Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:49:28 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: ./LiScS2.save/ file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 74 74 20 1903 1903 281 Max 75 75 21 1907 1907 286 Sum 2677 2677 739 68559 68559 10197 bravais-lattice index = 14 lattice parameter (alat) = 12.2198 a.u. unit-cell volume = 485.0988 (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 = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.219758 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.837449 celldm(5)= 0.837449 celldm(6)= 0.837449 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.837449 0.546515 0.000000 ) a(3) = ( 0.837449 0.249084 0.486452 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.532345 -0.936921 ) b(2) = ( 0.000000 1.829776 -0.936921 ) b(3) = ( 0.000000 0.000000 2.055700 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) Sc 11.00 44.95590 Sc( 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= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0153234 -0.0093692), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0306469 -0.0187384), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0459703 -0.0281076), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0612938 -0.0374768), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0766172 -0.0468460), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0919407 -0.0562152), wk = 0.0030120 k( 8) = ( 0.0700000 -0.1072641 -0.0655844), wk = 0.0030120 k( 9) = ( 0.0800000 -0.1225876 -0.0749537), wk = 0.0030120 k( 10) = ( 0.0900000 -0.1379110 -0.0843229), wk = 0.0030120 k( 11) = ( 0.1000000 -0.1532345 -0.0936921), wk = 0.0030120 k( 12) = ( 0.1100000 -0.1685579 -0.1030613), wk = 0.0030120 k( 13) = ( 0.1200000 -0.1838814 -0.1124305), wk = 0.0030120 k( 14) = ( 0.1300000 -0.1992048 -0.1217997), wk = 0.0030120 k( 15) = ( 0.1400000 -0.2145283 -0.1311689), wk = 0.0030120 k( 16) = ( 0.1500000 -0.2298517 -0.1405381), wk = 0.0030120 k( 17) = ( 0.1600000 -0.2451752 -0.1499073), wk = 0.0030120 k( 18) = ( 0.1700000 -0.2604986 -0.1592765), wk = 0.0030120 k( 19) = ( 0.1800000 -0.2758220 -0.1686457), wk = 0.0030120 k( 20) = ( 0.1900000 -0.2911455 -0.1780149), wk = 0.0030120 k( 21) = ( 0.2000000 -0.3064689 -0.1873841), wk = 0.0030120 k( 22) = ( 0.2100000 -0.3217924 -0.1967533), wk = 0.0030120 k( 23) = ( 0.2200000 -0.3371158 -0.2061225), wk = 0.0030120 k( 24) = ( 0.2300000 -0.3524393 -0.2154917), wk = 0.0030120 k( 25) = ( 0.2400000 -0.3677627 -0.2248610), wk = 0.0030120 k( 26) = ( 0.2500000 -0.3830862 -0.2342302), wk = 0.0030120 k( 27) = ( 0.2600000 -0.3984096 -0.2435994), wk = 0.0030120 k( 28) = ( 0.2700000 -0.4137331 -0.2529686), wk = 0.0030120 k( 29) = ( 0.2800000 -0.4290565 -0.2623378), wk = 0.0030120 k( 30) = ( 0.2900000 -0.4443800 -0.2717070), wk = 0.0030120 k( 31) = ( 0.3000000 -0.4597034 -0.2810762), wk = 0.0030120 k( 32) = ( 0.3100000 -0.4750269 -0.2904454), wk = 0.0030120 k( 33) = ( 0.3200000 -0.4903503 -0.2998146), wk = 0.0030120 k( 34) = ( 0.3300000 -0.5056738 -0.3091838), wk = 0.0030120 k( 35) = ( 0.3400000 -0.5209972 -0.3185530), wk = 0.0030120 k( 36) = ( 0.3500000 -0.5363207 -0.3279222), wk = 0.0030120 k( 37) = ( 0.3600000 -0.5516441 -0.3372914), wk = 0.0030120 k( 38) = ( 0.3700000 -0.5669675 -0.3466606), wk = 0.0030120 k( 39) = ( 0.3800000 -0.5822910 -0.3560298), wk = 0.0030120 k( 40) = ( 0.3900000 -0.5976144 -0.3653991), wk = 0.0030120 k( 41) = ( 0.4000000 -0.6129379 -0.3747683), wk = 0.0030120 k( 42) = ( 0.4100000 -0.6282613 -0.3841375), wk = 0.0030120 k( 43) = ( 0.4200000 -0.6435848 -0.3935067), wk = 0.0030120 k( 44) = ( 0.4300000 -0.6589082 -0.4028759), wk = 0.0030120 k( 45) = ( 0.4400000 -0.6742317 -0.4122451), wk = 0.0030120 k( 46) = ( 0.4500000 -0.6895551 -0.4216143), wk = 0.0030120 k( 47) = ( 0.4600000 -0.7048786 -0.4309835), wk = 0.0030120 k( 48) = ( 0.4700000 -0.7202020 -0.4403527), wk = 0.0030120 k( 49) = ( 0.4800000 -0.7355255 -0.4497219), wk = 0.0030120 k( 50) = ( 0.4900000 -0.7508489 -0.4590911), wk = 0.0030120 k( 51) = ( 0.5000000 -0.7661724 -0.4684603), wk = 0.0030120 k( 52) = ( 0.5000000 -0.7661724 -0.4684603), wk = 0.0030120 k( 53) = ( 0.5000000 -0.7554840 -0.4859412), wk = 0.0030120 k( 54) = ( 0.5000000 -0.7447957 -0.5034222), wk = 0.0030120 k( 55) = ( 0.5000000 -0.7341073 -0.5209031), wk = 0.0030120 k( 56) = ( 0.5000000 -0.7234190 -0.5383840), wk = 0.0030120 k( 57) = ( 0.5000000 -0.7127306 -0.5558649), wk = 0.0030120 k( 58) = ( 0.5000000 -0.7020423 -0.5733459), wk = 0.0030120 k( 59) = ( 0.5000000 -0.6913539 -0.5908268), wk = 0.0030120 k( 60) = ( 0.5000000 -0.6806656 -0.6083077), wk = 0.0030120 k( 61) = ( 0.5000000 -0.6699772 -0.6257886), wk = 0.0030120 k( 62) = ( 0.5000000 -0.6592889 -0.6432695), wk = 0.0030120 k( 63) = ( 0.5000000 -0.6486005 -0.6607504), wk = 0.0030120 k( 64) = ( 0.5000000 -0.6379122 -0.6782314), wk = 0.0030120 k( 65) = ( 0.5000000 -0.6272238 -0.6957123), wk = 0.0030120 k( 66) = ( 0.5000000 -0.6165355 -0.7131932), wk = 0.0030120 k( 67) = ( 0.5000000 -0.6058471 -0.7306741), wk = 0.0030120 k( 68) = ( 0.5000000 -0.5951588 -0.7481550), wk = 0.0030120 k( 69) = ( 0.5000000 -0.5844704 -0.7656360), wk = 0.0030120 k( 70) = ( 0.5000000 -0.5737821 -0.7831169), wk = 0.0030120 k( 71) = ( 0.5000000 -0.5630937 -0.8005978), wk = 0.0030120 k( 72) = ( 0.5000000 -0.5524054 -0.8180787), wk = 0.0030120 k( 73) = ( 0.5000000 -0.5417170 -0.8355597), wk = 0.0030120 k( 74) = ( 0.5000000 -0.5310287 -0.8530406), wk = 0.0030120 k( 75) = ( 0.5000000 -0.5203403 -0.8705215), wk = 0.0030120 k( 76) = ( 0.5000000 -0.5096520 -0.8880024), wk = 0.0030120 k( 77) = ( 0.5000000 -0.4989636 -0.9054833), wk = 0.0030120 k( 78) = ( 0.5000000 -0.4882753 -0.9229642), wk = 0.0030120 k( 79) = ( 0.5000000 -0.4775869 -0.9404452), wk = 0.0030120 k( 80) = ( 0.5000000 -0.4668986 -0.9579261), wk = 0.0030120 k( 81) = ( 0.5000000 -0.4562102 -0.9754070), wk = 0.0030120 k( 82) = ( 0.5000000 -0.4455219 -0.9928879), wk = 0.0030120 k( 83) = ( 0.5000000 -0.4348335 -1.0103689), wk = 0.0030120 k( 84) = ( 0.5000000 -0.4241452 -1.0278498), wk = 0.0030120 k( 85) = ( 0.8130770 -0.3310263 -0.8459915), wk = 0.0030120 k( 86) = ( 0.8072793 -0.3221422 -0.8286411), wk = 0.0030120 k( 87) = ( 0.8014816 -0.3132581 -0.8112908), wk = 0.0030120 k( 88) = ( 0.7956839 -0.3043739 -0.7939404), wk = 0.0030120 k( 89) = ( 0.7898861 -0.2954898 -0.7765900), wk = 0.0030120 k( 90) = ( 0.7840884 -0.2866057 -0.7592396), wk = 0.0030120 k( 91) = ( 0.7782907 -0.2777216 -0.7418892), wk = 0.0030120 k( 92) = ( 0.7724930 -0.2688375 -0.7245388), wk = 0.0030120 k( 93) = ( 0.7666953 -0.2599534 -0.7071885), wk = 0.0030120 k( 94) = ( 0.7608975 -0.2510693 -0.6898381), wk = 0.0030120 k( 95) = ( 0.7550998 -0.2421852 -0.6724877), wk = 0.0030120 k( 96) = ( 0.7493021 -0.2333011 -0.6551373), wk = 0.0030120 k( 97) = ( 0.7435044 -0.2244170 -0.6377869), wk = 0.0030120 k( 98) = ( 0.7377066 -0.2155328 -0.6204365), wk = 0.0030120 k( 99) = ( 0.7319089 -0.2066487 -0.6030862), wk = 0.0030120 k( 100) = ( 0.7261112 -0.1977646 -0.5857358), wk = 0.0030120 k( 101) = ( 0.7203135 -0.1888805 -0.5683854), wk = 0.0030120 k( 102) = ( 0.7145157 -0.1799964 -0.5510350), wk = 0.0030120 k( 103) = ( 0.7087180 -0.1711123 -0.5336846), wk = 0.0030120 k( 104) = ( 0.7029203 -0.1622282 -0.5163343), wk = 0.0030120 k( 105) = ( 0.6971226 -0.1533441 -0.4989839), wk = 0.0030120 k( 106) = ( 0.6913248 -0.1444600 -0.4816335), wk = 0.0030120 k( 107) = ( 0.6855271 -0.1355759 -0.4642831), wk = 0.0030120 k( 108) = ( 0.6797294 -0.1266918 -0.4469327), wk = 0.0030120 k( 109) = ( 0.6739317 -0.1178076 -0.4295823), wk = 0.0030120 k( 110) = ( 0.6681340 -0.1089235 -0.4122320), wk = 0.0030120 k( 111) = ( 0.6623362 -0.1000394 -0.3948816), wk = 0.0030120 k( 112) = ( 0.6565385 -0.0911553 -0.3775312), wk = 0.0030120 k( 113) = ( 0.6507408 -0.0822712 -0.3601808), wk = 0.0030120 k( 114) = ( 0.6449431 -0.0733871 -0.3428304), wk = 0.0030120 k( 115) = ( 0.6391453 -0.0645030 -0.3254801), wk = 0.0030120 k( 116) = ( 0.6333476 -0.0556189 -0.3081297), wk = 0.0030120 k( 117) = ( 0.6275499 -0.0467348 -0.2907793), wk = 0.0030120 k( 118) = ( 0.6217522 -0.0378507 -0.2734289), wk = 0.0030120 k( 119) = ( 0.6159545 -0.0289665 -0.2560785), wk = 0.0030120 k( 120) = ( 0.6101567 -0.0200824 -0.2387281), wk = 0.0030120 k( 121) = ( 0.6043590 -0.0111983 -0.2213778), wk = 0.0030120 k( 122) = ( 0.5985613 -0.0023142 -0.2040274), wk = 0.0030120 k( 123) = ( 0.5927636 0.0065699 -0.1866770), wk = 0.0030120 k( 124) = ( 0.5869658 0.0154540 -0.1693266), wk = 0.0030120 k( 125) = ( 0.5811681 0.0243381 -0.1519762), wk = 0.0030120 k( 126) = ( 0.5753704 0.0332222 -0.1346259), wk = 0.0030120 k( 127) = ( 0.5695727 0.0421063 -0.1172754), wk = 0.0030120 k( 128) = ( 0.5637749 0.0509905 -0.0999251), wk = 0.0030120 k( 129) = ( 0.5579772 0.0598746 -0.0825747), wk = 0.0030120 k( 130) = ( 0.5521795 0.0687587 -0.0652243), wk = 0.0030120 k( 131) = ( 0.5463818 0.0776428 -0.0478739), wk = 0.0030120 k( 132) = ( 0.5405841 0.0865269 -0.0305235), wk = 0.0030120 k( 133) = ( 0.5347863 0.0954110 -0.0131732), wk = 0.0030120 k( 134) = ( 0.5289886 0.1042951 0.0041772), wk = 0.0030120 k( 135) = ( 0.5231909 0.1131792 0.0215276), wk = 0.0030120 k( 136) = ( 0.5173932 0.1220633 0.0388780), wk = 0.0030120 k( 137) = ( 0.5115954 0.1309474 0.0562284), wk = 0.0030120 k( 138) = ( 0.5057977 0.1398316 0.0735788), wk = 0.0030120 k( 139) = ( 0.5000000 0.1487157 0.0909291), wk = 0.0030120 k( 140) = ( 0.5000000 0.1487157 0.0909291), wk = 0.0030120 k( 141) = ( 0.4807692 0.1429958 0.0874319), wk = 0.0030120 k( 142) = ( 0.4615385 0.1372760 0.0839346), wk = 0.0030120 k( 143) = ( 0.4423077 0.1315562 0.0804373), wk = 0.0030120 k( 144) = ( 0.4230769 0.1258363 0.0769400), wk = 0.0030120 k( 145) = ( 0.4038462 0.1201165 0.0734428), wk = 0.0030120 k( 146) = ( 0.3846154 0.1143967 0.0699455), wk = 0.0030120 k( 147) = ( 0.3653846 0.1086768 0.0664482), wk = 0.0030120 k( 148) = ( 0.3461538 0.1029570 0.0629509), wk = 0.0030120 k( 149) = ( 0.3269231 0.0972372 0.0594537), wk = 0.0030120 k( 150) = ( 0.3076923 0.0915173 0.0559564), wk = 0.0030120 k( 151) = ( 0.2884615 0.0857975 0.0524591), wk = 0.0030120 k( 152) = ( 0.2692308 0.0800777 0.0489618), wk = 0.0030120 k( 153) = ( 0.2500000 0.0743578 0.0454646), wk = 0.0030120 k( 154) = ( 0.2307692 0.0686380 0.0419673), wk = 0.0030120 k( 155) = ( 0.2115385 0.0629182 0.0384700), wk = 0.0030120 k( 156) = ( 0.1923077 0.0571983 0.0349727), wk = 0.0030120 k( 157) = ( 0.1730769 0.0514785 0.0314755), wk = 0.0030120 k( 158) = ( 0.1538461 0.0457587 0.0279782), wk = 0.0030120 k( 159) = ( 0.1346154 0.0400388 0.0244809), wk = 0.0030120 k( 160) = ( 0.1153846 0.0343190 0.0209836), wk = 0.0030120 k( 161) = ( 0.0961538 0.0285992 0.0174864), wk = 0.0030120 k( 162) = ( 0.0769231 0.0228793 0.0139891), wk = 0.0030120 k( 163) = ( 0.0576923 0.0171595 0.0104918), wk = 0.0030120 k( 164) = ( 0.0384615 0.0114397 0.0069945), wk = 0.0030120 k( 165) = ( 0.0192308 0.0057198 0.0034973), wk = 0.0030120 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 168) = ( 0.0058214 -0.0089204 -0.0174212), wk = 0.0030120 k( 169) = ( 0.0116428 -0.0178407 -0.0348424), wk = 0.0030120 k( 170) = ( 0.0174641 -0.0267611 -0.0522635), wk = 0.0030120 k( 171) = ( 0.0232855 -0.0356814 -0.0696847), wk = 0.0030120 k( 172) = ( 0.0291069 -0.0446018 -0.0871059), wk = 0.0030120 k( 173) = ( 0.0349283 -0.0535222 -0.1045271), wk = 0.0030120 k( 174) = ( 0.0407497 -0.0624425 -0.1219483), wk = 0.0030120 k( 175) = ( 0.0465711 -0.0713629 -0.1393695), wk = 0.0030120 k( 176) = ( 0.0523924 -0.0802833 -0.1567906), wk = 0.0030120 k( 177) = ( 0.0582138 -0.0892036 -0.1742118), wk = 0.0030120 k( 178) = ( 0.0640352 -0.0981240 -0.1916330), wk = 0.0030120 k( 179) = ( 0.0698566 -0.1070443 -0.2090542), wk = 0.0030120 k( 180) = ( 0.0756779 -0.1159647 -0.2264754), wk = 0.0030120 k( 181) = ( 0.0814993 -0.1248851 -0.2438966), wk = 0.0030120 k( 182) = ( 0.0873207 -0.1338054 -0.2613177), wk = 0.0030120 k( 183) = ( 0.0931421 -0.1427258 -0.2787389), wk = 0.0030120 k( 184) = ( 0.0989635 -0.1516462 -0.2961601), wk = 0.0030120 k( 185) = ( 0.1047849 -0.1605665 -0.3135813), wk = 0.0030120 k( 186) = ( 0.1106062 -0.1694869 -0.3310025), wk = 0.0030120 k( 187) = ( 0.1164276 -0.1784072 -0.3484236), wk = 0.0030120 k( 188) = ( 0.1222490 -0.1873276 -0.3658448), wk = 0.0030120 k( 189) = ( 0.1280704 -0.1962480 -0.3832660), wk = 0.0030120 k( 190) = ( 0.1338918 -0.2051683 -0.4006872), wk = 0.0030120 k( 191) = ( 0.1397132 -0.2140887 -0.4181084), wk = 0.0030120 k( 192) = ( 0.1455345 -0.2230091 -0.4355296), wk = 0.0030120 k( 193) = ( 0.1513559 -0.2319294 -0.4529508), wk = 0.0030120 k( 194) = ( 0.1571773 -0.2408498 -0.4703719), wk = 0.0030120 k( 195) = ( 0.1629987 -0.2497702 -0.4877931), wk = 0.0030120 k( 196) = ( 0.1688200 -0.2586905 -0.5052143), wk = 0.0030120 k( 197) = ( 0.1746414 -0.2676109 -0.5226355), wk = 0.0030120 k( 198) = ( 0.1804628 -0.2765312 -0.5400566), wk = 0.0030120 k( 199) = ( 0.1862842 -0.2854516 -0.5574778), wk = 0.0030120 k( 200) = ( 0.1921056 -0.2943720 -0.5748990), wk = 0.0030120 k( 201) = ( 0.1979270 -0.3032923 -0.5923202), wk = 0.0030120 k( 202) = ( 0.2037483 -0.3122127 -0.6097414), wk = 0.0030120 k( 203) = ( 0.2095697 -0.3211331 -0.6271626), wk = 0.0030120 k( 204) = ( 0.2153911 -0.3300534 -0.6445838), wk = 0.0030120 k( 205) = ( 0.2212125 -0.3389738 -0.6620049), wk = 0.0030120 k( 206) = ( 0.2270339 -0.3478941 -0.6794261), wk = 0.0030120 k( 207) = ( 0.2328552 -0.3568145 -0.6968473), wk = 0.0030120 k( 208) = ( 0.2386766 -0.3657349 -0.7142685), wk = 0.0030120 k( 209) = ( 0.2444980 -0.3746552 -0.7316897), wk = 0.0030120 k( 210) = ( 0.2503194 -0.3835756 -0.7491109), wk = 0.0030120 k( 211) = ( 0.2561408 -0.3924960 -0.7665320), wk = 0.0030120 k( 212) = ( 0.2619622 -0.4014163 -0.7839532), wk = 0.0030120 k( 213) = ( 0.2677835 -0.4103367 -0.8013744), wk = 0.0030120 k( 214) = ( 0.2736049 -0.4192570 -0.8187956), wk = 0.0030120 k( 215) = ( 0.2794263 -0.4281774 -0.8362168), wk = 0.0030120 k( 216) = ( 0.2852477 -0.4370978 -0.8536379), wk = 0.0030120 k( 217) = ( 0.2910690 -0.4460181 -0.8710591), wk = 0.0030120 k( 218) = ( 0.2968904 -0.4549385 -0.8884803), wk = 0.0030120 k( 219) = ( 0.3027118 -0.4638589 -0.9059015), wk = 0.0030120 k( 220) = ( 0.3085332 -0.4727792 -0.9233227), wk = 0.0030120 k( 221) = ( 0.3143546 -0.4816996 -0.9407439), wk = 0.0030120 k( 222) = ( 0.3201760 -0.4906199 -0.9581650), wk = 0.0030120 k( 223) = ( 0.3259973 -0.4995403 -0.9755862), wk = 0.0030120 k( 224) = ( 0.3318187 -0.5084607 -0.9930074), wk = 0.0030120 k( 225) = ( 0.3376401 -0.5173810 -1.0104286), wk = 0.0030120 k( 226) = ( 0.3434615 -0.5263014 -1.0278498), wk = 0.0030120 k( 227) = ( 0.6565385 -0.3775857 -0.9369206), wk = 0.0030120 k( 228) = ( 0.6507408 -0.3580931 -0.9369206), wk = 0.0030120 k( 229) = ( 0.6449431 -0.3386004 -0.9369206), wk = 0.0030120 k( 230) = ( 0.6391453 -0.3191078 -0.9369206), wk = 0.0030120 k( 231) = ( 0.6333476 -0.2996151 -0.9369206), wk = 0.0030120 k( 232) = ( 0.6275499 -0.2801225 -0.9369206), wk = 0.0030120 k( 233) = ( 0.6217522 -0.2606299 -0.9369206), wk = 0.0030120 k( 234) = ( 0.6159545 -0.2411372 -0.9369206), wk = 0.0030120 k( 235) = ( 0.6101567 -0.2216446 -0.9369206), wk = 0.0030120 k( 236) = ( 0.6043590 -0.2021519 -0.9369206), wk = 0.0030120 k( 237) = ( 0.5985613 -0.1826593 -0.9369206), wk = 0.0030120 k( 238) = ( 0.5927636 -0.1631666 -0.9369206), wk = 0.0030120 k( 239) = ( 0.5869658 -0.1436740 -0.9369206), wk = 0.0030120 k( 240) = ( 0.5811681 -0.1241814 -0.9369206), wk = 0.0030120 k( 241) = ( 0.5753704 -0.1046887 -0.9369206), wk = 0.0030120 k( 242) = ( 0.5695727 -0.0851961 -0.9369206), wk = 0.0030120 k( 243) = ( 0.5637749 -0.0657034 -0.9369206), wk = 0.0030120 k( 244) = ( 0.5579772 -0.0462108 -0.9369206), wk = 0.0030120 k( 245) = ( 0.5521795 -0.0267182 -0.9369206), wk = 0.0030120 k( 246) = ( 0.5463818 -0.0072255 -0.9369206), wk = 0.0030120 k( 247) = ( 0.5405841 0.0122671 -0.9369206), wk = 0.0030120 k( 248) = ( 0.5347863 0.0317598 -0.9369206), wk = 0.0030120 k( 249) = ( 0.5289886 0.0512525 -0.9369206), wk = 0.0030120 k( 250) = ( 0.5231909 0.0707451 -0.9369206), wk = 0.0030120 k( 251) = ( 0.5173932 0.0902377 -0.9369206), wk = 0.0030120 k( 252) = ( 0.5115954 0.1097304 -0.9369206), wk = 0.0030120 k( 253) = ( 0.5057977 0.1292230 -0.9369206), wk = 0.0030120 k( 254) = ( 0.5000000 0.1487157 -0.9369206), wk = 0.0030120 k( 255) = ( 0.5000000 0.1487157 -0.9369206), wk = 0.0030120 k( 256) = ( 0.5156538 0.1533716 -0.9278277), wk = 0.0030120 k( 257) = ( 0.5313077 0.1580275 -0.9187348), wk = 0.0030120 k( 258) = ( 0.5469616 0.1626835 -0.9096419), wk = 0.0030120 k( 259) = ( 0.5626154 0.1673394 -0.9005490), wk = 0.0030120 k( 260) = ( 0.5782693 0.1719954 -0.8914561), wk = 0.0030120 k( 261) = ( 0.5939231 0.1766513 -0.8823632), wk = 0.0030120 k( 262) = ( 0.6095770 0.1813073 -0.8732702), wk = 0.0030120 k( 263) = ( 0.6252308 0.1859632 -0.8641773), wk = 0.0030120 k( 264) = ( 0.6408847 0.1906192 -0.8550844), wk = 0.0030120 k( 265) = ( 0.6565385 0.1952751 -0.8459915), wk = 0.0030120 k( 266) = ( 0.6565385 0.1952751 -0.8459915), wk = 0.0030120 k( 267) = ( 0.6532079 0.1942845 -0.8260570), wk = 0.0030120 k( 268) = ( 0.6498773 0.1932939 -0.8061225), wk = 0.0030120 k( 269) = ( 0.6465467 0.1923032 -0.7861881), wk = 0.0030120 k( 270) = ( 0.6432161 0.1913126 -0.7662536), wk = 0.0030120 k( 271) = ( 0.6398855 0.1903220 -0.7463191), wk = 0.0030120 k( 272) = ( 0.6365549 0.1893314 -0.7263846), wk = 0.0030120 k( 273) = ( 0.6332243 0.1883407 -0.7064502), wk = 0.0030120 k( 274) = ( 0.6298937 0.1873501 -0.6865156), wk = 0.0030120 k( 275) = ( 0.6265631 0.1863595 -0.6665812), wk = 0.0030120 k( 276) = ( 0.6232325 0.1853688 -0.6466467), wk = 0.0030120 k( 277) = ( 0.6199018 0.1843782 -0.6267122), wk = 0.0030120 k( 278) = ( 0.6165712 0.1833876 -0.6067777), wk = 0.0030120 k( 279) = ( 0.6132406 0.1823970 -0.5868433), wk = 0.0030120 k( 280) = ( 0.6099100 0.1814063 -0.5669088), wk = 0.0030120 k( 281) = ( 0.6065794 0.1804157 -0.5469743), wk = 0.0030120 k( 282) = ( 0.6032488 0.1794251 -0.5270398), wk = 0.0030120 k( 283) = ( 0.5999182 0.1784345 -0.5071053), wk = 0.0030120 k( 284) = ( 0.5965876 0.1774438 -0.4871708), wk = 0.0030120 k( 285) = ( 0.5932570 0.1764532 -0.4672364), wk = 0.0030120 k( 286) = ( 0.5899264 0.1754626 -0.4473019), wk = 0.0030120 k( 287) = ( 0.5865958 0.1744720 -0.4273674), wk = 0.0030120 k( 288) = ( 0.5832652 0.1734813 -0.4074329), wk = 0.0030120 k( 289) = ( 0.5799346 0.1724907 -0.3874984), wk = 0.0030120 k( 290) = ( 0.5766039 0.1715001 -0.3675639), wk = 0.0030120 k( 291) = ( 0.5732734 0.1705094 -0.3476295), wk = 0.0030120 k( 292) = ( 0.5699427 0.1695188 -0.3276950), wk = 0.0030120 k( 293) = ( 0.5666121 0.1685282 -0.3077605), wk = 0.0030120 k( 294) = ( 0.5632815 0.1675376 -0.2878260), wk = 0.0030120 k( 295) = ( 0.5599509 0.1665469 -0.2678915), wk = 0.0030120 k( 296) = ( 0.5566203 0.1655563 -0.2479571), wk = 0.0030120 k( 297) = ( 0.5532897 0.1645657 -0.2280226), wk = 0.0030120 k( 298) = ( 0.5499591 0.1635751 -0.2080881), wk = 0.0030120 k( 299) = ( 0.5466285 0.1625844 -0.1881536), wk = 0.0030120 k( 300) = ( 0.5432979 0.1615938 -0.1682191), wk = 0.0030120 k( 301) = ( 0.5399673 0.1606032 -0.1482846), wk = 0.0030120 k( 302) = ( 0.5366367 0.1596126 -0.1283502), wk = 0.0030120 k( 303) = ( 0.5333061 0.1586219 -0.1084157), wk = 0.0030120 k( 304) = ( 0.5299755 0.1576313 -0.0884812), wk = 0.0030120 k( 305) = ( 0.5266449 0.1566407 -0.0685467), wk = 0.0030120 k( 306) = ( 0.5233142 0.1556500 -0.0486122), wk = 0.0030120 k( 307) = ( 0.5199836 0.1546594 -0.0286778), wk = 0.0030120 k( 308) = ( 0.5166530 0.1536688 -0.0087433), wk = 0.0030120 k( 309) = ( 0.5133224 0.1526782 0.0111912), wk = 0.0030120 k( 310) = ( 0.5099918 0.1516875 0.0311257), wk = 0.0030120 k( 311) = ( 0.5066612 0.1506969 0.0510602), wk = 0.0030120 k( 312) = ( 0.5033306 0.1497063 0.0709946), wk = 0.0030120 k( 313) = ( 0.5000000 0.1487157 0.0909291), wk = 0.0030120 k( 314) = ( 0.5000000 -0.7661724 -0.4684603), wk = 0.0030120 k( 315) = ( 0.5173932 -0.7579104 -0.4634087), wk = 0.0030120 k( 316) = ( 0.5347863 -0.7496484 -0.4583571), wk = 0.0030120 k( 317) = ( 0.5521795 -0.7413864 -0.4533055), wk = 0.0030120 k( 318) = ( 0.5695727 -0.7331244 -0.4482539), wk = 0.0030120 k( 319) = ( 0.5869658 -0.7248624 -0.4432022), wk = 0.0030120 k( 320) = ( 0.6043590 -0.7166005 -0.4381506), wk = 0.0030120 k( 321) = ( 0.6217522 -0.7083385 -0.4330990), wk = 0.0030120 k( 322) = ( 0.6391453 -0.7000765 -0.4280474), wk = 0.0030120 k( 323) = ( 0.6565385 -0.6918145 -0.4229958), wk = 0.0030120 k( 324) = ( 0.6739317 -0.6835525 -0.4179441), wk = 0.0030120 k( 325) = ( 0.6913248 -0.6752906 -0.4128925), wk = 0.0030120 k( 326) = ( 0.7087180 -0.6670286 -0.4078409), wk = 0.0030120 k( 327) = ( 