Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:47 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: ./Ba2NF.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 42 12 1699 826 132 Max 69 43 13 1703 842 135 Sum 2473 1541 455 61217 30105 4801 bravais-lattice index = 14 lattice parameter (alat) = 13.3264 a.u. unit-cell volume = 630.1614 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.326450 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.837184 celldm(5)= 0.837184 celldm(6)= 0.837184 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.837184 0.546922 0.000000 ) a(3) = ( 0.837184 0.249226 0.486837 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.530719 -0.936020 ) b(2) = ( 0.000000 1.828415 -0.936020 ) b(3) = ( 0.000000 0.000000 2.054077 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 305 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0108696 -0.0166383 -0.0101741), wk = 0.0032787 k( 3) = ( 0.0217391 -0.0332765 -0.0203483), wk = 0.0032787 k( 4) = ( 0.0326087 -0.0499148 -0.0305224), wk = 0.0032787 k( 5) = ( 0.0434783 -0.0665530 -0.0406965), wk = 0.0032787 k( 6) = ( 0.0543478 -0.0831913 -0.0508706), wk = 0.0032787 k( 7) = ( 0.0652174 -0.0998295 -0.0610448), wk = 0.0032787 k( 8) = ( 0.0760870 -0.1164678 -0.0712189), wk = 0.0032787 k( 9) = ( 0.0869565 -0.1331060 -0.0813930), wk = 0.0032787 k( 10) = ( 0.0978261 -0.1497443 -0.0915672), wk = 0.0032787 k( 11) = ( 0.1086957 -0.1663825 -0.1017413), wk = 0.0032787 k( 12) = ( 0.1195652 -0.1830208 -0.1119154), wk = 0.0032787 k( 13) = ( 0.1304348 -0.1996590 -0.1220895), wk = 0.0032787 k( 14) = ( 0.1413043 -0.2162973 -0.1322637), wk = 0.0032787 k( 15) = ( 0.1521739 -0.2329355 -0.1424378), wk = 0.0032787 k( 16) = ( 0.1630435 -0.2495738 -0.1526119), wk = 0.0032787 k( 17) = ( 0.1739130 -0.2662120 -0.1627860), wk = 0.0032787 k( 18) = ( 0.1847826 -0.2828503 -0.1729602), wk = 0.0032787 k( 19) = ( 0.1956522 -0.2994885 -0.1831343), wk = 0.0032787 k( 20) = ( 0.2065217 -0.3161268 -0.1933084), wk = 0.0032787 k( 21) = ( 0.2173913 -0.3327650 -0.2034825), wk = 0.0032787 k( 22) = ( 0.2282609 -0.3494033 -0.2136567), wk = 0.0032787 k( 23) = ( 0.2391304 -0.3660415 -0.2238308), wk = 0.0032787 k( 24) = ( 0.2500000 -0.3826798 -0.2340049), wk = 0.0032787 k( 25) = ( 0.2608696 -0.3993181 -0.2441791), wk = 0.0032787 k( 26) = ( 0.2717391 -0.4159563 -0.2543532), wk = 0.0032787 k( 27) = ( 0.2826087 -0.4325946 -0.2645273), wk = 0.0032787 k( 28) = ( 0.2934783 -0.4492328 -0.2747014), wk = 0.0032787 k( 29) = ( 0.3043478 -0.4658711 -0.2848756), wk = 0.0032787 k( 30) = ( 0.3152174 -0.4825093 -0.2950497), wk = 0.0032787 k( 31) = ( 0.3260870 -0.4991476 -0.3052238), wk = 0.0032787 k( 32) = ( 0.3369565 -0.5157858 -0.3153980), wk = 0.0032787 k( 33) = ( 0.3478261 -0.5324241 -0.3255721), wk = 0.0032787 k( 34) = ( 0.3586956 -0.5490623 -0.3357462), wk = 0.0032787 k( 35) = ( 0.3695652 -0.5657006 -0.3459203), wk = 0.0032787 k( 36) = ( 0.3804348 -0.5823388 -0.3560945), wk = 0.0032787 k( 37) = ( 0.3913044 -0.5989771 -0.3662686), wk = 0.0032787 k( 38) = ( 0.4021739 -0.6156153 -0.3764427), wk = 0.0032787 k( 39) = ( 0.4130435 -0.6322536 -0.3866168), wk = 0.0032787 k( 40) = ( 0.4239130 -0.6488918 -0.3967910), wk = 0.0032787 k( 41) = ( 0.4347826 -0.6655301 -0.4069651), wk = 0.0032787 k( 42) = ( 0.4456522 -0.6821683 -0.4171392), wk = 0.0032787 k( 43) = ( 0.4565217 -0.6988066 -0.4273134), wk = 0.0032787 k( 44) = ( 0.4673913 -0.7154449 -0.4374875), wk = 0.0032787 k( 45) = ( 0.4782609 -0.7320831 -0.4476616), wk = 0.0032787 k( 46) = ( 0.4891304 -0.7487214 -0.4578357), wk = 0.0032787 k( 47) = ( 0.5000000 -0.7653596 -0.4680099), wk = 0.0032787 k( 48) = ( 0.5000000 -0.7653596 -0.4680099), wk = 0.0032787 k( 49) = ( 0.5000000 -0.7539649 -0.4866442), wk = 0.0032787 k( 50) = ( 0.5000000 -0.7425702 -0.5052785), wk = 0.0032787 k( 51) = ( 0.5000000 -0.7311756 -0.5239128), wk = 0.0032787 k( 52) = ( 0.5000000 -0.7197809 -0.5425470), wk = 0.0032787 k( 53) = ( 0.5000000 -0.7083862 -0.5611814), wk = 0.0032787 k( 54) = ( 0.5000000 -0.6969915 -0.5798156), wk = 0.0032787 k( 55) = ( 0.5000000 -0.6855968 -0.5984499), wk = 0.0032787 k( 56) = ( 0.5000000 -0.6742021 -0.6170842), wk = 0.0032787 k( 57) = ( 0.5000000 -0.6628074 -0.6357185), wk = 0.0032787 k( 58) = ( 0.5000000 -0.6514127 -0.6543528), wk = 0.0032787 k( 59) = ( 0.5000000 -0.6400180 -0.6729871), wk = 0.0032787 k( 60) = ( 0.5000000 -0.6286234 -0.6916214), wk = 0.0032787 k( 61) = ( 0.5000000 -0.6172287 -0.7102557), wk = 0.0032787 k( 62) = ( 0.5000000 -0.6058340 -0.7288900), wk = 0.0032787 k( 63) = ( 0.5000000 -0.5944393 -0.7475243), wk = 0.0032787 k( 64) = ( 0.5000000 -0.5830446 -0.7661586), wk = 0.0032787 k( 65) = ( 0.5000000 -0.5716499 -0.7847929), wk = 0.0032787 k( 66) = ( 0.5000000 -0.5602552 -0.8034272), wk = 0.0032787 k( 67) = ( 0.5000000 -0.5488605 -0.8220615), wk = 0.0032787 k( 68) = ( 0.5000000 -0.5374658 -0.8406958), wk = 0.0032787 k( 69) = ( 0.5000000 -0.5260712 -0.8593301), wk = 0.0032787 k( 70) = ( 0.5000000 -0.5146765 -0.8779644), wk = 0.0032787 k( 71) = ( 0.5000000 -0.5032818 -0.8965987), wk = 0.0032787 k( 72) = ( 0.5000000 -0.4918871 -0.9152330), wk = 0.0032787 k( 73) = ( 0.5000000 -0.4804924 -0.9338673), wk = 0.0032787 k( 74) = ( 0.5000000 -0.4690977 -0.9525016), wk = 0.0032787 k( 75) = ( 0.5000000 -0.4577030 -0.9711359), wk = 0.0032787 k( 76) = ( 0.5000000 -0.4463084 -0.9897701), wk = 0.0032787 k( 77) = ( 0.5000000 -0.4349137 -1.0084045), wk = 0.0032787 k( 78) = ( 0.5000000 -0.4235190 -1.0270387), wk = 0.0032787 k( 79) = ( 0.8130399 -0.3303283 -0.8450007), wk = 0.0032787 k( 80) = ( 0.8066513 -0.3205492 -0.8258983), wk = 0.0032787 k( 81) = ( 0.8002628 -0.3107701 -0.8067958), wk = 0.0032787 k( 82) = ( 0.7938742 -0.3009910 -0.7876934), wk = 0.0032787 k( 83) = ( 0.7874856 -0.2912119 -0.7685909), wk = 0.0032787 k( 84) = ( 0.7810970 -0.2814328 -0.7494885), wk = 0.0032787 k( 85) = ( 0.7747085 -0.2716537 -0.7303861), wk = 0.0032787 k( 86) = ( 0.7683199 -0.2618746 -0.7112836), wk = 0.0032787 k( 87) = ( 0.7619313 -0.2520955 -0.6921812), wk = 0.0032787 k( 88) = ( 0.7555428 -0.2423164 -0.6730787), wk = 0.0032787 k( 89) = ( 0.7491542 -0.2325373 -0.6539763), wk = 0.0032787 k( 90) = ( 