168 13.2459 13.2459 13.4301 13.4301 k = 0.0449-0.0550-0.1134 ( 1749 PWs) bands (ev): -12.1566 -12.1566 -10.0069 -10.0069 -2.1536 -2.1536 -1.2696 -1.2696 -0.9519 -0.9519 -0.5212 -0.5212 -0.3587 -0.3587 0.0727 0.0727 1.9514 1.9514 2.0112 2.0112 2.2706 2.2706 6.4209 6.4209 6.5291 6.5291 9.2853 9.2853 13.0896 13.0896 13.2583 13.2583 13.4339 13.4339 k = 0.0505-0.0619-0.1276 ( 1741 PWs) bands (ev): -12.1522 -12.1522 -10.0062 -10.0062 -2.1383 -2.1383 -1.2706 -1.2706 -0.9557 -0.9557 -0.5217 -0.5217 -0.3644 -0.3644 0.0655 0.0655 1.9368 1.9368 2.0092 2.0092 2.2906 2.2906 6.3800 6.3800 6.5124 6.5124 9.3137 9.3137 13.0434 13.0434 13.2891 13.2891 13.4422 13.4422 k = 0.0561-0.0688-0.1418 ( 1743 PWs) bands (ev): -12.1474 -12.1474 -10.0055 -10.0055 -2.1213 -2.1213 -1.2720 -1.2720 -0.9598 -0.9598 -0.5226 -0.5226 -0.3705 -0.3705 0.0576 0.0576 1.9209 1.9209 2.0067 2.0067 2.3129 2.3129 6.3348 6.3348 6.4936 6.4936 9.3441 9.3441 12.9902 12.9902 13.3223 13.3223 13.4593 13.4593 k = 0.0618-0.0757-0.1560 ( 1737 PWs) bands (ev): -12.1421 -12.1421 -10.0047 -10.0047 -2.1028 -2.1028 -1.2736 -1.2736 -0.9639 -0.9639 -0.5234 -0.5234 -0.3770 -0.3770 0.0490 0.0490 1.9040 1.9040 2.0035 2.0035 2.3375 2.3375 6.2861 6.2861 6.4730 6.4730 9.3762 9.3762 12.9352 12.9352 13.3478 13.3478 13.4914 13.4914 k = 0.0674-0.0826-0.1702 ( 1735 PWs) bands (ev): -12.1364 -12.1364 -10.0039 -10.0039 -2.0828 -2.0828 -1.2755 -1.2755 -0.9681 -0.9681 -0.5245 -0.5245 -0.3837 -0.3837 0.0399 0.0399 1.8861 1.8861 1.9998 1.9998 2.3643 2.3643 6.2339 6.2339 6.4504 6.4504 9.4096 9.4096 12.8805 12.8805 13.3622 13.3622 13.5398 13.5398 k = 0.0730-0.0894-0.1843 ( 1733 PWs) bands (ev): -12.1303 -12.1303 -10.0030 -10.0030 -2.0613 -2.0613 -1.2778 -1.2778 -0.9724 -0.9724 -0.5257 -0.5257 -0.3906 -0.3906 0.0302 0.0302 1.8675 1.8675 1.9954 1.9954 2.3931 2.3931 6.1786 6.1786 6.4258 6.4258 9.4437 9.4437 12.8275 12.8275 13.3688 13.3688 13.6005 13.6005 k = 0.0786-0.0963-0.1985 ( 1735 PWs) bands (ev): -12.1237 -12.1237 -10.0020 -10.0020 -2.0385 -2.0385 -1.2806 -1.2806 -0.9766 -0.9766 -0.5273 -0.5273 -0.3974 -0.3974 0.0200 0.0200 1.8484 1.8484 1.9904 1.9904 2.4237 2.4237 6.1204 6.1204 6.3993 6.3993 9.4782 9.4782 12.7773 12.7773 13.3709 13.3709 13.6695 13.6695 k = 0.0842-0.1032-0.2127 ( 1737 PWs) bands (ev): -12.1168 -12.1168 -10.0010 -10.0010 -2.0145 -2.0145 -1.2837 -1.2837 -0.9808 -0.9808 -0.5294 -0.5294 -0.4039 -0.4039 0.0094 0.0094 1.8287 1.8287 1.9847 1.9847 2.4562 2.4562 6.0598 6.0598 6.3707 6.3707 9.5124 9.5124 12.7307 12.7307 13.3704 13.3704 13.7444 13.7444 k = 0.0898-0.1101-0.2269 ( 1739 PWs) bands (ev): -12.1096 -12.1096 -9.9999 -9.9999 -1.9893 -1.9893 -1.2872 -1.2872 -0.9848 -0.9848 -0.5321 -0.5321 -0.4099 -0.4099 -0.0015 -0.0015 1.8088 1.8088 1.9783 1.9783 2.4903 2.4903 5.9969 5.9969 6.3402 6.3402 9.5460 9.5460 12.6886 12.6886 13.3683 13.3683 13.8239 13.8239 k = 0.0954-0.1170-0.2411 ( 1735 PWs) bands (ev): -12.1020 -12.1020 -9.9988 -9.9988 -1.9630 -1.9630 -1.2911 -1.2911 -0.9886 -0.9886 -0.5356 -0.5356 -0.4150 -0.4150 -0.0126 -0.0126 1.7888 1.7888 1.9713 1.9713 2.5259 2.5259 5.9320 5.9320 6.3077 6.3077 9.5784 9.5784 12.6515 12.6515 13.3649 13.3649 13.9070 13.9070 k = 0.1010-0.1239-0.2552 ( 1733 PWs) bands (ev): -12.0942 -12.0942 -9.9977 -9.9977 -1.9359 -1.9359 -1.2953 -1.2953 -0.9922 -0.9922 -0.5402 -0.5402 -0.4190 -0.4190 -0.0239 -0.0239 1.7689 1.7689 1.9636 1.9636 2.5629 2.5629 5.8654 5.8654 6.2732 6.2732 9.6091 9.6091 12.6201 12.6201 13.3604 13.3604 13.9931 13.9931 k = 0.1067-0.1307-0.2694 ( 1737 PWs) bands (ev): -12.0860 -12.0860 -9.9965 -9.9965 -1.9081 -1.9081 -1.2999 -1.2999 -0.9957 -0.9957 -0.5460 -0.5460 -0.4217 -0.4217 -0.0352 -0.0352 1.7490 1.7490 1.9551 1.9551 2.6012 2.6012 5.7973 5.7973 6.2367 6.2367 9.6377 9.6377 12.5949 12.5949 13.3550 13.3550 14.0816 14.0816 k = 0.1123-0.1376-0.2836 ( 1737 PWs) bands (ev): -12.0776 -12.0776 -9.9953 -9.9953 -1.8796 -1.8796 -1.3047 -1.3047 -0.9989 -0.9989 -0.5530 -0.5530 -0.4228 -0.4228 -0.0463 -0.0463 1.7295 1.7295 1.9460 1.9460 2.6405 2.6405 5.7280 5.7280 6.1983 6.1983 9.6638 9.6638 12.5763 12.5763 13.3487 13.3487 14.1720 14.1720 k = 0.1179-0.1445-0.2978 ( 1737 PWs) bands (ev): -12.0690 -12.0690 -9.9940 -9.9940 -1.8507 -1.8507 -1.3097 -1.3097 -1.0019 -1.0019 -0.5614 -0.5614 -0.4223 -0.4223 -0.0573 -0.0573 1.7102 1.7102 1.9361 1.9361 2.6809 2.6809 5.6577 5.6577 6.1581 6.1581 9.6870 9.6870 12.5647 12.5647 13.3415 13.3415 14.2639 14.2639 k = 0.1235-0.1514-0.3120 ( 1737 PWs) bands (ev): -12.0602 -12.0602 -9.9928 -9.9928 -1.8216 -1.8216 -1.3149 -1.3149 -1.0045 -1.0045 -0.5710 -0.5710 -0.4202 -0.4202 -0.0680 -0.0680 1.6914 1.6914 1.9255 1.9255 2.7221 2.7221 5.5868 5.5868 6.1160 6.1160 9.7072 9.7072 12.5605 12.5605 13.3333 13.3333 14.3567 14.3567 k = 0.1291-0.1583-0.3261 ( 1735 PWs) bands (ev): -12.0512 -12.0512 -9.9915 -9.9915 -1.7924 -1.7924 -1.3201 -1.3201 -1.0069 -1.0069 -0.5815 -0.5815 -0.4166 -0.4166 -0.0781 -0.0781 1.6732 1.6732 1.9141 1.9141 2.7641 2.7641 5.5153 5.5153 6.0721 6.0721 9.7241 9.7241 12.5636 12.5636 13.3243 13.3243 14.4497 14.4497 k = 0.1347-0.1651-0.3403 ( 1739 PWs) bands (ev): -12.0421 -12.0421 -9.9901 -9.9901 -1.7635 -1.7635 -1.3252 -1.3252 -1.0090 -1.0090 -0.5931 -0.5931 -0.4118 -0.4118 -0.0875 -0.0875 1.6555 1.6555 1.9020 1.9020 2.8065 2.8065 5.4435 5.4435 6.0265 6.0265 9.7377 9.7377 12.5742 12.5742 13.3143 13.3143 14.5424 14.5424 k = 0.1403-0.1720-0.3545 ( 1741 PWs) bands (ev): -12.0330 -12.0330 -9.9888 -9.9888 -1.7351 -1.7351 -1.3302 -1.3302 -1.0107 -1.0107 -0.6052 -0.6052 -0.4059 -0.4059 -0.0960 -0.0960 1.6384 1.6384 1.8891 1.8891 2.8494 2.8494 5.3717 5.3717 5.9792 5.9792 9.7480 9.7480 12.5922 12.5922 13.3033 13.3033 14.6340 14.6340 k = 0.1460-0.1789-0.3687 ( 1739 PWs) bands (ev): -12.0237 -12.0237 -9.9875 -9.9875 -1.7074 -1.7074 -1.3349 -1.3349 -1.0119 -1.0119 -0.6179 -0.6179 -0.3991 -0.3991 -0.1033 -0.1033 1.6222 1.6222 1.8754 1.8754 2.8925 2.8925 5.3001 5.3001 5.9304 5.9304 9.7551 9.7551 12.6174 12.6174 13.2912 13.2912 14.7235 14.7235 k = 0.1516-0.1858-0.3829 ( 1741 PWs) bands (ev): -12.0144 -12.0144 -9.9862 -9.9862 -1.6807 -1.6807 -1.3394 -1.3394 -1.0126 -1.0126 -0.6309 -0.6309 -0.3918 -0.3918 -0.1092 -0.1092 1.6066 1.6066 1.8610 1.8610 2.9356 2.9356 5.2289 5.2289 5.8801 5.8801 9.7593 9.7593 12.6495 12.6495 13.2781 13.2781 14.8098 14.8098 k = 0.1572-0.1927-0.3970 ( 1737 PWs) bands (ev): -12.0050 -12.0050 -9.9848 -9.9848 -1.6554 -1.6554 -1.3433 -1.3433 -1.0126 -1.0126 -0.6439 -0.6439 -0.3844 -0.3844 -0.1131 -0.1131 1.5919 1.5919 1.8457 1.8457 2.9787 2.9787 5.1585 5.1585 5.8286 5.8286 9.7608 9.7608 12.6883 12.6883 13.2640 13.2640 14.8916 14.8916 k = 0.1628-0.1995-0.4112 ( 1737 PWs) bands (ev): -11.9957 -11.9957 -9.9835 -9.9835 -1.6317 -1.6317 -1.3468 -1.3468 -1.0119 -1.0119 -0.6571 -0.6571 -0.3772 -0.3772 -0.1149 -0.1149 