Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:59:50 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: ./Li4HN.save/ 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 110 110 30 3107 3107 449 Max 111 111 31 3110 3110 452 Sum 3983 3983 1101 111905 111905 16223 bravais-lattice index = 14 lattice parameter (alat) = 11.3821 a.u. unit-cell volume = 792.5079 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 11.382115 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.672253 celldm(5)= -0.672253 celldm(6)= 0.344507 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.344507 0.938784 0.000000 ) a(3) = ( -0.672253 -0.469392 0.572492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.366971 0.873375 ) b(2) = ( 0.000000 1.065208 0.873375 ) b(3) = ( 0.000000 0.000000 1.746751 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0000000 0.0000000 0.0189864), wk = 0.0031847 k( 3) = ( 0.0000000 0.0000000 0.0379728), wk = 0.0031847 k( 4) = ( 0.0000000 0.0000000 0.0569593), wk = 0.0031847 k( 5) = ( 0.0000000 0.0000000 0.0759457), wk = 0.0031847 k( 6) = ( 0.0000000 0.0000000 0.0949321), wk = 0.0031847 k( 7) = ( 0.0000000 0.0000000 0.1139185), wk = 0.0031847 k( 8) = ( 0.0000000 0.0000000 0.1329049), wk = 0.0031847 k( 9) = ( 0.0000000 0.0000000 0.1518914), wk = 0.0031847 k( 10) = ( 0.0000000 0.0000000 0.1708778), wk = 0.0031847 k( 11) = ( 0.0000000 0.0000000 0.1898642), wk = 0.0031847 k( 12) = ( 0.0000000 0.0000000 0.2088506), wk = 0.0031847 k( 13) = ( 0.0000000 0.0000000 0.2278370), wk = 0.0031847 k( 14) = ( 0.0000000 0.0000000 0.2468235), wk = 0.0031847 k( 15) = ( 0.0000000 0.0000000 0.2658099), wk = 0.0031847 k( 16) = ( 0.0000000 0.0000000 0.2847963), wk = 0.0031847 k( 17) = ( 0.0000000 0.0000000 0.3037827), wk = 0.0031847 k( 18) = ( 0.0000000 0.0000000 0.3227691), wk = 0.0031847 k( 19) = ( 0.0000000 0.0000000 0.3417556), wk = 0.0031847 k( 20) = ( 0.0000000 0.0000000 0.3607420), wk = 0.0031847 k( 21) = ( 0.0000000 0.0000000 0.3797284), wk = 0.0031847 k( 22) = ( 0.0000000 0.0000000 0.3987148), wk = 0.0031847 k( 23) = ( 0.0000000 0.0000000 0.4177012), wk = 0.0031847 k( 24) = ( 0.0000000 0.0000000 0.4366877), wk = 0.0031847 k( 25) = ( 0.0000000 0.0000000 0.4556741), wk = 0.0031847 k( 26) = ( 0.0000000 0.0000000 0.4746605), wk = 0.0031847 k( 27) = ( 0.0000000 0.0000000 0.4936469), wk = 0.0031847 k( 28) = ( 0.0000000 0.0000000 0.5126333), wk = 0.0031847 k( 29) = ( 0.0000000 0.0000000 0.5316198), wk = 0.0031847 k( 30) = ( 0.0000000 0.0000000 0.5506062), wk = 0.0031847 k( 31) = ( 0.0000000 0.0000000 0.5695926), wk = 0.0031847 k( 32) = ( 0.0000000 0.0000000 0.5885790), wk = 0.0031847 k( 33) = ( 0.0000000 0.0000000 0.6075655), wk = 0.0031847 k( 34) = ( 0.0000000 0.0000000 0.6265519), wk = 0.0031847 k( 35) = ( 0.0000000 0.0000000 0.6455383), wk = 0.0031847 k( 36) = ( 0.0000000 0.0000000 0.6645247), wk = 0.0031847 k( 37) = ( 0.0000000 0.0000000 0.6835111), wk = 0.0031847 k( 38) = ( 0.0000000 0.0000000 0.7024975), wk = 0.0031847 k( 39) = ( 0.0000000 0.0000000 0.7214840), wk = 0.0031847 k( 40) = ( 0.0000000 0.0000000 0.7404704), wk = 0.0031847 k( 41) = ( 0.0000000 0.0000000 0.7594568), wk = 0.0031847 k( 42) = ( 0.0000000 0.0000000 0.7784432), wk = 0.0031847 k( 43) = ( 0.0000000 0.0000000 0.7974297), wk = 0.0031847 k( 44) = ( 0.0000000 0.0000000 0.8164161), wk = 0.0031847 k( 45) = ( 0.0000000 0.0000000 0.8354025), wk = 0.0031847 k( 46) = ( 0.0000000 0.0000000 0.8543889), wk = 0.0031847 k( 47) = ( 0.0000000 0.0000000 0.8733753), wk = 0.0031847 k( 48) = ( 0.0000000 0.0000000 0.8733753), wk = 0.0031847 k( 49) = ( -0.0101570 0.0145466 0.8733753), wk = 0.0031847 k( 50) = ( -0.0203139 0.0290932 0.8733753), wk = 0.0031847 k( 51) = ( -0.0304709 0.0436398 0.8733753), wk = 0.0031847 k( 52) = ( -0.0406279 0.0581864 0.8733753), wk = 0.0031847 k( 53) = ( -0.0507848 0.0727330 0.8733753), wk = 0.0031847 k( 54) = ( -0.0609418 0.0872796 0.8733753), wk = 0.0031847 k( 55) = ( -0.0710988 0.1018262 0.8733753), wk = 0.0031847 k( 56) = ( -0.0812557 0.1163728 0.8733753), wk = 0.0031847 k( 57) = ( -0.0914127 0.1309193 0.8733753), wk = 0.0031847 k( 58) = ( -0.1015696 0.1454659 0.8733753), wk = 0.0031847 k( 59) = ( -0.1117266 0.1600125 0.8733753), wk = 0.0031847 k( 60) = ( -0.1218836 0.1745591 0.8733753), wk = 0.0031847 k( 61) = ( -0.1218836 0.1745591 0.8733753), wk = 0.0031847 k( 62) = ( -0.1294459 0.1853897 0.8601658), wk = 0.0031847 k( 63) = ( -0.1370082 0.1962204 0.8469563), wk = 0.0031847 k( 64) = ( -0.1445705 0.2070510 0.8337468), wk = 0.0031847 k( 65) = ( -0.1521329 0.2178816 0.8205373), wk = 0.0031847 k( 66) = ( -0.1596952 0.2287122 0.8073278), wk = 0.0031847 k( 67) = ( -0.1672575 0.2395428 0.7941183), wk = 0.0031847 k( 68) = ( -0.1748199 0.2503734 0.7809088), wk = 0.0031847 k( 69) = ( -0.1823822 0.2612040 0.7676993), wk = 0.0031847 k( 70) = ( -0.1899445 0.2720346 0.7544898), wk = 0.0031847 k( 71) = ( -0.1975069 0.2828652 0.7412803), wk = 0.0031847 k( 72) = ( -0.2050692 0.2936959 0.7280708), wk = 0.0031847 k( 73) = ( -0.2126315 0.3045265 0.7148613), wk = 0.0031847 k( 74) = ( -0.2201938 0.3153571 0.7016518), wk = 0.0031847 k( 75) = ( -0.2277562 0.3261877 0.6884423), wk = 0.0031847 k( 76) = ( -0.2353185 0.3370183 0.6752328), wk = 0.0031847 k( 77) = ( -0.2428808 0.3478489 0.6620233), wk = 0.0031847 k( 78) = ( -0.2504432 0.3586795 0.6488138), wk = 0.0031847 k( 79) = ( -0.2580055 0.3695101 0.6356043), wk = 0.0031847 k( 80) = ( -0.2655678 0.3803408 0.6223948), wk = 0.0031847 k( 81) = ( -0.2731301 0.3911714 0.6091853), wk = 0.0031847 k( 82) = ( -0.2806925 0.4020020 0.5959758), wk = 0.0031847 k( 83) = ( -0.2882548 0.4128326 0.5827663), wk = 0.0031847 k( 84) = ( -0.2958171 0.4236632 0.5695568), wk = 0.0031847 k( 85) = ( -0.3033794 0.4344938 0.5563473), wk = 0.0031847 k( 86) = ( -0.3109418 0.4453244 0.5431378), wk = 0.0031847 k( 87) = ( -0.3109418 0.4453244 0.5431378), wk = 0.0031847 k( 88) = ( -0.3033578 0.4344629 0.5298905), wk = 0.0031847 k( 89) = ( -0.2957739 0.4236013 0.5166432), wk = 0.0031847 k( 90) = ( -0.2881899 0.4127397 0.5033960), wk = 0.0031847 k( 91) = ( -0.2806060 0.4018781 0.4901487), wk = 0.0031847 k( 92) = ( -0.2730221 0.3910166 0.4769014), wk = 0.0031847 k( 93) = ( -0.2654381 0.3801550 0.4636542), wk = 0.0031847 k( 94) = ( -0.2578542 0.3692934 0.4504069), wk = 0.0031847 k( 95) = ( -0.2502702 0.3584319 0.4371597), wk = 0.0031847 k( 96) = ( -0.2426863 0.3475703 0.4239124), wk = 0.0031847 k( 97) = ( -0.2351023 0.3367087 0.4106651), wk = 0.0031847 k( 98) = ( -0.2275184 0.3258471 0.3974179), wk = 0.0031847 k( 99) = ( -0.2199344 0.3149856 0.3841706), wk = 0.0031847 k( 100) = ( -0.2123505 0.3041240 0.3709234), wk = 0.0031847 k( 101) = ( -0.2047665 0.2932624 0.3576761), wk = 0.0031847 k( 102) = ( -0.1971826 0.2824008 0.3444288), wk = 0.0031847 k( 103) = ( -0.1895987 0.2715393 0.3311816), wk = 0.0031847 k( 104) = ( -0.1820147 0.2606777 0.3179343), wk = 0.0031847 k( 105) = ( -0.1744308 0.2498161 0.3046870), wk = 0.0031847 k( 106) = ( -0.1668468 0.2389546 0.2914398), wk = 0.0031847 k( 107) = ( -0.1592629 0.2280930 0.2781925), wk = 0.0031847 k( 108) = ( -0.1516789 0.2172314 0.2649453), wk = 0.0031847 k( 109) = ( -0.1440950 0.2063699 0.2516980), wk = 0.0031847 k( 110) = ( -0.1365110 0.1955083 0.2384507), wk = 0.0031847 k( 111) = ( -0.1289271 0.1846467 0.2252035), wk = 0.0031847 k( 112) = ( -0.1213431 0.1737851 0.2119562), wk = 0.0031847 k( 113) = ( -0.1137592 0.1629236 0.1987089), wk = 0.0031847 k( 114) = ( -0.1061752 0.1520620 0.1854617), wk = 0.0031847 k( 115) = ( -0.0985913 0.1412004 0.1722144), wk = 0.0031847 k( 116) = ( -0.0910074 0.1303389 0.1589671), wk = 0.0031847 k( 117) = ( -0.0834234 0.1194773 0.1457199), wk = 0.0031847 k( 118) = ( -0.0758395 0.1086157 0.1324726), wk = 0.0031847 k( 119) = ( -0.0682555 0.0977541 0.1192254), wk = 0.0031847 k( 120) = ( -0.0606716 0.0868926 0.1059781), wk = 0.0031847 k( 121) = ( -0.0530876 0.0760310 0.0927308), wk = 0.0031847 k( 122) = ( -0.0455037 0.0651694 0.0794836), wk = 0.0031847 k( 123) = ( -0.0379197 0.0543079 0.0662363), wk = 0.0031847 k( 124) = ( -0.0303358 0.0434463 0.0529890), wk = 0.0031847 k( 125) = ( -0.0227518 0.0325847 0.0397418), wk = 0.0031847 k( 126) = ( -0.0151679 0.0217231 0.0264945), wk = 0.0031847 k( 127) = ( -0.0075839 0.0108616 0.0132473), wk = 0.0031847 k( 128) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 130) = ( 0.0156250 0.0109099 -0.0000000), wk = 0.0031847 k( 131) = ( 0.0312500 0.0218199 -0.0000000), wk = 0.0031847 k( 132) = ( 0.0468750 0.0327298 -0.0000000), wk = 0.0031847 k( 133) = ( 0.0625000 0.0436398 -0.0000000), wk = 0.0031847 k( 134) = ( 0.0781250 0.0545497 -0.0000000), wk = 0.0031847 k( 135) = ( 0.0937500 0.0654597 -0.0000000), wk = 0.0031847 k( 136) = ( 0.1093750 0.0763696 -0.0000000), wk = 0.0031847 k( 137) = ( 0.1250000 0.0872796 -0.0000000), wk = 0.0031847 k( 138) = ( 0.1406250 0.0981895 -0.0000000), wk = 0.0031847 k( 139) = ( 0.1562500 0.1090995 -0.0000000), wk = 0.0031847 k( 140) = ( 0.1718750 0.1200094 -0.0000000), wk = 0.0031847 k( 141) = ( 0.1875000 0.1309194 -0.0000000), wk = 0.0031847 k( 142) = ( 0.2031250 0.1418293 -0.0000000), wk = 0.0031847 k( 143) = ( 0.2187500 0.1527392 -0.0000000), wk = 0.0031847 k( 144) = ( 0.2343750 0.1636492 -0.0000000), wk = 0.0031847 k( 145) = ( 0.2500000 0.1745591 -0.0000000), wk = 0.0031847 k( 146) = ( 0.2656250 0.1854691 -0.0000000), wk = 0.0031847 k( 147) = ( 0.2812500 0.1963790 -0.0000000), wk = 0.0031847 k( 148) = ( 0.2968750 0.2072890 -0.0000000), wk = 0.0031847 k( 149) = ( 0.3125000 0.2181989 -0.0000000), wk = 0.0031847 k( 150) = ( 0.3281250 0.2291089 -0.0000000), wk = 0.0031847 k( 151) = ( 0.3437500 0.2400188 -0.0000000), wk = 0.0031847 k( 152) = ( 0.3593750 0.2509288 -0.0000000), wk = 0.0031847 k( 153) = ( 0.3750000 0.2618387 -0.0000000), wk = 0.0031847 k( 154) = ( 0.3906250 0.2727486 -0.0000000), wk = 0.0031847 k( 155) = ( 0.4062500 0.2836586 -0.0000000), wk = 0.0031847 k( 156) = ( 0.4218750 0.2945685 -0.0000000), wk = 0.0031847 k( 157) = ( 0.4375000 0.3054785 -0.0000000), wk = 0.0031847 k( 158) = ( 0.4531250 0.3163884 -0.0000000), wk = 0.0031847 k( 159) = ( 0.4687500 0.3272984 -0.0000000), wk = 0.0031847 k( 160) = ( 0.4843750 0.3382083 -0.0000000), wk = 0.0031847 k( 161) = ( 0.5000000 0.3491183 -0.0000000), wk = 0.0031847 k( 162) = ( 0.5000000 0.3491183 -0.0000000), wk = 0.0031847 k( 163) = ( 0.4924377 0.3599489 0.0132095), wk = 0.0031847 k( 164) = ( 0.4848753 0.3707795 0.0264190), wk = 0.0031847 k( 165) = ( 0.4773130 0.3816101 0.0396285), wk = 0.0031847 k( 166) = ( 0.4697507 0.3924407 0.0528380), wk = 0.0031847 k( 167) = ( 0.4621884 0.4032713 0.0660475), wk = 0.0031847 k( 168) = ( 0.4546260 0.4141019 0.0792570), wk = 0.0031847 k( 169) = ( 0.4470637 0.4249325 0.0924665), wk = 0.0031847 k( 170) = ( 0.4395014 0.4357632 0.1056760), wk = 0.0031847 k( 171) = ( 0.4319390 0.4465938 0.1188855), wk = 0.0031847 k( 172) = ( 0.4243767 0.4574244 0.1320950), wk = 0.0031847 k( 173) = ( 0.4168144 0.4682550 0.1453045), wk = 0.0031847 k( 174) = ( 0.4092521 0.4790856 0.1585140), wk = 0.0031847 k( 175) = ( 0.4016897 0.4899162 0.1717235), wk = 0.0031847 k( 176) = ( 0.3941274 0.5007468 0.1849330), wk = 0.0031847 k( 177) = ( 0.3865651 0.5115774 0.1981425), wk = 0.0031847 k( 178) = ( 0.3790027 0.5224081 0.2113520), wk = 0.0031847 k( 179) = ( 0.3714404 0.5332387 0.2245616), wk = 0.0031847 k( 180) = ( 0.3638781 0.5440693 0.2377711), wk = 0.0031847 k( 181) = ( 0.3563157 0.5548999 0.2509806), wk = 0.0031847 k( 182) = ( 0.3487534 0.5657305 0.2641900), wk = 0.0031847 k( 183) = ( 0.3411911 0.5765611 0.2773996), wk = 0.0031847 k( 184) = ( 0.3336288 0.5873917 0.2906091), wk = 0.0031847 k( 185) = ( 0.3260664 0.5982223 0.3038186), wk = 0.0031847 k( 186) = ( 0.3185041 0.6090529 0.3170281), wk = 0.0031847 k( 187) = ( 0.3109418 0.6198836 0.3302376), wk = 0.0031847 k( 188) = ( 0.3109418 0.6198836 0.3302376), wk = 0.0031847 k( 189) = ( 0.2936672 0.6150347 0.3361515), wk = 0.0031847 k( 190) = ( 0.2763927 0.6101858 0.3420654), wk = 0.0031847 k( 191) = ( 0.2591181 0.6053370 0.3479792), wk = 0.0031847 k( 192) = ( 0.2418436 0.6004881 0.3538931), wk = 0.0031847 k( 193) = ( 0.2245691 0.5956392 0.3598070), wk = 0.0031847 k( 194) = ( 0.2072945 0.5907904 0.3657209), wk = 0.0031847 k( 195) = ( 0.1900200 0.5859415 0.3716348), wk = 0.0031847 k( 196) = ( 0.1727454 0.5810926 0.3775487), wk = 0.0031847 k( 197) = ( 0.1554709 0.5762438 0.3834626), wk = 0.0031847 k( 198) = ( 0.1381963 0.5713949 0.3893765), wk = 0.0031847 k( 199) = ( 0.1209218 0.5665460 0.3952904), wk = 0.0031847 k( 200) = ( 0.1036473 0.5616972 0.4012043), wk = 0.0031847 k( 201) = ( 0.0863727 0.5568483 0.4071182), wk = 0.0031847 k( 202) = ( 0.0690982 0.5519995 0.4130321), wk = 0.0031847 k( 203) = ( 0.0518236 0.5471506 0.4189460), wk = 0.0031847 k( 204) = ( 0.0345491 0.5423017 0.4248599), wk = 0.0031847 k( 205) = ( 0.0172745 0.5374529 0.4307738), wk = 0.0031847 k( 206) = ( 0.0000000 0.5326040 0.4366877), wk = 0.0031847 k( 207) = ( 0.0000000 0.5326040 0.4366877), wk = 0.0031847 k( 208) = ( 0.0075758 0.5217541 0.4499206), wk = 0.0031847 k( 209) = ( 0.0151515 0.5109043 0.4631536), wk = 0.0031847 k( 210) = ( 0.0227273 0.5000545 0.4763865), wk = 0.0031847 k( 211) = ( 0.0303030 0.4892046 0.4896195), wk = 0.0031847 k( 212) = ( 0.0378788 0.4783548 0.5028525), wk = 0.0031847 k( 213) = ( 0.0454546 0.4675049 0.5160854), wk = 0.0031847 k( 214) = ( 0.0530303 0.4566551 0.5293184), wk = 0.0031847 k( 215) = ( 0.0606061 0.4458052 0.5425513), wk = 0.0031847 k( 216) = ( 0.0681818 0.4349554 0.5557843), wk = 0.0031847 k( 217) = ( 0.0757576 0.4241055 0.5690173), wk = 0.0031847 k( 218) = ( 0.0833333 0.4132557 0.5822502), wk = 0.0031847 k( 219) = ( 0.0909091 0.4024059 0.5954832), wk = 0.0031847 k( 220) = ( 0.0984848 0.3915560 0.6087161), wk = 0.0031847 k( 221) = ( 0.1060606 0.3807062 0.6219491), wk = 0.0031847 k( 222) = ( 0.1136364 0.3698563 0.6351821), wk = 0.0031847 k( 223) = ( 0.1212121 0.3590065 0.6484150), wk = 0.0031847 k( 224) = ( 0.1287879 0.3481566 0.6616480), wk = 0.0031847 k( 225) = ( 0.1363636 0.3373068 0.6748809), wk = 0.0031847 k( 226) = ( 0.1439394 0.3264570 0.6881139), wk = 0.0031847 k( 227) = ( 0.1515151 0.3156071 0.7013469), wk = 0.0031847 k( 228) = ( 0.1590909 0.3047573 0.7145798), wk = 0.0031847 k( 229) = ( 0.1666667 0.2939074 0.7278128), wk = 0.0031847 k( 230) = ( 0.1742424 0.2830576 0.7410457), wk = 0.0031847 k( 231) = ( 0.1818182 0.2722077 0.7542787), wk = 0.0031847 k( 232) = ( 0.1893939 0.2613579 0.7675117), wk = 0.0031847 k( 233) = ( 0.1969697 0.2505080 0.7807446), wk = 0.0031847 k( 234) = ( 0.2045454 0.2396582 0.7939776), wk = 0.0031847 k( 235) = ( 0.2121212 0.2288084 0.8072105), wk = 0.0031847 k( 236) = ( 0.2196970 0.2179585 0.8204435), wk = 0.0031847 k( 237) = ( 0.2272727 0.2071087 0.8336765), wk = 0.0031847 k( 238) = ( 0.2348485 0.1962588 0.8469094), wk = 0.0031847 k( 239) = ( 0.2424242 0.1854090 0.8601424), wk = 0.0031847 k( 240) = ( 0.2500000 0.1745591 0.8733753), wk = 0.0031847 k( 241) = ( 0.2500000 0.1745591 0.8733753), wk = 0.0031847 k( 242) = ( 0.2625000 0.1832871 0.8627303), wk = 0.0031847 k( 243) = ( 0.2750000 0.1920150 0.8520853), wk = 0.0031847 k( 244) = ( 0.2875000 0.2007430 0.8414403), wk = 0.0031847 k( 245) = ( 0.3000000 0.2094710 0.8307953), wk = 0.0031847 k( 246) = ( 0.3125000 0.2181989 0.8201503), wk = 0.0031847 k( 247) = ( 0.3250000 0.2269269 0.8095053), wk = 0.0031847 k( 248) = ( 0.3375000 0.2356548 0.7988603), wk = 0.0031847 k( 249) = ( 0.3500000 0.2443828 0.7882152), wk = 0.0031847 k( 250) = ( 0.3625000 0.2531107 0.7775703), wk = 0.0031847 k( 251) = ( 0.3750000 0.2618387 0.7669252), wk = 0.0031847 k( 252) = ( 0.3875000 0.2705667 0.7562802), wk = 0.0031847 k( 253) = ( 0.4000000 0.2792946 0.7456352), wk = 0.0031847 k( 254) = ( 0.4125000 0.2880226 0.7349902), wk = 0.0031847 k( 255) = ( 0.4250000 0.2967505 0.7243452), wk = 0.0031847 k( 256) = ( 0.4375000 0.3054785 0.7137002), wk = 0.0031847 k( 257) = ( 0.4500000 0.3142064 0.7030552), wk = 0.0031847 k( 258) = ( 0.4625000 0.3229344 0.6924102), wk = 0.0031847 k( 259) = ( 0.4750000 0.3316624 0.6817652), wk = 0.0031847 k( 260) = ( 0.4875000 0.3403903 0.6711201), wk = 0.0031847 k( 261) = ( 0.5000000 0.3491183 0.6604751), wk = 0.0031847 k( 262) = ( 0.5000000 0.3491183 0.6604751), wk = 0.0031847 k( 263) = ( 0.5000000 0.3491183 0.6416044), wk = 0.0031847 k( 264) = ( 0.5000000 0.3491183 0.6227337), wk = 0.0031847 k( 265) = ( 0.5000000 0.3491183 0.6038630), wk = 0.0031847 k( 266) = ( 0.5000000 0.3491183 0.5849923), wk = 0.0031847 k( 267) = ( 0.5000000 0.3491183 0.5661215), wk = 0.0031847 k( 268) = ( 0.5000000 0.3491183 0.5472508), wk = 0.0031847 k( 269) = ( 0.5000000 0.3491183 0.5283801), wk = 0.0031847 k( 270) = ( 0.5000000 0.3491183 0.5095094), wk = 0.0031847 k( 271) = ( 0.5000000 0.3491183 0.4906387), wk = 0.0031847 k( 272) = ( 0.5000000 0.3491183 0.4717680), wk = 0.0031847 k( 273) = ( 0.5000000 0.3491183 0.4528972), wk = 0.0031847 k( 274) = ( 0.5000000 0.3491183 0.4340265), wk = 0.0031847 k( 275) = ( 0.5000000 0.3491183 0.4151558), wk = 0.0031847 k( 276) = ( 0.5000000 0.3491183 0.3962851), wk = 0.0031847 k( 277) = ( 0.5000000 0.3491183 0.3774144), wk = 0.0031847 k( 278) = ( 0.5000000 0.3491183 0.3585436), wk = 0.0031847 k( 279) = ( 0.5000000 0.3491183 0.3396729), wk = 0.0031847 k( 280) = ( 0.5000000 0.3491183 0.3208022), wk = 0.0031847 k( 281) = ( 0.5000000 0.3491183 0.3019315), wk = 0.0031847 k( 282) = ( 0.5000000 0.3491183 0.2830608), wk = 0.0031847 k( 283) = ( 0.5000000 0.3491183 0.2641900), wk = 0.0031847 k( 284) = ( 0.5000000 0.3491183 0.2453193), wk = 0.0031847 k( 285) = ( 0.5000000 0.3491183 0.2264486), wk = 0.0031847 k( 286) = ( 0.5000000 0.3491183 0.2075779), wk = 0.0031847 k( 287) = ( 0.5000000 0.3491183 0.1887072), wk = 0.0031847 k( 288) = ( 0.5000000 0.3491183 0.1698365), wk = 0.0031847 k( 289) = ( 0.5000000 0.3491183 0.1509657), wk = 0.0031847 k( 290) = ( 0.5000000 0.3491183 0.1320950), wk = 0.0031847 k( 291) = ( 0.5000000 0.3491183 0.1132243), wk = 0.0031847 k( 292) = ( 0.5000000 0.3491183 0.0943536), wk = 0.0031847 k( 293) = ( 0.5000000 0.3491183 0.0754829), wk = 0.0031847 k( 294) = ( 0.5000000 0.3491183 0.0566122), wk = 0.0031847 k( 295) = ( 0.5000000 0.3491183 0.0377414), wk = 0.0031847 k( 296) = ( 0.5000000 0.3491183 0.0188707), wk = 0.0031847 k( 297) = ( 0.5000000 0.3491183 -0.0000000), wk = 0.0031847 k( 298) = ( 0.0000000 0.0000000 0.8733753), wk = 0.0031847 k( 299) = ( 0.0156250 0.0109099 0.8733753), wk = 0.0031847 k( 300) = ( 0.0312500 0.0218199 0.8733753), wk = 0.0031847 k( 301) = ( 0.0468750 0.0327298 0.8733753), wk = 0.0031847 k( 302) = ( 0.0625000 0.0436398 0.8733753), wk = 0.0031847 k( 303) = ( 0.0781250 0.0545497 0.8733753), wk = 0.0031847 k( 304) = ( 0.0937500 0.0654597 0.8733753), wk = 0.0031847 k( 305) = ( 0.1093750 0.0763696 0.8733753), wk = 0.0031847 k( 306) = ( 0.1250000 0.0872796 0.8733753), wk = 0.0031847 k( 307) = ( 0.1406250 0.0981895 0.8733753), wk = 0.0031847 k( 308) = ( 0.1562500 0.1090995 0.8733753), wk = 0.0031847 k( 309) = ( 0.1718750 0.1200094 0.8733753), wk = 0.0031847 k( 310) = ( 0.1875000 0.1309194 0.8733753), wk = 0.0031847 k( 311) = ( 0.2031250 0.1418293 0.8733753), wk = 0.0031847 k( 312) = ( 0.2187500 0.1527392 0.8733753), wk = 0.0031847 k( 313) = ( 0.2343750 0.1636492 0.8733753), wk = 0.0031847 k( 314) = ( 0.2500000 0.1745591 0.8733753), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0000000 0.0000000 0.0108696), wk = 0.0031847 k( 3) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0031847 k( 4) = ( 0.0000000 0.0000000 0.0326087), wk = 0.0031847 k( 5) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0031847 k( 6) = ( 0.0000000 0.0000000 0.0543478), wk = 0.0031847 k( 7) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0031847 k( 8) = ( 0.0000000 0.0000000 0.0760870), wk = 0.0031847 k( 9) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0031847 k( 10) = ( 0.0000000 0.0000000 0.0978261), wk = 0.0031847 k( 11) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0031847 k( 12) = ( 0.0000000 0.0000000 0.1195652), wk = 0.0031847 k( 13) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0031847 k( 14) = ( 0.0000000 0.0000000 0.1413043), wk = 0.0031847 k( 15) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0031847 k( 16) = ( 0.0000000 0.0000000 0.1630435), wk = 0.0031847 k( 17) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0031847 k( 18) = ( 0.0000000 0.0000000 0.1847826), wk = 0.0031847 k( 19) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0031847 k( 20) = ( 0.0000000 0.0000000 0.2065217), wk = 0.0031847 k( 21) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0031847 k( 22) = ( 0.0000000 0.0000000 0.2282609), wk = 0.0031847 k( 23) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0031847 k( 24) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031847 k( 25) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0031847 k( 26) = ( 0.0000000 0.0000000 0.2717391), wk = 0.0031847 k( 27) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0031847 k( 28) = ( 0.0000000 0.0000000 0.2934783), wk = 0.0031847 k( 29) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0031847 k( 30) = ( 0.0000000 0.0000000 0.3152174), wk = 0.0031847 k( 31) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0031847 k( 32) = ( 0.0000000 0.0000000 0.3369565), wk = 0.0031847 k( 33) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0031847 k( 34) = ( 0.0000000 0.0000000 0.3586956), wk = 0.0031847 k( 35) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0031847 k( 36) = ( 0.0000000 0.0000000 0.3804348), wk = 0.0031847 k( 37) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0031847 k( 38) = ( 0.0000000 0.0000000 0.4021739), wk = 0.0031847 k( 39) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0031847 k( 40) = ( 0.0000000 0.0000000 0.4239130), wk = 0.0031847 k( 41) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0031847 k( 42) = ( 0.0000000 0.0000000 0.4456522), wk = 0.0031847 k( 43) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0031847 k( 44) = ( 0.0000000 0.0000000 0.4673913), wk = 0.0031847 k( 45) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0031847 k( 46) = ( 0.0000000 0.0000000 0.4891304), wk = 0.0031847 k( 47) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 48) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 49) = ( -0.0101570 0.0101570 0.5000000), wk = 0.0031847 k( 50) = ( -0.0203139 0.0203139 0.5000000), wk = 0.0031847 k( 51) = ( -0.0304709 0.0304709 0.5000000), wk = 0.0031847 k( 52) = ( -0.0406279 0.0406278 0.5000000), wk = 0.0031847 k( 53) = ( -0.0507848 0.0507848 0.5000000), wk = 0.0031847 k( 54) = ( -0.0609418 0.0609418 0.5000000), wk = 0.0031847 k( 55) = ( -0.0710988 0.0710987 0.5000000), wk = 0.0031847 k( 56) = ( -0.0812557 0.0812557 0.5000000), wk = 0.0031847 k( 57) = ( -0.0914127 0.0914127 0.5000000), wk = 0.0031847 k( 58) = ( -0.1015696 0.1015696 0.5000000), wk = 0.0031847 k( 59) = ( -0.1117266 0.1117266 0.5000000), wk = 0.0031847 k( 60) = ( -0.1218836 0.1218836 0.5000000), wk = 0.0031847 k( 61) = ( -0.1218836 0.1218836 0.5000000), wk = 0.0031847 k( 62) = ( -0.1294459 0.1294459 0.4924377), wk = 0.0031847 k( 63) = ( -0.1370082 0.1370082 0.4848753), wk = 0.0031847 k( 64) = ( -0.1445705 0.1445705 0.4773130), wk = 0.0031847 k( 65) = ( -0.1521329 0.1521329 0.4697507), wk = 0.0031847 