0.7427656 -0.2227582 -0.6348739), wk = 0.0032787 k( 91) = ( 0.7363771 -0.2129791 -0.6157714), wk = 0.0032787 k( 92) = ( 0.7299885 -0.2031999 -0.5966690), wk = 0.0032787 k( 93) = ( 0.7235999 -0.1934208 -0.5775665), wk = 0.0032787 k( 94) = ( 0.7172114 -0.1836417 -0.5584641), wk = 0.0032787 k( 95) = ( 0.7108228 -0.1738626 -0.5393616), wk = 0.0032787 k( 96) = ( 0.7044342 -0.1640835 -0.5202592), wk = 0.0032787 k( 97) = ( 0.6980456 -0.1543044 -0.5011567), wk = 0.0032787 k( 98) = ( 0.6916571 -0.1445253 -0.4820543), wk = 0.0032787 k( 99) = ( 0.6852685 -0.1347462 -0.4629518), wk = 0.0032787 k( 100) = ( 0.6788799 -0.1249671 -0.4438494), wk = 0.0032787 k( 101) = ( 0.6724914 -0.1151880 -0.4247470), wk = 0.0032787 k( 102) = ( 0.6661028 -0.1054089 -0.4056445), wk = 0.0032787 k( 103) = ( 0.6597142 -0.0956298 -0.3865421), wk = 0.0032787 k( 104) = ( 0.6533257 -0.0858507 -0.3674396), wk = 0.0032787 k( 105) = ( 0.6469371 -0.0760716 -0.3483372), wk = 0.0032787 k( 106) = ( 0.6405485 -0.0662925 -0.3292348), wk = 0.0032787 k( 107) = ( 0.6341600 -0.0565134 -0.3101323), wk = 0.0032787 k( 108) = ( 0.6277714 -0.0467342 -0.2910299), wk = 0.0032787 k( 109) = ( 0.6213828 -0.0369551 -0.2719274), wk = 0.0032787 k( 110) = ( 0.6149942 -0.0271760 -0.2528250), wk = 0.0032787 k( 111) = ( 0.6086057 -0.0173969 -0.2337225), wk = 0.0032787 k( 112) = ( 0.6022171 -0.0076178 -0.2146201), wk = 0.0032787 k( 113) = ( 0.5958285 0.0021613 -0.1955176), wk = 0.0032787 k( 114) = ( 0.5894400 0.0119404 -0.1764152), wk = 0.0032787 k( 115) = ( 0.5830514 0.0217195 -0.1573127), wk = 0.0032787 k( 116) = ( 0.5766628 0.0314986 -0.1382103), wk = 0.0032787 k( 117) = ( 0.5702743 0.0412777 -0.1191079), wk = 0.0032787 k( 118) = ( 0.5638857 0.0510568 -0.1000054), wk = 0.0032787 k( 119) = ( 0.5574971 0.0608359 -0.0809030), wk = 0.0032787 k( 120) = ( 0.5511086 0.0706150 -0.0618006), wk = 0.0032787 k( 121) = ( 0.5447200 0.0803941 -0.0426981), wk = 0.0032787 k( 122) = ( 0.5383314 0.0901732 -0.0235957), wk = 0.0032787 k( 123) = ( 0.5319428 0.0999523 -0.0044932), wk = 0.0032787 k( 124) = ( 0.5255543 0.1097314 0.0146092), wk = 0.0032787 k( 125) = ( 0.5191657 0.1195106 0.0337117), wk = 0.0032787 k( 126) = ( 0.5127771 0.1292897 0.0528141), wk = 0.0032787 k( 127) = ( 0.5063886 0.1390688 0.0719166), wk = 0.0032787 k( 128) = ( 0.5000000 0.1488479 0.0910190), wk = 0.0032787 k( 129) = ( 0.5000000 0.1488479 0.0910190), wk = 0.0032787 k( 130) = ( 0.4791667 0.1426459 0.0872266), wk = 0.0032787 k( 131) = ( 0.4583333 0.1364439 0.0834341), wk = 0.0032787 k( 132) = ( 0.4375000 0.1302419 0.0796416), wk = 0.0032787 k( 133) = ( 0.4166667 0.1240399 0.0758492), wk = 0.0032787 k( 134) = ( 0.3958333 0.1178379 0.0720567), wk = 0.0032787 k( 135) = ( 0.3750000 0.1116359 0.0682643), wk = 0.0032787 k( 136) = ( 0.3541667 0.1054339 0.0644718), wk = 0.0032787 k( 137) = ( 0.3333333 0.0992319 0.0606793), wk = 0.0032787 k( 138) = ( 0.3125000 0.0930299 0.0568869), wk = 0.0032787 k( 139) = ( 0.2916667 0.0868279 0.0530944), wk = 0.0032787 k( 140) = ( 0.2708333 0.0806259 0.0493020), wk = 0.0032787 k( 141) = ( 0.2500000 0.0744239 0.0455095), wk = 0.0032787 k( 142) = ( 0.2291667 0.0682219 0.0417170), wk = 0.0032787 k( 143) = ( 0.2083333 0.0620199 0.0379246), wk = 0.0032787 k( 144) = ( 0.1875000 0.0558180 0.0341321), wk = 0.0032787 k( 145) = ( 0.1666667 0.0496160 0.0303397), wk = 0.0032787 k( 146) = ( 0.1458333 0.0434140 0.0265472), wk = 0.0032787 k( 147) = ( 0.1250000 0.0372120 0.0227548), wk = 0.0032787 k( 148) = ( 0.1041667 0.0310100 0.0189623), wk = 0.0032787 k( 149) = ( 0.0833333 0.0248080 0.0151698), wk = 0.0032787 k( 150) = ( 0.0625000 0.0186060 0.0113774), wk = 0.0032787 k( 151) = ( 0.0416667 0.0124040 0.0075849), wk = 0.0032787 k( 152) = ( 0.0208333 0.0062020 0.0037925), wk = 0.0032787 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 155) = ( 0.0063607 -0.0097365 -0.0190192), wk = 0.0032787 k( 156) = ( 0.0127215 -0.0194730 -0.0380385), wk = 0.0032787 k( 157) = ( 0.0190822 -0.0292095 -0.0570577), wk = 0.0032787 k( 158) = ( 0.0254430 -0.0389460 -0.0760770), wk = 0.0032787 k( 159) = ( 0.0318037 -0.0486826 -0.0950962), wk = 0.0032787 k( 160) = ( 0.0381645 -0.0584191 -0.1141154), wk = 0.0032787 k( 161) = ( 0.0445252 -0.0681556 -0.1331346), wk = 0.0032787 k( 162) = ( 0.0508859 -0.0778921 -0.1521539), wk = 0.0032787 k( 163) = ( 0.0572467 -0.0876286 -0.1711731), wk = 0.0032787 k( 164) = ( 0.0636074 -0.0973651 -0.1901924), wk = 0.0032787 k( 165) = ( 0.0699682 -0.1071016 -0.2092116), wk = 0.0032787 k( 166) = ( 0.0763289 -0.1168381 -0.2282308), wk = 0.0032787 k( 167) = ( 0.0826896 -0.1265746 -0.2472501), wk = 0.0032787 k( 168) = ( 0.0890504 -0.1363111 -0.2662693), wk = 0.0032787 k( 169) = ( 0.0954111 -0.1460477 -0.2852886), wk = 0.0032787 k( 170) = ( 0.1017719 -0.1557842 -0.3043078), wk = 0.0032787 k( 171) = ( 0.1081326 -0.1655207 -0.3233270), wk = 0.0032787 k( 172) = ( 0.1144933 -0.1752572 -0.3423462), wk = 0.0032787 k( 173) = ( 0.1208541 -0.1849937 -0.3613655), wk = 0.0032787 k( 174) = ( 0.1272148 -0.1947302 -0.3803847), wk = 0.0032787 k( 175) = ( 0.1335756 -0.2044667 -0.3994040), wk = 0.0032787 k( 176) = ( 0.1399363 -0.2142032 -0.4184232), wk = 0.0032787 k( 177) = ( 0.1462971 -0.2239397 -0.4374424), wk = 0.0032787 k( 178) = ( 0.1526578 -0.2336762 -0.4564617), wk = 0.0032787 k( 179) = ( 0.1590185 -0.2434127 -0.4754809), wk = 0.0032787 k( 180) = ( 0.1653793 -0.2531492 -0.4945001), wk = 0.0032787 k( 181) = ( 0.1717400 -0.2628858 -0.5135194), wk = 0.0032787 k( 182) = ( 0.1781008 -0.2726223 -0.5325386), wk = 0.0032787 k( 183) = ( 0.1844615 -0.2823588 -0.5515578), wk = 0.0032787 k( 184) = ( 0.1908222 -0.2920953 -0.5705771), wk = 0.0032787 k( 185) = ( 0.1971830 -0.3018318 -0.5895963), wk = 0.0032787 k( 186) = ( 0.2035437 -0.3115683 -0.6086155), wk = 0.0032787 k( 187) = ( 0.2099045 -0.3213048 -0.6276348), wk = 0.0032787 k( 188) = ( 0.2162652 -0.3310413 -0.6466540), wk = 0.0032787 k( 189) = ( 0.2226260 -0.3407778 -0.6656733), wk = 0.0032787 k( 190) = ( 0.2289867 -0.3505143 -0.6846925), wk = 0.0032787 k( 191) = ( 0.2353474 -0.3602509 -0.7037117), wk = 0.0032787 k( 192) = ( 0.2417082 -0.3699874 -0.7227310), wk = 0.0032787 k( 193) = ( 0.2480689 -0.3797239 -0.7417502), wk = 0.0032787 k( 194) = ( 0.2544297 -0.3894604 -0.7607694), wk = 0.0032787 k( 195) = ( 0.2607904 -0.3991969 -0.7797887), wk = 0.0032787 k( 196) = ( 0.2671512 -0.4089334 -0.7988079), wk = 0.0032787 k( 197) = ( 0.2735119 -0.4186699 -0.8178271), wk = 0.0032787 k( 198) = ( 0.2798726 -0.4284064 -0.8368464), wk = 0.0032787 k( 199) = ( 0.2862334 -0.4381429 -0.8558656), wk = 0.0032787 k( 200) = ( 0.2925941 -0.4478794 -0.8748849), wk = 0.0032787 k( 201) = ( 0.2989549 -0.4576160 -0.8939041), wk = 0.0032787 k( 202) = ( 0.3053156 -0.4673525 -0.9129233), wk = 0.0032787 k( 203) = ( 0.3116763 -0.4770890 -0.9319426), wk = 0.0032787 k( 204) = ( 0.3180371 -0.4868255 -0.9509618), wk = 0.0032787 k( 205) = ( 0.3243978 -0.4965620 -0.9699810), wk = 0.0032787 k( 206) = ( 0.3307586 -0.5062985 -0.9890003), wk = 0.0032787 k( 207) = ( 0.3371193 -0.5160350 -1.0080195), wk = 0.0032787 k( 208) = ( 0.3434800 -0.5257715 -1.0270387), wk = 0.0032787 k( 209) = ( 0.6565199 -0.3769236 -0.9360197), wk = 0.0032787 k( 210) = ( 0.6502592 -0.3558928 -0.9360197), wk = 0.0032787 k( 211) = ( 0.6439984 -0.3348619 -0.9360197), wk = 0.0032787 k( 212) = ( 0.6377376 -0.3138311 -0.9360197), wk = 0.0032787 k( 213) = ( 0.6314768 -0.2928002 -0.9360197), wk = 0.0032787 k( 214) = ( 0.6252160 -0.2717693 -0.9360197), wk = 0.0032787 k( 215) = ( 0.6189552 -0.2507385 -0.9360197), wk = 0.0032787 k( 216) = ( 0.6126944 -0.2297076 -0.9360197), wk = 0.0032787 k( 217) = ( 0.6064336 -0.2086768 -0.9360197), wk = 0.0032787 k( 218) = ( 0.6001728 -0.1876459 -0.9360197), wk = 0.0032787 k( 219) = ( 0.5939120 -0.1666150 -0.9360197), wk = 0.0032787 k( 220) = ( 0.5876512 -0.1455842 -0.9360197), wk = 0.0032787 k( 221) = ( 0.5813904 -0.1245533 -0.9360197), wk = 0.0032787 k( 222) = ( 0.5751296 -0.1035225 -0.9360197), wk = 0.0032787 k( 223) = ( 0.5688688 -0.0824916 -0.9360197), wk = 0.0032787 k( 224) = ( 0.5626080 -0.0614607 -0.9360197), wk = 0.0032787 k( 225) = ( 0.5563472 -0.0404299 -0.9360197), wk = 0.0032787 k( 226) = ( 0.5500864 -0.0193990 -0.9360197), wk = 0.0032787 k( 227) = ( 0.5438256 0.0016318 -0.9360197), wk = 0.0032787 k( 228) = ( 0.5375648 0.0226627 -0.9360197), wk = 0.0032787 k( 229) = ( 0.5313040 0.0436936 -0.9360197), wk = 0.0032787 k( 230) = ( 0.5250432 0.0647244 -0.9360197), wk = 0.0032787 k( 231) = ( 0.5187824 0.0857553 -0.9360197), wk = 0.0032787 k( 232) = ( 0.5125216 0.1067861 -0.9360197), wk = 0.0032787 k( 233) = ( 0.5062608 0.1278170 -0.9360197), wk = 0.0032787 k( 234) = ( 0.5000000 0.1488479 -0.9360197), wk = 0.0032787 k( 235) = ( 0.5000000 0.1488479 -0.9360197), wk = 0.0032787 k( 236) = ( 0.5173911 0.1540251 -0.9259065), wk = 0.0032787 k( 237) = ( 0.5347822 0.1592024 -0.9157933), wk = 0.0032787 k( 238) = ( 0.5521733 0.1643797 -0.9056801), wk = 0.0032787 k( 239) = ( 0.5695644 0.1695569 -0.8955668), wk = 0.0032787 k( 240) = ( 0.5869555 0.1747342 -0.8854536), wk = 0.0032787 k( 241) = ( 0.6043466 0.1799114 -0.8753404), wk = 0.0032787 k( 242) = ( 0.6217377 0.1850887 -0.8652272), wk = 0.0032787 k( 243) = ( 0.6391288 0.1902659 -0.8551139), wk = 0.0032787 k( 244) = ( 0.6565199 0.1954432 -0.8450007), wk = 0.0032787 k( 245) = ( 0.6565199 0.1954432 -0.8450007), wk = 0.0032787 k( 246) = ( 0.6528799 0.1943596 -0.8232328), wk = 0.0032787 k( 247) = ( 0.6492400 0.1932760 -0.8014649), wk = 0.0032787 k( 248) = ( 0.6456000 0.1921924 -0.7796970), wk = 0.0032787 k( 249) = ( 0.6419599 0.1911088 -0.7579291), wk = 0.0032787 k( 250) = ( 0.6383200 0.1900251 -0.7361612), wk = 0.0032787 k( 251) = ( 0.6346800 0.1889415 -0.7143933), wk = 0.0032787 k( 252) = ( 0.6310400 0.1878579 -0.6926254), wk = 0.0032787 k( 253) = ( 0.6274000 0.1867743 -0.6708575), wk = 0.0032787 k( 254) = ( 0.6237600 0.1856907 -0.6490896), wk = 0.0032787 k( 255) = ( 0.6201200 0.1846071 -0.6273217), wk = 0.0032787 k( 256) = ( 0.6164800 0.1835235 -0.6055538), wk = 0.0032787 k( 257) = ( 0.6128400 0.1824399 -0.5837859), wk = 0.0032787 k( 258) = ( 0.6092000 0.1813562 -0.5620180), wk = 0.0032787 k( 259) = ( 0.6055600 0.1802726 -0.5402501), wk = 0.0032787 k( 260) = ( 0.6019200 0.1791890 -0.5184822), wk = 0.0032787 k( 261) = ( 0.5982800 0.1781054 -0.4967143), wk = 0.0032787 k( 262) = ( 0.5946400 0.1770218 -0.4749464), wk = 0.0032787 k( 263) = ( 0.5910000 0.1759382 -0.4531785), wk = 0.0032787 k( 264) = ( 0.5873600 0.1748546 -0.4314106), wk = 0.0032787 k( 265) = ( 0.5837200 0.1737710 -0.4096427), wk = 0.0032787 k( 266) = ( 0.5800800 0.1726873 -0.3878748), wk = 0.0032787 k( 267) = ( 0.5764400 0.1716037 -0.3661069), wk = 0.0032787 k( 268) = ( 0.5728000 0.1705201 -0.3443390), wk = 0.0032787 k( 269) = ( 0.5691600 0.1694365 -0.3225711), wk = 0.0032787 k( 270) = ( 0.5655200 0.1683529 -0.3008032), wk = 0.0032787 k( 271) = ( 0.5618800 0.1672693 -0.2790353), wk = 0.0032787 k( 272) = ( 0.5582400 0.1661857 -0.2572674), wk = 0.0032787 k( 273) = ( 0.5546000 0.1651021 -0.2354995), wk = 0.0032787 k( 274) = ( 0.5509600 0.1640184 -0.2137316), wk = 0.0032787 k( 275) = ( 0.5473200 0.1629348 -0.1919637), wk = 0.0032787 k( 276) = ( 0.5436800 0.1618512 -0.1701958), wk = 0.0032787 k( 277) = ( 0.5400400 0.1607676 -0.1484279), wk = 0.0032787 k( 278) = ( 0.5364000 0.1596840 -0.1266600), wk = 0.0032787 k( 279) = ( 0.5327600 0.1586004 -0.1048921), wk = 0.0032787 k( 280) = ( 0.5291200 0.1575168 -0.0831242), wk = 0.0032787 k( 281) = ( 0.5254800 0.1564332 -0.0613563), wk = 0.0032787 k( 282) = ( 0.5218400 0.1553495 -0.0395884), wk = 0.0032787 k( 283) = ( 0.5182000 0.1542659 -0.0178205), wk = 0.0032787 k( 284) = ( 0.5145600 0.1531823 0.0039474), wk = 0.0032787 k( 285) = ( 0.5109200 0.1520987 0.0257153), wk = 0.0032787 k( 286) = ( 0.5072800 0.1510151 0.0474832), wk = 0.0032787 k( 287) = ( 0.5036400 0.1499315 0.0692511), wk = 0.0032787 k( 288) = ( 0.5000000 0.1488479 0.0910190), wk = 0.0032787 k( 289) = ( 0.5000000 -0.7653596 -0.4680099), wk = 0.0032787 k( 290) = ( 0.5195650 -0.7560566 -0.4623212), wk = 0.0032787 k( 291) = ( 0.5391300 -0.7467536 -0.4566325), wk = 0.0032787 k( 292) = ( 0.5586950 -0.7374506 -0.4509438), wk = 0.0032787 k( 293) = ( 0.5782600 -0.7281476 -0.4452551), wk = 0.0032787 k( 294) = ( 0.5978250 -0.7188447 -0.4395664), wk = 0.0032787 k( 295) = ( 0.6173900 -0.7095417 -0.4338777), wk = 0.0032787 k( 296) = ( 0.6369550 -0.7002387 -0.4281891), wk = 0.0032787 k( 297) = ( 0.6565199 -0.6909357 -0.4225004), wk = 0.0032787 k( 298) = ( 0.6760849 -0.6816327 -0.4168117), wk = 0.0032787 k( 299) = ( 0.6956499 -0.6723297 -0.4111230), wk = 0.0032787 k( 300) = ( 0.7152149 -0.6630267 -0.4054343), wk = 0.0032787 k( 301) = ( 0.7347799 -0.6537237 -0.3997456), wk = 0.0032787 k( 302) = ( 0.7543449 -0.6444207 -0.3940569), wk = 0.0032787 k( 303) = ( 0.7739099 -0.6351177 -0.3883682), wk = 0.0032787 k( 304) = ( 0.7934749 -0.6258147 -0.3826795), wk = 0.0032787 k( 305) = ( 0.8130399 -0.6165117 -0.3769909), wk = 0.0032787 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0108696 0.0000000 -0.0000000), wk = 0.0032787 k( 3) = ( 0.0217391 0.0000000 -0.0000000), wk = 0.0032787 k( 4) = ( 0.0326087 0.0000000 0.0000000), wk = 0.0032787 k( 5) = ( 0.0434783 0.0000000 -0.0000000), wk = 0.0032787 k( 6) = ( 0.0543478 0.0000000 -0.0000000), wk = 0.0032787 k( 7) = ( 0.0652174 0.0000000 -0.0000000), wk = 0.0032787 k( 8) = ( 0.0760870 0.0000000 0.0000000), wk = 0.0032787 k( 9) = ( 0.0869565 0.0000000 -0.0000000), wk = 0.0032787 k( 10) = ( 0.0978261 0.0000000 0.0000000), wk = 0.0032787 k( 11) = ( 0.1086957 0.0000000 -0.0000000), wk = 0.0032787 k( 12) = ( 0.1195652 0.0000000 0.0000000), wk = 0.0032787 k( 13) = ( 0.1304348 0.0000000 -0.0000000), wk = 0.0032787 k( 14) = ( 0.1413043 0.0000000 0.0000000), wk = 0.0032787 k( 15) = ( 0.1521739 -0.0000000 0.0000000), wk = 0.0032787 k( 16) = ( 0.1630435 0.0000000 -0.0000000), wk = 0.0032787 k( 17) = ( 0.1739130 0.0000000 -0.0000000), wk = 0.0032787 k( 18) = ( 0.1847826 0.0000000 0.0000000), wk = 0.0032787 k( 19) = ( 0.1956522 0.0000000 -0.0000000), wk = 0.0032787 k( 20) = ( 0.2065217 0.0000000 0.0000000), wk = 0.0032787 k( 21) = ( 0.2173913 0.0000000 -0.0000000), wk = 0.0032787 k( 22) = ( 0.2282609 0.0000000 0.0000000), wk = 0.0032787 k( 23) = ( 0.2391304 0.0000000 0.0000000), wk = 0.0032787 k( 24) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0032787 k( 25) = ( 0.2608696 0.0000000 0.0000000), wk = 0.0032787 k( 26) = ( 0.2717391 0.0000000 0.0000000), wk = 0.0032787 k( 27) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0032787 k( 28) = ( 0.2934783 0.0000000 0.0000000), wk = 0.0032787 k( 29) = ( 0.3043478 0.0000000 -0.0000000), wk = 0.0032787 k( 30) = ( 0.3152174 0.0000000 0.0000000), wk = 0.0032787 k( 31) = ( 0.3260870 0.0000000 -0.0000000), wk = 0.0032787 k( 32) = ( 0.3369565 -0.0000000 -0.0000000), wk = 0.0032787 k( 33) = ( 0.3478261 0.0000000 -0.0000000), wk = 0.0032787 k( 34) = ( 0.3586956 0.0000000 -0.0000000), wk = 0.0032787 k( 35) = ( 0.3695652 0.0000000 0.0000000), wk = 0.0032787 k( 36) = ( 0.3804348 0.0000000 -0.0000000), wk = 0.0032787 k( 37) = ( 0.3913044 0.0000000 -0.0000000), wk = 0.0032787 k( 38) = ( 0.4021739 0.0000000 -0.0000000), wk = 0.0032787 k( 39) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0032787 k( 40) = ( 0.4239130 0.0000000 0.0000000), wk = 0.0032787 k( 41) = ( 0.4347826 0.0000000 -0.0000000), wk = 0.0032787 k( 42) = ( 0.4456522 0.0000000 0.0000000), wk = 0.0032787 k( 43) = ( 0.4565217 0.0000000 0.0000000), wk = 0.0032787 k( 44) = ( 0.4673913 0.0000000 0.0000000), wk = 0.0032787 k( 45) = ( 0.4782609 0.0000000 -0.0000000), wk = 0.0032787 k( 46) = ( 0.4891304 0.0000000 -0.0000000), wk = 0.0032787 k( 47) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032787 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032787 k( 49) = ( 0.5000000 0.0062320 -0.0062320), wk = 0.0032787 k( 50) = ( 0.5000000 0.0124640 -0.0124640), wk = 0.0032787 k( 51) = ( 0.5000000 0.0186960 -0.0186960), wk = 0.0032787 k( 52) = ( 0.5000000 0.0249280 -0.0249280), wk = 0.0032787 k( 53) = ( 0.5000000 0.0311600 -0.0311600), wk = 0.0032787 k( 54) = ( 0.5000000 0.0373920 -0.0373920), wk = 0.0032787 k( 55) = ( 0.5000000 0.0436240 -0.0436240), wk = 0.0032787 k( 56) = ( 0.5000000 0.0498560 -0.0498560), wk = 0.0032787 k( 57) = ( 0.5000000 0.0560880 -0.0560880), wk = 0.0032787 k( 58) = ( 0.5000000 0.0623200 -0.0623200), wk = 0.0032787 k( 59) = ( 0.5000000 0.0685520 -0.0685520), wk = 0.0032787 k( 60) = ( 0.5000000 0.0747840 -0.0747840), wk = 0.0032787 k( 61) = ( 0.5000000 0.0810160 -0.0810160), wk = 0.0032787 k( 62) = ( 0.5000000 0.0872481 -0.0872480), wk = 0.0032787 k( 63) = ( 0.5000000 0.0934801 -0.0934801), wk = 0.0032787 k( 64) = ( 0.5000000 0.0997121 -0.0997121), wk = 0.0032787 k( 65) = ( 0.5000000 0.1059441 -0.1059441), wk = 0.0032787 k( 66) = ( 0.5000000 0.1121761 -0.1121761), wk = 0.0032787 k( 67) = ( 0.5000000 0.1184081 -0.1184081), wk = 0.0032787 k( 68) = ( 0.5000000 0.1246401 -0.1246401), wk = 0.0032787 k( 69) = ( 0.5000000 0.1308721 -0.1308721), wk = 0.0032787 k( 70) = ( 0.5000000 0.1371041 -0.1371041), wk = 0.0032787 k( 71) = ( 0.5000000 0.1433361 -0.1433361), wk = 0.0032787 k( 72) = ( 0.5000000 0.1495681 -0.1495681), wk = 0.0032787 k( 73) = ( 0.5000000 0.1558001 -0.1558001), wk = 0.0032787 k( 74) = ( 0.5000000 0.1620321 -0.1620321), wk = 0.0032787 k( 75) = ( 0.5000000 0.1682641 -0.1682641), wk = 0.0032787 k( 76) = ( 0.5000000 0.1744961 -0.1744961), wk = 0.0032787 k( 77) = ( 0.5000000 0.1807281 -0.1807281), wk = 0.0032787 k( 78) = ( 0.5000000 0.1869601 -0.1869601), wk = 0.0032787 k( 79) = ( 0.8130399 0.5000000 0.1869601), wk = 0.0032787 k( 80) = ( 0.8066513 0.5000000 0.1933487), wk = 0.0032787 k( 81) = ( 0.8002628 0.5000000 0.1997372), wk = 0.0032787 k( 82) = ( 0.7938742 0.5000000 0.2061258), wk = 0.0032787 k( 83) = ( 0.7874856 0.5000000 0.2125144), wk = 0.0032787 k( 84) = ( 0.7810970 0.5000000 0.2189030), wk = 0.0032787 k( 85) = ( 0.7747085 0.5000000 0.2252915), wk = 0.0032787 k( 86) = ( 0.7683199 0.5000000 0.2316801), wk = 0.0032787 k( 87) = ( 0.7619313 0.5000000 0.2380687), wk = 0.0032787 k( 88) = ( 0.7555428 0.5000000 0.2444572), wk = 0.0032787 k( 89) = ( 0.7491542 0.5000000 0.2508458), wk = 0.0032787 k( 90) = ( 0.7427656 0.5000000 0.2572344), wk = 0.0032787 k( 91) = ( 0.7363771 0.5000000 0.2636229), wk = 0.0032787 k( 92) = ( 0.7299885 0.5000000 0.2700115), wk = 0.0032787 k( 93) = ( 0.7235999 0.5000000 0.2764001), wk = 0.0032787 k( 94) = ( 0.7172114 0.5000000 0.2827886), wk = 0.0032787 