1.5780 1.5780 1.8296 1.8296 3.0213 3.0213 5.0890 5.0890 5.7759 5.7759 9.7599 9.7599 12.7332 12.7332 13.2487 13.2487 14.9670 14.9670 k = 0.1684-0.2064-0.4254 ( 1745 PWs) bands (ev): -11.9865 -11.9865 -9.9822 -9.9822 -1.6100 -1.6100 -1.3498 -1.3498 -1.0104 -1.0104 -0.6703 -0.6703 -0.3708 -0.3708 -0.1139 -0.1139 1.5650 1.5650 1.8126 1.8126 3.0632 3.0632 5.0208 5.0208 5.7220 5.7220 9.7571 9.7571 12.7837 12.7837 13.2323 13.2323 15.0340 15.0340 k = 0.1740-0.2133-0.4396 ( 1745 PWs) bands (ev): -11.9773 -11.9773 -9.9809 -9.9809 -1.5904 -1.5904 -1.3520 -1.3520 -1.0078 -1.0078 -0.6832 -0.6832 -0.3654 -0.3654 -0.1098 -0.1098 1.5529 1.5529 1.7949 1.7949 3.1041 3.1041 4.9543 4.9543 5.6673 5.6673 9.7527 9.7527 12.8396 12.8396 13.2147 13.2147 15.0906 15.0906 k = 0.1796-0.2202-0.4538 ( 1745 PWs) bands (ev): -11.9682 -11.9682 -9.9796 -9.9796 -1.5732 -1.5732 -1.3538 -1.3538 -1.0040 -1.0040 -0.6958 -0.6958 -0.3613 -0.3613 -0.1023 -0.1023 1.5418 1.5418 1.7764 1.7764 3.1436 3.1436 4.8899 4.8899 5.6118 5.6118 9.7470 9.7470 12.9001 12.9001 13.1961 13.1961 15.1345 15.1345 k = 0.1853-0.2271-0.4679 ( 1745 PWs) bands (ev): -11.9593 -11.9593 -9.9784 -9.9784 -1.5584 -1.5584 -1.3550 -1.3550 -0.9991 -0.9991 -0.7079 -0.7079 -0.3589 -0.3589 -0.0912 -0.0912 1.5317 1.5317 1.7570 1.7570 3.1814 3.1814 4.8280 4.8280 5.5557 5.5557 9.7406 9.7406 12.9647 12.9647 13.1766 13.1766 15.1645 15.1645 k = 0.1909-0.2339-0.4821 ( 1747 PWs) bands (ev): -11.9505 -11.9505 -9.9771 -9.9771 -1.5460 -1.5460 -1.3559 -1.3559 -0.9929 -0.9929 -0.7197 -0.7197 -0.3582 -0.3582 -0.0765 -0.0765 1.5226 1.5226 1.7368 1.7368 3.2169 3.2169 4.7693 4.7693 5.4991 5.4991 9.7337 9.7337 13.0319 13.0319 13.1570 13.1570 15.1802 15.1802 k = 0.1965-0.2408-0.4963 ( 1747 PWs) bands (ev): -11.9419 -11.9419 -9.9759 -9.9759 -1.5358 -1.5358 -1.3565 -1.3565 -0.9855 -0.9855 -0.7308 -0.7308 -0.3589 -0.3589 -0.0584 -0.0584 1.5146 1.5146 1.7158 1.7158 3.2493 3.2493 4.7143 4.7143 5.4422 5.4422 9.7267 9.7267 13.0933 13.0933 13.1455 13.1455 15.1828 15.1828 k = 0.2021-0.2477-0.5105 ( 1747 PWs) bands (ev): -11.9335 -11.9335 -9.9748 -9.9748 -1.5277 -1.5277 -1.3572 -1.3572 -0.9769 -0.9769 -0.7412 -0.7412 -0.3610 -0.3610 -0.0371 -0.0371 1.5078 1.5078 1.6941 1.6941 3.2781 3.2781 4.6638 4.6638 5.3853 5.3853 9.7198 9.7198 13.0984 13.0984 13.1919 13.1919 15.1741 15.1741 k = 0.2077-0.2546-0.5246 ( 1751 PWs) bands (ev): -11.9254 -11.9254 -9.9736 -9.9736 -1.5213 -1.5213 -1.3581 -1.3581 -0.9674 -0.9674 -0.7511 -0.7511 -0.3641 -0.3641 -0.0132 -0.0132 1.5020 1.5020 1.6715 1.6715 3.3023 3.3023 4.6187 4.6187 5.3283 5.3283 9.7135 9.7135 13.0766 13.0766 13.2667 13.2667 15.1563 15.1563 k = 0.2133-0.2615-0.5388 ( 1747 PWs) bands (ev): -11.9175 -11.9175 -9.9725 -9.9725 -1.5163 -1.5163 -1.3593 -1.3593 -0.9570 -0.9570 -0.7600 -0.7600 -0.3679 -0.3679 0.0133 0.0133 1.4976 1.4976 1.6482 1.6482 3.3212 3.3212 4.5798 4.5798 5.2716 5.2716 9.7080 9.7080 13.0509 13.0509 13.3462 13.3462 15.1311 15.1311 k = 0.2189-0.2683-0.5530 ( 1743 PWs) bands (ev): -11.9099 -11.9099 -9.9714 -9.9714 -1.5125 -1.5125 -1.3609 -1.3609 -0.9460 -0.9460 -0.7681 -0.7681 -0.3721 -0.3721 0.0418 0.0418 1.4943 1.4943 1.6242 1.6242 3.3339 3.3339 4.5482 4.5482 5.2152 5.2152 9.7035 9.7035 13.0235 13.0235 13.4281 13.4281 15.0998 15.0998 k = 0.2245-0.2752-0.5672 ( 1745 PWs) bands (ev): -11.9027 -11.9027 -9.9704 -9.9704 -1.5097 -1.5097 -1.3630 -1.3630 -0.9348 -0.9348 -0.7755 -0.7755 -0.3768 -0.3768 0.0720 0.0720 1.4923 1.4923 1.5996 1.5996 3.3394 3.3394 4.5245 4.5245 5.1594 5.1594 9.7003 9.7003 12.9945 12.9945 13.5117 13.5117 15.0631 15.0631 k = 0.2302-0.2821-0.5814 ( 1747 PWs) bands (ev): -11.8957 -11.8957 -9.9694 -9.9694 -1.5076 -1.5076 -1.3655 -1.3655 -0.9235 -0.9235 -0.7818 -0.7818 -0.3815 -0.3815 0.1036 0.1036 1.4914 1.4914 1.5744 1.5744 3.3371 3.3371 4.5094 4.5094 5.1043 5.1043 9.6984 9.6984 12.9643 12.9643 13.5965 13.5965 15.0216 15.0216 k = 0.2358-0.2890-0.5955 ( 1753 PWs) bands (ev): -11.8891 -11.8891 -9.9685 -9.9685 -1.5062 -1.5062 -1.3684 -1.3684 -0.9124 -0.9124 -0.7873 -0.7873 -0.3862 -0.3862 0.1362 0.1362 1.4914 1.4914 1.5492 1.5492 3.3269 3.3269 4.5032 4.5032 5.0501 5.0501 9.6982 9.6982 12.9327 12.9327 13.6818 13.6818 14.9766 14.9766 k = 0.2414-0.2959-0.6097 ( 1749 PWs) bands (ev): -11.8828 -11.8828 -9.9676 -9.9676 -1.5052 -1.5052 -1.3714 -1.3714 -0.9017 -0.9017 -0.7916 -0.7916 -0.3906 -0.3906 0.1698 0.1698 1.4905 1.4905 1.5257 1.5257 3.3087 3.3087 4.5060 4.5060 4.9969 4.9969 9.6998 9.6998 12.9000 12.9000 13.7675 13.7675 14.9298 14.9298 k = 0.2470-0.3028-0.6239 ( 1749 PWs) bands (ev): -11.8770 -11.8770 -9.9668 -9.9668 -1.5048 -1.5048 -1.3745 -1.3745 -0.8916 -0.8916 -0.7948 -0.7948 -0.3947 -0.3947 0.2038 0.2038 1.4806 1.4806 1.5121 1.5121 3.2830 3.2830 4.5172 4.5172 4.9448 4.9448 9.7032 9.7032 12.8663 12.8663 13.8528 13.8528 14.8825 14.8825 k = 0.2526-0.3096-0.6381 ( 1751 PWs) bands (ev): -11.8714 -11.8714 -9.9660 -9.9660 -1.5049 -1.5049 -1.3775 -1.3775 -0.8822 -0.8822 -0.7970 -0.7970 -0.3984 -0.3984 0.2382 0.2382 1.4576 1.4576 1.5127 1.5127 3.2504 3.2504 4.5362 4.5362 4.8940 4.8940 9.7087 9.7087 12.8315 12.8315 13.9369 13.9369 14.8363 14.8363 k = 0.2582-0.3165-0.6523 ( 1747 PWs) bands (ev): -11.8663 -11.8663 -9.9652 -9.9652 -1.5056 -1.5056 -1.3802 -1.3802 -0.8738 -0.8738 -0.7980 -0.7980 -0.4017 -0.4017 0.2729 0.2729 1.4302 1.4302 1.5187 1.5187 3.2118 3.2118 4.5621 4.5621 4.8446 4.8446 9.7163 9.7163 12.7959 12.7959 14.0187 14.0187 14.7925 14.7925 k = 0.2638-0.3234-0.6664 ( 1747 PWs) bands (ev): -11.8616 -11.8616 -9.9645 -9.9645 -1.5069 -1.5069 -1.3824 -1.3824 -0.8662 -0.8662 -0.7979 -0.7979 -0.4043 -0.4043 0.3075 0.3075 1.4012 1.4012 1.5274 1.5274 3.1679 3.1679 4.5941 4.5941 4.7968 4.7968 9.7262 9.7262 12.7593 12.7593 14.0965 14.0965 14.7530 14.7530 k = 0.2695-0.3303-0.6806 ( 1751 PWs) bands (ev): -11.8572 -11.8572 -9.9639 -9.9639 -1.5093 -1.5093 -1.3840 -1.3840 -0.8595 -0.8595 -0.7968 -0.7968 -0.4065 -0.4065 0.3418 0.3418 1.3713 1.3713 1.5382 1.5382 3.1198 3.1198 4.6310 4.6310 4.7509 4.7509 9.7383 9.7383 12.7219 12.7219 14.1673 14.1673 14.7204 14.7204 k = 0.2751-0.3372-0.6948 ( 1749 PWs) bands (ev): -11.8533 -11.8533 -9.9633 -9.9633 -1.5125 -1.5125 -1.3847 -1.3847 -0.8535 -0.8535 -0.7949 -0.7949 -0.4080 -0.4080 0.3760 0.3760 1.3407 1.3407 1.5507 1.5507 3.0681 3.0681 4.6699 4.6699 4.7091 4.7091 9.7529 9.7529 12.6839 12.6839 14.2264 14.2264 14.6992 14.6992 k = 0.2807-0.3440-0.7090 ( 1747 PWs) bands (ev): -11.8498 -11.8498 -9.9628 -9.9628 -1.5168 -1.5168 -1.3845 -1.3845 -0.8481 -0.8481 -0.7923 -0.7923 -0.4089 -0.4089 0.4098 0.4098 1.3095 1.3095 1.5651 1.5651 3.0137 3.0137 4.6594 4.6594 4.7224 4.7224 9.7698 9.7698 12.6452 12.6452 14.2671 14.2671 14.6958 14.6958 k = 0.2863-0.3509-0.7232 ( 1743 PWs) bands (ev): -11.8466 -11.8466 -9.9623 -9.9623 -1.5223 -1.5223 -1.3831 -1.3831 -0.8429 -0.8429 -0.7891 -0.7891 -0.4092 -0.4092 0.4432 0.4432 1.2779 1.2779 1.5809 1.5809 2.9569 2.9569 4.6196 4.6196 4.7698 4.7698 9.7893 9.7893 12.6060 12.6060 14.2840 14.2840 14.7151 14.7151 k = 0.2919-0.3578-0.7373 ( 1747 PWs) bands (ev): -11.8439 -11.8439 -9.9619 -9.9619 -1.5290 -1.5290 -1.3807 -1.3807 -0.8380 -0.8380 -0.7856 -0.7856 -0.4089 -0.4089 0.4761 0.4761 1.2457 1.2457 1.5983 1.5983 2.8982 2.8982 4.5806 4.5806 4.8210 4.8210 9.8113 9.8113 12.5664 12.5664 14.2774 14.2774 14.7560 14.7560 k = 0.2975-0.3647-0.7515 ( 1747 PWs) bands (ev): -11.8415 -11.8415 -9.9615 -9.9615 -1.5369 -1.5369 -1.3773 -1.3773 -0.8330 -0.8330 -0.7819 -0.7819 -0.4080 -0.4080 0.5088 0.5088 1.2132 1.2132 1.6171 1.6171 2.8381 2.8381 4.5433 4.5433 4.8748 4.8748 9.8359 9.8359 12.5264 12.5264 14.2534 14.2534 14.8114 14.8114 k = 0.3031-0.3716-0.7657 ( 1747 PWs) bands (ev): -11.8396 -11.8396 -9.9611 -9.9611 -1.5459 -1.5459 -1.3729 -1.3729 -0.8280 -0.8280 -0.7778 -0.7778 -0.4067 -0.4067 0.5410 0.5410 1.1803 1.1803 1.6370 1.6370 2.7770 2.7770 4.5078 4.5078 4.9307 4.9307 9.8630 9.8630 12.4862 12.4862 14.2179 14.2179 14.8723 14.8723 k = 0.3088-0.3784-0.7799 ( 1749 PWs) bands (ev): -11.8379 -11.8379 -9.9609 -9.9609 -1.5560 -1.5560 -1.3676 -1.3676 -0.8229 -0.8229 -0.7733 -0.7733 -0.4049 -0.4049 0.5730 0.5730 1.1471 1.1471 1.6580 1.6580 2.7150 2.7150 4.4742 4.4742 4.9882 4.9882 9.8928 9.8928 12.4458 12.4458 14.1752 14.1752 14.9259 14.9259 k = 0.3144-0.3853-0.7941 ( 1749 PWs) bands (ev): -11.8367 -11.8367 -9.9606 -9.9606 -1.5671 -1.5671 -1.3613 -1.3613 -0.8178 -0.8178 -0.7684 -0.7684 -0.4026 -0.4026 0.6048 0.6048 1.1136 1.1136 1.6797 1.6797 2.6526 2.6526 4.4425 4.4425 5.0471 5.0471 9.9252 9.9252 12.4054 12.4054 14.1274 14.1274 14.9580 14.9580 k = 0.3200-0.3922-0.8082 ( 1749 PWs) bands (ev): -11.8358 -11.8358 -9.9604 -9.9604 -1.5791 -1.5791 -1.3543 -1.3543 -0.8128 -0.8128 -0.7628 -0.7628 -0.4000 -0.4000 0.6365 0.6365 1.0800 1.0800 1.7022 1.7022 2.5897 2.5897 4.4127 4.4127 5.1072 5.1072 9.9602 9.9602 12.3650 12.3650 14.0760 14.0760 14.9751 14.9751 k = 0.3256-0.3991-0.8224 ( 1751 PWs) bands (ev): -11.8352 -11.8352 -9.9603 -9.9603 -1.5921 -1.5921 -1.3467 -1.3467 -0.8080 -0.8080 -0.7563 -0.7563 -0.3970 -0.3970 0.6681 0.6681 1.0461 1.0461 1.7250 1.7250 2.5267 2.5267 4.3848 4.3848 5.1682 5.1682 9.9978 9.9978 12.3247 12.3247 14.0216 14.0216 14.9878 14.9878 k = 0.3312-0.4060-0.8366 ( 1747 PWs) bands (ev): -11.8349 -11.8349 -9.9602 -9.9602 -1.6058 -1.6058 -1.3384 -1.3384 -0.8035 -0.8035 -0.7487 -0.7487 -0.3937 -0.3937 0.6997 0.6997 1.0122 1.0122 1.7482 1.7482 2.4637 2.4637 4.3587 4.3587 5.2301 5.2301 10.0380 10.0380 12.2847 12.2847 13.9645 13.9645 14.9999 14.9999 k = 0.3368-0.4128-0.8508 ( 1747 PWs) bands (ev): -11.8349 -11.8349 -9.9601 -9.9601 -1.6203 -1.6203 -1.3296 -1.3296 -0.7993 -0.7993 -0.7402 -0.7402 -0.3901 -0.3901 0.7313 0.7313 0.9784 0.9784 1.7713 1.7713 2.4008 2.4008 4.3344 4.3344 5.2925 5.2925 10.0806 10.0806 12.2449 12.2449 13.9051 13.9051 15.0122 15.0122 k = 0.3424-0.4197-0.8650 ( 1743 PWs) bands (ev): -11.8352 -11.8352 -9.9601 -9.9601 -1.6354 -1.6354 -1.3204 -1.3204 -0.7955 -0.7955 -0.7304 -0.7304 -0.3863 -0.3863 0.7629 0.7629 0.9447 0.9447 1.7943 1.7943 2.3382 2.3382 4.3119 4.3119 5.3555 5.3555 10.1258 10.1258 12.2056 12.2056 13.8435 13.8435 15.0252 15.0252 k = 0.3481-0.4266-0.8791 ( 1745 PWs) bands (ev): -11.8358 -11.8358 -9.9601 -9.9601 -1.6511 -1.6511 -1.3108 -1.3108 -0.7920 -0.7920 -0.7196 -0.7196 -0.3823 -0.3823 0.7941 0.7941 0.9117 0.9117 1.8169 1.8169 2.2760 2.2760 4.2910 4.2910 5.4186 5.4186 10.1733 10.1733 12.1667 12.1667 13.7797 13.7797 15.0388 15.0388 k = 0.6519-0.2485-0.7676 ( 1745 PWs) bands (ev): -11.8358 -11.8358 -9.9601 -9.9601 -1.6511 -1.6511 -1.3108 -1.3108 -0.7920 -0.7920 -0.7196 -0.7196 -0.3823 -0.3823 0.7941 0.7941 0.9117 0.9117 1.8169 1.8169 2.2760 2.2760 4.2910 4.2910 5.4186 5.4186 10.1733 10.1733 12.1667 12.1667 13.7797 13.7797 15.0388 15.0388 k = 0.6465-0.2333-0.7676 ( 1745 PWs) bands (ev): -11.8366 -11.8366 -9.9601 -9.9601 -1.6667 -1.6667 -1.3013 -1.3013 -0.7888 -0.7888 -0.7081 -0.7081 -0.3782 -0.3782 0.8217 0.8217 0.8828 0.8828 1.8381 1.8381 2.2165 2.2165 4.2723 4.2723 5.4797 5.4797 10.2215 10.2215 12.1297 12.1297 13.7161 13.7161 15.0527 15.0527 k = 0.6411-0.2180-0.7676 ( 1745 PWs) bands (ev): -11.8376 -11.8376 -9.9602 -9.9602 -1.6827 -1.6827 -1.2917 -1.2917 -0.7858 -0.7858 -0.6956 -0.6956 -0.3740 -0.3740 0.8291 0.8291 0.8746 0.8746 1.8584 1.8584 2.1579 2.1579 4.2551 4.2551 5.5408 5.5408 10.2717 10.2717 12.0933 12.0933 13.6507 13.6507 15.0671 15.0671 k = 0.6357-0.2028-0.7676 ( 1749 PWs) bands (ev): -11.8388 -11.8388 -9.9602 -9.9602 -1.6990 -1.6990 -1.2819 -1.2819 -0.7829 -0.7829 -0.6823 -0.6823 -0.3696 -0.3696 0.8042 0.8042 0.8989 0.8989 1.8773 1.8773 2.1006 2.1006 4.2392 4.2392 5.6016 5.6016 10.3240 10.3240 12.0575 12.0575 13.5836 13.5836 15.0820 15.0820 k = 0.6302-0.1876-0.7676 ( 1751 PWs) bands (ev): -11.8401 -11.8401 -9.9604 -9.9604 -1.7156 -1.7156 -1.2720 -1.2720 -0.7800 -0.7800 -0.6681 -0.6681 -0.3650 -0.3650 0.7733 0.7733 0.9298 0.9298 1.8938 1.8938 2.0457 2.0457 4.2246 4.2246 5.6622 5.6622 10.3781 10.3781 12.0226 12.0226 13.5150 13.5150 15.0972 15.0972 k = 0.6248-0.1723-0.7676 ( 1747 PWs) bands (ev): -11.8416 -11.8416 -9.9605 -9.9605 -1.7322 -1.7322 -1.2621 -1.2621 -0.7770 -0.7770 -0.6531 -0.6531 -0.3602 -0.3602 0.7415 0.7415 0.9622 0.9622 1.9037 1.9037 1.9973 1.9973 4.2113 4.2113 5.7222 5.7222 10.4340 10.4340 11.9884 11.9884 13.4451 13.4451 15.1128 15.1128 k = 0.6194-0.1571-0.7676 ( 1745 PWs) bands (ev): -11.8432 -11.8432 -9.9606 -9.9606 -1.7489 -1.7489 -1.2522 -1.2522 -0.7739 -0.7739 -0.6373 -0.6373 -0.3553 -0.3553 0.7096 0.7096 0.9953 0.9953 1.8920 1.8920 1.9705 1.9705 4.1991 4.1991 5.7816 5.7816 10.4916 10.4916 11.9552 11.9552 13.3739 13.3739 15.1284 15.1284 k = 0.6140-0.1419-0.7676 ( 1743 PWs) bands (ev): -11.8448 -11.8448 -9.9608 -9.9608 -1.7656 -1.7656 -1.2425 -1.2425 -0.7708 -0.7708 -0.6209 -0.6209 -0.3502 -0.3502 0.6779 0.6779 1.0287 1.0287 1.8518 1.8518 1.9721 1.9721 4.1879 4.1879 5.8401 5.8401 10.5506 10.5506 11.9230 11.9230 13.3017 13.3017 15.1442 15.1442 k = 0.6085-0.1266-0.7676 ( 1743 PWs) bands (ev): -11.8466 -11.8466 -9.9610 -9.9610 -1.7822 -1.7822 -1.2330 -1.2330 -0.7675 -0.7675 -0.6040 -0.6040 -0.3448 -0.3448 0.6463 0.6463 1.0622 1.0622 1.8021 1.8021 1.9832 1.9832 4.1776 4.1776 5.8978 5.8978 10.6111 10.6111 11.8917 11.8917 13.2287 13.2287 15.1599 15.1599 k = 0.6031-0.1114-0.7676 ( 1745 PWs) bands (ev): -11.8484 -11.8484 -9.9612 -9.9612 -1.7986 -1.7986 -1.2237 -1.2237 -0.7641 -0.7641 -0.5866 -0.5866 -0.3393 -0.3393 0.6150 0.6150 1.0959 1.0959 1.7508 1.7508 1.9961 1.9961 4.1683 4.1683 5.9542 5.9542 10.6727 10.6727 11.8616 11.8616 13.1552 13.1552 15.1753 15.1753 k = 0.5977-0.0962-0.7676 ( 1747 PWs) bands (ev): -11.8503 -11.8503 -9.9614 -9.9614 -1.8147 -1.8147 -1.2147 -1.2147 -0.7605 -0.7605 -0.5687 -0.5687 -0.3335 -0.3335 0.5842 0.5842 1.1294 1.1294 1.6997 1.6997 2.0089 2.0089 4.1598 4.1598 6.0092 6.0092 10.7354 10.7354 11.8327 11.8327 13.0814 13.0814 15.1904 15.1904 k = 0.5923-0.0809-0.7676 ( 1749 PWs) bands (ev): -11.8522 -11.8522 -9.9616 -9.9616 -1.8305 -1.8305 -1.2061 -1.2061 -0.7568 -0.7568 -0.5506 -0.5506 -0.3275 -0.3275 0.5538 0.5538 1.1627 1.1627 1.6496 1.6496 2.0211 2.0211 4.1521 4.1521 6.0628 6.0628 10.7989 10.7989 11.8050 11.8050 13.0075 13.0075 15.2052 15.2052 k = 0.5868-0.0657-0.7676 ( 1755 PWs) bands (ev): -11.8541 -11.8541 -9.9618 -9.9618 -1.8459 -1.8459 -1.1979 -1.1979 -0.7530 -0.7530 -0.5325 -0.5325 -0.3212 -0.3212 0.5238 0.5238 1.1955 1.1955 1.6008 1.6008 2.0324 2.0324 4.1450 4.1450 6.1146 6.1146 10.8631 10.8631 11.7786 11.7786 12.9337 12.9337 15.2193 15.2193 k = 0.5814-0.0504-0.7676 ( 1755 PWs) bands (ev): -11.8560 -11.8560 -9.9621 -9.9621 -1.8607 -1.8607 -1.1900 -1.1900 -0.7490 -0.7490 -0.5143 -0.5143 -0.3143 -0.3143 0.4945 0.4945 1.2279 1.2279 1.5535 1.5535 2.0428 2.0428 4.1385 4.1385 6.1646 6.1646 10.9278 10.9278 11.7535 11.7535 12.8604 12.8604 15.2329 15.2329 k = 0.5760-0.0352-0.7676 ( 1751 PWs) bands (ev): -11.8579 -11.8579 -9.9623 -9.9623 -1.8748 -1.8748 -1.1826 -1.1826 -0.7448 -0.7448 -0.4962 -0.4962 -0.3070 -0.3070 0.4657 0.4657 1.2595 1.2595 1.5079 1.5079 2.0524 2.0524 4.1326 4.1326 6.2126 6.2126 10.9928 10.9928 11.7299 11.7299 12.7878 12.7878 15.2457 15.2457 k = 0.5705-0.0200-0.7676 ( 1749 PWs) bands (ev): -11.8597 -11.8597 -9.9625 -9.9625 -1.8883 -1.8883 -1.1757 -1.1757 -0.7405 -0.7405 -0.4787 -0.4787 -0.2990 -0.2990 0.4377 0.4377 1.2901 1.2901 1.4643 1.4643 2.0609 2.0609 4.1273 4.1273 6.2583 6.2583 11.0579 11.0579 11.7077 11.7077 12.7159 12.7159 15.2576 15.2576 k = 0.5651-0.0047-0.7676 ( 1747 PWs) bands (ev): -11.8614 -11.8614 -9.9627 -9.9627 -1.9011 -1.9011 -1.1693 -1.1693 -0.7362 -0.7362 -0.4618 -0.4618 -0.2904 -0.2904 0.4104 0.4104 1.3195 1.3195 1.4229 1.4229 2.0684 2.0684 4.1224 4.1224 6.3015 6.3015 11.1229 11.1229 11.6871 11.6871 12.6450 12.6450 15.2685 15.2685 k = 0.5597 0.0105-0.7676 ( 1751 PWs) bands (ev): -11.8631 -11.8631 -9.9629 -9.9629 -1.9131 -1.9131 -1.1635 -1.1635 -0.7319 -0.7319 -0.4459 -0.4459 -0.2810 -0.2810 0.3839 0.3839 1.3465 1.3465 1.3848 1.3848 2.0750 2.0750 4.1180 4.1180 6.3421 6.3421 11.1876 11.1876 11.6681 11.6681 12.5752 12.5752 15.2782 15.2782 k = 0.5543 0.0257-0.7676 ( 1747 PWs) bands (ev): -11.8647 -11.8647 -9.9630 -9.9630 -1.9242 -1.9242 -1.1581 -1.1581 -0.7276 -0.7276 -0.4311 -0.4311 -0.2708 -0.2708 0.3585 0.3585 1.3437 1.3437 1.3777 1.3777 2.0807 2.0807 4.1139 4.1139 6.3799 6.3799 11.2518 11.2518 11.6509 11.6509 12.5067 12.5067 15.2867 15.2867 k = 0.5488 0.0410-0.7676 ( 1745 PWs) bands (ev): -11.8661 -11.8661 -9.9632 -9.9632 -1.9344 -1.9344 -1.1533 -1.1533 -0.7235 -0.7235 -0.4178 -0.4178 -0.2597 -0.2597 0.3341 0.3341 1.3109 1.3109 1.4014 1.4014 2.0856 2.0856 4.1103 4.1103 6.4147 6.4147 11.3152 11.3152 11.6355 11.6355 12.4394 12.4394 15.2936 15.2936 k = 0.5434 0.0562-0.7676 ( 1745 PWs) bands (ev): -11.8675 -11.8675 -9.9634 -9.9634 -1.9437 -1.9437 -1.1491 -1.1491 -0.7196 -0.7196 -0.4059 -0.4059 -0.2479 -0.2479 0.3109 0.3109 1.2798 1.2798 1.4243 1.4243 2.0897 2.0897 4.1071 4.1071 6.4463 6.4463 11.3775 11.3775 11.6223 11.6223 12.3734 12.3734 15.2989 15.2989 k = 0.5380 0.0714-0.7676 ( 1743 PWs) bands (ev): -11.8687 -11.8687 -9.9635 -9.9635 -1.9520 -1.9520 -1.1453 -1.1453 -0.7158 -0.7158 -0.3957 -0.3957 -0.2356 -0.2356 0.2893 0.2893 1.2516 1.2516 1.4452 1.4452 2.0931 2.0931 4.1043 4.1043 6.4747 6.4747 11.4379 11.4379 11.6120 11.6120 12.3087 12.3087 15.3025 15.3025 k = 0.5326 0.0867-0.7676 ( 1737 PWs) bands (ev): -11.8697 -11.8697 -9.9636 -9.9636 -1.9592 -1.9592 -1.1420 -1.1420 -0.7124 -0.7124 -0.3870 -0.3870 -0.2232 -0.2232 0.2693 0.2693 1.2267 1.2267 1.4640 1.4640 2.0958 2.0958 4.1018 4.1018 6.4996 6.4996 11.4940 11.4940 11.6068 11.6068 12.2453 12.2453 15.3044 15.3044 k = 0.5271 0.1019-0.7676 ( 1733 PWs) bands (ev): -11.8706 -11.8706 -9.9637 -9.9637 -1.9654 -1.9654 -1.1393 -1.1393 -0.7094 -0.7094 -0.3799 -0.3799 -0.2111 -0.2111 0.2513 0.2513 1.2051 1.2051 1.4802 1.4802 2.0980 2.0980 4.0998 4.0998 6.5211 6.5211 11.5374 11.5374 11.6154 11.6154 12.1830 12.1830 15.3047 15.3047 k = 0.5217 0.1171-0.7676 ( 1732 PWs) bands (ev): -11.8714 -11.8714 -9.9638 -9.9638 -1.9706 -1.9706 -1.1371 -1.1371 -0.7068 -0.7068 -0.3743 -0.3743 -0.2000 -0.2000 0.2356 0.2356 1.1872 1.1872 1.4938 1.4938 2.0996 2.0996 4.0980 4.0980 6.5388 6.5388 11.5543 11.5543 11.6512 11.6512 12.1219 12.1219 15.3038 15.3038 k = 0.5163 0.1324-0.7676 ( 1736 PWs) bands (ev): -11.8720 -11.8720 -9.9639 -9.9639 -1.9746 -1.9746 -1.1355 -1.1355 -0.7048 -0.7048 -0.3701 -0.3701 -0.1905 -0.1905 0.2228 0.2228 1.1731 1.1731 1.5045 1.5045 2.1008 2.1008 4.0967 4.0967 6.5525 6.5525 11.5561 11.5561 11.7029 11.7029 12.0620 12.0620 15.3021 15.3021 k = 0.5109 0.1476-0.7676 ( 1736 PWs) bands (ev): -11.8724 -11.8724 -9.9640 -9.9640 -1.9775 -1.9775 -1.1343 -1.1343 -0.7033 -0.7033 -0.3671 -0.3671 -0.1831 -0.1831 0.2131 0.2131 1.1629 1.1629 1.5122 1.5122 2.1016 2.1016 4.0957 4.0957 6.5625 6.5625 11.5547 11.5547 11.7583 11.7583 12.0035 12.0035 15.3004 15.3004 k = 0.5054 0.1629-0.7676 ( 1736 PWs) bands (ev): -11.8727 -11.8727 -9.9640 -9.9640 -1.9792 -1.9792 -1.1336 -1.1336 -0.7024 -0.7024 -0.3654 -0.3654 -0.1785 -0.1785 0.2072 0.2072 1.1568 1.1568 1.5169 1.5169 2.1020 2.1020 4.0951 4.0951 6.5684 6.5684 11.5533 11.5533 11.8121 11.8121 11.9483 11.9483 15.2991 15.2991 k = 0.5000 0.1781-0.7676 ( 1738 PWs) bands (ev): -11.8728 -11.8728 -9.9640 -9.9640 -1.9798 -1.9798 -1.1334 -1.1334 -0.7021 -0.7021 -0.3648 -0.3648 -0.1769 -0.1769 0.2052 0.2052 1.1547 1.1547 1.5185 1.5185 2.1021 2.1021 4.0949 4.0949 6.5703 6.5703 11.5528 11.5528 11.8459 11.8459 11.9142 11.9142 15.2986 15.2986 k = 0.5000 0.1781-0.7676 ( 1738 PWs) bands (ev): -11.8728 -11.8728 -9.9640 -9.9640 -1.9798 -1.9798 -1.1334 -1.1334 -0.7021 -0.7021 -0.3648 -0.3648 -0.1769 -0.1769 0.2052 0.2052 1.1547 1.1547 1.5185 1.5185 2.1021 2.1021 4.0949 4.0949 6.5703 6.5703 11.5528 11.5528 11.8459 11.8459 11.9142 11.9142 15.2986 15.2986 k = 0.5127 0.1826-0.7583 ( 1738 PWs) bands (ev): -11.8728 -11.8728 -9.9642 -9.9642 -1.9792 -1.9792 -1.1337 -1.1337 -0.7028 -0.7028 -0.3654 -0.3654 -0.1776 -0.1776 0.2071 0.2071 1.1520 1.1520 1.5205 1.5205 2.1033 2.1033 4.0974 4.0974 6.5667 6.5667 11.5210 11.5210 11.8724 11.8724 11.9237 11.9237 15.2730 15.2730 k = 0.5253 0.1871-0.7490 ( 1737 PWs) bands (ev): -11.8726 -11.8726 -9.9647 -9.9647 -1.9773 -1.9773 -1.1348 -1.1348 -0.7047 -0.7047 -0.3671 -0.3671 -0.1798 -0.1798 0.2127 0.2127 1.1437 1.1437 1.5265 1.5265 2.1069 2.1069 4.1047 4.1047 6.5558 6.5558 11.4483 