k( 66) = ( -0.1596952 0.1596952 0.4621884), wk = 0.0031847 k( 67) = ( -0.1672575 0.1672575 0.4546260), wk = 0.0031847 k( 68) = ( -0.1748199 0.1748199 0.4470637), wk = 0.0031847 k( 69) = ( -0.1823822 0.1823822 0.4395014), wk = 0.0031847 k( 70) = ( -0.1899445 0.1899445 0.4319390), wk = 0.0031847 k( 71) = ( -0.1975069 0.1975069 0.4243767), wk = 0.0031847 k( 72) = ( -0.2050692 0.2050692 0.4168144), wk = 0.0031847 k( 73) = ( -0.2126315 0.2126315 0.4092521), wk = 0.0031847 k( 74) = ( -0.2201938 0.2201938 0.4016897), wk = 0.0031847 k( 75) = ( -0.2277562 0.2277562 0.3941274), wk = 0.0031847 k( 76) = ( -0.2353185 0.2353185 0.3865651), wk = 0.0031847 k( 77) = ( -0.2428808 0.2428808 0.3790027), wk = 0.0031847 k( 78) = ( -0.2504432 0.2504432 0.3714404), wk = 0.0031847 k( 79) = ( -0.2580055 0.2580055 0.3638781), wk = 0.0031847 k( 80) = ( -0.2655678 0.2655678 0.3563157), wk = 0.0031847 k( 81) = ( -0.2731301 0.2731301 0.3487534), wk = 0.0031847 k( 82) = ( -0.2806925 0.2806925 0.3411911), wk = 0.0031847 k( 83) = ( -0.2882548 0.2882548 0.3336288), wk = 0.0031847 k( 84) = ( -0.2958171 0.2958171 0.3260664), wk = 0.0031847 k( 85) = ( -0.3033794 0.3033795 0.3185041), wk = 0.0031847 k( 86) = ( -0.3109418 0.3109418 0.3109418), wk = 0.0031847 k( 87) = ( -0.3109418 0.3109418 0.3109418), wk = 0.0031847 k( 88) = ( -0.3033578 0.3033578 0.3033578), wk = 0.0031847 k( 89) = ( -0.2957739 0.2957739 0.2957739), wk = 0.0031847 k( 90) = ( -0.2881899 0.2881899 0.2881899), wk = 0.0031847 k( 91) = ( -0.2806060 0.2806060 0.2806060), wk = 0.0031847 k( 92) = ( -0.2730221 0.2730221 0.2730221), wk = 0.0031847 k( 93) = ( -0.2654381 0.2654381 0.2654381), wk = 0.0031847 k( 94) = ( -0.2578542 0.2578542 0.2578542), wk = 0.0031847 k( 95) = ( -0.2502702 0.2502702 0.2502702), wk = 0.0031847 k( 96) = ( -0.2426863 0.2426863 0.2426863), wk = 0.0031847 k( 97) = ( -0.2351023 0.2351023 0.2351023), wk = 0.0031847 k( 98) = ( -0.2275184 0.2275184 0.2275184), wk = 0.0031847 k( 99) = ( -0.2199344 0.2199344 0.2199344), wk = 0.0031847 k( 100) = ( -0.2123505 0.2123505 0.2123505), wk = 0.0031847 k( 101) = ( -0.2047665 0.2047665 0.2047665), wk = 0.0031847 k( 102) = ( -0.1971826 0.1971826 0.1971826), wk = 0.0031847 k( 103) = ( -0.1895987 0.1895987 0.1895987), wk = 0.0031847 k( 104) = ( -0.1820147 0.1820147 0.1820147), wk = 0.0031847 k( 105) = ( -0.1744308 0.1744308 0.1744308), wk = 0.0031847 k( 106) = ( -0.1668468 0.1668468 0.1668468), wk = 0.0031847 k( 107) = ( -0.1592629 0.1592629 0.1592629), wk = 0.0031847 k( 108) = ( -0.1516789 0.1516789 0.1516789), wk = 0.0031847 k( 109) = ( -0.1440950 0.1440950 0.1440950), wk = 0.0031847 k( 110) = ( -0.1365110 0.1365110 0.1365110), wk = 0.0031847 k( 111) = ( -0.1289271 0.1289271 0.1289271), wk = 0.0031847 k( 112) = ( -0.1213431 0.1213431 0.1213431), wk = 0.0031847 k( 113) = ( -0.1137592 0.1137592 0.1137592), wk = 0.0031847 k( 114) = ( -0.1061752 0.1061752 0.1061752), wk = 0.0031847 k( 115) = ( -0.0985913 0.0985913 0.0985913), wk = 0.0031847 k( 116) = ( -0.0910074 0.0910074 0.0910074), wk = 0.0031847 k( 117) = ( -0.0834234 0.0834234 0.0834234), wk = 0.0031847 k( 118) = ( -0.0758395 0.0758395 0.0758395), wk = 0.0031847 k( 119) = ( -0.0682555 0.0682555 0.0682555), wk = 0.0031847 k( 120) = ( -0.0606716 0.0606716 0.0606716), wk = 0.0031847 k( 121) = ( -0.0530876 0.0530876 0.0530876), wk = 0.0031847 k( 122) = ( -0.0455037 0.0455037 0.0455037), wk = 0.0031847 k( 123) = ( -0.0379197 0.0379197 0.0379197), wk = 0.0031847 k( 124) = ( -0.0303358 0.0303358 0.0303358), wk = 0.0031847 k( 125) = ( -0.0227518 0.0227518 0.0227518), wk = 0.0031847 k( 126) = ( -0.0151679 0.0151679 0.0151679), wk = 0.0031847 k( 127) = ( -0.0075839 0.0075839 0.0075839), wk = 0.0031847 k( 128) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 130) = ( 0.0156250 0.0156250 -0.0156250), wk = 0.0031847 k( 131) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0031847 k( 132) = ( 0.0468750 0.0468750 -0.0468750), wk = 0.0031847 k( 133) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0031847 k( 134) = ( 0.0781250 0.0781250 -0.0781250), wk = 0.0031847 k( 135) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0031847 k( 136) = ( 0.1093750 0.1093750 -0.1093750), wk = 0.0031847 k( 137) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0031847 k( 138) = ( 0.1406250 0.1406250 -0.1406250), wk = 0.0031847 k( 139) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0031847 k( 140) = ( 0.1718750 0.1718750 -0.1718750), wk = 0.0031847 k( 141) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0031847 k( 142) = ( 0.2031250 0.2031250 -0.2031250), wk = 0.0031847 k( 143) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0031847 k( 144) = ( 0.2343750 0.2343750 -0.2343750), wk = 0.0031847 k( 145) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0031847 k( 146) = ( 0.2656250 0.2656250 -0.2656250), wk = 0.0031847 k( 147) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0031847 k( 148) = ( 0.2968750 0.2968750 -0.2968750), wk = 0.0031847 k( 149) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0031847 k( 150) = ( 0.3281250 0.3281250 -0.3281250), wk = 0.0031847 k( 151) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0031847 k( 152) = ( 0.3593750 0.3593750 -0.3593750), wk = 0.0031847 k( 153) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0031847 k( 154) = ( 0.3906250 0.3906250 -0.3906250), wk = 0.0031847 k( 155) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0031847 k( 156) = ( 0.4218750 0.4218750 -0.4218750), wk = 0.0031847 k( 157) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0031847 k( 158) = ( 0.4531250 0.4531250 -0.4531250), wk = 0.0031847 k( 159) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0031847 k( 160) = ( 0.4843750 0.4843750 -0.4843750), wk = 0.0031847 k( 161) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031847 k( 162) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031847 k( 163) = ( 0.4924377 0.5075623 -0.4924377), wk = 0.0031847 k( 164) = ( 0.4848753 0.5151247 -0.4848753), wk = 0.0031847 k( 165) = ( 0.4773130 0.5226870 -0.4773130), wk = 0.0031847 k( 166) = ( 0.4697507 0.5302493 -0.4697507), wk = 0.0031847 k( 167) = ( 0.4621884 0.5378116 -0.4621884), wk = 0.0031847 k( 168) = ( 0.4546260 0.5453740 -0.4546260), wk = 0.0031847 k( 169) = ( 0.4470637 0.5529363 -0.4470637), wk = 0.0031847 k( 170) = ( 0.4395014 0.5604986 -0.4395014), wk = 0.0031847 k( 171) = ( 0.4319390 0.5680610 -0.4319390), wk = 0.0031847 k( 172) = ( 0.4243767 0.5756233 -0.4243767), wk = 0.0031847 k( 173) = ( 0.4168144 0.5831856 -0.4168144), wk = 0.0031847 k( 174) = ( 0.4092521 0.5907479 -0.4092521), wk = 0.0031847 k( 175) = ( 0.4016897 0.5983103 -0.4016897), wk = 0.0031847 k( 176) = ( 0.3941274 0.6058726 -0.3941274), wk = 0.0031847 k( 177) = ( 0.3865651 0.6134349 -0.3865651), wk = 0.0031847 k( 178) = ( 0.3790027 0.6209973 -0.3790027), wk = 0.0031847 k( 179) = ( 0.3714404 0.6285596 -0.3714404), wk = 0.0031847 k( 180) = ( 0.3638781 0.6361219 -0.3638781), wk = 0.0031847 k( 181) = ( 0.3563157 0.6436842 -0.3563157), wk = 0.0031847 k( 182) = ( 0.3487534 0.6512466 -0.3487534), wk = 0.0031847 k( 183) = ( 0.3411911 0.6588089 -0.3411911), wk = 0.0031847 k( 184) = ( 0.3336288 0.6663712 -0.3336288), wk = 0.0031847 k( 185) = ( 0.3260664 0.6739336 -0.3260664), wk = 0.0031847 k( 186) = ( 0.3185041 0.6814959 -0.3185041), wk = 0.0031847 k( 187) = ( 0.3109418 0.6890582 -0.3109418), wk = 0.0031847 k( 188) = ( 0.3109418 0.6890582 -0.3109418), wk = 0.0031847 k( 189) = ( 0.2936672 0.6785550 -0.2936672), wk = 0.0031847 k( 190) = ( 0.2763927 0.6680518 -0.2763927), wk = 0.0031847 k( 191) = ( 0.2591181 0.6575485 -0.2591181), wk = 0.0031847 k( 192) = ( 0.2418436 0.6470453 -0.2418436), wk = 0.0031847 k( 193) = ( 0.2245691 0.6365420 -0.2245691), wk = 0.0031847 k( 194) = ( 0.2072945 0.6260388 -0.2072945), wk = 0.0031847 k( 195) = ( 0.1900200 0.6155356 -0.1900200), wk = 0.0031847 k( 196) = ( 0.1727454 0.6050323 -0.1727454), wk = 0.0031847 k( 197) = ( 0.1554709 0.5945291 -0.1554709), wk = 0.0031847 k( 198) = ( 0.1381963 0.5840259 -0.1381963), wk = 0.0031847 k( 199) = ( 0.1209218 0.5735226 -0.1209218), wk = 0.0031847 k( 200) = ( 0.1036473 0.5630194 -0.1036473), wk = 0.0031847 k( 201) = ( 0.0863727 0.5525162 -0.0863727), wk = 0.0031847 k( 202) = ( 0.0690982 0.5420129 -0.0690982), wk = 0.0031847 k( 203) = ( 0.0518236 0.5315097 -0.0518236), wk = 0.0031847 k( 204) = ( 0.0345491 0.5210065 -0.0345491), wk = 0.0031847 k( 205) = ( 0.0172745 0.5105032 -0.0172745), wk = 0.0031847 k( 206) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031847 k( 207) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031847 k( 208) = ( 0.0075758 0.4924242 0.0075758), wk = 0.0031847 k( 209) = ( 0.0151515 0.4848485 0.0151515), wk = 0.0031847 k( 210) = ( 0.0227273 0.4772727 0.0227273), wk = 0.0031847 k( 211) = ( 0.0303030 0.4696970 0.0303030), wk = 0.0031847 k( 212) = ( 0.0378788 0.4621212 0.0378788), wk = 0.0031847 k( 213) = ( 0.0454546 0.4545454 0.0454546), wk = 0.0031847 k( 214) = ( 0.0530303 0.4469697 0.0530303), wk = 0.0031847 k( 215) = ( 0.0606061 0.4393939 0.0606061), wk = 0.0031847 k( 216) = ( 0.0681818 0.4318182 0.0681818), wk = 0.0031847 k( 217) = ( 0.0757576 0.4242424 0.0757576), wk = 0.0031847 k( 218) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0031847 k( 219) = ( 0.0909091 0.4090909 0.0909091), wk = 0.0031847 k( 220) = ( 0.0984848 0.4015151 0.0984848), wk = 0.0031847 k( 221) = ( 0.1060606 0.3939394 0.1060606), wk = 0.0031847 k( 222) = ( 0.1136364 0.3863636 0.1136364), wk = 0.0031847 k( 223) = ( 0.1212121 0.3787879 0.1212121), wk = 0.0031847 k( 224) = ( 0.1287879 0.3712121 0.1287879), wk = 0.0031847 k( 225) = ( 0.1363636 0.3636364 0.1363636), wk = 0.0031847 k( 226) = ( 0.1439394 0.3560606 0.1439394), wk = 0.0031847 k( 227) = ( 0.1515151 0.3484849 0.1515151), wk = 0.0031847 k( 228) = ( 0.1590909 0.3409091 0.1590909), wk = 0.0031847 k( 229) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0031847 k( 230) = ( 0.1742424 0.3257576 0.1742424), wk = 0.0031847 k( 231) = ( 0.1818182 0.3181818 0.1818182), wk = 0.0031847 k( 232) = ( 0.1893939 0.3106061 0.1893939), wk = 0.0031847 k( 233) = ( 0.1969697 0.3030303 0.1969697), wk = 0.0031847 k( 234) = ( 0.2045454 0.2954545 0.2045454), wk = 0.0031847 k( 235) = ( 0.2121212 0.2878788 0.2121212), wk = 0.0031847 k( 236) = ( 0.2196970 0.2803030 0.2196970), wk = 0.0031847 k( 237) = ( 0.2272727 0.2727273 0.2272727), wk = 0.0031847 k( 238) = ( 0.2348485 0.2651515 0.2348485), wk = 0.0031847 k( 239) = ( 0.2424242 0.2575758 0.2424242), wk = 0.0031847 k( 240) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031847 k( 241) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031847 k( 242) = ( 0.2625000 0.2625000 0.2314058), wk = 0.0031847 k( 243) = ( 0.2750000 0.2750000 0.2128116), wk = 0.0031847 k( 244) = ( 0.2875000 0.2875000 0.1942175), wk = 0.0031847 k( 245) = ( 0.3000000 0.3000000 0.1756233), wk = 0.0031847 k( 246) = ( 0.3125000 0.3125000 0.1570291), wk = 0.0031847 k( 247) = ( 0.3250000 0.3250000 0.1384349), wk = 0.0031847 k( 248) = ( 0.3375000 0.3375000 0.1198408), wk = 0.0031847 k( 249) = ( 0.3500000 0.3500000 0.1012466), wk = 0.0031847 k( 250) = ( 0.3625000 0.3625000 0.0826524), wk = 0.0031847 k( 251) = ( 0.3750000 0.3750000 0.0640582), wk = 0.0031847 k( 252) = ( 0.3875000 0.3875000 0.0454640), wk = 0.0031847 k( 253) = ( 0.4000000 0.4000000 0.0268699), wk = 0.0031847 k( 254) = ( 0.4125000 0.4125000 0.0082757), wk = 0.0031847 k( 255) = ( 0.4250000 0.4250000 -0.0103185), wk = 0.0031847 k( 256) = ( 0.4375000 0.4375000 -0.0289127), wk = 0.0031847 k( 257) = ( 0.4500000 0.4500000 -0.0475069), wk = 0.0031847 k( 258) = ( 0.4625000 0.4625000 -0.0661010), wk = 0.0031847 k( 259) = ( 0.4750000 0.4750000 -0.0846952), wk = 0.0031847 k( 260) = ( 0.4875000 0.4875000 -0.1032894), wk = 0.0031847 k( 261) = ( 0.5000000 0.5000000 -0.1218836), wk = 0.0031847 k( 262) = ( 0.5000000 0.5000000 -0.1218836), wk = 0.0031847 k( 263) = ( 0.5000000 0.5000000 -0.1326869), wk = 0.0031847 k( 264) = ( 0.5000000 0.5000000 -0.1434902), wk = 0.0031847 k( 265) = ( 0.5000000 0.5000000 -0.1542936), wk = 0.0031847 k( 266) = ( 0.5000000 0.5000000 -0.1650969), wk = 0.0031847 k( 267) = ( 0.5000000 0.5000000 -0.1759002), wk = 0.0031847 k( 268) = ( 0.5000000 0.5000000 -0.1867035), wk = 0.0031847 k( 269) = ( 0.5000000 0.5000000 -0.1975069), wk = 0.0031847 k( 270) = ( 0.5000000 0.5000000 -0.2083102), wk = 0.0031847 k( 271) = ( 0.5000000 0.5000000 -0.2191135), wk = 0.0031847 k( 272) = ( 0.5000000 0.5000000 -0.2299168), wk = 0.0031847 k( 273) = ( 0.5000000 0.5000000 -0.2407202), wk = 0.0031847 k( 274) = ( 0.5000000 0.5000000 -0.2515235), wk = 0.0031847 k( 275) = ( 0.5000000 0.5000000 -0.2623268), wk = 0.0031847 k( 276) = ( 0.5000000 0.5000000 -0.2731301), wk = 0.0031847 k( 277) = ( 0.5000000 0.5000000 -0.2839335), wk = 0.0031847 k( 278) = ( 0.5000000 0.5000000 -0.2947368), wk = 0.0031847 k( 279) = ( 0.5000000 0.5000000 -0.3055401), wk = 0.0031847 k( 280) = ( 0.5000000 0.5000000 -0.3163435), wk = 0.0031847 k( 281) = ( 0.5000000 0.5000000 -0.3271468), wk = 0.0031847 k( 282) = ( 0.5000000 0.5000000 -0.3379501), wk = 0.0031847 k( 283) = ( 0.5000000 0.5000000 -0.3487534), wk = 0.0031847 k( 284) = ( 0.5000000 0.5000000 -0.3595567), wk = 0.0031847 k( 285) = ( 0.5000000 0.5000000 -0.3703601), wk = 0.0031847 k( 286) = ( 0.5000000 0.5000000 -0.3811634), wk = 0.0031847 k( 287) = ( 0.5000000 0.5000000 -0.3919667), wk = 0.0031847 k( 288) = ( 0.5000000 0.5000000 -0.4027701), wk = 0.0031847 k( 289) = ( 0.5000000 0.5000000 -0.4135734), wk = 0.0031847 k( 290) = ( 0.5000000 0.5000000 -0.4243767), wk = 0.0031847 k( 291) = ( 0.5000000 0.5000000 -0.4351800), wk = 0.0031847 k( 292) = ( 0.5000000 0.5000000 -0.4459834), wk = 0.0031847 k( 293) = ( 0.5000000 0.5000000 -0.4567867), wk = 0.0031847 k( 294) = ( 0.5000000 0.5000000 -0.4675900), wk = 0.0031847 k( 295) = ( 0.5000000 0.5000000 -0.4783933), wk = 0.0031847 k( 296) = ( 0.5000000 0.5000000 -0.4891967), wk = 0.0031847 k( 297) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031847 k( 298) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 299) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0031847 k( 300) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0031847 k( 301) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0031847 k( 302) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0031847 k( 303) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0031847 k( 304) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0031847 k( 305) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0031847 k( 306) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0031847 k( 307) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0031847 k( 308) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0031847 k( 309) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0031847 k( 310) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0031847 k( 311) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0031847 k( 312) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0031847 k( 313) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0031847 k( 314) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031847 Dense grid: 111905 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 816, 44) NL pseudopotentials 0.90 Mb ( 408, 144) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.02 Mb ( 3108) G-vector shells 0.01 Mb ( 1421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 816, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.19 Mb ( 144, 2, 44) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Li4HN.save/charge-density.dat Starting wfc are 100 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 5.7 secs Computing kpt #: 4 total cpu time spent up to now is 7.0 secs Computing kpt #: 5 total cpu time spent up to now is 8.4 secs Computing kpt #: 6 total cpu time spent up to now is 9.7 secs Computing kpt #: 7 total cpu time spent up to now is 11.1 secs Computing kpt #: 8 total cpu time spent up to now is 12.3 secs Computing kpt #: 9 total cpu time spent up to now is 13.5 secs Computing kpt #: 10 total cpu time spent up to now is 14.6 secs Computing kpt #: 11 total cpu time spent up to now is 15.8 secs Computing kpt #: 12 total cpu time spent up to now is 16.9 secs Computing kpt #: 13 total cpu time spent up to now is 17.9 secs Computing kpt #: 14 total cpu time spent up to now is 19.0 secs Computing kpt #: 15 total cpu time spent up to now is 20.1 secs Computing kpt #: 16 total cpu time spent up to now is 21.1 secs Computing kpt #: 17 total cpu time spent up to now is 22.2 secs Computing kpt #: 18 total cpu time spent up to now is 23.2 secs Computing kpt #: 19 total cpu time spent up to now is 24.2 secs Computing kpt #: 20 total cpu time spent up to now is 25.2 secs Computing kpt #: 21 total cpu time spent up to now is 26.3 secs Computing kpt #: 22 total cpu time spent up to now is 27.3 secs Computing kpt #: 23 total cpu time spent up to now is 28.3 secs Computing kpt #: 24 total cpu time spent up to now is 29.3 secs Computing kpt #: 25 total cpu time spent up to now is 30.3 secs Computing kpt #: 26 total cpu time spent up to now is 31.3 secs Computing kpt #: 27 total cpu time spent up to now is 32.4 secs Computing kpt #: 28 total cpu time spent up to now is 33.4 secs Computing kpt #: 29 total cpu time spent up to now is 34.4 secs Computing kpt #: 30 total cpu time spent up to now is 35.4 secs Computing kpt #: 31 total cpu time spent up to now is 36.4 secs Computing kpt #: 32 total cpu time spent up to now is 37.5 secs Computing kpt #: 33 total cpu time spent up to now is 38.5 secs Computing kpt #: 34 total cpu time spent up to now is 39.5 secs Computing kpt #: 35 total cpu time spent up to now is 40.5 secs Computing kpt #: 36 total cpu time spent up to now is 41.6 secs Computing kpt #: 37 total cpu time spent up to now is 42.6 secs Computing kpt #: 38 total cpu time spent up to now is 43.6 secs Computing kpt #: 39 total cpu time spent up to now is 44.6 secs Computing kpt #: 40 total cpu time spent up to now is 45.7 secs Computing kpt #: 41 total cpu time spent up to now is 46.7 secs Computing kpt #: 42 total cpu time spent up to now is 47.8 secs Computing kpt #: 43 total cpu time spent up to now is 48.8 secs Computing kpt #: 44 total cpu time spent up to now is 49.9 secs Computing kpt #: 45 total cpu time spent up to now is 50.9 secs Computing kpt #: 46 total cpu time spent up to now is 52.0 secs Computing kpt #: 47 total cpu time spent up to now is 53.0 secs Computing kpt #: 48 total cpu time spent up to now is 54.1 secs Computing kpt #: 49 total cpu time spent up to now is 55.2 secs Computing kpt #: 50 total cpu time spent up to now is 56.2 secs Computing kpt #: 51 total cpu time spent up to now is 57.3 secs Computing kpt #: 52 total cpu time spent up to now is 58.3 secs Computing kpt #: 53 total cpu time spent up to now is 59.4 secs Computing kpt #: 54 total cpu time spent up to now is 60.5 secs Computing kpt #: 55 total cpu time spent up to now is 61.5 secs Computing kpt #: 56 total cpu time spent up to now is 62.6 secs Computing kpt #: 57 total cpu time spent up to now is 63.6 secs Computing kpt #: 58 total cpu time spent up to now is 64.8 secs Computing kpt #: 59 total cpu time spent up to now is 66.1 secs Computing kpt #: 60 total cpu time spent up to now is 67.1 secs Computing kpt #: 61 total cpu time spent up to now is 68.2 secs Computing kpt #: 62 total cpu time spent up to now is 69.2 secs Computing kpt #: 63 total cpu time spent up to now is 70.2 secs Computing kpt #: 64 total cpu time spent up to now is 71.3 secs Computing kpt #: 65 total cpu time spent up to now is 72.3 secs Computing kpt #: 66 total cpu time spent up to now is 73.4 secs Computing kpt #: 67 total cpu time spent up to now is 74.4 secs Computing kpt #: 68 total cpu time spent up to now is 75.4 secs Computing kpt #: 69 total cpu time spent up to now is 76.5 secs Computing kpt #: 70 total cpu time spent up to now is 77.5 secs Computing kpt #: 71 total cpu time spent up to now is 78.6 secs Computing kpt #: 72 total cpu time spent up to now is 79.6 secs Computing kpt #: 73 total cpu time spent up to now is 80.7 secs Computing kpt #: 74 total cpu time spent up to now is 81.7 secs Computing kpt #: 75 total cpu time spent up to now is 82.8 secs Computing kpt #: 76 total cpu time spent up to now is 83.9 secs Computing kpt #: 77 total cpu time spent up to now is 84.9 secs Computing kpt #: 78 total cpu time spent up to now is 86.0 secs Computing kpt #: 79 total cpu time spent up to now is 87.1 secs Computing kpt #: 80 total cpu time spent up to now is 88.1 secs Computing kpt #: 81 total cpu time spent up to now is 89.2 secs Computing kpt #: 82 total cpu time spent up to now is 90.3 secs Computing kpt #: 83 total cpu time spent up to now is 91.4 secs Computing kpt #: 84 total cpu time spent up to now is 92.5 secs Computing kpt #: 85 total cpu time spent up to now is 93.6 secs Computing kpt #: 86 total cpu time spent up to now is 94.7 secs Computing kpt #: 87 total cpu time spent up to now is 95.8 secs Computing kpt #: 88 total cpu time spent up to now is 96.9 secs Computing kpt #: 89 total cpu time spent up to now is 98.0 secs Computing kpt #: 90 total cpu time spent up to now is 99.1 secs Computing kpt #: 91 total cpu time spent up to now is 100.2 secs Computing kpt #: 92 total cpu time spent up to now is 101.3 secs Computing kpt #: 93 total cpu time spent up to now is 102.4 secs Computing kpt #: 94 total cpu time spent up to now is 103.5 secs Computing kpt #: 95 total cpu time spent up to now is 104.6 secs Computing kpt #: 96 total cpu time spent up to now is 105.6 secs Computing kpt #: 97 total cpu time spent up to now is 106.7 secs Computing kpt #: 98 total cpu time spent up to now is 107.8 secs Computing kpt #: 99 total cpu time spent up to now is 108.9 secs Computing kpt #: 100 total cpu time spent up to now is 110.0 secs Computing kpt #: 101 total cpu time spent up to now is 111.1 secs Computing kpt #: 102 total cpu time spent up to now is 112.2 secs Computing kpt #: 103 total cpu time spent up to now is 113.2 secs Computing kpt #: 104 total cpu time spent up to now is 114.3 secs Computing kpt #: 105 total cpu time spent up to now is 115.4 secs Computing kpt #: 106 total cpu time spent up to now is 116.5 secs Computing kpt #: 107 total cpu time spent up to now is 117.6 secs Computing kpt #: 108 total cpu time spent up to now is 118.7 secs Computing kpt #: 109 total cpu time spent up to now is 119.8 secs Computing kpt #: 110 total cpu time spent up to now is 120.9 secs Computing kpt #: 111 total cpu time spent up to now is 122.1 secs Computing kpt #: 112 total cpu time spent up to now is 123.4 secs Computing kpt #: 113 total cpu time spent up to now is 124.8 secs Computing kpt #: 114 total cpu time spent up to now is 126.1 secs Computing kpt #: 115 total cpu time spent up to now is 127.5 secs Computing kpt #: 116 total cpu time spent up to now is 128.9 secs Computing kpt #: 117 total cpu time spent up to now is 130.2 secs Computing kpt #: 118 total cpu time spent up to now is 131.4 secs Computing kpt #: 119 total cpu time spent up to now is 132.6 secs Computing kpt #: 120 total cpu time spent up to now is 133.7 secs Computing kpt #: 121 total cpu time spent