k( 95) = ( 0.7108228 0.5000000 0.2891772), wk = 0.0032787 k( 96) = ( 0.7044342 0.5000000 0.2955658), wk = 0.0032787 k( 97) = ( 0.6980456 0.5000000 0.3019543), wk = 0.0032787 k( 98) = ( 0.6916571 0.5000000 0.3083429), wk = 0.0032787 k( 99) = ( 0.6852685 0.5000000 0.3147315), wk = 0.0032787 k( 100) = ( 0.6788799 0.5000000 0.3211201), wk = 0.0032787 k( 101) = ( 0.6724914 0.5000000 0.3275086), wk = 0.0032787 k( 102) = ( 0.6661028 0.5000000 0.3338972), wk = 0.0032787 k( 103) = ( 0.6597142 0.5000000 0.3402858), wk = 0.0032787 k( 104) = ( 0.6533257 0.5000000 0.3466743), wk = 0.0032787 k( 105) = ( 0.6469371 0.5000000 0.3530629), wk = 0.0032787 k( 106) = ( 0.6405485 0.5000000 0.3594515), wk = 0.0032787 k( 107) = ( 0.6341600 0.5000000 0.3658400), wk = 0.0032787 k( 108) = ( 0.6277714 0.5000000 0.3722286), wk = 0.0032787 k( 109) = ( 0.6213828 0.5000000 0.3786172), wk = 0.0032787 k( 110) = ( 0.6149942 0.5000000 0.3850057), wk = 0.0032787 k( 111) = ( 0.6086057 0.5000000 0.3913943), wk = 0.0032787 k( 112) = ( 0.6022171 0.5000000 0.3977829), wk = 0.0032787 k( 113) = ( 0.5958285 0.5000000 0.4041715), wk = 0.0032787 k( 114) = ( 0.5894400 0.5000000 0.4105600), wk = 0.0032787 k( 115) = ( 0.5830514 0.5000000 0.4169486), wk = 0.0032787 k( 116) = ( 0.5766628 0.5000000 0.4233372), wk = 0.0032787 k( 117) = ( 0.5702743 0.5000000 0.4297257), wk = 0.0032787 k( 118) = ( 0.5638857 0.5000000 0.4361143), wk = 0.0032787 k( 119) = ( 0.5574971 0.5000000 0.4425029), wk = 0.0032787 k( 120) = ( 0.5511086 0.5000000 0.4488914), wk = 0.0032787 k( 121) = ( 0.5447200 0.5000000 0.4552800), wk = 0.0032787 k( 122) = ( 0.5383314 0.5000000 0.4616686), wk = 0.0032787 k( 123) = ( 0.5319428 0.5000000 0.4680571), wk = 0.0032787 k( 124) = ( 0.5255543 0.5000000 0.4744457), wk = 0.0032787 k( 125) = ( 0.5191657 0.5000000 0.4808343), wk = 0.0032787 k( 126) = ( 0.5127771 0.5000000 0.4872229), wk = 0.0032787 k( 127) = ( 0.5063886 0.5000000 0.4936114), wk = 0.0032787 k( 128) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 129) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 130) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0032787 k( 131) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0032787 k( 132) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032787 k( 133) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0032787 k( 134) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0032787 k( 135) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032787 k( 136) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0032787 k( 137) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032787 k( 138) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032787 k( 139) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0032787 k( 140) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0032787 k( 141) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032787 k( 142) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0032787 k( 143) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0032787 k( 144) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032787 k( 145) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032787 k( 146) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0032787 k( 147) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032787 k( 148) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0032787 k( 149) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0032787 k( 150) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032787 k( 151) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0032787 k( 152) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0032787 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 155) = ( 0.0063607 0.0000000 -0.0063607), wk = 0.0032787 k( 156) = ( 0.0127215 0.0000000 -0.0127215), wk = 0.0032787 k( 157) = ( 0.0190822 0.0000000 -0.0190822), wk = 0.0032787 k( 158) = ( 0.0254430 0.0000000 -0.0254430), wk = 0.0032787 k( 159) = ( 0.0318037 0.0000000 -0.0318037), wk = 0.0032787 k( 160) = ( 0.0381645 0.0000000 -0.0381645), wk = 0.0032787 k( 161) = ( 0.0445252 0.0000000 -0.0445252), wk = 0.0032787 k( 162) = ( 0.0508859 -0.0000000 -0.0508859), wk = 0.0032787 k( 163) = ( 0.0572467 0.0000000 -0.0572467), wk = 0.0032787 k( 164) = ( 0.0636074 0.0000000 -0.0636074), wk = 0.0032787 k( 165) = ( 0.0699682 0.0000000 -0.0699682), wk = 0.0032787 k( 166) = ( 0.0763289 0.0000000 -0.0763289), wk = 0.0032787 k( 167) = ( 0.0826896 0.0000000 -0.0826896), wk = 0.0032787 k( 168) = ( 0.0890504 0.0000000 -0.0890504), wk = 0.0032787 k( 169) = ( 0.0954111 0.0000000 -0.0954111), wk = 0.0032787 k( 170) = ( 0.1017719 0.0000000 -0.1017719), wk = 0.0032787 k( 171) = ( 0.1081326 0.0000000 -0.1081326), wk = 0.0032787 k( 172) = ( 0.1144933 0.0000000 -0.1144933), wk = 0.0032787 k( 173) = ( 0.1208541 0.0000000 -0.1208541), wk = 0.0032787 k( 174) = ( 0.1272148 0.0000000 -0.1272148), wk = 0.0032787 k( 175) = ( 0.1335756 0.0000000 -0.1335756), wk = 0.0032787 k( 176) = ( 0.1399363 0.0000000 -0.1399363), wk = 0.0032787 k( 177) = ( 0.1462971 0.0000000 -0.1462971), wk = 0.0032787 k( 178) = ( 0.1526578 0.0000000 -0.1526578), wk = 0.0032787 k( 179) = ( 0.1590185 0.0000000 -0.1590185), wk = 0.0032787 k( 180) = ( 0.1653793 0.0000000 -0.1653793), wk = 0.0032787 k( 181) = ( 0.1717400 -0.0000000 -0.1717400), wk = 0.0032787 k( 182) = ( 0.1781008 0.0000000 -0.1781008), wk = 0.0032787 k( 183) = ( 0.1844615 -0.0000000 -0.1844615), wk = 0.0032787 k( 184) = ( 0.1908222 0.0000000 -0.1908222), wk = 0.0032787 k( 185) = ( 0.1971830 0.0000000 -0.1971830), wk = 0.0032787 k( 186) = ( 0.2035437 0.0000000 -0.2035437), wk = 0.0032787 k( 187) = ( 0.2099045 0.0000000 -0.2099045), wk = 0.0032787 k( 188) = ( 0.2162652 0.0000000 -0.2162652), wk = 0.0032787 k( 189) = ( 0.2226260 0.0000000 -0.2226260), wk = 0.0032787 k( 190) = ( 0.2289867 0.0000000 -0.2289867), wk = 0.0032787 k( 191) = ( 0.2353474 0.0000000 -0.2353474), wk = 0.0032787 k( 192) = ( 0.2417082 0.0000000 -0.2417082), wk = 0.0032787 k( 193) = ( 0.2480689 0.0000000 -0.2480689), wk = 0.0032787 k( 194) = ( 0.2544297 0.0000000 -0.2544297), wk = 0.0032787 k( 195) = ( 0.2607904 -0.0000000 -0.2607904), wk = 0.0032787 k( 196) = ( 0.2671512 