11.4483 11.9117 11.9117 11.9695 11.9695 15.1722 15.1722 k = 0.5380 0.1916-0.7397 ( 1737 PWs) bands (ev): -11.8724 -11.8724 -9.9655 -9.9655 -1.9741 -1.9741 -1.1365 -1.1365 -0.7079 -0.7079 -0.3699 -0.3699 -0.1832 -0.1832 0.2218 0.2218 1.1302 1.1302 1.5364 1.5364 2.1130 2.1130 4.1166 4.1166 6.5379 6.5379 11.3598 11.3598 11.9399 11.9399 12.0506 12.0506 15.0394 15.0394 k = 0.5506 0.1961-0.7304 ( 1737 PWs) bands (ev): -11.8722 -11.8722 -9.9666 -9.9666 -1.9697 -1.9697 -1.1390 -1.1390 -0.7124 -0.7124 -0.3737 -0.3737 -0.1876 -0.1876 0.2339 0.2339 1.1116 1.1116 1.5502 1.5502 2.1212 2.1212 4.1331 4.1331 6.5132 6.5132 11.2651 11.2651 11.9721 11.9721 12.1416 12.1416 14.9021 14.9021 k = 0.5633 0.2006-0.7211 ( 1739 PWs) bands (ev): -11.8718 -11.8718 -9.9680 -9.9680 -1.9641 -1.9641 -1.1421 -1.1421 -0.7180 -0.7180 -0.3786 -0.3786 -0.1926 -0.1926 0.2488 0.2488 1.0882 1.0882 1.5678 1.5678 2.1317 2.1317 4.1538 4.1538 6.4820 6.4820 11.1678 11.1678 12.0115 12.0115 12.2357 12.2357 14.7650 14.7650 k = 0.5760 0.2051-0.7118 ( 1742 PWs) bands (ev): -11.8714 -11.8714 -9.9696 -9.9696 -1.9573 -1.9573 -1.1459 -1.1459 -0.7247 -0.7247 -0.3843 -0.3843 -0.1981 -0.1981 0.2658 0.2658 1.0605 1.0605 1.5890 1.5890 2.1442 2.1442 4.1784 4.1784 6.4446 6.4446 11.0695 11.0695 12.0583 12.0583 12.3309 12.3309 14.6295 14.6295 k = 0.5886 0.2097-0.7026 ( 1744 PWs) bands (ev): -11.8710 -11.8710 -9.9716 -9.9716 -1.9493 -1.9493 -1.1502 -1.1502 -0.7322 -0.7322 -0.3908 -0.3908 -0.2038 -0.2038 0.2847 0.2847 1.0288 1.0288 1.6137 1.6137 2.1589 2.1589 4.2066 4.2066 6.4017 6.4017 10.9709 10.9709 12.1122 12.1122 12.4260 12.4260 14.4964 14.4964 k = 0.6013 0.2142-0.6933 ( 1740 PWs) bands (ev): -11.8705 -11.8705 -9.9737 -9.9737 -1.9401 -1.9401 -1.1550 -1.1550 -0.7406 -0.7406 -0.3979 -0.3979 -0.2095 -0.2095 0.3048 0.3048 0.9937 0.9937 1.6416 1.6416 2.1755 2.1755 4.2381 4.2381 6.3536 6.3536 10.8727 10.8727 12.1727 12.1727 12.5206 12.5206 14.3659 14.3659 k = 0.6140 0.2187-0.6840 ( 1742 PWs) bands (ev): -11.8700 -11.8700 -9.9761 -9.9761 -1.9299 -1.9299 -1.1604 -1.1604 -0.7497 -0.7497 -0.4056 -0.4056 -0.2151 -0.2151 0.3259 0.3259 0.9556 0.9556 1.6727 1.6727 2.1941 2.1941 4.2722 4.2722 6.3009 6.3009 10.7753 10.7753 12.2394 12.2394 12.6142 12.6142 14.2385 14.2385 k = 0.6266 0.2232-0.6747 ( 1742 PWs) bands (ev): -11.8695 -11.8695 -9.9786 -9.9786 -1.9186 -1.9186 -1.1661 -1.1661 -0.7594 -0.7594 -0.4138 -0.4138 -0.2204 -0.2204 0.3475 0.3475 0.9152 0.9152 1.7065 1.7065 2.2145 2.2145 4.3086 4.3086 6.2442 6.2442 10.6790 10.6790 12.3115 12.3115 12.7064 12.7064 14.1146 14.1146 k = 0.6393 0.2277-0.6654 ( 1740 PWs) bands (ev): -11.8690 -11.8690 -9.9813 -9.9813 -1.9063 -1.9063 -1.1721 -1.1721 -0.7694 -0.7694 -0.4224 -0.4224 -0.2255 -0.2255 0.3690 0.3690 0.8729 0.8729 1.7429 1.7429 2.2368 2.2368 4.3468 4.3468 6.1840 6.1840 10.5841 10.5841 12.3885 12.3885 12.7970 12.7970 13.9945 13.9945 k = 0.6519 0.2322-0.6561 ( 1740 PWs) bands (ev): -11.8686 -11.8686 -9.9841 -9.9841 -1.8931 -1.8931 -1.1785 -1.1785 -0.7798 -0.7798 -0.4313 -0.4313 -0.2303 -0.2303 0.3900 0.3900 0.8296 0.8296 1.7817 1.7817 2.2609 2.2609 4.3864 4.3864 6.1208 6.1208 10.4909 10.4909 12.4699 12.4699 12.8853 12.8853 13.8790 13.8790 k = 0.6519 0.2322-0.6561 ( 1740 PWs) bands (ev): -11.8686 -11.8686 -9.9841 -9.9841 -1.8931 -1.8931 -1.1785 -1.1785 -0.7798 -0.7798 -0.4313 -0.4313 -0.2303 -0.2303 0.3900 0.3900 0.8296 0.8296 1.7817 1.7817 2.2609 2.2609 4.3864 4.3864 6.1208 6.1208 10.4909 10.4909 12.4699 12.4699 12.8853 12.8853 13.8790 13.8790 k = 0.6487 0.2311-0.6397 ( 1742 PWs) bands (ev): -11.8696 -11.8696 -9.9879 -9.9879 -1.8892 -1.8892 -1.1792 -1.1792 -0.7762 -0.7762 -0.4417 -0.4417 -0.2334 -0.2334 0.4185 0.4185 0.8023 0.8023 1.7977 1.7977 2.2471 2.2471 4.4152 4.4152 6.1104 6.1104 10.5266 10.5266 12.4855 12.4855 12.8621 12.8621 13.8186 13.8186 k = 0.6455 0.2299-0.6234 ( 1746 PWs) bands (ev): -11.8710 -11.8710 -9.9921 -9.9921 -1.8846 -1.8846 -1.1799 -1.1799 -0.7721 -0.7721 -0.4532 -0.4532 -0.2373 -0.2373 0.4453 0.4453 0.7760 0.7760 1.8149 1.8149 2.2368 2.2368 4.4438 4.4438 6.1004 6.1004 10.5655 10.5655 12.5025 12.5025 12.8386 12.8386 13.7562 13.7562 k = 0.6422 0.2288-0.6071 ( 1748 PWs) bands (ev): -11.8727 -11.8727 -9.9966 -9.9966 -1.8793 -1.8793 -1.1808 -1.1808 -0.7678 -0.7678 -0.4657 -0.4657 -0.2419 -0.2419 0.4697 0.4697 0.7518 0.7518 1.8331 1.8331 2.2296 2.2296 4.4724 4.4724 6.0905 6.0905 10.6078 10.6078 12.5209 12.5209 12.8149 12.8149 13.6914 13.6914 k = 0.6390 0.2276-0.5908 ( 1750 PWs) bands (ev): -11.8748 -11.8748 -10.0015 -10.0015 -1.8733 -1.8733 -1.1819 -1.1819 -0.7632 -0.7632 -0.4793 -0.4793 -0.2472 -0.2472 0.4906 0.4906 0.7313 0.7313 1.8523 1.8523 2.2252 2.2252 4.5011 4.5011 6.0810 6.0810 10.6534 10.6534 12.5406 12.5406 12.7909 12.7909 13.6242 13.6242 k = 0.6358 0.2265-0.5744 ( 1749 PWs) bands (ev): -11.8773 -11.8773 -10.0068 -10.0068 -1.8666 -1.8666 -1.1832 -1.1832 -0.7585 -0.7585 -0.4938 -0.4938 -0.2533 -0.2533 0.5059 0.5059 0.7172 0.7172 1.8725 1.8725 2.2229 2.2229 4.5301 4.5301 6.0716 6.0716 10.7023 10.7023 12.5613 12.5613 12.7666 12.7666 13.5543 13.5543 k = 0.6326 0.2253-0.5581 ( 1751 PWs) bands (ev): -11.8801 -11.8801 -10.0124 -10.0124 -1.8593 -1.8593 -1.1848 -1.1848 -0.7541 -0.7541 -0.5091 -0.5091 -0.2599 -0.2599 0.5134 0.5134 0.7121 0.7121 1.8934 1.8934 2.2223 2.2223 4.5593 4.5593 6.0625 6.0625 10.7544 10.7544 12.5825 12.5825 12.7424 12.7424 13.4817 13.4817 k = 0.6293 0.2241-0.5418 ( 1749 PWs) bands (ev): -11.8833 -11.8833 -10.0182 -10.0182 -1.8512 -1.8512 -1.1867 -1.1867 -0.7499 -0.7499 -0.5250 -0.5250 -0.2671 -0.2671 0.5120 0.5120 0.7174 0.7174 1.9152 1.9152 2.2230 2.2230 4.5889 4.5889 6.0537 6.0537 10.8096 10.8096 12.6031 12.6031 12.7191 12.7191 13.4064 13.4064 k = 0.6261 0.2230-0.5254 ( 1751 PWs) bands (ev): -11.8867 -11.8867 -10.0244 -10.0244 -1.8425 -1.8425 -1.1891 -1.1891 -0.7466 -0.7466 -0.5412 -0.5412 -0.2749 -0.2749 0.5031 0.5031 0.7320 0.7320 1.9376 1.9376 2.2245 2.2245 4.6190 4.6190 6.0451 6.0451 10.8677 10.8677 12.6191 12.6191 12.7004 12.7004 13.3287 13.3287 k = 0.6229 0.2218-0.5091 ( 1753 PWs) bands (ev): -11.8904 -11.8904 -10.0309 -10.0309 -1.8331 -1.8331 -1.1919 -1.1919 -0.7446 -0.7446 -0.5569 -0.5569 -0.2831 -0.2831 0.4895 0.4895 0.7536 0.7536 1.9606 1.9606 2.2265 2.2265 4.6497 4.6497 6.0367 6.0367 10.9286 10.9286 12.6195 12.6195 12.6968 12.6968 13.2490 13.2490 k = 0.6196 0.2207-0.4928 ( 1749 PWs) bands (ev): -11.8944 -11.8944 -10.0377 -10.0377 -1.8229 -1.8229 -1.1952 -1.1952 -0.7445 -0.7445 -0.5716 -0.5716 -0.2918 -0.2918 0.4737 0.4737 0.7797 0.7797 1.9842 1.9842 2.2287 2.2287 4.6812 4.6812 6.0286 6.0286 10.9922 10.9922 12.6000 12.6000 12.7121 12.7121 13.1678 13.1678 k = 0.6164 0.2195-0.4764 ( 1747 PWs) bands (ev): -11.8986 -11.8986 -10.0447 -10.0447 -1.8121 -1.8121 -1.1991 -1.1991 -0.7474 -0.7474 -0.5843 -0.5843 -0.3007 -0.3007 0.4573 0.4573 0.8088 0.8088 2.0082 2.0082 2.2307 2.2307 4.7136 4.7136 6.0207 6.0207 11.0582 11.0582 12.5696 12.5696 12.7365 12.7365 13.0861 13.0861 k = 0.6132 0.2184-0.4601 ( 1745 PWs) bands (ev): -11.9031 -11.9031 -10.0519 -10.0519 -1.8006 -1.8006 -1.2036 -1.2036 -0.7538 -0.7538 -0.5940 -0.5940 -0.3100 -0.3100 0.4412 0.4412 0.8400 0.8400 2.0324 2.0324 2.2325 2.2325 4.7470 4.7470 6.0129 6.0129 11.1262 11.1262 12.5328 12.5328 12.7642 12.7642 13.0054 13.0054 k = 0.6099 0.2172-0.4438 ( 1745 PWs) bands (ev): -11.9077 -11.9077 -10.0593 -10.0593 -1.7886 -1.7886 -1.2088 -1.2088 -0.7644 -0.7644 -0.6002 -0.6002 -0.3195 -0.3195 0.4262 0.4262 0.8726 0.8726 2.0569 2.0569 2.2340 2.2340 4.7813 4.7813 6.0054 6.0054 11.1960 11.1960 12.4899 12.4899 12.7926 12.7926 12.9283 12.9283 k = 0.6067 0.2161-0.4274 ( 1746 PWs) bands (ev): -11.9126 -11.9126 -10.0669 -10.0669 -1.7759 -1.7759 -1.2149 -1.2149 -0.7790 -0.7790 -0.6028 -0.6028 -0.3291 -0.3291 0.4125 0.4125 0.9060 0.9060 2.0814 2.0814 2.2351 2.2351 4.8166 4.8166 5.9981 5.9981 11.2670 11.2670 12.4401 12.4401 12.8111 12.8111 12.8668 12.8668 k = 0.6035 0.2149-0.4111 ( 1744 PWs) bands (ev): -11.9176 -11.9176 -10.0747 -10.0747 -1.7627 -1.7627 -1.2218 -1.2218 -0.7968 -0.7968 -0.6024 -0.6024 -0.3387 -0.3387 0.4002 0.4002 0.9400 0.9400 2.1057 2.1057 2.2360 2.2360 4.8529 4.8529 5.9909 5.9909 11.3387 11.3387 12.3820 12.3820 12.7710 12.7710 12.8715 12.8715 k = 0.6002 0.2138-0.3948 ( 1742 PWs) bands (ev): -11.9227 -11.9227 -10.0826 -10.0826 -1.7488 -1.7488 -1.2296 -1.2296 -0.8169 -0.8169 -0.5996 -0.5996 -0.3481 -0.3481 0.3894 0.3894 0.9742 0.9742 2.1296 2.1296 2.2371 2.2371 4.8903 4.8903 5.9839 5.9839 11.4104 11.4104 12.3148 12.3148 12.7140 12.7140 12.9024 12.9024 k = 0.5970 0.2126-0.3784 ( 1741 PWs) bands (ev): -11.9280 -11.9280 -10.0906 -10.0906 -1.7346 -1.7346 -1.2385 -1.2385 -0.8385 -0.8385 -0.5951 -0.5951 -0.3573 -0.3573 0.3801 0.3801 1.0083 1.0083 2.1524 2.1524 2.2389 2.2389 4.9286 4.9286 5.9771 5.9771 11.4811 11.4811 12.2385 12.2385 12.6637 12.6637 12.9368 12.9368 k = 0.5938 0.2115-0.3621 ( 1740 PWs) bands (ev): -11.9333 -11.9333 -10.0987 -10.0987 -1.7198 -1.7198 -1.2484 -1.2484 -0.8607 -0.8607 -0.5893 -0.5893 -0.3664 -0.3664 0.3722 0.3722 1.0418 1.0418 2.1731 2.1731 2.2427 2.2427 4.9678 4.9678 5.9705 5.9705 11.5495 11.5495 12.1544 12.1544 12.6223 12.6223 12.9726 12.9726 k = 0.5905 0.2103-0.3458 ( 1736 PWs) bands (ev): -11.9388 -11.9388 -10.1068 -10.1068 -1.7047 -1.7047 -1.2595 -1.2595 -0.8830 -0.8830 -0.5827 -0.5827 -0.3750 -0.3750 0.3656 0.3656 1.0744 1.0744 2.1901 2.1901 2.2503 2.2503 5.0079 5.0079 5.9642 5.9642 11.6138 11.6138 12.0644 12.0644 12.5904 12.5904 13.0094 13.0094 k = 0.5873 0.2092-0.3294 ( 1738 PWs) bands (ev): -11.9443 -11.9443 -10.1150 -10.1150 -1.6894 -1.6894 -1.2718 -1.2718 -0.9048 -0.9048 -0.5758 -0.5758 -0.3832 -0.3832 0.3602 0.3602 1.1057 1.1057 2.2018 2.2018 2.2635 2.2635 5.0487 5.0487 5.9579 5.9579 11.6713 11.6713 11.9712 11.9712 12.5683 12.5683 13.0468 13.0468 k = 0.5841 0.2080-0.3131 ( 1738 PWs) bands (ev): -11.9498 -11.9498 -10.1232 -10.1232 -1.6739 -1.6739 -1.2851 -1.2851 -0.9259 -0.9259 -0.5684 -0.5684 -0.3909 -0.3909 0.3560 0.3560 1.1353 1.1353 2.2092 2.2092 2.2815 2.2815 5.0901 5.0901 5.9518 5.9518 11.7156 11.7156 11.8802 11.8802 12.5570 12.5570 13.0847 13.0847 k = 0.5808 0.2069-0.2968 ( 1738 PWs) bands (ev): -11.9553 -11.9553 -10.1314 -10.1314 -1.6583 -1.6583 -1.2996 -1.2996 -0.9458 -0.9458 -0.5609 -0.5609 -0.3980 -0.3980 0.3527 0.3527 1.1626 1.1626 2.2149 2.2149 2.3024 2.3024 5.1321 5.1321 5.9459 5.9459 11.7173 11.7173 11.8200 11.8200 12.5580 12.5580 13.1230 13.1230 k = 0.5776 0.2057-0.2804 ( 1742 PWs) bands (ev): -11.9608 -11.9608 -10.1395 -10.1395 -1.6428 -1.6428 -1.3150 -1.3150 -0.9644 -0.9644 -0.5535 -0.5535 -0.4046 -0.4046 0.3503 0.3503 1.1872 1.1872 2.2205 2.2205 2.3245 2.3245 5.1745 5.1745 5.9402 5.9402 11.6425 11.6425 11.8232 11.8232 12.5723 12.5723 13.1615 13.1615 k = 0.5744 0.2046-0.2641 ( 1740 PWs) bands (ev): -11.9662 -11.9662 -10.1475 -10.1475 -1.6275 -1.6275 -1.3311 -1.3311 -0.9814 -0.9814 -0.5461 -0.5461 -0.4104 -0.4104 0.3488 0.3488 1.2088 1.2088 2.2275 2.2275 2.3470 2.3470 5.2171 5.2171 5.9346 5.9346 11.5457 11.5457 11.8352 11.8352 12.6006 12.6006 13.2002 13.2002 k = 0.5711 0.2034-0.2478 ( 1736 PWs) bands (ev): -11.9716 -11.9716 -10.1555 -10.1555 -1.6128 -1.6128 -1.3476 -1.3476 -0.9969 -0.9969 -0.5389 -0.5389 -0.4154 -0.4154 0.3480 0.3480 1.2270 1.2270 2.2363 2.2363 2.3696 2.3696 5.2598 5.2598 5.9293 5.9293 11.4454 11.4454 11.8388 11.8388 12.6416 12.6416 13.2390 13.2390 k = 0.5679 0.2023-0.2314 ( 1730 PWs) bands (ev): -11.9769 -11.9769 -10.1633 -10.1633 -1.5988 -1.5988 -1.3641 -1.3641 -1.0107 -1.0107 -0.5320 -0.5320 -0.4196 -0.4196 0.3478 0.3478 1.2416 1.2416 2.2475 2.2475 2.3920 2.3920 5.3024 5.3024 5.9241 5.9241 11.3448 11.3448 11.8328 11.8328 12.6937 12.6937 13.2775 13.2775 k = 0.5647 0.2011-0.2151 ( 1726 PWs) bands (ev): -11.9821 -11.9821 -10.1709 -10.1709 -1.5861 -1.5861 -1.3801 -1.3801 -1.0229 -1.0229 -0.5254 -0.5254 -0.4229 -0.4229 0.3481 0.3481 1.2522 1.2522 2.2613 2.2613 2.4139 2.4139 5.3447 5.3447 5.9191 5.9191 11.2451 11.2451 11.8186 11.8186 12.7543 12.7543 13.3159 13.3159 k = 0.5614 0.2000-0.1988 ( 1728 PWs) bands (ev): -11.9872 -11.9872 -10.1783 -10.1783 -1.5753 -1.5753 -1.3951 -1.3951 -1.0336 -1.0336 -0.5194 -0.5194 -0.4255 -0.4255 0.3488 0.3488 1.2589 1.2589 2.2777 2.2777 2.4352 2.4352 5.3866 5.3866 5.9143 5.9143 11.1469 11.1469 11.7980 11.7980 12.8209 12.8209 13.3537 13.3537 k = 0.5582 0.1988-0.1824 ( 1728 PWs) bands (ev): -11.9922 -11.9922 -10.1856 -10.1856 -1.5671 -1.5671 -1.4080 -1.4080 -1.0427 -1.0427 -0.5141 -0.5141 -0.4270 -0.4270 0.3499 0.3499 1.2619 1.2619 2.2968 2.2968 2.4559 2.4559 5.4278 5.4278 5.9096 5.9096 11.0509 11.0509 11.7729 11.7729 12.8917 12.8917 13.3910 13.3910 k = 0.5550 0.1977-0.1661 ( 1722 PWs) bands (ev): -11.9970 -11.9970 -10.1926 -10.1926 -1.5623 -1.5623 -1.4179 -1.4179 -1.0503 -1.0503 -0.5094 -0.5094 -0.4276 -0.4276 0.3514 0.3514 1.2614 1.2614 2.3183 2.3183 2.4760 2.4760 5.4683 5.4683 5.9052 5.9052 10.9575 10.9575 11.7446 11.7446 12.9650 12.9650 13.4276 13.4276 k = 0.5517 0.1965-0.1498 ( 1717 PWs) bands (ev): -12.0016 -12.0016 -10.1993 -10.1993 -1.5618 -1.5618 -1.4239 -1.4239 -1.0564 -1.0564 -0.5054 -0.5054 -0.4272 -0.4272 0.3532 0.3532 1.2577 1.2577 2.3419 2.3419 2.4953 2.4953 5.5077 5.5077 5.9010 5.9010 10.8670 10.8670 11.7142 11.7142 13.0393 13.0393 13.4634 13.4634 k = 0.5485 0.1954-0.1335 ( 1715 PWs) bands (ev): -12.0060 -12.0060 -10.2058 -10.2058 -1.5655 -1.5655 -1.4259 -1.4259 -1.0612 -1.0612 -0.5022 -0.5022 -0.4259 -0.4259 0.3550 0.3550 1.2511 1.2511 2.3671 2.3671 2.5137 2.5137 5.5460 5.5460 5.8970 5.8970 10.7800 10.7800 11.6826 11.6826 13.1135 13.1135 13.4981 13.4981 k = 0.5453 