up to now is 134.9 secs Computing kpt #: 122 total cpu time spent up to now is 136.1 secs Computing kpt #: 123 total cpu time spent up to now is 137.2 secs Computing kpt #: 124 total cpu time spent up to now is 138.4 secs Computing kpt #: 125 total cpu time spent up to now is 139.5 secs Computing kpt #: 126 total cpu time spent up to now is 140.7 secs Computing kpt #: 127 total cpu time spent up to now is 141.9 secs Computing kpt #: 128 total cpu time spent up to now is 143.2 secs Computing kpt #: 129 total cpu time spent up to now is 144.4 secs Computing kpt #: 130 total cpu time spent up to now is 145.7 secs Computing kpt #: 131 total cpu time spent up to now is 147.1 secs Computing kpt #: 132 total cpu time spent up to now is 148.4 secs Computing kpt #: 133 total cpu time spent up to now is 149.8 secs Computing kpt #: 134 total cpu time spent up to now is 151.1 secs Computing kpt #: 135 total cpu time spent up to now is 152.5 secs Computing kpt #: 136 total cpu time spent up to now is 153.9 secs Computing kpt #: 137 total cpu time spent up to now is 155.3 secs Computing kpt #: 138 total cpu time spent up to now is 156.6 secs Computing kpt #: 139 total cpu time spent up to now is 158.0 secs Computing kpt #: 140 total cpu time spent up to now is 159.4 secs Computing kpt #: 141 total cpu time spent up to now is 160.8 secs Computing kpt #: 142 total cpu time spent up to now is 162.0 secs Computing kpt #: 143 total cpu time spent up to now is 163.4 secs Computing kpt #: 144 total cpu time spent up to now is 164.8 secs Computing kpt #: 145 total cpu time spent up to now is 166.2 secs Computing kpt #: 146 total cpu time spent up to now is 167.5 secs Computing kpt #: 147 total cpu time spent up to now is 168.9 secs Computing kpt #: 148 total cpu time spent up to now is 170.3 secs Computing kpt #: 149 total cpu time spent up to now is 171.7 secs Computing kpt #: 150 total cpu time spent up to now is 173.2 secs Computing kpt #: 151 total cpu time spent up to now is 174.6 secs Computing kpt #: 152 total cpu time spent up to now is 175.9 secs Computing kpt #: 153 total cpu time spent up to now is 177.3 secs Computing kpt #: 154 total cpu time spent up to now is 178.7 secs Computing kpt #: 155 total cpu time spent up to now is 180.0 secs Computing kpt #: 156 total cpu time spent up to now is 181.2 secs Computing kpt #: 157 total cpu time spent up to now is 182.3 secs Computing kpt #: 158 total cpu time spent up to now is 183.4 secs Computing kpt #: 159 total cpu time spent up to now is 184.4 secs Computing kpt #: 160 total cpu time spent up to now is 185.5 secs Computing kpt #: 161 total cpu time spent up to now is 186.6 secs Computing kpt #: 162 total cpu time spent up to now is 187.6 secs Computing kpt #: 163 total cpu time spent up to now is 188.7 secs Computing kpt #: 164 total cpu time spent up to now is 189.8 secs Computing kpt #: 165 total cpu time spent up to now is 190.9 secs Computing kpt #: 166 total cpu time spent up to now is 192.0 secs Computing kpt #: 167 total cpu time spent up to now is 193.1 secs Computing kpt #: 168 total cpu time spent up to now is 194.2 secs Computing kpt #: 169 total cpu time spent up to now is 195.3 secs Computing kpt #: 170 total cpu time spent up to now is 196.4 secs Computing kpt #: 171 total cpu time spent up to now is 197.5 secs Computing kpt #: 172 total cpu time spent up to now is 198.6 secs Computing kpt #: 173 total cpu time spent up to now is 199.8 secs Computing kpt #: 174 total cpu time spent up to now is 200.9 secs Computing kpt #: 175 total cpu time spent up to now is 202.0 secs Computing kpt #: 176 total cpu time spent up to now is 203.1 secs Computing kpt #: 177 total cpu time spent up to now is 204.3 secs Computing kpt #: 178 total cpu time spent up to now is 205.4 secs Computing kpt #: 179 total cpu time spent up to now is 206.5 secs Computing kpt #: 180 total cpu time spent up to now is 207.6 secs Computing kpt #: 181 total cpu time spent up to now is 208.7 secs Computing kpt #: 182 total cpu time spent up to now is 209.8 secs Computing kpt #: 183 total cpu time spent up to now is 210.9 secs Computing kpt #: 184 total cpu time spent up to now is 212.0 secs Computing kpt #: 185 total cpu time spent up to now is 213.1 secs Computing kpt #: 186 total cpu time spent up to now is 214.2 secs Computing kpt #: 187 total cpu time spent up to now is 215.3 secs Computing kpt #: 188 total cpu time spent up to now is 216.4 secs Computing kpt #: 189 total cpu time spent up to now is 217.5 secs Computing kpt #: 190 total cpu time spent up to now is 218.7 secs Computing kpt #: 191 total cpu time spent up to now is 219.8 secs Computing kpt #: 192 total cpu time spent up to now is 220.9 secs Computing kpt #: 193 total cpu time spent up to now is 222.0 secs Computing kpt #: 194 total cpu time spent up to now is 223.1 secs Computing kpt #: 195 total cpu time spent up to now is 224.3 secs Computing kpt #: 196 total cpu time spent up to now is 225.4 secs Computing kpt #: 197 total cpu time spent up to now is 226.5 secs Computing kpt #: 198 total cpu time spent up to now is 227.9 secs Computing kpt #: 199 total cpu time spent up to now is 229.0 secs Computing kpt #: 200 total cpu time spent up to now is 230.3 secs Computing kpt #: 201 total cpu time spent up to now is 231.7 secs Computing kpt #: 202 total cpu time spent up to now is 233.0 secs Computing kpt #: 203 total cpu time spent up to now is 234.3 secs Computing kpt #: 204 total cpu time spent up to now is 235.7 secs Computing kpt #: 205 total cpu time spent up to now is 237.0 secs Computing kpt #: 206 total cpu time spent up to now is 238.3 secs Computing kpt #: 207 total cpu time spent up to now is 239.7 secs Computing kpt #: 208 total cpu time spent up to now is 241.0 secs Computing kpt #: 209 total cpu time spent up to now is 242.4 secs Computing kpt #: 210 total cpu time spent up to now is 243.7 secs Computing kpt #: 211 total cpu time spent up to now is 245.0 secs Computing kpt #: 212 total cpu time spent up to now is 246.2 secs Computing kpt #: 213 total cpu time spent up to now is 247.3 secs Computing kpt #: 214 total cpu time spent up to now is 248.4 secs Computing kpt #: 215 total cpu time spent up to now is 249.5 secs Computing kpt #: 216 total cpu time spent up to now is 250.7 secs Computing kpt #: 217 total cpu time spent up to now is 251.8 secs Computing kpt #: 218 total cpu time spent up to now is 252.9 secs Computing kpt #: 219 total cpu time spent up to now is 254.0 secs Computing kpt #: 220 total cpu time spent up to now is 255.1 secs Computing kpt #: 221 total cpu time spent up to now is 256.2 secs Computing kpt #: 222 total cpu time spent up to now is 257.3 secs Computing kpt #: 223 total cpu time spent up to now is 258.3 secs Computing kpt #: 224 total cpu time spent up to now is 259.4 secs Computing kpt #: 225 total cpu time spent up to now is 260.5 secs Computing kpt #: 226 total cpu time spent up to now is 261.6 secs Computing kpt #: 227 total cpu time spent up to now is 262.6 secs Computing kpt #: 228 total cpu time spent up to now is 263.7 secs Computing kpt #: 229 total cpu time spent up to now is 264.8 secs Computing kpt #: 230 total cpu time spent up to now is 265.9 secs Computing kpt #: 231 total cpu time spent up to now is 266.9 secs Computing kpt #: 232 total cpu time spent up to now is 268.0 secs Computing kpt #: 233 total cpu time spent up to now is 269.0 secs Computing kpt #: 234 total cpu time spent up to now is 270.1 secs Computing kpt #: 235 total cpu time spent up to now is 271.1 secs Computing kpt #: 236 total cpu time spent up to now is 272.2 secs Computing kpt #: 237 total cpu time spent up to now is 273.2 secs Computing kpt #: 238 total cpu time spent up to now is 274.2 secs Computing kpt #: 239 total cpu time spent up to now is 275.3 secs Computing kpt #: 240 total cpu time spent up to now is 276.3 secs Computing kpt #: 241 total cpu time spent up to now is 277.3 secs Computing kpt #: 242 total cpu time spent up to now is 278.4 secs Computing kpt #: 243 total cpu time spent up to now is 279.4 secs Computing kpt #: 244 total cpu time spent up to now is 280.4 secs Computing kpt #: 245 total cpu time spent up to now is 281.5 secs Computing kpt #: 246 total cpu time spent up to now is 282.5 secs Computing kpt #: 247 total cpu time spent up to now is 283.6 secs Computing kpt #: 248 total cpu time spent up to now is 284.6 secs Computing kpt #: 249 total cpu time spent up to now is 285.7 secs Computing kpt #: 250 total cpu time spent up to now is 286.7 secs Computing kpt #: 251 total cpu time spent up to now is 287.8 secs Computing kpt #: 252 total cpu time spent up to now is 288.8 secs Computing kpt #: 253 total cpu time spent up to now is 289.9 secs Computing kpt #: 254 total cpu time spent up to now is 290.9 secs Computing kpt #: 255 total cpu time spent up to now is 292.0 secs Computing kpt #: 256 total cpu time spent up to now is 293.0 secs Computing kpt #: 257 total cpu time spent up to now is 294.0 secs Computing kpt #: 258 total cpu time spent up to now is 295.1 secs Computing kpt #: 259 total cpu time spent up to now is 296.1 secs Computing kpt #: 260 total cpu time spent up to now is 297.2 secs Computing kpt #: 261 total cpu time spent up to now is 298.2 secs Computing kpt #: 262 total cpu time spent up to now is 299.3 secs Computing kpt #: 263 total cpu time spent up to now is 300.3 secs Computing kpt #: 264 total cpu time spent up to now is 301.4 secs Computing kpt #: 265 total cpu time spent up to now is 302.4 secs Computing kpt #: 266 total cpu time spent up to now is 303.4 secs Computing kpt #: 267 total cpu time spent up to now is 304.5 secs Computing kpt #: 268 total cpu time spent up to now is 305.5 secs Computing kpt #: 269 total cpu time spent up to now is 306.6 secs Computing kpt #: 270 total cpu time spent up to now is 307.7 secs Computing kpt #: 271 total cpu time spent up to now is 308.7 secs Computing kpt #: 272 total cpu time spent up to now is 309.8 secs Computing kpt #: 273 total cpu time spent up to now is 310.9 secs Computing kpt #: 274 total cpu time spent up to now is 311.9 secs Computing kpt #: 275 total cpu time spent up to now is 313.0 secs Computing kpt #: 276 total cpu time spent up to now is 314.1 secs Computing kpt #: 277 total cpu time spent up to now is 315.2 secs Computing kpt #: 278 total cpu time spent up to now is 316.3 secs Computing kpt #: 279 total cpu time spent up to now is 318.8 secs Computing kpt #: 280 total cpu time spent up to now is 319.9 secs Computing kpt #: 281 total cpu time spent up to now is 321.0 secs Computing kpt #: 282 total cpu time spent up to now is 322.1 secs Computing kpt #: 283 total cpu time spent up to now is 323.2 secs Computing kpt #: 284 total cpu time spent up to now is 324.3 secs Computing kpt #: 285 total cpu time spent up to now is 325.4 secs Computing kpt #: 286 total cpu time spent up to now is 326.5 secs Computing kpt #: 287 total cpu time spent up to now is 327.6 secs Computing kpt #: 288 total cpu time spent up to now is 328.7 secs Computing kpt #: 289 total cpu time spent up to now is 329.9 secs Computing kpt #: 290 total cpu time spent up to now is 331.0 secs Computing kpt #: 291 total cpu time spent up to now is 332.1 secs Computing kpt #: 292 total cpu time spent up to now is 333.2 secs Computing kpt #: 293 total cpu time spent up to now is 334.4 secs Computing kpt #: 294 total cpu time spent up to now is 335.5 secs Computing kpt #: 295 total cpu time spent up to now is 336.6 secs Computing kpt #: 296 total cpu time spent up to now is 337.7 secs Computing kpt #: 297 total cpu time spent up to now is 338.7 secs Computing kpt #: 298 total cpu time spent up to now is 339.8 secs Computing kpt #: 299 total cpu time spent up to now is 340.9 secs Computing kpt #: 300 total cpu time spent up to now is 341.9 secs Computing kpt #: 301 total cpu time spent up to now is 343.0 secs Computing kpt #: 302 total cpu time spent up to now is 344.1 secs Computing kpt #: 303 total cpu time spent up to now is 345.1 secs Computing kpt #: 304 total cpu time spent up to now is 346.2 secs Computing kpt #: 305 total cpu time spent up to now is 347.2 secs Computing kpt #: 306 total cpu time spent up to now is 348.3 secs Computing kpt #: 307 total cpu time spent up to now is 349.3 secs Computing kpt #: 308 total cpu time spent up to now is 350.4 secs Computing kpt #: 309 total cpu time spent up to now is 351.4 secs Computing kpt #: 310 total cpu time spent up to now is 352.5 secs Computing kpt #: 311 total cpu time spent up to now is 353.5 secs Computing kpt #: 312 total cpu time spent up to now is 354.6 secs Computing kpt #: 313 total cpu time spent up to now is 355.6 secs Computing kpt #: 314 total cpu time spent up to now is 356.6 secs ethr = 2.78E-08, avg # of iterations = 15.6 total cpu time spent up to now is 356.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 13923 PWs) bands (ev): -42.2986 -42.2986 -42.2338 -42.2338 -42.2046 -42.2046 -42.2045 -42.2045 -42.1630 -42.1630 -42.1630 -42.1630 -42.1436 -42.1436 -42.1082 -42.1082 -9.1571 -9.1571 -8.9663 -8.9663 -2.0848 -2.0848 -0.6605 -0.6605 0.7567 0.7567 1.1776 1.1776 1.1851 1.1851 1.2377 1.2377 1.6930 1.6930 1.7010 1.7010 4.1379 4.1379 6.3150 6.3150 6.5914 6.5914 6.7955 6.7955 k = 0.0000 0.0000 0.0190 ( 13919 PWs) bands (ev): -42.2985 -42.2985 -42.2338 -42.2338 -42.2046 -42.2046 -42.2046 -42.2046 -42.1630 -42.1630 -42.1630 -42.1630 -42.1436 -42.1436 -42.1082 -42.1082 -9.1570 -9.1570 -8.9664 -8.9664 -2.0848 -2.0848 -0.6610 -0.6610 0.7564 0.7564 1.1651 1.1651 1.1819 1.1819 1.2535 1.2535 1.6927 1.6927 1.7010 1.7010 4.1407 4.1407 6.2900 6.2900 6.5704 6.5704 6.8095 6.8095 k = 0.0000 0.0000 0.0380 ( 13923 PWs) bands (ev): -42.2984 -42.2984 -42.2338 -42.2338 -42.2046 -42.2046 -42.2046 -42.2046 -42.1630 -42.1630 -42.1629 -42.1629 -42.1436 -42.1436 -42.1083 -42.1083 -9.1567 -9.1567 -8.9664 -8.9664 -2.0848 -2.0848 -0.6622 -0.6622 0.7554 0.7554 1.1368 1.1368 1.1811 1.1811 1.2827 1.2827 1.6908 1.6908 1.7020 1.7020 4.1491 4.1491 6.2264 6.2264 6.5277 6.5277 6.8453 6.8453 k = 0.0000 0.0000 0.0570 ( 13935 PWs) bands (ev): -42.2983 -42.2983 -42.2338 -42.2338 -42.2047 -42.2047 -42.2047 -42.2047 -42.1630 -42.1630 -42.1628 -42.1628 -42.1437 -42.1437 -42.1083 -42.1083 -9.1563 -9.1563 -8.9665 -8.9665 -2.0849 -2.0849 -0.6643 -0.6643 0.7537 0.7537 1.1056 1.1056 1.1804 1.1804 1.3146 1.3146 1.6862 1.6862 1.7053 1.7053 4.1630 4.1630 6.1432 6.1432 6.4798 6.4798 6.8943 6.8943 k = 0.0000 0.0000 0.0759 ( 13933 PWs) bands (ev): -42.2980 -42.2980 -42.2337 -42.2337 -42.2049 -42.2049 -42.2047 -42.2047 -42.1630 -42.1630 -42.1627 -42.1627 -42.1438 -42.1438 -42.1084 -42.1084 -9.1557 -9.1557 -8.9667 -8.9667 -2.0849 -2.0849 -0.6672 -0.6672 0.7512 0.7512 1.0737 1.0737 1.1795 1.1795 1.3474 1.3474 1.6791 1.6791 1.7106 1.7106 4.1822 4.1822 6.0524 6.0524 6.4310 6.4310 6.9509 6.9509 k = 0.0000 0.0000 0.0949 ( 13945 PWs) bands (ev): -42.2977 -42.2977 -42.2336 -42.2336 -42.2051 -42.2051 -42.2048 -42.2048 -42.1630 -42.1630 -42.1626 -42.1626 -42.1439 -42.1439 -42.1086 -42.1086 -9.1549 -9.1549 -8.9669 -8.9669 -2.0849 -2.0849 -0.6708 -0.6708 0.7481 0.7481 1.0418 1.0418 1.1781 1.1781 1.3805 1.3805 1.6700 1.6700 1.7175 1.7175 4.2066 4.2066 5.9602 5.9602 6.3825 6.3825 7.0123 7.0123 k = 0.0000 0.0000 0.1139 ( 13953 PWs) bands (ev): -42.2974 -42.2974 -42.2336 -42.2336 -42.2053 -42.2053 -42.2050 -42.2050 -42.1630 -42.1630 -42.1624 -42.1624 -42.1440 -42.1440 -42.1087 -42.1087 -9.1539 -9.1539 -8.9671 -8.9671 -2.0849 -2.0849 -0.6751 -0.6751 0.7441 0.7441 1.0100 1.0100 1.1761 1.1761 1.4136 1.4136 1.6593 1.6593 1.7259 1.7259 4.2357 4.2357 5.8697 5.8697 6.3347 6.3347 7.0772 7.0772 k = 0.0000 0.0000 0.1329 ( 13959 PWs) bands (ev): -42.2969 -42.2969 -42.2334 -42.2334 -42.2056 -42.2056 -42.2051 -42.2051 -42.1630 -42.1630 -42.1622 -42.1622 -42.1442 -42.1442 -42.1089 -42.1089 -9.1528 -9.1528 -8.9674 -8.9674 -2.0847 -2.0847 -0.6802 -0.6802 0.7394 0.7394 0.9785 0.9785 1.1735 1.1735 1.4466 1.4466 1.6473 1.6473 1.7357 1.7357 4.2695 4.2695 5.7825 5.7825 6.2878 6.2878 7.1450 7.1450 k = 0.0000 0.0000 0.1519 ( 13965 PWs) bands (ev): -42.2964 -42.2964 -42.2333 -42.2333 -42.2059 -42.2059 -42.2053 -42.2053 -42.1630 -42.1630 -42.1620 -42.1620 -42.1444 -42.1444 -42.1091 -42.1091 -9.1515 -9.1515 -8.9677 -8.9677 -2.0844 -2.0844 -0.6859 -0.6859 0.7338 0.7338 0.9473 0.9473 1.1699 1.1699 1.4794 1.4794 1.6343 1.6343 1.7465 1.7465 4.3074 4.3074 5.6999 5.6999 6.2422 6.2422 7.2152 7.2152 k = 0.0000 0.0000 0.1709 ( 13987 PWs) bands (ev): -42.2959 -42.2959 -42.2332 -42.2332 -42.2062 -42.2062 -42.2055 -42.2055 -42.1631 -42.1631 -42.1617 -42.1617 -42.1446 -42.1446 -42.1093 -42.1093 -9.1500 -9.1500 -8.9681 -8.9681 -2.0839 -2.0839 -0.6921 -0.6921 0.7274 0.7274 0.9165 0.9165 1.1653 1.1653 1.5118 1.5118 1.6205 1.6205 1.7584 1.7584 4.3493 4.3493 5.6227 5.6227 6.1977 6.1977 7.2877 7.2877 k = 0.0000 0.0000 0.1899 ( 13989 PWs) bands (ev): -42.2952 -42.2952 -42.2331 -42.2331 -42.2066 -42.2066 -42.2057 -42.2057 -42.1631 -42.1631 -42.1614 -42.1614 -42.1448 -42.1448 -42.1096 -42.1096 -9.1484 -9.1484 -8.9685 -8.9685 -2.0832 -2.0832 -0.6990 -0.6990 0.7200 0.7200 0.8862 0.8862 1.1595 1.1595 1.5437 1.5437 1.6063 1.6063 1.7710 1.7710 4.3946 4.3946 5.5513 5.5513 6.1546 6.1546 7.3624 7.3624 k = 0.0000 0.0000 0.2089 ( 13993 PWs) bands (ev): -42.2945 -42.2945 -42.2329 -42.2329 -42.2070 -42.2070 -42.2059 -42.2059 -42.1631 -42.1631 -42.1611 -42.1611 -42.1451 -42.1451 -42.1098 -42.1098 -9.1466 -9.1466 -8.9690 -8.9690 -2.0821 -2.0821 -0.7063 -0.7063 0.7117 0.7117 0.8563 0.8563 1.1524 1.1524 1.5748 1.5748 1.5920 1.5920 1.7842 1.7842 4.4431 4.4431 5.4864 5.4864 6.1129 6.1129 7.4069 7.4069 k = 0.0000 0.0000 0.2278 ( 13999 PWs) bands (ev): -42.2938 -42.2938 -42.2327 -42.2327 -42.2075 -42.2075 -42.2062 -42.2062 -42.1631 -42.1631 -42.1607 -42.1607 -42.1454 -42.1454 -42.1102 -42.1102 -9.1447 -9.1447 -8.9695 -8.9695 -2.0807 -2.0807 -0.7142 -0.7142 0.7024 0.7024 0.8270 0.8270 1.1438 1.1438 1.5773 1.5773 1.6059 1.6059 1.7979 1.7979 4.4943 4.4943 5.4283 5.4283 6.0726 6.0726 7.3378 7.3378 k = 0.0000 0.0000 0.2468 ( 14005 PWs) bands (ev): -42.2930 -42.2930 -42.2326 -42.2326 -42.2080 -42.2080 -42.2064 -42.2064 -42.1631 -42.1631 -42.1603 -42.1603 -42.1456 -42.1456 -42.1105 -42.1105 -9.1426 -9.1426 -8.9701 -8.9701 -2.0789 -2.0789 -0.7225 -0.7225 0.6921 0.6921 0.7982 0.7982 1.1337 1.1337 1.5634 1.5634 1.6357 1.6357 1.8117 1.8117 4.5479 4.5479 5.3773 5.3773 6.0338 6.0338 7.2693 7.2693 k = 0.0000 0.0000 0.2658 ( 14011 PWs) bands (ev): -42.2921 -42.2921 -42.2324 -42.2324 -42.2085 -42.2085 -42.2067 -42.2067 -42.1631 -42.1631 -42.1599 -42.1599 -42.1460 -42.1460 -42.1109 -42.1109 -9.1404 -9.1404 -8.9707 -8.9707 -2.0765 -2.0765 -0.7312 -0.7312 0.6808 0.6808 0.7700 0.7700 1.1219 1.1219 1.5499 1.5499 1.6648 1.6648 1.8255 1.8255 4.6035 4.6035 5.3337 5.3337 5.9965 5.9965 7.2021 7.2021 k = 0.0000 0.0000 0.2848 ( 14001 PWs) bands (ev): -42.2912 -42.2912 -42.2321 -42.2321 -42.2091 -42.2091 -42.2070 -42.2070 -42.1631 -42.1631 -42.1594 -42.1594 -42.1463 -42.1463 -42.1112 -42.1112 -9.1380 -9.1380 -8.9715 -8.9715 -2.0737 -2.0737 -0.7404 -0.7404 0.6685 0.6685 0.7425 0.7425 1.1085 1.1085 1.5372 1.5372 1.6928 1.6928 1.8390 1.8390 4.6607 4.6607 5.2976 5.2976 5.9608 5.9608 7.1369 7.1369 k = 0.0000 0.0000 0.3038 ( 14021 PWs) bands (ev): -42.2902 -42.2902 -42.2319 -42.2319 -42.2098 -42.2098 -42.2073 -42.2073 -42.1631 -42.1631 -42.1589 -42.1589 -42.1466 -42.1466 -42.1117 -42.1117 -9.1355 -9.1355 -8.9722 -8.9722 -2.0702 -2.0702 -0.7500 -0.7500 0.6552 0.6552 0.7155 0.7155 1.0934 1.0934 1.5252 1.5252 1.7198 1.7198 1.8520 1.8520 4.7191 4.7191 5.2691 5.2691 5.9268 5.9268 7.0742 7.0742 k = 0.0000 0.0000 0.3228 ( 14009 PWs) bands (ev): -42.2892 -42.2892 -42.2317 -42.2317 -42.2104 -42.2104 -42.2077 -42.2077 -42.1631 -42.1631 -42.1584 -42.1584 -42.1470 -42.1470 -42.1121 -42.1121 -9.1329 -9.1329 -8.9731 -8.9731 -2.0660 -2.0660 -0.7602 -0.7602 0.6411 0.6411 0.6892 0.6892 1.0769 1.0769 1.5141 1.5141 1.7457 1.7457 1.8642 1.8642 4.7783 4.7783 5.2483 5.2483 5.8945 5.8945 7.0144 7.0144 k = 0.0000 0.0000 0.3418 ( 14009 PWs) bands (ev): -42.2881 -42.2881 -42.2314 -42.2314 -42.2111 -42.2111 -42.2080 -42.2080 -42.1631 -42.1631 -42.1579 -42.1579 -42.1474 -42.1474 -42.1126 -42.1126 -9.1302 -9.1302 -8.9740 -8.9740 -2.0611 -2.0611 -0.7708 -0.7708 0.6260 0.6260 0.6635 0.6635 1.0590 1.0590 1.5039 1.5039 1.7703 1.7703 1.8756 1.8756 4.8380 4.8380 5.2350 5.2350 5.8640 5.8640 6.9581 6.9581 k = 0.0000 0.0000 0.3607 ( 14007 PWs) bands (ev): -42.2870 -42.2870 -42.2312 -42.2312 -42.2119 -42.2119 -42.2084 -42.2084 -42.1631 -42.1631 -42.1573 -42.1573 -42.1478 -42.1478 -42.1131 -42.1131 -9.1273 -9.1273 -8.9749 -8.9749 -2.0554 -2.0554 -0.7820 -0.7820 0.6102 0.6102 0.6385 0.6385 1.0400 1.0400 1.4948 1.4948 1.7936 1.7936 1.8857 1.8857 4.8978 4.8978 5.2292 5.2292 5.8353 5.8353 6.9056 6.9056 k = 0.0000 0.0000 0.3797 ( 14019 PWs) bands (ev): -42.2858 -42.2858 -42.2309 -42.2309 -42.2127 -42.2127 -42.2088 -42.2088 -42.1631 -42.1631 -42.1567 -42.1567 -42.1482 -42.1482 -42.1136 -42.1136 -9.1244 -9.1244 -8.9760 -8.9760 -2.0489 -2.0489 -0.7938 -0.7938 0.5937 0.5937 0.6141 0.6141 1.0200 1.0200 1.4865 1.4865 1.8156 1.8156 1.8946 1.8946 4.9574 4.9574 5.2306 5.2306 5.8088 5.8088 6.8572 6.8572 k = 0.0000 0.0000 0.3987 ( 14015 PWs) bands (ev): -42.2846 -42.2846 -42.2306 -42.2306 -42.2135 -42.2135 -42.2092 -42.2092 -42.1631 -42.1631 -42.1561 -42.1561 -42.1486 -42.1486 -42.1141 -42.1141 -9.1213 -9.1213 -8.9771 -8.9771 -2.0414 -2.0414 -0.8064 -0.8064 0.5767 0.5767 0.5904 0.5904 0.9994 0.9994 1.4791 1.4791 1.8361 1.8361 1.9019 1.9019 5.0162 5.0162 5.2390 5.2390 5.7843 5.7843 6.8133 6.8133 k = 0.0000 0.0000 0.4177 ( 14011 PWs) bands (ev): -42.2833 -42.2833 -42.2303 -42.2303 -42.2143 -42.2143 -42.2096 -42.2096 -42.1630 -42.1630 -42.1554 -42.1554 -42.1490 -42.1490 -42.1147 -42.1147 -9.1182 -9.1182 -8.9783 -8.9783 -2.0330 -2.0330 -0.8197 -0.8197 0.5591 0.5591 0.5673 0.5673 0.9786 0.9786 1.4725 1.4725 1.8552 1.8552 1.9077 1.9077 5.0741 5.0741 5.2540 5.2540 5.7622 5.7622 6.7742 6.7742 k = 0.0000 0.0000 0.4367 ( 14003 PWs) bands (ev): -42.2820 -42.2820 -42.2300 -42.2300 -42.2152 -42.2152 -42.2100 -42.2100 -42.1630 -42.1630 -42.1547 -42.1547 -42.1495 -42.1495 -42.1153 -42.1153 -9.1149 -9.1149 -8.9796 -8.9796 -2.0235 -2.0235 -0.8339 -0.8339 0.5411 0.5411 0.5448 0.5448 0.9579 0.9579 1.4666 1.4666 1.8728 1.8728 1.9118 1.9118 5.1305 5.1305 5.2750 5.2750 5.7428 5.7428 6.7399 6.7399 k = 0.0000 0.0000 0.4557 ( 14003 PWs) bands (ev): -42.2806 -42.2806 -42.2297 -42.2297 -42.2162 -42.2162 -42.2104 -42.2104 -42.1630 -42.1630 -42.1540 -42.1540 -42.1499 -42.1499 -42.1159 -42.1159 -9.1116 -9.1116 -8.9810 -8.9810 -2.0130 -2.0130 -0.8491 -0.8491 0.5221 0.5221 0.5237 0.5237 0.9377 0.9377 1.4611 1.4611 1.8888 1.8888 1.9142 1.9142 5.1852 5.1852 5.3013 5.3013 5.7262 5.7262 6.7108 6.7108 k = 0.0000 0.0000 0.4747 ( 13995 PWs) bands (ev): -42.2792 -42.2792 -42.2294 -42.2294 -42.2172 -42.2172 -42.2109 -42.2109 -42.1629 -42.1629 -42.1533 -42.1533 -42.1504 -42.1504 -42.1165 -42.1165 -9.1083 -9.1083 -8.9825 -8.9825 -2.0014 -2.0014 -0.8654 -0.8654 0.5011 0.5011 0.5050 0.5050 0.9185 0.9185 1.4559 1.4559 1.9030 1.9030 1.9152 1.9152 5.2379 5.2379 5.3322 5.3322 5.7131 