0.0000000 -0.2671512), wk = 0.0032787 k( 197) = ( 0.2735119 0.0000000 -0.2735119), wk = 0.0032787 k( 198) = ( 0.2798726 0.0000000 -0.2798726), wk = 0.0032787 k( 199) = ( 0.2862334 0.0000000 -0.2862334), wk = 0.0032787 k( 200) = ( 0.2925941 0.0000000 -0.2925941), wk = 0.0032787 k( 201) = ( 0.2989549 0.0000000 -0.2989549), wk = 0.0032787 k( 202) = ( 0.3053156 0.0000000 -0.3053156), wk = 0.0032787 k( 203) = ( 0.3116763 0.0000000 -0.3116763), wk = 0.0032787 k( 204) = ( 0.3180371 0.0000000 -0.3180371), wk = 0.0032787 k( 205) = ( 0.3243978 0.0000000 -0.3243978), wk = 0.0032787 k( 206) = ( 0.3307586 0.0000000 -0.3307586), wk = 0.0032787 k( 207) = ( 0.3371193 0.0000000 -0.3371193), wk = 0.0032787 k( 208) = ( 0.3434800 0.0000000 -0.3434800), wk = 0.0032787 k( 209) = ( 0.6565199 0.3434801 -0.0000000), wk = 0.0032787 k( 210) = ( 0.6502592 0.3497408 -0.0000000), wk = 0.0032787 k( 211) = ( 0.6439984 0.3560017 -0.0000000), wk = 0.0032787 k( 212) = ( 0.6377376 0.3622624 -0.0000000), wk = 0.0032787 k( 213) = ( 0.6314768 0.3685232 -0.0000000), wk = 0.0032787 k( 214) = ( 0.6252160 0.3747840 -0.0000000), wk = 0.0032787 k( 215) = ( 0.6189552 0.3810448 -0.0000000), wk = 0.0032787 k( 216) = ( 0.6126944 0.3873056 -0.0000000), wk = 0.0032787 k( 217) = ( 0.6064336 0.3935664 -0.0000000), wk = 0.0032787 k( 218) = ( 0.6001728 0.3998272 -0.0000000), wk = 0.0032787 k( 219) = ( 0.5939120 0.4060880 -0.0000000), wk = 0.0032787 k( 220) = ( 0.5876512 0.4123488 -0.0000000), wk = 0.0032787 k( 221) = ( 0.5813904 0.4186096 -0.0000000), wk = 0.0032787 k( 222) = ( 0.5751296 0.4248704 -0.0000000), wk = 0.0032787 k( 223) = ( 0.5688688 0.4311312 -0.0000000), wk = 0.0032787 k( 224) = ( 0.5626080 0.4373920 -0.0000000), wk = 0.0032787 k( 225) = ( 0.5563472 0.4436528 -0.0000000), wk = 0.0032787 k( 226) = ( 0.5500864 0.4499136 -0.0000000), wk = 0.0032787 k( 227) = ( 0.5438256 0.4561744 -0.0000000), wk = 0.0032787 k( 228) = ( 0.5375648 0.4624352 -0.0000000), wk = 0.0032787 k( 229) = ( 0.5313040 0.4686960 -0.0000000), wk = 0.0032787 k( 230) = ( 0.5250432 0.4749568 -0.0000000), wk = 0.0032787 k( 231) = ( 0.5187824 0.4812176 -0.0000000), wk = 0.0032787 k( 232) = ( 0.5125216 0.4874784 -0.0000000), wk = 0.0032787 k( 233) = ( 0.5062608 0.4937392 -0.0000000), wk = 0.0032787 k( 234) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032787 k( 235) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032787 k( 236) = ( 0.5173911 0.5173911 0.0207733), wk = 0.0032787 k( 237) = ( 0.5347822 0.5347822 0.0415467), wk = 0.0032787 k( 238) = ( 0.5521733 0.5521733 0.0623200), wk = 0.0032787 k( 239) = ( 0.5695644 0.5695644 0.0830934), wk = 0.0032787 k( 240) = ( 0.5869555 0.5869555 0.1038667), wk = 0.0032787 k( 241) = ( 0.6043466 0.6043466 0.1246401), wk = 0.0032787 k( 242) = ( 0.6217377 0.6217377 0.1454134), wk = 0.0032787 k( 243) = ( 0.6391288 0.6391288 0.1661868), wk = 0.0032787 k( 244) = ( 0.6565199 0.6565199 0.1869601), wk = 0.0032787 k( 245) = ( 0.6565199 0.6565199 0.1869601), wk = 0.0032787 k( 246) = ( 0.6528799 0.6528799 0.1942401), wk = 0.0032787 k( 247) = ( 0.6492400 0.6492400 0.2015201), wk = 0.0032787 k( 248) = ( 0.6456000 0.6456000 0.2088001), wk = 0.0032787 k( 249) = ( 0.6419599 0.6419599 0.2160801), wk = 0.0032787 k( 250) = ( 0.6383200 0.6383200 0.2233601), wk = 0.0032787 k( 251) = ( 0.6346800 0.6346800 0.2306401), wk = 0.0032787 k( 252) = ( 0.6310400 0.6310400 0.2379201), wk = 0.0032787 k( 253) = ( 0.6274000 0.6274000 0.2452001), wk = 0.0032787 k( 254) = ( 0.6237600 0.6237600 0.2524801), wk = 0.0032787 k( 255) = ( 0.6201200 0.6201200 0.2597601), wk = 0.0032787 k( 256) = ( 0.6164800 0.6164800 0.2670401), wk = 0.0032787 k( 257) = ( 0.6128400 0.6128400 0.2743201), wk = 0.0032787 k( 258) = ( 0.6092000 0.6092000 0.2816001), wk = 0.0032787 k( 259) = ( 0.6055600 0.6055600 0.2888801), wk = 0.0032787 k( 260) = ( 0.6019200 0.6019200 0.2961601), wk = 0.0032787 k( 261) = ( 0.5982800 0.5982800 0.3034401), wk = 0.0032787 k( 262) = ( 0.5946400 0.5946400 0.3107201), wk = 0.0032787 k( 263) = ( 0.5910000 0.5910000 0.3180001), wk = 0.0032787 k( 264) = ( 0.5873600 0.5873600 0.3252801), wk = 0.0032787 k( 265) = ( 0.5837200 0.5837200 0.3325601), wk = 0.0032787 k( 266) = ( 0.5800800 0.5800800 0.3398400), wk = 0.0032787 k( 267) = ( 0.5764400 0.5764400 0.3471201), wk = 0.0032787 k( 268) = ( 0.5728000 0.5728000 0.3544000), wk = 0.0032787 k( 269) = ( 0.5691600 0.5691600 0.3616800), wk = 0.0032787 k( 270) = ( 0.5655200 0.5655200 0.3689600), wk = 0.0032787 k( 271) = ( 0.5618800 0.5618800 0.3762400), wk = 0.0032787 k( 272) = ( 0.5582400 0.5582400 0.3835200), wk = 0.0032787 k( 273) = ( 0.5546000 0.5546000 0.3908000), wk = 0.0032787 k( 274) = ( 0.5509600 0.5509600 0.3980800), wk = 0.0032787 k( 275) = ( 0.5473200 0.5473200 0.4053600), wk = 0.0032787 k( 276) = ( 0.5436800 0.5436800 0.4126400), wk = 0.0032787 k( 277) = ( 0.5400400 0.5400400 0.4199200), wk = 0.0032787 k( 278) = ( 0.5364000 0.5364000 0.4272000), wk = 0.0032787 k( 279) = ( 0.5327600 0.5327600 0.4344800), wk = 0.0032787 k( 280) = ( 0.5291200 0.5291200 0.4417600), wk = 0.0032787 k( 281) = ( 0.5254800 0.5254800 0.4490400), wk = 0.0032787 k( 282) = ( 0.5218400 0.5218400 0.4563200), wk = 0.0032787 k( 283) = ( 0.5182000 0.5182000 0.4636000), wk = 0.0032787 k( 284) = ( 0.5145600 0.5145600 0.4708800), wk = 0.0032787 k( 285) = ( 0.5109200 0.5109200 0.4781600), wk = 0.0032787 k( 286) = ( 0.5072800 0.5072800 0.4854400), wk = 0.0032787 k( 287) = ( 0.5036400 0.5036400 0.4927200), wk = 0.0032787 k( 288) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 289) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032787 k( 290) = ( 0.5195650 0.0214675 0.0214675), wk = 0.0032787 k( 291) = ( 0.5391300 0.0429350 0.0429350), wk = 0.0032787 k( 292) = ( 0.5586950 0.0644025 0.0644025), wk = 0.0032787 k( 293) = ( 0.5782600 0.0858700 0.0858700), wk = 0.0032787 k( 294) = ( 0.5978250 0.1073375 0.1073375), wk = 0.0032787 k( 295) = ( 0.6173900 0.1288050 0.1288050), wk = 0.0032787 k( 296) = ( 0.6369550 0.1502725 0.1502725), wk = 0.0032787 k( 297) = ( 0.6565199 0.1717400 0.1717400), wk = 0.0032787 k( 298) = ( 0.6760849 0.1932075 0.1932075), wk = 0.0032787 k( 299) = ( 0.6956499 0.2146750 0.2146750), wk = 0.0032787 k( 300) = ( 0.7152149 0.2361425 0.2361425), wk = 0.0032787 k( 301) = ( 0.7347799 0.2576100 0.2576100), wk = 0.0032787 k( 302) = ( 0.7543449 0.2790775 0.2790775), wk = 0.0032787 k( 303) = ( 0.7739099 0.3005450 0.3005450), wk = 0.0032787 k( 304) = ( 0.7934749 0.3220126 0.3220126), wk = 0.0032787 k( 305) = ( 0.8130399 0.3434801 0.3434801), wk = 0.0032787 Dense grid: 61217 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 30105 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 222, 40) NL pseudopotentials 0.17 Mb ( 111, 98) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1702) G-vector shells 0.01 Mb ( 1394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 222, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 98, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Ba2NF.