0.1942-0.1171 ( 1713 PWs) bands (ev): -12.0102 -12.0102 -10.2120 -10.2120 -1.5730 -1.5730 -1.4247 -1.4247 -1.0647 -1.0647 -0.4996 -0.4996 -0.4238 -0.4238 0.3570 0.3570 1.2421 1.2421 2.3935 2.3935 2.5312 2.5312 5.5829 5.5829 5.8932 5.8932 10.6966 10.6966 11.6506 11.6506 13.1868 13.1868 13.5317 13.5317 k = 0.5420 0.1931-0.1008 ( 1712 PWs) bands (ev): -12.0142 -12.0142 -10.2178 -10.2178 -1.5830 -1.5830 -1.4211 -1.4211 -1.0669 -1.0669 -0.4977 -0.4977 -0.4210 -0.4210 0.3591 0.3591 1.2313 1.2313 2.4205 2.4205 2.5479 2.5479 5.6182 5.6182 5.8897 5.8897 10.6173 10.6173 11.6186 11.6186 13.2585 13.2585 13.5639 13.5639 k = 0.5388 0.1919-0.0845 ( 1712 PWs) bands (ev): -12.0180 -12.0180 -10.2233 -10.2233 -1.5944 -1.5944 -1.4163 -1.4163 -1.0680 -1.0680 -0.4962 -0.4962 -0.4178 -0.4178 0.3612 0.3612 1.2190 1.2190 2.4478 2.4478 2.5635 2.5635 5.6517 5.6517 5.8865 5.8865 10.5424 10.5424 11.5873 11.5873 13.3277 13.3277 13.5947 13.5947 k = 0.5356 0.1908-0.0681 ( 1710 PWs) bands (ev): -12.0215 -12.0215 -10.2284 -10.2284 -1.6064 -1.6064 -1.4110 -1.4110 -1.0680 -1.0680 -0.4951 -0.4951 -0.4142 -0.4142 0.3633 0.3633 1.2059 1.2059 2.4747 2.4747 2.5782 2.5782 5.6833 5.6833 5.8835 5.8835 10.4721 10.4721 11.5571 11.5571 13.3940 13.3940 13.6238 13.6238 k = 0.5323 0.1896-0.0518 ( 1707 PWs) bands (ev): -12.0247 -12.0247 -10.2331 -10.2331 -1.6184 -1.6184 -1.4057 -1.4057 -1.0671 -1.0671 -0.4942 -0.4942 -0.4104 -0.4104 0.3654 0.3654 1.1922 1.1922 2.5008 2.5008 2.5919 2.5919 5.7127 5.7127 5.8809 5.8809 10.4069 10.4069 11.5283 11.5283 13.4567 13.4567 13.6511 13.6511 k = 0.5291 0.1885-0.0355 ( 1705 PWs) bands (ev): -12.0277 -12.0277 -10.2374 -10.2374 -1.6300 -1.6300 -1.4009 -1.4009 -1.0655 -1.0655 -0.4936 -0.4936 -0.4067 -0.4067 0.3674 0.3674 1.1784 1.1784 2.5257 2.5257 2.6046 2.6046 5.7398 5.7398 5.8786 5.8786 10.3469 10.3469 11.5012 11.5012 13.5152 13.5152 13.6764 13.6764 k = 0.5259 0.1873-0.0191 ( 1699 PWs) bands (ev): -12.0304 -12.0304 -10.2414 -10.2414 -1.6407 -1.6407 -1.3965 -1.3965 -1.0633 -1.0633 -0.4930 -0.4930 -0.4030 -0.4030 0.3694 0.3694 1.1650 1.1650 2.5488 2.5488 2.6162 2.6162 5.7643 5.7643 5.8767 5.8767 10.2924 10.2924 11.4762 11.4762 13.5691 13.5691 13.6997 13.6997 k = 0.5226 0.1861-0.0028 ( 1699 PWs) bands (ev): -12.0328 -12.0328 -10.2448 -10.2448 -1.6506 -1.6506 -1.3928 -1.3928 -1.0608 -1.0608 -0.4926 -0.4926 -0.3995 -0.3995 0.3712 0.3712 1.1523 1.1523 2.5698 2.5698 2.6268 2.6268 5.7860 5.7860 5.8753 5.8753 10.2438 10.2438 11.4535 11.4535 13.6179 13.6179 13.7206 13.7206 k = 0.5194 0.1850 0.0135 ( 1693 PWs) bands (ev): -12.0348 -12.0348 -10.2479 -10.2479 -1.6593 -1.6593 -1.3896 -1.3896 -1.0581 -1.0581 -0.4922 -0.4922 -0.3963 -0.3963 0.3728 0.3728 1.1405 1.1405 2.5885 2.5885 2.6366 2.6366 5.8048 5.8048 5.8745 5.8745 10.2011 10.2011 11.4333 11.4333 13.6611 13.6611 13.7393 13.7393 k = 0.5162 0.1838 0.0299 ( 1699 PWs) bands (ev): -12.0366 -12.0366 -10.2505 -10.2505 -1.6669 -1.6669 -1.3871 -1.3871 -1.0555 -1.0555 -0.4921 -0.4921 -0.3936 -0.3936 0.3741 0.3741 1.1301 1.1301 2.6041 2.6041 2.6453 2.6453 5.8201 5.8201 5.8744 5.8744 10.1647 10.1647 11.4159 11.4159 13.6981 13.6981 13.7555 13.7555 k = 0.5129 0.1827 0.0462 ( 1692 PWs) bands (ev): -12.0381 -12.0381 -10.2526 -10.2526 -1.6732 -1.6732 -1.3851 -1.3851 -1.0531 -1.0531 -0.4917 -0.4917 -0.3911 -0.3911 0.3754 0.3754 1.1212 1.1212 2.6166 2.6166 2.6531 2.6531 5.8320 5.8320 5.8754 5.8754 10.1346 10.1346 11.4014 11.4014 13.7285 13.7286 13.7695 13.7695 k = 0.5097 0.1815 0.0625 ( 1690 PWs) bands (ev): -12.0392 -12.0392 -10.2543 -10.2543 -1.6781 -1.6781 -1.3835 -1.3835 -1.0510 -1.0510 -0.4916 -0.4916 -0.3892 -0.3892 0.3763 0.3763 1.1141 1.1141 2.6259 2.6259 2.6598 2.6598 5.8402 5.8402 5.8773 5.8773 10.1111 10.1111 11.3900 11.3900 13.7517 13.7517 13.7813 13.7813 k = 0.5065 0.1804 0.0789 ( 1690 PWs) bands (ev): -12.0401 -12.0401 -10.2555 -10.2555 -1.6817 -1.6817 -1.3825 -1.3825 -1.0494 -1.0494 -0.4915 -0.4915 -0.3878 -0.3878 0.3770 0.3770 1.1089 1.1089 2.6323 2.6323 2.6649 2.6649 5.8451 5.8451 5.8796 5.8796 10.0941 10.0941 11.3818 11.3818 13.7673 13.7673 13.7908 13.7908 k = 0.5032 0.1792 0.0952 ( 1690 PWs) bands (ev): -12.0406 -12.0406 -10.2562 -10.2562 -1.6838 -1.6838 -1.3819 -1.3819 -1.0484 -1.0484 -0.4914 -0.4914 -0.3869 -0.3869 0.3774 0.3774 1.1057 1.1057 2.6360 2.6360 2.6682 2.6682 5.8475 5.8475 5.8815 5.8815 10.0840 10.0840 11.3768 11.3768 13.7759 13.7759 13.7975 13.7975 k = 0.5000 0.1781 0.1115 ( 1682 PWs) bands (ev): -12.0407 -12.0407 -10.2564 -10.2564 -1.6845 -1.6845 -1.3816 -1.3816 -1.0480 -1.0480 -0.4913 -0.4913 -0.3866 -0.3866 0.3776 0.3776 1.1046 1.1046 2.6373 2.6373 2.6694 2.6694 5.8484 5.8484 5.8824 5.8824 10.0806 10.0806 11.3751 11.3751 13.7786 13.7786 13.7999 13.7999 k = 0.5000-0.6128-0.3838 ( 1746 PWs) bands (ev): -11.8581 -11.8581 -9.9940 -9.9940 -1.6131 -1.6131 -1.3060 -1.3060 -0.9784 -0.9784 -0.4442 -0.4442 -0.2443 -0.2443 -0.0787 -0.0787 0.6375 0.6375 2.4813 2.4813 3.5240 3.5240 4.2703 4.2703 4.9811 4.9811 9.0108 9.0108 12.5560 12.5560 14.0567 14.0567 14.6175 14.6175 k = 0.5132-0.6051-0.3790 ( 1751 PWs) bands (ev): -11.8581 -11.8581 -9.9940 -9.9940 -1.6141 -1.6141 -1.3057 -1.3057 -0.9781 -0.9781 -0.4447 -0.4447 -0.2447 -0.2447 -0.0760 -0.0760 0.6375 0.6375 2.4789 2.4789 3.5166 3.5166 4.2748 4.2748 4.9845 4.9845 9.0137 9.0137 12.5587 12.5587 14.0517 14.0517 14.6136 14.6136 k = 0.5264-0.5974-0.3741 ( 1752 PWs) bands (ev): -11.8582 -11.8582 -9.9940 -9.9940 -1.6169 -1.6169 -1.3046 -1.3046 -0.9771 -0.9771 -0.4456 -0.4456 -0.2455 -0.2455 -0.0680 -0.0680 0.6375 0.6375 2.4715 2.4715 3.4949 3.4949 4.2878 4.2878 4.9947 4.9947 9.0224 9.0224 12.5671 12.5671 14.0365 14.0365 14.6021 14.6021 k = 0.5396-0.5896-0.3693 ( 1751 PWs) bands (ev): -11.8583 -11.8583 -9.9939 -9.9939 -1.6215 -1.6215 -1.3028 -1.3028 -0.9754 -0.9754 -0.4470 -0.4470 -0.2466 -0.2466 -0.0551 -0.0551 0.6376 0.6376 2.4597 2.4597 3.4607 3.4607 4.3074 4.3074 5.0116 5.0116 9.0369 9.0369 12.5809 12.5809 14.0116 14.0116 14.5827 14.5827 k = 0.5529-0.5819-0.3644 ( 1750 PWs) bands (ev): -11.8584 -11.8584 -9.9937 -9.9937 -1.6278 -1.6278 -1.3002 -1.3002 -0.9730 -0.9730 -0.4487 -0.4487 -0.2478 -0.2478 -0.0378 -0.0378 0.6377 0.6377 2.4434 2.4434 3.4162 3.4162 4.3316 4.3316 5.0349 5.0349 9.0572 9.0572 12.6002 12.6002 13.9773 13.9773 14.5557 14.5557 k = 0.5661-0.5741-0.3596 ( 1748 PWs) bands (ev): -11.8586 -11.8586 -9.9935 -9.9935 -1.6358 -1.6358 -1.2970 -1.2970 -0.9697 -0.9697 -0.4506 -0.4506 -0.2490 -0.2490 -0.0167 -0.0167 0.6379 0.6379 2.4230 2.4230 3.3636 3.3636 4.3582 4.3582 5.0644 5.0644 9.0834 9.0834 12.6248 12.6248 13.9341 13.9341 14.5210 14.5210 k = 0.5793-0.5664-0.3547 ( 1745 PWs) bands (ev): -11.8588 -11.8588 -9.9933 -9.9933 -1.6454 -1.6454 -1.2931 -1.2931 -0.9657 -0.9657 -0.4524 -0.4524 -0.2501 -0.2501 0.0077 0.0077 0.6381 0.6381 2.3988 