0.7261112 -0.6587666 -0.4027893), wk = 0.0030120 k( 328) = ( 0.7435044 -0.6505046 -0.3977377), wk = 0.0030120 k( 329) = ( 0.7608975 -0.6422427 -0.3926861), wk = 0.0030120 k( 330) = ( 0.7782907 -0.6339807 -0.3876344), wk = 0.0030120 k( 331) = ( 0.7956839 -0.6257187 -0.3825828), wk = 0.0030120 k( 332) = ( 0.8130770 -0.6174567 -0.3775312), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0000000 -0.0000000), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0000000 -0.0000000), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0000000 -0.0000000), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0000000 -0.0000000), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0000000 -0.0000000), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0000000 -0.0000000), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0000000 -0.0000000), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0000000 0.0000000), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0000000 -0.0000000), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0000000 -0.0000000), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0000000 -0.0000000), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0000000 -0.0000000), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0000000 -0.0000000), wk = 0.0030120 k( 19) = ( 0.1800000 -0.0000000 0.0000000), wk = 0.0030120 k( 20) = ( 0.1900000 -0.0000000 -0.0000000), wk = 0.0030120 k( 21) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 22) = ( 0.2100000 -0.0000000 -0.0000000), wk = 0.0030120 k( 23) = ( 0.2200000 -0.0000000 -0.0000000), wk = 0.0030120 k( 24) = ( 0.2300000 0.0000000 -0.0000000), wk = 0.0030120 k( 25) = ( 0.2400000 -0.0000000 -0.0000000), wk = 0.0030120 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0030120 k( 28) = ( 0.2700000 -0.0000000 0.0000000), wk = 0.0030120 k( 29) = ( 0.2800000 -0.0000000 -0.0000000), wk = 0.0030120 k( 30) = ( 0.2900000 -0.0000000 -0.0000000), wk = 0.0030120 k( 31) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 32) = ( 0.3100000 -0.0000000 -0.0000000), wk = 0.0030120 k( 33) = ( 0.3200000 -0.0000000 -0.0000000), wk = 0.0030120 k( 34) = ( 0.3300000 0.0000000 -0.0000000), wk = 0.0030120 k( 35) = ( 0.3400000 -0.0000000 -0.0000000), wk = 0.0030120 k( 36) = ( 0.3500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 37) = ( 0.3600000 -0.0000000 0.0000000), wk = 0.0030120 k( 38) = ( 0.3700000 -0.0000000 -0.0000000), wk = 0.0030120 k( 39) = ( 0.3800000 -0.0000000 -0.0000000), wk = 0.0030120 k( 40) = ( 0.3900000 -0.0000000 -0.0000000), wk = 0.0030120 k( 41) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 42) = ( 0.4100000 -0.0000000 -0.0000000), wk = 0.0030120 k( 43) = ( 0.4200000 -0.0000000 -0.0000000), wk = 0.0030120 k( 44) = ( 0.4300000 -0.0000000 -0.0000000), wk = 0.0030120 k( 45) = ( 0.4400000 -0.0000000 -0.0000000), wk = 0.0030120 k( 46) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 47) = ( 0.4600000 0.0000000 -0.0000000), wk = 0.0030120 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0030120 k( 49) = ( 0.4800000 -0.0000000 -0.0000000), wk = 0.0030120 k( 50) = ( 0.4900000 -0.0000000 -0.0000000), wk = 0.0030120 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.0058413 -0.0058413), wk = 0.0030120 k( 54) = ( 0.5000000 0.0116827 -0.0116827), wk = 0.0030120 k( 55) = ( 0.5000000 0.0175240 -0.0175240), wk = 0.0030120 k( 56) = ( 0.5000000 0.0233654 -0.0233654), wk = 0.0030120 k( 57) = ( 0.5000000 0.0292067 -0.0292067), wk = 0.0030120 k( 58) = ( 0.5000000 0.0350481 -0.0350481), wk = 0.0030120 k( 59) = ( 0.5000000 0.0408894 -0.0408894), wk = 0.0030120 k( 60) = ( 0.5000000 0.0467307 -0.0467307), wk = 0.0030120 k( 61) = ( 0.5000000 0.0525721 -0.0525721), wk = 0.0030120 k( 62) = ( 0.5000000 0.0584134 -0.0584134), wk = 0.0030120 k( 63) = ( 0.5000000 0.0642548 -0.0642548), wk = 0.0030120 k( 64) = ( 0.5000000 0.0700961 -0.0700961), wk = 0.0030120 k( 65) = ( 0.5000000 0.0759375 -0.0759375), wk = 0.0030120 k( 66) = ( 0.5000000 0.0817788 -0.0817788), wk = 0.0030120 k( 67) = ( 0.5000000 0.0876201 -0.0876201), wk = 0.0030120 k( 68) = ( 0.5000000 0.0934615 -0.0934615), wk = 0.0030120 k( 69) = ( 0.5000000 0.0993028 -0.0993028), wk = 0.0030120 k( 70) = ( 0.5000000 0.1051442 -0.1051442), wk = 0.0030120 k( 71) = ( 0.5000000 0.1109855 -0.1109855), wk = 0.0030120 k( 72) = ( 0.5000000 0.1168269 -0.1168269), wk = 0.0030120 k( 73) = ( 0.5000000 0.1226682 -0.1226682), wk = 0.0030120 k( 74) = ( 0.5000000 0.1285095 -0.1285095), wk = 0.0030120 k( 75) = ( 0.5000000 0.1343509 -0.1343509), wk = 0.0030120 k( 76) = ( 0.5000000 0.1401922 -0.1401922), wk = 0.0030120 k( 77) = ( 0.5000000 0.1460336 -0.1460336), wk = 0.0030120 k( 78) = ( 0.5000000 0.1518749 -0.1518749), wk = 0.0030120 k( 79) = ( 0.5000000 0.1577163 -0.1577163), wk = 0.0030120 k( 80) = ( 0.5000000 0.1635576 -0.1635576), wk = 0.0030120 k( 81) = ( 0.5000000 0.1693989 -0.1693989), wk = 0.0030120 k( 82) = ( 0.5000000 0.1752403 -0.1752403), wk = 0.0030120 k( 83) = ( 0.5000000 0.1810816 -0.1810816), wk = 0.0030120 k( 84) = ( 0.5000000 0.1869230 -0.1869230), wk = 0.0030120 k( 85) = ( 0.8130770 0.5000000 0.1869230), wk = 0.0030120 k( 86) = ( 0.8072793 0.5000000 0.1927207), wk = 0.0030120 k( 87) = ( 0.8014816 0.5000000 0.1985184), wk = 0.0030120 k( 88) = ( 0.7956839 0.5000000 0.2043161), wk = 0.0030120 k( 89) = ( 0.7898861 0.5000000 0.2101139), wk = 0.0030120 k( 90) = ( 0.7840884 0.5000000 0.2159116), wk = 0.0030120 k( 91) = ( 0.7782907 0.5000000 0.2217093), wk = 0.0030120 k( 92) = ( 0.7724930 0.5000000 0.2275070), wk = 0.0030120 k( 93) = ( 0.7666953 0.5000000 0.2333047), wk = 0.0030120 k( 94) = ( 0.7608975 0.5000000 0.2391025), wk = 0.0030120 k( 95) = ( 0.7550998 0.5000000 0.2449002), wk = 0.0030120 k( 96) = ( 0.7493021 0.5000000 0.2506979), wk = 0.0030120 k( 97) = ( 0.7435044 0.5000000 0.2564956), wk = 0.0030120 k( 98) = ( 0.7377066 0.5000000 0.2622934), wk = 0.0030120 k( 99) = ( 0.7319089 0.5000000 0.2680911), wk = 0.0030120 k( 100) = ( 0.7261112 0.5000000 0.2738888), wk = 0.0030120 k( 101) = ( 0.7203135 0.5000000 0.2796865), wk = 0.0030120 k( 102) = ( 0.7145157 0.5000000 0.2854843), wk = 0.0030120 k( 103) = ( 0.7087180 0.5000000 0.2912820), wk = 0.0030120 k( 104) = ( 0.7029203 0.5000000 0.2970797), wk = 0.0030120 k( 105) = ( 0.6971226 0.5000000 0.3028774), wk = 0.0030120 k( 106) = ( 0.6913248 0.5000000 0.3086751), wk = 0.0030120 k( 107) = ( 0.6855271 0.5000000 0.3144729), wk = 0.0030120 k( 108) = ( 0.6797294 0.5000000 0.3202706), wk = 0.0030120 k( 109) = ( 0.6739317 0.5000000 0.3260683), wk = 0.0030120 k( 110) = ( 0.6681340 0.5000000 0.3318660), wk = 0.0030120 k( 111) = ( 0.6623362 0.5000000 0.3376638), wk = 0.0030120 k( 112) = ( 0.6565385 0.5000000 0.3434615), wk = 0.0030120 k( 113) = ( 0.6507408 0.5000000 0.3492592), wk = 0.0030120 k( 114) = ( 0.6449431 0.5000000 0.3550569), wk = 0.0030120 k( 115) = ( 0.6391453 0.5000000 0.3608546), wk = 0.0030120 k( 116) = ( 0.6333476 0.5000000 0.3666524), wk = 0.0030120 k( 117) = ( 0.6275499 0.5000000 0.3724501), wk = 0.0030120 k( 118) = ( 0.6217522 0.5000000 0.3782478), wk = 0.0030120 k( 119) = ( 0.6159545 0.5000000 0.3840455), wk = 0.0030120 k( 120) = ( 0.6101567 0.5000000 0.3898433), wk = 0.0030120 k( 121) = ( 0.6043590 0.5000000 0.3956410), wk = 0.0030120 k( 122) = ( 0.5985613 0.5000000 0.4014387), wk = 0.0030120 k( 123) = ( 0.5927636 0.5000000 0.4072364), wk = 0.0030120 k( 124) = ( 0.5869658 0.5000000 0.4130342), wk = 0.0030120 k( 125) = ( 0.5811681 0.5000000 0.4188319), wk = 0.0030120 k( 126) = ( 0.5753704 0.5000000 0.4246296), wk = 0.0030120 k( 127) = ( 0.5695727 0.5000000 0.4304273), wk = 0.0030120 k( 128) = ( 0.5637749 0.5000000 0.4362251), wk = 0.0030120 k( 129) = ( 0.5579772 0.5000000 0.4420228), wk = 0.0030120 k( 130) = ( 0.5521795 0.5000000 0.4478205), wk = 0.0030120 k( 131) = ( 0.5463818 0.5000000 0.4536182), wk = 0.0030120 k( 132) = ( 0.5405841 0.5000000 0.4594159), wk = 0.0030120 k( 133) = ( 0.5347863 0.5000000 0.4652137), wk = 0.0030120 k( 134) = ( 0.5289886 0.5000000 0.4710114), wk = 0.0030120 k( 135) = ( 0.5231909 0.5000000 0.4768091), wk = 0.0030120 k( 136) = ( 0.5173932 0.5000000 0.4826068), wk = 0.0030120 k( 137) = ( 0.5115954 0.5000000 0.4884045), wk = 0.0030120 k( 138) = ( 0.5057977 0.5000000 0.4942023), wk = 0.0030120 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 140) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 141) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0030120 k( 142) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0030120 k( 143) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0030120 k( 144) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0030120 k( 145) = ( 0.4038462 0.4038462 0.4038461), wk = 0.0030120 k( 146) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0030120 k( 147) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0030120 k( 148) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0030120 k( 149) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0030120 k( 150) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0030120 k( 151) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0030120 k( 152) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0030120 k( 153) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030120 k( 154) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0030120 k( 155) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0030120 k( 156) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0030120 k( 157) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0030120 k( 158) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0030120 k( 159) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0030120 k( 160) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0030120 k( 161) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0030120 k( 162) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0030120 k( 163) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0030120 k( 164) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0030120 k( 165) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0030120 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 168) = ( 0.0058214 -0.0000000 -0.0058214), wk = 0.0030120 k( 169) = ( 0.0116428 -0.0000000 -0.0116428), wk = 0.0030120 k( 170) = ( 0.0174641 -0.0000000 -0.0174641), wk = 0.0030120 k( 171) = ( 0.0232855 -0.0000000 -0.0232855), wk = 0.0030120 k( 172) = ( 0.0291069 -0.0000000 -0.0291069), wk = 0.0030120 k( 173) = ( 0.0349283 -0.0000000 -0.0349283), wk = 0.0030120 k( 174) = ( 0.0407497 0.0000000 -0.0407497), wk = 0.0030120 k( 175) = ( 0.0465711 -0.0000000 -0.0465711), wk = 0.0030120 k( 176) = ( 0.0523924 -0.0000000 -0.0523924), wk = 0.0030120 k( 177) = ( 0.0582138 -0.0000000 -0.0582138), wk = 0.0030120 k( 178) = ( 0.0640352 -0.0000000 -0.0640352), wk = 0.0030120 k( 179) = ( 0.0698566 -0.0000000 -0.0698566), wk = 0.0030120 k( 180) = ( 0.0756779 -0.0000000 -0.0756780), wk = 0.0030120 k( 181) = ( 0.0814993 0.0000000 -0.0814993), wk = 0.0030120 k( 182) = ( 0.0873207 -0.0000000 -0.0873207), wk = 0.0030120 k( 183) = ( 0.0931421 -0.0000000 -0.0931421), wk = 0.0030120 k( 184) = ( 0.0989635 -0.0000000 -0.0989635), wk = 0.0030120 k( 185) = ( 0.1047849 -0.0000000 -0.1047849), wk = 0.0030120 k( 186) = ( 0.1106062 -0.0000000 -0.1106062), wk = 0.0030120 k( 187) = ( 0.1164276 -0.0000000 -0.1164276), wk = 0.0030120 k( 188) = ( 0.1222490 -0.0000000 -0.1222490), wk = 0.0030120 k( 189) = ( 0.1280704 -0.0000000 -0.1280704), wk = 0.0030120 k( 190) = ( 0.1338918 -0.0000000 -0.1338918), wk = 0.0030120 k( 191) = ( 0.1397132 -0.0000000 -0.1397132), wk = 0.0030120 k( 192) = ( 0.1455345 -0.0000000 -0.1455345), wk = 0.0030120 k( 193) = ( 0.1513559 -0.0000000 -0.1513559), wk = 0.0030120 k( 194) = ( 0.1571773 -0.0000000 -0.1571773), wk = 0.0030120 k( 195) = ( 0.1629987 -0.0000000 -0.1629987), wk = 0.0030120 k( 196) = ( 0.1688200 -0.0000000 -0.1688200), wk = 0.0030120 k( 197) = ( 0.1746414 -0.0000000 -0.1746414), wk = 0.0030120 k( 198) = ( 0.1804628 0.0000000 -0.1804628), wk = 0.0030120 k( 199) = ( 0.1862842 -0.0000000 -0.1862842), wk = 0.0030120 k( 200) = ( 0.1921056 -0.0000000 -0.1921056), wk = 0.0030120 k( 201) = ( 0.1979270 -0.0000000 -0.1979270), wk = 0.0030120 k( 202) = ( 0.2037483 -0.0000000 -0.2037483), wk = 0.0030120 k( 203) = ( 0.2095697 -0.0000000 -0.2095697), wk = 0.0030120 k( 204) = ( 0.2153911 -0.0000000 -0.2153911), wk = 0.0030120 k( 205) = ( 0.2212125 -0.0000000 -0.2212125), wk = 0.0030120 k( 206) = ( 0.2270339 0.0000000 -0.2270339), wk = 0.0030120 k( 207) = ( 0.2328552 -0.0000000 -0.2328552), wk = 0.0030120 k( 208) = ( 0.2386766 -0.0000000 -0.2386766), wk = 0.0030120 k( 209) = ( 0.2444980 -0.0000000 -0.2444980), wk = 0.0030120 k( 210) = ( 0.2503194 -0.0000000 -0.2503194), wk = 0.0030120 k( 211) = ( 0.2561408 -0.0000000 -0.2561408), wk = 0.0030120 k( 212) = ( 0.2619622 -0.0000000 -0.2619622), wk = 0.0030120 k( 213) = ( 0.2677835 -0.0000000 -0.2677835), wk = 0.0030120 k( 214) = ( 0.2736049 -0.0000000 -0.2736049), wk = 0.0030120 k( 215) = ( 0.2794263 -0.0000000 -0.2794263), wk = 0.0030120 k( 216) = ( 0.2852477 -0.0000000 -0.2852477), wk = 0.0030120 k( 217) = ( 0.2910690 -0.0000000 -0.2910690), wk = 0.0030120 k( 218) = ( 0.2968904 -0.0000000 -0.2968904), wk = 0.0030120 k( 219) = ( 0.3027118 -0.0000000 -0.3027118), wk = 0.0030120 k( 220) = ( 0.3085332 -0.0000000 -0.3085332), wk = 0.0030120 k( 221) = ( 0.3143546 -0.0000000 -0.3143546), wk = 0.0030120 k( 222) = ( 0.3201760 -0.0000000 -0.3201760), wk = 0.0030120 k( 223) = ( 0.3259973 -0.0000000 -0.3259973), wk = 0.0030120 k( 224) = ( 0.3318187 0.0000000 -0.3318187), wk = 0.0030120 k( 225) = ( 0.3376401 -0.0000000 -0.3376401), wk = 0.0030120 k( 226) = ( 0.3434615 -0.0000000 -0.3434615), wk = 0.0030120 k( 227) = ( 0.6565385 0.3434615 -0.0000000), wk = 0.0030120 k( 228) = ( 0.6507408 0.3492592 -0.0000000), wk = 0.0030120 k( 229) = ( 0.6449431 0.3550569 -0.0000000), wk = 0.0030120 k( 230) = ( 0.6391453 0.3608546 -0.0000000), wk = 0.0030120 k( 231) = ( 0.6333476 0.3666524 -0.0000000), wk = 0.0030120 k( 232) = ( 0.6275499 0.3724501 -0.0000000), wk = 0.0030120 k( 233) = ( 0.6217522 0.3782478 -0.0000000), wk = 0.0030120 k( 234) = ( 0.6159545 0.3840455 -0.0000000), wk = 0.0030120 k( 235) = ( 0.6101567 0.3898433 -0.0000000), wk = 0.0030120 k( 236) = ( 0.6043590 0.3956410 -0.0000000), wk = 0.0030120 k( 237) = ( 0.5985613 0.4014387 -0.0000000), wk = 0.0030120 k( 238) = ( 0.5927636 0.4072364 -0.0000000), wk = 0.0030120 k( 239) = ( 0.5869658 0.4130342 -0.0000000), wk = 0.0030120 k( 240) = ( 0.5811681 0.4188319 -0.0000000), wk = 0.0030120 k( 241) = ( 0.5753704 0.4246296 -0.0000000), wk = 0.0030120 k( 242) = ( 0.5695727 0.4304273 -0.0000000), wk = 0.0030120 k( 243) = ( 0.5637749 0.4362250 -0.0000000), wk = 0.0030120 k( 244) = ( 0.5579772 0.4420228 -0.0000000), wk = 0.0030120 k( 245) = ( 0.5521795 0.4478205 -0.0000000), wk = 0.0030120 k( 246) = ( 0.5463818 0.4536182 -0.0000000), wk = 0.0030120 k( 247) = ( 0.5405841 0.4594159 -0.0000000), wk = 0.0030120 k( 248) = ( 0.5347863 0.4652137 -0.0000000), wk = 0.0030120 k( 249) = ( 0.5289886 0.4710114 -0.0000000), wk = 0.0030120 k( 250) = ( 0.5231909 0.4768091 -0.0000000), wk = 0.0030120 k( 251) = ( 0.5173932 0.4826068 -0.0000000), wk = 0.0030120 k( 252) = ( 0.5115954 0.4884045 -0.0000000), wk = 0.0030120 k( 253) = ( 0.5057977 0.4942023 -0.0000000), wk = 0.0030120 k( 254) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030120 k( 255) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030120 k( 256) = ( 0.5156538 0.5156538 0.0186923), wk = 0.0030120 k( 257) = ( 0.5313077 0.5313077 0.0373846), wk = 0.0030120 k( 258) = ( 0.5469616 0.5469616 0.0560769), wk = 0.0030120 k( 259) = ( 0.5626154 0.5626154 0.0747692), wk = 0.0030120 k( 260) = ( 0.5782693 0.5782693 0.0934615), wk = 0.0030120 k( 261) = ( 0.5939231 0.5939231 0.1121538), wk = 0.0030120 k( 262) = ( 0.6095770 0.6095770 0.1308461), wk = 0.0030120 k( 263) = ( 0.6252308 0.6252308 0.1495384), wk = 0.0030120 k( 264) = ( 0.6408847 0.6408847 0.1682307), wk = 0.0030120 k( 265) = ( 0.6565385 0.6565385 0.1869230), wk = 0.0030120 k( 266) = ( 0.6565385 0.6565385 0.1869230), wk = 0.0030120 k( 267) = ( 0.6532079 0.6532079 0.1935842), wk = 0.0030120 k( 268) = ( 0.6498773 0.6498773 0.2002454), wk = 0.0030120 k( 269) = ( 0.6465467 0.6465467 0.2069066), wk = 0.0030120 k( 270) = ( 0.6432161 0.6432161 0.2135678), wk = 0.0030120 k( 271) = ( 0.6398855 0.6398855 0.2202290), wk = 0.0030120 k( 272) = ( 0.6365549 0.6365549 0.2268902), wk = 0.0030120 k( 273) = ( 0.6332243 0.6332243 0.2335515), wk = 0.0030120 k( 274) = ( 0.6298937 0.6298937 0.2402127), wk = 0.0030120 k( 275) = ( 0.6265631 0.6265631 0.2468739), wk = 0.0030120 k( 276) = ( 0.6232325 0.6232325 0.2535351), wk = 0.0030120 k( 277) = ( 0.6199018 0.6199018 0.2601963), wk = 0.0030120 k( 278) = ( 0.6165712 0.6165712 0.2668575), wk = 0.0030120 k( 279) = ( 0.6132406 0.6132406 0.2735187), wk = 0.0030120 k( 280) = ( 0.6099100 0.6099100 0.2801800), wk = 0.0030120 k( 281) = ( 0.6065794 0.6065794 0.2868412), wk = 0.0030120 k( 282) = ( 0.6032488 0.6032488 0.2935024), wk = 0.0030120 k( 283) = ( 0.5999182 0.5999182 0.3001636), wk = 0.0030120 k( 284) = ( 0.5965876 0.5965876 0.3068248), wk = 0.0030120 k( 285) = ( 0.5932570 0.5932570 0.3134860), wk = 0.0030120 k( 286) = ( 0.5899264 0.5899264 0.3201472), wk = 0.0030120 k( 287) = ( 0.5865958 0.5865958 0.3268084), wk = 0.0030120 k( 288) = ( 0.5832652 0.5832652 0.3334697), wk = 0.0030120 k( 289) = ( 0.5799346 0.5799346 0.3401309), wk = 0.0030120 k( 290) = ( 0.5766039 0.5766039 0.3467921), wk = 0.0030120 k( 291) = ( 0.5732734 0.5732734 0.3534533), wk = 0.0030120 k( 292) = ( 0.5699427 0.5699427 0.3601145), wk = 0.0030120 k( 293) = ( 0.5666121 0.5666121 0.3667757), wk = 0.0030120 k( 294) = ( 0.5632815 0.5632815 0.3734369), wk = 0.0030120 k( 295) = ( 0.5599509 0.5599509 0.3800982), wk = 0.0030120 k( 296) = ( 0.5566203 0.5566203 0.3867594), wk = 0.0030120 k( 297) = ( 0.5532897 0.5532897 0.3934206), wk = 0.0030120 k( 298) = ( 0.5499591 0.5499591 0.4000818), wk = 0.0030120 k( 299) = ( 0.5466285 0.5466285 0.4067430), wk = 0.0030120 k( 300) = ( 0.5432979 0.5432979 0.4134042), wk = 0.0030120 k( 301) = ( 0.5399673 0.5399673 0.4200654), wk = 0.0030120 k( 302) = ( 0.5366367 0.5366367 0.4267266), wk = 0.0030120 k( 303) = ( 0.5333061 0.5333061 0.4333879), wk = 0.0030120 k( 304) = ( 0.5299755 0.5299755 0.4400491), wk = 0.0030120 k( 305) = ( 0.5266449 0.5266449 0.4467103), wk = 0.0030120 k( 306) = ( 0.5233142 0.5233142 0.4533715), wk = 0.0030120 k( 307) = ( 0.5199836 0.5199836 0.4600327), wk = 0.0030120 k( 308) = ( 0.5166530 0.5166530 0.4666939), wk = 0.0030120 k( 309) = ( 0.5133224 0.5133224 0.4733551), wk = 0.0030120 k( 310) = ( 0.5099918 0.5099918 0.4800164), wk = 0.0030120 k( 311) = ( 0.5066612 0.5066612 0.4866776), wk = 0.0030120 k( 312) = ( 0.5033306 0.5033306 0.4933388), wk = 0.0030120 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 314) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 315) = ( 0.5173932 0.0190812 0.0190812), wk = 0.0030120 k( 316) = ( 0.5347863 0.0381624 0.0381624), wk = 0.0030120 k( 317) = ( 0.5521795 0.0572436 0.0572436), wk = 0.0030120 k( 318) = ( 0.5695727 0.0763248 0.0763248), wk = 0.0030120 k( 319) = ( 0.5869658 0.0954060 0.0954060), wk = 0.0030120 k( 320) = ( 0.6043590 0.1144872 0.1144872), wk = 0.0030120 k( 321) = ( 0.6217522 0.1335684 0.1335684), wk = 0.0030120 k( 322) = ( 0.6391453 0.1526495 0.1526495), wk = 0.0030120 k( 323) = ( 0.6565385 0.1717307 0.1717307), wk = 0.0030120 k( 324) = ( 0.6739317 0.1908119 0.1908119), wk = 0.0030120 k( 325) = ( 0.6913248 0.2098931 0.2098931), wk = 0.0030120 k( 326) = ( 0.7087180 0.2289743 0.2289743), wk = 0.0030120 k( 327) = ( 0.7261112 0.2480555 0.2480555), wk = 0.0030120 k( 328) = ( 0.7435044 0.2671367 0.2671367), wk = 0.0030120 k( 329) = ( 0.7608975 0.2862179 0.2862179), wk = 0.0030120 k( 330) = ( 0.7782907 0.3052991 0.3052991), wk = 0.0030120 k( 331) = ( 0.7956839 0.3243803 0.3243803), wk = 0.0030120 k( 332) = ( 0.8130770 0.3434615 0.3434615), wk = 0.0030120 Dense grid: 68559 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 480, 34) NL pseudopotentials 0.42 Mb ( 240, 116) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1904) G-vector shells 0.01 Mb ( 1568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 480, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.12 Mb ( 116, 2, 34) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./LiScS2.