5.7131 6.6867 6.6867 k = 0.0000 0.0000 0.4936 ( 13999 PWs) bands (ev): -42.2778 -42.2778 -42.2290 -42.2290 -42.2182 -42.2182 -42.2113 -42.2113 -42.1628 -42.1628 -42.1525 -42.1525 -42.1508 -42.1508 -42.1172 -42.1172 -9.1048 -9.1048 -8.9840 -8.9840 -1.9886 -1.9886 -0.8828 -0.8828 0.4803 0.4803 0.4866 0.4866 0.9006 0.9006 1.4508 1.4508 1.9121 1.9121 1.9182 1.9182 5.2881 5.2881 5.3665 5.3665 5.7042 5.7042 6.6678 6.6678 k = 0.0000 0.0000 0.5126 ( 13985 PWs) bands (ev): -42.2763 -42.2763 -42.2287 -42.2287 -42.2192 -42.2192 -42.2117 -42.2117 -42.1628 -42.1628 -42.1517 -42.1517 -42.1513 -42.1513 -42.1179 -42.1179 -9.1013 -9.1013 -8.9856 -8.9856 -1.9746 -1.9746 -0.9015 -0.9015 0.4600 0.4600 0.4684 0.4684 0.8844 0.8844 1.4455 1.4455 1.9108 1.9108 1.9286 1.9286 5.3356 5.3356 5.4024 5.4024 5.7009 5.7009 6.6540 6.6540 k = 0.0000 0.0000 0.5316 ( 13993 PWs) bands (ev): -42.2748 -42.2748 -42.2284 -42.2284 -42.2203 -42.2203 -42.2122 -42.2122 -42.1627 -42.1627 -42.1518 -42.1518 -42.1509 -42.1509 -42.1186 -42.1186 -9.0978 -9.0978 -8.9873 -8.9873 -1.9595 -1.9595 -0.9216 -0.9216 0.4402 0.4402 0.4504 0.4504 0.8703 0.8703 1.4397 1.4397 1.9073 1.9073 1.9384 1.9384 5.3802 5.3802 5.4376 5.4376 5.7050 5.7050 6.6451 6.6451 k = 0.0000 0.0000 0.5506 ( 14007 PWs) bands (ev): -42.2733 -42.2733 -42.2280 -42.2280 -42.2215 -42.2215 -42.2127 -42.2127 -42.1626 -42.1626 -42.1522 -42.1522 -42.1501 -42.1501 -42.1193 -42.1193 -9.0942 -9.0942 -8.9891 -8.9891 -1.9430 -1.9430 -0.9431 -0.9431 0.4210 0.4210 0.4328 0.4328 0.8586 0.8586 1.4331 1.4331 1.9028 1.9028 1.9468 1.9468 5.4215 5.4215 5.4692 5.4692 5.7191 5.7191 6.6410 6.6410 k = 0.0000 0.0000 0.5696 ( 14001 PWs) bands (ev): -42.2718 -42.2718 -42.2276 -42.2276 -42.2226 -42.2226 -42.2131 -42.2131 -42.1625 -42.1625 -42.1527 -42.1527 -42.1493 -42.1493 -42.1201 -42.1201 -9.0906 -9.0906 -8.9910 -8.9910 -1.9254 -1.9254 -0.9661 -0.9661 0.4025 0.4025 0.4156 0.4156 0.8495 0.8495 1.4255 1.4255 1.8975 1.8975 1.9537 1.9537 5.4594 5.4594 5.4945 5.4945 5.7452 5.7452 6.6413 6.6413 k = 0.0000 0.0000 0.5886 ( 13989 PWs) bands (ev): -42.2702 -42.2702 -42.2273 -42.2273 -42.2238 -42.2238 -42.2136 -42.2136 -42.1624 -42.1624 -42.1532 -42.1532 -42.1484 -42.1484 -42.1209 -42.1209 -9.0869 -9.0869 -8.9930 -8.9930 -1.9065 -1.9065 -0.9906 -0.9906 0.3846 0.3846 0.3988 0.3988 0.8432 0.8432 1.4165 1.4165 1.8920 1.8920 1.9592 1.9592 5.4937 5.4937 5.5126 5.5126 5.7836 5.7836 6.6456 6.6456 k = 0.0000 0.0000 0.6076 ( 13995 PWs) bands (ev): -42.2686 -42.2686 -42.2269 -42.2269 -42.2251 -42.2251 -42.2141 -42.2141 -42.1623 -42.1623 -42.1536 -42.1536 -42.1476 -42.1476 -42.1217 -42.1217 -9.0833 -9.0833 -8.9951 -8.9951 -1.8863 -1.8863 -1.0165 -1.0165 0.3676 0.3676 0.3827 0.3827 0.8398 0.8398 1.4058 1.4058 1.8865 1.8865 1.9634 1.9634 5.5240 5.5241 5.5252 5.5252 5.8327 5.8327 6.6535 6.6535 k = 0.0000 0.0000 0.6266 ( 13997 PWs) bands (ev): -42.2670 -42.2670 -42.2265 -42.2265 -42.2263 -42.2263 -42.2146 -42.2146 -42.1622 -42.1622 -42.1541 -42.1541 -42.1467 -42.1467 -42.1225 -42.1225 -9.0796 -9.0796 -8.9973 -8.9973 -1.8648 -1.8648 -1.0439 -1.0439 0.3515 0.3515 0.3672 0.3672 0.8395 0.8395 1.3932 1.3932 1.8815 1.8815 1.9661 1.9661 5.5334 5.5334 5.5513 5.5513 5.8896 5.8896 6.6644 6.6644 k = 0.0000 0.0000 0.6455 ( 13997 PWs) bands (ev): -42.2654 -42.2654 -42.2276 -42.2276 -42.2261 -42.2261 -42.2151 -42.2151 -42.1620 -42.1620 -42.1545 -42.1545 -42.1458 -42.1458 -42.1233 -42.1233 -9.0759 -9.0759 -8.9995 -8.9995 -1.8420 -1.8420 -1.0728 -1.0728 0.3364 0.3364 0.3525 0.3525 0.8421 0.8421 1.3784 1.3784 1.8772 1.8772 1.9675 1.9675 5.5399 5.5399 5.5745 5.5745 5.9520 5.9520 6.6775 6.6775 k = 0.0000 0.0000 0.6645 ( 13995 PWs) bands (ev): -42.2637 -42.2637 -42.2290 -42.2290 -42.2257 -42.2257 -42.2156 -42.2156 -42.1619 -42.1619 -42.1550 -42.1550 -42.1449 -42.1449 -42.1241 -42.1241 -9.0722 -9.0722 -9.0019 -9.0019 -1.8180 -1.8180 -1.1029 -1.1029 0.3223 0.3223 0.3386 0.3386 0.8478 0.8478 1.3614 1.3614 1.8740 1.8740 1.9677 1.9677 5.5456 5.5456 5.5941 5.5941 6.0180 6.0180 6.6921 6.6921 k = 0.0000 0.0000 0.6835 ( 14007 PWs) bands (ev): -42.2621 -42.2621 -42.2303 -42.2303 -42.2253 -42.2253 -42.2160 -42.2160 -42.1617 -42.1617 -42.1554 -42.1554 -42.1439 -42.1439 -42.1250 -42.1250 -9.0685 -9.0685 -9.0043 -9.0043 -1.7928 -1.7928 -1.1343 -1.1343 0.3094 0.3094 0.3255 0.3255 0.8563 0.8563 1.3421 1.3421 1.8719 1.8719 1.9667 1.9667 5.5512 5.5512 5.6101 5.6101 6.0863 6.0863 6.7074 6.7074 k = 0.0000 0.0000 0.7025 ( 14015 PWs) bands (ev): -42.2604 -42.2604 -42.2318 -42.2318 -42.2249 -42.2249 -42.2165 -42.2165 -42.1616 -42.1616 -42.1559 -42.1559 -42.1430 -42.1430 -42.1259 -42.1259 -9.0649 -9.0649 -9.0069 -9.0069 -1.7663 -1.7663 -1.1667 -1.1667 0.2978 0.2978 0.3134 0.3134 0.8677 0.8677 1.3206 1.3206 1.8712 1.8712 1.9646 1.9646 5.5570 5.5570 5.6228 5.6228 6.1556 6.1556 6.7222 6.7222 k = 0.0000 0.0000 0.7215 ( 13999 PWs) bands (ev): -42.2587 -42.2587 -42.2332 -42.2332 -42.2245 -42.2245 -42.2170 -42.2170 -42.1614 -42.1614 -42.1563 -42.1563 -42.1420 -42.1420 -42.1268 -42.1268 -9.0612 -9.0612 -9.0095 -9.0095 -1.7387 -1.7387 -1.2001 -1.2001 0.2874 0.2874 0.3023 0.3023 0.8817 0.8817 1.2970 1.2970 1.8719 1.8719 1.9615 1.9615 5.5634 5.5634 5.6323 5.6323 6.2249 6.2249 6.7357 6.7357 k = 0.0000 0.0000 0.7405 ( 13995 PWs) bands (ev): -42.2571 -42.2571 -42.2346 -42.2346 -42.2240 -42.2240 -42.2175 -42.2175 -42.1611 -42.1611 -42.1567 -42.1567 -42.1411 -42.1411 -42.1277 -42.1277 -9.0576 -9.0576 -9.0122 -9.0122 -1.7099 -1.7099 -1.2343 -1.2343 0.2784 0.2784 0.2922 0.2922 0.8983 0.8983 1.2716 1.2716 1.8738 1.8738 1.9575 1.9575 5.5702 5.5702 5.6388 5.6388 6.2934 6.2934 6.7467 6.7467 k = 0.0000 0.0000 0.7595 ( 13989 PWs) bands (ev): -42.2554 -42.2554 -42.2361 -42.2361 -42.2236 -42.2236 -42.2180 -42.2180 -42.1609 -42.1609 -42.1571 -42.1571 -42.1401 -42.1401 -42.1286 -42.1286 -9.0540 -9.0540 -9.0150 -9.0150 -1.6800 -1.6800 -1.2691 -1.2691 0.2707 0.2707 0.2831 0.2831 0.9173 0.9173 1.2447 1.2447 1.8770 1.8770 1.9526 1.9526 5.5776 5.5776 5.6427 5.6427 6.3601 6.3601 6.7541 6.7541 k = 0.0000 0.0000 0.7784 ( 13987 PWs) bands (ev): -42.2537 -42.2537 -42.2376 -42.2376 -42.2231 -42.2231 -42.2185 -42.2185 -42.1607 -42.1607 -42.1575 -42.1575 -42.1392 -42.1392 -42.1295 -42.1295 -9.0504 -9.0504 -9.0178 -9.0178 -1.6491 -1.6491 -1.3044 -1.3044 0.2645 0.2645 0.2752 0.2752 0.9384 0.9384 1.2166 1.2166 1.8813 1.8813 1.9471 1.9471 5.5853 5.5853 5.6441 5.6441 6.4241 6.4241 6.7569 6.7569 k = 0.0000 0.0000 0.7974 ( 13975 PWs) bands (ev): -42.2521 -42.2521 -42.2392 -42.2392 -42.2227 -42.2227 -42.2190 -42.2190 -42.1604 -42.1604 -42.1579 -42.1579 -42.1382 -42.1382 -42.1305 -42.1305 -9.0469 -9.0469 -9.0208 -9.0208 -1.6173 -1.6173 -1.3400 -1.3400 0.2596 0.2596 0.2684 0.2684 0.9615 0.9615 1.1875 1.1875 1.8864 1.8864 1.9409 1.9409 5.5934 5.5934 5.6434 5.6434 6.4846 6.4846 6.7540 6.7540 k = 0.0000 0.0000 0.8164 ( 13973 PWs) bands (ev): -42.2504 -42.2504 -42.2407 -42.2407 -42.2223 -42.2223 -42.2194 -42.2194 -42.1602 -42.1602 -42.1582 -42.1582 -42.1372 -42.1372 -42.1314 -42.1314 -9.0434 -9.0434 -9.0238 -9.0238 -1.5845 -1.5845 -1.3757 -1.3757 0.2560 0.2560 0.2629 0.2629 0.9864 0.9864 1.1579 1.1579 1.8924 1.8924 1.9343 1.9343 5.6016 5.6016 5.6409 5.6409 6.5407 6.5407 6.7448 6.7448 k = 0.0000 0.0000 0.8354 ( 13976 PWs) bands (ev): -42.2488 -42.2488 -42.2423 -42.2423 -42.2218 -42.2218 -42.2199 -42.2199 -42.1599 -42.1599 -42.1586 -42.1586 -42.1362 -42.1362 -42.1324 -42.1324 -9.0400 -9.0400 -9.0269 -9.0269 -1.5510 -1.5510 -1.4114 -1.4114 0.2539 0.2539 0.2585 0.2585 1.0127 1.0127 1.1281 1.1281 1.8989 1.8989 1.9273 1.9274 5.6097 5.6097 5.6367 5.6367 6.5914 6.5914 6.7286 6.7286 k = 0.0000 0.0000 0.8544 ( 13984 PWs) bands (ev): -42.2471 -42.2471 -42.2439 -42.2439 -42.2213 -42.2213 -42.2204 -42.2204 -42.1596 -42.1596 -42.1589 -42.1589 -42.1353 -42.1353 -42.1333 -42.1333 -9.0367 -9.0367 -9.0301 -9.0301 -1.5169 -1.5169 -1.4469 -1.4469 0.2530 0.2530 0.2554 0.2554 1.0404 1.0404 1.0983 1.0983 1.9058 1.9058 1.9202 1.9202 5.6175 5.6175 5.6312 5.6312 6.6361 6.6361 6.7050 6.7050 k = 0.0000 0.0000 0.8734 ( 13990 PWs) bands (ev): -42.2455 -42.2455 -42.2455 -42.2455 -42.2209 -42.2209 -42.2209 -42.2209 -42.1593 -42.1593 -42.1593 -42.1593 -42.1343 -42.1343 -42.1343 -42.1343 -9.0334 -9.0334 -9.0333 -9.0333 -1.4821 -1.4821 -1.4821 -1.4821 0.2536 0.2536 0.2536 0.2536 1.0690 1.0690 1.0690 1.0690 1.9129 1.9129 1.9129 1.9129 5.6247 5.6247 5.6247 5.6247 6.6741 6.6741 6.6742 6.6742 k = 0.0000 0.0000 0.8734 ( 13990 PWs) bands (ev): -42.2455 -42.2455 -42.2455 -42.2455 -42.2209 -42.2209 -42.2209 -42.2209 -42.1593 -42.1593 -42.1593 -42.1593 -42.1343 -42.1343 -42.1343 -42.1343 -9.0334 -9.0334 -9.0333 -9.0333 -1.4821 -1.4821 -1.4821 -1.4821 0.2536 0.2536 0.2536 0.2536 1.0690 1.0690 1.0690 1.0690 1.9129 1.9129 1.9129 1.9129 5.6247 5.6247 5.6247 5.6247 6.6741 6.6741 6.6742 6.6742 k =-0.0102 0.0145 0.8734 ( 13984 PWs) bands (ev): -42.2455 -42.2455 -42.2455 -42.2455 -42.2210 -42.2210 -42.2208 -42.2208 -42.1594 -42.1594 -42.1592 -42.1592 -42.1343 -42.1343 -42.1343 -42.1343 -9.0334 -9.0334 -9.0333 -9.0333 -1.4870 -1.4870 -1.4784 -1.4784 0.2463 0.2463 0.2639 0.2639 1.0649 1.0649 1.0746 1.0746 1.9106 1.9106 1.9147 1.9147 5.5883 5.5883 5.6582 5.6582 6.6718 6.6718 6.6753 6.6753 k =-0.0203 0.0291 0.8734 ( 13982 PWs) bands (ev): -42.2456 -42.2456 -42.2456 -42.2456 -42.2210 -42.2210 -42.2207 -42.2207 -42.1594 -42.1594 -42.1590 -42.1590 -42.1343 -42.1343 -42.1342 -42.1342 -9.0336 -9.0336 -9.0334 -9.0334 -1.4931 -1.4931 -1.4760 -1.4760 0.2422 0.2422 0.2771 0.2771 1.0622 1.0622 1.0817 1.0817 1.9079 1.9079 1.9161 1.9161 5.5494 5.5494 5.6885 5.6885 6.6681 6.6681 6.6752 6.6752 k =-0.0305 0.0436 0.8734 ( 13994 PWs) bands (ev): -42.2458 -42.2458 -42.2457 -42.2457 -42.2211 -42.2211 -42.2206 -42.2206 -42.1595 -42.1595 -42.1589 -42.1589 -42.1343 -42.1343 -42.1341 -42.1341 -9.0338 -9.0338 -9.0335 -9.0335 -1.5003 -1.5003 -1.4749 -1.4749 0.2413 0.2413 0.2930 0.2930 1.0610 1.0610 1.0903 1.0903 1.9046 1.9046 1.9171 1.9171 5.5082 5.5082 5.7153 5.7153 6.6632 6.6632 6.6738 6.6738 k =-0.0406 0.0582 0.8734 ( 13986 PWs) bands (ev): -42.2460 -42.2460 -42.2458 -42.2458 -42.2211 -42.2211 -42.2204 -42.2204 -42.1595 -42.1595 -42.1587 -42.1587 -42.1343 -42.1343 -42.1341 -42.1341 -9.0340 -9.0340 -9.0338 -9.0338 -1.5083 -1.5083 -1.4751 -1.4751 0.2438 0.2438 0.3114 0.3114 1.0612 1.0612 1.1004 1.1004 1.9008 1.9008 1.9177 1.9177 5.4651 5.4651 5.7385 5.7385 6.6572 6.6572 6.6712 6.6712 k =-0.0508 0.0727 0.8734 ( 13982 PWs) bands (ev): -42.2462 -42.2462 -42.2460 -42.2460 -42.2211 -42.2211 -42.2203 -42.2203 -42.1595 -42.1595 -42.1586 -42.1586 -42.1342 -42.1342 -42.1339 -42.1339 -9.0344 -9.0344 -9.0340 -9.0340 -1.5171 -1.5171 -1.4766 -1.4766 0.2495 0.2495 0.3321 0.3321 1.0628 1.0628 1.1119 1.1119 1.8965 1.8965 1.9180 1.9180 5.4206 5.4206 5.7579 5.7579 6.6499 6.6499 6.6674 6.6674 k =-0.0609 0.0873 0.8734 ( 13988 PWs) bands (ev): -42.2465 -42.2465 -42.2463 -42.2463 -42.2212 -42.2212 -42.2202 -42.2202 -42.1594 -42.1594 -42.1584 -42.1584 -42.1341 -42.1341 -42.1338 -42.1338 -9.0348 -9.0348 -9.0344 -9.0344 -1.5266 -1.5266 -1.4795 -1.4795 0.2584 0.2584 0.3548 0.3548 1.0658 1.0658 1.1249 1.1249 1.8916 1.8916 1.9179 1.9179 5.3751 5.3751 5.7734 5.7734 6.6415 6.6415 6.6623 6.6623 k =-0.0711 0.1018 0.8734 ( 13992 PWs) bands (ev): -42.2469 -42.2469 -42.2466 -42.2466 -42.2211 -42.2211 -42.2200 -42.2200 -42.1594 -42.1594 -42.1582 -42.1582 -42.1340 -42.1340 -42.1337 -42.1337 -9.0352 -9.0352 -9.0348 -9.0348 -1.5367 -1.5367 -1.4835 -1.4835 0.2706 0.2706 0.3793 0.3793 1.0701 1.0701 1.1393 1.1393 1.8861 1.8861 1.9176 1.9176 5.3290 5.3290 5.7851 5.7851 6.6320 6.6320 6.6560 6.6560 k =-0.0813 0.1164 0.8734 ( 13990 PWs) bands (ev): -42.2472 -42.2472 -42.2469 -42.2469 -42.2211 -42.2211 -42.2199 -42.2199 -42.1593 -42.1593 -42.1580 -42.1580 -42.1339 -42.1339 -42.1335 -42.1335 -9.0357 -9.0357 -9.0353 -9.0353 -1.5471 -1.5471 -1.4887 -1.4887 0.2858 0.2858 0.4054 0.4054 1.0758 1.0758 1.1550 1.1550 1.8800 1.8800 1.9170 1.9170 5.2827 5.2827 5.7931 5.7931 6.6215 6.6215 6.6486 6.6486 k =-0.0914 0.1309 0.8734 ( 13986 PWs) bands (ev): -42.2476 -42.2476 -42.2473 -42.2473 -42.2211 -42.2211 -42.2197 -42.2197 -42.1592 -42.1592 -42.1577 -42.1577 -42.1338 -42.1338 -42.1334 -42.1334 -9.0363 -9.0363 -9.0358 -9.0358 -1.5577 -1.5577 -1.4948 -1.4948 0.3039 0.3039 0.4327 0.4327 1.0827 1.0827 1.1720 1.1720 1.8734 1.8734 1.9162 1.9162 5.2366 5.2366 5.7973 5.7973 6.6100 6.6100 6.6399 6.6399 k =-0.1016 0.1455 0.8734 ( 13990 PWs) bands (ev): -42.2481 -42.2481 -42.2477 -42.2477 -42.2210 -42.2210 -42.2196 -42.2196 -42.1591 -42.1591 -42.1575 -42.1575 -42.1337 -42.1337 -42.1332 -42.1332 -9.0370 -9.0370 -9.0364 -9.0364 -1.5685 -1.5685 -1.5019 -1.5019 0.3247 0.3247 0.4610 0.4610 1.0909 1.0909 1.1900 1.1900 1.8661 1.8661 1.9153 1.9153 5.1913 5.1913 5.7982 5.7982 6.5976 6.5976 6.6302 6.6302 k =-0.1117 0.1600 0.8734 ( 13986 PWs) bands (ev): -42.2485 -42.2485 -42.2482 -42.2482 -42.2209 -42.2209 -42.2195 -42.2195 -42.1589 -42.1589 -42.1573 -42.1573 -42.1335 -42.1335 -42.1330 -42.1330 -9.0377 -9.0377 -9.0371 -9.0371 -1.5794 -1.5794 -1.5097 -1.5097 0.3482 0.3482 0.4901 0.4901 1.1003 1.1003 1.2091 1.2091 1.8582 1.8582 1.9143 1.9143 5.1472 5.1472 5.7959 5.7959 6.5843 6.5843 6.6195 6.6195 k =-0.1219 0.1746 0.8734 ( 13984 PWs) bands (ev): -42.2490 -42.2490 -42.2487 -42.2487 -42.2208 -42.2208 -42.2193 -42.2193 -42.1588 -42.1588 -42.1570 -42.1570 -42.1333 -42.1333 -42.1328 -42.1328 -9.0384 -9.0384 -9.0378 -9.0378 -1.5901 -1.5901 -1.5181 -1.5181 0.3739 0.3739 0.5199 0.5199 1.1108 1.1108 1.2289 1.2289 1.8496 1.8496 1.9131 1.9131 5.1047 5.1047 5.7908 5.7908 6.5704 6.5704 6.6077 6.6077 k =-0.1219 0.1746 0.8734 ( 13984 PWs) bands (ev): -42.2490 -42.2490 -42.2487 -42.2487 -42.2208 -42.2208 -42.2193 -42.2193 -42.1588 -42.1588 -42.1570 -42.1570 -42.1333 -42.1333 -42.1328 -42.1328 -9.0384 -9.0384 -9.0378 -9.0378 -1.5901 -1.5901 -1.5181 -1.5181 0.3739 0.3739 0.5199 0.5199 1.1108 1.1108 1.2289 1.2289 1.8496 1.8496 1.9131 1.9131 5.1047 5.1047 5.7908 5.7908 6.5704 6.5704 6.6077 6.6077 k =-0.1294 0.1854 0.8602 ( 13970 PWs) bands (ev): -42.2503 -42.2503 -42.2482 -42.2482 -42.2203 -42.2203 -42.2197 -42.2197 -42.1589 -42.1589 -42.1566 -42.1566 -42.1332 -42.1332 -42.1326 -42.1326 -9.0411 -9.0411 -9.0363 -9.0363 -1.6195 -1.6195 -1.5012 -1.5012 0.3916 0.3916 0.5453 0.5453 1.1023 1.1023 1.2604 1.2604 1.8444 1.8444 1.9066 1.9066 5.0951 5.0951 5.8083 5.8083 6.5045 6.5045 6.5892 6.5892 k =-0.1370 0.1962 0.8470 ( 13967 PWs) bands (ev): -42.2515 -42.2515 -42.2478 -42.2478 -42.2200 -42.2200 -42.2197 -42.2197 -42.1590 -42.1590 -42.1562 -42.1562 -42.1336 -42.1336 -42.1319 -42.1319 -9.0438 -9.0438 -9.0349 -9.0349 -1.6480 -1.6480 -1.4847 -1.4847 0.4105 0.4105 0.5719 0.5719 1.0953 1.0953 1.2915 1.2915 1.8386 1.8386 1.9001 1.9001 5.0865 5.0865 5.8268 5.8268 6.4348 6.4348 6.5660 6.5660 k =-0.1446 0.2071 0.8337 ( 13969 PWs) bands (ev): -42.2528 -42.2528 -42.2475 -42.2475 -42.2204 -42.2204 -42.2191 -42.2191 -42.1591 -42.1591 -42.1558 -42.1558 -42.1340 -42.1340 -42.1312 -42.1312 -9.0464 -9.0464 -9.0335 -9.0335 -1.6758 -1.6758 -1.4687 -1.4687 0.4305 0.4305 0.5995 0.5995 1.0901 1.0901 1.3219 1.3219 1.8320 1.8321 1.8939 1.8939 5.0787 5.0787 5.8461 5.8461 6.3620 6.3620 6.5394 6.5394 k =-0.1521 0.2179 0.8205 ( 13964 PWs) bands (ev): -42.2540 -42.2540 -42.2472 -42.2472 -42.2208 -42.2208 -42.2184 -42.2184 -42.1591 -42.1591 -42.1554 -42.1554 -42.1343 -42.1343 -42.1305 -42.1305 -9.0490 -9.0490 -9.0323 -9.0323 -1.7026 -1.7026 -1.4534 -1.4534 0.4515 0.4515 0.6282 0.6282 1.0867 1.0867 1.3513 1.3513 1.8249 1.8249 1.8879 1.8879 5.0711 5.0711 5.8659 5.8659 6.2875 6.2875 6.5110 6.5110 k =-0.1597 0.2287 0.8073 ( 13977 PWs) bands (ev): -42.2551 -42.2551 -42.2470 -42.2470 -42.2212 -42.2212 -42.2178 -42.2178 -42.1592 -42.1592 -42.1550 -42.1550 -42.1347 -42.1347 -42.1298 -42.1298 -9.0516 -9.0516 -9.0312 -9.0312 -1.7284 -1.7284 -1.4386 -1.4386 0.4731 0.4731 0.6576 0.6576 1.0851 1.0851 1.3795 1.3795 1.8170 1.8170 1.8823 1.8823 5.0631 5.0631 5.8852 5.8852 6.2128 6.2128 6.4824 6.4824 k =-0.1673 0.2395 0.7941 ( 13982 PWs) bands (ev): -42.2562 -42.2562 -42.2469 -42.2469 -42.2216 -42.2216 -42.2171 -42.2171 -42.1593 -42.1593 -42.1546 -42.1546 -42.1350 -42.1350 -42.1292 -42.1292 -9.0542 -9.0542 -9.0301 -9.0301 -1.7532 -1.7532 -1.4245 -1.4245 0.4954 0.4954 0.6876 0.6876 1.0855 1.0855 1.4064 1.4064 1.8085 1.8085 1.8773 1.8773 5.0544 5.0544 5.9017 5.9017 6.1407 6.1407 6.4553 6.4553 k =-0.1748 0.2504 0.7809 ( 13990 PWs) bands (ev): -42.2573 -42.2573 -42.2468 -42.2468 -42.2220 -42.2220 -42.2164 -42.2164 -42.1593 -42.1593 -42.1542 -42.1542 -42.1352 -42.1352 -42.1285 -42.1285 -9.0567 -9.0567 -9.0292 -9.0292 -1.7769 -1.7769 -1.4110 -1.4110 0.5180 0.5180 0.7180 0.7180 1.0880 1.0880 1.4315 1.4315 1.7994 1.7994 1.8731 1.8731 5.0441 5.0441 5.9086 5.9086 6.0789 6.0789 6.4313 6.4313 k =-0.1824 0.2612 0.7677 ( 13980 PWs) bands (ev): -42.2583 -42.2583 -42.2467 -42.2467 -42.2224 -42.2224 -42.2157 -42.2157 -42.1594 -42.1594 -42.1539 -42.1539 -42.1355 -42.1355 -42.1279 -42.1279 -9.0591 -9.0591 -9.0283 -9.0283 -1.7995 -1.7995 -1.3983 -1.3983 0.5408 0.5408 0.7486 0.7486 1.0926 1.0926 1.4547 1.4547 1.7897 1.7897 1.8696 1.8696 5.0319 5.0319 5.8887 5.8887 6.0447 6.0447 6.4120 6.4120 k =-0.1899 0.2720 0.7545 ( 13972 PWs) bands (ev): -42.2593 -42.2593 -42.2467 -42.2467 -42.2228 -42.2228 -42.2150 -42.2150 -42.1595 -42.1595 -42.1535 -42.1535 -42.1357 -42.1357 -42.1273 -42.1273 -9.0614 -9.0614 -9.0275 -9.0275 -1.8209 -1.8209 -1.3864 -1.3864 0.5636 0.5636 0.7792 0.7792 1.0993 1.0993 1.4757 1.4757 1.7794 1.7794 1.8673 1.8673 5.0172 5.0172 5.8351 5.8351 6.0456 6.0456 6.3986 6.3986 k =-0.1975 0.2829 0.7413 ( 13970 PWs) bands (ev): -42.2602 -42.2602 -42.2467 -42.2467 -42.2231 -42.2231 -42.2143 -42.2143 -42.1595 -42.1595 -42.1531 -42.1531 -42.1359 -42.1359 -42.1268 -42.1268 -9.0637 -9.0637 -9.0268 -9.0268 -1.8411 -1.8411 -1.3753 -1.3753 0.5862 0.5862 0.8096 0.8096 1.1082 1.1082 1.4943 1.4943 1.7686 1.7686 1.8661 1.8661 4.9998 4.9998 5.7653 5.7653 6.0644 6.0644 6.3923 6.3923 k =-0.2051 0.2937 0.7281 ( 13975 PWs) bands (ev): -42.2611 -42.2611 -42.2467 -42.2467 -42.2235 -42.2235 -42.2136 -42.2136 -42.1596 -42.1596 -42.1528 -42.1528 -42.1361 -42.1361 -42.1263 -42.1263 -9.0658 -9.0658 -9.0261 -9.0261 -1.8599 -1.8599 -1.3651 -1.3651 0.6085 0.6085 0.8395 0.8395 1.1193 1.1193 1.5104 1.5104 1.7574 1.7574 1.8662 1.8662 4.9795 4.9795 5.6902 5.6902 6.0906 6.0906 6.3940 6.3940 k =-0.2126 0.3045 0.7149 ( 13972 PWs) bands (ev): -42.2619 -42.2619 -42.2467 -42.2467 -42.2239 -42.2239 -42.2130 -42.2130 -42.1596 -42.1596 -42.1525 -42.1525 -42.1362 -42.1362 -42.1258 -42.1258 -9.0679 -9.0679 -9.0255 -9.0255 -1.8775 -1.8775 -1.3557 -1.3557 0.6301 0.6301 0.8687 0.8687 1.1326 1.1326 1.5236 1.5236 1.7458 1.7458 1.8677 1.8677 4.9565 4.9565 5.6137 5.6137 6.1204 6.1204 6.4042 6.4042 k =-0.2202 0.3154 0.7017 ( 13966 PWs) bands (ev): -42.2627 -42.2627 -42.2468 -42.2468 -42.2243 -42.2243 -42.2123 -42.2123 -42.1596 -42.1596 -42.1522 -42.1522 -42.1364 -42.1364 -42.1253 -42.1253 -9.0698 -9.0698 -9.0250 -9.0250 -1.8938 -1.8938 -1.3473 -1.3473 0.6509 0.6509 0.8968 0.8968 1.1481 1.1481 1.5341 1.5341 1.7338 1.7338 1.8706 1.8706 4.9311 4.9311 5.5373 5.5373 6.1526 6.1526 6.4231 6.4231 k =-0.2278 0.3262 0.6884 ( 13972 PWs) bands (ev): -42.2634 -42.2634 -42.2469 -42.2469 -42.2246 -42.2246 -42.2117 -42.2117 -42.1597 -42.1597 -42.1520 -42.1520 -42.1365 -42.1365 -42.1249 -42.1249 -9.0716 -9.0716 -9.0246 -9.0246 -1.9087 -1.9087 -1.3397 -1.3397 0.6708 0.6708 0.9237 0.9237 1.1657 1.1657 1.5417 1.5417 1.7217 1.7217 1.8747 1.8747 4.9040 4.9040 5.4617 5.4617 6.1867 6.1867 6.4508 6.4508 k =-0.2353 0.3370 0.6752 ( 13972 PWs) bands (ev): -42.2641 -42.2641 -42.2470 -42.2470 -42.2249 -42.2249 -42.2112 -42.2112 -42.1597 -42.1597 -42.1517 -42.1517 -42.1366 -42.1366 -42.1245 -42.1245 -9.0733 -9.0733 -9.0242 -9.0242 -1.9223 -1.9223 -1.3332 -1.3332 0.6894 0.6894 0.9490 0.9490 1.1853 1.1853 1.5467 1.5467 1.7095 1.7095 1.8800 1.8800 4.8759 4.8759 5.3875 5.3875 6.2222 6.2222 6.4869 6.4869 k =-0.2429 0.3478 0.6620 ( 13967 PWs) bands (ev): -42.2647 -42.2647 -42.2470 -42.2470 -42.2252 -42.2252 -42.2106 -42.2106 -42.1597 -42.1597 -42.1515 -42.1515 -42.1367 -42.1367 -42.1241 -42.1241 -9.0749 -9.0749 -9.0238 -9.0238 -1.9344 -1.9344 -1.3276 -1.3276 0.7067 0.7067 0.9724 0.9724 1.2069 1.2069 1.5493 1.5493 1.6973 1.6973 1.8860 1.8860 4.8476 4.8476 5.3150 5.3150 6.2589 6.2589 6.5310 6.5310 k =-0.2504 0.3587 0.6488 ( 13970 PWs) bands (ev): -42.2652 -42.2652 -42.2471 -42.2471 -42.2255 -42.2255 -42.2101 -42.2101 -42.1597 -42.1597 -42.1513 -42.1513 -42.1367 -42.1367 -42.1238 -42.1238 -9.0762 -9.0762 -9.0235 -9.0235 -1.9451 -1.9451 -1.3230 -1.3230 0.7225 0.7225 0.9937 0.9937 1.2303 1.2303 1.5498 1.5498 1.6852 1.6852 1.8924 1.8924 4.8201 4.8201 5.2444 5.2444 6.2967 6.2967 6.5827 6.5827 k =-0.2580 0.3695 0.6356 ( 13979 PWs) bands (ev): -42.2657 -42.2657 -42.2472 -42.2472 -42.2258 -42.2258 -42.2097 -42.2097 -42.1597 -42.1597 -42.1512 -42.1512 -42.1368 -42.1368 -42.1235 -42.1235 -9.0775 -9.0775 -9.0233 -9.0233 -1.9544 -1.9544 -1.3194 -1.3194 0.7366 0.7367 1.0126 1.0126 1.2553 1.2553 1.5484 1.5485 1.6734 1.6734 1.8990 1.8990 4.7941 4.7941 5.1760 5.1760 6.3354 6.3354 6.6412 6.6412 k =-0.2656 0.3803 0.6224 ( 13981 PWs) bands (ev): -42.2661 -42.2661 -42.2472 -42.2472 -42.2260 -42.2260 -42.2093 -42.2093 -42.1597 -42.1597 -42.1511 -42.1511 -42.1369 -42.1369 -42.1232 -42.1232 -9.0786 -9.0786 -9.0231 -9.0231 -1.9622 -1.9622 -1.3168 -1.3168 0.7491 0.7491 1.0289 1.0289 1.2816 1.2816 1.5456 1.5456 1.6620 1.6620 1.9051 1.9051 4.7706 4.7706 5.1101 5.1101 6.3746 6.3746 6.7059 6.7059 k =-0.2731 0.3912 0.6092 ( 13985 PWs) bands (ev): -42.2665 -42.2665 -42.2473 -42.2473 -42.2262 -42.2262 -42.2090 -42.2090 -42.1597 -42.1597 -42.1510 -42.1510 -42.1369 -42.1369 -42.1230 -42.1230 -9.0795 -9.0795 -9.0229 -9.0229 -1.9686 -1.9686 -1.3152 -1.3152 0.7597 0.7597 1.0422 1.0422 1.3090 1.3091 1.5417 1.5417 1.6513 1.6513 1.9106 1.9106 4.7504 4.7504 5.0467 5.0467 6.4143 6.4143 6.7760 6.7760 k =-0.2807 0.4020 0.5960 ( 13983 PWs) bands (ev): -42.2668 -42.2668 -42.2474 -42.2474 -42.2264 -42.2264 -42.2087 -42.2087 -42.1597 -42.1597 -42.1509 -42.1509 -42.1369 -42.1369 -42.1228 -42.1228 -9.0802 -9.0802 -9.0228 -9.0228 -1.9734 -1.9734 -1.3145 -1.3145 0.7684 0.7684 1.0524 1.0524 1.3370 1.3370 1.5369 1.5369 1.6414 1.6414 1.9150 1.9150 4.7341 4.7341 4.9863 4.9863 6.4540 6.4540 6.8506 6.8506 k =-0.2883 0.4128 0.5828 ( 13979 PWs) bands (ev): -42.2670 -42.2670 -42.2474 -42.2474 -42.2266 -42.2266 -42.2084 -42.2084 -42.1597 -42.1597 -42.1508 -42.1508 -42.1370 -42.1370 -42.1227 -42.1227 -9.0808 -9.0808 -9.0227 -9.0227 -1.9768 -1.9768 -1.3149 -1.3149 0.7753 0.7753 1.0592 1.0592 1.3650 1.3650 1.5317 1.5317 1.6328 1.6328 1.9181 1.9181 4.7224 4.7224 4.9288 4.9288 6.4935 6.4935 6.9288 6.9288 k =-0.2958 0.4237 0.5696 ( 13981 PWs) bands (ev): -42.2672 -42.2672 -42.2474 -42.2474 -42.2267 -42.2267 -42.2083 -42.2083 -42.1597 -42.1597 -42.1508 -42.1508 -42.1370 -42.1370 -42.1226 -42.1226 -9.0812 -9.0812 -9.0227 -9.0227 -1.9787 -1.9787 -1.3162 -1.3162 0.7804 0.7804 1.0625 1.0625 1.3921 1.3921 1.5262 1.5262 1.6261 1.6261 1.9197 1.9197 4.7156 4.7156 4.8746 4.8746 6.5322 6.5322 7.0092 7.0092 k =-0.3034 0.4345 0.5563 ( 13973 PWs) bands (ev): -42.2673 -42.2673 -42.2474 -42.2474 -42.2268 -42.2268 -42.2081 -42.2081 -42.1596 -42.1596 -42.1508 -42.1508 -42.1370 -42.1370 -42.1225 -42.1225 -9.0815 -9.0815 -9.0227 -9.0227 -1.9791 -1.9791 -1.3184 -1.3184 0.7837 0.7837 1.0621 1.0621 1.4170 1.4170 1.5206 1.5206 1.6223 1.6223 1.9194 1.9194 4.7142 4.7142 4.8238 4.8238 6.5698 6.5698 7.0903 7.0903 k =-0.3109 0.4453 0.5431 ( 13983 PWs) bands (ev): -42.2673 -42.2673 -42.2474 -42.2474 -42.2269 -42.2269 -42.2081 -42.2081 -42.1595 -42.1595 -42.1509 -42.1509 -42.1370 -42.1370 -42.1225 -42.1225 -9.0815 -9.0815 -9.0227 -9.0227 -1.9780 -1.9780 -1.3215 -1.3215 0.7853 0.7853 1.0580 1.0580 1.4380 1.4380 1.5152 1.5152 1.6226 1.6226 1.9174 1.9174 4.7185 4.7185 4.7768 4.7768 6.6055 6.6055 7.1698 7.1698 k =-0.3109 0.4453 0.5431 ( 13983 PWs) bands (ev): -42.2673 -42.2673 -42.2474 -42.2474 -42.2269 -42.2269 -42.2081 -42.2081 -42.1595 -42.1595 -42.1509 -42.1509 -42.1370 -42.1370 -42.1225 -42.1225 -9.0815 -9.0815 -9.0227 -9.0227 -1.9780 -1.9780 -1.3215 -1.3215 0.7853 0.7853 1.0580 1.0580 1.4380 1.4380 1.5152 1.5152 1.6226 1.6226 1.9174 1.9174 4.7185 4.7185 4.7768 4.7768 6.6055 6.6055 7.1698 7.1698 k =-0.3034 0.4345 0.5299 ( 13989 PWs) bands (ev): -42.2678 -42.2678 -42.2461 -42.2461 -42.2274 -42.2274 -42.2076 -42.2076 -42.1600 -42.1600 -42.1508 -42.1508 -42.1379 -42.1379 -42.1221 -42.1221 -9.0830 -9.0830 -9.0199 -9.0199 -1.9901 -1.9901 -1.2971 -1.2971 0.7678 0.7678 1.0354 1.0354 1.4325 1.4325 1.5232 1.5232 1.6220 1.6220 1.9221 1.9221 4.6944 4.6944 4.7343 4.7343 6.5968 6.5968 7.2171 7.2171 k =-0.2958 0.4236 0.5166 ( 13997 PWs) bands (ev): -42.2683 -42.2683 -42.2447 -42.2447 -42.2278 -42.2278 -42.2072 -42.2072 -42.1604 -42.1604 -42.1508 -42.1508 -42.1387 -42.1387 -42.1217 -42.1217 -9.0846 -9.0846 -9.0171 -9.0171 -2.0015 -2.0015 -1.2724 -1.2724 0.7514 0.7514 1.0129 1.0129 1.4271 1.4271 1.5305 1.5305 1.6209 1.6209 1.9254 1.9254 4.6753 4.6753 4.6961 4.6961 6.5879 6.5879 7.2615 7.2615 k =-0.2882 0.4127 0.5034 ( 14003 PWs) bands (ev): -42.2689 -42.2689 -42.2433 -42.2433 -42.2282 -42.2282 -42.2068 -42.2068 -42.1609 -42.1609 -42.1507 -42.1507 -42.1396 -42.1396 -42.1213 -42.1213 -9.0862 -9.0862 -9.0143 -9.0143 -2.0122 -2.0122 -1.2475 -1.2475 0.7363 0.7363 0.9907 0.9907 1.4220 1.4220 1.5371 1.5371 1.6195 1.6195 1.9272 1.9272 4.6608 4.6608 4.6623 4.6623 6.5790 6.5790 7.3019 7.3019 k =-0.2806 0.4019 0.4901 ( 14003 PWs) bands (ev): -42.2696 -42.2696 -42.2418 -42.2418 -42.2285 -42.2285 -42.2064 -42.2064 -42.1613 -42.1613 -42.1507 -42.1507 -42.1404 -42.1404 -42.1209 -42.1209 -9.0880 -9.0880 -9.0116 -9.0116 -2.0220 -2.0220 -1.2225 -1.2225 0.7225 0.7225 0.9687 0.9687 1.4171 1.4171 1.5430 1.5430 1.6178 1.6178 1.9276 1.9276 4.6326 4.6326 4.6513 4.6513 6.5701 6.5701 7.3377 7.3377 k =-0.2730 0.3910 0.4769 ( 14019 PWs) bands (ev): -42.2703 -42.2703 -42.2404 -42.2404 -42.2289 -42.2289 -42.2061 -42.2061 -42.1617 -42.1617 -42.1506 -42.1506 -42.1413 -42.1413 -42.1205 -42.1205 -9.0898 -9.0898 -9.0089 -9.0089 -2.0311 -2.0311 -1.1975 -1.1975 0.7100 0.7100 0.9472 0.9472 1.4122 1.4122 1.5484 1.5484 1.6159 1.6159 1.9266 1.9266 4.6074 4.6074 4.6458 4.6458 6.5613 6.5613 7.3679 7.3679 k =-0.2654 0.3802 0.4637 ( 14015 PWs) bands (ev): -42.2711 -42.2711 -42.2389 -42.2389 -42.2292 -42.2292 -42.2057 -42.2057 -42.1620 -42.1620 -42.1505 -42.1505 -42.1422 -42.1422 -42.1201 -42.1201 -9.0918 -9.0918 -9.0063 -9.0063 -2.0394 -2.0394 -1.1724 -1.1724 0.6989 0.6989 0.9261 0.9261 1.4074 1.4074 1.5532 1.5532 1.6139 1.6139 1.9242 1.9242 4.5866 4.5866 4.6442 4.6442 6.5527 6.5527 7.3917 7.3917 k =-0.2579 0.3693 0.4504 ( 14015 PWs) bands (ev): -42.2720 -42.2720 -42.2375 -42.2375 -42.2294 -42.2294 -42.2054 -42.2054 -42.1624 -42.1624 -42.1504 -42.1504 -42.1431 -42.1431 -42.1196 -42.1196 -9.0938 -9.0938 -9.0037 -9.0037 -2.0470 -2.0470 -1.1475 -1.1475 0.6891 0.6891 0.9057 0.9057 1.4025 1.4025 1.5577 1.5577 1.6118 1.6118 1.9205 1.9205 4.5702 4.5702 4.6460 4.6460 6.5441 6.5441 7.4086 7.4086 k =-0.2503 0.3584 0.4372 ( 14003 PWs) bands (ev): -42.2729 -42.2729 -42.2360 -42.2360 -42.2296 -42.2296 -42.2051 -42.2051 -42.1627 -42.1627 -42.1503 -42.1503 -42.1440 -42.1440 -42.1192 -42.1192 -9.0959 -9.0959 -9.0012 -9.0012 -2.0538 -2.0538 -1.1226 -1.1226 0.6808 0.6808 0.8859 0.8859 1.3975 1.3975 1.5617 1.5617 1.6098 1.6098 1.9155 1.9155 4.5581 4.5581 4.6509 4.6509 6.5357 6.5357 7.4179 7.4179 k =-0.2427 0.3476 0.4239 ( 14003 PWs) bands (ev): -42.2738 -42.2738 -42.2345 -42.2345 -42.2298 -42.2298 -42.2048 -42.2048 -42.1630 -42.1630 -42.1502 -42.1502 -42.1448 -42.1448 -42.1187 -42.1187 -9.0981 -9.0981 -8.9988 -8.9988 -2.0598 -2.0598 -1.0980 -1.0980 0.6738 0.6738 0.8669 0.8669 1.3921 1.3921 1.5654 1.5654 1.6080 1.6080 1.9094 1.9094 4.5504 4.5504 4.6583 4.6583 6.5274 6.5274 7.4198 7.4198 k =-0.2351 0.3367 0.4107 ( 14005 PWs) bands (ev): -42.2748 -42.2748 -42.2330 -42.2330 -42.2300 -42.2300 -42.2046 -42.2046 -42.1633 -42.1633 -42.1500 -42.1500 -42.1457 -42.1457 -42.1182 -42.1182 -9.1003 -9.1003 -8.9965 -8.9965 -2.0652 -2.0652 -1.0737 -1.0737 0.6683 0.6683 0.8487 0.8487 1.3865 1.3865 1.5689 1.5689 1.6065 1.6065 1.9023 1.9023 4.5471 4.5471 4.6675 4.6675 6.5192 6.5192 7.4146 7.4146 k =-0.2275 0.3258 0.3974 ( 13995 PWs) bands (ev): -42.2759 -42.2759 -42.2316 -42.2316 -42.2302 -42.2302 -42.2043 -42.2043 -42.1635 -42.1635 -42.1498 -42.1498 -42.1466 -42.1466 -42.1177 -42.1177 -9.1027 -9.1027 -8.9942 -8.9942 -2.0698 -2.0698 -1.0496 -1.0496 0.6642 0.6642 0.8315 0.8315 1.3803 1.3803 1.5721 1.5721 1.6054 1.6054 1.8944 1.8944 4.5480 4.5480 4.6781 4.6781 6.5111 6.5111 7.4029 7.4029 k =-0.2199 0.3150 0.3842 ( 13999 PWs) bands (ev): -42.2769 -42.2769 -42.2304 -42.2304 -42.2301 -42.2301 -42.2041 -42.2041 -42.1637 -42.1637 -42.1497 -42.1497 -42.1475 -42.1475 -42.1172 -42.1172 -9.1050 -9.1050 -8.9921 -8.9921 -2.0739 -2.0739 -1.0259 -1.0259 0.6615 0.6615 0.8153 0.8153 1.3737 1.3737 1.5752 1.5752 1.6048 1.6048 1.8858 1.8858 4.5532 4.5532 4.6892 4.6892 6.5030 6.5030 7.3859 7.3859 k =-0.2124 0.3041 0.3709 ( 14005 PWs) bands (ev): -42.2780 -42.2780 -42.2305 -42.2305 -42.2287 -42.2287 -42.2040 -42.2040 -42.1639 -42.1639 -42.1495 -42.1495 -42.1484 -42.1484 -42.1168 -42.1168 -9.1075 -9.1075 -8.9900 -8.9900 -2.0773 -2.0773 -1.0026 -1.0026 0.6602 0.6602 0.8002 0.8002 1.3666 1.3666 1.5782 1.5782 1.6045 1.6045 1.8765 1.8765 4.5626 4.5626 4.7002 4.7002 6.4950 6.4950 7.3650 7.3650 k =-0.2048 0.2933 0.3577 ( 13999 PWs) bands (ev): -42.2791 -42.2791 -42.2307 -42.2307 -42.2272 -42.2272 -42.2038 -42.2038 -42.1641 -42.1641 -42.1493 -42.1493 -42.1492 -42.1492 -42.1163 -42.1163 -9.1099 -9.1099 -8.9880 -8.9880 -2.0802 -2.0802 -0.9798 -0.9798 0.6603 0.6603 0.7863 0.7863 1.3589 1.3589 1.5811 1.5811 1.6046 1.6046 1.8669 1.8669 4.5763 4.5763 4.7105 4.7105 6.4870 6.4870 7.3414 7.3414 k =-0.1972 0.2824 0.3444 ( 14007 PWs) bands (ev): -42.2802 -42.2802 -42.2308 -42.2308 -42.2258 -42.2258 -42.2037 -42.2037 -42.1642 -42.1642 -42.1501 -42.1501 -42.1490 -42.1490 -42.1158 -42.1158 -9.1124 -9.1124 -8.9861 -8.9861 -2.0825 -2.0825 -0.9575 -0.9575 0.6618 0.6618 0.7736 0.7736 1.3507 1.3507 1.5840 1.5840 1.6050 1.6050 1.8569 1.8569 4.5941 4.5941 4.7192 4.7192 6.4792 6.4792 7.3169 7.3169 k =-0.1896 0.2715 0.3312 ( 14015 PWs) bands (ev): -42.2813 -42.2813 -42.2309 -42.2309 -42.2244 -42.2244 -42.2036 -42.2036 -42.1643 -42.1643 -42.1510 -42.1510 -42.1488 -42.1488 -42.1153 -42.1153 -9.1149 -9.1149 -8.9843 -8.9843 -2.0844 -2.0844 -0.9358 -0.9358 0.6648 0.6648 0.7621 0.7621 1.3421 1.3421 1.5869 1.5869 1.6056 1.6056 1.8467 1.8467 4.6161 4.6161 4.7257 4.7257 6.4714 6.4714 7.2928 7.2928 k =-0.1820 0.2607 0.3179 ( 14019 PWs) bands (ev): -42.2824 -42.2824 -42.2311 -42.2311 -42.2230 -42.2230 -42.2035 -42.2035 -42.1644 -42.1644 -42.1518 -42.1518 -42.1485 -42.1485 -42.1148 -42.1148 -9.1175 -9.1175 -8.9826 -8.9826 -2.0859 -2.0859 -0.9146 -0.9146 0.6692 0.6692 0.7520 0.7520 1.3331 1.3331 1.5899 1.5899 1.6061 1.6061 1.8364 1.8364 4.6422 4.6422 4.7292 4.7292 6.4638 6.4638 7.2707 7.2707 k =-0.1744 0.2498 0.3047 ( 14021 PWs) bands (ev): -42.2835 -42.2835 -42.2312 -42.2312 -42.2217 -42.2217 -42.2035 -42.2035 -42.1645 -42.1645 -42.1526 -42.1526 -42.1483 -42.1483 -42.1144 -42.1144 -9.1200 -9.1200 -8.9810 -8.9810 -2.0870 -2.0870 -0.8941 -0.8941 0.6750 0.6750 0.7432 0.7432 1.3238 1.3238 1.5929 1.5929 1.6064 1.6064 1.8262 1.8262 4.6725 4.6725 4.7291 4.7291 6.4565 6.4565 7.2518 7.2518 k =-0.1668 0.2390 0.2914 ( 14025 PWs) bands (ev): -42.2846 -42.2846 -42.2314 -42.2314 -42.2204 -42.2204 -42.2035 -42.2035 -42.1645 -42.1645 -42.1534 -42.1534 -42.1480 -42.1480 -42.1139 -42.1139 -9.1226 -9.1226 -8.9795 -8.9795 -2.0878 -2.0878 -0.8743 -0.8743 0.6824 0.6824 0.7357 0.7357 1.3143 1.3143 1.5960 1.5960 1.6064 1.6064 1.8160 1.8160 4.7070 4.7070 4.7250 4.7250 6.4495 6.4495 7.2373 7.2373 k =-0.1593 0.2281 0.2782 ( 14021 PWs) bands (ev): -42.2857 -42.2857 -42.2315 -42.2315 -42.2191 -42.2191 -42.2035 -42.2035 -42.1645 -42.1645 -42.1542 -42.1542 -42.1477 -42.1477 -42.1135 -42.1135 -9.1251 -9.1251 -8.9781 -8.9781 -2.0883 -2.0883 -0.8552 -0.8552 0.6912 0.6912 0.7296 0.7296 1.3046 1.3046 1.5990 1.5990 1.6061 1.6061 1.8061 1.8061 4.7163 4.7163 4.7457 4.7457 6.4429 6.4429 7.2281 7.2281 k =-0.1517 0.2172 0.2649 ( 14025 PWs) bands (ev): -42.2867 -42.2867 -42.2317 -42.2317 -42.2179 -42.2179 -42.2035 -42.2035 -42.1645 -42.1645 -42.1550 -42.1550 -42.1474 -42.1474 -42.1130 -42.1130 -9.1276 -9.1276 -8.9768 -8.9768 -2.0886 -2.0886 -0.8369 -0.8369 0.7016 0.7016 0.7247 0.7248 1.2950 1.2950 1.6008 1.6008 1.6062 1.6062 1.7963 1.7963 4.7029 4.7029 4.7885 4.7885 6.4370 6.4370 7.2250 7.2250 k =-0.1441 0.2064 0.2517 ( 14037 PWs) bands (ev): -42.2878 -42.2878 -42.2318 -42.2318 -42.2167 -42.2167 -42.2035 -42.2035 -42.1644 -42.1644 -42.1557 -42.1557 -42.1472 -42.1472 -42.1126 -42.1126 -9.1300 -9.1300 -8.9756 -8.9756 -2.0887 -2.0887 -0.8194 -0.8194 0.7133 0.7133 0.7214 0.7214 1.2854 1.2854 1.5994 1.5994 1.6087 1.6087 1.7869 1.7869 4.6848 4.6848 4.8356 4.8356 6.4317 6.4317 7.2284 7.2284 k =-0.1365 0.1955 0.2385 ( 14033 PWs) bands (ev): -42.2888 -42.2888 -42.2320 -42.2320 -42.2155 -42.2155 -42.2035 -42.2035 -42.1644 -42.1644 -42.1564 -42.1564 -42.1469 -42.1469 -42.1122 -42.1122 -9.1324 -9.1324 -8.9745 -8.9745 -2.0887 -2.0887 -0.8028 -0.8028 0.7182 0.7182 0.7276 0.7276 1.2759 1.2759 1.5956 1.5956 1.6125 1.6125 1.7779 1.7779 4.6620 4.6620 4.8869 4.8869 6.4273 6.4273 7.2386 7.2386 k =-0.1289 0.1846 0.2252 ( 14029 PWs) bands (ev): -42.2898 -42.2898 -42.2321 -42.2321 -42.2144 -42.2144 -42.2036 -42.2036 -42.1643 -42.1643 -42.1571 -42.1571 -42.1466 -42.1466 -42.1118 -42.1118 -9.1348 -9.1348 -8.9735 -8.9735 -2.0885 -2.0885 -0.7870 -0.7870 0.7172 0.7172 0.7426 0.7426 1.2666 1.2666 1.5900 1.5900 1.6169 1.6169 1.7692 1.7692 4.6349 4.6349 4.9425 4.9425 6.4239 6.4239 7.2556 7.2556 k =-0.1213 0.1738 0.2120 ( 14007 PWs) bands (ev): -42.2907 -42.2907 -42.2323 -42.2323 -42.2133 -42.2133 -42.2037 -42.2037 -42.1642 -42.1642 -42.1577 -42.1577 -42.1463 -42.1463 -42.1114 -42.1114 -9.1371 -9.1371 -8.9726 -8.9726 -2.0883 -2.0883 -0.7722 -0.7722 0.7170 0.7170 0.7593 0.7593 1.2577 1.2577 1.5826 1.5826 1.6216 1.6216 1.7610 1.7610 4.6038 4.6038 5.0024 5.0024 6.4216 6.4216 7.2181 7.2181 k =-0.1138 0.1629 0.1987 ( 13991 PWs) bands (ev): -42.2916 -42.2916 -42.2324 -42.2324 -42.2123 -42.2123 -42.2037 -42.2037 -42.1641 -42.1641 -42.1583 -42.1583 -42.1460 -42.1460 -42.1110 -42.1110 -9.1393 -9.1393 -8.9717 -8.9717 -2.0879 -2.0879 -0.7582 -0.7582 0.7177 0.7177 0.7777 0.7777 1.2490 1.2490 1.5733 1.5733 1.6267 1.6267 1.7533 1.7533 4.5694 4.5694 5.0666 5.0666 6.4207 6.4207 7.1798 7.1798 k =-0.1062 0.1521 0.1855 ( 13991 PWs) bands (ev): -42.2924 -42.2924 -42.2326 -42.2326 -42.2114 -42.2114 -42.2038 -42.2038 -42.1640 -42.1640 -42.1589 -42.1589 -42.1457 -42.1457 -42.1107 -42.1107 -9.1414 -9.1414 -8.9709 -8.9709 -2.0876 -2.0876 -0.7452 -0.7452 0.7193 0.7193 0.7977 0.7977 1.2408 1.2408 1.5620 1.5620 1.6321 1.6321 1.7460 1.7460 4.5323 4.5323 5.1352 5.1352 6.4211 6.4211 7.1426 7.1426 k =-0.0986 0.1412 0.1722 ( 13979 PWs) bands (ev): -42.2932 -42.2932 -42.2327 -42.2327 -42.2105 -42.2105 -42.2039 -42.2039 -42.1639 -42.1639 -42.1594 -42.1594 -42.1455 -42.1455 -42.1104 -42.1104 -9.1434 -9.1434 -8.9702 -8.9702 -2.0873 -2.0873 -0.7332 -0.7332 0.7216 0.7216 0.8194 0.8194 1.2329 1.2329 1.5487 1.5487 1.6378 1.6378 1.7392 1.7392 4.4933 4.4933 5.2080 5.2080 6.4231 6.4231 7.1064 7.1064 k =-0.0910 0.1303 0.1590 ( 13981 PWs) bands (ev): -42.2940 -42.2940 -42.2329 -42.2329 -42.2096 -42.2096 -42.2040 -42.2040 -42.1638 -42.1638 -42.1599 -42.1599 -42.1452 -42.1452 -42.1100 -42.1100 -9.1453 -9.1453 -8.9696 -8.9696 -2.0869 -2.0869 -0.7221 -0.7221 0.7244 0.7244 0.8425 0.8425 1.2256 1.2256 1.5333 1.5333 1.6437 1.6437 1.7329 1.7329 4.4532 4.4532 5.2852 5.2852 6.4265 6.4265 7.0713 7.0713 k =-0.0834 0.1195 0.1457 ( 13987 PWs) bands (ev): -42.2947 -42.2947 -42.2330 -42.2330 -42.2088 -42.2088 -42.2040 -42.2040 -42.1637 -42.1637 -42.1604 -42.1604 -42.1450 -42.1450 -42.1098 -42.1098 -9.1471 -9.1471 -8.9690 -8.9690 -2.0866 -2.0866 -0.7120 -0.7120 0.7277 0.7277 0.8672 0.8672 1.2187 1.2187 1.5157 1.5157 1.6498 1.6498 1.7272 1.7272 4.4127 4.4127 5.3666 5.3666 6.4316 6.4316 7.0374 7.0374 k =-0.0758 0.1086 0.1325 ( 13963 PWs) bands (ev): -42.2953 -42.2953 -42.2331 -42.2331 -42.2081 -42.2081 -42.2041 -42.2041 -42.1636 -42.1636 -42.1609 -42.1609 -42.1447 -42.1447 -42.1095 -42.1095 -9.1488 -9.1488 -8.9685 -8.9685 -2.0862 -2.0862 -0.7028 -0.7028 0.7313 0.7313 0.8933 0.8933 1.2124 1.2124 1.4961 1.4961 1.6559 1.6559 1.7220 1.7220 4.3726 4.3726 5.4521 5.4521 6.4383 6.4383 7.0045 7.0045 k =-0.0683 0.0978 0.1192 ( 13969 PWs) bands (ev): -42.2959 -42.2959 -42.2332 -42.2332 -42.2074 -42.2074 -42.2042 -42.2042 -42.1635 -42.1635 -42.1613 -42.1613 -42.1445 -42.1445 -42.1093 -42.1093 -9.1503 -9.1503 -8.9681 -8.9681 -2.0860 -2.0860 -0.6946 -0.6946 0.7350 0.7350 0.9207 0.9207 1.2066 1.2066 1.4746 1.4746 1.6621 1.6621 1.7173 1.7173 4.3337 4.3337 5.5417 5.5417 6.4465 6.4465 6.9729 6.9729 k =-0.0607 0.0869 0.1060 ( 13961 PWs) bands (ev): -42.2965 -42.2965 -42.2334 -42.2334 -42.2068 -42.2068 -42.2043 -42.2043 -42.1634 -42.1634 -42.1616 -42.1616 -42.1443 -42.1443 -42.1090 -42.1090 -9.1517 -9.1517 -8.9677 -8.9677 -2.0857 -2.0857 -0.6873 -0.6873 0.7388 0.7388 0.9494 0.9494 1.2013 1.2013 1.4511 1.4511 1.6681 1.6681 1.7131 1.7131 4.2968 4.2968 5.6350 5.6350 6.4562 6.4562 6.9426 6.9426 k =-0.0531 0.0760 0.0927 ( 13949 PWs) bands (ev): -42.2970 -42.2970 -42.2335 -42.2335 -42.2063 -42.2063 -42.2043 -42.2043 -42.1633 -42.1633 -42.1619 -42.1619 -42.1442 -42.1442 -42.1088 -42.1088 -9.1529 -9.1529 -8.9674 -8.9674 -2.0855 -2.0855 -0.6809 -0.6809 0.7424 0.7424 0.9791 0.9791 1.1967 1.1967 1.4258 1.4258 1.6738 1.6738 1.7095 1.7095 4.2624 4.2624 5.7318 5.7318 6.4672 6.4672 6.9139 6.9139 k =-0.0455 0.0652 0.0795 ( 13953 PWs) bands (ev): -42.2974 -42.2974 -42.2336 -42.2336 -42.2058 -42.2058 -42.2044 -42.2044 -42.1632 -42.1632 -42.1622 -42.1622 -42.1440 -42.1440 -42.1087 -42.1087 -9.1540 -9.1540 -8.9671 -8.9671 -2.0853 -2.0853 -0.6755 -0.6755 0.7459 0.7459 1.0098 1.0098 1.1927 1.1927 1.3990 1.3990 1.6791 1.6791 1.7064 1.7064 4.2312 4.2312 5.8316 5.8316 6.4795 6.4795 6.8870 6.8870 k =-0.0379 0.0543 0.0662 ( 13939 PWs) bands (ev): -42.2977 -42.2977 -42.2336 -42.2336 -42.2054 -42.2054 -42.2044 -42.2044 -42.1632 -42.1632 -42.1624 -42.1624 -42.1439 -42.1439 -42.1085 -42.1085 -9.1549 -9.1549 -8.9669 -8.9669 -2.0851 -2.0851 -0.6709 -0.6709 0.7490 0.7490 1.0412 1.0412 1.1892 1.1892 1.3707 1.3707 1.6838 1.6838 1.7039 1.7039 4.2038 4.2038 5.9333 5.9333 6.4929 6.4929 6.8624 6.8624 k =-0.0303 0.0434 0.0530 ( 13943 PWs) bands (ev): -42.2980 -42.2980 -42.2337 -42.2337 -42.2051 -42.2051 -42.2045 -42.2045 -42.1631 -42.1631 -42.1626 -42.1626 -42.1438 -42.1438 -42.1084 -42.1084 -9.1557 -9.1557 -8.9667 -8.9667 -2.0850 -2.0850 -0.6671 -0.6671 0.7517 0.7517 1.0732 1.0732 1.1864 1.1864 1.3414 1.3414 1.6877 1.6877 1.7021 1.7021 4.1807 4.1807 6.0355 6.0355 6.5077 6.5077 6.8405 6.8405 k =-0.0228 0.0326 0.0397 ( 13929 PWs) bands (ev): -42.2983 -42.2983 -42.2338 -42.2338 -42.2049 -42.2049 -42.2045 -42.2045 -42.1631 -42.1631 -42.1628 -42.1628 -42.1437 -42.1437 -42.1083 -42.1083 -9.1563 -9.1563 -8.9665 -8.9665 -2.0849 -2.0849 -0.6642 -0.6642 0.7538 0.7538 1.1052 1.1052 1.1843 1.1843 1.3113 1.3113 1.6905 1.6905 1.7010 1.7010 4.1622 4.1622 6.1347 6.1347 6.5246 6.5246 6.8220 6.8220 k =-0.0152 0.0217 0.0265 ( 13919 PWs) bands (ev): -42.2984 -42.2984 -42.2338 -42.2338 -42.2047 -42.2047 -42.2045 -42.2045 -42.1630 -42.1630 -42.1629 -42.1629 -42.1436 -42.1436 -42.1083 -42.1083 -9.1567 -9.1567 -8.9664 -8.9664 -2.0848 -2.0848 -0.6622 -0.6622 0.7554 0.7554 1.1367 1.1367 1.1828 1.1828 1.2811 1.2811 1.6921 1.6921 1.7007 1.7007 4.1488 4.1488 6.2241 6.2241 6.5457 6.5457 6.8079 6.8079 k =-0.0076 0.0109 0.0132 ( 13919 PWs) bands (ev): -42.2985 -42.2985 -42.2338 -42.2338 -42.2046 -42.2046 -42.2046 -42.2046 -42.1630 -42.1630 -42.1629 -42.1629 -42.1436 -42.1436 -42.1082 -42.1082 -9.1570 -9.1570 -8.9664 -8.9664 -2.0848 -2.0848 -0.6610 -0.6610 0.7564 0.7564 1.1651 1.1651 1.1823 1.1823 1.2531 1.2531 1.6928 1.6928 1.7009 1.7009 4.1407 4.1407 6.2901 6.2901 6.5731 6.5731 6.7989 6.7989 k = 0.0000 0.0000 0.0000 ( 13923 PWs) bands (ev): -42.2986 -42.2986 -42.2338 -42.2338 -42.2046 -42.2046 -42.2045 -42.2045 -42.1630 -42.1630 -42.1630 -42.1630 -42.1436 -42.1436 -42.1082 -42.1082 -9.1571 -9.1571 -8.9663 -8.9663 -2.0848 -2.0848 -0.6605 -0.6605 0.7567 0.7567 1.1776 1.1776 1.1851 1.1851 1.2377 1.2377 1.6930 1.6930 1.7010 1.7010 4.1379 4.1379 6.3150 6.3150 6.5914 6.5914 6.7955 6.7955 k = 0.0000 0.0000 0.0000 ( 13923 PWs) bands (ev): -42.2986 -42.2986 -42.2338 -42.2338 -42.2046 -42.2046 -42.2045 -42.2045 -42.1630 -42.1630 -42.1630 -42.1630 -42.1436 -42.1436 -42.1082 -42.1082 -9.1571 -9.1571 -8.9663 -8.9663 -2.0848 -2.0848 -0.6605 -0.6605 0.7567 0.7567 1.1776 1.1776 1.1851 1.1851 1.2377 1.2377 1.6930 1.6930 1.7010 1.7010 4.1379 4.1379 6.3150 6.3150 6.5914 6.5914 6.7955 6.7955 k = 0.0156 0.0109-0.0000 ( 13919 PWs) bands (ev): -42.2985 -42.2985 -42.2339 -42.2339 -42.2046 -42.2046 -42.2046 -42.2046 -42.1630 -42.1630 -42.1629 -42.1629 -42.1436 -42.1436 -42.1082 -42.1082 -9.1570 -9.1570 -8.9665 -8.9665 -2.0846 -2.0846 -0.6626 -0.6626 0.7578 0.7578 1.1777 1.1777 1.1851 1.1851 1.2389 1.2389 1.6930 1.6930 1.7011 1.7011 4.1413 4.1413 6.3173 6.3173 6.5857 6.5857 6.7962 6.7962 k = 0.0312 0.0218-0.0000 ( 13935 PWs) bands (ev): -42.2984 -42.2984 -42.2340 -42.2340 -42.2047 -42.2047 -42.2047 -42.2047 -42.1629 -42.1629 -42.1628 -42.1628 -42.1435 -42.1435 -42.1083 -42.1083 -9.1567 -9.1567 -8.9669 -8.9669 -2.0839 -2.0839 -0.6686 -0.6686 0.7612 0.7612 1.1778 1.1778 1.1853 1.1853 1.2422 1.2422 1.6932 1.6932 1.7012 1.7012 4.1516 4.1516 6.3243 6.3243 6.5692 6.5692 6.7982 6.7982 k = 0.0469 0.0327-0.0000 ( 13951 PWs) bands (ev): -42.2982 -42.2982 -42.2342 -42.2342 -42.2049 -42.2049 -42.2049 -42.2049 -42.1627 -42.1627 -42.1627 -42.1627 -42.1434 -42.1434 -42.1084 -42.1084 -9.1562 -9.1562 -8.9675 -8.9675 -2.0827 -2.0827 -0.6785 -0.6785 0.7667 0.7667 1.1781 1.1781 1.1855 1.1855 1.2477 1.2477 1.6935 1.6935 1.7015 1.7015 4.1686 4.1686 6.3359 6.3359 6.5426 6.5426 6.8016 6.8016 k = 0.0625 0.0436-0.0000 ( 13963 PWs) bands (ev): -42.2980 -42.2980 -42.2345 -42.2345 -42.2051 -42.2051 -42.2051 -42.2051 -42.1625 -42.1625 -42.1625 -42.1625 -42.1432 -42.1432 -42.1085 -42.1085 -9.1555 -9.1555 -8.9685 -8.9685 -2.0810 -2.0810 -0.6922 -0.6922 0.7744 0.7744 1.1784 1.1784 1.1858 1.1858 1.2554 1.2554 1.6939 1.6939 1.7018 1.7018 4.1923 4.1923 6.3521 6.3521 6.5076 6.5076 6.8062 6.8062 k = 0.0781 0.0545-0.0000 ( 13966 PWs) bands (ev): -42.2976 -42.2976 -42.2348 -42.2348 -42.2054 -42.2054 -42.2054 -42.2054 -42.1622 -42.1622 -42.1622 -42.1622 -42.1430 -42.1430 -42.1087 -42.1087 -9.1546 -9.1546 -8.9696 -8.9696 -2.0788 -2.0788 -0.7095 -0.7095 0.7842 0.7842 1.1789 1.1789 1.1861 1.1861 1.2651 1.2651 1.6944 1.6944 1.7023 1.7023 4.2224 4.2224 6.3730 6.3730 6.4656 6.4656 6.8122 6.8122 k = 0.0938 0.0655-0.0000 ( 13986 PWs) bands (ev): -42.2972 -42.2972 -42.2353 -42.2353 -42.2057 -42.2057 -42.2057 -42.2057 -42.1619 -42.1619 -42.1618 -42.1618 -42.1428 -42.1428 -42.1090 -42.1090 -9.1535 -9.1535 -8.9711 -8.9711 -2.0761 -2.0761 -0.7302 -0.7302 0.7961 0.7961 1.1794 1.1794 1.1866 1.1866 1.2767 1.2767 1.6951 1.6951 1.7028 1.7028 4.2588 4.2588 6.3983 6.3983 6.4183 6.4183 6.8196 6.8196 k = 0.1094 0.0764-0.0000 ( 13970 PWs) bands (ev): -42.2967 -42.2967 -42.2358 -42.2358 -42.2061 -42.2061 -42.2061 -42.2061 -42.1615 -42.1615 -42.1614 -42.1614 -42.1425 -42.1425 -42.1092 -42.1092 -9.1522 -9.1522 -8.9727 -8.9727 -2.0728 -2.0728 -0.7541 -0.7541 0.8099 0.8099 1.1801 1.1801 1.1871 1.1871 1.2900 1.2900 1.6958 1.6958 1.7034 1.7034 4.3012 4.3012 6.3673 6.3673 6.4280 6.4280 6.8282 6.8282 k = 0.1250 0.0873-0.0000 ( 13982 PWs) bands (ev): -42.2962 -42.2962 -42.2364 -42.2364 -42.2066 -42.2066 -42.2065 -42.2065 -42.1610 -42.1610 -42.1610 -42.1610 -42.1422 -42.1422 -42.1095 -42.1095 -9.1507 -9.1507 -8.9747 -8.9747 -2.0688 -2.0688 -0.7808 -0.7808 0.8256 0.8256 1.1808 1.1808 1.1876 1.1876 1.3049 1.3049 1.6967 1.6967 1.7041 1.7041 4.3494 4.3494 6.3140 6.3140 6.4620 6.4620 6.8381 6.8381 k = 0.1406 0.0982-0.0000 ( 13966 PWs) bands (ev): -42.2955 -42.2955 -42.2370 -42.2370 -42.2070 -42.2070 -42.2070 -42.2070 -42.1606 -42.1606 -42.1605 -42.1605 -42.1418 -42.1418 -42.1099 -42.1099 -9.1490 -9.1490 -8.9768 -8.9768 -2.0642 -2.0642 -0.8102 -0.8102 0.8431 0.8431 1.1816 1.1816 1.1883 1.1883 1.3211 1.3211 1.6976 1.6976 1.7049 1.7049 4.4031 4.4031 6.2595 6.2595 6.5002 6.5002 6.8494 6.8494 k = 0.1562 0.1091-0.0000 ( 13974 PWs) bands (ev): -42.2948 -42.2948 -42.2378 -42.2378 -42.2075 -42.2075 -42.2075 -42.2075 -42.1601 -42.1601 -42.1600 -42.1600 -42.1414 -42.1414 -42.1103 -42.1103 -9.1472 -9.1472 -8.9792 -8.9792 -2.0590 -2.0590 -0.8420 -0.8420 0.8622 0.8622 1.1824 1.1824 1.1890 1.1890 1.3386 1.3386 1.6986 1.6986 1.7057 1.7057 4.4620 4.4620 6.2050 6.2050 6.5422 6.5422 6.8619 6.8619 k = 0.1719 0.1200-0.0000 ( 13950 PWs) bands (ev): -42.2941 -42.2941 -42.2385 -42.2385 -42.2080 -42.2080 -42.2080 -42.2080 -42.1595 -42.1595 -42.1595 -42.1595 -42.1410 -42.1410 -42.1107 -42.1107 -9.1451 -9.1451 -8.9818 -8.9818 -2.0529 -2.0529 -0.8758 -0.8758 0.8830 0.8830 1.1833 1.1833 1.1897 1.1897 1.3569 1.3569 1.6997 1.6997 1.7066 1.7066 4.5258 4.5258 6.1514 6.1514 6.5879 6.5879 6.8757 6.8757 k = 0.1875 0.1309-0.0000 ( 13946 PWs) bands (ev): -42.2932 -42.2932 -42.2394 -42.2394 -42.2086 -42.2086 -42.2085 -42.2085 -42.1590 -42.1590 -42.1590 -42.1590 -42.1405 -42.1405 -42.1111 -42.1111 -9.1429 -9.1429 -8.9846 -8.9846 -2.0461 -2.0461 -0.9115 -0.9115 0.9053 0.9053 1.1843 1.1843 1.1904 1.1904 1.3758 1.3758 1.7008 1.7008 1.7075 1.7075 4.5941 4.5941 6.0995 6.0995 6.6367 6.6367 6.8907 6.8907 k = 0.2031 0.1418-0.0000 ( 13978 PWs) bands (ev): -42.2923 -42.2923 -42.2404 -42.2404 -42.2091 -42.2091 -42.2091 -42.2091 -42.1584 -42.1584 -42.1584 -42.1584 -42.1400 -42.1400 -42.1116 -42.1116 -9.1405 -9.1405 -8.9876 -8.9876 -2.0384 -2.0384 -0.9486 -0.9486 0.9290 0.9290 1.1853 1.1853 1.1912 1.1912 1.3951 1.3951 1.7021 1.7021 1.7085 1.7085 4.6668 4.6668 6.0501 6.0501 6.6880 6.6880 6.9068 6.9068 k = 0.2188 0.1527-0.0000 ( 13986 PWs) bands (ev): -42.2914 -42.2914 -42.2414 -42.2414 -42.2097 -42.2097 -42.2096 -42.2096 -42.1579 -42.1579 -42.1579 -42.1579 -42.1395 -42.1395 -42.1121 -42.1121 -9.1379 -9.1379 -8.9908 -8.9908 -2.0298 -2.0298 -0.9870 -0.9870 0.9540 0.9540 1.1863 1.1863 1.1920 1.1920 1.4144 1.4144 1.7033 1.7033 1.7095 1.7095 4.7433 4.7433 6.0038 6.0038 6.7411 6.7411 6.9242 6.9242 k = 0.2344 0.1636-0.0000 ( 13986 PWs) bands (ev): -42.2903 -42.2903 -42.2424 -42.2424 -42.2102 -42.2102 -42.2102 -42.2102 -42.1573 -42.1573 -42.1573 -42.1573 -42.1389 -42.1389 -42.1127 -42.1127 -9.1351 -9.1351 -8.9942 -8.9942 -2.0203 -2.0203 -1.0264 -1.0264 0.9801 0.9801 1.1874 1.1874 1.1928 1.1928 1.4334 1.4334 1.7046 1.7046 1.7105 1.7105 4.8236 4.8236 5.9613 5.9613 6.7947 6.7947 6.9427 6.9427 k = 0.2500 0.1746-0.0000 ( 13978 PWs) bands (ev): -42.2893 -42.2893 -42.2435 -42.2435 -42.2107 -42.2107 -42.2107 -42.2107 -42.1568 -42.1568 -42.1568 -42.1568 -42.1383 -42.1383 -42.1133 -42.1133 -9.1322 -9.1322 -8.9978 -8.9978 -2.0097 -2.0097 -1.0666 -1.0666 1.0074 1.0074 1.1884 1.1884 1.1936 1.1936 1.4518 1.4518 1.7059 1.7059 1.7116 1.7116 4.9072 4.9072 5.9230 5.9230 6.8472 6.8472 6.9622 6.9622 k = 0.2656 0.1855-0.0000 ( 13934 PWs) bands (ev): -42.2881 -42.2881 -42.2447 -42.2447 -42.2113 -42.2113 -42.2112 -42.2112 -42.1562 -42.1562 -42.1562 -42.1562 -42.1376 -42.1376 -42.1139 -42.1139 -9.1291 -9.1291 -9.0015 -9.0015 -1.9981 -1.9981 -1.1074 -1.1074 1.0356 1.0356 1.1895 1.1895 1.1944 1.1944 1.4693 1.4693 1.7072 1.7072 1.7126 1.7126 4.9939 4.9939 5.8896 5.8896 6.8960 6.8960 6.9827 6.9827 k = 0.2812 0.1964-0.0000 ( 13934 PWs) bands (ev): -42.2869 -42.2869 -42.2459 -42.2459 -42.2118 -42.2118 -42.2118 -42.2118 -42.1557 -42.1557 -42.1557 -42.1557 -42.1370 -42.1370 -42.1145 -42.1145 -9.1259 -9.1259 -9.0054 -9.0054 -1.9855 -1.9855 -1.1485 -1.1485 1.0645 1.0645 1.1906 1.1906 1.1952 1.1952 1.4855 1.4855 1.7086 1.7086 1.7136 1.7136 5.0834 5.0834 5.8615 5.8615 6.9378 6.9378 7.0041 7.0041 k = 0.2969 0.2073-0.0000 ( 13938 PWs) bands (ev): -42.2857 -42.2857 -42.2472 -42.2472 -42.2123 -42.2123 -42.2123 -42.2123 -42.1552 -42.1552 -42.1552 -42.1552 -42.1363 -42.1363 -42.1152 -42.1152 -9.1225 -9.1225 -9.0094 -9.0094 -1.9716 -1.9716 -1.1897 -1.1897 1.0942 1.0942 1.1917 1.1917 1.1959 1.1959 1.5002 1.5002 1.7099 1.7099 1.7146 1.7146 5.1755 5.1755 5.8391 5.8391 6.9682 6.9682 7.0262 7.0263 k = 0.3125 0.2182-0.0000 ( 13970 PWs) bands (ev): -42.2844 -42.2844 -42.2485 -42.2485 -42.2128 -42.2128 -42.2127 -42.2127 -42.1548 -42.1548 -42.1547 -42.1547 -42.1356 -42.1356 -42.1159 -42.1159 -9.1190 -9.1190 -9.0135 -9.0135 -1.9567 -1.9567 -1.2310 -1.2310 1.1243 1.1243 1.1928 1.1928 1.1966 1.1966 1.5130 1.5130 1.7112 1.7112 1.7156 1.7156 5.2700 5.2700 5.8228 5.8228 6.9822 6.9822 7.0490 7.0492 k = 0.3281 0.2291-0.0000 ( 13986 PWs) bands (ev): -42.2831 -42.2831 -42.2498 -42.2498 -42.2132 -42.2132 -42.2132 -42.2132 -42.1543 -42.1543 -42.1543 -42.1543 -42.1348 -42.1348 -42.1166 -42.1166 -9.1153 -9.1153 -9.0178 -9.0178 -1.9405 -1.9405 -1.2720 -1.2720 1.1547 1.1547 1.1940 1.1940 1.1973 1.1973 1.5236 1.5236 1.7124 1.7124 1.7165 1.7165 5.3665 5.3665 5.8129 5.8129 6.9758 6.9758 7.0723 7.0723 k = 0.3438 0.2400-0.0000 ( 13962 PWs) bands (ev): -42.2817 -42.2817 -42.2512 -42.2512 -42.2136 -42.2136 -42.2136 -42.2136 -42.1539 -42.1539 -42.1539 -42.1539 -42.1341 -42.1341 -42.1174 -42.1174 -9.1115 -9.1115 -9.0221 -9.0221 -1.9231 -1.9231 -1.3127 -1.3127 1.1841 1.1841 1.1964 1.1964 1.1979 1.1979 1.5319 1.5319 1.7136 1.7136 1.7174 1.7174 5.4649 5.4649 5.8096 5.8096 6.9475 6.9475 7.0958 7.0959 k = 0.3594 0.2509-0.0000 ( 13982 PWs) bands (ev): -42.2803 -42.2803 -42.2527 -42.2527 -42.2140 -42.2140 -42.2140 -42.2140 -42.1535 -42.1535 -42.1535 -42.1535 -42.1333 -42.1333 -42.1181 -42.1181 -9.1076 -9.1076 -9.0265 -9.0265 -1.9044 -1.9044 -1.3529 -1.3529 1.1945 1.1945 1.1985 1.1985 1.2178 1.2178 1.5376 1.5376 1.7148 1.7148 1.7182 1.7182 5.5647 5.5647 5.8133 5.8133 6.8996 6.8996 7.1193 7.1195 k = 0.3750 0.2618-0.0000 ( 13966 PWs) bands (ev): -42.2789 -42.2789 -42.2541 -42.2541 -42.2144 -42.2144 -42.2143 -42.2143 -42.1531 -42.1531 -42.1531 -42.1531 -42.1325 -42.1325 -42.1189 -42.1189 -9.1036 -9.1036 -9.0310 -9.0310 -1.8844 -1.8844 -1.3926 -1.3926 1.1958 1.1958 1.1990 1.1990 1.2480 1.2480 1.5405 1.5405 1.7159 1.7159 1.7189 1.7189 5.6658 5.6658 5.8239 5.8239 6.8366 6.8366 7.1424 7.1426 k = 0.3906 0.2727-0.0000 ( 14002 PWs) bands (ev): -42.2774 -42.2774 -42.2556 -42.2556 -42.2147 -42.2147 -42.2147 -42.2147 -42.1528 -42.1528 -42.1528 -42.1528 -42.1317 -42.1317 -42.1197 -42.1197 -9.0995 -9.0995 -9.0356 -9.0356 -1.8631 -1.8631 -1.4315 -1.4315 1.1967 1.1967 1.1995 1.1995 1.2782 1.2782 1.5406 1.5406 1.7169 1.7169 1.7195 1.7195 5.7677 5.7677 5.8416 5.8416 6.7639 6.7639 7.1650 7.1650 k = 0.4062 0.2837-0.0000 ( 13986 PWs) bands (ev): -42.2759 -42.2759 -42.2571 -42.2571 -42.2150 -42.2150 -42.2149 -42.2149 -42.1526 -42.1526 -42.1525 -42.1525 -42.1308 -42.1308 -42.1205 -42.1205 -9.0952 -9.0952 -9.0402 -9.0402 -1.8405 -1.8405 -1.4697 -1.4697 1.1975 1.1975 1.1998 1.1998 1.3078 1.3078 1.5377 1.5377 1.7178 1.7178 1.7200 1.7200 5.8664 5.8664 5.8695 5.8695 6.6865 6.6865 7.1861 7.1862 k = 0.4219 0.2946-0.0000 ( 13986 PWs) bands (ev): -42.2744 -42.2744 -42.2587 -42.2587 -42.2152 -42.2152 -42.2152 -42.2152 -42.1523 -42.1523 -42.1523 -42.1523 -42.1300 -42.1300 -42.1214 -42.1214 -9.0909 -9.0909 -9.0449 -9.0449 -1.8166 -1.8166 -1.5069 -1.5069 1.1982 1.1982 1.2001 1.2001 1.3367 1.3367 1.5319 1.5319 1.7186 1.7186 1.7205 1.7205 5.8980 5.8980 5.9699 5.9699 6.6090 6.6090 7.1221 7.1221 k = 0.4375 0.3055-0.0000 ( 13986 PWs) bands (ev): -42.2729 -42.2729 -42.2602 -42.2602 -42.2154 -42.2154 -42.2154 -42.2154 -42.1521 -42.1521 -42.1521 -42.1521 -42.1291 -42.1291 -42.1222 -42.1222 -9.0865 -9.0865 -9.0495 -9.0495 -1.7913 -1.7913 -1.5431 -1.5431 1.1988 1.1988 1.2003 1.2003 1.3646 1.3646 1.5232 1.5232 1.7193 1.7193 1.7208 1.7208 5.9362 5.9362 6.0658 6.0658 6.5370 6.5370 7.0148 7.0148 k = 0.4531 0.3164-0.0000 ( 13990 PWs) bands (ev): -42.2713 -42.2713 -42.2618 -42.2618 -42.2155 -42.2155 -42.2155 -42.2155 -42.1520 -42.1520 -42.1519 -42.1519 -42.1283 -42.1283 -42.1231 -42.1231 -9.0820 -9.0820 -9.0542 -9.0542 -1.7647 -1.7647 -1.5784 -1.5784 1.1993 1.1993 1.2004 1.2004 1.3912 1.3912 1.5116 1.5116 1.7199 1.7199 1.7210 1.7210 5.9806 5.9806 6.1481 6.1481 6.4810 6.4810 6.9072 6.9072 k = 0.4688 0.3273-0.0000 ( 13994 PWs) bands (ev): -42.2697 -42.2697 -42.2634 -42.2634 -42.2157 -42.2157 -42.2156 -42.2156 -42.1519 -42.1519 -42.1518 -42.1518 -42.1274 -42.1274 -42.1239 -42.1239 -9.0775 -9.0775 -9.0589 -9.0589 -1.7368 -1.7368 -1.6124 -1.6124 1.1997 1.1997 1.2005 1.2005 1.4164 1.4164 1.4973 1.4973 1.7204 1.7204 1.7211 1.7211 6.0302 6.0302 6.1935 6.1935 6.4656 6.4656 6.8003 6.8003 k = 0.4844 0.3382-0.0000 ( 14006 PWs) bands (ev): -42.2681 -42.2681 -42.2650 -42.2650 -42.2157 -42.2157 -42.2157 -42.2157 -42.1518 -42.1518 -42.1518 -42.1518 -42.1265 -42.1265 -42.1248 -42.1248 -9.0729 -9.0729 -9.0636 -9.0636 -1.7076 -1.7076 -1.6454 -1.6454 1.2000 1.2000 1.2004 1.2004 1.4398 1.4398 1.4805 1.4805 1.7207 1.7207 1.7211 1.7211 6.0835 6.0835 6.1818 6.1818 6.5120 6.5120 6.6957 6.6957 k = 0.5000 0.3491-0.0000 ( 14010 PWs) bands (ev): -42.2666 -42.2666 -42.2665 -42.2665 -42.2157 -42.2157 -42.2157 -42.2157 -42.1518 -42.1518 -42.1518 -42.1518 -42.1257 -42.1257 -42.1257 -42.1257 -9.0683 -9.0683 -9.0682 -9.0682 -1.6771 -1.6771 -1.6771 -1.6771 1.2003 1.2003 1.2003 1.2003 1.4612 1.4612 1.4613 1.4613 1.7210 1.7210 1.7210 1.7210 6.1371 6.1371 6.1371 6.1371 6.5966 6.5966 6.5966 6.5966 k = 0.5000 0.3491-0.0000 ( 14010 PWs) bands (ev): -42.2666 -42.2666 -42.2665 -42.2665 -42.2157 -42.2157 -42.2157 -42.2157 -42.1518 -42.1518 -42.1518 -42.1518 -42.1257 -42.1257 -42.1257 -42.1257 -9.0683 -9.0683 -9.0682 -9.0682 -1.6771 -1.6771 -1.6771 -1.6771 1.2003 1.2003 1.2003 1.2003 1.4612 1.4612 1.4613 1.4613 1.7210 1.7210 1.7210 1.7210 6.1371 6.1371 6.1371 6.1371 6.5966 6.5966 6.5966 6.5966 k = 0.4924 0.3599 0.0132 ( 14016 PWs) bands (ev): -42.2666 -42.2666 -42.2665 -42.2665 -42.2158 -42.2158 -42.2157 -42.2157 -42.1518 -42.1518 -42.1518 -42.1518 -42.1257 -42.1257 -42.1257 -42.1257 -9.0683 -9.0683 -9.0682 -9.0682 -1.6780 -1.6780 -1.6765 -1.6765 1.1991 1.1991 1.2013 1.2013 1.4600 1.4601 1.4618 1.4618 1.7201 1.7201 1.7217 1.7217 6.1343 6.1343 6.1374 6.1374 6.5835 6.5835 6.5881 6.5881 k = 0.4849 0.3708 0.0264 ( 14006 PWs) bands (ev): -42.2665 -42.2665 -42.2664 -42.2664 -42.2158 -42.2158 -42.2157 -42.2157 -42.1518 -42.1518 -42.1517 -42.1517 -42.1257 -42.1257 -42.1257 -42.1257 -9.0683 -9.0683 -9.0679 -9.0679 -1.6805 -1.6805 -1.6745 -1.6745 1.1957 1.1957 1.2045 1.2045 1.4569 1.4569 1.4633 1.4633 1.7176 1.7176 1.7237 1.7237 6.1251 6.1251 6.1380 6.1380 6.5497 6.5497 6.5644 6.5644 k = 0.4773 0.3816 0.0396 ( 14006 PWs) bands (ev): -42.2665 -42.2665 -42.2662 -42.2662 -42.2160 -42.2160 -42.2156 -42.2156 -42.1519 -42.1519 -42.1517 -42.1517 -42.1258 -42.1258 -42.1257 -42.1257 -9.0684 -9.0684 -9.0674 -9.0674 -1.6846 -1.6846 -1.6712 -1.6712 1.1901 1.1901 1.2097 1.2097 1.4517 1.4518 1.4657 1.4657 1.7135 1.7135 1.7270 1.7270 6.1067 6.1067 6.1368 6.1368 6.5072 6.5072 6.5303 6.5303 k = 0.4698 0.3924 0.0528 ( 14000 PWs) bands (ev): -42.2665 -42.2665 -42.2660 -42.2660 -42.2162 -42.2162 -42.2155 -42.2155 -42.1520 -42.1520 -42.1517 -42.1517 -42.1260 -42.1260 -42.1257 -42.1257 -9.0685 -9.0685 -9.0668 -9.0668 -1.6904 -1.6904 -1.6667 -1.6667 1.1824 1.1824 1.2169 1.2169 1.4448 1.4448 1.4688 1.4689 1.7080 1.7080 1.7315 1.7315 6.0751 6.0751 6.1303 6.1303 6.4683 6.4683 6.4930 6.4930 k = 0.4622 0.4033 0.0660 ( 13986 PWs) bands (ev): -42.2664 -42.2664 -42.2657 -42.2657 -42.2164 -42.2164 -42.2153 -42.2153 -42.1522 -42.1522 -42.1517 -42.1517 -42.1262 -42.1262 -42.1256 -42.1256 -9.0686 -9.0686 -9.0660 -9.0660 -1.6977 -1.6977 -1.6608 -1.6608 1.1728 1.1728 1.2259 1.2259 1.4361 1.4361 1.4726 1.4726 1.7013 1.7013 1.7369 1.7369 6.0277 6.0277 6.1131 6.1131 6.4413 6.4413 6.4609 6.4609 k = 0.4546 0.4141 0.0793 ( 13970 PWs) bands (ev): -42.2663 -42.2663 -42.2653 -42.2653 -42.2167 -42.2167 -42.2152 -42.2152 -42.1523 -42.1523 -42.1516 -42.1516 -42.1264 -42.1264 -42.1256 -42.1256 -9.0687 -9.0687 -9.0650 -9.0650 -1.7064 -1.7064 -1.6537 -1.6537 1.1613 1.1613 1.2365 1.2365 1.4259 1.4259 1.4767 1.4767 1.6934 1.6934 1.7433 1.7433 5.9651 5.9651 6.0799 6.0799 6.4288 6.4288 6.4416 6.4416 k = 0.4471 0.4249 0.0925 ( 13974 PWs) bands (ev): -42.2662 -42.2662 -42.2649 -42.2649 -42.2170 -42.2170 -42.2150 -42.2150 -42.1525 -42.1525 -42.1516 -42.1516 -42.1266 -42.1266 -42.1256 -42.1256 -9.0689 -9.0689 -9.0638 -9.0638 -1.7164 -1.7164 -1.6453 -1.6453 1.1481 1.1481 1.2485 1.2485 1.4145 1.4145 1.4810 1.4810 1.6848 1.6848 1.7504 1.7504 5.8912 5.8912 6.0296 6.0296 6.4294 6.4294 6.4382 6.4382 k = 0.4395 0.4358 0.1057 ( 13979 PWs) bands (ev): -42.2661 -42.2661 -42.2644 -42.2644 -42.2174 -42.2174 -42.2147 -42.2147 -42.1528 -42.1528 -42.1516 -42.1516 -42.1269 -42.1269 -42.1255 -42.1255 -9.0691 -9.0691 -9.0625 -9.0625 -1.7276 -1.7276 -1.6358 -1.6358 1.1334 1.1334 1.2617 1.2617 1.4020 1.4020 1.4852 1.4852 1.6757 1.6757 1.7581 1.7581 5.8102 5.8102 5.9655 5.9655 6.4401 6.4401 6.4482 6.4482 k = 0.4319 0.4466 0.1189 ( 13971 PWs) bands (ev): -42.2661 -42.2661 -42.2638 -42.2638 -42.2178 -42.2178 -42.2145 -42.2145 -42.1530 -42.1530 -42.1515 -42.1515 -42.1273 -42.1273 -42.1255 -42.1255 -9.0693 -9.0693 -9.0610 -9.0610 -1.7399 -1.7399 -1.6250 -1.6250 1.1172 1.1172 1.2755 1.2755 1.3888 1.3889 1.4892 1.4892 1.6664 1.6664 1.7665 1.7665 5.7257 5.7257 5.8923 5.8923 6.4586 6.4586 6.4674 6.4674 k = 0.4244 0.4574 0.1321 ( 13971 PWs) bands (ev): -42.2660 -42.2660 -42.2632 -42.2632 -42.2183 -42.2183 -42.2142 -42.2142 -42.1533 -42.1533 -42.1515 -42.1515 -42.1276 -42.1276 -42.1254 -42.1254 -9.0696 -9.0696 -9.0594 -9.0594 -1.7532 -1.7532 -1.6130 -1.6130 1.0998 1.0998 1.2893 1.2893 1.3756 1.3756 1.4927 1.4927 1.6573 1.6573 1.7753 1.7753 5.6398 5.6398 5.8138 5.8138 6.4831 6.4831 6.4920 6.4920 k = 0.4168 0.4683 0.1453 ( 13975 PWs) bands (ev): -42.2659 -42.2659 -42.2625 -42.2625 -42.2188 -42.2188 -42.2139 -42.2139 -42.1536 -42.1536 -42.1514 -42.1514 -42.1280 -42.1280 -42.1253 -42.1253 -9.0699 -9.0699 -9.0576 -9.0576 -1.7673 -1.7673 -1.5999 -1.5999 1.0812 1.0812 1.3013 1.3013 1.3639 1.3639 1.4955 1.4955 1.6487 1.6487 1.7846 1.7846 5.5542 5.5542 5.7326 5.7326 6.5125 6.5125 6.5191 6.5191 k = 0.4093 0.4791 0.1585 ( 13963 PWs) bands (ev): -42.2658 -42.2658 -42.2617 -42.2617 -42.2193 -42.2193 -42.2135 -42.2135 -42.1540 -42.1540 -42.1514 -42.1514 -42.1285 -42.1285 -42.1252 -42.1252 -9.0703 -9.0703 -9.0557 -9.0557 -1.7820 -1.7820 -1.5857 -1.5857 1.0615 1.0615 1.3071 1.3071 1.3579 1.3579 1.4972 1.4972 1.6409 1.6409 1.7942 1.7942 5.4700 5.4700 5.6503 5.6503 6.5461 6.5461 6.5462 6.5462 k = 0.4017 0.4899 0.1717 ( 13963 PWs) bands (ev): -42.2657 -42.2657 -42.2609 -42.2609 -42.2199 -42.2199 -42.2132 -42.2132 -42.1543 -42.1543 -42.1514 -42.1514 -42.1290 -42.1290 -42.1251 -42.1251 -9.0707 -9.0707 -9.0536 -9.0536 -1.7973 -1.7973 -1.5704 -1.5704 1.0410 1.0410 1.3018 1.3018 1.3625 1.3625 1.4977 1.4977 1.6343 1.6343 1.8042 1.8042 5.3881 5.3881 5.5682 5.5682 6.5715 6.5715 6.5833 6.5833 k = 0.3941 0.5007 0.1849 ( 13965 PWs) bands (ev): -42.2656 -42.2656 -42.2601 -42.2601 -42.2204 -42.2204 -42.2128 -42.2128 -42.1547 -42.1547 -42.1513 -42.1513 -42.1295 -42.1295 -42.1250 -42.1250 -9.0712 -9.0712 -9.0515 -9.0515 -1.8129 -1.8129 -1.5540 -1.5540 1.0197 1.0197 1.2884 1.2884 1.3745 1.3745 1.4969 1.4969 1.6290 1.6290 1.8145 1.8145 5.3089 5.3089 5.4871 5.4871 6.5936 6.5936 6.6237 6.6237 k = 0.3866 0.5116 0.1981 ( 13973 PWs) bands (ev): -42.2656 -42.2656 -42.2591 -42.2591 -42.2210 -42.2210 -42.2124 -42.2124 -42.1551 -42.1551 -42.1513 -42.1513 -42.1300 -42.1300 -42.1249 -42.1249 -9.0718 -9.0718 -9.0492 -9.0492 -1.8289 -1.8289 -1.5367 -1.5367 0.9979 0.9979 1.2714 1.2714 1.3891 1.3891 1.4947 1.4947 1.6251 1.6251 1.8251 1.8251 5.2331 5.2331 5.4077 5.4077 6.6116 6.6116 6.6669 6.6669 k = 0.3790 0.5224 0.2114 ( 13973 PWs) bands (ev): -42.2656 -42.2656 -42.2582 -42.2582 -42.2217 -42.2217 -42.2120 -42.2120 -42.1555 -42.1555 -42.1512 -42.1512 -42.1306 -42.1306 -42.1247 -42.1247 -9.0724 -9.0724 -9.0468 -9.0468 -1.8449 -1.8449 -1.5185 -1.5185 0.9757 0.9757 1.2527 1.2527 1.4044 1.4044 1.4912 1.4912 1.6226 1.6226 1.8358 1.8358 5.1609 5.1609 5.3303 5.3303 6.6251 6.6251 6.7125 6.7125 k = 0.3714 0.5332 0.2246 ( 13981 PWs) bands (ev): -42.2656 -42.2656 -42.2572 -42.2572 -42.2223 -42.2223 -42.2116 -42.2116 -42.1559 -42.1559 -42.1512 -42.1512 -42.1312 -42.1312 -42.1246 -42.1246 -9.0731 -9.0731 -9.0443 -9.0443 -1.8610 -1.8610 -1.4994 -1.4994 0.9533 0.9533 1.2330 1.2330 1.4197 1.4197 1.4867 1.4867 1.6212 1.6212 1.8465 1.8465 5.0928 5.0928 5.2555 5.2555 6.6340 6.6340 6.7602 6.7602 k = 0.3639 0.5441 0.2378 ( 13969 PWs) bands (ev): -42.2656 -42.2656 -42.2561 -42.2561 -42.2229 -42.2229 -42.2112 -42.2112 -42.1564 -42.1564 -42.1511 -42.1511 -42.1319 -42.1319 -42.1244 -42.1244 -9.0738 -9.0738 -9.0418 -9.0418 -1.8769 -1.8769 -1.4794 -1.4794 0.9308 0.9308 1.2124 1.2125 1.4345 1.4345 1.4813 1.4813 1.6207 1.6207 1.8572 1.8572 5.0291 5.0291 5.1835 5.1835 6.6387 6.6387 6.8096 6.8096 k = 0.3563 0.5549 0.2510 ( 13981 PWs) bands (ev): -42.2657 -42.2657 -42.2550 -42.2550 -42.2235 -42.2235 -42.2107 -42.2107 -42.1568 -42.1568 -42.1511 -42.1511 -42.1325 -42.1325 -42.1242 -42.1242 -9.0747 -9.0747 -9.0392 -9.0392 -1.8927 -1.8927 -1.4587 -1.4587 0.9084 0.9084 1.1913 1.1913 1.4486 1.4486 1.4753 1.4753 1.6208 1.6208 1.8676 1.8676 4.9698 4.9698 5.1146 5.1146 6.6399 6.6399 6.8604 6.8604 k = 0.3488 0.5657 0.2642 ( 13967 PWs) bands (ev): -42.2658 -42.2658 -42.2538 -42.2538 -42.2241 -42.2241 -42.2103 -42.2103 -42.1573 -42.1573 -42.1511 -42.1511 -42.1332 -42.1332 -42.1239 -42.1239 -9.0756 -9.0756 -9.0365 -9.0365 -1.9081 -1.9081 -1.4372 -1.4372 0.8863 0.8863 1.1698 1.1698 1.4618 1.4618 1.4692 1.4692 1.6213 1.6213 1.8778 1.8778 4.9154 4.9154 5.0490 5.0490 6.6382 6.6382 6.9123 6.9123 k = 0.3412 0.5766 0.2774 ( 13967 PWs) bands (ev): -42.2660 -42.2660 -42.2526 -42.2526 -42.2247 -42.2247 -42.2098 -42.2098 -42.1577 -42.1577 -42.1510 -42.1510 -42.1339 -42.1339 -42.1237 -42.1237 -9.0766 -9.0766 -9.0338 -9.0338 -1.9232 -1.9232 -1.4151 -1.4151 0.8646 0.8646 1.1478 1.1478 1.4624 1.4624 1.4746 1.4746 1.6219 1.6219 1.8874 1.8874 4.8658 4.8658 4.9869 4.9869 6.6342 6.6342 6.9646 6.9646 k = 0.3336 0.5874 0.2906 ( 13973 PWs) bands (ev): -42.2662 -42.2662 -42.2514 -42.2514 -42.2253 -42.2253 -42.2094 -42.2094 -42.1582 -42.1582 -42.1510 -42.1510 -42.1347 -42.1347 -42.1234 -42.1234 -9.0777 -9.0777 -9.0310 -9.0310 -1.9378 -1.9378 -1.3925 -1.3925 0.8436 0.8436 1.1256 1.1256 1.4561 1.4561 1.4860 1.4860 1.6225 1.6225 1.8963 1.8963 4.8213 4.8213 4.9285 4.9285 6.6285 6.6285 7.0171 7.0171 k = 0.3261 0.5982 0.3038 ( 13961 PWs) bands (ev): -42.2665 -42.2665 -42.2501 -42.2501 -42.2259 -42.2259 -42.2089 -42.2089 -42.1586 -42.1586 -42.1510 -42.1510 -42.1354 -42.1354 -42.1231 -42.1231 -9.0789 -9.0789 -9.0283 -9.0283 -1.9518 -1.9518 -1.3693 -1.3693 0.8232 0.8232 1.1031 1.1031 1.4499 1.4499 1.4966 1.4966 1.6228 1.6228 1.9044 1.9044 4.7819 4.7819 4.8739 4.8739 6.6216 6.6216 7.0692 7.0692 k = 0.3185 0.6091 0.3170 ( 13965 PWs) bands (ev): -42.2669 -42.2669 -42.2488 -42.2488 -42.2264 -42.2264 -42.2085 -42.2085 -42.1591 -42.1591 -42.1509 -42.1509 -42.1362 -42.1362 -42.1228 -42.1228 -9.0802 -9.0802 -9.0255 -9.0255 -1.9652 -1.9652 -1.3456 -1.3456 0.8038 0.8038 1.0806 1.0806 1.4438 1.4438 1.5063 1.5063 1.6229 1.6229 1.9115 1.9115 4.7476 4.7476 4.8233 4.8233 6.6138 6.6138 7.1203 7.1203 k = 0.3109 0.6199 0.3302 ( 13983 PWs) bands (ev): -42.2673 -42.2673 -42.2474 -42.2474 -42.2269 -42.2269 -42.2081 -42.2081 -42.1595 -42.1595 -42.1509 -42.1509 -42.1370 -42.1370 -42.1225 -42.1225 -9.0815 -9.0815 -9.0227 -9.0227 -1.9780 -1.9780 -1.3215 -1.3215 0.7853 0.7853 1.0580 1.0580 1.4380 1.4380 1.5152 1.5152 1.6226 1.6226 1.9174 1.9174 4.7185 4.7185 4.7768 4.7768 6.6055 6.6055 7.1698 7.1698 k = 0.3109 0.6199 0.3302 ( 13983 PWs) bands (ev): -42.2673 -42.2673 -42.2474 -42.2474 -42.2269 -42.2269 -42.2081 -42.2081 -42.1595 -42.1595 -42.1509 -42.1509 -42.1370 -42.1370 -42.1225 -42.1225 -9.0815 -9.0815 -9.0227 -9.0227 -1.9780 -1.9780 -1.3215 -1.3215 0.7853 0.7853 1.0580 1.0580 1.4380 1.4380 1.5152 1.5152 1.6226 1.6226 1.9174 1.9174 4.7185 4.7185 4.7768 4.7768 6.6055 6.6055 7.1698 7.1698 k = 0.2937 0.6150 0.3362 ( 13988 PWs) bands (ev): -42.2675 -42.2675 -42.2468 -42.2468 -42.2271 -42.2271 -42.2079 -42.2079 -42.1598 -42.1598 -42.1509 -42.1509 -42.1374 -42.1374 -42.1223 -42.1223 -9.0823 -9.0823 -9.0213 -9.0213 -1.9839 -1.9839 -1.3097 -1.3097 0.7749 0.7749 1.0508 1.0508 1.4355 1.4355 1.5188 1.5188 1.6210 1.6210 1.9192 1.9192 4.6943 4.6943 4.7717 4.7717 6.5961 6.5961 7.1958 7.1958 k = 0.2764 0.6102 0.3421 ( 13990 PWs) bands (ev): -42.2678 -42.2678 -42.2462 -42.2462 -42.2272 -42.2272 -42.2076 -42.2076 -42.1600 -42.1600 -42.1509 -42.1509 -42.1378 -42.1378 -42.1221 -42.1221 -9.0832 -9.0832 -9.0198 -9.0198 -1.9903 -1.9903 -1.2962 -1.2962 0.7604 0.7604 1.0492 1.0492 1.4329 1.4329 1.5221 1.5221 1.6170 1.6170 1.9196 1.9196 4.6599 4.6599 4.7820 4.7820 6.5776 6.5776 7.2282 7.2282 k = 0.2591 0.6053 0.3480 ( 13990 PWs) bands (ev): -42.2682 -42.2682 -42.2455 -42.2455 -42.2273 -42.2273 -42.2074 -42.2074 -42.1602 -42.1602 -42.1510 -42.1510 -42.1381 -42.1381 -42.1219 -42.1219 -9.0842 -9.0842 -9.0181 -9.0181 -1.9971 -1.9971 -1.2812 -1.2812 0.7423 0.7423 1.0527 1.0527 1.4305 1.4305 1.5246 1.5246 1.6109 1.6109 1.9184 1.9184 4.6264 4.6264 4.7965 4.7965 6.5524 6.5524 7.2634 7.2634 k = 0.2418 0.6005 0.3539 ( 13993 PWs) bands (ev): -42.2685 -42.2685 -42.2449 -42.2449 -42.2273 -42.2273 -42.2072 -42.2072 -42.1605 -42.1605 -42.1511 -42.1511 -42.1385 -42.1385 -42.1217 -42.1217 -9.0853 -9.0853 -9.0164 -9.0164 -2.0040 -2.0040 -1.2651 -1.2651 0.7219 0.7219 1.0604 1.0604 1.4282 1.4282 1.5261 1.5261 1.6034 1.6034 1.9156 1.9156 4.5960 4.5960 4.8130 4.8130 6.5230 6.5230 7.2989 7.2989 k = 0.2246 0.5956 0.3598 ( 14003 PWs) bands (ev): -42.2689 -42.2689 -42.2443 -42.2443 -42.2272 -42.2272 -42.2070 -42.2070 -42.1607 -42.1607 -42.1512 -42.1512 -42.1388 -42.1388 -42.1215 -42.1215 -9.0865 -9.0865 -9.0147 -9.0147 -2.0110 -2.0110 -1.2483 -1.2483 0.7001 0.7001 1.0712 1.0712 1.4260 1.4260 1.5262 1.5262 1.5953 1.5953 1.9109 1.9109 4.5694 4.5694 4.8304 4.8304 6.4910 6.4910 7.3330 7.3330 k = 0.2073 0.5908 0.3657 ( 13998 PWs) bands (ev): -42.2693 -42.2693 -42.2438 -42.2438 -42.2271 -42.2271 -42.2067 -42.2067 -42.1610 -42.1610 -42.1514 -42.1514 -42.1391 -42.1391 -42.1213 -42.1213 -9.0877 -9.0877 -9.0130 -9.0130 -2.0178 -2.0178 -1.2310 -1.2310 0.6778 0.6778 1.0845 1.0845 1.4238 1.4238 1.5244 1.5244 1.5873 1.5873 1.9047 1.9047 4.5466 4.5466 4.8486 4.8486 6.4577 6.4577 7.3648 7.3648 k = 0.1900 0.5859 0.3716 ( 13993 PWs) bands (ev): -42.2697 -42.2697 -42.2433 -42.2433 -42.2270 -42.2270 -42.2065 -42.2065 -42.1613 -42.1613 -42.1515 -42.1515 -42.1394 -42.1394 -42.1211 -42.1211 -9.0888 -9.0888 -9.0113 -9.0113 -2.0245 -2.0245 -1.2136 -1.2136 0.6557 0.6557 1.0996 1.0996 1.4215 1.4215 1.5203 1.5203 1.5803 1.5803 1.8969 1.8969 4.5275 4.5275 4.8671 4.8671 6.4240 6.4240 7.3943 7.3943 k = 0.1727 0.5811 0.3775 ( 13992 PWs) bands (ev): -42.2700 -42.2700 -42.2429 -42.2429 -42.2268 -42.2268 -42.2062 -42.2062 -42.1615 -42.1615 -42.1517 -42.1517 -42.1396 -42.1396 -42.1209 -42.1209 -9.0899 -9.0899 -9.0097 -9.0097 -2.0308 -2.0308 -1.1964 -1.1964 0.6344 0.6344 1.1159 1.1159 1.4190 1.4190 1.5142 1.5142 1.5747 1.5747 1.8878 1.8878 4.5118 4.5118 4.8857 4.8857 6.3908 6.3908 7.4217 7.4217 k = 0.1555 0.5762 0.3835 ( 13991 PWs) bands (ev): -42.2704 -42.2704 -42.2425 -42.2425 -42.2265 -42.2265 -42.2060 -42.2060 -42.1618 -42.1618 -42.1520 -42.1520 -42.1398 -42.1398 -42.1207 -42.1207 -9.0910 -9.0910 -9.0082 -9.0082 -2.0367 -2.0367 -1.1798 -1.1798 0.6142 0.6142 1.1331 1.1331 1.4157 1.4157 1.5069 1.5069 1.5701 1.5701 1.8778 1.8778 4.4991 4.4991 4.9041 4.9041 6.3585 6.3585 7.4473 7.4473 k = 0.1382 0.5714 0.3894 ( 13995 PWs) bands (ev): -42.2707 -42.2707 -42.2422 -42.2422 -42.2263 -42.2263 -42.2058 -42.2058 -42.1620 -42.1620 -42.1522 -42.1522 -42.1400 -42.1400 -42.1205 -42.1205 -9.0920 -9.0920 -9.0068 -9.0068 -2.0422 -2.0422 -1.1639 -1.1639 0.5955 0.5955 1.1507 1.1507 1.4113 1.4113 1.4996 1.4996 1.5662 1.5662 1.8672 1.8672 4.4891 4.4891 4.9220 4.9220 6.3279 6.3279 7.4717 7.4717 k = 0.1209 0.5665 0.3953 ( 13992 PWs) bands (ev): -42.2710 -42.2710 -42.2420 -42.2420 -42.2260 -42.2260 -42.2056 -42.2056 -42.1622 -42.1622 -42.1524 -42.1524 -42.1401 -42.1401 -42.1204 -42.1204 -9.0928 -9.0928 -9.0056 -9.0056 -2.0471 -2.0471 -1.1491 -1.1491 0.5785 0.5785 1.1684 1.1684 1.4052 1.4052 1.4939 1.4939 1.5622 1.5622 1.8565 1.8565 4.4814 4.4814 4.9391 4.9391 6.2993 6.2993 7.4952 7.4952 k = 0.1036 0.5617 0.4012 ( 14000 PWs) bands (ev): -42.2712 -42.2712 -42.2418 -42.2418 -42.2257 -42.2257 -42.2054 -42.2054 -42.1624 -42.1624 -42.1526 -42.1526 -42.1402 -42.1402 -42.1203 -42.1203 -9.0936 -9.0936 -9.0045 -9.0045 -2.0514 -2.0514 -1.1357 -1.1357 0.5635 0.5635 1.1859 1.1859 1.3973 1.3973 1.4905 1.4905 1.5578 1.5578 1.8461 1.8461 4.4757 4.4757 4.9550 4.9550 6.2733 6.2733 7.5180 7.5180 k = 0.0864 0.5568 0.4071 ( 14004 PWs) bands (ev): -42.2715 -42.2715 -42.2417 -42.2417 -42.2255 -42.2255 -42.2053 -42.2053 -42.1626 -42.1626 -42.1528 -42.1528 -42.1403 -42.1403 -42.1202 -42.1202 -9.0943 -9.0943 -9.0035 -9.0035 -2.0552 -2.0552 -1.1238 -1.1238 0.5505 0.5505 1.2029 1.2029 1.3877 1.3877 1.4898 1.4898 1.5526 1.5526 1.8364 