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 5.0 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 6.0 secs Computing kpt #: 8 total cpu time spent up to now is 6.5 secs Computing kpt #: 9 total cpu time spent up to now is 7.0 secs Computing kpt #: 10 total cpu time spent up to now is 7.4 secs Computing kpt #: 11 total cpu time spent up to now is 7.9 secs Computing kpt #: 12 total cpu time spent up to now is 8.3 secs Computing kpt #: 13 total cpu time spent up to now is 8.8 secs Computing kpt #: 14 total cpu time spent up to now is 9.2 secs Computing kpt #: 15 total cpu time spent up to now is 9.7 secs Computing kpt #: 16 total cpu time spent up to now is 10.2 secs Computing kpt #: 17 total cpu time spent up to now is 10.6 secs Computing kpt #: 18 total cpu time spent up to now is 11.1 secs Computing kpt #: 19 total cpu time spent up to now is 11.6 secs Computing kpt #: 20 total cpu time spent up to now is 12.0 secs Computing kpt #: 21 total cpu time spent up to now is 12.5 secs Computing kpt #: 22 total cpu time spent up to now is 12.9 secs Computing kpt #: 23 total cpu time spent up to now is 13.4 secs Computing kpt #: 24 total cpu time spent up to now is 13.8 secs Computing kpt #: 25 total cpu time spent up to now is 14.3 secs Computing kpt #: 26 total cpu time spent up to now is 14.7 secs Computing kpt #: 27 total cpu time spent up to now is 15.1 secs Computing kpt #: 28 total cpu time spent up to now is 15.6 secs Computing kpt #: 29 total cpu time spent up to now is 16.0 secs Computing kpt #: 30 total cpu time spent up to now is 16.4 secs Computing kpt #: 31 total cpu time spent up to now is 16.9 secs Computing kpt #: 32 total cpu time spent up to now is 17.3 secs Computing kpt #: 33 total cpu time spent up to now is 17.7 secs Computing kpt #: 34 total cpu time spent up to now is 18.1 secs Computing kpt #: 35 total cpu time spent up to now is 18.5 secs Computing kpt #: 36 total cpu time spent up to now is 18.9 secs Computing kpt #: 37 total cpu time spent up to now is 19.4 secs Computing kpt #: 38 total cpu time spent up to now is 19.8 secs Computing kpt #: 39 total cpu time spent up to now is 20.2 secs Computing kpt #: 40 total cpu time spent up to now is 20.6 secs Computing kpt #: 41 total cpu time spent up to now is 21.0 secs Computing kpt #: 42 total cpu time spent up to now is 21.4 secs Computing kpt #: 43 total cpu time spent up to now is 21.8 secs Computing kpt #: 44 total cpu time spent up to now is 22.2 secs Computing kpt #: 45 total cpu time spent up to now is 22.6 secs Computing kpt #: 46 total cpu time spent up to now is 23.0 secs Computing kpt #: 47 total cpu time spent up to now is 23.4 secs Computing kpt #: 48 total cpu time spent up to now is 23.8 secs Computing kpt #: 49 total cpu time spent up to now is 24.2 secs Computing kpt #: 50 total cpu time spent up to now is 24.6 secs Computing kpt #: 51 total cpu time spent up to now is 25.0 secs Computing kpt #: 52 total cpu time spent up to now is 25.4 secs Computing kpt #: 53 total cpu time spent up to now is 25.8 secs Computing kpt #: 54 total cpu time spent up to now is 26.2 secs Computing kpt #: 55 total cpu time spent up to now is 26.6 secs Computing kpt #: 56 total cpu time spent up to now is 27.0 secs Computing kpt #: 57 total cpu time spent up to now is 27.4 secs Computing kpt #: 58 total cpu time spent up to now is 27.8 secs Computing kpt #: 59 total cpu time spent up to now is 28.2 secs Computing kpt #: 60 total cpu time spent up to now is 28.6 secs Computing kpt #: 61 total cpu time spent up to now is 29.0 secs Computing kpt #: 62 total cpu time spent up to now is 29.4 secs Computing kpt #: 63 total cpu time spent up to now is 29.8 secs Computing kpt #: 64 total cpu time spent up to now is 30.3 secs Computing kpt #: 65 total cpu time spent up to now is 30.7 secs Computing kpt #: 66 total cpu time spent up to now is 31.1 secs Computing kpt #: 67 total cpu time spent up to now is 31.5 secs Computing kpt #: 68 total cpu time spent up to now is 31.9 secs Computing kpt #: 69 total cpu time spent up to now is 32.3 secs Computing kpt #: 70 total cpu time spent up to now is 32.7 secs Computing kpt #: 71 total cpu time spent up to now is 33.1 secs Computing kpt #: 72 total cpu time spent up to now is 33.5 secs Computing kpt #: 73 total cpu time spent up to now is 33.9 secs Computing kpt #: 74 total cpu time spent up to now is 34.3 secs Computing kpt #: 75 total cpu time spent up to now is 34.7 secs Computing kpt #: 76 total cpu time spent up to now is 35.2 secs Computing kpt #: 77 total cpu time spent up to now is 35.6 secs Computing kpt #: 78 total cpu time spent up to now is 36.0 secs Computing kpt #: 79 total cpu time spent up to now is 36.4 secs Computing kpt #: 80 total cpu time spent up to now is 36.8 secs Computing kpt #: 81 total cpu time spent up to now is 37.2 secs Computing kpt #: 82 total cpu time spent up to now is 37.6 secs Computing kpt #: 83 total cpu time spent up to now is 38.1 secs Computing kpt #: 84 total cpu time spent up to now is 38.5 secs Computing kpt #: 85 total cpu time spent up to now is 38.9 secs Computing kpt #: 86 total cpu time spent up to now is 39.3 secs Computing kpt #: 87 total cpu time spent up to now is 39.8 secs Computing kpt #: 88 total cpu time spent up to now is 40.2 secs Computing kpt #: 89 total cpu time spent up to