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.1 secs Computing kpt #: 2 total cpu time spent up to now is 5.2 secs Computing kpt #: 3 total cpu time spent up to now is 6.0 secs Computing kpt #: 4 total cpu time spent up to now is 6.9 secs Computing kpt #: 5 total cpu time spent up to now is 7.8 secs Computing kpt #: 6 total cpu time spent up to now is 8.6 secs Computing kpt #: 7 total cpu time spent up to now is 9.4 secs Computing kpt #: 8 total cpu time spent up to now is 10.2 secs Computing kpt #: 9 total cpu time spent up to now is 11.0 secs Computing kpt #: 10 total cpu time spent up to now is 11.8 secs Computing kpt #: 11 total cpu time spent up to now is 12.6 secs Computing kpt #: 12 total cpu time spent up to now is 13.4 secs Computing kpt #: 13 total cpu time spent up to now is 14.2 secs Computing kpt #: 14 total cpu time spent up to now is 15.0 secs Computing kpt #: 15 total cpu time spent up to now is 15.8 secs Computing kpt #: 16 total cpu time spent up to now is 16.6 secs Computing kpt #: 17 total cpu time spent up to now is 17.4 secs Computing kpt #: 18 total cpu time spent up to now is 18.2 secs Computing kpt #: 19 total cpu time spent up to now is 19.0 secs Computing kpt #: 20 total cpu time spent up to now is 19.8 secs Computing kpt #: 21 total cpu time spent up to now is 20.7 secs Computing kpt #: 22 total cpu time spent up to now is 21.5 secs Computing kpt #: 23 total cpu time spent up to now is 22.3 secs Computing kpt #: 24 total cpu time spent up to now is 23.1 secs Computing kpt #: 25 total cpu time spent up to now is 24.0 secs Computing kpt #: 26 total cpu time spent up to now is 24.8 secs Computing kpt #: 27 total cpu time spent up to now is 25.6 secs Computing kpt #: 28 total cpu time spent up to now is 26.5 secs Computing kpt #: 29 total cpu time spent up to now is 27.3 secs Computing kpt #: 30 total cpu time spent up to now is 28.6 secs Computing kpt #: 31 total cpu time spent up to now is 29.6 secs Computing kpt #: 32 total cpu time spent up to now is 30.5 secs Computing kpt #: 33 total cpu time spent up to now is 31.5 secs Computing kpt #: 34 total cpu time spent up to now is 32.4 secs Computing kpt #: 35 total cpu time spent up to now is 33.3 secs Computing kpt #: 36 total cpu time spent up to now is 34.1 secs Computing kpt #: 37 total cpu time spent up to now is 34.9 secs Computing kpt #: 38 total cpu time spent up to now is 35.8 secs Computing kpt #: 39 total cpu time spent up to now is 36.6 secs Computing kpt #: 40 total cpu time spent up to now is 37.4 secs Computing kpt #: 41 total cpu time spent up to now is 38.3 secs Computing kpt #: 42 total cpu time spent up to now is 39.1 secs Computing kpt #: 43 total cpu time spent up to now is 39.9 secs Computing kpt #: 44 total cpu time spent up to now is 40.8 secs Computing kpt #: 45 total cpu time spent up to now is 41.6 secs Computing kpt #: 46 total cpu time spent up to now is 42.4 secs Computing kpt #: 47 total cpu time spent up to now is 43.3 secs Computing kpt #: 48 total cpu time spent up to now is 44.1 secs Computing kpt #: 49 total cpu time spent up to now is 44.9 secs Computing kpt #: 50 total cpu time spent up to now is 45.7 secs Computing kpt #: 51 total cpu time spent up to now is 46.5 secs Computing kpt #: 52 total cpu time spent up to now is 47.4 secs Computing kpt #: 53 total cpu time spent up to now is 48.2 secs Computing kpt #: 54 total cpu time spent up to now is 49.0 secs Computing kpt #: 55 total cpu time spent up to now is 49.8 secs Computing kpt #: 56 total cpu time spent up to now is 50.7 secs Computing kpt #: 57 total cpu time spent up to now is 51.5 secs Computing kpt #: 58 total cpu time spent up to now is 52.3 secs Computing kpt #: 59 total cpu time spent up to now is 53.2 secs Computing kpt #: 60 total cpu time spent up to now is 54.0 secs Computing kpt #: 61 total cpu time spent up to now is 54.8 secs Computing kpt #: 62 total cpu time spent up to now is 55.6 secs Computing kpt #: 63 total cpu time spent up to now is 56.4 secs Computing kpt #: 64 total cpu time spent up to now is 57.3 secs Computing kpt #: 65 total cpu time spent up to now is 58.1 secs Computing kpt #: 66 total cpu time spent up to now is 58.9 secs Computing kpt #: 67 total cpu time spent up to now is 59.7 secs Computing kpt #: 68 total cpu time spent up to now is 60.6 secs Computing kpt #: 69 total cpu time spent up to now is 61.4 secs Computing kpt #: 70 total cpu time spent up to now is 62.2 secs Computing kpt #: 71 total cpu time spent up to now is 63.0 secs Computing kpt #: 72 total cpu time spent up to now is 63.8 secs Computing kpt #: 73 total cpu time spent up to now is 64.6 secs Computing kpt #: 74 total cpu time spent up to now is 65.5 secs Computing kpt #: 75 total cpu time spent up to now is 66.3 secs Computing kpt #: 76 total cpu time spent up to now is 67.1 secs Computing kpt #: 77 total cpu time spent up to now is 67.9 secs Computing kpt #: 78 total cpu time spent up to now is 68.8 secs Computing kpt #: 79 total cpu time spent up to now is 69.6 secs Computing kpt #: 80 total cpu time spent up to now is 70.4 secs Computing kpt #: 81 total cpu time spent up to now is 71.3 secs Computing kpt #: 82 total cpu time spent up to now is 72.2 secs Computing kpt #: 83 total cpu time spent up to now is 73.1 secs Computing kpt #: 84 total cpu time spent up to now is 74.0 secs Computing kpt #: 85 total cpu time spent up to now is 74.9 secs Computing kpt #: 86 total cpu time spent up to now is 76.0 secs Computing kpt #: 87 total cpu time spent up to now is 77.3 secs Computing kpt #: 88 total cpu time spent up to now is 78.3 secs Computing kpt #: 89 total cpu time spent up to now is 79.1 secs Computing kpt #: 90 total cpu time spent up to now is 79.9 secs Computing kpt #: 91 total cpu time spent up to now is 80.8 secs Computing kpt #: 92 total cpu time spent up to now is 81.6 secs Computing kpt #: 93 total cpu time spent up to now is 82.4 secs Computing kpt #: 94 total cpu time spent up to now is 83.3 secs Computing kpt #: 95 total cpu time spent up to now is 84.1 secs Computing kpt #: 96 total cpu time spent up to now is 84.9 secs Computing kpt #: 97 total cpu time spent up to now is 85.7 secs Computing kpt #: 98 total cpu time spent up to now is 86.6 secs Computing kpt #: 99 total cpu time spent up to now is 87.4 secs Computing kpt #: 100 total cpu time spent up to now is 88.2 secs Computing kpt #: 101 total cpu time spent up to now is 89.1 secs Computing kpt #: 102 total cpu time spent up to now is 89.9 secs Computing kpt #: 103 total cpu time spent up to now is 90.7 secs Computing kpt #: 104 total cpu time spent up to now is 91.5 secs Computing kpt #: 105 total cpu time spent up to now is 92.4 secs Computing kpt #: 106 total cpu time spent up to now is 93.2 secs Computing kpt #: 107 total cpu time spent up to now is 94.1 secs Computing kpt #: 108 total cpu time spent up to now is 95.0 secs Computing kpt #: 109 total cpu time spent up to now is 95.9 secs Computing kpt #: 110 total cpu time spent up to now is 97.0 secs Computing kpt #: 111 total cpu time spent up to now is 98.0 secs Computing kpt #: 112 total cpu time spent up to now is 99.0 secs Computing kpt #: 113 total cpu time spent up to now is 100.0 secs Computing kpt #: 114 total cpu time spent up to now is 100.8 secs Computing kpt #: 115 total cpu time spent up to now is 101.6 secs Computing kpt #: 116 total cpu time spent up to now is 102.4 secs Computing kpt #: 117 total cpu time spent up to now is 103.2 secs Computing kpt #: 118 total cpu time spent up to now is 104.0 secs Computing kpt #: 119 total cpu time spent up to now is 104.9 secs Computing kpt #: 120 total cpu time spent up to now is 105.7 secs Computing kpt #: 121 total cpu time spent up to now is 106.5 secs Computing kpt #: 122 total cpu time spent up to now is 107.3 secs Computing kpt #: 123 total cpu time spent up to now is 108.1 secs Computing kpt #: 124 total cpu time spent up to now is 109.0 secs Computing kpt #: 125 total cpu time spent up to now is 109.8 secs Computing kpt #: 126 total cpu time spent up to now is 110.6 secs Computing kpt #: 127 total cpu time spent up to now is 111.4 secs Computing kpt #: 128 total cpu time spent up to now is 112.2 secs Computing kpt #: 129 total cpu time spent up to now is 113.0 secs Computing kpt #: 130 total cpu time spent up to now is 113.8 secs Computing kpt #: 131 total cpu time spent up to now is 114.6 secs Computing kpt #: 132 total cpu time spent up to now is 115.4 secs Computing kpt #: 133 total cpu time spent up to now is 116.2 secs Computing kpt #: 134 total cpu time spent up to now is 117.0 secs Computing kpt #: 135 total cpu time spent up to now is 117.8 secs Computing kpt #: 136 total cpu time spent up to now is 118.6 secs Computing kpt #: 137 total cpu time spent up to now is 119.5 secs Computing kpt #: 138 total cpu time spent up to now is 120.3 secs Computing kpt #: 139 total cpu time spent up to now is 121.3 secs Computing kpt #: 140 total cpu time spent up to now is 122.1 secs Computing kpt #: 141 total cpu time spent up to now is 123.1 secs Computing kpt #: 142 total cpu time spent up to now is 124.1 secs Computing kpt #: 143 total cpu time spent up to now is 124.9 secs Computing kpt #: 144 total cpu time spent up to now is 125.9 secs Computing kpt #: 145 total cpu time spent up to now is 126.7 secs Computing kpt #: 146 total cpu time spent up to now is 127.6 secs Computing kpt #: 147 total cpu time spent up to now is 128.6 secs Computing kpt #: 148 total cpu time spent up to now is 129.4 secs Computing kpt #: 149 total cpu time spent up to now is 130.2 secs Computing kpt #: 150 total cpu time spent up to now is 131.2 secs Computing kpt #: 151 total cpu time spent up to now is 132.2 secs Computing kpt #: 152 total cpu time spent up to now is 133.2 secs Computing kpt #: 153 total cpu time spent up to now is 134.2 secs Computing kpt #: 154 total cpu time spent up to now is 135.1 secs Computing kpt #: 155 total cpu time spent up to now is 136.1 secs Computing kpt #: 156 total cpu time spent up to now is 137.1 secs Computing kpt #: 157 total cpu time spent up to now is 138.0 secs Computing kpt #: 158 total cpu time spent up to now is 139.0 secs Computing kpt #: 159 total cpu time spent up to now is 140.0 secs Computing kpt #: 160 total cpu time spent up to now is 140.9 secs Computing kpt #: 161 total cpu time spent up to now is 141.9 secs Computing kpt #: 162 total cpu time spent up to now is 142.7 secs Computing kpt #: 163 total cpu time spent up to now is 143.8 secs Computing kpt #: 164 total cpu time spent up to now is 144.8 secs Computing kpt #: 165 total cpu time spent up to now is 145.7 secs Computing kpt #: 166 total cpu time spent up to now is 146.7 secs Computing kpt #: 167 total cpu time spent up to now is 147.5 secs Computing kpt #: 168 total cpu time spent up to now is 148.4 secs Computing kpt #: 169 total cpu time spent up to now is 149.3 secs Computing kpt #: 170 total cpu time spent up to now is 150.2 secs Computing kpt #: 171 total cpu time spent up to now is 151.1 secs Computing kpt #: 172 total cpu time spent up to now is 151.9 secs Computing kpt #: 173 total cpu time spent up to now is 152.7 secs Computing kpt #: 174 total cpu time spent up to now is 153.5 secs Computing kpt #: 175 total cpu time spent up to now is 154.3 secs Computing kpt #: 176 total cpu time spent up to now is 155.3 secs Computing kpt #: 177 total cpu time spent up to now is 156.4 secs Computing kpt #: 178 total cpu time spent up to now is 157.2 secs Computing kpt #: 179 total cpu time spent up to now is 158.0 secs Computing kpt #: 180 total cpu time spent up to now is 158.8 secs Computing kpt #: 181 total cpu time spent up to now is 159.6 secs Computing kpt #: 182 total cpu time spent up to now is 160.4 secs Computing kpt #: 183 total cpu time spent up to now is 161.3 secs Computing kpt #: 184 total cpu time spent up to now is 162.1 secs Computing kpt #: 185 total cpu time spent up to now is 163.1 secs Computing kpt #: 186 total cpu time spent up to now is 164.0 secs Computing kpt #: 187 total cpu time spent up to now is 164.8 secs Computing kpt #: 188 total cpu time spent up to now is 165.6 secs Computing kpt #: 189 total cpu time spent up to now is 166.4 secs Computing kpt #: 190 total cpu time spent up to now is 167.3 secs Computing kpt #: 191 total cpu time spent up to now is 168.1 secs Computing kpt #: 192 total cpu time spent up to now is 168.9 secs Computing kpt #: 193 total cpu time spent up to now is 169.7 secs Computing kpt #: 194 total cpu time spent up to now is 170.5 secs Computing kpt #: 195 total cpu time spent up to now is 171.3 secs Computing kpt #: 196 total cpu time spent up to now is 172.1 secs Computing kpt #: 197 total cpu time spent up to now is 172.9 secs Computing kpt #: 198 total cpu time spent up to now is 173.7 secs Computing kpt #: 199 total cpu time spent up to now is 174.5 secs Computing kpt #: 200 total cpu time spent up to now is 175.3 secs Computing kpt #: 201 total cpu time spent up to now is 176.0 secs Computing kpt #: 202 total cpu time spent up to now is 176.8 secs Computing kpt #: 203 total cpu time spent up to now is 177.6 secs Computing kpt #: 204 total cpu time spent up to now is 178.4 secs Computing kpt #: 205 total cpu time spent up to now is 179.2 secs Computing kpt #: 206 total cpu time spent up to now is 180.0 secs Computing kpt #: 207 total cpu time spent up to now is 180.8 secs Computing kpt #: 208 total cpu time spent up to now is 181.6 secs Computing kpt #: 209 total cpu time spent up to now is 182.4 secs Computing kpt #: 210 total cpu time spent up to now is 183.2 secs Computing kpt #: 211 total cpu time spent up to now is 184.0 secs Computing kpt #: 212 total cpu time spent up to now is 184.8 secs Computing kpt #: 213 total cpu time spent up to now is 185.6 secs Computing kpt #: 214 total cpu time spent up to now is 186.4 secs Computing kpt #: 215 total cpu time spent up to now is 187.2 secs Computing kpt #: 216 total cpu time spent up to now is 188.0 secs Computing kpt #: 217 total cpu time spent up to now is 188.8 secs Computing kpt #: 218 total cpu time spent up to now is 189.6 secs Computing kpt #: 219 total cpu time spent up to now is 190.4 secs Computing kpt #: 220 total cpu time spent up to now is 191.2 secs Computing kpt #: 221 total cpu time spent up to now is 192.0 secs Computing kpt #: 222 total cpu time spent up to now is 192.9 secs Computing kpt #: 223 total cpu time spent up to now is 193.7 secs Computing kpt #: 224 total cpu time spent up to now is 194.5 secs Computing kpt #: 225 total cpu time spent up to now is 195.4 secs Computing kpt #: 226 total cpu time spent up to now is 196.3 secs Computing kpt #: 227 total cpu time spent up to now is 197.2 secs Computing kpt #: 228 total cpu time spent up to now is 198.2 secs Computing kpt #: 229 total cpu time spent up to now is 199.0 secs Computing kpt #: 230 total cpu time spent up to now is 199.9 secs Computing kpt #: 231 total cpu time spent up to now is 200.7 secs Computing kpt #: 232 total cpu time spent up to now is 201.5 secs Computing kpt #: 233 total cpu time spent up to now is 202.4 secs Computing kpt #: 234 total cpu time spent up to now is 203.2 secs Computing kpt #: 235 total cpu time spent up to now is 204.0 secs Computing kpt #: 236 total cpu time spent up to now is 204.9 secs Computing kpt #: 237 total cpu time spent up to now is 205.7 secs Computing kpt #: 238 total cpu time spent up to now is 206.5 secs Computing kpt #: 239 total cpu time spent up to now is 207.3 secs Computing kpt #: 240 total cpu time spent up to now is 208.1 secs Computing kpt #: 241 total cpu time spent up to now is 208.9 secs Computing kpt #: 242 total cpu time spent up to now is 209.8 secs Computing kpt #: 243 total cpu time spent up to now is 210.6 secs Computing kpt #: 244 total cpu time spent up to now is 211.4 secs Computing kpt #: 245 total cpu time spent up to now is 212.2 secs Computing kpt #: 246 total cpu time spent up to now is 213.0 secs Computing kpt #: 247 total cpu time spent up to now is 213.8 secs Computing kpt #: 248 total cpu time spent up to now is 214.7 secs Computing kpt #: 249 total cpu time spent up to now is 215.5 secs Computing kpt #: 250 total cpu time spent up to now is 216.4 secs Computing kpt #: 251 total cpu time spent up to now is 217.2 secs Computing kpt #: 252 total cpu time spent up to now is 218.1 secs Computing kpt #: 253 total cpu time spent up to now is 218.9 secs Computing kpt #: 254 total cpu time spent up to now is 219.7 secs Computing kpt #: 255 total cpu time spent up to now is 220.5 secs Computing kpt #: 256 total cpu time spent up to now is 221.3 secs Computing kpt #: 257 total cpu time spent up to now is 222.1 secs Computing kpt #: 258 total cpu time spent up to now is 222.9 secs Computing kpt #: 259 total cpu time spent up to now is 223.7 secs Computing kpt #: 260 total cpu time spent up to now is 224.5 secs Computing kpt #: 261 total cpu time spent up to now is 225.4 secs Computing kpt #: 262 total cpu time spent up to now is 226.2 secs Computing kpt #: 263 total cpu time spent up to now is 227.0 secs Computing kpt #: 264 total cpu time spent up to now is 227.8 secs Computing kpt #: 265 total cpu time spent up to now is 228.7 secs Computing kpt #: 266 total cpu time spent up to now is 229.5 secs Computing kpt #: 267 total cpu time spent up to now is 230.3 secs Computing kpt #: 268 total cpu time spent up to now is 231.1 secs Computing kpt #: 269 total cpu time spent up to now is 232.0 secs Computing kpt #: 270 total cpu time spent up to now is 232.8 secs Computing kpt #: 271 total cpu time spent up to now is 233.7 secs Computing kpt #: 272 total cpu time spent up to now is 234.6 secs Computing kpt #: 273 total cpu time spent up to now is 235.6 secs Computing kpt #: 274 total cpu time spent up to now is 236.7 secs Computing kpt #: 275 total cpu time spent up to now is 237.8 secs Computing kpt #: 276 total cpu time spent up to now is 238.8 secs Computing kpt #: 277 total cpu time spent up to now is 239.7 secs Computing kpt #: 278 total cpu time spent up to now is 240.5 secs Computing kpt #: 279 total cpu time spent up to now is 241.4 secs Computing kpt #: 280 total cpu time spent up to now is 242.2 secs Computing kpt #: 281 total cpu time spent up to now is 243.0 secs Computing kpt #: 282 total cpu time spent up to now is 243.8 secs Computing kpt #: 283 total cpu time spent up to now is 244.6 secs Computing kpt #: 284 total cpu time spent up to now is 245.4 secs Computing kpt #: 285 total cpu time spent up to now is 246.2 secs Computing kpt #: 286 total cpu time spent up to now is 247.1 secs Computing kpt #: 287 total cpu time spent up to now is 247.9 secs Computing kpt #: 288 total cpu time spent up to now is 248.6 secs Computing kpt #: 289 total cpu time spent up to now is 249.5 secs Computing kpt #: 290 total cpu time spent up to now is 250.2 secs Computing kpt #: 291 total cpu time spent up to now is 251.0 secs Computing kpt #: 292 total cpu time spent up to now is 251.8 secs Computing kpt #: 293 total cpu time spent up to now is 252.6 secs Computing kpt #: 294 total cpu time spent up to now is 253.4 secs Computing kpt #: 295 total cpu time spent up to now is 254.1 secs Computing kpt #: 296 total cpu time spent up to now is 254.9 secs Computing kpt #: 297 total cpu time spent up to now is 255.7 secs Computing kpt #: 298 total cpu time spent up to now is 256.5 secs Computing kpt #: 299 total cpu time spent up to now is 257.3 secs Computing kpt #: 300 total cpu time spent up to now is 258.1 secs Computing kpt #: 301 total cpu time spent up to now is 258.9 secs Computing kpt #: 302 total cpu time spent up to now is 259.7 secs Computing kpt #: 303 total cpu time spent up to now is 260.5 secs Computing kpt #: 304 total cpu time spent up to now is 261.3 secs Computing kpt #: 305 total cpu time spent up to now is 262.1 secs Computing kpt #: 306 total cpu time spent up to now is 262.9 secs Computing kpt #: 307 total cpu time spent up to now is 263.7 secs Computing kpt #: 308 total cpu time spent up to now is 264.5 secs Computing kpt #: 309 total cpu time spent up to now is 265.3 secs Computing kpt #: 310 total cpu time spent up to now is 266.2 secs Computing kpt #: 311 total cpu time spent up to now is 267.0 secs Computing kpt #: 312 total cpu time spent up to now is 268.0 secs Computing kpt #: 313 total cpu time spent up to now is 268.9 secs Computing kpt #: 314 total cpu time spent up to now is 269.7 secs Computing kpt #: 315 total cpu time spent up to now is 270.5 secs Computing kpt #: 316 total cpu time spent up to now is 271.4 secs Computing kpt #: 317 total cpu time spent up to now is 272.2 secs Computing kpt #: 318 total cpu time spent up to now is 273.0 secs Computing kpt #: 319 total cpu time spent up to now is 273.8 secs Computing kpt #: 320 total cpu time spent up to now is 274.6 secs Computing kpt #: 321 total cpu time spent up to now is 275.5 secs Computing kpt #: 322 total cpu time spent up to now is 276.3 secs Computing kpt #: 323 total cpu time spent up to now is 277.1 secs Computing kpt #: 324 total cpu time spent up to now is 277.9 secs Computing kpt #: 325 total cpu time spent up to now is 278.7 secs Computing kpt #: 326 total cpu time spent up to now is 279.6 secs Computing kpt #: 327 total cpu time spent up to now is 280.4 secs Computing kpt #: 328 total cpu time spent up to now is 281.2 secs Computing kpt #: 329 total cpu time spent up to now is 282.0 secs Computing kpt #: 330 total cpu time spent up to now is 282.8 secs Computing kpt #: 331 total cpu time spent up to now is 283.7 secs Computing kpt #: 332 total cpu time spent up to now is 284.5 secs ethr = 3.85E-08, avg # of iterations = 18.1 total cpu time spent up to now is 284.