1.8364 4.4715 4.4715 4.9694 4.9694 6.2502 6.2502 7.5401 7.5401 k = 0.0691 0.5520 0.4130 ( 13996 PWs) bands (ev): -42.2716 -42.2716 -42.2416 -42.2416 -42.2252 -42.2252 -42.2051 -42.2051 -42.1628 -42.1628 -42.1529 -42.1529 -42.1403 -42.1403 -42.1201 -42.1201 -9.0949 -9.0949 -9.0027 -9.0027 -2.0583 -2.0583 -1.1138 -1.1138 0.5397 0.5397 1.2188 1.2188 1.3770 1.3770 1.4918 1.4918 1.5467 1.5467 1.8279 1.8279 4.4686 4.4686 4.9817 4.9817 6.2307 6.2307 7.5615 7.5615 k = 0.0518 0.5472 0.4189 ( 13998 PWs) bands (ev): -42.2718 -42.2718 -42.2415 -42.2415 -42.2251 -42.2251 -42.2050 -42.2050 -42.1629 -42.1629 -42.1531 -42.1531 -42.1404 -42.1404 -42.1200 -42.1200 -9.0953 -9.0953 -9.0021 -9.0021 -2.0607 -2.0607 -1.1058 -1.1058 0.5312 0.5312 1.2333 1.2333 1.3663 1.3663 1.4958 1.4958 1.5399 1.5399 1.8209 1.8209 4.4666 4.4666 4.9918 4.9918 6.2150 6.2150 7.5813 7.5813 k = 0.0345 0.5423 0.4249 ( 13998 PWs) bands (ev): -42.2719 -42.2719 -42.2414 -42.2414 -42.2249 -42.2249 -42.2049 -42.2049 -42.1630 -42.1630 -42.1531 -42.1531 -42.1404 -42.1404 -42.1199 -42.1199 -9.0956 -9.0956 -9.0016 -9.0016 -2.0624 -2.0624 -1.1000 -1.1000 0.5251 0.5251 1.2455 1.2455 1.3566 1.3566 1.5016 1.5016 1.5324 1.5324 1.8157 1.8157 4.4653 4.4653 4.9993 4.9993 6.2035 6.2035 7.5983 7.5983 k = 0.0173 0.5375 0.4308 ( 13996 PWs) bands (ev): -42.2720 -42.2720 -42.2414 -42.2414 -42.2248 -42.2248 -42.2049 -42.2049 -42.1630 -42.1630 -42.1532 -42.1532 -42.1404 -42.1404 -42.1199 -42.1199 -9.0958 -9.0958 -9.0013 -9.0013 -2.0635 -2.0635 -1.0964 -1.0964 0.5215 0.5215 1.2540 1.2540 1.3495 1.3495 1.5085 1.5085 1.5246 1.5246 1.8125 1.8125 4.4647 4.4647 5.0039 5.0039 6.1965 6.1965 7.6105 7.6105 k = 0.0000 0.5326 0.4367 ( 13998 PWs) bands (ev): -42.2720 -42.2720 -42.2414 -42.2414 -42.2248 -42.2248 -42.2049 -42.2049 -42.1630 -42.1630 -42.1532 -42.1532 -42.1405 -42.1405 -42.1199 -42.1199 -9.0959 -9.0959 -9.0012 -9.0012 -2.0638 -2.0638 -1.0953 -1.0953 0.5202 0.5202 1.2571 1.2571 1.3468 1.3468 1.5147 1.5147 1.5181 1.5181 1.8114 1.8114 4.4644 4.4644 5.0054 5.0054 6.1941 6.1941 7.6149 7.6149 k = 0.0000 0.5326 0.4367 ( 13998 PWs) bands (ev): -42.2720 -42.2720 -42.2414 -42.2414 -42.2248 -42.2248 -42.2049 -42.2049 -42.1630 -42.1630 -42.1532 -42.1532 -42.1405 -42.1405 -42.1199 -42.1199 -9.0959 -9.0959 -9.0012 -9.0012 -2.0638 -2.0638 -1.0953 -1.0953 0.5202 0.5202 1.2571 1.2571 1.3468 1.3468 1.5147 1.5147 1.5181 1.5181 1.8114 1.8114 4.4644 4.4644 5.0054 5.0054 6.1941 6.1941 7.6149 7.6149 k = 0.0076 0.5218 0.4499 ( 13996 PWs) bands (ev): -42.2719 -42.2719 -42.2414 -42.2414 -42.2248 -42.2248 -42.2049 -42.2049 -42.1630 -42.1630 -42.1532 -42.1532 -42.1405 -42.1405 -42.1199 -42.1199 -9.0958 -9.0958 -9.0013 -9.0013 -2.0632 -2.0632 -1.0954 -1.0954 0.5192 0.5192 1.2506 1.2506 1.3447 1.3447 1.5141 1.5141 1.5237 1.5237 1.8122 1.8122 4.4661 4.4661 5.0085 5.0085 6.1923 6.1923 7.6201 7.6201 k = 0.0152 0.5109 0.4632 ( 13996 PWs) bands (ev): -42.2718 -42.2718 -42.2413 -42.2413 -42.2248 -42.2248 -42.2050 -42.2050 -42.1630 -42.1630 -42.1533 -42.1533 -42.1405 -42.1405 -42.1200 -42.1200 -9.0956 -9.0956 -9.0013 -9.0013 -2.0613 -2.0613 -1.0957 -1.0957 0.5163 0.5163 1.2325 1.2325 1.3393 1.3393 1.5108 1.5108 1.5399 1.5399 1.8147 1.8147 4.4712 4.4712 5.0178 5.0178 6.1871 6.1871 7.6354 7.6354 k = 0.0227 0.5001 0.4764 ( 13998 PWs) bands (ev): -42.2717 -42.2717 -42.2413 -42.2413 -42.2247 -42.2247 -42.2052 -42.2052 -42.1629 -42.1629 -42.1533 -42.1533 -42.1405 -42.1405 -42.1200 -42.1200 -9.0951 -9.0951 -9.0014 -9.0014 -2.0581 -2.0581 -1.0963 -1.0963 0.5114 0.5114 1.2057 1.2057 1.3315 1.3315 1.5050 1.5050 1.5625 1.5625 1.8192 1.8192 4.4797 4.4797 5.0329 5.0329 6.1788 6.1788 7.6599 7.6599 k = 0.0303 0.4892 0.4896 ( 13990 PWs) bands (ev): -42.2715 -42.2715 -42.2412 -42.2412 -42.2247 -42.2247 -42.2054 -42.2054 -42.1629 -42.1629 -42.1534 -42.1534 -42.1405 -42.1405 -42.1202 -42.1202 -9.0945 -9.0945 -9.0015 -9.0015 -2.0537 -2.0537 -1.0971 -1.0971 0.5047 0.5047 1.1734 1.1734 1.3219 1.3219 1.4964 1.4964 1.5880 1.5880 1.8258 1.8258 4.4916 4.4916 5.0537 5.0537 6.1683 6.1683 7.6911 7.6911 k = 0.0379 0.4784 0.5029 ( 13996 PWs) bands (ev): -42.2712 -42.2712 -42.2411 -42.2411 -42.2246 -42.2246 -42.2057 -42.2057 -42.1627 -42.1627 -42.1535 -42.1535 -42.1406 -42.1406 -42.1203 -42.1203 -9.0937 -9.0937 -9.0017 -9.0017 -2.0480 -2.0480 -1.0982 -1.0982 0.4964 0.4964 1.1376 1.1376 1.3105 1.3105 1.4849 1.4849 1.6140 1.6140 1.8347 1.8347 4.5072 4.5072 5.0796 5.0796 6.1563 6.1563 7.7035 7.7035 k = 0.0455 0.4675 0.5161 ( 13990 PWs) bands (ev): -42.2708 -42.2708 -42.2410 -42.2410 -42.2245 -42.2245 -42.2060 -42.2060 -42.1626 -42.1626 -42.1536 -42.1536 -42.1406 -42.1406 -42.1205 -42.1205 -9.0928 -9.0928 -9.0019 -9.0019 -2.0410 -2.0410 -1.0997 -1.0997 0.4867 0.4867 1.1001 1.1001 1.2972 1.2972 1.4705 1.4705 1.6393 1.6393 1.8460 1.8460 4.5264 4.5264 5.1102 5.1102 6.1439 6.1439 7.6770 7.6770 k = 0.0530 0.4567 0.5293 ( 14000 PWs) bands (ev): -42.2704 -42.2704 -42.2408 -42.2408 -42.2245 -42.2245 -42.2064 -42.2064 -42.1625 -42.1625 -42.1537 -42.1537 -42.1406 -42.1406 -42.1208 -42.1208 -9.0917 -9.0917 -9.0022 -9.0022 -2.0329 -2.0329 -1.1017 -1.1017 0.4759 0.4759 1.0617 1.0617 1.2822 1.2822 1.4530 1.4530 1.6631 1.6631 1.8596 1.8596 4.5492 4.5492 5.1446 5.1446 6.1319 6.1319 7.6437 7.6437 k = 0.0606 0.4458 0.5426 ( 13994 PWs) bands (ev): -42.2699 -42.2699 -42.2407 -42.2407 -42.2244 -42.2244 -42.2069 -42.2069 -42.1623 -42.1623 -42.1539 -42.1539 -42.1407 -42.1407 -42.1210 -42.1210 -9.0905 -9.0905 -9.0025 -9.0025 -2.0235 -2.0235 -1.1041 -1.1041 0.4641 0.4641 1.0232 1.0232 1.2654 1.2654 1.4325 1.4325 1.6853 1.6853 1.8752 1.8752 4.5757 4.5757 5.1823 5.1823 6.1213 6.1213 7.6073 7.6073 k = 0.0682 0.4350 0.5558 ( 13990 PWs) bands (ev): -42.2694 -42.2694 -42.2405 -42.2405 -42.2242 -42.2242 -42.2074 -42.2074 -42.1621 -42.1621 -42.1541 -42.1541 -42.1407 -42.1407 -42.1213 -42.1213 -9.0891 -9.0891 -9.0028 -9.0028 -2.0129 -2.0129 -1.1071 -1.1071 0.4517 0.4517 0.9850 0.9850 1.2470 1.2470 1.4092 1.4092 1.7058 1.7058 1.8924 1.8924 4.6058 4.6058 5.2224 5.2224 6.1131 6.1131 7.5689 7.5689 k = 0.0758 0.4241 0.5690 ( 14000 PWs) bands (ev): -42.2688 -42.2688 -42.2403 -42.2403 -42.2241 -42.2241 -42.2079 -42.2079 -42.1620 -42.1620 -42.1542 -42.1542 -42.1408 -42.1408 -42.1216 -42.1216 -9.0876 -9.0876 -9.0032 -9.0032 -2.0011 -2.0011 -1.1107 -1.1107 0.4390 0.4390 0.9476 0.9476 1.2270 1.2270 1.3834 1.3834 1.7248 1.7248 1.9104 1.9104 4.6394 4.6394 5.2640 5.2640 6.1081 6.1081 7.5292 7.5292 k = 0.0833 0.4133 0.5823 ( 13998 PWs) bands (ev): -42.2681 -42.2681 -42.2401 -42.2401 -42.2240 -42.2240 -42.2085 -42.2085 -42.1618 -42.1618 -42.1544 -42.1544 -42.1408 -42.1408 -42.1220 -42.1220 -9.0859 -9.0859 -9.0037 -9.0037 -1.9882 -1.9882 -1.1151 -1.1151 0.4262 0.4262 0.9112 0.9112 1.2055 1.2055 1.3553 1.3553 1.7426 1.7426 1.9288 1.9288 4.6763 4.6763 5.3061 5.3061 6.1072 6.1072 7.4888 7.4888 k = 0.0909 0.4024 0.5955 ( 14008 PWs) bands (ev): -42.2674 -42.2674 -42.2399 -42.2399 -42.2239 -42.2239 -42.2092 -42.2092 -42.1615 -42.1615 -42.1546 -42.1546 -42.1408 -42.1408 -42.1224 -42.1224 -9.0841 -9.0841 -9.0042 -9.0042 -1.9742 -1.9742 -1.1204 -1.1204 0.4137 0.4137 0.8761 0.8761 1.1826 1.1826 1.3252 1.3252 1.7594 1.7594 1.9470 1.9470 4.7165 4.7165 5.3478 5.3478 6.1111 6.1111 7.4481 7.4481 k = 0.0985 0.3916 0.6087 ( 14006 PWs) bands (ev): -42.2666 -42.2666 -42.2397 -42.2397 -42.2237 -42.2237 -42.2099 -42.2099 -42.1613 -42.1613 -42.1548 -42.1548 -42.1408 -42.1408 -42.1228 -42.1228 -9.0822 -9.0822 -9.0048 -9.0048 -1.9590 -1.9590 -1.1266 -1.1266 0.4017 0.4017 0.8424 0.8424 1.1583 1.1583 1.2934 1.2934 1.7755 1.7755 1.9645 1.9645 4.7596 4.7596 5.3881 5.3881 6.1206 6.1206 7.4075 7.4075 k = 0.1061 0.3807 0.6219 ( 14006 PWs) bands (ev): -42.2658 -42.2658 -42.2395 -42.2395 -42.2236 -42.2236 -42.2106 -42.2106 -42.1611 -42.1611 -42.1551 -42.1551 -42.1408 -42.1408 -42.1232 -42.1232 -9.0801 -9.0801 -9.0054 -9.0054 -1.9428 -1.9428 -1.1338 -1.1338 0.3905 0.3905 0.8105 0.8105 1.1329 1.1329 1.2603 1.2603 1.7910 1.7910 1.9810 1.9810 4.8052 4.8052 5.4260 5.4260 6.1360 6.1360 7.3673 7.3673 k = 0.1136 0.3699 0.6352 ( 14000 PWs) bands (ev): -42.2650 -42.2650 -42.2393 -42.2393 -42.2235 -42.2235 -42.2114 -42.2114 -42.1609 -42.1609 -42.1553 -42.1553 -42.1408 -42.1408 -42.1237 -42.1237 -9.0780 -9.0780 -9.0061 -9.0061 -1.9256 -1.9256 -1.1421 -1.1421 0.3804 0.3804 0.7804 0.7804 1.1063 1.1063 1.2262 1.2262 1.8061 1.8061 1.9962 1.9962 4.8532 4.8532 5.4608 5.4608 6.1578 6.1578 7.3279 7.3279 k = 0.1212 0.3590 0.6484 ( 14000 PWs) bands (ev): -42.2640 -42.2640 -42.2391 -42.2391 -42.2233 -42.2233 -42.2121 -42.2121 -42.1607 -42.1607 -42.1555 -42.1555 -42.1407 -42.1407 -42.1242 -42.1242 -9.0758 -9.0758 -9.0069 -9.0069 -1.9074 -1.9074 -1.1517 -1.1517 0.3716 0.3716 0.7522 0.7522 1.0788 1.0788 1.1912 1.1912 1.8208 1.8208 2.0100 2.0100 4.9031 4.9031 5.4920 5.4920 6.1858 6.1858 7.2894 7.2894 k = 0.1288 0.3482 0.6616 ( 14004 PWs) bands (ev): -42.2631 -42.2631 -42.2389 -42.2389 -42.2232 -42.2232 -42.2129 -42.2129 -42.1605 -42.1605 -42.1558 -42.1558 -42.1407 -42.1407 -42.1247 -42.1247 -9.0735 -9.0735 -9.0078 -9.0078 -1.8882 -1.8882 -1.1625 -1.1625 0.3643 0.3643 0.7260 0.7260 1.0504 1.0504 1.1558 1.1558 1.8353 1.8353 2.0223 2.0223 4.9545 4.9545 5.5196 5.5196 6.2196 6.2196 7.2522 7.2522 k = 0.1364 0.3373 0.6749 ( 14002 PWs) bands (ev): -42.2621 -42.2621 -42.2388 -42.2388 -42.2231 -42.2231 -42.2137 -42.2137 -42.1603 -42.1603 -42.1560 -42.1560 -42.1406 -42.1406 -42.1253 -42.1253 -9.0711 -9.0711 -9.0087 -9.0087 -1.8680 -1.8680 -1.1746 -1.1746 0.3587 0.3587 0.7020 0.7020 1.0213 1.0213 1.1202 1.1202 1.8495 1.8495 2.0330 2.0330 5.0069 5.0069 5.5434 5.5434 6.2585 6.2585 7.2164 7.2164 k = 0.1439 0.3265 0.6881 ( 13998 PWs) bands (ev): -42.2611 -42.2611 -42.2387 -42.2387 -42.2229 -42.2229 -42.2145 -42.2145 -42.1601 -42.1601 -42.1562 -42.1562 -42.1404 -42.1404 -42.1258 -42.1258 -9.0686 -9.0686 -9.0097 -9.0097 -1.8470 -1.8470 -1.1880 -1.1880 0.3549 0.3549 0.6801 0.6801 0.9918 0.9918 1.0846 1.0846 1.8634 1.8634 2.0421 2.0421 5.0598 5.0598 5.5639 5.5639 6.3014 6.3014 7.1821 7.1821 k = 0.1515 0.3156 0.7013 ( 14002 PWs) bands (ev): -42.2600 -42.2600 -42.2387 -42.2387 -42.2228 -42.2228 -42.2153 -42.2153 -42.1599 -42.1599 -42.1564 -42.1564 -42.1403 -42.1403 -42.1264 -42.1264 -9.0661 -9.0661 -9.0108 -9.0108 -1.8252 -1.8252 -1.2028 -1.2028 0.3532 0.3532 0.6604 0.6604 0.9618 0.9618 1.0493 1.0493 1.8772 1.8772 2.0496 2.0496 5.1128 5.1128 5.5815 5.5815 6.3472 6.3472 7.1496 7.1496 k = 0.1591 0.3048 0.7146 ( 13990 PWs) bands (ev): -42.2589 -42.2589 -42.2386 -42.2386 -42.2227 -42.2227 -42.2161 -42.2161 -42.1598 -42.1598 -42.1567 -42.1567 -42.1401 -42.1401 -42.1270 -42.1270 -9.0636 -9.0636 -9.0120 -9.0120 -1.8026 -1.8026 -1.2189 -1.2189 0.3535 0.3535 0.6429 0.6429 0.9317 0.9317 1.0146 1.0146 1.8907 1.8907 2.0555 2.0555 5.1654 5.1654 5.5965 5.5965 6.3948 6.3948 7.1189 7.1189 k = 0.1667 0.2939 0.7278 ( 13990 PWs) bands (ev): -42.2578 -42.2578 -42.2387 -42.2387 -42.2226 -42.2226 -42.2168 -42.2168 -42.1596 -42.1596 -42.1569 -42.1569 -42.1398 -42.1398 -42.1276 -42.1276 -9.0610 -9.0610 -9.0133 -9.0133 -1.7793 -1.7793 -1.2363 -1.2363 0.3559 0.3559 0.6275 0.6275 0.9017 0.9017 0.9805 0.9805 1.9039 1.9039 2.0599 2.0599 5.2170 5.2170 5.6092 5.6092 6.4430 6.4430 7.0901 7.0901 k = 0.1742 0.2831 0.7410 ( 13998 PWs) bands (ev): -42.2566 -42.2566 -42.2388 -42.2388 -42.2225 -42.2225 -42.2176 -42.2176 -42.1595 -42.1595 -42.1571 -42.1571 -42.1395 -42.1395 -42.1283 -42.1283 -9.0584 -9.0584 -9.0147 -9.0147 -1.7553 -1.7553 -1.2551 -1.2551 0.3604 0.3604 0.6141 0.6141 0.8721 0.8721 0.9475 0.9475 1.9169 1.9169 2.0628 2.0628 5.2672 5.2672 5.6200 5.6200 6.4908 6.4908 7.0631 7.0631 k = 0.1818 0.2722 0.7543 ( 14006 PWs) bands (ev): -42.2555 -42.2555 -42.2391 -42.2391 -42.2224 -42.2224 -42.2182 -42.2182 -42.1594 -42.1594 -42.1573 -42.1573 -42.1392 -42.1392 -42.1289 -42.1289 -9.0558 -9.0558 -9.0161 -9.0161 -1.7307 -1.7307 -1.2750 -1.2750 0.3671 0.3671 0.6027 0.6027 0.8431 0.8431 0.9155 0.9155 1.9296 1.9296 2.0643 2.0643 5.3154 5.3154 5.6288 5.6288 6.5374 6.5374 7.0379 7.0379 k = 0.1894 0.2614 0.7675 ( 14002 PWs) bands (ev): -42.2543 -42.2543 -42.2394 -42.2394 -42.2223 -42.2223 -42.2188 -42.2188 -42.1593 -42.1593 -42.1575 -42.1575 -42.1388 -42.1388 -42.1295 -42.1295 -9.0532 -9.0532 -9.0177 -9.0177 -1.7056 -1.7056 -1.2961 -1.2961 0.3758 0.3758 0.5928 0.5928 0.8152 0.8152 0.8850 0.8850 1.9420 1.9420 2.0645 2.0645 5.3612 5.3612 5.6359 5.6359 6.5821 6.5821 7.0144 7.0144 k = 0.1970 0.2505 0.7807 ( 14004 PWs) bands (ev): -42.2531 -42.2531 -42.2398 -42.2398 -42.2223 -42.2223 -42.2194 -42.2194 -42.1592 -42.1592 -42.1576 -42.1576 -42.1384 -42.1384 -42.1302 -42.1302 -9.0506 -9.0506 -9.0193 -9.0193 -1.6800 -1.6800 -1.3182 -1.3182 0.3865 0.3865 0.5842 0.5842 0.7890 0.7890 0.8561 0.8561 1.9541 1.9541 2.0633 2.0633 5.4041 5.4041 5.6410 5.6410 6.6244 6.6244 6.9923 6.9923 k = 0.2045 0.2397 0.7940 ( 14004 PWs) bands (ev): -42.2519 -42.2519 -42.2403 -42.2403 -42.2222 -42.2222 -42.2199 -42.2199 -42.1591 -42.1591 -42.1578 -42.1578 -42.1380 -42.1380 -42.1309 -42.1309 -9.0480 -9.0480 -9.0211 -9.0211 -1.6540 -1.6540 -1.3413 -1.3413 0.3991 0.3991 0.5762 0.5762 0.7651 0.7651 0.8289 0.8289 1.9658 1.9658 2.0610 2.0610 5.4439 5.4439 5.6440 5.6440 6.6639 6.6639 6.9714 6.9714 k = 0.2121 0.2288 0.8072 ( 13992 PWs) bands (ev): -42.2507 -42.2507 -42.2408 -42.2408 -42.2221 -42.2221 -42.2203 -42.2203 -42.1590 -42.1590 -42.1579 -42.1579 -42.1375 -42.1375 -42.1315 -42.1315 -9.0455 -9.0455 -9.0229 -9.0229 -1.6276 -1.6276 -1.3652 -1.3652 0.4134 0.4134 0.5680 0.5680 0.7445 0.7445 0.8038 0.8038 1.9771 1.9771 2.0576 2.0576 5.4803 5.4803 5.6448 5.6448 6.7006 6.7006 6.9511 6.9511 k = 0.2197 0.2180 0.8204 ( 14000 PWs) bands (ev): -42.2495 -42.2495 -42.2415 -42.2415 -42.2220 -42.2220 -42.2207 -42.2207 -42.1589 -42.1589 -42.1581 -42.1581 -42.1370 -42.1370 -42.1322 -42.1322 -9.0429 -9.0429 -9.0248 -9.0248 -1.6010 -1.6010 -1.3898 -1.3898 0.4291 0.4291 0.5588 0.5588 0.7281 0.7281 0.7809 0.7810 1.9880 1.9880 2.0532 2.0532 5.5131 5.5131 5.6431 5.6431 6.7346 6.7346 6.9312 6.9312 k = 0.2273 0.2071 0.8337 ( 14000 PWs) bands (ev): -42.2484 -42.2484 -42.2423 -42.2423 -42.2219 -42.2219 -42.2210 -42.2210 -42.1588 -42.1588 -42.1582 -42.1582 -42.1365 -42.1365 -42.1328 -42.1328 -9.0405 -9.0405 -9.0268 -9.0268 -1.5742 -1.5742 -1.4152 -1.4152 0.4462 0.4462 0.5476 0.5476 0.7171 0.7171 0.7607 0.7607 1.9984 1.9984 2.0478 2.0478 5.5420 5.5420 5.6386 5.6386 6.7658 6.7658 6.9111 6.9111 k = 0.2348 0.1963 0.8469 ( 14006 PWs) bands (ev): -42.2473 -42.2473 -42.2432 -42.2432 -42.2218 -42.2218 -42.2212 -42.2212 -42.1587 -42.1587 -42.1583 -42.1583 -42.1359 -42.1359 -42.1335 -42.1335 -9.0380 -9.0380 -9.0289 -9.0289 -1.5474 -1.5474 -1.4410 -1.4410 0.4641 0.4641 0.5340 0.5340 0.7119 0.7119 0.7433 0.7433 2.0082 2.0082 2.0415 2.0415 5.5672 5.5672 5.6312 5.6312 6.7946 6.7946 6.8904 6.8904 k = 0.2424 0.1854 0.8601 ( 14024 PWs) bands (ev): -42.2462 -42.2462 -42.2441 -42.2441 -42.2217 -42.2217 -42.2214 -42.2214 -42.1587 -42.1587 -42.1585 -42.1585 -42.1353 -42.1353 -42.1341 -42.1341 -9.0357 -9.0357 -9.0311 -9.0311 -1.5205 -1.5205 -1.4672 -1.4672 0.4824 0.4824 0.5182 0.5182 0.7123 0.7123 0.7293 0.7293 2.0173 2.0173 2.0344 2.0344 5.5885 5.5885 5.6206 5.6206 6.8211 6.8211 6.8688 6.8688 k = 0.2500 0.1746 0.8734 ( 14024 PWs) bands (ev): -42.2451 -42.2451 -42.2451 -42.2451 -42.2216 -42.2216 -42.2216 -42.2216 -42.1586 -42.1586 -42.1586 -42.1586 -42.1347 -42.1347 -42.1347 -42.1347 -9.0334 -9.0334 -9.0333 -9.0333 -1.4939 -1.4939 -1.4936 -1.4936 0.4995 0.4995 0.5020 0.5020 0.7158 0.7159 0.7213 0.7213 2.0241 2.0241 2.0283 2.0283 5.6041 5.6041 5.6086 5.6086 6.8442 6.8442 6.8473 6.8473 k = 0.2500 0.1746 0.8734 ( 14024 PWs) bands (ev): -42.2451 -42.2451 -42.2451 -42.2451 -42.2216 -42.2216 -42.2216 -42.2216 -42.1586 -42.1586 -42.1586 -42.1586 -42.1347 -42.1347 -42.1347 -42.1347 -9.0334 -9.0334 -9.0333 -9.0333 -1.4939 -1.4939 -1.4936 -1.4936 0.4995 0.4995 0.5020 0.5020 0.7158 0.7159 0.7213 0.7213 2.0241 2.0241 2.0283 2.0283 5.6041 5.6041 5.6086 5.6086 6.8442 6.8442 6.8473 6.8473 k = 0.2625 0.1833 0.8627 ( 14026 PWs) bands (ev): -42.2457 -42.2457 -42.2446 -42.2446 -42.2217 -42.2217 -42.2215 -42.2215 -42.1586 -42.1586 -42.1585 -42.1585 -42.1351 -42.1351 -42.1344 -42.1344 -9.0346 -9.0346 -9.0321 -9.0321 -1.5084 -1.5084 -1.4790 -1.4790 0.4849 0.4849 0.5094 0.5094 0.7191 0.7191 0.7274 0.7275 2.0205 2.0205 2.0306 2.0306 5.5958 5.5958 5.6160 5.6160 6.8314 6.8314 6.8573 6.8573 k = 0.2750 0.1920 0.8521 ( 14004 PWs) bands (ev): -42.2462 -42.2462 -42.2441 -42.2441 -42.2217 -42.2217 -42.2214 -42.2214 -42.1587 -42.1587 -42.1585 -42.1585 -42.1353 -42.1353 -42.1341 -42.1341 -9.0358 -9.0358 -9.0310 -9.0310 -1.5221 -1.5221 -1.4653 -1.4653 0.4609 0.4609 0.5146 0.5146 0.7296 0.7296 0.7427 0.7427 2.0143 2.0143 2.0326 2.0326 5.5830 5.5830 5.6258 5.6258 6.8161 6.8161 6.8645 6.8645 k = 0.2875 0.2007 0.8414 ( 13988 PWs) bands (ev): -42.2467 -42.2467 -42.2437 -42.2437 -42.2217 -42.2217 -42.2213 -42.2213 -42.1587 -42.1587 -42.1584 -42.1584 -42.1356 -42.1356 -42.1338 -42.1338 -9.0368 -9.0368 -9.0300 -9.0300 -1.5346 -1.5346 -1.4529 -1.4529 0.4329 0.4329 0.5167 0.5167 0.7446 0.7446 0.7654 0.7654 2.0069 2.0069 2.0330 2.0330 5.5673 5.5673 5.6362 5.6362 6.8001 6.8001 6.8678 6.8678 k = 0.3000 0.2095 0.8308 ( 13991 PWs) bands (ev): -42.2471 -42.2471 -42.2434 -42.2434 -42.2216 -42.2216 -42.2212 -42.2212 -42.1588 -42.1588 -42.1584 -42.1584 -42.1357 -42.1357 -42.1335 -42.1335 -9.0378 -9.0378 -9.0292 -9.0292 -1.5460 -1.5460 -1.4418 -1.4418 0.4039 0.4039 0.5161 0.5161 0.7631 0.7631 0.7931 0.7931 1.9984 1.9984 2.0320 2.0320 5.5490 5.5490 5.6472 5.6472 6.7837 6.7837 6.8673 6.8673 k = 0.3125 0.2182 0.8202 ( 13993 PWs) bands (ev): -42.2476 -42.2476 -42.2433 -42.2433 -42.2216 -42.2216 -42.2211 -42.2211 -42.1588 -42.1588 -42.1584 -42.1584 -42.1359 -42.1359 -42.1333 -42.1333 -9.0387 -9.0387 -9.0286 -9.0286 -1.5563 -1.5563 -1.4323 -1.4323 0.3760 0.3760 0.5137 0.5137 0.7843 0.7843 0.8238 0.8238 1.9889 1.9889 2.0294 2.0294 5.5282 5.5282 5.6586 5.6586 6.7672 6.7672 6.8631 6.8631 k = 0.3250 0.2269 0.8095 ( 13993 PWs) bands (ev): -42.2479 -42.2479 -42.2431 -42.2431 -42.2215 -42.2215 -42.2210 -42.2210 -42.1589 -42.1589 -42.1584 -42.1584 -42.1359 -42.1359 -42.1331 -42.1331 -9.0395 -9.0395 -9.0280 -9.0280 -1.5655 -1.5655 -1.4247 -1.4247 0.3504 0.3504 0.5100 0.5100 0.8076 0.8076 0.8564 0.8564 1.9786 1.9786 2.0255 2.0255 5.5051 5.5051 5.6704 5.6704 6.7509 6.7509 6.8555 6.8555 k = 0.3375 0.2357 0.7989 ( 13984 PWs) bands (ev): -42.2483 -42.2483 -42.2431 -42.2431 -42.2215 -42.2215 -42.2209 -42.2209 -42.1590 -42.1590 -42.1583 -42.1583 -42.1360 -42.1360 -42.1329 -42.1329 -9.0402 -9.0402 -9.0277 -9.0277 -1.5734 -1.5734 -1.4190 -1.4190 0.3278 0.3278 0.5056 0.5056 0.8324 0.8324 0.8900 0.8900 1.9675 1.9675 2.0202 2.0202 5.4799 5.4799 5.6825 5.6825 6.7348 6.7348 6.8448 6.8448 k = 0.3500 0.2444 0.7882 ( 13989 PWs) bands (ev): -42.2486 -42.2486 -42.2432 -42.2432 -42.2214 -42.2214 -42.2207 -42.2207 -42.1590 -42.1590 -42.1583 -42.1583 -42.1360 -42.1360 -42.1327 -42.1327 -9.0407 -9.0407 -9.0275 -9.0275 -1.5802 -1.5802 -1.4155 -1.4155 0.3087 0.3087 0.5008 0.5008 0.8582 0.8582 0.9241 0.9241 1.9559 1.9559 2.0137 2.0137 5.4529 5.4529 5.6948 5.6948 6.7190 6.7190 6.8313 6.8313 k = 0.3625 0.2531 0.7776 ( 13985 PWs) bands (ev): -42.2488 -42.2488 -42.2433 -42.2433 -42.2213 -42.2213 -42.2206 -42.2206 -42.1591 -42.1591 -42.1582 -42.1582 -42.1359 -42.1359 -42.1326 -42.1326 -9.0412 -9.0412 -9.0274 -9.0274 -1.5857 -1.5857 -1.4142 -1.4142 0.2937 0.2937 0.4962 0.4962 0.8846 0.8846 0.9582 0.9582 1.9439 1.9439 2.0061 2.0061 5.4246 5.4246 5.7073 5.7073 6.7035 6.7035 6.8153 6.8153 k = 0.3750 0.2618 0.7669 ( 13997 PWs) bands (ev): -42.2490 -42.2490 -42.2435 -42.2435 -42.2213 -42.2213 -42.2204 -42.2204 -42.1591 -42.1591 -42.1582 -42.1582 -42.1358 -42.1358 -42.1325 -42.1325 -9.0415 -9.0415 -9.0276 -9.0276 -1.5901 -1.5901 -1.4153 -1.4153 0.2829 0.2829 0.4918 0.4918 0.9112 0.9112 0.9919 0.9919 1.9318 1.9318 1.9976 1.9976 5.3951 5.3951 5.7196 5.7196 6.6884 6.6884 6.7973 6.7973 k = 0.3875 0.2706 0.7563 ( 13988 PWs) bands (ev): -42.2492 -42.2492 -42.2437 -42.2437 -42.2213 -42.2213 -42.2203 -42.2203 -42.1592 -42.1592 -42.1581 -42.1581 -42.1357 -42.1357 -42.1324 -42.1324 -9.0417 -9.0417 -9.0279 -9.0279 -1.5932 -1.5932 -1.4188 -1.4188 0.2764 0.2764 0.4879 0.4879 0.9376 0.9376 1.0247 1.0247 1.9198 1.9198 1.9884 1.9884 5.3649 5.3649 5.7319 5.7319 6.6737 6.6737 6.7775 6.7775 k = 0.4000 0.2793 0.7456 ( 13988 PWs) bands (ev): -42.2493 -42.2493 -42.2441 -42.2441 -42.2212 -42.2212 -42.2201 -42.2201 -42.1592 -42.1592 -42.1580 -42.1580 -42.1355 -42.1355 -42.1324 -42.1324 -9.0418 -9.0418 -9.0283 -9.0283 -1.5951 -1.5951 -1.4246 -1.4246 0.2743 0.2743 0.4847 0.4847 0.9635 0.9635 1.0562 1.0562 1.9082 1.9082 1.9785 1.9785 5.3343 5.3343 5.7437 5.7437 6.6594 6.6594 6.7565 6.7565 k = 0.4125 0.2880 0.7350 ( 13994 PWs) bands (ev): -42.2494 -42.2494 -42.2445 -42.2445 -42.2212 -42.2212 -42.2200 -42.2200 -42.1592 -42.1592 -42.1579 -42.1579 -42.1353 -42.1353 -42.1324 -42.1324 -9.0418 -9.0418 -9.0290 -9.0290 -1.5959 -1.5959 -1.4327 -1.4327 0.2765 0.2765 0.4823 0.4823 0.9887 0.9887 1.0861 1.0861 1.8973 1.8973 1.9682 1.9682 5.3036 5.3036 5.7550 5.7550 6.6456 6.6456 6.7347 6.7347 k = 0.4250 0.2968 0.7243 ( 13998 PWs) bands (ev): -42.2495 -42.2495 -42.2449 -42.2449 -42.2211 -42.2211 -42.2199 -42.2199 -42.1592 -42.1592 -42.1578 -42.1578 -42.1351 -42.1351 -42.1324 -42.1324 -9.0416 -9.0416 -9.0298 -9.0298 -1.5956 -1.5956 -1.4429 -1.4429 0.2828 0.2828 0.4811 0.4811 1.0127 1.0127 1.1140 1.1140 1.8873 1.8873 1.9577 1.9577 5.2730 5.2730 5.7655 5.7655 6.6323 6.6323 6.7125 6.7125 k = 0.4375 0.3055 0.7137 ( 13999 PWs) bands (ev): -42.2495 -42.2495 -42.2454 -42.2454 -42.2211 -42.2211 -42.2198 -42.2198 -42.1592 -42.1592 -42.1577 -42.1577 -42.1349 -42.1349 -42.1324 -42.1324 -9.0413 -9.0413 -9.0308 -9.0308 -1.5942 -1.5942 -1.4549 -1.4549 0.2928 0.2928 0.4812 0.4812 1.0353 1.0353 1.1396 1.1396 1.8785 1.8785 1.9473 1.9473 5.2429 5.2429 5.7748 5.7748 6.6198 6.6198 6.6905 6.6905 k = 0.4500 0.3142 0.7031 ( 13994 PWs) bands (ev): -42.2494 -42.2494 -42.2460 -42.2460 -42.2210 -42.2210 -42.2197 -42.2197 -42.1591 -42.1591 -42.1576 -42.1576 -42.1346 -42.1346 -42.1325 -42.1325 -9.0409 -9.0409 -9.0319 -9.0319 -1.5921 -1.5921 -1.4684 -1.4684 0.3061 0.3061 0.4830 0.4830 1.0559 1.0559 1.1626 1.1626 1.8710 1.8710 1.9373 1.9373 5.2134 5.2134 5.7826 5.7826 6.6081 6.6081 6.6693 6.6693 k = 0.4625 0.3229 0.6924 ( 13990 PWs) bands (ev): -42.2493 -42.2493 -42.2466 -42.2466 -42.2210 -42.2210 -42.2196 -42.2196 -42.1590 -42.1590 -42.1575 -42.1575 -42.1342 -42.1342 -42.1326 -42.1326 -9.0404 -9.0404 -9.0332 -9.0332 -1.5895 -1.5895 -1.4828 -1.4828 0.3218 0.3218 0.4870 0.4870 1.0743 1.0743 1.1829 1.1829 1.8648 1.8648 1.9283 1.9283 5.1847 5.1847 5.7885 5.7885 6.5974 6.5974 6.6496 6.6496 k = 0.4750 0.3317 0.6818 ( 13988 PWs) bands (ev): -42.2492 -42.2492 -42.2473 -42.2473 -42.2209 -42.2209 -42.2195 -42.2195 -42.1590 -42.1590 -42.1573 -42.1573 -42.1339 -42.1339 -42.1327 -42.1327 -9.0398 -9.0398 -9.0347 -9.0347 -1.5872 -1.5872 -1.4972 -1.4972 0.3392 0.3392 0.4939 0.4939 1.0899 1.0899 1.2006 1.2006 1.8595 1.8595 1.9207 1.9207 5.1569 5.1569 5.7921 5.7921 6.5878 6.5878 6.6320 6.6320 k = 0.4875 0.3404 0.6711 ( 13986 PWs) bands (ev): -42.2491 -42.2491 -42.2480 -42.2480 -42.2209 -42.2209 -42.2194 -42.2194 -42.1589 -42.1589 -42.1572 -42.1572 -42.1336 -42.1336 -42.1328 -42.1328 -9.0390 -9.0390 -9.0363 -9.0363 -1.5866 -1.5866 -1.5098 -1.5098 0.3570 0.3570 0.5045 0.5045 1.1022 1.1022 1.2158 1.2158 1.8547 1.8547 1.9154 1.9154 5.1302 5.1302 5.7930 5.7930 6.5789 6.5789 6.6176 6.6176 k = 0.5000 0.3491 0.6605 ( 13984 PWs) bands (ev): -42.2490 -42.2490 -42.2487 -42.2487 -42.2208 -42.2208 -42.2193 -42.2193 -42.1588 -42.1588 -42.1571 -42.1571 -42.1333 -42.1333 -42.1328 -42.1328 -9.0384 -9.0384 -9.0378 -9.0378 -1.5901 -1.5901 -1.5181 -1.5181 0.3739 0.3739 0.5199 0.5199 1.1108 1.1108 1.2289 1.2289 1.8496 1.8496 1.9131 1.9131 5.1047 5.1047 5.7908 5.7908 6.5704 6.5704 6.6077 6.6077 k = 0.5000 0.3491 0.6605 ( 13984 PWs) bands (ev): -42.2490 -42.2490 -42.2487 -42.2487 -42.2208 -42.2208 -42.2193 -42.2193 -42.1588 -42.1588 -42.1571 -42.1571 -42.1333 -42.1333 -42.1328 -42.1328 -9.0384 -9.0384 -9.0378 -9.0378 -1.5901 -1.5901 -1.5181 -1.5181 0.3739 0.3739 0.5199 0.5199 1.1108 1.1108 1.2289 1.2289 1.8496 1.8496 1.9131 1.9131 5.1047 5.1047 5.7908 5.7908 6.5704 6.5704 6.6077 6.6077 k = 0.5000 0.3491 0.6416 ( 13976 PWs) bands (ev): -42.2496 -42.2496 -42.2493 -42.2493 -42.2207 -42.2207 -42.2192 -42.2192 -42.1586 -42.1586 -42.1568 -42.1568 -42.1331 -42.1331 -42.1326 -42.1326 -9.0393 -9.0393 -9.0386 -9.0386 -1.6013 -1.6013 -1.5276 -1.5276 0.4037 0.4037 0.5519 0.5519 1.1233 1.1233 1.2506 1.2506 1.8399 1.8399 1.9118 1.9118 5.0619 5.0619 5.7826 5.7826 6.5549 6.5549 6.5941 6.5941 k = 0.5000 0.3491 0.6227 ( 13972 PWs) bands (ev): -42.2502 -42.2502 -42.2499 -42.2499 -42.2206 -42.2206 -42.2190 -42.2190 -42.1584 -42.1584 -42.1565 -42.1565 -42.1329 -42.1329 -42.1323 -42.1323 -9.0402 -9.0402 -9.0395 -9.0395 -1.6121 -1.6121 -1.5375 -1.5375 0.4356 0.4356 0.5842 0.5842 1.1371 1.1371 1.2728 1.2728 1.8294 1.8294 1.9106 1.9106 5.0220 5.0220 5.7722 5.7722 6.5389 6.5389 6.5796 6.5796 k = 0.5000 0.3491 0.6039 ( 13980 PWs) bands (ev): -42.2508 -42.2508 -42.2505 -42.2505 -42.2204 -42.2204 -42.2189 -42.2189 -42.1581 -42.1581 -42.1563 -42.1563 -42.1326 -42.1326 -42.1321 -42.1321 -9.0411 -9.0411 -9.0404 -9.0404 -1.6226 -1.6226 -1.5477 -1.5477 0.4694 0.4694 0.6166 0.6166 1.1520 1.1520 1.2949 1.2949 1.8182 1.8182 1.9093 1.9093 4.9856 4.9856 5.7600 5.7600 6.5226 6.5226 6.5641 6.5641 k = 0.5000 0.3491 0.5850 ( 13972 PWs) bands (ev): -42.2514 -42.2514 -42.2512 -42.2512 -42.2203 -42.2203 -42.2187 -42.2187 -42.1579 -42.1579 -42.1560 -42.1560 -42.1324 -42.1324 -42.1318 -42.1318 -9.0421 -9.0421 -9.0414 -9.0414 -1.6325 -1.6325 -1.5579 -1.5579 0.5047 0.5047 0.6489 0.6489 1.1680 1.1680 1.3169 1.3169 1.8063 1.8063 1.9080 1.9080 4.9533 4.9533 5.7465 5.7465 6.5060 6.5060 6.5479 6.5479 k = 0.5000 0.3491 0.5661 ( 13988 PWs) bands (ev): -42.2521 -42.2521 -42.2519 -42.2519 -42.2201 -42.2201 -42.2186 -42.2186 -42.1577 -42.1577 -42.1558 -42.1558 -42.1321 -42.1321 -42.1316 -42.1316 -9.0431 -9.0431 -9.0424 -9.0424 -1.6418 -1.6418 -1.5681 -1.5681 0.5413 0.5413 0.6810 0.6810 1.1851 1.1851 1.3381 1.3381 1.7937 1.7937 1.9068 1.9068 4.9257 4.9257 5.7324 5.7324 6.4894 6.4894 6.5309 6.5309 k = 0.5000 0.3491 0.5473 ( 13982 PWs) bands (ev): -42.2528 -42.2528 -42.2526 -42.2526 -42.2199 -42.2199 -42.2184 -42.2184 -42.1574 -42.1574 -42.1556 -42.1556 -42.1318 -42.1318 -42.1313 -42.1313 -9.0442 -9.0442 -9.0434 -9.0434 -1.6506 -1.6506 -1.5782 -1.5782 0.5789 0.5789 0.7128 0.7128 1.2033 1.2033 1.3584 1.3584 1.7805 1.7805 1.9057 1.9057 4.9034 4.9034 5.7181 5.7181 6.4728 6.4728 6.5133 6.5133 k = 0.5000 0.3491 0.5284 ( 13976 PWs) bands (ev): -42.2534 -42.2534 -42.2533 -42.2533 -42.2198 -42.2198 -42.2183 -42.2183 -42.1571 -42.1571 -42.1553 -42.1553 -42.1315 -42.1315 -42.1310 -42.1310 -9.0453 -9.0453 -9.0445 -9.0445 -1.6586 -1.6586 -1.5880 -1.5880 0.6173 0.6173 0.7443 0.7443 1.2224 1.2224 1.3774 1.3774 1.7666 1.7666 1.9044 1.9044 4.8867 4.8867 5.7043 5.7043 6.4566 6.4566 6.4952 6.4952 k = 0.5000 0.3491 0.5095 ( 13966 PWs) bands (ev): -42.2541 -42.2541 -42.2540 -42.2540 -42.2196 -42.2196 -42.2181 -42.2181 -42.1568 -42.1568 -42.1551 -42.1551 -42.1312 -42.1312 -42.1308 -42.1308 -9.0464 -9.0464 -9.0457 -9.0457 -1.6660 -1.6660 -1.5975 -1.5975 0.6560 0.6560 0.7753 0.7753 1.2423 1.2423 1.3947 1.3947 1.7521 1.7521 1.9031 1.9031 4.8764 4.8764 5.6914 5.6914 6.4407 6.4407 6.4767 6.4767 k = 0.5000 0.3491 0.4906 ( 13966 PWs) bands (ev): -42.2548 -42.2548 -42.2547 -42.2547 -42.2194 -42.2194 -42.2180 -42.2180 -42.1565 -42.1565 -42.1548 -42.1548 -42.1309 -42.1309 -42.1305 -42.1305 -9.0476 -9.0476 -9.0468 -9.0468 -1.6725 -1.6725 -1.6066 -1.6066 0.6950 0.6950 0.8058 0.8058 1.2631 1.2631 1.4101 1.4101 1.7371 1.7371 1.9015 1.9015 4.8727 4.8727 5.6800 5.6800 6.4255 6.4255 6.4579 6.4579 k = 0.5000 0.3491 0.4718 ( 13964 PWs) bands (ev): -42.2555 -42.2555 -42.2554 -42.2554 -42.2192 -42.2192 -42.2179 -42.2179 -42.1563 -42.1563 -42.1546 -42.1546 -42.1306 -42.1306 -42.1302 -42.1302 -9.0487 -9.0487 -9.0480 -9.0480 -1.6784 -1.6784 -1.6152 -1.6152 0.7338 0.7338 0.8358 0.8358 1.2846 1.2846 1.4235 1.4235 1.7215 1.7215 1.8996 1.8996 4.8761 4.8761 5.6704 5.6704 6.4110 6.4110 6.4389 6.4389 k = 0.5000 0.3491 0.4529 ( 13964 PWs) bands (ev): -42.2562 -42.2562 -42.2561 -42.2561 -42.2190 -42.2190 -42.2177 -42.2177 -42.1560 -42.1560 -42.1544 -42.1544 -42.1303 -42.1303 -42.1299 -42.1299 -9.0499 -9.0499 -9.0492 -9.0492 -1.6835 -1.6835 -1.6232 -1.6232 0.7723 0.7723 0.8651 0.8651 1.3066 1.3066 1.4347 1.4347 1.7055 1.7055 1.8972 1.8972 4.8869 4.8869 5.6631 5.6631 6.3973 6.3973 6.4199 6.4199 k = 0.5000 0.3491 0.4340 ( 13952 PWs) bands (ev): -42.2569 -42.2569 -42.2569 -42.2569 -42.2187 -42.2187 -42.2176 -42.2176 -42.1557 -42.1557 -42.1542 -42.1542 -42.1300 -42.1300 -42.1296 -42.1296 -9.0511 -9.0511 -9.0504 -9.0504 -1.6878 -1.6878 -1.6307 -1.6307 0.8102 0.8102 0.8939 0.8939 1.3292 1.3292 1.4438 1.4438 1.6892 1.6892 1.8942 1.8942 4.9053 4.9053 5.6585 5.6585 6.3847 6.3847 6.4008 6.4008 k = 0.5000 0.3491 0.4152 ( 13952 PWs) bands (ev): -42.2576 -42.2576 -42.2576 -42.2576 -42.2185 -42.2185 -42.2174 -42.2174 -42.1554 -42.1554 -42.1540 -42.1540 -42.1297 -42.1297 -42.1293 -42.1293 -9.0522 -9.0522 -9.0516 -9.0516 -1.6914 -1.6914 -1.6376 -1.6376 0.8472 0.8472 0.9220 0.9220 1.3522 1.3522 1.4506 1.4506 1.6727 1.6727 1.8903 1.8903 4.9315 4.9315 5.6569 5.6569 6.3733 6.3733 6.3819 6.3819 k = 0.5000 0.3491 0.3963 ( 13960 PWs) bands (ev): -42.2583 -42.2583 -42.2583 -42.2583 -42.2183 -42.2183 -42.2173 -42.2173 -42.1551 -42.1551 -42.1538 -42.1538 -42.1294 -42.1294 -42.1291 -42.1291 -9.0534 -9.0534 -9.0528 -9.0528 -1.6943 -1.6943 -1.6438 -1.6438 0.8832 0.8832 0.9494 0.9494 1.3754 1.3754 1.4555 1.4555 1.6560 1.6560 1.8856 1.8856 4.9655 4.9655 5.6585 5.6585 6.3629 6.3629 6.3634 6.3634 k = 0.5000 0.3491 0.3774 ( 13966 PWs) bands (ev): -42.2590 -42.2590 -42.2590 -42.2590 -42.2181 -42.2181 -42.2172 -42.2172 -42.1548 -42.1548 -42.1536 -42.1536 -42.1291 -42.1291 -42.1288 -42.1288 -9.0546 -9.0546 -9.0540 -9.0540 -1.6965 -1.6965 -1.6495 -1.6495 0.9179 0.9179 0.9760 0.9760 1.3986 1.3986 1.4584 1.4584 1.6394 1.6394 1.8800 1.8800 5.0072 5.0072 5.6636 5.6636 6.3447 6.3447 6.3545 6.3545 k = 0.5000 0.3491 0.3585 ( 13966 PWs) bands (ev): -42.2596 -42.2596 -42.2596 -42.2596 -42.2179 -42.2179 -42.2171 -42.2171 -42.1546 -42.1546 -42.1534 -42.1534 -42.1288 -42.1288 -42.1285 -42.1285 -9.0557 -9.0557 -9.0551 -9.0551 -1.6980 -1.6980 -1.6545 -1.6545 0.9512 0.9512 1.0017 1.0017 1.4217 1.4217 1.4597 1.4597 1.6231 1.6231 1.8733 1.8733 5.0566 5.0566 5.6724 5.6724 6.3267 6.3267 6.3474 6.3474 k = 0.5000 0.3491 0.3397 ( 13970 PWs) bands (ev): -42.2603 -42.2603 -42.2603 -42.2603 -42.2177 -42.2177 -42.2169 -42.2169 -42.1543 -42.1543 -42.1533 -42.1533 -42.1285 -42.1285 -42.1283 -42.1283 -9.0568 -9.0568 -9.0563 -9.0563 -1.6989 -1.6989 -1.6590 -1.6590 0.9828 0.9828 1.0265 1.0265 1.4440 1.4440 1.4597 1.4598 1.6074 1.6074 1.8658 1.8658 5.1133 5.1133 5.6848 5.6848 6.3092 6.3092 6.3420 6.3420 k = 0.5000 0.3491 0.3208 ( 13974 PWs) bands (ev): -42.2609 -42.2609 -42.2609 -42.2609 -42.2175 -42.2175 -42.2168 -42.2168 -42.1540 -42.1540 -42.1531 -42.1531 -42.1282 -42.1282 -42.1280 -42.1280 -9.0579 -9.0579 -9.0574 -9.0574 -1.6992 -1.6992 -1.6629 -1.6629 1.0125 1.0125 1.0502 1.0502 1.4566 1.4566 1.4674 1.4674 1.5928 1.5928 1.8573 1.8573 5.1770 5.1770 5.7010 5.7010 6.2923 6.2923 6.3385 6.3385 k = 0.5000 0.3491 0.3019 ( 13966 PWs) bands (ev): -42.2615 -42.2615 -42.2615 -42.2615 -42.2174 -42.2174 -42.2167 -42.2167 -42.1538 -42.1538 -42.1530 -42.1530 -42.1279 -42.1279 -42.1278 -42.1278 -9.0590 -9.0590 -9.0585 -9.0585 -1.6991 -1.6991 -1.6662 -1.6662 1.0403 1.0404 1.0726 1.0726 1.4548 1.4548 1.4866 1.4866 1.5803 1.5803 1.8481 1.8481 5.2474 5.2474 5.7209 5.7209 6.2760 6.2760 6.3370 6.3370 k = 0.5000 0.3491 0.2831 ( 13964 PWs) bands (ev): -42.2621 -42.2621 -42.2620 -42.2620 -42.2172 -42.2172 -42.2166 -42.2166 -42.1536 -42.1536 -42.1528 -42.1528 -42.1277 -42.1277 -42.1275 -42.1275 -9.0600 -9.0600 -9.0596 -9.0596 -1.6984 -1.6984 -1.6689 -1.6689 1.0660 1.0661 1.0937 1.0937 1.4519 1.4519 1.5022 1.5022 1.5721 1.5721 1.8383 1.8383 5.3239 5.3239 5.7443 5.7443 6.2604 6.2604 6.3376 6.3376 k = 0.5000 0.3491 0.2642 ( 13968 PWs) bands (ev): -42.2626 -42.2626 -42.2626 -42.2626 -42.2170 -42.2170 -42.2165 -42.2165 -42.1533 -42.1533 -42.1527 -42.1527 -42.1274 -42.1274 -42.1273 -42.1273 -9.0610 -9.0610 -9.0606 -9.0606 -1.6974 -1.6974 -1.6712 -1.6712 1.0895 1.0895 1.1133 1.1133 1.4485 1.4486 1.5098 1.5098 1.5722 1.5722 1.8280 1.8280 5.4062 5.4062 5.7710 5.7710 6.2456 6.2456 6.3405 6.3405 k = 0.5000 0.3491 0.2453 ( 13960 PWs) bands (ev): -42.2631 -42.2631 -42.2631 -42.2631 -42.2168 -42.2168 -42.2164 -42.2164 -42.1531 -42.1531 -42.1526 -42.1526 -42.1272 -42.1272 -42.1271 -42.1271 -9.0619 -9.0619 -9.0616 -9.0616 -1.6960 -1.6960 -1.6731 -1.6731 1.1106 1.1106 1.1311 1.1311 1.4453 1.4453 1.5080 1.5080 1.5821 1.5821 1.8174 1.8174 5.4936 5.4936 5.8008 5.8008 6.2317 6.2317 6.3459 6.3459 k = 0.5000 0.3491 0.2264 ( 13966 PWs) bands (ev): -42.2636 -42.2636 -42.2636 -42.2636 -42.2167 -42.2167 -42.2163 -42.2163 -42.1529 -42.1529 -42.1524 -42.1524 -42.1270 -42.1270 -42.1269 -42.1269 -9.0628 -9.0628 -9.0625 -9.0625 -1.6944 -1.6944 -1.6745 -1.6745 1.1293 1.1293 1.1470 1.1470 1.4424 1.4424 1.5012 1.5013 1.5972 1.5972 1.8067 1.8067 5.5854 5.5854 5.8331 5.8331 6.2187 6.2187 6.3538 6.3538 k = 0.5000 0.3491 0.2076 ( 13960 PWs) bands (ev): -42.2641 -42.2641 -42.2640 -42.2640 -42.2165 -42.2165 -42.2162 -42.2162 -42.1527 -42.1527 -42.1523 -42.1523 -42.1268 -42.1268 -42.1267 -42.1267 -9.0636 -9.0636 -9.0634 -9.0634 -1.6926 -1.6926 -1.6756 -1.6756 1.1455 1.1455 1.1608 1.1608 1.4402 1.4402 1.4932 1.4932 1.6139 1.6139 1.7959 1.7959 5.6811 5.6811 5.8674 5.8674 6.2066 6.2066 6.3645 6.3645 k = 0.5000 0.3491 0.1887 ( 13972 PWs) bands (ev): -42.2645 -42.2645 -42.2645 -42.2645 -42.2164 -42.2164 -42.2161 -42.2161 -42.1526 -42.1526 -42.1522 -42.1522 -42.1266 -42.1266 -42.1265 -42.1265 -9.0644 -9.0644 -9.0642 -9.0642 -1.6906 -1.6906 -1.6764 -1.6764 1.1592 1.1592 1.1724 1.1724 1.4390 1.4390 1.4855 1.4855 1.6305 1.6305 1.7853 1.7853 5.7798 5.7798 5.9031 5.9031 6.1957 6.1957 6.3781 6.3781 k = 0.5000 0.3491 0.1698 ( 13980 PWs) bands (ev): -42.2649 -42.2649 -42.2649 -42.2649 -42.2163 -42.2163 -42.2161 -42.2161 -42.1524 -42.1524 -42.1521 -42.1521 -42.1264 -42.1264 -42.1264 -42.1264 -9.0651 -9.0651 -9.0649 -9.0649 -1.6886 -1.6886 -1.6770 -1.6770 1.1705 1.1705 1.1817 1.1817 1.4390 1.4390 1.4788 1.4788 1.6465 1.6465 1.7751 1.7751 5.8806 5.8806 5.9393 5.9393 6.1860 6.1860 6.3949 6.3949 k = 0.5000 0.3491 0.1510 ( 13968 PWs) bands (ev): -42.2652 -42.2652 -42.2652 -42.2652 -42.2162 -42.2162 -42.2160 -42.2160 -42.1523 -42.1523 -42.1521 -42.1521 -42.1262 -42.1262 -42.1262 -42.1262 -9.0658 -9.0658 -9.0656 -9.0656 -1.6866 -1.6866 -1.6773 -1.6773 1.1794 1.1794 1.1887 1.1887 1.4401 1.4401 1.4733 1.4734 1.6613 1.6613 1.7652 1.7652 5.9750 5.9750 5.9820 5.9820 6.1780 6.1780 6.4148 6.4148 k = 0.5000 0.3491 0.1321 ( 13966 PWs) bands (ev): -42.2655 -42.2655 -42.2655 -42.2655 -42.2161 -42.2161 -42.2159 -42.2159 -42.1522 -42.1522 -42.1520 -42.1520 -42.1261 -42.1261 -42.1261 -42.1261 -9.0664 -9.0664 -9.0662 -9.0662 -1.6846 -1.6846 -1.6774 -1.6774 1.1863 1.1863 1.1938 1.1938 1.4424 1.4424 1.4691 1.4691 1.6748 1.6748 1.7560 1.7560 6.0092 6.0092 6.0803 6.0803 6.1744 6.1744 6.4381 6.4381 k = 0.5000 0.3491 0.1132 ( 13974 PWs) bands (ev): -42.2658 -42.2658 -42.2658 -42.2658 -42.2160 -42.2160 -42.2159 -42.2159 -42.1520 -42.1520 -42.1519 -42.1519 -42.1260 -42.1260 -42.1260 -42.1260 -9.0669 -9.0669 -9.0667 -9.0667 -1.6828 -1.6828 -1.6775 -1.6775 1.1913 1.1913 1.1972 1.1972 1.4454 1.4454 1.4661 1.4661 1.6867 1.6867 1.7475 1.7475 6.0409 6.0409 6.1435 6.1435 6.2056 6.2056 6.4642 6.4642 k = 0.5000 0.3491 0.0944 ( 13982 PWs) bands (ev): -42.2660 -42.2660 -42.2660 -42.2660 -42.2159 -42.2159 -42.2158 -42.2158 -42.1520 -42.1520 -42.1519 -42.1519 -42.1259 -42.1259 -42.1259 -42.1259 -9.0673 -9.0673 -9.0672 -9.0672 -1.6812 -1.6812 -1.6774 -1.6774 1.1949 1.1949 1.1991 1.1991 1.4490 1.4490 1.4640 1.4640 1.6970 1.6970 1.7400 1.7400 6.0691 6.0691 6.1476 6.1476 6.2939 6.2939 6.4926 6.4926 k = 0.5000 0.3491 0.0755 ( 13976 PWs) bands (ev): -42.2662 -42.2662 -42.2662 -42.2662 -42.2158 -42.2158 -42.2158 -42.2158 -42.1519 -42.1519 -42.1518 -42.1518 -42.1258 -42.1258 -42.1258 -42.1258 -9.0677 -9.0677 -9.0676 -9.0676 -1.6798 -1.6798 -1.6774 -1.6774 1.1972 1.1972 1.2001 1.2002 1.4526 1.4526 1.4627 1.4628 1.7055 1.7055 1.7334 1.7334 6.0931 6.0931 6.1446 6.1446 6.3845 6.3845 6.5220 6.5220 k = 0.5000 0.3491 0.0566 ( 13992 PWs) bands (ev): -42.2664 -42.2664 -42.2663 -42.2663 -42.2158 -42.2158 -42.2158 -42.2158 -42.1518 -42.1518 -42.1518 -42.1518 -42.1258 -42.1258 -42.1257 -42.1257 -9.0680 -9.0680 -9.0679 -9.0679 -1.6786 -1.6786 -1.6773 -1.6773 1.1987 1.1987 1.2005 1.2005 1.4559 1.4560 1.4620 1.4621 1.7122 1.7122 1.7282 1.7282 6.1121 6.1121 6.1415 6.1415 6.4668 6.4668 6.5502 6.5502 k = 0.5000 0.3491 0.0377 ( 14002 PWs) bands (ev): -42.2665 -42.2665 -42.2665 -42.2665 -42.2158 -42.2158 -42.2158 -42.2158 -42.1518 -42.1518 -42.1518 -42.1518 -42.1257 -42.1257 -42.1257 -42.1257 -9.0682 -9.0682 -9.0681 -9.0681 -1.6778 -1.6778 -1.6772 -1.6772 1.1995 1.1995 1.2006 1.2006 1.4586 1.4587 1.4616 1.4617 1.7171 1.7171 1.7242 1.7242 6.1259 6.1259 6.1391 6.1391 6.5345 6.5345 6.5742 6.5742 k = 0.5000 0.3491 0.0189 ( 14002 PWs) bands (ev): -42.2665 -42.2665 -42.2665 -42.2665 -42.2157 -42.2157 -42.2157 -42.2157 -42.1518 -42.1518 -42.1518 -42.1518 -42.1257 -42.1257 -42.1257 -42.1257 -9.0683 -9.0683 -9.0682 -9.0682 -1.6773 -1.6773 -1.6771 -1.6771 1.2000 1.2000 1.2004 1.2004 1.4604 1.4604 1.4614 1.4615 1.7200 1.7200 1.7218 1.7218 6.1343 6.1343 6.1376 6.1376 6.5802 6.5802 6.5907 6.5907 k = 0.5000 0.3491-0.0000 ( 14010 PWs) bands (ev): -42.2666 -42.2666 -42.2665 -42.2665 -42.2157 -42.2157 -42.2157 -42.2157 -42.1518 -42.1518 -42.1518 -42.1518 -42.1257 -42.1257 -42.1257 -42.1257 -9.0683 -9.0683 -9.0682 -9.0682 -1.6771 -1.6771 -1.6771 -1.6771 1.2003 1.2003 1.2003 1.2003 1.4612 1.4612 1.4613 1.4613 1.7210 1.7210 1.7210 1.7210 6.1371 6.1371 6.1371 6.1371 6.5966 6.5966 6.5966 6.5966 k = 0.0000 0.0000 0.8734 ( 13990 PWs) bands (ev): -42.2455 -42.2455 -42.2455 -42.2455 -42.2209 -42.2209 -42.2209 -42.2209 -42.1593 -42.1593 -42.1593 -42.1593 -42.1343 -42.1343 -42.1343 -42.1343 -9.0334 -9.0334 -9.0333 -9.0333 -1.4821 -1.4821 -1.4821 -1.4821 0.2536 0.2536 0.2536 0.2536 1.0690 1.0690 1.0690 1.0690 1.9129 1.9129 1.9129 1.9129 5.6247 5.6247 5.6247 5.6247 6.6741 6.6741 6.6742 6.6742 k = 0.0156 0.0109 0.8734 ( 13988 PWs) bands (ev): -42.2455 -42.2455 -42.2455 -42.2455 -42.2209 -42.2209 -42.2209 -42.2209 -42.1593 -42.1593 -42.1593 -42.1593 -42.1343 -42.1343 -42.1343 -42.1343 -9.0334 -9.0334 -9.0333 -9.0333 -1.4822 -1.4822 -1.4822 -1.4822 0.2550 0.2550 0.2550 0.2550 1.0661 1.0661 1.0665 1.0665 1.9140 1.9140 1.9145 1.9145 5.6243 5.6243 5.6248 5.6248 6.6755 6.6755 6.6758 6.6758 k = 0.0312 0.0218 0.8734 ( 13992 PWs) bands (ev): -42.2455 -42.2455 -42.2455 -42.2455 -42.2209 -42.2209 -42.2209 -42.2209 -42.1592 -42.1592 -42.1592 -42.1592 -42.1343 -42.1343 -42.1343 -42.1343 -9.0334 -9.0334 -9.0333 -9.0333 -1.4826 -1.4826 -1.4825 -1.4825 0.2594 0.2594 0.2594 0.2594 1.0579 1.0580 1.0587 1.0588 1.9176 1.9176 1.9186 1.9186 5.6235 5.6235 5.6244 5.6245 6.6798 6.6798 6.6804 6.6804 k = 0.0469 0.0327 0.8734 ( 13986 PWs) bands (ev): -42.2455 -42.2455 -42.2455 -42.2455 -42.2209 -42.2209 -42.2209 -42.2209 -42.1592 -42.1592 -42.1592 -42.1592 -42.1343 -42.1343 -42.1343 -42.1343 -9.0334 -9.0334 -9.0333 -9.0333 -1.4831 -1.4831 -1.4831 -1.4831 0.2666 0.2666 0.2666 0.2667 1.0448 1.0449 1.0460 1.0461 1.9235 1.9235 1.9250 1.9250 5.6223 5.6224 5.6238 5.6238 6.6869 6.6869 6.6878 6.6879 k = 0.0625 0.0436 0.8734 ( 13956 PWs) bands (ev): -42.2454 -42.2454 -42.2454 -42.2454 -42.2210 -42.2210 -42.2210 -42.2210 -42.1592 -42.1592 -42.1592 -42.1592 -42.1344 -42.1344 -42.1344 -42.1344 -9.0334 -9.0334 -9.0333 -9.0333 -1.4839 -1.4839 -1.4838 -1.4838 0.2767 0.2767 0.2767 0.2767 1.0272 1.0272 1.0287 1.0287 1.9314 1.9314 1.9333 1.9333 5.6209 5.6209 5.6228 5.6228 6.6966 6.6966 6.6978 6.6979 k = 0.0781 0.0545 0.8734 ( 13962 PWs) bands (ev): -42.2454 -42.2454 -42.2454 -42.2454 -42.2210 -42.2210 -42.2210 -42.2210 -42.1591 -42.1591 -42.1591 -42.1591 -42.1344 -42.1344 -42.1344 -42.1344 -9.0334 -9.0334 -9.0333 -9.0333 -1.4848 -1.4848 -1.4847 -1.4847 0.2894 0.2894 0.2894 0.2895 1.0055 1.0055 1.0073 1.0074 1.9407 1.9408 1.9431 1.9431 5.6193 5.6193 5.6215 5.6216 6.7086 6.7086 6.7101 6.7102 k = 0.0938 0.0655 0.8734 ( 13964 PWs) bands (ev): -42.2454 -42.2454 -42.2454 -42.2454 -42.2211 -42.2211 -42.2211 -42.2211 -42.1590 -42.1590 -42.1590 -42.1590 -42.1344 -42.1344 -42.1344 -42.1344 -9.0334 -9.0334 -9.0333 -9.0333 -1.4858 -1.4858 -1.4857 -1.4857 0.3046 0.3047 0.3048 0.3048 0.9804 0.9804 0.9825 0.9825 1.9511 1.9511 1.9538 1.9538 5.6174 5.6175 5.6201 5.6201 6.7225 6.7226 6.7244 6.7244 k = 0.1094 0.0764 0.8734 ( 13964 PWs) bands (ev): -42.2453 -42.2453 -42.2453 -42.2453 -42.2212 -42.2212 -42.2211 -42.2211 -42.1590 -42.1590 -42.1590 -42.1590 -42.1345 -42.1345 -42.1345 -42.1345 -9.0334 -9.0334 -9.0333 -9.0333 -1.4869 -1.4869 -1.4868 -1.4868 0.3223 0.3223 0.3225 0.3225 0.9524 0.9525 0.9548 0.9549 1.9620 1.9620 1.9650 1.9650 5.6155 5.6155 5.6185 5.6185 6.7380 6.7380 6.7400 6.7400 k = 0.1250 0.0873 0.8734 ( 13970 PWs) bands (ev): -42.2453 -42.2453 -42.2453 -42.2453 -42.2212 -42.2212 -42.2212 -42.2212 -42.1589 -42.1589 -42.1589 -42.1589 -42.1345 -42.1345 -42.1345 -42.1345 -9.0334 -9.0334 -9.0333 -9.0333 -1.4881 -1.4881 -1.4879 -1.4879 0.3421 0.3421 0.3424 0.3424 0.9223 0.9224 0.9250 0.9250 1.9730 1.9730 1.9763 1.9763 5.6135 5.6136 5.6168 5.6169 6.7543 6.7543 6.7566 6.7566 k = 0.1406 0.0982 0.8734 ( 13988 PWs) bands (ev): -42.2453 -42.2453 -42.2453 -42.2453 -42.2213 -42.2213 -42.2213 -42.2213 -42.1588 -42.1588 -42.1588 -42.1588 -42.1346 -42.1346 -42.1346 -42.1346 -9.0334 -9.0334 -9.0333 -9.0333 -1.4892 -1.4892 -1.4890 -1.4890 0.3638 0.3638 0.3642 0.3642 0.8907 0.8908 0.8936 0.8937 1.9836 1.9836 1.9871 1.9871 5.6116 5.6116 5.6152 5.6152 6.7710 6.7711 6.7735 6.7735 k = 0.1562 0.1091 0.8734 ( 13986 PWs) bands (ev): -42.2452 -42.2452 -42.2452 -42.2452 -42.2214 -42.2214 -42.2214 -42.2214 -42.1588 -42.1588 -42.1588 -42.1588 -42.1346 -42.1346 -42.1346 -42.1346 -9.0334 -9.0334 -9.0333 -9.0333 -1.4903 -1.4903 -1.4901 -1.4901 0.3870 0.3870 0.3875 0.3876 0.8583 0.8583 0.8614 0.8615 1.9935 1.9935 1.9972 1.9972 5.6098 5.6098 5.6137 5.6137 6.7875 6.7875 6.7901 6.7901 k = 0.1719 0.1200 0.8734 ( 13982 PWs) bands (ev): -42.2452 -42.2452 -42.2452 -42.2452 -42.2214 -42.2214 -42.2214 -42.2214 -42.1587 -42.1587 -42.1587 -42.1587 -42.1346 -42.1346 -42.1346 -42.1346 -9.0334 -9.0334 -9.0333 -9.0333 -1.4913 -1.4913 -1.4911 -1.4911 0.4112 0.4112 0.4119 0.4119 0.8258 0.8258 0.8292 0.8293 2.0023 2.0023 2.0062 2.0062 5.6082 5.6082 5.6122 5.6123 6.8029 6.8029 6.8057 6.8057 k = 0.1875 0.1309 0.8734 ( 13982 PWs) bands (ev): -42.2452 -42.2452 -42.2452 -42.2452 -42.2215 -42.2215 -42.2215 -42.2215 -42.1587 -42.1587 -42.1586 -42.1586 -42.1347 -42.1347 -42.1347 -42.1347 -9.0334 -9.0334 -9.0333 -9.0333 -1.4922 -1.4922 -1.4920 -1.4920 0.4356 0.4356 0.4366 0.4366 0.7942 0.7942 0.7980 0.7981 2.0099 2.0099 2.0139 2.0139 5.6068 5.6068 5.6110 5.6110 6.8167 6.8167 6.8196 6.8196 k = 0.2031 0.1418 0.8734 ( 13982 PWs) bands (ev): -42.2451 -42.2451 -42.2451 -42.2451 -42.2215 -42.2215 -42.2215 -42.2215 -42.1586 -42.1586 -42.1586 -42.1586 -42.1347 -42.1347 -42.1347 -42.1347 -9.0334 -9.0334 -9.0333 -9.0333 -1.4929 -1.4929 -1.4927 -1.4927 0.4589 0.4589 0.4604 0.4604 0.7648 0.7649 0.7691 0.7692 2.0160 2.0160 2.0201 2.0201 5.6056 5.6057 5.6100 5.6100 6.8283 6.8283 6.8312 6.8313 k = 0.2188 0.1527 0.8734 ( 14000 PWs) bands (ev): -42.2451 -42.2451 -42.2451 -42.2451 -42.2216 -42.2216 -42.2216 -42.2216 -42.1586 -42.1586 -42.1586 -42.1586 -42.1347 -42.1347 -42.1347 -42.1347 -9.0334 -9.0334 -9.0333 -9.0333 -1.4934 -1.4934 -1.4932 -1.4932 0.4794 0.4794 0.4813 0.4813 0.7398 0.7399 0.7446 0.7447 2.0205 2.0205 2.0246 2.0246 5.6048 5.6048 5.6092 5.6093 6.8370 6.8370 6.8400 6.8400 k = 0.2344 0.1636 0.8734 ( 14028 PWs) bands (ev): -42.2451 -42.2451 -42.2451 -42.2451 -42.2216 -42.2216 -42.2216 -42.2216 -42.1586 -42.1586 -42.1586 -42.1586 -42.1347 -42.1347 -42.1347 -42.1347 -9.0334 -9.0334 -9.0333 -9.0333 -1.4938 -1.4938 -1.4935 -1.4935 0.4940 0.4940 0.4964 0.4964 0.7223 0.7223 0.7275 0.7276 2.0232 2.0232 2.0274 2.0274 5.6043 5.6043 5.6088 5.6088 6.8424 6.8424 6.8454 6.8455 k = 0.2500 0.1746 0.8734 ( 14024 PWs) bands (ev): -42.2451 -42.2451 -42.2451 -42.2451 -42.2216 -42.2216 -42.2216 -42.2216 -42.1586 -42.1586 -42.1586 -42.1586 -42.1347 -42.1347 -42.1347 -42.1347 -9.0334 -9.0334 -9.0333 -9.0333 -1.4939 -1.4939 -1.4936 -1.4936 0.4995 0.4995 0.5020 0.5020 0.7158 0.7159 0.7213 0.7213 2.0241 2.0241 2.0283 2.0283 5.6041 5.6041 5.6086 5.6086 6.8442 6.8442 6.8473 6.8473 Writing output data file Li4HN.save init_run : 0.19s CPU 0.34s WALL ( 1 calls) electrons : 352.48s CPU 354.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 352.48s CPU 354.87s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 314 calls) cegterg : 283.31s CPU 284.70s WALL ( 365 calls) Called by sum_band: Called by *egterg: h_psi : 281.10s CPU 282.42s WALL ( 5568 calls) s_psi : 6.07s CPU 6.12s WALL ( 5568 calls) g_psi : 0.51s CPU 0.52s WALL ( 4889 calls) cdiaghg : 27.99s CPU 28.42s WALL ( 5203 calls) cegterg:over : 9.98s CPU 9.87s WALL ( 4889 calls) cegterg:upda : 9.53s CPU 9.58s WALL ( 4889 calls) cegterg:last : 5.64s CPU 5.64s WALL ( 993 calls) cdiaghg:chol : 1.71s CPU 1.67s WALL ( 5203 calls) cdiaghg:inve : 0.87s CPU 0.91s WALL ( 5203 calls) cdiaghg:para : 1.61s CPU 1.64s WALL ( 10406 calls) Called by h_psi: h_psi:vloc : 266.41s CPU 267.63s WALL ( 5568 calls) h_psi:vnl : 14.04s CPU 14.17s WALL ( 5568 calls) add_vuspsi : 5.98s CPU 6.04s WALL ( 5568 calls) General routines calbec : 8.04s CPU 8.11s WALL ( 5568 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 253.74s CPU 254.78s WALL ( 599976 calls) davcio : 0.32s CPU 0.49s WALL ( 628 calls) Parallel routines fft_scatter : 62.97s CPU 62.72s WALL ( 599991 calls) PWSCF : 6m22.25s CPU 6m48.46s WALL This run was terminated on: 20: 6:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=