2.3988 3.3049 3.3049 4.3854 4.3854 5.0995 5.0995 9.1156 9.1156 12.6545 12.6545 13.8827 13.8827 14.4786 14.4786 k = 0.5925-0.5586-0.3499 ( 1741 PWs) bands (ev): -11.8591 -11.8591 -9.9931 -9.9931 -1.6564 -1.6564 -1.2885 -1.2885 -0.9607 -0.9607 -0.4542 -0.4542 -0.2509 -0.2509 0.0349 0.0349 0.6386 0.6386 2.3714 2.3714 3.2417 3.2417 4.4117 4.4117 5.1398 5.1398 9.1536 9.1536 12.6892 12.6892 13.8239 13.8239 14.4289 14.4289 k = 0.6057-0.5509-0.3450 ( 1742 PWs) bands (ev): -11.8594 -11.8594 -9.9928 -9.9928 -1.6686 -1.6686 -1.2835 -1.2835 -0.9548 -0.9548 -0.4557 -0.4557 -0.2516 -0.2516 0.0644 0.0644 0.6392 0.6392 2.3410 2.3410 3.1751 3.1751 4.4361 4.4361 5.1850 5.1850 9.1976 9.1976 12.7286 12.7286 13.7583 13.7583 14.3723 14.3723 k = 0.6189-0.5432-0.3402 ( 1745 PWs) bands (ev): -11.8597 -11.8597 -9.9924 -9.9924 -1.6820 -1.6820 -1.2779 -1.2779 -0.9480 -0.9480 -0.4569 -0.4569 -0.2519 -0.2519 0.0956 0.0956 0.6402 0.6402 2.3080 2.3080 3.1063 3.1063 4.4578 4.4578 5.2344 5.2344 9.2475 9.2475 12.7725 12.7725 13.6869 13.6869 14.3092 14.3092 k = 0.6321-0.5354-0.3353 ( 1747 PWs) bands (ev): -11.8601 -11.8601 -9.9921 -9.9921 -1.6962 -1.6962 -1.2719 -1.2719 -0.9402 -0.9402 -0.4578 -0.4578 -0.2520 -0.2520 0.1281 0.1281 0.6416 0.6416 2.2730 2.2730 3.0362 3.0362 4.4762 4.4762 5.2876 5.2876 9.3033 9.3033 12.8205 12.8205 13.6104 13.6104 14.2403 14.2403 k = 0.6453-0.5277-0.3305 ( 1751 PWs) bands (ev): -11.8605 -11.8605 -9.9917 -9.9917 -1.7113 -1.7113 -1.2654 -1.2654 -0.9315 -0.9315 -0.4581 -0.4581 -0.2519 -0.2519 0.1614 0.1614 0.6436 0.6436 2.2362 2.2362 2.9653 2.9653 4.4909 4.4909 5.3442 5.3442 9.3649 9.3649 12.8722 12.8722 13.5295 13.5295 14.1661 14.1661 k = 0.6586-0.5199-0.3256 ( 1755 PWs) bands (ev): -11.8609 -11.8609 -9.9912 -9.9912 -1.7269 -1.7269 -1.2587 -1.2587 -0.9219 -0.9219 -0.4580 -0.4580 -0.2515 -0.2515 0.1950 0.1950 0.6466 0.6466 2.1982 2.1982 2.8945 2.8945 4.5017 4.5017 5.4036 5.4036 9.4323 9.4323 12.9270 12.9270 13.4455 13.4455 14.0877 14.0877 k = 0.6718-0.5122-0.3208 ( 1752 PWs) bands (ev): -11.8614 -11.8614 -9.9907 -9.9907 -1.7429 -1.7429 -1.2515 -1.2515 -0.9114 -0.9114 -0.4574 -0.4574 -0.2508 -0.2508 0.2281 0.2281 0.6507 0.6507 2.1592 2.1592 2.8242 2.8242 4.5086 4.5086 5.4655 5.4655 9.5053 9.5053 12.9840 12.9840 13.3591 13.3591 14.0061 14.0061 k = 0.6850-0.5044-0.3159 ( 1750 PWs) bands (ev): -11.8619 -11.8619 -9.9902 -9.9902 -1.7591 -1.7591 -1.2442 -1.2442 -0.9000 -0.9000 -0.4563 -0.4563 -0.2499 -0.2499 0.2601 0.2601 0.6564 0.6564 2.1196 2.1196 2.7551 2.7551 4.5115 4.5115 5.5293 5.5293 9.5836 9.5836 13.0411 13.0411 13.2720 13.2720 13.9224 13.9224 k = 0.6982-0.4967-0.3111 ( 1750 PWs) bands (ev): -11.8625 -11.8625 -9.9896 -9.9896 -1.7754 -1.7754 -1.2368 -1.2368 -0.8880 -0.8880 -0.4549 -0.4549 -0.2487 -0.2487 0.2902 0.2902 0.6641 0.6641 2.0798 2.0798 2.6876 2.6876 4.5104 4.5104 5.5946 5.5946 9.6672 9.6672 13.0900 13.0900 13.1916 13.1916 13.8389 13.8389 k = 0.7114-0.4890-0.3062 ( 1754 PWs) bands (ev): -11.8631 -11.8631 -9.9890 -9.9890 -1.7916 -1.7916 -1.2293 -1.2293 -0.8753 -0.8753 -0.4530 -0.4530 -0.2473 -0.2473 0.3175 0.3175 0.6743 0.6743 2.0399 2.0399 2.6221 2.6221 4.5055 4.5055 5.6610 5.6610 9.7557 9.7557 13.0680 13.0680 13.1778 13.1778 13.7589 13.7589 k = 0.7246-0.4812-0.3014 ( 1756 PWs) bands (ev): -11.8638 -11.8638 -9.9884 -9.9884 -1.8077 -1.8077 -1.2217 -1.2217 -0.8621 -0.8621 -0.4507 -0.4507 -0.2457 -0.2457 0.3413 0.3413 0.6875 0.6875 2.0004 2.0004 2.5592 2.5592 4.4970 4.4970 5.7281 5.7281 9.8490 9.8490 12.9849 12.9849 13.2149 13.2149 13.6893 13.6893 k = 0.7378-0.4735-0.2965 ( 1752 PWs) bands (ev): -11.8645 -11.8645 -9.9878 -9.9878 -1.8233 -1.8233 -1.2141 -1.2141 -0.8485 -0.8485 -0.4480 -0.4480 -0.2438 -0.2438 0.3608 0.3608 0.7042 0.7042 1.9613 1.9613 2.4993 2.4993 4.4852 4.4852 5.7954 5.7954 9.9467 9.9467 12.8959 12.8959 13.2351 13.2351 13.6433 13.6433 k = 0.7510-0.4657-0.2917 ( 1750 PWs) bands (ev): -11.8652 -11.8652 -9.9871 -9.9871 -1.8386 -1.8386 -1.2066 -1.2066 -0.8347 -0.8347 -0.4451 -0.4451 -0.2417 -0.2417 0.3757 0.3757 0.7242 0.7242 1.9230 1.9230 2.4428 2.4428 4.4703 4.4703 5.8626 5.8626 10.0486 10.0486 12.8068 12.8068 13.2179 13.2179 13.6364 13.6364 k = 0.7643-0.4580-0.2868 ( 1751 PWs) bands (ev): -11.8660 -11.8660 -9.9864 -9.9864 -1.8533 -1.8533 -1.1993 -1.1993 -0.8207 -0.8207 -0.4419 -0.4419 -0.2393 -0.2393 0.3857 0.3857 0.7473 0.7473 1.8857 1.8857 2.3903 2.3903 4.4526 4.4526 5.9291 5.9291 10.1542 10.1542 12.7188 12.7188 13.1620 13.1620 13.6690 13.6690 k = 0.7775-0.4502-0.2820 ( 1747 PWs) bands (ev): -11.8668 -11.8668 -9.9856 -9.9856 -1.8673 -1.8673 -1.1921 -1.1921 -0.8068 -0.8068 -0.4385 -0.4385 -0.2366 -0.2366 0.3912 0.3912 0.7732 0.7732 1.8496 1.8496 2.3423 2.3423 4.4325 4.4325 5.9946 5.9946 10.2634 10.2634 12.6329 12.6329 13.0812 13.0812 13.7271 13.7271 k = 0.7907-0.4425-0.2771 ( 1744 PWs) bands (ev): -11.8677 -11.8677 -9.9849 -9.9849 -1.8806 -1.8806 -1.1852 -1.1852 -0.7931 -0.7931 -0.4349 -0.4349 -0.2335 -0.2335 0.3925 0.3925 0.8008 0.8008 1.8149 1.8149 2.2990 2.2990 4.4103 4.4103 6.0587 6.0587 10.3758 10.3758 12.5498 12.5498 12.9870 12.9870 13.7991 13.7991 k = 0.8039-0.4348-0.2723 ( 1740 PWs) bands (ev): -11.8686 -11.8686 -9.9841 -9.9841 -1.8931 -1.8931 -1.1785 -1.1785 -0.7798 -0.7798 -0.4313 -0.4313 -0.2303 -0.2303 0.3900 0.3900 0.8296 0.8296 1.7817 1.7817 2.2609 2.2609 4.3864 4.3864 6.1208 6.1208 10.4909 10.4909 12.4699 12.4699 12.8853 12.8853 13.8790 13.8790 Writing output data file CdCN2.save init_run : 0.39s CPU 0.61s WALL ( 1 calls) electrons : 82.81s CPU 84.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 82.81s CPU 84.96s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 357 calls) cegterg : 74.20s CPU 75.12s WALL ( 367 calls) Called by sum_band: Called by *egterg: h_psi : 54.05s CPU 54.97s WALL ( 6264 calls) s_psi : 0.94s CPU 1.00s WALL ( 6264 calls) g_psi : 0.07s CPU 0.07s WALL ( 5540 calls) cdiaghg : 22.14s CPU 22.36s WALL ( 5897 calls) cegterg:over : 1.60s CPU 1.63s WALL ( 5540 calls) cegterg:upda : 1.07s CPU 1.09s WALL ( 5540 calls) cegterg:last : 0.58s CPU 0.66s WALL ( 1081 calls) cdiaghg:chol : 1.09s CPU 1.16s WALL ( 5897 calls) cdiaghg:inve : 0.59s CPU 0.57s WALL ( 5897 calls) cdiaghg:para : 1.28s CPU 1.34s WALL ( 11794 calls) Called by h_psi: h_psi:vloc : 51.20s CPU 52.30s WALL ( 6264 calls) h_psi:vnl : 2.79s CPU 2.63s WALL ( 6264 calls) add_vuspsi : 1.33s CPU 1.29s WALL ( 6264 calls) General routines calbec : 1.44s CPU 1.32s WALL ( 6264 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 45.07s CPU 46.11s WALL ( 485852 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.10s WALL ( 714 calls) Parallel routines fft_scatter : 12.54s CPU 13.00s WALL ( 485875 calls) PWSCF : 1m32.34s CPU 2m 6.15s WALL This run was terminated on: 16:56:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=