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.2119 -6.2119 -5.0354 -5.0354 2.0674 2.0674 4.3981 4.3981 4.4360 4.4360 6.0676 6.0676 6.2099 6.2099 6.2607 6.2607 8.6699 8.6699 8.6700 8.6700 9.0849 9.0849 10.7832 10.7832 k = 0.0100-0.0153-0.0094 ( 8564 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1100 -21.1100 -6.2110 -6.2110 -5.0353 -5.0353 2.0686 2.0686 4.3966 4.3966 4.4345 4.4345 6.0680 6.0680 6.2063 6.2063 6.2565 6.2565 8.6708 8.6708 8.6724 8.6724 9.0857 9.0857 10.7757 10.7757 k = 0.0200-0.0306-0.0187 ( 8560 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6476 -21.6476 -21.1601 -21.1601 -21.1102 -21.1102 -6.2084 -6.2084 -5.0349 -5.0349 2.0721 2.0721 4.3912 4.3912 4.4311 4.4311 6.0687 6.0687 6.1949 6.1949 6.2450 6.2450 8.6733 8.6733 8.6798 8.6798 9.0879 9.0879 10.7477 10.7477 k = 0.0300-0.0460-0.0281 ( 8572 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6478 -21.6478 -21.1602 -21.1602 -21.1106 -21.1106 -6.2040 -6.2040 -5.0343 -5.0343 2.0780 2.0780 4.3803 4.3803 4.4276 4.4276 6.0683 6.0683 6.1749 6.1749 6.2286 6.2286 8.6770 8.6770 8.6919 8.6919 9.0918 9.0918 10.7043 10.7043 k = 0.0400-0.0613-0.0375 ( 8574 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6480 -21.6480 -21.1603 -21.1603 -21.1111 -21.1111 -6.1978 -6.1978 -5.0334 -5.0334 2.0862 2.0862 4.3626 4.3626 4.4254 4.4254 6.0627 6.0627 6.1483 6.1483 6.2101 6.2101 8.6816 8.6816 8.7085 8.7085 9.0975 9.0975 10.6526 10.6526 k = 0.0500-0.0766-0.0468 ( 8572 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6483 -21.6483 -21.1604 -21.1604 -21.1118 -21.1118 -6.1899 -6.1899 -5.0323 -5.0323 2.0967 2.0967 4.3386 4.3386 4.4247 4.4247 6.0410 6.0410 6.1248 6.1248 6.1904 6.1904 8.6863 8.6863 8.7294 8.7294 9.1050 9.1050 10.5973 10.5973 k = 0.0600-0.0919-0.0562 ( 8556 PWs) bands (ev): -42.7102 -42.7102 -38.9063 -38.9063 -21.6486 -21.6486 -21.1606 -21.1606 -21.1126 -21.1126 -6.1803 -6.1803 -5.0309 -5.0309 2.1096 2.1096 4.3093 4.3093 4.4250 4.4250 5.9954 5.9954 6.1122 6.1122 6.1708 6.1708 8.6908 8.6908 8.7543 8.7543 9.1146 9.1146 10.5416 10.5416 k = 0.0700-0.1073-0.0656 ( 8556 PWs) bands (ev): -42.7100 -42.7100 -38.9063 -38.9063 -21.6490 -21.6490 -21.1608 -21.1608 -21.1135 -21.1135 -6.1690 -6.1690 -5.0293 -5.0293 2.1247 2.1247 4.2754 4.2754 4.4260 4.4260 5.9320 5.9320 6.1021 6.1021 6.1537 6.1537 8.6943 8.6943 8.7827 8.7827 9.1265 9.1265 10.4875 10.4875 k = 0.0800-0.1226-0.0750 ( 8564 PWs) bands (ev): -42.7099 -42.7099 -38.9063 -38.9063 -21.6495 -21.6495 -21.1610 -21.1610 -21.1145 -21.1145 -6.1560 -6.1560 -5.0275 -5.0275 2.1420 2.1420 4.2378 4.2378 4.4273 4.4273 5.8572 5.8572 6.0853 6.0853 6.1427 6.1427 8.6964 8.6964 8.8143 8.8143 9.1405 9.1405 10.4366 10.4366 k = 0.0900-0.1379-0.0843 ( 8566 PWs) bands (ev): -42.7097 -42.7097 -38.9062 -38.9062 -21.6500 -21.6500 -21.1613 -21.1613 -21.1157 -21.1157 -6.1414 -6.1414 -5.0255 -5.0255 2.1615 2.1615 4.1970 4.1970 4.4290 4.4290 5.7740 5.7740 6.0604 6.0604 6.1368 6.1368 8.6968 8.6968 8.8486 8.8486 9.1568 9.1568 10.3900 10.3900 k = 0.1000-0.1532-0.0937 ( 8568 PWs) bands (ev): -42.7096 -42.7096 -38.9062 -38.9062 -21.6506 -21.6506 -21.1616 -21.1616 -21.1170 -21.1170 -6.1252 -6.1252 -5.0233 -5.0233 2.1833 2.1833 4.1537 4.1537 4.4309 4.4309 5.6840 5.6840 6.0306 6.0306 6.1318 6.1318 8.6953 8.6953 8.8852 8.8852 9.1753 9.1753 10.3485 10.3485 k = 0.1100-0.1686-0.1031 ( 8566 PWs) bands (ev): -42.7094 -42.7094 -38.9062 -38.9062 -21.6512 -21.6512 -21.1619 -21.1619 -21.1183 -21.1183 -6.1074 -6.1074 -5.0208 -5.0208 2.2071 2.2071 4.1085 4.1085 4.4329 4.4329 5.5884 5.5884 5.9978 5.9978 6.1252 6.1252 8.6918 8.6918 8.9237 8.9237 9.1957 9.1957 10.3127 10.3127 k = 0.1200-0.1839-0.1124 ( 8568 PWs) bands (ev): -42.7092 -42.7092 -38.9062 -38.9062 -21.6519 -21.6519 -21.1623 -21.1623 -21.1198 -21.1198 -6.0881 -6.0881 -5.0182 -5.0182 2.2330 2.2330 4.0616 4.0616 4.4350 4.4350 5.4882 5.4882 5.9631 5.9631 6.1157 6.1157 8.6863 8.6863 8.9637 8.9637 9.2180 9.2180 10.2831 10.2831 k = 0.1300-0.1992-0.1218 ( 8571 PWs) bands (ev): -42.7090 -42.7090 -38.9061 -38.9061 -21.6527 -21.6527 -21.1628 -21.1628 -21.1213 -21.1213 -6.0673 -6.0673 -5.0154 -5.0154 2.2609 2.2609 4.0137 4.0137 4.4371 4.4371 5.3842 5.3842 5.9270 5.9270 6.1025 6.1025 8.6790 8.6790 9.0048 9.0048 9.2419 9.2419 10.2597 10.2597 k = 0.1400-0.2145-0.1312 ( 8571 PWs) bands (ev): -42.7088 -42.7088 -38.9061 -38.9061 -21.6535 -21.6535 -21.1633 -21.1633 -21.1229 -21.1229 -6.0451 -6.0451 -5.0124 -5.0124 2.2907 2.2907 3.9651 3.9651 4.4392 4.4392 5.2771 5.2771 5.8901 5.8901 6.0852 6.0852 8.6699 8.6699 9.0465 9.0465 9.2673 9.2673 10.2429 10.2429 k = 0.1500-0.2299-0.1405 ( 8575 PWs) bands (ev): -42.7085 -42.7085 -38.9061 -38.9061 -21.6543 -21.6543 -21.1639 -21.1639 -21.1245 -21.1245 -6.0216 -6.0216 -5.0092 -5.0092 2.3224 2.3224 3.9161 3.9161 4.4411 4.4411 5.1677 5.1677 5.8526 5.8526 6.0636 6.0636 8.6592 8.6592 9.0886 9.0886 9.2940 9.2940 10.2326 10.2326 k = 0.1600-0.2452-0.1499 ( 8575 PWs) bands (ev): -42.7083 -42.7083 -38.9060 -38.9060 -21.6553 -21.6553 -21.1645 -21.1645 -21.1261 -21.1261 -5.9967 -5.9967 -5.0059 -5.0059 2.3559 2.3559 3.8670 3.8670 4.4428 4.4428 5.0565 5.0565 5.8149 5.8149 6.0374 6.0374 8.6471 8.6471 9.1306 9.1306 9.3220 9.3220 10.2285 10.2285 k = 0.1700-0.2605-0.1593 ( 8570 PWs) bands (ev): -42.7080 -42.7080 -38.9060 -38.9060 -21.6562 -21.6562 -21.1652 -21.1652 -21.1277 -21.1277 -5.9706 -5.9706 -5.0025 -5.0025 2.3910 2.3910 3.8180 3.8180 4.4444 4.4444 4.9440 4.9440 5.7773 5.7773 6.0068 6.0068 8.6337 8.6337 9.1723 9.1723 9.3511 9.3511 10.2306 10.2306 k = 0.1800-0.2758-0.1686 ( 8574 PWs) bands (ev): -42.7078 -42.7078 -38.9060 -38.9060 -21.6572 -21.6572 -21.1660 -21.1660 -21.1294 -21.1294 -5.9434 -5.9434 -4.9989 -4.9989 2.4277 2.4277 3.7695 3.7695 4.4456 4.4456 4.8309 4.8309 5.7399 5.7399 5.9718 5.9718 8.6193 8.6193 9.2133 9.2133 9.3812 9.3812 10.2383 10.2383 k = 0.1900-0.2911-0.1780 ( 8575 PWs) bands (ev): -42.7075 -42.7075 -38.9059 -38.9059 -21.6582 -21.6582 -21.1668 -21.1668 -21.1310 -21.1310 -5.9151 -5.9151 -4.9952 -4.9952 2.4659 2.4659 3.7216 3.7216 4.4464 4.4464 4.7176 4.7176 5.7031 5.7031 5.9327 5.9327 8.6040 8.6040 9.2534 9.2534 9.4122 9.4122 10.2513 10.2513 k = 0.2000-0.3065-0.1874 ( 8575 PWs) bands (ev): -42.7072 -42.7072 -38.9059 -38.9059 -21.6593 -21.6593 -21.1678 -21.1678 -21.1325 -21.1325 -5.8858 -5.8858 -4.9914 -4.9914 2.5053 2.5053 3.6745 3.6745 4.4468 4.4468 4.6046 4.6046 5.6670 5.6670 5.8898 5.8898 8.5880 8.5880 9.2923 9.2923 9.4442 9.4442 10.2691 10.2691 k = 0.2100-0.3218-0.1968 ( 8571 PWs) bands (ev): -42.7069 -42.7069 -38.9058 -38.9058 -21.6604 -21.6604 -21.1688 -21.1688 -21.1340 -21.1340 -5.8555 -5.8555 -4.9876 -4.9876 2.5458 2.5458 3.6283 3.6283 4.4464 4.4464 4.4928 4.4928 5.6317 5.6317 5.8434 5.8434 8.5715 8.5715 9.3299 9.3299 9.4769 9.4769 10.2911 10.2911 k = 0.2200-0.3371-0.2061 ( 8574 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6616 -21.6616 -21.1700 -21.1700 -21.1354 -21.1354 -5.8245 -5.8245 -4.9836 -4.9836 2.5873 2.5873 3.5831 3.5831 4.3805 4.3805 4.4471 4.4471 5.5974 5.5974 5.7939 5.7939 8.5545 8.5545 9.3659 9.3659 9.5102 9.5102 10.3168 10.3168 k = 0.2300-0.3524-0.2155 ( 8568 PWs) bands (ev): -42.7063 -42.7063 -38.9058 -38.9058 -21.6627 -21.6627 -21.1712 -21.1712 -21.1368 -21.1368 -5.7928 -5.7928 -4.9796 -4.9796 2.6293 2.6293 3.5391 3.5391 4.2714 4.2714 4.4457 4.4457 5.5642 5.5642 5.7417 5.7417 8.5373 8.5373 9.4002 9.4002 9.5440 9.5440 10.3456 10.3456 k = 0.2400-0.3678-0.2249 ( 8560 PWs) bands (ev): -42.7060 -42.7060 -38.9057 -38.9057 -21.6639 -21.6639 -21.1725 -21.1725 -21.1380 -21.1380 -5.7604 -5.7604 -4.9755 -4.9755 2.6718 2.6718 3.4963 3.4963 4.1643 4.1643 4.4440 4.4440 5.5322 5.5322 5.6874 5.6874 8.5201 8.5201 9.4327 9.4327 9.5781 9.5781 10.3769 10.3769 k = 0.2500-0.3831-0.2342 ( 8557 PWs) bands (ev): -42.7057 -42.7057 -38.9057 -38.9057 -21.6651 -21.6651 -21.1740 -21.1740 -21.1392 -21.1392 -5.7276 -5.7276 -4.9715 -4.9715 2.7141 2.7141 3.4548 3.4548 4.0600 4.0600 4.4417 4.4417 5.5013 5.5013 5.6315 5.6315 8.5028 8.5028 9.4633 9.4633 9.6123 9.6123 10.4103 10.4103 k = 0.2600-0.3984-0.2436 ( 8562 PWs) bands (ev): -42.7054 -42.7054 -38.9056 -38.9056 -21.6664 -21.6664 -21.1755 -21.1755 -21.1402 -21.1402 -5.6943 -5.6943 -4.9673 -4.9673 2.7558 2.7558 3.4147 3.4147 3.9592 3.9592 4.4388 4.4388 5.4713 5.4713 5.5747 5.5747 8.4857 8.4857 9.4921 9.4921 9.6465 9.6465 10.4453 10.4453 k = 0.2700-0.4137-0.2530 ( 8558 PWs) bands (ev): -42.7051 -42.7051 -38.9056 -38.9056 -21.6676 -21.6676 -21.1770 -21.1770 -21.1412 -21.1412 -5.6609 -5.6609 -4.9632 -4.9632 2.7961 2.7961 3.3762 3.3762 3.8627 3.8627 4.4352 4.4352 5.4413 5.4413 5.5184 5.5184 8.4688 8.4688 9.5189 9.5189 9.6803 9.6803 10.4813 10.4813 k = 0.2800-0.4291-0.2623 ( 8557 PWs) bands (ev): -42.7049 -42.7049 -38.9055 -38.9055 -21.6688 -21.6688 -21.1787 -21.1787 -21.1421 -21.1421 -5.6273 -5.6273 -4.9591 -4.9591 2.8337 2.8337 3.3398 3.3398 3.7713 3.7713 4.4310 4.4310 5.4088 5.4088 5.4655 5.4655 8.4522 8.4522 9.5438 9.5438 9.7134 9.7134 10.5179 10.5179 k = 0.2900-0.4444-0.2717 ( 8556 PWs) bands (ev): -42.7046 -42.7046 -38.9055 -38.9055 -21.6701 -21.6701 -21.1803 -21.1803 -21.1429 -21.1429 -5.5937 -5.5937 -4.9550 -4.9550 2.8667 2.8667 3.3065 3.3065 3.6861 3.6861 4.4262 4.4262 5.3677 5.3677 5.4226 5.4226 8.4361 8.4361 9.5669 9.5669 9.7457 9.7457 10.5420 10.5420 k = 0.3000-0.4597-0.2811 ( 8557 PWs) bands (ev): -42.7043 -42.7043 -38.9055 -38.9055 -21.6713 -21.6713 -21.1820 -21.1820 -21.1435 -21.1435 -5.5602 -5.5602 -4.9509 -4.9509 2.8922 2.8922 3.2781 3.2781 3.6083 3.6083 4.4208 4.4208 5.3163 5.3163 5.3919 5.3919 8.4203 8.4203 9.5883 9.5883 9.7768 9.7768 10.5478 10.5479 k = 0.3100-0.4750-0.2904 ( 8559 PWs) bands (ev): -42.7040 -42.7040 -38.9054 -38.9054 -21.6725 -21.6725 -21.1837 -21.1837 -21.1442 -21.1442 -5.5271 -5.5271 -4.9469 -4.9469 2.9059 2.9059 3.2578 3.2578 3.5390 3.5390 4.4149 4.4149 5.2600 5.2600 5.3680 5.3680 8.4052 8.4052 9.6079 9.6079 9.8063 9.8063 10.5544 10.5545 k = 0.3200-0.4904-0.2998 ( 8561 PWs) bands (ev): -42.7037 -42.7037 -38.9054 -38.9054 -21.6737 -21.6737 -21.1854 -21.1854 -21.1447 -21.1447 -5.4944 -5.4944 -4.9429 -4.9429 2.9036 2.9036 3.2486 3.2486 3.4794 3.4794 4.4085 4.4085 5.2027 5.2027 5.3476 5.3476 8.3905 8.3905 9.6261 9.6261 9.8340 9.8340 10.5618 10.5618 k = 0.3300-0.5057-0.3092 ( 8558 PWs) bands (ev): -42.7035 -42.7035 -38.9054 -38.9054 -21.6749 -21.6749 -21.1871 -21.1871 -21.1452 -21.1452 -5.4623 -5.4623 -4.9389 -4.9389 2.8838 2.8838 3.2510 3.2510 3.4307 3.4307 4.4017 4.4017 5.1456 5.1456 5.3297 5.3297 8.3765 8.3765 9.6427 9.6427 9.8596 9.8596 10.5695 10.5695 k = 0.3400-0.5210-0.3186 ( 8558 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6760 -21.6760 -21.1888 -21.1888 -21.1456 -21.1456 -5.4310 -5.4310 -4.9351 -4.9351 2.8488 2.8488 3.2601 3.2601 3.3952 3.3952 4.3945 4.3945 5.0896 5.0896 5.3137 5.3137 8.3632 8.3632 9.6581 9.6581 9.8827 9.8827 10.5776 10.5776 k = 0.3500-0.5363-0.3279 ( 8560 PWs) bands (ev): -42.7030 -42.7030 -38.9053 -38.9053 -21.6771 -21.6771 -21.1904 -21.1904 -21.1460 -21.1460 -5.4006 -5.4006 -4.9312 -4.9312 2.8035 2.8035 3.2656 3.2656 3.3783 3.3783 4.3872 4.3872 5.0351 5.0351 5.2993 5.2993 8.3505 8.3505 9.6721 9.6721 9.9031 9.9031 10.5859 10.5859 k = 0.3600-0.5516-0.3373 ( 8565 PWs) bands (ev): -42.7027 -42.7027 -38.9053 -38.9053 -21.6782 -21.6782 -21.1920 -21.1920 -21.1463 -21.1463 -5.3713 -5.3713 -4.9275 -4.9275 2.7522 2.7522 3.2591 3.2591 3.3842 3.3842 4.3797 4.3797 4.9825 4.9825 5.2866 5.2866 8.3386 8.3386 9.6850 9.6850 9.9207 9.9207 10.5942 10.5942 k = 0.3700-0.5670-0.3467 ( 8562 PWs) bands (ev): -42.7025 -42.7025 -38.9052 -38.9052 -21.6792 -21.6792 -21.1935 -21.1935 -21.1466 -21.1466 -5.3432 -5.3432 -4.9239 -4.9239 2.6981 2.6981 3.2440 3.2440 3.4060 3.4060 4.3722 4.3722 4.9321 4.9321 5.2752 5.2752 8.3274 8.3274 9.6968 9.6968 9.9354 9.9354 10.6023 10.6023 k = 0.3800-0.5823-0.3560 ( 8561 PWs) bands (ev): -42.7023 -42.7023 -38.9052 -38.9052 -21.6802 -21.6802 -21.1949 -21.1949 -21.1468 -21.1468 -5.3166 -5.3166 -4.9203 -4.9203 2.6435 2.6435 3.2270 3.2270 3.4346 3.4346 4.3648 4.3648 4.8842 4.8842 5.2651 5.2651 8.3170 8.3170 9.7076 9.7076 9.9471 9.9471 10.6103 10.6103 k = 0.3900-0.5976-0.3654 ( 8559 PWs) bands (ev): -42.7021 -42.7021 -38.9052 -38.9052 -21.6811 -21.6811 -21.1962 -21.1962 -21.1471 -21.1471 -5.2915 -5.2915 -4.9169 -4.9169 2.5901 2.5901 3.2108 3.2108 3.4655 3.4655 4.3576 4.3576 4.8391 4.8391 5.2562 5.2562 8.3073 8.3073 9.7174 9.7174 9.9559 9.9559 10.6178 10.6178 k = 0.4000-0.6129-0.3748 ( 8558 PWs) bands (ev): -42.7019 -42.7019 -38.9051 -38.9051 -21.6820 -21.6820 -21.1975 -21.1975 -21.1472 -21.1472 -5.2681 -5.2681 -4.9136 -4.9136 2.5390 2.5390 3.1965 3.1965 3.4964 3.4964 4.3507 4.3507 4.7970 4.7970 5.2484 5.2484 8.2985 8.2985 9.7263 9.7263 9.9620 9.9620 10.6250 10.6250 k = 0.4100-0.6283-0.3841 ( 8563 PWs) bands (ev): -42.7017 -42.7017 -38.9051 -38.9051 -21.6828 -21.6828 -21.1986 -21.1986 -21.1474 -21.1474 -5.2465 -5.2465 -4.9105 -4.9105 2.4910 2.4910 3.1840 3.1840 3.5262 3.5262 4.3441 4.3441 4.7582 4.7582 5.2416 5.2416 8.2904 8.2904 9.7343 9.7343 9.9657 9.9657 10.6316 10.6316 k = 0.4200-0.6436-0.3935 ( 8561 PWs) bands (ev): -42.7016 -42.7016 -38.9051 -38.9051 -21.6835 -21.6835 -21.1997 -21.1997 -21.1475 -21.1475 -5.2269 -5.2269 -4.9075 -4.9075 2.4468 2.4468 3.1734 3.1734 3.5541 3.5541 4.3379 4.3379 4.7229 4.7229 5.2358 5.2358 8.2832 8.2832 9.7415 9.7415 9.9674 9.9674 10.6376 10.6376 k = 0.4300-0.6589-0.4029 ( 8568 PWs) bands (ev): -42.7014 -42.7014 -38.9051 -38.9051 -21.6841 -21.6841 -21.2006 -21.2006 -21.1477 -21.1477 -5.2094 -5.2094 -4.9047 -4.9047 2.4070 2.4070 3.1645 3.1645 3.5797 3.5797 4.3324 4.3324 4.6913 4.6913 5.2308 5.2308 8.2768 8.2768 9.7477 9.7477 9.9675 9.9675 10.6431 10.6431 k = 0.4400-0.6742-0.4122 ( 8566 PWs) bands (ev): -42.7013 -42.7013 -38.9051 -38.9051 -21.6847 -21.6847 -21.2014 -21.2014 -21.1478 -21.1478 -5.1941 -5.1941 -4.9022 -4.9022 2.3717 2.3717 3.1571 3.1571 3.6025 3.6025 4.3274 4.3274 4.6636 4.6636 5.2266 5.2266 8.2712 8.2712 9.7532 9.7532 9.9664 9.9664 10.6478 10.6478 k = 0.4500-0.6896-0.4216 ( 8576 PWs) bands (ev): -42.7012 -42.7012 -38.9051 -38.9051 -21.6852 -21.6852 -21.2021 -21.2021 -21.1478 -21.1478 -5.1810 -5.1810 -4.9000 -4.9000 2.3415 2.3415 3.1512 3.1512 3.6222 3.6222 4.3230 4.3230 4.6399 4.6399 5.2231 5.2231 8.2665 8.2665 9.7578 9.7578 9.9646 9.9646 10.6519 10.6519 k = 0.4600-0.7049-0.4310 ( 8577 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6856 -21.6856 -21.2027 -21.2027 -21.1479 -21.1479 -5.1703 -5.1703 -4.8981 -4.8981 2.3164 2.3164 3.1465 3.1465 3.6386 3.6386 4.3194 4.3194 4.6204 4.6204 5.2204 5.2204 8.2627 8.2627 9.7616 9.7616 9.9624 9.9624 10.6553 10.6553 k = 0.4700-0.7202-0.4404 ( 8571 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6859 -21.6859 -21.2031 -21.2031 -21.1479 -21.1479 -5.1619 -5.1619 -4.8965 -4.8965 2.2967 2.2967 3.1430 3.1430 3.6515 3.6515 4.3166 4.3166 4.6051 4.6051 5.2183 5.2183 8.2597 8.2597 9.7645 9.7645 9.9603 9.9603 10.6579 10.6579 k = 0.4800-0.7355-0.4497 ( 8574 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6861 -21.6861 -21.2035 -21.2035 -21.1480 -21.1480 -5.1558 -5.1558 -4.8954 -4.8954 2.2826 2.2826 3.1406 3.1406 3.6609 3.6609 4.3146 4.3146 4.5941 4.5941 5.2168 5.2168 8.2575 8.2575 9.7666 9.7666 9.9586 9.9586 10.6598 10.6598 k = 0.4900-0.7508-0.4591 ( 8583 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2037 -21.2037 -21.1480 -21.1480 -5.1522 -5.1522 -4.8947 -4.8947 2.2740 2.2740 3.1392 3.1392 3.6665 3.6665 4.3133 4.3133 4.5875 4.5875 5.2159 5.2159 8.2562 8.2562 9.7679 9.7679 9.9575 9.9575 10.6609 10.6609 k = 0.5000-0.7662-0.4685 ( 8578 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1510 -5.1510 -4.8945 -4.8945 2.2712 2.2712 3.1387 3.1387 3.6684 3.6684 4.3129 4.3129 4.5853 4.5853 5.2156 5.2156 8.2558 8.2558 9.7683 9.7683 9.9571 9.9571 10.6613 10.6613 k = 0.5000-0.7662-0.4685 ( 8578 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1510 -5.1510 -4.8945 -4.8945 2.2712 2.2712 3.1387 3.1387 3.6684 3.6684 4.3129 4.3129 4.5853 4.5853 5.2156 5.2156 8.2558 8.2558 9.7683 9.7683 9.9571 9.9571 10.6613 10.6613 k = 0.5000-0.7555-0.4859 ( 8580 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1481 -21.1481 -5.1506 -5.1506 -4.8945 -4.8945 2.2724 2.2724 3.1384 3.1384 3.6686 3.6686 4.3121 4.3121 4.5849 4.5849 5.2108 5.2108 8.2595 8.2595 9.7683 9.7683 9.9561 9.9561 10.6581 10.6581 k = 0.5000-0.7448-0.5034 ( 8578 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2036 -21.2036 -21.1483 -21.1483 -5.1492 -5.1492 -4.8945 -4.8945 2.2761 2.2761 3.1376 3.1376 3.6693 3.6693 4.3099 4.3099 4.5838 4.5838 5.1966 5.1966 8.2707 8.2707 9.7684 9.7684 9.9533 9.9533 10.6484 10.6484 k = 0.5000-0.7341-0.5209 ( 8574 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2035 -21.2035 -21.1485 -21.1485 -5.1469 -5.1469 -4.8946 -4.8946 2.2823 2.2823 3.1362 3.1362 3.6704 3.6704 4.3060 4.3060 4.5822 4.5822 5.1733 5.1733 8.2890 8.2890 9.7685 9.7685 9.9485 9.9485 10.6331 10.6331 k = 0.5000-0.7234-0.5384 ( 8570 PWs) bands (ev): -42.7009 -42.7009 -38.9050 -38.9050 -21.6864 -21.6864 -21.2034 -21.2034 -21.1490 -21.1490 -5.1437 -5.1437 -4.8947 -4.8947 2.2909 2.2909 3.1342 3.1342 3.6718 3.6718 4.3005 4.3005 4.5800 4.5800 5.1417 5.1417 8.3138 8.3138 9.7687 9.7687 9.9418 9.9418 10.6128 10.6128 k = 0.5000-0.7127-0.5559 ( 8572 PWs) bands (ev): -42.7009 -42.7009 -38.9050 -38.9050 -21.6864 -21.6864 -21.2032 -21.2032 -21.1495 -21.1495 -5.1396 -5.1396 -4.8949 -4.8949 2.3019 2.3019 3.1317 3.1317 3.6733 3.6733 4.2934 4.2934 4.5775 4.5775 5.1027 5.1027 8.3446 8.3446 9.7691 9.7691 9.9332 9.9332 10.5885 10.5885 k = 0.5000-0.7020-0.5733 ( 8574 PWs) bands (ev): -42.7009 -42.7009 -38.9050 -38.9050 -21.6864 -21.6864 -21.2029 -21.2029 -21.1501 -21.1501 -5.1346 -5.1346 -4.8951 -4.8951 2.3154 2.3154 3.1287 3.1287 3.6747 3.6747 4.2844 4.2844 4.5750 4.5750 5.0572 5.0572 8.3806 8.3806 9.7697 9.7697 9.9227 9.9227 10.5614 10.5614 k = 0.5000-0.6914-0.5908 ( 8576 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6865 -21.6865 -21.2026 -21.2026 -21.1509 -21.1509 -5.1289 -5.1289 -4.8953 -4.8953 2.3312 2.3312 3.1251 3.1251 3.6757 3.6757 4.2736 4.2736 4.5725 4.5725 5.0065 5.0065 8.4211 8.4211 9.7706 9.7706 9.9103 9.9103 10.5324 10.5324 k = 0.5000-0.6807-0.6083 ( 8580 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6866 -21.6866 -21.2023 -21.2023 -21.1517 -21.1517 -5.1223 -5.1223 -4.8956 -4.8956 2.3494 2.3494 3.1209 3.1209 3.6760 3.6760 4.2609 4.2609 4.5703 4.5703 4.9518 4.9518 8.4652 8.4652 9.7716 9.7716 9.8959 9.8959 10.5024 10.5024 k = 0.5000-0.6700-0.6258 ( 8576 PWs) bands (ev): -42.7007 -42.7007 -38.9050 -38.9050 -21.6866 -21.6866 -21.2020 -21.2020 -21.1526 -21.1526 -5.1151 -5.1151 -4.8960 -4.8960 2.3700 2.3700 3.1162 3.1162 3.6750 3.6750 4.2461 4.2461 4.5688 4.5688 4.8945 4.8945 8.5122 8.5122 9.7729 9.7729 9.8798 9.8798 10.4724 10.4724 k = 0.5000-0.6593-0.6433 ( 8574 PWs) bands (ev): -42.7007 -42.7007 -38.9050 -38.9050 -21.6867 -21.6867 -21.2016 -21.2016 -21.1536 -21.1536 -5.1071 -5.1071 -4.8965 -4.8965 2.3928 2.3928 3.1110 3.1110 3.6722 3.6722 4.2294 4.2294 4.5681 4.5681 4.8360 4.8360 8.5615 8.5615 9.7743 9.7743 9.8618 9.8618 10.4431 10.4431 k = 0.5000-0.6486-0.6608 ( 8578 PWs) bands (ev): -42.7006 -42.7006 -38.9050 -38.9050 -21.6868 -21.6868 -21.2012 -21.2012 -21.1547 -21.1547 -5.0985 -5.0985 -4.8970 -4.8970 2.4178 2.4178 3.1053 3.1053 3.6670 3.6670 4.2107 4.2107 4.5683 4.5683 4.7777 4.7777 8.6124 8.6124 9.7756 9.7756 9.8422 9.8422 10.4151 10.4151 k = 0.5000-0.6379-0.6782 ( 8596 PWs) bands (ev): -42.7006 -42.7006 -38.9050 -38.9050 -21.6869 -21.6869 -21.2007 -21.2007 -21.1558 -21.1558 -5.0894 -5.0894 -4.8977 -4.8977 2.4451 2.4451 3.0991 3.0991 3.6585 3.6585 4.1902 4.1902 4.5697 4.5697 4.7213 4.7213 8.6644 8.6644 9.7763 9.7763 9.8213 9.8213 10.3890 10.3890 k = 0.5000-0.6272-0.6957 ( 8596 PWs) bands (ev): -42.7005 -42.7005 -38.9050 -38.9050 -21.6870 -21.6870 -21.2002 -21.2002 -21.1569 -21.1569 -5.0797 -5.0797 -4.8984 -4.8984 2.4745 2.4745 3.0924 3.0924 3.6459 3.6459 4.1680 4.1680 4.5722 4.5722 4.6682 4.6682 8.7168 8.7168 9.7752 9.7752 9.8001 9.8001 10.3657 10.3657 k = 0.5000-0.6165-0.7132 ( 8594 PWs) bands (ev): -42.7005 -42.7005 -38.9050 -38.9050 -21.6871 -21.6871 -21.1998 -21.1998 -21.1581 -21.1581 -5.0697 -5.0697 -4.8993 -4.8993 2.5059 2.5059 3.0853 3.0853 3.6285 3.6285 4.1443 4.1443 4.5752 4.5752 4.6207 4.6207 8.7694 8.7694 9.7655 9.7655 9.7852 9.7852 10.3455 10.3455 k = 0.5000-0.6058-0.7307 ( 8576 PWs) bands (ev): -42.7004 -42.7004 -38.9049 -38.9049 -21.6872 -21.6872 -21.1993 -21.1993 -21.1594 -21.1594 -5.0592 -5.0592 -4.9003 -4.9003 2.5394 2.5394 3.0776 3.0776 3.6054 3.6054 4.1193 4.1193 4.5687 4.5687 4.5900 4.5900 8.8215 8.8215 9.7435 9.7435 9.7801 9.7801 10.3292 10.3292 k = 0.5000-0.5952-0.7482 ( 8576 PWs) bands (ev): -42.7003 -42.7003 -38.9049 -38.9049 -21.6873 -21.6873 -21.1987 -21.1987 -21.1606 -21.1606 -5.0486 -5.0486 -4.9014 -4.9014 2.5749 2.5749 3.0695 3.0695 3.5763 3.5763 4.0933 4.0933 4.5373 4.5373 4.5924 4.5924 8.8729 8.8729 9.7179 9.7179 9.7760 9.7760 10.3172 10.3172 k = 0.5000-0.5845-0.7656 ( 8572 PWs) bands (ev): -42.7003 -42.7003 -38.9049 -38.9049 -21.6874 -21.6874 -21.1982 -21.1982 -21.1618 -21.1618 -5.0377 -5.0377 -4.9027 -4.9027 2.6122 2.6122 3.0609 3.0609 3.5410 3.5410 4.0666 4.0666 4.5092 4.5092 4.6004 4.6004 8.9230 8.9230 9.6911 9.6911 9.7701 9.7701 10.3100 10.3100 k = 0.5000-0.5738-0.7831 ( 8562 PWs) bands (ev): -42.7002 -42.7002 -38.9049 -38.9049 -21.6876 -21.6876 -21.1977 -21.1977 -21.1630 -21.1630 -5.0268 -5.0268 -4.9042 -4.9042 2.6512 2.6512 3.0519 3.0519 3.4998 3.4998 4.0395 4.0395 4.4879 4.4879 4.6105 4.6105 8.9712 8.9712 9.6641 9.6641 9.7618 9.7618 10.3079 10.3079 k = 0.5000-0.5631-0.8006 ( 8556 PWs) bands (ev): -42.7001 -42.7001 -38.9049 -38.9049 -21.6877 -21.6877 -21.1972 -21.1972 -21.1641 -21.1641 -5.0159 -5.0159 -4.9058 -4.9058 2.6920 2.6920 3.0424 3.0424 3.4534 3.4534 4.0124 4.0124 4.4737 4.4737 4.6223 4.6223 9.0170 9.0170 9.6376 9.6376 9.7508 9.7508 10.3109 10.3109 k = 0.5000-0.5524-0.8181 ( 8552 PWs) bands (ev): -42.7001 -42.7001 -38.9049 -38.9049 -21.6878 -21.6878 -21.1968 -21.1968 -21.1652 -21.1652 -5.0051 -5.0051 -4.9077 -4.9077 2.7343 2.7343 3.0325 3.0325 3.4026 3.4026 3.9854 3.9854 4.4658 4.4658 4.6357 4.6357 9.0595 9.0595 9.6125 9.6125 9.7370 9.7370 10.3190 10.3190 k = 0.5000-0.5417-0.8356 ( 8564 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6879 -21.6879 -21.1963 -21.1963 -21.1662 -21.1662 -4.9946 -4.9946 -4.9098 -4.9098 2.7780 2.7780 3.0220 3.0220 3.3487 3.3487 3.9590 3.9590 4.4636 4.4636 4.6505 4.6505 9.0976 9.0976 9.5899 9.5899 9.7204 9.7204 10.3319 10.3319 k = 0.5000-0.5310-0.8530 ( 8568 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6880 -21.6880 -21.1959 -21.1959 -21.1672 -21.1672 -4.9844 -4.9844 -4.9121 -4.9121 2.8228 2.8228 3.0111 3.0111 3.2929 3.2929 3.9335 3.9335 4.4661 4.4661 4.6669 4.6669 9.1298 9.1298 9.5714 9.5715 9.7015 9.7015 10.3492 10.3492 k = 0.5000-0.5203-0.8705 ( 8568 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6882 -21.6882 -21.1956 -21.1956 -21.1680 -21.1680 -4.9747 -4.9747 -4.9146 -4.9146 2.8684 2.8684 2.9997 2.9997 3.2364 3.2364 3.9093 3.9093 4.4725 4.4725 4.6847 4.6847 9.1543 9.1543 9.5589 9.5589 9.6803 9.6803 10.3703 10.3703 k = 0.5000-0.5097-0.8880 ( 8570 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6883 -21.6883 -21.1953 -21.1953 -21.1687 -21.1687 -4.9655 -4.9655 -4.9174 -4.9174 2.9138 2.9138 2.9880 2.9880 3.1810 3.1810 3.8865 3.8865 4.4821 4.4821 4.7038 4.7038 9.1694 9.1694 9.5540 9.5540 9.6572 9.6572 10.3947 10.3947 k = 0.5000-0.4990-0.9055 ( 8578 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6883 -21.6883 -21.1951 -21.1951 -21.1693 -21.1693 -4.9570 -4.9570 -4.9204 -4.9204 2.9552 2.9552 2.9770 2.9770 3.1299 3.1299 3.8657 3.8657 4.4940 4.4940 4.7243 4.7243 9.1743 9.1743 9.5575 9.5575 9.6327 9.6327 10.4218 10.4218 k = 0.5000-0.4883-0.9230 ( 8580 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6884 -21.6884 -21.1949 -21.1949 -21.1697 -21.1697 -4.9494 -4.9494 -4.9237 -4.9237 2.9604 2.9604 2.9879 2.9879 3.0949 3.0949 3.8470 3.8470 4.5076 4.5076 4.7461 4.7461 9.1695 9.1695 9.5683 9.5683 9.6077 9.6077 10.4512 10.4512 k = 0.5000-0.4776-0.9404 ( 8584 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1948 -21.1948 -21.1700 -21.1700 -4.9427 -4.9427 -4.9272 -4.9272 2.9475 2.9475 2.9749 2.9749 3.1043 3.1043 3.8307 3.8307 4.5223 4.5223 4.7690 4.7690 9.1568 9.1568 9.5723 9.5723 9.5948 9.5948 10.4823 10.4823 k = 0.5000-0.4669-0.9579 ( 8580 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1947 -21.1947 -21.1702 -21.1702 -4.9375 -4.9375 -4.9306 -4.9306 2.9322 2.9322 2.9360 2.9360 3.1448 3.1448 3.8171 3.8171 4.5376 4.5376 4.7931 4.7931 9.1382 9.1382 9.5477 9.5477 9.6137 9.6137 10.5147 10.5147 k = 0.5000-0.4562-0.9754 ( 8578 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1947 -21.1947 -21.1702 -21.1702 -4.9370 -4.9370 -4.9307 -4.9307 2.8893 2.8893 2.9194 2.9194 3.1938 3.1938 3.8064 3.8064 4.5531 4.5531 4.8183 4.8183 9.1159 9.1159 9.5190 9.5190 9.6384 9.6384 10.5478 10.5478 k = 0.5000-0.4455-0.9929 ( 8582 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1948 -21.1948 -21.1701 -21.1701 -4.9408 -4.9408 -4.9279 -4.9279 2.8452 2.8452 2.9045 2.9045 3.2458 3.2458 3.7986 3.7986 4.5683 4.5683 4.8444 4.8444 9.0913 9.0913 9.4891 9.4891 9.6642 9.6642 10.5812 10.5812 k = 0.5000-0.4348-1.0104 ( 8578 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6884 -21.6884 -21.1948 -21.1948 -21.1698 -21.1698 -4.9456 -4.9456 -4.9259 -4.9259 2.8037 2.8037 2.8894 2.8894 3.2993 3.2993 3.7941 3.7941 4.5828 4.5828 4.8715 4.8715 9.0656 9.0656 9.4585 9.4585 9.6899 9.6899 10.6144 10.6145 k = 0.5000-0.4241-1.0278 ( 8574 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6883 -21.6883 -21.1949 -21.1949 -21.1694 -21.1694 -4.9507 -4.9507 -4.9252 -4.9252 2.7657 2.7657 2.8742 2.8742 3.3536 3.3536 3.7927 3.7927 4.5963 4.5963 4.8993 4.8993 9.0398 9.0398 9.4273 9.4273 9.7144 9.7144 10.6471 10.6471 k = 0.8131-0.3310-0.8460 ( 8574 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6883 -21.6883 -21.1949 -21.1949 -21.1694 -21.1694 -4.9507 -4.9507 -4.9252 -4.9252 2.7657 2.7657 2.8742 2.8742 3.3536 3.3536 3.7927 3.7927 4.5963 4.5963 4.8993 4.8993 9.0398 9.0398 9.4273 9.4273 9.7144 9.7144 10.6471 10.6473 k = 0.8073-0.3221-0.8286 ( 8574 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6882 -21.6882 -21.1949 -21.1949 -21.1690 -21.1690 -4.9562 -4.9562 -4.9260 -4.9260 2.7318 2.7318 2.8592 2.8592 3.4079 3.4079 3.7946 3.7946 4.6085 4.6085 4.9277 4.9277 9.0144 9.0144 9.3960 9.3960 9.7370 9.7370 10.6783 10.6785 k = 0.8015-0.3133-0.8113 ( 8580 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6880 -21.6880 -21.1950 -21.1950 -21.1685 -21.1685 -4.9620 -4.9620 -4.9283 -4.9283 2.7021 2.7021 2.8443 2.8443 3.4626 3.4626 3.7998 3.7998 4.6191 4.6191 4.9567 4.9567 8.9899 8.9899 9.3643 9.3643 9.7575 9.7575 10.6687 10.6688 k = 0.7957-0.3044-0.7939 ( 8576 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6878 -21.6878 -21.1950 -21.1950 -21.1678 -21.1678 -4.9682 -4.9682 -4.9322 -4.9322 2.6767 2.6767 2.8299 2.8299 3.5172 3.5172 3.8082 3.8082 4.6280 4.6280 4.9862 4.9862 8.9666 8.9666 9.3324 9.3324 9.7756 9.7756 10.6445 10.6445 k = 0.7899-0.2955-0.7766 ( 8570 PWs) bands (ev): -42.7001 -42.7001 -38.9049 -38.9049 -21.6875 -21.6875 -21.1949 -21.1949 -21.1672 -21.1672 -4.9747 -4.9747 -4.9377 -4.9377 2.6560 2.6560 2.8159 2.8159 3.5717 3.5717 3.8198 3.8198 4.6348 4.6348 5.0162 5.0162 8.9445 8.9445 9.3005 9.3005 9.7912 9.7912 10.6217 10.6217 k = 0.7841-0.2866-0.7592 ( 8570 PWs) bands (ev): -42.7002 -42.7002 -38.9049 -38.9049 -21.6872 -21.6872 -21.1948 -21.1948 -21.1665 -21.1665 -4.9815 -4.9815 -4.9450 -4.9450 2.6399 2.6399 2.8027 2.8027 3.6259 3.6259 3.8346 3.8346 4.6395 4.6395 5.0464 5.0464 8.9240 8.9240 9.2685 9.2685 9.8042 9.8042 10.6005 10.6005 k = 0.7783-0.2777-0.7419 ( 8580 PWs) bands (ev): -42.7003 -42.7003 -38.9049 -38.9049 -21.6868 -21.6868 -21.1946 -21.1946 -21.1657 -21.1657 -4.9886 -4.9886 -4.9539 -4.9539 2.6287 2.6287 2.7904 2.7904 3.6795 3.6795 3.8525 3.8525 4.6420 4.6420 5.0768 5.0768 8.9051 8.9051 9.2367 9.2367 9.8149 9.8149 10.5809 10.5809 k = 0.7725-0.2688-0.7245 ( 8572 PWs) bands (ev): -42.7004 -42.7004 -38.9049 -38.9049 -21.6864 -21.6864 -21.1944 -21.1944 -21.1649 -21.1649 -4.9961 -4.9961 -4.9645 -4.9645 2.6223 2.6223 2.7792 2.7792 3.7325 3.7325 3.8734 3.8734 4.6421 4.6421 5.1073 5.1073 8.8878 8.8878 9.2052 9.2052 9.8235 9.8235 10.5629 10.5629 k = 0.7667-0.2600-0.7072 ( 8572 PWs) bands (ev): -42.7005 -42.7005 -38.9050 -38.9050 -21.6859 -21.6859 -21.1941 -21.1941 -21.1641 -21.1641 -5.0039 -5.0039 -4.9769 -4.9769 2.6209 2.6209 2.7692 2.7692 3.7845 3.7845 3.8973 3.8973 4.6398 4.6398 5.1377 5.1377 8.8722 8.8722 9.1741 9.1741 9.8303 9.8303 10.5463 10.5463 k = 0.7609-0.2511-0.6898 ( 8570 PWs) bands (ev): -42.7007 -42.7007 -38.9050 -38.9050 -21.6854 -21.6854 -21.1937 -21.1937 -21.1632 -21.1632 -5.0121 -5.0121 -4.9910 -4.9910 2.6245 2.6245 2.7606 2.7606 3.8355 3.8355 3.9240 3.9240 4.6351 4.6351 5.1680 5.1680 8.8581 8.8581 9.1435 9.1435 9.8358 9.8358 10.5308 10.5308 k = 0.7551-0.2422-0.6725 ( 8564 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6848 -21.6848 -21.1932 -21.1932 -21.1623 -21.1623 -5.0206 -5.0206 -5.0067 -5.0067 2.6329 2.6329 2.7535 2.7535 3.8852 3.8852 3.9536 3.9536 4.6280 4.6280 5.1978 5.1978 8.8456 8.8456 9.1137 9.1137 9.8404 9.8404 10.5163 10.5163 k = 0.7493-0.2333-0.6551 ( 8562 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6841 -21.6841 -21.1926 -21.1926 -21.1614 -21.1614 -5.0298 -5.0298 -5.0236 -5.0236 2.6463 2.6463 2.7481 2.7481 3.9335 3.9335 3.9858 3.9858 4.6188 4.6188 5.2272 5.2272 8.8345 8.8345 9.0847 9.0847 9.8445 9.8445 10.5025 10.5025 k = 0.7435-0.2244-0.6378 ( 8560 PWs) bands (ev): -42.7012 -42.7012 -38.9050 -38.9050 -21.6834 -21.6834 -21.1920 -21.1920 -21.1605 -21.1605 -5.0443 -5.0443 -5.0371 -5.0371 2.6645 2.6645 2.7445 2.7445 3.9800 3.9800 4.0208 4.0208 4.6074 4.6074 5.2560 5.2560 8.8248 8.8248 9.0566 9.0566 9.8486 9.8486 10.4892 10.4892 k = 0.7377-0.2155-0.6204 ( 8556 PWs) bands (ev): -42.7014 -42.7014 -38.9051 -38.9051 -21.6826 -21.6826 -21.1912 -21.1912 -21.1596 -21.1596 -5.0644 -5.0644 -5.0467 -5.0467 2.6873 2.6873 2.7428 2.7428 4.0246 4.0246 4.0582 4.0582 4.5942 4.5942 5.2839 5.2839 8.8164 8.8164 9.0298 9.0298 9.8531 9.8531 10.4760 10.4760 k = 0.7319-0.2066-0.6031 ( 8554 PWs) bands (ev): -42.7016 -42.7016 -38.9051 -38.9051 -21.6818 -21.6818 -21.1904 -21.1904 -21.1587 -21.1587 -5.0864 -5.0864 -5.0563 -5.0563 2.7145 2.7145 2.7434 2.7434 4.0671 4.0671 4.0981 4.0981 4.5794 4.5794 5.3109 5.3109 8.8091 8.8091 9.0042 9.0042 9.8581 9.8581 10.4631 10.4631 k = 0.7261-0.1978-0.5857 ( 8560 PWs) bands (ev): -42.7018 -42.7018 -38.9051 -38.9051 -21.6809 -21.6809 -21.1895 -21.1895 -21.1577 -21.1577 -5.1098 -5.1098 -5.0660 -5.0660 2.7414 2.7414 2.7508 2.7508 4.1071 4.1071 4.1403 4.1403 4.5634 4.5634 5.3368 5.3368 8.8029 8.8029 8.9801 8.9801 9.8638 9.8638 10.4501 10.4501 k = 0.7203-0.1889-0.5684 ( 8566 PWs) bands (ev): -42.7020 -42.7020 -38.9052 -38.9052 -21.6800 -21.6800 -21.1885 -21.1885 -21.1567 -21.1567 -5.1346 -5.1346 -5.0758 -5.0758 2.7487 2.7487 2.7840 2.7840 4.1444 4.1444 4.1846 4.1846 4.5466 4.5466 5.3614 5.3614 8.7978 8.7978 8.9576 8.9576 9.8702 9.8702 10.4373 10.4373 k = 0.7145-0.1800-0.5510 ( 8564 PWs) bands (ev): -42.7023 -42.7023 -38.9052 -38.9052 -21.6791 -21.6791 -21.1875 -21.1875 -21.1558 -21.1558 -5.1606 -5.1606 -5.0859 -5.0859 2.7556 2.7556 2.8239 2.8239 4.1786 4.1786 4.2310 4.2310 4.5297 4.5297 5.3845 5.3845 8.7937 8.7937 8.9368 8.9368 9.8773 9.8773 10.4246 10.4246 k = 0.7087-0.1711-0.5337 ( 8568 PWs) bands (ev): -42.7025 -42.7025 -38.9052 -38.9052 -21.6780 -21.6780 -21.1864 -21.1864 -21.1547 -21.1547 -5.1876 -5.1876 -5.0961 -5.0961 2.7645 2.7645 2.8677 2.8677 4.2091 4.2091 4.2794 4.2794 4.5134 4.5134 5.4061 5.4061 8.7905 8.7905 8.9178 8.9178 9.8847 9.8847 10.4122 10.4122 k = 0.7029-0.1622-0.5163 ( 8574 PWs) bands (ev): -42.7028 -42.7028 -38.9053 -38.9053 -21.6770 -21.6770 -21.1852 -21.1852 -21.1537 -21.1537 -5.2157 -5.2157 -5.1064 -5.1064 2.7757 2.7757 2.9150 2.9150 4.2351 4.2351 4.3296 4.3296 4.4989 4.4989 5.4259 5.4259 8.7883 8.7883 8.9007 8.9007 9.8922 9.8922 10.4005 10.4005 k = 0.6971-0.1533-0.4990 ( 8564 PWs) bands (ev): -42.7030 -42.7030 -38.9053 -38.9053 -21.6759 -21.6759 -21.1840 -21.1840 -21.1527 -21.1527 -5.2446 -5.2446 -5.1169 -5.1169 2.7892 2.7892 2.9651 2.9651 4.2558 4.2558 4.3815 4.3815 4.4874 4.4874 5.4438 5.4438 8.7870 8.7870 8.8856 8.8856 9.8994 9.8994 10.3898 10.3898 k = 0.6913-0.1445-0.4816 ( 8568 PWs) bands (ev): -42.7033 -42.7033 -38.9053 -38.9053 -21.6748 -21.6748 -21.1827 -21.1827 -21.1516 -21.1516 -5.2743 -5.2743 -5.1274 -5.1274 2.8050 2.8050 3.0177 3.0177 4.2704 4.2704 4.4347 4.4347 4.4805 4.4805 5.4597 5.4597 8.7866 8.7866 8.8724 8.8724 9.9055 9.9055 10.3806 10.3806 k = 0.6855-0.1356-0.4643 ( 8554 PWs) bands (ev): -42.7036 -42.7036 -38.9054 -38.9054 -21.6736 -21.6736 -21.1815 -21.1815 -21.1505 -21.1505 -5.3046 -5.3046 -5.1380 -5.1380 2.8231 2.8231 3.0722 3.0722 4.2786 4.2786 4.4752 4.4752 4.4929 4.4929 5.4735 5.4735 8.7870 8.7870 8.8613 8.8613 9.9099 9.9099 10.3735 10.3735 k = 0.6797-0.1267-0.4469 ( 8556 PWs) bands (ev): -42.7039 -42.7039 -38.9054 -38.9054 -21.6724 -21.6724 -21.1802 -21.1802 -21.1493 -21.1493 -5.3354 -5.3354 -5.1486 -5.1486 2.8436 2.8436 3.1276 3.1276 4.2814 4.2814 4.4800 4.4800 4.5474 4.5474 5.4852 5.4852 8.7883 8.7883 8.8522 8.8522 9.9121 9.9121 10.3689 10.3689 k = 0.6739-0.1178-0.4296 ( 8558 PWs) bands (ev): -42.7042 -42.7042 -38.9055 -38.9055 -21.6713 -21.6713 -21.1788 -21.1788 -21.1481 -21.1481 -5.3666 -5.3666 -5.1593 -5.1593 2.8664 2.8664 3.1832 3.1832 4.2808 4.2808 4.4872 4.4872 4.6045 4.6045 5.4946 5.4946 8.7902 8.7902 8.8449 8.8449 9.9114 9.9114 10.3674 10.3674 k = 0.6681-0.1089-0.4122 ( 8554 PWs) bands (ev): -42.7045 -42.7045 -38.9055 -38.9055 -21.6701 -21.6701 -21.1775 -21.1775 -21.1469 -21.1469 -5.3981 -5.3981 -5.1699 -5.1699 2.8916 2.8916 3.2378 3.2378 4.2794 4.2794 4.4967 4.4967 4.6625 4.6625 5.5018 5.5018 8.7928 8.7928 8.8394 8.8394 9.9072 9.9072 10.3693 10.3693 k = 0.6623-0.1000-0.3949 ( 8546 PWs) bands (ev): -42.7048 -42.7048 -38.9055 -38.9055 -21.6688 -21.6688 -21.1762 -21.1762 -21.1456 -21.1456 -5.4297 -5.4297 -5.1805 -5.1805 2.9191 2.9191 3.2900 3.2900 4.2799 4.2799 4.5076 4.5076 4.7210 4.7210 5.5069 5.5069 8.7959 8.7959 8.8354 8.8354 9.8994 9.8994 10.3748 10.3748 k = 0.6565-0.0912-0.3775 ( 8542 PWs) bands (ev): -42.7051 -42.7051 -38.9056 -38.9056 -21.6676 -21.6676 -21.1750 -21.1750 -21.1442 -21.1442 -5.4614 -5.4614 -5.1910 -5.1910 2.9490 2.9490 3.3383 3.3383 4.2846 4.2846 4.5190 4.5190 4.7796 4.7796 5.5099 5.5099 8.7995 8.7995 8.8328 8.8328 9.8878 9.8878 10.3838 10.3838 k = 0.6507-0.0823-0.3602 ( 8550 PWs) bands (ev): -42.7054 -42.7054 -38.9056 -38.9056 -21.6664 -21.6664 -21.1737 -21.1737 -21.1428 -21.1428 -5.4930 -5.4930 -5.2015 -5.2015 2.9811 2.9811 3.3812 3.3812 4.2955 4.2955 4.5306 4.5306 4.8378 4.8378 5.5112 5.5112 8.8033 8.8033 8.8312 8.8312 9.8725 9.8725 10.3961 10.3961 k = 0.6449-0.0734-0.3428 ( 8554 PWs) bands (ev): -42.7057 -42.7057 -38.9057 -38.9057 -21.6652 -21.6652 -21.1725 -21.1725 -21.1413 -21.1413 -5.5243 -5.5243 -5.2118 -5.2118 3.0154 3.0154 3.4171 3.4171 4.3139 4.3139 4.5428 4.5428 4.8951 4.8951 5.5111 5.5111 8.8073 8.8073 8.8305 8.8305 9.8539 9.8539 10.4079 10.4079 k = 0.6391-0.0645-0.3255 ( 8550 PWs) bands (ev): -42.7060 -42.7060 -38.9057 -38.9057 -21.6640 -21.6640 -21.1714 -21.1714 -21.1398 -21.1398 -5.5554 -5.5554 -5.2219 -5.2219 3.0519 3.0519 3.4451 3.4451 4.3400 4.3400 4.5561 4.5561 4.9506 4.9506 5.5102 5.5102 8.8111 8.8111 8.8302 8.8302 9.8322 9.8322 10.3792 10.3792 k = 0.6333-0.0556-0.3081 ( 8544 PWs) bands (ev): -42.7063 -42.7063 -38.9057 -38.9057 -21.6628 -21.6628 -21.1703 -21.1703 -21.1383 -21.1383 -5.5860 -5.5860 -5.2319 -5.2319 3.0906 3.0906 3.4646 3.4646 4.3727 4.3727 4.5725 4.5725 5.0032 5.0032 5.5095 5.5095 8.8147 8.8147 8.8301 8.8301 9.8078 9.8078 10.3538 10.3538 k = 0.6275-0.0467-0.2908 ( 8540 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6617 -21.6617 -21.1693 -21.1693 -21.1366 -21.1366 -5.6161 -5.6161 -5.2417 -5.2417 3.1314 3.1314 3.4759 3.4759 4.4085 4.4085 4.5952 4.5952 5.0513 5.0513 5.5103 5.5103 8.8176 8.8176 8.8300 8.8300 9.7809 9.7809 10.3325 10.3325 k = 0.6218-0.0379-0.2734 ( 8542 PWs) bands (ev): -42.7069 -42.7069 -38.9058 -38.9058 -21.6605 -21.6605 -21.1683 -21.1683 -21.1350 -21.1350 -5.6455 -5.6455 -5.2512 -5.2512 3.1741 3.1741 3.4800 3.4800 4.4415 4.4415 4.6292 4.6292 5.0929 5.0929 5.5146 5.5146 8.8192 8.8192 8.8302 8.8302 9.7519 9.7519 10.3157 10.3157 k = 0.6160-0.0290-0.2561 ( 8548 PWs) bands (ev): -42.7072 -42.7072 -38.9059 -38.9059 -21.6594 -21.6594 -21.1674 -21.1674 -21.1333 -21.1333 -5.6743 -5.6743 -5.2605 -5.2605 3.2188 3.2188 3.4778 3.4778 4.4666 4.4666 4.6784 4.6784 5.1255 5.1255 5.5244 5.5244 8.8188 8.8188 8.8308 8.8308 9.7210 9.7210 10.3040 10.3040 k = 0.6102-0.0201-0.2387 ( 8560 PWs) bands (ev): -42.7075 -42.7075 -38.9059 -38.9059 -21.6583 -21.6583 -21.1666 -21.1666 -21.1316 -21.1316 -5.7022 -5.7022 -5.2696 -5.2696 3.2654 3.2654 3.4708 3.4708 4.4828 4.4828 4.7426 4.7426 5.1470 5.1470 5.5419 5.5419 8.8162 8.8162 8.8317 8.8317 9.6884 9.6884 10.2975 10.2975 k = 0.6044-0.0112-0.2214 ( 8558 PWs) bands (ev): -42.7077 -42.7077 -38.9059 -38.9059 -21.6573 -21.6573 -21.1658 -21.1658 -21.1298 -21.1298 -5.7292 -5.7292 -5.2783 -5.2783 3.3137 3.3137 3.4601 3.4601 4.4923 4.4923 4.8182 4.8182 5.1563 5.1563 5.5679 5.5679 8.8116 8.8116 8.8324 8.8324 9.6542 9.6542 10.2966 10.2966 k = 0.5986-0.0023-0.2040 ( 8552 PWs) bands (ev): -42.7080 -42.7080 -38.9060 -38.9060 -21.6563 -21.6563 -21.1651 -21.1651 -21.1281 -21.1281 -5.7553 -5.7553 -5.2866 -5.2866 3.3634 3.3634 3.4470 3.4470 4.4974 4.4974 4.9018 4.9018 5.1541 5.1541 5.6016 5.6016 8.8054 8.8054 8.8324 8.8324 9.6187 9.6187 10.3014 10.3014 k = 0.5928 0.0066-0.1867 ( 8554 PWs) bands (ev): -42.7083 -42.7083 -38.9060 -38.9060 -21.6553 -21.6553 -21.1645 -21.1645 -21.1264 -21.1264 -5.7802 -5.7802 -5.2947 -5.2947 3.4116 3.4116 3.4352 3.4352 4.4996 4.4996 4.9904 4.9904 5.1424 5.1424 5.6412 5.6412 8.7978 8.7978 8.8316 8.8316 9.5820 9.5820 10.3117 10.3117 k = 0.5870 0.0155-0.1693 ( 8562 PWs) bands (ev): -42.7085 -42.7085 -38.9061 -38.9061 -21.6544 -21.6544 -21.1639 -21.1639 -21.1247 -21.1247 -5.8040 -5.8040 -5.3023 -5.3023 3.4123 3.4123 3.4712 3.4712 4.5000 4.5000 5.0783 5.0783 5.1270 5.1270 5.6845 5.6845 8.7889 8.7889 8.8296 8.8296 9.5443 9.5443 10.3274 10.3274 k = 0.5812 0.0243-0.1520 ( 8570 PWs) bands (ev): -42.7088 -42.7088 -38.9061 -38.9061 -21.6536 -21.6536 -21.1633 -21.1633 -21.1230 -21.1230 -5.8267 -5.8267 -5.3096 -5.3096 3.3960 3.3960 3.5251 3.5251 4.4990 4.4990 5.0895 5.0895 5.1841 5.1841 5.7297 5.7297 8.7791 8.7791 8.8264 8.8264 9.5059 9.5059 10.3481 10.3481 k = 0.5754 0.0332-0.1346 ( 8568 PWs) bands (ev): -42.7090 -42.7090 -38.9061 -38.9061 -21.6528 -21.6528 -21.1629 -21.1629 -21.1214 -21.1214 -5.8480 -5.8480 -5.3165 -5.3165 3.3789 3.3789 3.5809 3.5809 4.4972 4.4972 5.0591 5.0591 5.2785 5.2785 5.7754 5.7754 8.7685 8.7685 8.8218 8.8218 9.4671 9.4671 10.3733 10.3733 k = 0.5696 0.0421-0.1173 ( 8568 PWs) bands (ev): -42.7092 -42.7092 -38.9062 -38.9062 -21.6520 -21.6520 -21.1624 -21.1624 -21.1199 -21.1199 -5.8680 -5.8680 -5.3229 -5.3229 3.3620 3.3620 3.6380 3.6380 4.4947 4.4947 5.0231 5.0231 5.3743 5.3743 5.8206 5.8206 8.7576 8.7576 8.8157 8.8157 9.4283 9.4283 10.4026 10.4026 k = 0.5638 0.0510-0.0999 ( 8572 PWs) bands (ev): -42.7094 -42.7094 -38.9062 -38.9062 -21.6513 -21.6513 -21.1620 -21.1620 -21.1184 -21.1184 -5.8866 -5.8866 -5.3289 -5.3289 3.3455 3.3455 3.6963 3.6963 4.4918 4.4918 4.9832 4.9832 5.4692 5.4692 5.8643 5.8643 8.7467 8.7467 8.8078 8.8078 9.3899 9.3899 10.4353 10.4353 k = 0.5580 0.0599-0.0826 ( 8576 PWs) bands (ev): -42.7096 -42.7096 -38.9062 -38.9062 -21.6507 -21.6507 -21.1617 -21.1617 -21.1170 -21.1170 -5.9037 -5.9037 -5.3344 -5.3344 3.3299 3.3299 3.7554 3.7554 4.4887 4.4887 4.9401 4.9401 5.5619 5.5619 5.9060 5.9060 8.7360 8.7360 8.7983 8.7983 9.3527 9.3527 10.4707 10.4707 k = 0.5522 0.0688-0.0652 ( 8584 PWs) bands (ev): -42.7097 -42.7097 -38.9062 -38.9062 -21.6501 -21.6501 -21.1614 -21.1614 -21.1158 -21.1158 -5.9194 -5.9194 -5.3394 -5.3394 3.3152 3.3152 3.8153 3.8153 4.4855 4.4855 4.8943 4.8943 5.6514 5.6514 5.9452 5.9452 8.7258 8.7258 8.7869 8.7869 9.3171 9.3171 10.5080 10.5080 k = 0.5464 0.0776-0.0479 ( 8576 PWs) bands (ev): -42.7099 -42.7099 -38.9063 -38.9063 -21.6496 -21.6496 -21.1611 -21.1611 -21.1146 -21.1146 -5.9335 -5.9335 -5.3439 -5.3439 3.3016 3.3016 3.8758 3.8758 4.4823 4.4823 4.8461 4.8461 5.7364 5.7364 5.9815 5.9815 8.7163 8.7163 8.7737 8.7737 9.2839 9.2839 10.5463 10.5463 k = 0.5406 0.0865-0.0305 ( 8578 PWs) bands (ev): -42.7100 -42.7100 -38.9063 -38.9063 -21.6491 -21.6491 -21.1609 -21.1609 -21.1135 -21.1135 -5.9461 -5.9461 -5.3480 -5.3480 3.2894 3.2894 3.9367 3.9367 4.4792 4.4792 4.7960 4.7960 5.8154 5.8154 6.0147 6.0148 8.7077 8.7077 8.7591 8.7591 9.2536 9.2536 10.5847 10.5847 k = 0.5348 0.0954-0.0132 ( 8574 PWs) bands (ev): -42.7101 -42.7101 -38.9063 -38.9063 -21.6487 -21.6487 -21.1607 -21.1607 -21.1126 -21.1126 -5.9570 -5.9570 -5.3515 -5.3515 3.2786 3.2786 3.9977 3.9977 4.4764 4.4764 4.7442 4.7442 5.8872 5.8872 6.0447 6.0447 8.7001 8.7001 8.7434 8.7434 9.2270 9.2270 10.6219 10.6219 k = 0.5290 0.1043 0.0042 ( 8570 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6483 -21.6483 -21.1605 -21.1605 -21.1118 -21.1118 -5.9664 -5.9664 -5.3545 -5.3545 3.2693 3.2693 4.0584 4.0584 4.4737 4.4737 4.6912 4.6912 5.9500 5.9500 6.0716 6.0716 8.6936 8.6936 8.7275 8.7275 9.2042 9.2042 10.6569 10.6569 k = 0.5232 0.1132 0.0215 ( 8570 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6481 -21.6481 -21.1604 -21.1604 -21.1111 -21.1111 -5.9740 -5.9740 -5.3570 -5.3570 3.2616 3.2616 4.1185 4.1185 4.4713 4.4713 4.6377 4.6377 6.0019 6.0019 6.0956 6.0956 8.6883 8.6883 8.7122 8.7122 9.1856 9.1856 10.6881 10.6881 k = 0.5174 0.1221 0.0389 ( 8562 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6478 -21.6478 -21.1603 -21.1603 -21.1106 -21.1106 -5.9800 -5.9800 -5.3589 -5.3589 3.2556 3.2556 4.1768 4.1768 4.4689 4.4689 4.5848 4.5848 6.0413 6.0413 6.1171 6.1171 8.6841 8.6841 8.6986 8.6986 9.1713 9.1713 10.7142 10.7142 k = 0.5116 0.1309 0.0562 ( 8566 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6477 -21.6477 -21.1602 -21.1602 -21.1102 -21.1102 -5.9843 -5.9843 -5.3602 -5.3602 3.2512 3.2512 4.2316 4.2316 4.4657 4.4657 4.5354 4.5354 6.0676 6.0676 6.1353 6.1353 8.6811 8.6811 8.6880 8.6880 9.1611 9.1611 10.7335 10.7335 k = 0.5058 0.1398 0.0736 ( 8564 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6476 -21.6476 -21.1602 -21.1602 -21.1100 -21.1100 -5.9868 -5.9868 -5.3611 -5.3611 3.2486 3.2486 4.2770 4.2770 4.4584 4.4584 4.4986 4.4986 6.0821 6.0821 6.1479 6.1479 8.6791 8.6791 8.6814 8.6814 9.1551 9.1551 10.7439 10.7439 k = 0.5000 0.1487 0.0909 ( 8552 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -5.9877 -5.9877 -5.3614 -5.3614 3.2477 3.2477 4.2972 4.2972 4.4500 4.4500 4.4872 4.4872 6.0867 6.0867 6.1525 6.1525 8.6780 8.6780 8.6796 8.6796 9.1531 9.1531 10.7465 10.7465 k = 0.5000 0.1487 0.0909 ( 8552 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -5.9877 -5.9877 -5.3614 -5.3614 3.2477 3.2477 4.2972 4.2972 4.4500 4.4500 4.4872 4.4872 6.0867 6.0867 6.1525 6.1525 8.6780 8.6780 8.6796 8.6796 9.1531 9.1531 10.7465 10.7465 k = 0.4808 0.1430 0.0874 ( 8570 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -5.9889 -5.9889 -5.3598 -5.3598 3.2377 3.2377 4.3090 4.3090 4.4498 4.4498 4.4870 4.4870 6.0871 6.0871 6.1529 6.1529 8.6780 8.6780 8.6796 8.6796 9.1533 9.1533 10.7466 10.7466 k = 0.4615 0.1373 0.0839 ( 8570 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -5.9925 -5.9925 -5.3551 -5.3551 3.2087 3.2087 4.3429 4.3429 4.4493 4.4493 4.4864 4.4864 6.0883 6.0883 6.1540 6.1540 8.6780 8.6780 8.6796 8.6796 9.1538 9.1538 10.7467 10.7467 k = 0.4423 0.1316 0.0804 ( 8588 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -5.9983 -5.9983 -5.3476 -5.3476 3.1644 3.1644 4.3954 4.3954 4.4486 4.4486 4.4854 4.4854 6.0902 6.0902 6.1560 6.1560 8.6780 8.6780 8.6796 8.6796 9.1547 9.1547 10.7468 10.7468 k = 0.4231 0.1258 0.0769 ( 8585 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -6.0061 -6.0061 -5.3374 -5.3374 3.1086 3.1086 4.4449 4.4449 4.4653 4.4653 4.4841 4.4841 6.0929 6.0929 6.1587 6.1587 8.6781 8.6781 8.6796 8.6796 9.1558 9.1558 10.7470 10.7470 k = 0.4038 0.1201 0.0734 ( 8591 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -6.0156 -6.0156 -5.3248 -5.3248 3.0451 3.0451 4.4446 4.4446 4.4824 4.4824 4.5424 4.5424 6.0963 6.0963 6.1620 6.1620 8.6781 8.6781 8.6796 8.6796 9.1572 9.1572 10.7474 10.7474 k = 0.3846 0.1144 0.0699 ( 8585 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.0265 -6.0265 -5.3102 -5.3102 2.9768 2.9768 4.4428 4.4428 4.4805 4.4805 4.6286 4.6286 6.1004 6.1004 6.1661 6.1661 8.6781 8.6781 8.6795 8.6795 9.1586 9.1586 10.7479 10.7479 k = 0.3654 0.1087 0.0664 ( 8573 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.0385 -6.0385 -5.2940 -5.2940 2.9058 2.9058 4.4406 4.4406 4.4782 4.4782 4.7206 4.7206 6.1051 6.1051 6.1707 6.1707 8.6780 8.6780 8.6794 8.6794 9.1600 9.1600 10.7485 10.7485 k = 0.3462 0.1030 0.0630 ( 8557 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.0513 -6.0513 -5.2764 -5.2764 2.8340 2.8340 4.4381 4.4381 4.4757 4.4757 4.8163 4.8163 6.1103 6.1103 6.1758 6.1758 8.6779 8.6779 8.6792 8.6792 9.1612 9.1612 10.7494 10.7494 k = 0.3269 0.0972 0.0595 ( 8575 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.0646 -6.0646 -5.2580 -5.2580 2.7624 2.7624 4.4354 4.4354 4.4730 4.4730 4.9145 4.9145 6.1159 6.1159 6.1814 6.1814 8.6778 8.6778 8.6790 8.6790 9.1621 9.1621 10.7504 10.7504 k = 0.3077 0.0915 0.0560 ( 8596 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.0782 -6.0782 -5.2389 -5.2389 2.6920 2.6920 4.4325 4.4325 4.4701 4.4701 5.0140 5.0140 6.1220 6.1220 6.1874 6.1874 8.6776 8.6776 8.6787 8.6787 9.1625 9.1625 10.7517 10.7517 k = 0.2885 0.0858 0.0525 ( 8599 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.0918 -6.0918 -5.2195 -5.2195 2.6235 2.6235 4.4295 4.4295 4.4671 4.4671 5.1137 5.1137 6.1283 6.1283 6.1936 6.1936 8.6773 8.6773 8.6783 8.6783 9.1623 9.1623 10.7533 10.7533 k = 0.2692 0.0801 0.0490 ( 8605 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1053 -6.1053 -5.2000 -5.2000 2.5575 2.5575 4.4264 4.4264 4.4641 4.4641 5.2128 5.2128 6.1349 6.1349 6.2000 6.2000 8.6769 8.6769 8.6779 8.6779 9.1612 9.1612 10.7551 10.7551 k = 0.2500 0.0744 0.0455 ( 8599 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1184 -6.1184 -5.1808 -5.1808 2.4944 2.4944 4.4233 4.4233 4.4610 4.4610 5.3105 5.3105 6.1416 6.1416 6.2066 6.2066 8.6765 8.6765 8.6773 8.6773 9.1592 9.1592 10.7572 10.7572 k = 0.2308 0.0686 0.0420 ( 8593 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1310 -6.1310 -5.1620 -5.1620 2.4347 2.4347 4.4202 4.4202 4.4579 4.4579 5.4059 5.4059 6.1484 6.1484 6.2131 6.2131 8.6760 8.6760 8.6767 8.6767 9.1562 9.1562 10.7594 10.7594 k = 0.2115 0.0629 0.0385 ( 8581 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1430 -6.1430 -5.1439 -5.1439 2.3787 2.3787 4.4172 4.4172 4.4549 4.4549 5.4983 5.4983 6.1551 6.1551 6.2195 6.2195 8.6754 8.6754 8.6761 8.6761 9.1520 9.1520 10.7619 10.7619 k = 0.1923 0.0572 0.0350 ( 8590 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1543 -6.1543 -5.1267 -5.1267 2.3267 2.3267 4.4143 4.4143 4.4520 4.4520 5.5868 5.5868 6.1618 6.1618 6.2257 6.2257 8.6748 8.6748 8.6753 8.6753 9.1466 9.1466 10.7645 10.7645 k = 0.1731 0.0515 0.0315 ( 8572 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1648 -6.1648 -5.1105 -5.1105 2.2789 2.2789 4.4115 4.4115 4.4492 4.4492 5.6705 5.6705 6.1683 6.1683 6.2317 6.2317 8.6741 8.6741 8.6746 8.6746 9.1402 9.1402 10.7672 10.7672 k = 0.1538 0.0458 0.0280 ( 8572 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1743 -6.1743 -5.0956 -5.0956 2.2355 2.2355 4.4089 4.4089 4.4466 4.4466 5.7485 5.7485 6.1746 6.1746 6.2373 6.2373 8.6734 8.6734 8.6738 8.6738 9.1329 9.1329 10.7699 10.7699 k = 0.1346 0.0400 0.0245 ( 8590 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1829 -6.1829 -5.0821 -5.0821 2.1968 2.1968 4.4065 4.4065 4.4443 4.4443 5.8200 5.8200 6.1806 6.1806 6.2424 6.2424 8.6727 8.6727 8.6731 8.6731 9.1249 9.1249 10.7725 10.7725 k = 0.1154 0.0343 0.0210 ( 8587 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1905 -6.1905 -5.0700 -5.0700 2.1629 2.1629 4.4044 4.4044 4.4421 4.4421 5.8839 5.8839 6.1864 6.1864 6.2471 6.2471 8.6721 8.6721 8.6723 8.6723 9.1166 9.1166 10.7750 10.7751 k = 0.0962 0.0286 0.0175 ( 8587 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.1970 -6.1970 -5.0597 -5.0597 2.1340 2.1340 4.4025 4.4025 4.4403 4.4403 5.9394 5.9394 6.1920 6.1920 6.2511 6.2511 8.6715 8.6715 8.6717 8.6717 9.1084 9.1084 10.7773 10.7773 k = 0.0769 0.0229 0.0140 ( 8584 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.2023 -6.2023 -5.0510 -5.0510 2.1102 2.1102 4.4010 4.4010 4.4388 4.4388 5.9855 5.9855 6.1972 6.1972 6.2545 6.2545 8.6710 8.6710 8.6711 8.6711 9.1008 9.1008 10.7793 10.7793 k = 0.0577 0.0172 0.0105 ( 8584 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.2065 -6.2065 -5.0442 -5.0442 2.0915 2.0915 4.3997 4.3997 4.4375 4.4375 6.0216 6.0216 6.2020 6.2020 6.2572 6.2572 8.6705 8.6705 8.6706 8.6706 9.0943 9.0943 10.7810 10.7810 k = 0.0385 0.0114 0.0070 ( 8584 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.2095 -6.2095 -5.0393 -5.0393 2.0781 2.0781 4.3989 4.3989 4.4367 4.4367 6.0473 6.0473 6.2061 6.2061 6.2591 6.2591 8.6702 8.6702 8.6703 8.6703 9.0892 9.0892 10.7822 10.7822 k = 0.0192 0.0057 0.0035 ( 8569 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.2113 -6.2113 -5.0364 -5.0364 2.0701 2.0701 4.3983 4.3983 4.4361 4.4361 6.0625 6.0625 6.2089 6.2089 6.2603 6.2603 8.6700 8.6700 8.6700 8.6700 9.0860 9.0860 10.7829 10.7829 k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.2119 -6.2119 -5.0354 -5.0354 2.0674 2.0674 4.3981 4.3981 4.4360 4.4360 6.0676 6.0676 6.2099 6.2099 6.2607 6.2607 8.6699 8.6699 8.6700 8.6700 9.0849 9.0849 10.7832 10.7832 k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1099 -21.1099 -6.2119 -6.2119 -5.0354 -5.0354 2.0674 2.0674 4.3981 4.3981 4.4360 4.4360 6.0676 6.0676 6.2099 6.2099 6.2607 6.2607 8.6699 8.6699 8.6700 8.6700 9.0849 9.0849 10.7832 10.7832 k = 0.0058-0.0089-0.0174 ( 8563 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1601 -21.1601 -21.1100 -21.1100 -6.2110 -6.2110 -5.0352 -5.0352 2.0685 2.0685 4.3966 4.3966 4.4345 4.4345 6.0681 6.0681 6.2063 6.2063 6.2565 6.2565 8.6709 8.6709 8.6724 8.6724 9.0857 9.0857 10.7758 10.7758 k = 0.0116-0.0178-0.0348 ( 8563 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6476 -21.6476 -21.1601 -21.1601 -21.1102 -21.1102 -6.2084 -6.2084 -5.0347 -5.0347 2.0719 2.0719 4.3911 4.3911 4.4309 4.4309 6.0692 6.0692 6.1947 6.1947 6.2450 6.2450 8.6737 8.6737 8.6795 8.6795 9.0878 9.0878 10.7484 10.7484 k = 0.0175-0.0268-0.0523 ( 8569 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6478 -21.6478 -21.1602 -21.1602 -21.1106 -21.1106 -6.2040 -6.2040 -5.0340 -5.0340 2.0774 2.0774 4.3801 4.3801 4.4272 4.4272 6.0693 6.0693 6.1740 6.1740 6.2293 6.2293 8.6785 8.6785 8.6908 8.6908 9.0916 9.0916 10.7060 10.7060 k = 0.0233-0.0357-0.0697 ( 8573 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6480 -21.6480 -21.1603 -21.1603 -21.1111 -21.1111 -6.1979 -6.1979 -5.0329 -5.0329 2.0852 2.0852 4.3625 4.3625 4.4246 4.4246 6.0633 6.0633 6.1465 6.1465 6.2124 6.2124 8.6851 8.6851 8.7057 8.7057 9.0970 9.0970 10.6557 10.6557 k = 0.0291-0.0446-0.0871 ( 8567 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6483 -21.6483 -21.1604 -21.1604 -21.1118 -21.1118 -6.1900 -6.1900 -5.0315 -5.0315 2.0952 2.0952 4.3386 4.3386 4.4233 4.4233 6.0401 6.0401 6.1223 6.1223 6.1960 6.1960 8.6935 8.6935 8.7234 8.7234 9.1043 9.1043 10.6023 10.6023 k = 0.0349-0.0535-0.1045 ( 8565 PWs) bands (ev): -42.7101 -42.7101 -38.9063 -38.9063 -21.6486 -21.6486 -21.1606 -21.1606 -21.1126 -21.1126 -6.1804 -6.1804 -5.0298 -5.0298 2.1074 2.1074 4.3094 4.3094 4.4228 4.4228 5.9928 5.9928 6.1067 6.1067 6.1821 6.1821 8.7038 8.7038 8.7427 8.7427 9.1136 9.1136 10.5491 10.5491 k = 0.0407-0.0624-0.1219 ( 8569 PWs) bands (ev): -42.7100 -42.7100 -38.9063 -38.9063 -21.6490 -21.6490 -21.1608 -21.1608 -21.1136 -21.1136 -6.1692 -6.1692 -5.0278 -5.0278 2.1217 2.1217 4.2759 4.2759 4.4226 4.4226 5.9289 5.9289 6.0900 6.0900 6.1734 6.1734 8.7159 8.7159 8.7629 8.7629 9.1252 9.1252 10.4981 10.4981 k = 0.0466-0.0714-0.1394 ( 8571 PWs) bands (ev): -42.7099 -42.7099 -38.9063 -38.9063 -21.6495 -21.6495 -21.1610 -21.1610 -21.1146 -21.1146 -6.1562 -6.1562 -5.0256 -5.0256 2.1382 2.1382 4.2388 4.2388 4.4225 4.4225 5.8547 5.8547 6.0664 6.0664 6.1701 6.1701 8.7298 8.7298 8.7830 8.7830 9.1393 9.1393 10.4510 10.4510 k = 0.0524-0.0803-0.1568 ( 8565 PWs) bands (ev): -42.7097 -42.7097 -38.9062 -38.9062 -21.6501 -21.6501 -21.1613 -21.1613 -21.1158 -21.1158 -6.1417 -6.1417 -5.0230 -5.0230 2.1568 2.1568 4.1988 4.1988 4.4222 4.4222 5.7730 5.7730 6.0363 6.0363 6.1695 6.1695 8.7453 8.7453 8.8022 8.8022 9.1562 9.1562 10.4090 10.4090 k = 0.0582-0.0892-0.1742 ( 8561 PWs) bands (ev): -42.7096 -42.7096 -38.9062 -38.9062 -21.6506 -21.6506 -21.1616 -21.1616 -21.1171 -21.1171 -6.1255 -6.1255 -5.0203 -5.0203 2.1775 2.1775 4.1565 4.1565 4.4216 4.4216 5.6858 5.6858 6.0010 6.0010 6.1689 6.1689 8.7625 8.7625 8.8200 8.8200 9.1758 9.1758 10.3728 10.3728 k = 0.0640-0.0981-0.1916 ( 8561 PWs) bands (ev): -42.7094 -42.7094 -38.9062 -38.9062 -21.6513 -21.6513 -21.1620 -21.1620 -21.1185 -21.1185 -6.1078 -6.1078 -5.0173 -5.0173 2.2002 2.2002 4.1124 4.1124 4.4203 4.4203 5.5943 5.5943 5.9618 5.9618 6.1664 6.1664 8.7811 8.7811 8.8360 8.8360 9.1982 9.1982 10.3433 10.3433 k = 0.0699-0.1070-0.2091 ( 8571 PWs) bands (ev): -42.7092 -42.7092 -38.9062 -38.9062 -21.6520 -21.6520 -21.1624 -21.1624 -21.1200 -21.1200 -6.0885 -6.0885 -5.0140 -5.0140 2.2250 2.2250 4.0670 4.0670 4.4182 4.4182 5.4997 5.4997 5.9193 5.9193 6.1611 6.1611 8.8011 8.8011 8.8500 8.8500 9.2233 9.2233 10.3208 10.3208 k = 0.0757-0.1160-0.2265 ( 8571 PWs) bands (ev): -42.7090 -42.7090 -38.9061 -38.9061 -21.6528 -21.6528 -21.1628 -21.1628 -21.1215 -21.1215 -6.0678 -6.0678 -5.0106 -5.0106 2.2518 2.2518 4.0207 4.0207 4.4150 4.4150 5.4030 5.4030 5.8740 5.8740 6.1522 6.1522 8.8223 8.8223 8.8620 8.8620 9.2508 9.2508 10.3058 10.3058 k = 0.0815-0.1249-0.2439 ( 8577 PWs) bands (ev): -42.7087 -42.7087 -38.9061 -38.9061 -21.6536 -21.6536 -21.1633 -21.1633 -21.1231 -21.1231 -6.0457 -6.0457 -5.0069 -5.0069 2.2804 2.2804 3.9740 3.9740 4.4102 4.4102 5.3052 5.3052 5.8263 5.8263 6.1391 6.1391 8.8444 8.8444 8.8723 8.8723 9.2804 9.2804 10.2985 10.2985 k = 0.0873-0.1338-0.2613 ( 8575 PWs) bands (ev): -42.7085 -42.7085 -38.9061 -38.9061 -21.6544 -21.6544 -21.1638 -21.1638 -21.1248 -21.1248 -6.0222 -6.0222 -5.0031 -5.0031 2.3110 2.3110 3.9272 3.9272 4.4033 4.4033 5.2074 5.2074 5.7764 5.7764 6.1218 6.1218 8.8669 8.8669 8.8815 8.8815 9.3119 9.3119 10.2990 10.2990 k = 0.0931-0.1427-0.2787 ( 8573 PWs) bands (ev): -42.7083 -42.7083 -38.9060 -38.9060 -21.6554 -21.6554 -21.1644 -21.1644 -21.1265 -21.1265 -5.9973 -5.9973 -4.9992 -4.9992 2.3434 2.3434 3.8805 3.8805 4.3938 4.3938 5.1105 5.1105 5.7247 5.7247 6.0999 6.0999 8.8847 8.8847 8.8946 8.8946 9.3449 9.3449 10.3073 10.3073 k = 0.0990-0.1516-0.2962 ( 8569 PWs) bands (ev): -42.7080 -42.7080 -38.9060 -38.9060 -21.6563 -21.6563 -21.1651 -21.1651 -21.1282 -21.1282 -5.9713 -5.9713 -4.9950 -4.9950 2.3776 2.3776 3.8343 3.8343 4.3807 4.3807 5.0159 5.0159 5.6715 5.6715 6.0736 6.0736 8.8922 8.8922 8.9172 8.9172 9.3791 9.3791 10.3234 10.3234 k = 0.1048-0.1606-0.3136 ( 8573 PWs) bands (ev): -42.7077 -42.7077 -38.9060 -38.9060 -21.6573 -21.6573 -21.1658 -21.1658 -21.1300 -21.1300 -5.9440 -5.9440 -4.9908 -4.9908 2.4134 2.4134 3.7888 3.7888 4.3628 4.3628 4.9251 4.9251 5.6170 5.6170 6.0429 6.0429 8.8973 8.8973 8.9415 8.9415 9.4143 9.4143 10.3470 10.3470 k = 0.1106-0.1695-0.3310 ( 8569 PWs) bands (ev): -42.7074 -42.7074 -38.9059 -38.9059 -21.6584 -21.6584 -21.1666 -21.1666 -21.1317 -21.1317 -5.9156 -5.9156 -4.9865 -4.9865 2.4509 2.4509 3.7441 3.7441 4.3384 4.3384 4.8400 4.8400 5.5615 5.5615 6.0080 6.0080 8.9015 8.9015 8.9661 8.9661 9.4501 9.4501 10.3306 10.3306 k = 0.1164-0.1784-0.3484 ( 8571 PWs) bands (ev): -42.7072 -42.7072 -38.9059 -38.9059 -21.6595 -21.6595 -21.1674 -21.1674 -21.1334 -21.1334 -5.8862 -5.8862 -4.9821 -4.9821 2.4900 2.4900 3.7006 3.7006 4.3058 4.3058 4.7627 4.7627 5.5051 5.5051 5.9693 5.9693 8.9051 8.9051 8.9908 8.9908 9.4865 9.4865 10.2956 10.2956 k = 0.1222-0.1873-0.3658 ( 8575 PWs) bands (ev): -42.7069 -42.7069 -38.9058 -38.9058 -21.6606 -21.6606 -21.1683 -21.1683 -21.1351 -21.1351 -5.8558 -5.8558 -4.9777 -4.9777 2.5305 2.5305 3.6582 3.6582 4.2632 4.2632 4.6952 4.6952 5.4482 5.4482 5.9270 5.9270 8.9083 8.9083 9.0154 9.0154 9.5230 9.5230 10.2616 10.2616 k = 0.1281-0.1962-0.3833 ( 8575 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6617 -21.6617 -21.1693 -21.1693 -21.1368 -21.1368 -5.8245 -5.8245 -4.9733 -4.9733 2.5725 2.5725 3.6172 3.6172 4.2098 4.2098 4.6384 4.6384 5.3909 5.3909 5.8814 5.8814 8.9113 8.9113 9.0397 9.0397 9.5596 9.5596 10.2289 10.2289 k = 0.1339-0.2052-0.4007 ( 8577 PWs) bands (ev): -42.7063 -42.7063 -38.9058 -38.9058 -21.6629 -21.6629 -21.1703 -21.1703 -21.1384 -21.1384 -5.7925 -5.7925 -4.9688 -4.9688 2.6156 2.6156 3.5777 3.5777 4.1464 4.1464 4.5917 4.5917 5.3334 5.3334 5.8331 5.8331 8.9143 8.9143 9.0638 9.0638 9.5958 9.5958 10.1978 10.1978 k = 0.1397-0.2141-0.4181 ( 8567 PWs) bands (ev): -42.7060 -42.7060 -38.9057 -38.9057 -21.6641 -21.6641 -21.1714 -21.1714 -21.1400 -21.1400 -5.7597 -5.7597 -4.9644 -4.9644 2.6600 2.6600 3.5398 3.5398 4.0753 4.0753 4.5531 4.5531 5.2758 5.2758 5.7823 5.7823 8.9174 8.9174 9.0875 9.0875 9.6314 9.6314 10.1688 10.1688 k = 0.1455-0.2230-0.4355 ( 8567 PWs) bands (ev): -42.7057 -42.7057 -38.9057 -38.9057 -21.6653 -21.6653 -21.1726 -21.1726 -21.1415 -21.1415 -5.7263 -5.7263 -4.9600 -4.9600 2.7053 2.7053 3.5036 3.5036 3.9990 3.9990 4.5202 4.5202 5.2185 5.2185 5.7295 5.7295 8.9208 8.9208 9.1108 9.1108 9.6659 9.6659 10.1421 10.1421 k = 0.1514-0.2319-0.4530 ( 8575 PWs) bands (ev): -42.7054 -42.7054 -38.9056 -38.9056 -21.6665 -21.6665 -21.1738 -21.1738 -21.1429 -21.1429 -5.6924 -5.6924 -4.9557 -4.9557 2.7516 2.7516 3.4690 3.4690 3.9199 3.9199 4.4908 4.4908 5.1614 5.1614 5.6750 5.6750 8.9246 8.9246 9.1338 9.1338 9.6988 9.6988 10.1183 10.1183 k = 0.1572-0.2408-0.4704 ( 8575 PWs) bands (ev): -42.7050 -42.7050 -38.9056 -38.9056 -21.6677 -21.6677 -21.1751 -21.1751 -21.1443 -21.1443 -5.6581 -5.6581 -4.9514 -4.9514 2.7985 2.7985 3.4363 3.4363 3.8398 3.8398 4.4633 4.4633 5.1047 5.1047 5.6193 5.6193 8.9289 8.9289 9.1563 9.1563 9.7294 9.7294 10.0980 10.0980 k = 0.1630-0.2498-0.4878 ( 8567 PWs) bands (ev): -42.7047 -42.7047 -38.9055 -38.9055 -21.6689 -21.6689 -21.1763 -21.1763 -21.1457 -21.1457 -5.6235 -5.6235 -4.9473 -4.9473 2.8459 2.8459 3.4054 3.4054 3.7601 3.7601 4.4367 4.4367 5.0485 5.0485 5.5628 5.5628 8.9340 8.9340 9.1784 9.1784 9.7568 9.7568 10.0819 10.0819 k = 0.1688-0.2587-0.5052 ( 8571 PWs) bands (ev): -42.7044 -42.7044 -38.9055 -38.9055 -21.6702 -21.6702 -21.1776 -21.1776 -21.1470 -21.1470 -5.5886 -5.5886 -4.9433 -4.9433 2.8935 2.8935 3.3763 3.3763 3.6819 3.6819 4.4101 4.4101 4.9930 4.9930 5.5058 5.5058 8.9398 8.9398 9.2000 9.2000 9.7801 9.7801 10.0709 10.0709 k = 0.1746-0.2676-0.5226 ( 8563 PWs) bands (ev): -42.7041 -42.7041 -38.9055 -38.9055 -21.6714 -21.6714 -21.1790 -21.1790 -21.1482 -21.1482 -5.5537 -5.5537 -4.9394 -4.9394 2.9409 2.9409 3.3491 3.3491 3.6061 3.6061 4.3832 4.3832 4.9381 4.9381 5.4487 5.4487 8.9465 8.9465 9.2212 9.2212 9.7982 9.7982 10.0656 10.0656 k = 0.1805-0.2765-0.5401 ( 8561 PWs) bands (ev): -42.7039 -42.7039 -38.9054 -38.9054 -21.6726 -21.6726 -21.1803 -21.1803 -21.1494 -21.1494 -5.5187 -5.5187 -4.9358 -4.9358 2.9875 2.9875 3.3238 3.3238 3.5335 3.5335 4.3557 4.3557 4.8840 4.8840 5.3919 5.3919 8.9542 8.9542 9.2419 9.2419 9.8106 9.8106 10.0666 10.0666 k = 0.1863-0.2855-0.5575 ( 8559 PWs) bands (ev): -42.7036 -42.7036 -38.9054 -38.9054 -21.6737 -21.6737 -21.1816 -21.1816 -21.1506 -21.1506 -5.4839 -5.4839 -4.9323 -4.9323 3.0324 3.0324 3.3003 3.3003 3.4652 3.4652 4.3276 4.3276 4.8306 4.8306 5.3357 5.3357 8.9627 8.9627 9.2622 9.2622 9.8173 9.8173 10.0734 10.0734 k = 0.1921-0.2944-0.5749 ( 8557 PWs) bands (ev): -42.7033 -42.7033 -38.9053 -38.9053 -21.6749 -21.6749 -21.1829 -21.1829 -21.1517 -21.1517 -5.4493 -5.4493 -4.9290 -4.9290 3.0740 3.0740 3.2784 3.2784 3.4031 3.4031 4.2988 4.2988 4.7780 4.7780 5.2805 5.2805 8.9723 8.9723 9.2820 9.2820 9.8195 9.8195 10.0847 10.0847 k = 0.1979-0.3033-0.5923 ( 8555 PWs) bands (ev): -42.7030 -42.7030 -38.9053 -38.9053 -21.6760 -21.6760 -21.1841 -21.1841 -21.1528 -21.1528 -5.4151 -5.4151 -4.9259 -4.9259 3.1084 3.1084 3.2581 3.2581 3.3511 3.3511 4.2695 4.2695 4.7261 4.7261 5.2268 5.2268 8.9828 8.9828 9.3012 9.3012 9.8184 9.8184 10.0989 10.0989 k = 0.2037-0.3122-0.6097 ( 8549 PWs) bands (ev): -42.7027 -42.7027 -38.9053 -38.9053 -21.6771 -21.6771 -21.1853 -21.1853 -21.1538 -21.1538 -5.3814 -5.3814 -4.9231 -4.9231 3.1273 3.1273 3.2391 3.2391 3.3173 3.3173 4.2402 4.2402 4.6750 4.6750 5.1747 5.1747 8.9942 8.9942 9.3200 9.3200 9.8154 9.8154 10.1144 10.1144 k = 0.2096-0.3211-0.6272 ( 8549 PWs) bands (ev): -42.7025 -42.7025 -38.9052 -38.9052 -21.6782 -21.6782 -21.1865 -21.1865 -21.1549 -21.1549 -5.3482 -5.3482 -4.9205 -4.9205 3.1200 3.1200 3.2227 3.2227 3.3110 3.3110 4.2112 4.2112 4.6245 4.6245 5.1247 5.1247 9.0063 9.0063 9.3383 9.3383 9.8115 9.8115 10.1299 10.1299 k = 0.2154-0.3301-0.6446 ( 8543 PWs) bands (ev): -42.7022 -42.7022 -38.9052 -38.9052 -21.6792 -21.6792 -21.1876 -21.1876 -21.1559 -21.1559 -5.3157 -5.3157 -4.9182 -4.9182 3.0905 3.0905 3.2088 3.2088 3.3274 3.3274 4.1832 4.1832 4.5747 4.5747 5.0771 5.0771 9.0191 9.0191 9.3561 9.3561 9.8075 9.8075 10.1443 10.1443 k = 0.2212-0.3390-0.6620 ( 8547 PWs) bands (ev): -42.7020 -42.7020 -38.9051 -38.9051 -21.6801 -21.6801 -21.1886 -21.1886 -21.1569 -21.1569 -5.2840 -5.2840 -4.9162 -4.9162 3.0522 3.0522 3.1964 3.1964 3.3533 3.3533 4.1571 4.1571 4.5254 4.5254 5.0323 5.0323 9.0325 9.0325 9.3733 9.3733 9.8038 9.8038 10.1571 10.1571 k = 0.2270-0.3479-0.6794 ( 8549 PWs) bands (ev): -42.7018 -42.7018 -38.9051 -38.9051 -21.6811 -21.6811 -21.1896 -21.1896 -21.1578 -21.1578 -5.2532 -5.2532 -4.9145 -4.9145 3.0128 3.0128 3.1853 3.1853 3.3802 3.3802 4.1340 4.1340 4.4767 4.4767 4.9904 4.9904 9.0462 9.0462 9.3901 9.3901 9.8007 9.8007 10.1678 10.1678 k = 0.2329-0.3568-0.6968 ( 8545 PWs) bands (ev): -42.7016 -42.7016 -38.9051 -38.9051 -21.6819 -21.6819 -21.1905 -21.1905 -21.1588 -21.1588 -5.2234 -5.2234 -4.9130 -4.9130 2.9753 2.9753 3.1756 3.1756 3.4037 3.4037 4.1152 4.1152 4.4285 4.4285 4.9518 4.9518 9.0601 9.0601 9.4064 9.4064 9.7983 9.7983 10.1763 10.1763 k = 0.2387-0.3657-0.7143 ( 8543 PWs) bands (ev): -42.7014 -42.7014 -38.9051 -38.9051 -21.6827 -21.6827 -21.1913 -21.1913 -21.1597 -21.1597 -5.1948 -5.1948 -4.9119 -4.9119 2.9412 2.9412 3.1671 3.1671 3.4211 3.4211 4.1021 4.1021 4.3809 4.3809 4.9166 4.9166 9.0740 9.0740 9.4223 9.4223 9.7963 9.7963 10.1825 10.1825 k = 0.2445-0.3747-0.7317 ( 8559 PWs) bands (ev): -42.7012 -42.7012 -38.9050 -38.9050 -21.6835 -21.6835 -21.1921 -21.1921 -21.1607 -21.1607 -5.1673 -5.1673 -4.9110 -4.9110 2.9111 2.9111 3.1598 3.1598 3.4305 3.4305 4.0959 4.0959 4.3339 4.3339 4.8850 4.8850 9.0878 9.0878 9.4376 9.4376 9.7945 9.7945 10.1870 10.1870 k = 0.2503-0.3836-0.7491 ( 8557 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6842 -21.6842 -21.1927 -21.1927 -21.1616 -21.1616 -5.1411 -5.1411 -4.9105 -4.9105 2.8854 2.8854 3.1536 3.1536 3.4309 3.4309 4.0975 4.0975 4.2877 4.2877 4.8572 4.8572 9.1012 9.1012 9.4525 9.4525 9.7924 9.7924 10.1901 10.1901 k = 0.2561-0.3925-0.7665 ( 8557 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6849 -21.6849 -21.1933 -21.1933 -21.1625 -21.1625 -5.1163 -5.1163 -4.9103 -4.9103 2.8644 2.8644 3.1483 3.1483 3.4220 3.4220 4.1067 4.1067 4.2424 4.2424 4.8331 4.8331 9.1141 9.1141 9.4670 9.4670 9.7893 9.7893 10.1929 10.1929 k = 0.2620-0.4014-0.7840 ( 8553 PWs) bands (ev): -42.7007 -42.7007 -38.9050 -38.9050 -21.6854 -21.6854 -21.1937 -21.1937 -21.1634 -21.1634 -5.0929 -5.0929 -4.9104 -4.9104 2.8481 2.8481 3.1439 3.1439 3.4042 3.4042 4.1228 4.1228 4.1985 4.1985 4.8127 4.8127 9.1263 9.1263 9.4811 9.4811 9.7844 9.7844 10.1964 10.1964 k = 0.2678-0.4103-0.8014 ( 8551 PWs) bands (ev): -42.7005 -42.7005 -38.9049 -38.9049 -21.6860 -21.6860 -21.1941 -21.1941 -21.1642 -21.1642 -5.0710 -5.0710 -4.9108 -4.9108 2.8369 2.8369 3.1400 3.1400 3.3786 3.3786 4.1391 4.1391 4.1618 4.1618 4.7961 4.7961 9.1378 9.1378 9.4947 9.4947 9.7769 9.7769 10.2018 10.2018 k = 0.2736-0.4193-0.8188 ( 8555 PWs) bands (ev): -42.7004 -42.7004 -38.9049 -38.9049 -21.6864 -21.6864 -21.1944 -21.1944 -21.1650 -21.1650 -5.0507 -5.0507 -4.9114 -4.9114 2.8306 2.8306 3.1367 3.1367 3.3465 3.3465 4.1098 4.1098 4.1768 4.1768 4.7832 4.7832 9.1484 9.1484 9.5080 9.5080 9.7659 9.7659 10.2101 10.2101 k = 0.2794-0.4282-0.8362 ( 8557 PWs) bands (ev): -42.7003 -42.7003 -38.9049 -38.9049 -21.6869 -21.6869 -21.1947 -21.1947 -21.1658 -21.1658 -5.0319 -5.0319 -4.9124 -4.9124 2.8294 2.8294 3.1335 3.1335 3.3093 3.3093 4.0705 4.0705 4.2070 4.2070 4.7738 4.7738 9.1580 9.1580 9.5208 9.5208 9.7510 9.7510 10.2222 10.2222 k = 0.2852-0.4371-0.8536 ( 8571 PWs) bands (ev): -42.7002 -42.7002 -38.9049 -38.9049 -21.6872 -21.6872 -21.1948 -21.1948 -21.1666 -21.1666 -5.0148 -5.0148 -4.9137 -4.9137 2.8333 2.8333 3.1304 3.1304 3.2682 3.2682 4.0325 4.0325 4.2402 4.2402 4.7679 4.7679 9.1664 9.1664 9.5331 9.5331 9.7321 9.7321 10.2388 10.2388 k = 0.2911-0.4460-0.8711 ( 8569 PWs) bands (ev): -42.7001 -42.7001 -38.9049 -38.9049 -21.6875 -21.6875 -21.1949 -21.1949 -21.1673 -21.1673 -4.9993 -4.9993 -4.9152 -4.9152 2.8423 2.8423 3.1270 3.1270 3.2240 3.2240 3.9968 3.9968 4.2748 4.2748 4.7652 4.7652 9.1734 9.1734 9.5450 9.5450 9.7096 9.7096 10.2601 10.2601 k = 0.2969-0.4549-0.8885 ( 8571 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6878 -21.6878 -21.1950 -21.1950 -21.1680 -21.1680 -4.9854 -4.9854 -4.9170 -4.9170 2.8563 2.8563 3.1228 3.1228 3.1779 3.1779 3.9636 3.9636 4.3102 4.3102 4.7655 4.7655 9.1786 9.1786 9.5563 9.5563 9.6843 9.6843 10.2859 10.2859 k = 0.3027-0.4639-0.9059 ( 8569 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6880 -21.6880 -21.1950 -21.1950 -21.1686 -21.1686 -4.9731 -4.9731 -4.9191 -4.9191 2.8753 2.8753 3.1150 3.1150 3.1332 3.1332 3.9334 3.9334 4.3455 4.3455 4.7688 4.7688 9.1815 9.1815 9.5670 9.5670 9.6575 9.6575 10.3159 10.3159 k = 0.3085-0.4728-0.9233 ( 8563 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6882 -21.6882 -21.1949 -21.1949 -21.1691 -21.1691 -4.9625 -4.9625 -4.9214 -4.9214 2.8989 2.8989 3.0778 3.0778 3.1159 3.1159 3.9065 3.9065 4.3804 4.3804 4.7747 4.7747 9.1814 9.1814 9.5767 9.5767 9.6309 9.6309 10.3498 10.3498 k = 0.3144-0.4817-0.9407 ( 8581 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6883 -21.6883 -21.1949 -21.1949 -21.1695 -21.1695 -4.9534 -4.9534 -4.9239 -4.9239 2.9264 2.9264 3.0298 3.0298 3.1084 3.1084 3.8833 3.8833 4.4145 4.4145 4.7831 4.7831 9.1773 9.1773 9.5835 9.5835 9.6079 9.6079 10.3870 10.3870 k = 0.3202-0.4906-0.9582 ( 8573 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6884 -21.6884 -21.1948 -21.1948 -21.1699 -21.1699 -4.9460 -4.9460 -4.9265 -4.9265 2.9496 2.9496 2.9898 2.9898 3.1003 3.1003 3.8641 3.8641 4.4474 4.4474 4.7936 4.7936 9.1681 9.1681 9.5759 9.5759 9.6016 9.6016 10.4272 10.4272 k = 0.3260-0.4995-0.9756 ( 8571 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1948 -21.1948 -21.1701 -21.1701 -4.9401 -4.9401 -4.9292 -4.9292 2.9199 2.9199 3.0067 3.0067 3.0910 3.0910 3.8490 3.8490 4.4789 4.4789 4.8060 4.8060 9.1528 9.1528 9.5601 9.5601 9.6075 9.6075 10.4700 10.4700 k = 0.3318-0.5085-0.9930 ( 8571 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1947 -21.1947 -21.1702 -21.1702 -4.9365 -4.9365 -4.9313 -4.9313 2.8713 2.8713 3.0452 3.0452 3.0820 3.0820 3.8383 3.8383 4.5088 4.5088 4.8201 4.8201 9.1306 9.1306 9.5485 9.5485 9.6141 9.6141 10.5151 10.5151 k = 0.3376-0.5174-1.0104 ( 8577 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1947 -21.1947 -21.1702 -21.1702 -4.9373 -4.9373 -4.9305 -4.9305 2.8214 2.8214 3.0605 3.0605 3.1005 3.1005 3.8319 3.8319 4.5370 4.5370 4.8354 4.8354 9.1015 9.1015 9.5429 9.5429 9.6200 9.6200 10.5621 10.5621 k = 0.3435-0.5263-1.0278 ( 8565 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1948 -21.1948 -21.1700 -21.1700 -4.9402 -4.9402 -4.9289 -4.9289 2.7716 2.7716 3.0480 3.0480 3.1498 3.1498 3.8300 3.8300 4.5634 4.5634 4.8518 4.8518 9.0661 9.0661 9.5431 9.5431 9.6250 9.6250 10.6108 10.6108 k = 0.6565-0.3776-0.9369 ( 8565 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6885 -21.6885 -21.1948 -21.1948 -21.1700 -21.1700 -4.9402 -4.9402 -4.9289 -4.9289 2.7716 2.7716 3.0480 3.0480 3.1498 3.1498 3.8300 3.8300 4.5634 4.5634 4.8518 4.8518 9.0661 9.0661 9.5431 9.5431 9.6250 9.6250 10.6108 10.6108 k = 0.6507-0.3581-0.9369 ( 8565 PWs) bands (ev): -42.6998 -42.6998 -38.9049 -38.9049 -21.6884 -21.6884 -21.1949 -21.1949 -21.1697 -21.1697 -4.9436 -4.9436 -4.9282 -4.9282 2.7225 2.7225 3.0321 3.0321 3.2051 3.2051 3.8322 3.8322 4.5879 4.5879 4.8689 4.8689 9.0253 9.0253 9.5486 9.5486 9.6288 9.6288 10.6607 10.6607 k = 0.6449-0.3386-0.9369 ( 8561 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6883 -21.6883 -21.1951 -21.1951 -21.1692 -21.1692 -4.9472 -4.9472 -4.9285 -4.9285 2.6742 2.6742 3.0146 3.0146 3.2646 3.2646 3.8386 3.8386 4.6104 4.6104 4.8863 4.8863 8.9802 8.9802 9.5584 9.5584 9.6315 9.6315 10.6819 10.6819 k = 0.6391-0.3191-0.9369 ( 8567 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6882 -21.6882 -21.1953 -21.1953 -21.1686 -21.1686 -4.9508 -4.9508 -4.9297 -4.9297 2.6268 2.6268 2.9958 2.9958 3.3279 3.3279 3.8489 3.8489 4.6311 4.6311 4.9038 4.9038 8.9315 8.9315 9.5717 9.5717 9.6331 9.6331 10.6546 10.6546 k = 0.6333-0.2996-0.9369 ( 8571 PWs) bands (ev): -42.6999 -42.6999 -38.9049 -38.9049 -21.6881 -21.6881 -21.1956 -21.1956 -21.1679 -21.1679 -4.9546 -4.9546 -4.9319 -4.9319 2.5804 2.5804 2.9761 2.9761 3.3947 3.3947 3.8627 3.8627 4.6499 4.6499 4.9210 4.9210 8.8801 8.8801 9.5877 9.5877 9.6339 9.6339 10.6325 10.6325 k = 0.6275-0.2801-0.9369 ( 8569 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6880 -21.6880 -21.1960 -21.1960 -21.1670 -21.1670 -4.9584 -4.9584 -4.9348 -4.9348 2.5352 2.5352 2.9558 2.9558 3.4646 3.4646 3.8799 3.8799 4.6669 4.6669 4.9376 4.9376 8.8264 8.8264 9.6052 9.6052 9.6346 9.6346 10.6157 10.6157 k = 0.6218-0.2606-0.9369 ( 8568 PWs) bands (ev): -42.7000 -42.7000 -38.9049 -38.9049 -21.6879 -21.6879 -21.1964 -21.1964 -21.1661 -21.1661 -4.9622 -4.9622 -4.9385 -4.9385 2.4914 2.4914 2.9351 2.9351 3.5375 3.5375 3.9002 3.9002 4.6821 4.6821 4.9532 4.9532 8.7711 8.7711 9.6207 9.6207 9.6385 9.6385 10.6043 10.6043 k = 0.6160-0.2411-0.9369 ( 8576 PWs) bands (ev): -42.7001 -42.7001 -38.9049 -38.9049 -21.6878 -21.6878 -21.1968 -21.1968 -21.1651 -21.1651 -4.9660 -4.9660 -4.9427 -4.9427 2.4490 2.4490 2.9143 2.9143 3.6129 3.6129 3.9234 3.9234 4.6956 4.6956 4.9677 4.9677 8.7143 8.7143 9.6260 9.6260 9.6536 9.6536 10.5982 10.5982 k = 0.6102-0.2216-0.9369 ( 8582 PWs) bands (ev): -42.7002 -42.7002 -38.9049 -38.9049 -21.6877 -21.6877 -21.1973 -21.1973 -21.1640 -21.1640 -4.9698 -4.9698 -4.9475 -4.9475 2.4081 2.4081 2.8935 2.8935 3.6905 3.6905 3.9491 3.9491 4.7075 4.7075 4.9805 4.9805 8.6565 8.6565 9.6264 9.6264 9.6747 9.6747 10.5971 10.5971 k = 0.6044-0.2022-0.9369 ( 8574 PWs) bands (ev): -42.7002 -42.7002 -38.9049 -38.9049 -21.6876 -21.6876 -21.1978 -21.1978 -21.1628 -21.1628 -4.9735 -4.9735 -4.9527 -4.9527 2.3687 2.3687 2.8730 2.8730 3.7701 3.7701 3.9773 3.9773 4.7178 4.7178 4.9915 4.9915 8.5978 8.5978 9.6264 9.6264 9.6974 9.6974 10.6008 10.6008 k = 0.5986-0.1827-0.9369 ( 8584 PWs) bands (ev): -42.7003 -42.7003 -38.9049 -38.9049 -21.6874 -21.6874 -21.1983 -21.1983 -21.1617 -21.1617 -4.9772 -4.9772 -4.9581 -4.9581 2.3311 2.3311 2.8529 2.8529 3.8510 3.8510 4.0076 4.0076 4.7268 4.7268 5.0005 5.0005 8.5384 8.5384 9.6270 9.6270 9.7206 9.7206 10.6090 10.6090 k = 0.5928-0.1632-0.9369 ( 8582 PWs) bands (ev): -42.7003 -42.7003 -38.9049 -38.9049 -21.6873 -21.6873 -21.1988 -21.1988 -21.1605 -21.1605 -4.9808 -4.9808 -4.9639 -4.9639 2.2953 2.2953 2.8334 2.8334 3.9329 3.9329 4.0399 4.0399 4.7345 4.7345 5.0070 5.0070 8.4785 8.4785 9.6289 9.6289 9.7440 9.7440 10.6213 10.6213 k = 0.5870-0.1437-0.9369 ( 8580 PWs) bands (ev): -42.7004 -42.7004 -38.9049 -38.9049 -21.6872 -21.6872 -21.1993 -21.1993 -21.1592 -21.1592 -4.9843 -4.9843 -4.9697 -4.9697 2.2612 2.2612 2.8146 2.8146 4.0150 4.0150 4.0744 4.0744 4.7409 4.7409 5.0111 5.0111 8.4184 8.4184 9.6325 9.6325 9.7671 9.7671 10.6374 10.6374 k = 0.5812-0.1242-0.9369 ( 8582 PWs) bands (ev): -42.7005 -42.7005 -38.9050 -38.9050 -21.6871 -21.6871 -21.1998 -21.1998 -21.1580 -21.1580 -4.9876 -4.9876 -4.9756 -4.9756 2.2291 2.2291 2.7966 2.7966 4.0936 4.0936 4.1139 4.1139 4.7464 4.7464 5.0124 5.0124 8.3583 8.3583 9.6378 9.6378 9.7898 9.7898 10.6570 10.6570 k = 0.5754-0.1047-0.9369 ( 8568 PWs) bands (ev): -42.7005 -42.7005 -38.9050 -38.9050 -21.6870 -21.6870 -21.2003 -21.2003 -21.1568 -21.1568 -4.9909 -4.9909 -4.9814 -4.9814 2.1989 2.1989 2.7796 2.7796 4.1426 4.1426 4.1838 4.1838 4.7508 4.7508 5.0110 5.0110 8.2984 8.2984 9.6452 9.6452 9.8118 9.8118 10.6798 10.6798 k = 0.5696-0.0852-0.9369 ( 8568 PWs) bands (ev): -42.7006 -42.7006 -38.9050 -38.9050 -21.6869 -21.6869 -21.2008 -21.2008 -21.1557 -21.1557 -4.9940 -4.9940 -4.9871 -4.9871 2.1708 2.1708 2.7636 2.7636 4.1814 4.1814 4.2640 4.2640 4.7545 4.7545 5.0067 5.0067 8.2391 8.2391 9.6546 9.6546 9.8328 9.8328 10.7056 10.7056 k = 0.5638-0.0657-0.9369 ( 8568 PWs) bands (ev): -42.7006 -42.7006 -38.9050 -38.9050 -21.6868 -21.6868 -21.2012 -21.2012 -21.1546 -21.1546 -4.9970 -4.9970 -4.9926 -4.9926 2.1447 2.1447 2.7486 2.7486 4.2201 4.2201 4.3431 4.3431 4.7575 4.7575 4.9995 4.9995 8.1808 8.1808 9.6659 9.6659 9.8528 9.8528 10.7341 10.7341 k = 0.5580-0.0462-0.9369 ( 8568 PWs) bands (ev): -42.7007 -42.7007 -38.9050 -38.9050 -21.6867 -21.6867 -21.2016 -21.2016 -21.1535 -21.1535 -5.0001 -5.0001 -4.9974 -4.9974 2.1207 2.1207 2.7347 2.7347 4.2593 4.2593 4.4200 4.4200 4.7599 4.7599 4.9895 4.9895 8.1240 8.1240 9.6789 9.6789 9.8715 9.8715 10.7652 10.7652 k = 0.5522-0.0267-0.9369 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6866 -21.6866 -21.2020 -21.2020 -21.1526 -21.1526 -5.0040 -5.0040 -5.0010 -5.0010 2.0989 2.0989 2.7221 2.7221 4.2987 4.2987 4.4935 4.4935 4.7619 4.7619 4.9768 4.9768 8.0691 8.0691 9.6933 9.6933 9.8888 9.8888 10.7987 10.7987 k = 0.5464-0.0072-0.9369 ( 8566 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6866 -21.6866 -21.2024 -21.2024 -21.1517 -21.1517 -5.0083 -5.0083 -5.0035 -5.0035 2.0792 2.0792 2.7106 2.7106 4.3381 4.3381 4.5628 4.5628 4.7636 4.7636 4.9616 4.9616 8.0169 8.0169 9.7086 9.7086 9.9045 9.9045 10.8347 10.8347 k = 0.5406 0.0123-0.9369 ( 8574 PWs) bands (ev): -42.7008 -42.7008 -38.9050 -38.9050 -21.6865 -21.6865 -21.2027 -21.2027 -21.1508 -21.1508 -5.0124 -5.0124 -5.0057 -5.0057 2.0618 2.0618 2.7005 2.7005 4.3771 4.3771 4.6265 4.6265 4.7654 4.7654 4.9443 4.9443 7.9680 7.9680 9.7244 9.7244 9.9187 9.9187 10.8730 10.8730 k = 0.5348 0.0318-0.9369 ( 8570 PWs) bands (ev): -42.7009 -42.7009 -38.9050 -38.9050 -21.6865 -21.6865 -21.2030 -21.2030 -21.1501 -21.1501 -5.0161 -5.0161 -5.0075 -5.0075 2.0467 2.0467 2.6916 2.6916 4.4153 4.4153 4.6829 4.6829 4.7679 4.7679 4.9254 4.9254 7.9232 7.9232 9.7399 9.7399 9.9311 9.9311 10.9137 10.9137 k = 0.5290 0.0513-0.9369 ( 8566 PWs) bands (ev): -42.7009 -42.7009 -38.9050 -38.9050 -21.6864 -21.6864 -21.2032 -21.2032 -21.1495 -21.1495 -5.0193 -5.0193 -5.0090 -5.0090 2.0339 2.0339 2.6841 2.6841 4.4520 4.4520 4.7280 4.7280 4.7740 4.7740 4.9059 4.9059 7.8834 7.8834 9.7546 9.7546 9.9417 9.9417 10.9569 10.9569 k = 0.5232 0.0707-0.9369 ( 8566 PWs) bands (ev): -42.7009 -42.7009 -38.9050 -38.9050 -21.6864 -21.6864 -21.2034 -21.2034 -21.1490 -21.1490 -5.0220 -5.0220 -5.0102 -5.0102 2.0233 2.0233 2.6779 2.6779 4.4864 4.4864 4.7515 4.7515 4.7917 4.7917 4.8878 4.8878 7.8493 7.8493 9.7679 9.7679 9.9505 9.9505 11.0026 11.0026 k = 0.5174 0.0902-0.9369 ( 8562 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2035 -21.2035 -21.1486 -21.1486 -5.0241 -5.0241 -5.0112 -5.0112 2.0151 2.0151 2.6730 2.6730 4.5172 4.5172 4.7580 4.7580 4.8123 4.8123 4.8757 4.8757 7.8218 7.8218 9.7789 9.7789 9.9573 9.9573 11.0507 11.0507 k = 0.5116 0.1097-0.9369 ( 8556 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1483 -21.1483 -5.0257 -5.0257 -5.0119 -5.0119 2.0092 2.0092 2.6696 2.6696 4.5424 4.5424 4.7603 4.7603 4.8171 4.8171 4.8767 4.8767 7.8016 7.8016 9.7873 9.7873 9.9623 9.9623 11.1008 11.1008 k = 0.5058 0.1292-0.9369 ( 8566 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1481 -21.1481 -5.0266 -5.0266 -5.0123 -5.0123 2.0057 2.0057 2.6675 2.6675 4.5595 4.5595 4.7615 4.7615 4.8116 4.8116 4.8843 4.8843 7.7892 7.7892 9.7925 9.7925 9.9652 9.9652 11.1506 11.1506 k = 0.5000 0.1487-0.9369 ( 8568 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2038 -21.2038 -21.1480 -21.1480 -5.0269 -5.0269 -5.0125 -5.0125 2.0045 2.0045 2.6668 2.6668 4.5657 4.5657 4.7619 4.7619 4.8084 4.8084 4.8877 4.8877 7.7850 7.7850 9.7942 9.7942 9.9662 9.9662 11.1816 11.1816 k = 0.5000 0.1487-0.9369 ( 8568 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2038 -21.2038 -21.1480 -21.1480 -5.0269 -5.0269 -5.0125 -5.0125 2.0045 2.0045 2.6668 2.6668 4.5657 4.5657 4.7619 4.7619 4.8084 4.8084 4.8877 4.8877 7.7850 7.7850 9.7942 9.7942 9.9662 9.9662 11.1816 11.1816 k = 0.5157 0.1534-0.9278 ( 8564 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.0288 -5.0288 -5.0107 -5.0107 2.0051 2.0051 2.6675 2.6675 4.5647 4.5647 4.7579 4.7579 4.8101 4.8101 4.8888 4.8888 7.7861 7.7861 9.7942 9.7942 9.9657 9.9657 11.1800 11.1800 k = 0.5313 0.1580-0.9187 ( 8560 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.0331 -5.0331 -5.0069 -5.0069 2.0071 2.0071 2.6696 2.6696 4.5618 4.5618 4.7474 4.7474 4.8138 4.8138 4.8919 4.8919 7.7891 7.7891 9.7940 9.7940 9.9643 9.9643 11.1754 11.1754 k = 0.5470 0.1627-0.9096 ( 8561 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.0383 -5.0383 -5.0025 -5.0025 2.0103 2.0103 2.6732 2.6732 4.5571 4.5571 4.7322 4.7322 4.8178 4.8178 4.8969 4.8969 7.7942 7.7942 9.7938 9.7938 9.9621 9.9621 11.1677 11.1677 k = 0.5626 0.1673-0.9005 ( 8560 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2037 -21.2037 -21.1480 -21.1480 -5.0439 -5.0439 -4.9979 -4.9979 2.0147 2.0147 2.6782 2.6782 4.5508 4.5508 4.7134 4.7134 4.8210 4.8210 4.9036 4.9036 7.8013 7.8013 9.7935 9.7935 9.9591 9.9591 11.1573 11.1573 k = 0.5783 0.1720-0.8915 ( 8564 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1480 -21.1480 -5.0498 -5.0498 -4.9933 -4.9933 2.0205 2.0205 2.6846 2.6846 4.5432 4.5432 4.6916 4.6916 4.8229 4.8229 4.9118 4.9118 7.8103 7.8103 9.7931 9.7931 9.9555 9.9555 11.1441 11.1441 k = 0.5939 0.1767-0.8824 ( 8558 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2035 -21.2035 -21.1480 -21.1480 -5.0560 -5.0560 -4.9889 -4.9889 2.0275 2.0275 2.6923 2.6923 4.5344 4.5344 4.6671 4.6671 4.8233 4.8233 4.9214 4.9214 7.8211 7.8211 9.7925 9.7925 9.9514 9.9514 11.1285 11.1285 k = 0.6096 0.1813-0.8733 ( 8558 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6861 -21.6861 -21.2035 -21.2035 -21.1480 -21.1480 -5.0624 -5.0624 -4.9845 -4.9845 2.0357 2.0357 2.7014 2.7014 4.5247 4.5247 4.6402 4.6402 4.8220 4.8220 4.9323 4.9323 7.8336 7.8336 9.7919 9.7919 9.9471 9.9471 11.1107 11.1107 k = 0.6252 0.1860-0.8642 ( 8551 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6860 -21.6860 -21.2034 -21.2034 -21.1480 -21.1480 -5.0689 -5.0689 -4.9802 -4.9802 2.0452 2.0452 2.7118 2.7118 4.5143 4.5143 4.6110 4.6110 4.8190 4.8190 4.9442 4.9442 7.8478 7.8478 9.7912 9.7912 9.9428 9.9428 11.0910 11.0910 k = 0.6409 0.1906-0.8551 ( 8557 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6860 -21.6860 -21.2033 -21.2033 -21.1480 -21.1480 -5.0756 -5.0756 -4.9760 -4.9760 2.0560 2.0560 2.7234 2.7234 4.5030 4.5030 4.5800 4.5800 4.8145 4.8145 4.9571 4.9571 7.8634 7.8634 9.7904 9.7904 9.9385 9.9385 11.0696 11.0696 k = 0.6565 0.1953-0.8460 ( 8565 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6859 -21.6859 -21.2031 -21.2031 -21.1480 -21.1480 -5.0825 -5.0825 -4.9720 -4.9720 2.0679 2.0679 2.7362 2.7362 4.4906 4.4906 4.5477 4.5477 4.8087 4.8087 4.9706 4.9706 7.8804 7.8804 9.7895 9.7895 9.9345 9.9345 11.0469 11.0469 k = 0.6565 0.1953-0.8460 ( 8565 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6859 -21.6859 -21.2031 -21.2031 -21.1480 -21.1480 -5.0825 -5.0825 -4.9720 -4.9720 2.0679 2.0679 2.7362 2.7362 4.4906 4.4906 4.5477 4.5477 4.8087 4.8087 4.9706 4.9706 7.8804 7.8804 9.7895 9.7895 9.9345 9.9345 11.0469 11.0469 k = 0.6532 0.1943-0.8261 ( 8557 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6856 -21.6856 -21.2027 -21.2027 -21.1479 -21.1479 -5.0852 -5.0852 -4.9797 -4.9797 2.0801 2.0801 2.7371 2.7371 4.5008 4.5008 4.5664 4.5664 4.8101 4.8101 4.9650 4.9650 7.8737 7.8737 9.7862 9.7862 9.9206 9.9206 11.0511 11.0511 k = 0.6499 0.1933-0.8061 ( 8561 PWs) bands (ev): -42.7012 -42.7012 -38.9050 -38.9050 -21.6852 -21.6852 -21.2021 -21.2021 -21.1479 -21.1479 -5.0896 -5.0896 -4.9886 -4.9886 2.0975 2.0975 2.7394 2.7394 4.5107 4.5107 4.5785 4.5785 4.8178 4.8178 4.9609 4.9609 7.8692 7.8692 9.7812 9.7812 9.9055 9.9055 11.0540 11.0540 k = 0.6465 0.1923-0.7862 ( 8555 PWs) bands (ev): -42.7013 -42.7013 -38.9051 -38.9051 -21.6847 -21.6847 -21.2014 -21.2014 -21.1478 -21.1478 -5.0956 -5.0956 -4.9987 -4.9987 2.1200 2.1200 2.7435 2.7435 4.5202 4.5202 4.5836 4.5836 4.8319 4.8319 4.9584 4.9584 7.8670 7.8670 9.7746 9.7746 9.8896 9.8896 11.0555 11.0555 k = 0.6432 0.1913-0.7663 ( 8557 PWs) bands (ev): -42.7014 -42.7014 -38.9051 -38.9051 -21.6841 -21.6841 -21.2006 -21.2006 -21.1477 -21.1477 -5.1033 -5.1033 -5.0097 -5.0097 2.1473 2.1473 2.7493 2.7493 4.5289 4.5289 4.5826 4.5826 4.8512 4.8512 4.9580 4.9580 7.8674 7.8674 9.7665 9.7665 9.8733 9.8733 11.0556 11.0556 k = 0.6399 0.1903-0.7463 ( 8559 PWs) bands (ev): -42.7016 -42.7016 -38.9051 -38.9051 -21.6835 -21.6835 -21.1997 -21.1997 -21.1476 -21.1476 -5.1128 -5.1128 -5.0215 -5.0215 2.1792 2.1792 2.7572 2.7572 4.5354 4.5354 4.5777 4.5777 4.8740 4.8740 4.9602 4.9602 7.8701 7.8701 9.7568 9.7568 9.8571 9.8571 11.0544 11.0544 k = 0.6366 0.1893-0.7264 ( 8563 PWs) bands (ev): -42.7017 -42.7017 -38.9051 -38.9051 -21.6828 -21.6828 -21.1986 -21.1986 -21.1474 -21.1474 -5.1243 -5.1243 -5.0338 -5.0338 2.2154 2.2154 2.7673 2.7673 4.5366 4.5366 4.5734 4.5734 4.8980 4.8980 4.9661 4.9661 7.8754 7.8754 9.7457 9.7457 9.8413 9.8413 11.0516 11.0516 k = 0.6332 0.1883-0.7065 ( 8565 PWs) bands (ev): -42.7019 -42.7019 -38.9051 -38.9051 -21.6820 -21.6820 -21.1975 -21.1975 -21.1473 -21.1473 -5.1379 -5.1379 -5.0464 -5.0464 2.2555 2.2555 2.7799 2.7799 4.5286 4.5286 4.5742 4.5742 4.9205 4.9205 4.9774 4.9774 7.8831 7.8831 9.7333 9.7333 9.8260 9.8260 11.0187 11.0187 k = 0.6299 0.1874-0.6865 ( 8568 PWs) bands (ev): -42.7021 -42.7021 -38.9052 -38.9052 -21.6811 -21.6811 -21.1962 -21.1962 -21.1471 -21.1471 -5.1538 -5.1538 -5.0589 -5.0589 2.2993 2.2993 2.7952 2.7952 4.5133 4.5133 4.5788 4.5788 4.9392 4.9392 4.9956 4.9956 7.8934 7.8934 9.7196 9.7196 9.8115 9.8115 10.9724 10.9724 k = 0.6266 0.1864-0.6666 ( 8569 PWs) bands (ev): -42.7023 -42.7023 -38.9052 -38.9052 -21.6802 -21.6802 -21.1949 -21.1949 -21.1469 -21.1469 -5.1719 -5.1719 -5.0712 -5.0712 2.3460 2.3460 2.8136 2.8136 4.4939 4.4939 4.5845 4.5845 4.9549 4.9549 5.0198 5.0198 7.9061 7.9061 9.7048 9.7048 9.7978 9.7978 10.9219 10.9219 k = 0.6232 0.1854-0.6466 ( 8561 PWs) bands (ev): -42.7025 -42.7025 -38.9052 -38.9052 -21.6792 -21.6792 -21.1934 -21.1934 -21.1466 -21.1466 -5.1921 -5.1921 -5.0831 -5.0831 2.3952 2.3952 2.8355 2.8355 4.4721 4.4721 4.5898 4.5898 4.9698 4.9698 5.0471 5.0471 7.9212 7.9212 9.6888 9.6888 9.7849 9.7849 10.8683 10.8683 k = 0.6199 0.1844-0.6267 ( 8562 PWs) bands (ev): -42.7027 -42.7027 -38.9053 -38.9053 -21.6782 -21.6782 -21.1919 -21.1919 -21.1463 -21.1463 -5.2144 -5.2144 -5.0948 -5.0948 2.4461 2.4461 2.8613 2.8613 4.4488 4.4488 4.5943 4.5943 4.9857 4.9857 5.0755 5.0755 7.9388 7.9388 9.6717 9.6717 9.7730 9.7730 10.8127 10.8127 k = 0.6166 0.1834-0.6068 ( 8558 PWs) bands (ev): -42.7030 -42.7030 -38.9053 -38.9053 -21.6771 -21.6771 -21.1904 -21.1904 -21.1460 -21.1460 -5.2384 -5.2384 -5.1062 -5.1062 2.4980 2.4980 2.8915 2.8915 4.4246 4.4246 4.5977 4.5977 5.0034 5.0034 5.1038 5.1038 7.9586 7.9586 9.6536 9.6536 9.7620 9.7620 10.7559 10.7559 k = 0.6132 0.1824-0.5868 ( 8564 PWs) bands (ev): -42.7032 -42.7032 -38.9053 -38.9053 -21.6760 -21.6760 -21.1888 -21.1888 -21.1456 -21.1456 -5.2640 -5.2640 -5.1174 -5.1174 2.5500 2.5500 2.9265 2.9265 4.4000 4.4000 4.6000 4.6000 5.0234 5.0234 5.1314 5.1314 7.9807 7.9807 9.6345 9.6345 9.7519 9.7519 10.6988 10.6988 k = 0.6099 0.1814-0.5669 ( 8564 PWs) bands (ev): -42.7035 -42.7035 -38.9054 -38.9054 -21.6749 -21.6749 -21.1871 -21.1871 -21.1452 -21.1452 -5.2909 -5.2909 -5.1285 -5.1285 2.6013 2.6013 2.9666 2.9666 4.3757 4.3757 4.6010 4.6010 5.0456 5.0456 5.1578 5.1578 8.0049 8.0049 9.6145 9.6145 9.7426 9.7426 10.6421 10.6421 k = 0.6066 0.1804-0.5470 ( 8561 PWs) bands (ev): -42.7037 -42.7037 -38.9054 -38.9054 -21.6737 -21.6737 -21.1854 -21.1854 -21.1447 -21.1447 -5.3189 -5.3189 -5.1394 -5.1394 2.6514 2.6514 3.0118 3.0118 4.3524 4.3524 4.6010 4.6010 5.0700 5.0700 5.1827 5.1827 8.0311 8.0311 9.5935 9.5935 9.7340 9.7340 10.5864 10.5864 k = 0.6032 0.1794-0.5270 ( 8555 PWs) bands (ev): -42.7040 -42.7040 -38.9054 -38.9054 -21.6725 -21.6725 -21.1837 -21.1837 -21.1442 -21.1442 -5.3478 -5.3478 -5.1502 -5.1502 2.6998 2.6998 3.0617 3.0617 4.3307 4.3307 4.5999 4.5999 5.0965 5.0965 5.2056 5.2056 8.0592 8.0592 9.5716 9.5716 9.7261 9.7261 10.5322 10.5322 k = 0.5999 0.1784-0.5071 ( 8562 PWs) bands (ev): -42.7043 -42.7043 -38.9055 -38.9055 -21.6713 -21.6713 -21.1820 -21.1820 -21.1436 -21.1436 -5.3774 -5.3774 -5.1610 -5.1610 2.7466 2.7466 3.1155 3.1155 4.3116 4.3116 4.5979 4.5979 5.1250 5.1250 5.2266 5.2266 8.0890 8.0890 9.5487 9.5487 9.7187 9.7187 10.4801 10.4801 k = 0.5966 0.1774-0.4872 ( 8570 PWs) bands (ev): -42.7046 -42.7046 -38.9055 -38.9055 -21.6701 -21.6701 -21.1803 -21.1803 -21.1429 -21.1429 -5.4076 -5.4076 -5.1716 -5.1716 2.7920 2.7920 3.1718 3.1718 4.2964 4.2964 4.5950 4.5950 5.1551 5.1551 5.2454 5.2454 8.1203 8.1203 9.5248 9.5248 9.7117 9.7117 10.4306 10.4306 k = 0.5933 0.1765-0.4672 ( 8564 PWs) bands (ev): -42.7049 -42.7049 -38.9056 -38.9056 -21.6688 -21.6688 -21.1787 -21.1787 -21.1421 -21.1421 -5.4380 -5.4380 -5.1822 -5.1822 2.8364 2.8364 3.2286 3.2286 4.2863 4.2863 4.5915 4.5915 5.1863 5.1863 5.2622 5.2622 8.1529 8.1529 9.4998 9.4998 9.7049 9.7049 10.3842 10.3842 k = 0.5899 0.1755-0.4473 ( 8570 PWs) bands (ev): -42.7052 -42.7052 -38.9056 -38.9056 -21.6676 -21.6676 -21.1770 -21.1770 -21.1412 -21.1412 -5.4687 -5.4687 -5.1927 -5.1927 2.8803 2.8803 3.2839 3.2839 4.2830 4.2830 4.5873 4.5873 5.2175 5.2175 5.2776 5.2776 8.1865 8.1865 9.4737 9.4737 9.6981 9.6981 10.3413 10.3413 k = 0.5866 0.1745-0.4274 ( 8571 PWs) bands (ev): -42.7054 -42.7054 -38.9056 -38.9056 -21.6664 -21.6664 -21.1755 -21.1755 -21.1402 -21.1402 -5.4994 -5.4994 -5.2030 -5.2030 2.9241 2.9241 3.3352 3.3352 4.2884 4.2884 4.5827 4.5827 5.2460 5.2460 5.2943 5.2943 8.2210 8.2210 9.4466 9.4466 9.6910 9.6910 10.3025 10.3025 k = 0.5833 0.1735-0.4074 ( 8568 PWs) bands (ev): -42.7057 -42.7057 -38.9057 -38.9057 -21.6651 -21.6651 -21.1740 -21.1740 -21.1392 -21.1392 -5.5301 -5.5301 -5.2132 -5.2132 2.9682 2.9682 3.3803 3.3803 4.3043 4.3043 4.5776 4.5776 5.2659 5.2659 5.3178 5.3178 8.2559 8.2559 9.4182 9.4182 9.6833 9.6833 10.2683 10.2683 k = 0.5799 0.1725-0.3875 ( 8570 PWs) bands (ev): -42.7060 -42.7060 -38.9057 -38.9057 -21.6639 -21.6639 -21.1726 -21.1726 -21.1380 -21.1380 -5.5605 -5.5605 -5.2233 -5.2233 3.0129 3.0129 3.4172 3.4172 4.3323 4.3323 4.5722 4.5722 5.2752 5.2752 5.3497 5.3497 8.2910 8.2910 9.3886 9.3886 9.6746 9.6746 10.2393 10.2393 k = 0.5766 0.1715-0.3676 ( 8576 PWs) bands (ev): -42.7063 -42.7063 -38.9058 -38.9058 -21.6627 -21.6627 -21.1712 -21.1712 -21.1368 -21.1368 -5.5906 -5.5906 -5.2332 -5.2332 3.0585 3.0585 3.4447 3.4447 4.3731 4.3731 4.5666 4.5666 5.2774 5.2774 5.3864 5.3864 8.3259 8.3259 9.3577 9.3577 9.6644 9.6644 10.2160 10.2160 k = 0.5733 0.1705-0.3476 ( 8574 PWs) bands (ev): -42.7066 -42.7066 -38.9058 -38.9058 -21.6616 -21.6616 -21.1700 -21.1700 -21.1354 -21.1354 -5.6202 -5.6202 -5.2429 -5.2429 3.1049 3.1049 3.4626 3.4626 4.4265 4.4265 4.5609 4.5609 5.2746 5.2746 5.4256 5.4256 8.3605 8.3605 9.3256 9.3256 9.6525 9.6525 10.1989 10.1989 k = 0.5699 0.1695-0.3277 ( 8578 PWs) bands (ev): -42.7069 -42.7069 -38.9058 -38.9058 -21.6604 -21.6604 -21.1689 -21.1689 -21.1340 -21.1340 -5.6492 -5.6492 -5.2523 -5.2523 3.1525 3.1525 3.4717 3.4717 4.4911 4.4911 4.5555 4.5555 5.2677 5.2677 5.4662 5.4662 8.3942 8.3942 9.2922 9.2922 9.6383 9.6383 10.1884 10.1884 k = 0.5666 0.1685-0.3078 ( 8567 PWs) bands (ev): -42.7072 -42.7072 -38.9059 -38.9059 -21.6593 -21.6593 -21.1678 -21.1678 -21.1325 -21.1325 -5.6776 -5.6776 -5.2615 -5.2615 3.2011 3.2011 3.4734 3.4734 4.5446 4.5446 4.5709 4.5709 5.2570 5.2570 5.5078 5.5078 8.4270 8.4270 9.2577 9.2577 9.6216 9.6216 10.1848 10.1848 k = 0.5633 0.1675-0.2878 ( 8568 PWs) bands (ev): -42.7075 -42.7075 -38.9059 -38.9059 -21.6583 -21.6583 -21.1669 -21.1669 -21.1309 -21.1309 -5.7051 -5.7051 -5.2705 -5.2705 3.2507 3.2507 3.4692 3.4692 4.5411 4.5411 4.6513 4.6513 5.2429 5.2429 5.5501 5.5501 8.4585 8.4585 9.2220 9.2220 9.6023 9.6023 10.1880 10.1880 k = 0.5600 0.1665-0.2679 ( 8575 PWs) bands (ev): -42.7078 -42.7078 -38.9060 -38.9060 -21.6572 -21.6572 -21.1660 -21.1660 -21.1293 -21.1293 -5.7318 -5.7318 -5.2791 -5.2791 3.3010 3.3010 3.4610 3.4610 4.5353 4.5353 4.7398 4.7398 5.2258 5.2258 5.5928 5.5928 8.4885 8.4885 9.1853 9.1853 9.5803 9.5803 10.1980 10.1980 k = 0.5566 0.1656-0.2480 ( 8568 PWs) bands (ev): -42.7080 -42.7080 -38.9060 -38.9060 -21.6562 -21.6562 -21.1653 -21.1653 -21.1277 -21.1277 -5.7576 -5.7576 -5.2874 -5.2874 3.3511 3.3511 3.4510 3.4510 4.5293 4.5293 4.8322 4.8322 5.2064 5.2064 5.6356 5.6356 8.5168 8.5168 9.1478 9.1478 9.5559 9.5559 10.2142 10.2142 k = 0.5533 0.1646-0.2280 ( 8569 PWs) bands (ev): -42.7083 -42.7083 -38.9060 -38.9060 -21.6553 -21.6553 -21.1646 -21.1646 -21.1261 -21.1261 -5.7823 -5.7823 -5.2953 -5.2953 3.3944 3.3944 3.4468 3.4468 4.5233 4.5233 4.9247 4.9247 5.1869 5.1869 5.6784 5.6784 8.5433 8.5433 9.1096 9.1096 9.5292 9.5292 10.2362 10.2362 k = 0.5500 0.1636-0.2081 ( 8568 PWs) bands (ev): -42.7085 -42.7085 -38.9061 -38.9061 -21.6544 -21.6544 -21.1639 -21.1639 -21.1245 -21.1245 -5.8059 -5.8059 -5.3029 -5.3029 3.4039 3.4039 3.4760 3.4760 4.5175 4.5175 5.0083 5.0083 5.1751 5.1751 5.7209 5.7209 8.5678 8.5678 9.0709 9.0709 9.5005 9.5005 10.2634 10.2634 k = 0.5466 0.1626-0.1882 ( 8567 PWs) bands (ev): -42.7088 -42.7088 -38.9061 -38.9061 -21.6535 -21.6535 -21.1634 -21.1634 -21.1229 -21.1229 -5.8282 -5.8282 -5.3101 -5.3101 3.3920 3.3920 3.5271 3.5271 4.5118 4.5118 5.0532 5.0532 5.2000 5.2000 5.7628 5.7628 8.5903 8.5903 9.0322 9.0322 9.4702 9.4702 10.2951 10.2951 k = 0.5433 0.1616-0.1682 ( 8573 PWs) bands (ev): -42.7090 -42.7090 -38.9061 -38.9061 -21.6527 -21.6527 -21.1629 -21.1629 -21.1213 -21.1213 -5.8494 -5.8494 -5.3169 -5.3169 3.3765 3.3765 3.5825 3.5825 4.5064 4.5064 5.0448 5.0448 5.2752 5.2752 5.8040 5.8040 8.6106 8.6106 8.9935 8.9935 9.4387 9.4387 10.3305 10.3305 k = 0.5400 0.1606-0.1483 ( 8573 PWs) bands (ev): -42.7092 -42.7092 -38.9062 -38.9062 -21.6520 -21.6520 -21.1624 -21.1624 -21.1198 -21.1198 -5.8692 -5.8692 -5.3233 -5.3233 3.3603 3.3603 3.6398 3.6398 4.5012 4.5012 5.0152 5.0152 5.3676 5.3676 5.8442 5.8442 8.6287 8.6287 8.9554 8.9554 9.4063 9.4063 10.3690 10.3690 k = 0.5366 0.1596-0.1284 ( 8577 PWs) bands (ev): -42.7094 -42.7094 -38.9062 -38.9062 -21.6513 -21.6513 -21.1620 -21.1620 -21.1183 -21.1183 -5.8876 -5.8876 -5.3292 -5.3292 3.3443 3.3443 3.6982 3.6982 4.4962 4.4962 4.9778 4.9778 5.4631 5.4631 5.8830 5.8830 8.6444 8.6444 8.9181 8.9181 9.3735 9.3735 10.4098 10.4098 k = 0.5333 0.1586-0.1084 ( 8578 PWs) bands (ev): -42.7096 -42.7096 -38.9062 -38.9062 -21.6506 -21.6506 -21.1617 -21.1617 -21.1170 -21.1170 -5.9046 -5.9046 -5.3346 -5.3346 3.3289 3.3289 3.7574 3.7574 4.4916 4.4916 4.9360 4.9360 5.5575 5.5575 5.9202 5.9202 8.6576 8.6576 8.8821 8.8821 9.3409 9.3409 10.4521 10.4521 k = 0.5300 0.1576-0.0885 ( 8582 PWs) bands (ev): -42.7097 -42.7097 -38.9062 -38.9062 -21.6501 -21.6501 -21.1614 -21.1614 -21.1157 -21.1157 -5.9201 -5.9201 -5.3396 -5.3396 3.3144 3.3144 3.8174 3.8174 4.4873 4.4873 4.8910 4.8910 5.6486 5.6486 5.9555 5.9555 8.6683 8.6683 8.8477 8.8477 9.3091 9.3091 10.4951 10.4951 k = 0.5266 0.1566-0.0685 ( 8584 PWs) bands (ev): -42.7099 -42.7099 -38.9063 -38.9063 -21.6495 -21.6495 -21.1611 -21.1611 -21.1145 -21.1145 -5.9341 -5.9341 -5.3441 -5.3441 3.3011 3.3011 3.8778 3.8778 4.4834 4.4834 4.8434 4.8434 5.7350 5.7350 5.9886 5.9886 8.6763 8.6763 8.8154 8.8154 9.2787 9.2787 10.5380 10.5380 k = 0.5233 0.1557-0.0486 ( 8584 PWs) bands (ev): -42.7100 -42.7100 -38.9063 -38.9063 -21.6491 -21.6491 -21.1609 -21.1609 -21.1135 -21.1135 -5.9465 -5.9465 -5.3481 -5.3481 3.2890 3.2890 3.9386 3.9386 4.4799 4.4799 4.7938 4.7938 5.8151 5.8151 6.0193 6.0193 8.6817 8.6817 8.7857 8.7857 9.2506 9.2506 10.5797 10.5797 k = 0.5200 0.1547-0.0287 ( 8582 PWs) bands (ev): -42.7102 -42.7102 -38.9063 -38.9063 -21.6487 -21.6487 -21.1607 -21.1607 -21.1126 -21.1126 -5.9573 -5.9573 -5.3516 -5.3516 3.2783 3.2783 3.9994 3.9994 4.4767 4.4767 4.7424 4.7424 5.8875 5.8875 6.0475 6.0475 8.6847 8.6847 8.7588 8.7588 9.2253 9.2253 10.6193 10.6193 k = 0.5167 0.1537-0.0087 ( 8576 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6483 -21.6483 -21.1605 -21.1605 -21.1118 -21.1118 -5.9666 -5.9666 -5.3546 -5.3546 3.2691 3.2691 4.0599 4.0599 4.4739 4.4739 4.6897 4.6897 5.9506 5.9506 6.0731 6.0731 8.6855 8.6855 8.7353 8.7353 9.2033 9.2033 10.6558 10.6558 k = 0.5133 0.1527 0.0112 ( 8566 PWs) bands (ev): -42.7103 -42.7103 -38.9063 -38.9063 -21.6480 -21.6480 -21.1604 -21.1604 -21.1111 -21.1111 -5.9741 -5.9741 -5.3570 -5.3570 3.2615 3.2615 4.1196 4.1196 4.4713 4.4713 4.6365 4.6365 6.0025 6.0025 6.0964 6.0964 8.6847 8.6847 8.7154 8.7154 9.1852 9.1852 10.6879 10.6879 k = 0.5100 0.1517 0.0311 ( 8562 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6478 -21.6478 -21.1603 -21.1603 -21.1106 -21.1106 -5.9801 -5.9801 -5.3589 -5.3589 3.2555 3.2555 4.1777 4.1777 4.4689 4.4689 4.5840 4.5840 6.0417 6.0417 6.1175 6.1175 8.6829 8.6829 8.6996 8.6996 9.1711 9.1711 10.7143 10.7143 k = 0.5067 0.1507 0.0511 ( 8556 PWs) bands (ev): -42.7104 -42.7104 -38.9063 -38.9063 -21.6477 -21.6477 -21.1602 -21.1602 -21.1102 -21.1102 -5.9843 -5.9843 -5.3603 -5.3603 3.2512 3.2512 4.2321 4.2321 4.4656 4.4656 4.5350 4.5350 6.0678 6.0678 6.1355 6.1355 8.6808 8.6808 8.6882 8.6882 9.1611 9.1611 10.7336 10.7336 k = 0.5033 0.1497 0.0710 ( 8566 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6476 -21.6476 -21.1602 -21.1602 -21.1100 -21.1100 -5.9868 -5.9868 -5.3611 -5.3611 3.2486 3.2486 4.2771 4.2771 4.4583 4.4583 4.4985 4.4985 6.0822 6.0822 6.1480 6.1480 8.6791 8.6791 8.6814 8.6814 9.1551 9.1551 10.7440 10.7440 k = 0.5000 0.1487 0.0909 ( 8552 PWs) bands (ev): -42.7105 -42.7105 -38.9063 -38.9063 -21.6475 -21.6475 -21.1602 -21.1602 -21.1099 -21.1099 -5.9877 -5.9877 -5.3614 -5.3614 3.2477 3.2477 4.2972 4.2972 4.4500 4.4500 4.4872 4.4872 6.0867 6.0867 6.1525 6.1525 8.6780 8.6780 8.6796 8.6796 9.1531 9.1531 10.7465 10.7465 k = 0.5000-0.7662-0.4685 ( 8578 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1510 -5.1510 -4.8945 -4.8945 2.2712 2.2712 3.1387 3.1387 3.6684 3.6684 4.3129 4.3129 4.5853 4.5853 5.2156 5.2156 8.2558 8.2558 9.7683 9.7683 9.9571 9.9571 10.6613 10.6613 k = 0.5174-0.7579-0.4634 ( 8579 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1508 -5.1508 -4.8947 -4.8947 2.2700 2.2700 3.1342 3.1342 3.6748 3.6748 4.3136 4.3136 4.5866 4.5866 5.2146 5.2146 8.2541 8.2541 9.7685 9.7685 9.9570 9.9570 10.6628 10.6628 k = 0.5348-0.7496-0.4584 ( 8574 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1501 -5.1501 -4.8955 -4.8955 2.2665 2.2665 3.1214 3.1214 3.6935 3.6935 4.3155 4.3155 4.5904 4.5904 5.2117 5.2117 8.2492 8.2492 9.7691 9.7691 9.9568 9.9568 10.6674 10.6674 k = 0.5522-0.7414-0.4533 ( 8569 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1489 -5.1489 -4.8967 -4.8967 2.2608 2.2608 3.1019 3.1019 3.7227 3.7227 4.3188 4.3188 4.5968 4.5968 5.2068 5.2068 8.2410 8.2410 9.7700 9.7700 9.9565 9.9565 10.6750 10.6750 k = 0.5696-0.7331-0.4483 ( 8561 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1473 -5.1473 -4.8985 -4.8985 2.2530 2.2530 3.0776 3.0776 3.7604 3.7604 4.3234 4.3234 4.6055 4.6055 5.2000 5.2000 8.2296 8.2296 9.7712 9.7712 9.9561 9.9561 10.6856 10.6856 k = 0.5870-0.7249-0.4432 ( 8565 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6863 -21.6863 -21.2037 -21.2037 -21.1480 -21.1480 -5.1452 -5.1452 -4.9008 -4.9008 2.2434 2.2434 3.0504 3.0504 3.8045 3.8045 4.3292 4.3292 4.6164 4.6164 5.1913 5.1913 8.2153 8.2153 9.7727 9.7727 9.9555 9.9555 10.6990 10.6990 k = 0.6044-0.7166-0.4382 ( 8571 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2037 -21.2037 -21.1480 -21.1480 -5.1427 -5.1427 -4.9035 -4.9035 2.2320 2.2320 3.0216 3.0216 3.8537 3.8537 4.3363 4.3363 4.6292 4.6292 5.1810 5.1810 8.1980 8.1980 9.7744 9.7744 9.9548 9.9548 10.7153 10.7153 k = 0.6218-0.7083-0.4331 ( 8569 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1480 -21.1480 -5.1397 -5.1397 -4.9068 -4.9068 2.2193 2.2193 2.9923 2.9923 3.9065 3.9065 4.3447 4.3447 4.6437 4.6437 5.1689 5.1689 8.1781 8.1781 9.7762 9.7762 9.9540 9.9540 10.7343 10.7343 k = 0.6391-0.7001-0.4280 ( 8576 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1480 -21.1480 -5.1363 -5.1363 -4.9105 -4.9105 2.2054 2.2054 2.9630 2.9630 3.9621 3.9621 4.3542 4.3542 4.6596 4.6596 5.1553 5.1553 8.1558 8.1558 9.7782 9.7782 9.9530 9.9530 10.7557 10.7557 k = 0.6565-0.6918-0.4230 ( 8578 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2036 -21.2036 -21.1480 -21.1480 -5.1325 -5.1325 -4.9147 -4.9147 2.1907 2.1907 2.9344 2.9344 4.0197 4.0197 4.3650 4.3650 4.6765 4.6765 5.1403 5.1403 8.1313 8.1313 9.7801 9.7801 9.9519 9.9519 10.7796 10.7796 k = 0.6739-0.6836-0.4179 ( 8572 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6862 -21.6862 -21.2035 -21.2035 -21.1480 -21.1480 -5.1283 -5.1283 -4.9194 -4.9194 2.1754 2.1754 2.9067 2.9067 4.0786 4.0786 4.3768 4.3768 4.6941 4.6941 5.1240 5.1240 8.1050 8.1050 9.7819 9.7819 9.9505 9.9505 10.8055 10.8055 k = 0.6913-0.6753-0.4129 ( 8559 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6861 -21.6861 -21.2035 -21.2035 -21.1480 -21.1480 -5.1237 -5.1237 -4.9245 -4.9245 2.1600 2.1600 2.8801 2.8801 4.1382 4.1382 4.3897 4.3897 4.7120 4.7120 5.1066 5.1066 8.0772 8.0772 9.7837 9.7837 9.9491 9.9491 10.8333 10.8333 k = 0.7087-0.6670-0.4078 ( 8554 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6861 -21.6861 -21.2035 -21.2035 -21.1480 -21.1480 -5.1188 -5.1188 -4.9301 -4.9301 2.1446 2.1446 2.8549 2.8549 4.1981 4.1981 4.4037 4.4037 4.7297 4.7297 5.0882 5.0882 8.0484 8.0484 9.7853 9.7853 9.9474 9.9474 10.8626 10.8626 k = 0.7261-0.6588-0.4028 ( 8546 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6861 -21.6861 -21.2034 -21.2034 -21.1480 -21.1480 -5.1135 -5.1135 -4.9361 -4.9361 2.1295 2.1295 2.8312 2.8312 4.2576 4.2576 4.4186 4.4186 4.7468 4.7468 5.0691 5.0691 8.0190 8.0190 9.7867 9.7867 9.9456 9.9456 10.8931 10.8931 k = 0.7435-0.6505-0.3977 ( 8553 PWs) bands (ev): -42.7010 -42.7010 -38.9050 -38.9050 -21.6860 -21.6860 -21.2034 -21.2034 -21.1480 -21.1480 -5.1078 -5.1078 -4.9425 -4.9425 2.1151 2.1151 2.8089 2.8089 4.3163 4.3163 4.4346 4.4346 4.7629 4.7629 5.0494 5.0494 7.9895 7.9895 9.7878 9.7878 9.9436 9.9436 10.9243 10.9243 k = 0.7609-0.6422-0.3927 ( 8559 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6860 -21.6860 -21.2033 -21.2033 -21.1480 -21.1480 -5.1019 -5.1019 -4.9493 -4.9493 2.1015 2.1015 2.7883 2.7883 4.3730 4.3730 4.4520 4.4520 4.7776 4.7776 5.0295 5.0295 7.9603 7.9603 9.7887 9.7887 9.9415 9.9415 10.9558 10.9558 k = 0.7783-0.6340-0.3876 ( 8549 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6860 -21.6860 -21.2033 -21.2033 -21.1480 -21.1480 -5.0957 -5.0957 -4.9565 -4.9565 2.0890 2.0890 2.7692 2.7692 4.4257 4.4257 4.4725 4.4725 4.7903 4.7903 5.0094 5.0094 7.9320 7.9320 9.7893 9.7893 9.9393 9.9393 10.9871 10.9871 k = 0.7957-0.6257-0.3826 ( 8557 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6859 -21.6859 -21.2032 -21.2032 -21.1480 -21.1480 -5.0892 -5.0892 -4.9641 -4.9641 2.0777 2.0777 2.7519 2.7519 4.4662 4.4662 4.5033 4.5033 4.8008 4.8008 4.9897 4.9897 7.9052 7.9052 9.7895 9.7895 9.9370 9.9370 11.0176 11.0176 k = 0.8131-0.6175-0.3775 ( 8565 PWs) bands (ev): -42.7011 -42.7011 -38.9050 -38.9050 -21.6859 -21.6859 -21.2031 -21.2031 -21.1480 -21.1480 -5.0825 -5.0825 -4.9720 -4.9720 2.0679 2.0679 2.7362 2.7362 4.4906 4.4906 4.5477 4.5477 4.8087 4.8087 4.9706 4.9706 7.8804 7.8804 9.7895 9.7895 9.9345 9.9345 11.0469 11.0469 Writing output data file LiScS2.save init_run : 0.39s CPU 0.52s WALL ( 1 calls) electrons : 279.41s CPU 281.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 279.40s CPU 281.34s 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 : 0.09s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 332 calls) cegterg : 247.98s CPU 249.41s WALL ( 384 calls) Called by sum_band: Called by *egterg: h_psi : 224.74s CPU 226.01s WALL ( 6719 calls) s_psi : 3.64s CPU 3.63s WALL ( 6719 calls) g_psi : 0.28s CPU 0.31s WALL ( 6003 calls) cdiaghg : 29.93s CPU 30.19s WALL ( 6335 calls) cegterg:over : 5.56s CPU 5.64s WALL ( 6003 calls) cegterg:upda : 6.72s CPU 6.47s WALL ( 6003 calls) cegterg:last : 2.44s CPU 2.59s WALL ( 1120 calls) cdiaghg:chol : 1.77s CPU 1.79s WALL ( 6335 calls) cdiaghg:inve : 0.82s CPU 0.95s WALL ( 6335 calls) cdiaghg:para : 1.80s CPU 1.69s WALL ( 12670 calls) Called by h_psi: h_psi:vloc : 215.67s CPU 216.94s WALL ( 6719 calls) h_psi:vnl : 8.78s CPU 8.78s WALL ( 6719 calls) add_vuspsi : 4.17s CPU 4.23s WALL ( 6719 calls) General routines calbec : 4.58s CPU 4.53s WALL ( 6719 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 202.83s CPU 204.07s WALL ( 517508 calls) davcio : 0.21s CPU 0.35s WALL ( 664 calls) Parallel routines fft_scatter : 42.89s CPU 42.99s WALL ( 517523 calls) PWSCF : 4m57.74s CPU 5m23.80s WALL This run was terminated on: 20:54:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=