now is 40.6 secs Computing kpt #: 90 total cpu time spent up to now is 41.0 secs Computing kpt #: 91 total cpu time spent up to now is 41.5 secs Computing kpt #: 92 total cpu time spent up to now is 41.9 secs Computing kpt #: 93 total cpu time spent up to now is 42.3 secs Computing kpt #: 94 total cpu time spent up to now is 42.8 secs Computing kpt #: 95 total cpu time spent up to now is 43.2 secs Computing kpt #: 96 total cpu time spent up to now is 43.7 secs Computing kpt #: 97 total cpu time spent up to now is 44.1 secs Computing kpt #: 98 total cpu time spent up to now is 44.5 secs Computing kpt #: 99 total cpu time spent up to now is 45.0 secs Computing kpt #: 100 total cpu time spent up to now is 45.4 secs Computing kpt #: 101 total cpu time spent up to now is 45.8 secs Computing kpt #: 102 total cpu time spent up to now is 46.3 secs Computing kpt #: 103 total cpu time spent up to now is 46.7 secs Computing kpt #: 104 total cpu time spent up to now is 47.2 secs Computing kpt #: 105 total cpu time spent up to now is 47.6 secs Computing kpt #: 106 total cpu time spent up to now is 48.0 secs Computing kpt #: 107 total cpu time spent up to now is 48.5 secs Computing kpt #: 108 total cpu time spent up to now is 48.9 secs Computing kpt #: 109 total cpu time spent up to now is 49.4 secs Computing kpt #: 110 total cpu time spent up to now is 49.8 secs Computing kpt #: 111 total cpu time spent up to now is 50.2 secs Computing kpt #: 112 total cpu time spent up to now is 50.7 secs Computing kpt #: 113 total cpu time spent up to now is 51.1 secs Computing kpt #: 114 total cpu time spent up to now is 51.6 secs Computing kpt #: 115 total cpu time spent up to now is 52.0 secs Computing kpt #: 116 total cpu time spent up to now is 52.5 secs Computing kpt #: 117 total cpu time spent up to now is 53.0 secs Computing kpt #: 118 total cpu time spent up to now is 53.4 secs Computing kpt #: 119 total cpu time spent up to now is 53.9 secs Computing kpt #: 120 total cpu time spent up to now is 54.4 secs Computing kpt #: 121 total cpu time spent up to now is 54.8 secs Computing kpt #: 122 total cpu time spent up to now is 55.3 secs Computing kpt #: 123 total cpu time spent up to now is 55.8 secs Computing kpt #: 124 total cpu time spent up to now is 56.2 secs Computing kpt #: 125 total cpu time spent up to now is 56.8 secs Computing kpt #: 126 total cpu time spent up to now is 57.2 secs Computing kpt #: 127 total cpu time spent up to now is 57.7 secs Computing kpt #: 128 total cpu time spent up to now is 58.2 secs Computing kpt #: 129 total cpu time spent up to now is 58.8 secs Computing kpt #: 130 total cpu time spent up to now is 59.2 secs Computing kpt #: 131 total cpu time spent up to now is 59.7 secs Computing kpt #: 132 total cpu time spent up to now is 60.2 secs Computing kpt #: 133 total cpu time spent up to now is 60.8 secs Computing kpt #: 134 total cpu time spent up to now is 61.2 secs Computing kpt #: 135 total cpu time spent up to now is 61.7 secs Computing kpt #: 136 total cpu time spent up to now is 62.1 secs Computing kpt #: 137 total cpu time spent up to now is 62.6 secs Computing kpt #: 138 total cpu time spent up to now is 63.0 secs Computing kpt #: 139 total cpu time spent up to now is 63.5 secs Computing kpt #: 140 total cpu time spent up to now is 63.9 secs Computing kpt #: 141 total cpu time spent up to now is 64.4 secs Computing kpt #: 142 total cpu time spent up to now is 64.9 secs Computing kpt #: 143 total cpu time spent up to now is 65.3 secs Computing kpt #: 144 total cpu time spent up to now is 65.8 secs Computing kpt #: 145 total cpu time spent up to now is 66.2 secs Computing kpt #: 146 total cpu time spent up to now is 66.7 secs Computing kpt #: 147 total cpu time spent up to now is 67.1 secs Computing kpt #: 148 total cpu time spent up to now is 67.6 secs Computing kpt #: 149 total cpu time spent up to now is 68.1 secs Computing kpt #: 150 total cpu time spent up to now is 68.6 secs Computing kpt #: 151 total cpu time spent up to now is 69.1 secs Computing kpt #: 152 total cpu time spent up to now is 69.6 secs Computing kpt #: 153 total cpu time spent up to now is 70.1 secs Computing kpt #: 154 total cpu time spent up to now is 70.6 secs Computing kpt #: 155 total cpu time spent up to now is 71.2 secs Computing kpt #: 156 total cpu time spent up to now is 71.6 secs Computing kpt #: 157 total cpu time spent up to now is 72.1 secs Computing kpt #: 158 total cpu time spent up to now is 72.6 secs Computing kpt #: 159 total cpu time spent up to now is 73.2 secs Computing kpt #: 160 total cpu time spent up to now is 73.7 secs Computing kpt #: 161 total cpu time spent up to now is 74.2 secs Computing kpt #: 162 total cpu time spent up to now is 74.6 secs Computing kpt #: 163 total cpu time spent up to now is 75.1 secs Computing kpt #: 164 total cpu time spent up to now is 75.5 secs Computing kpt #: 165 total cpu time spent up to now is 76.0 secs Computing kpt #: 166 total cpu time spent up to now is 76.5 secs Computing kpt #: 167 total cpu time spent up to now is 76.9 secs Computing kpt #: 168 total cpu time spent up to now is 77.4 secs Computing kpt #: 169 total cpu time spent up to now is 77.8 secs Computing kpt #: 170 total cpu time spent up to now is 78.3 secs Computing kpt #: 171 total cpu time spent up to now is 78.8 secs Computing kpt #: 172 total cpu time spent up to now is 79.2 secs Computing kpt #: 173 total cpu time spent up to now is 79.7 secs Computing kpt #: 174 total cpu time spent up to now is 80.2 secs Computing kpt #: 175 total cpu time spent up to now is 80.6 secs Computing kpt #: 176 total cpu time spent up to now is 81.1 secs Computing kpt #: 177 total cpu time spent up to now is 81.5 secs Computing kpt #: 178 total cpu time spent up to now is 82.0 secs Computing kpt #: 179 total cpu time spent up to now is 82.4 secs Computing kpt #: 180 total cpu time spent up to now is 82.9 secs Computing kpt #: 181 total cpu time spent up to now is 83.3 secs Computing kpt #: 182 total cpu time spent up to now is 83.8 secs Computing kpt #: 183 total cpu time spent up to now is 84.2 secs Computing kpt #: 184 total cpu time spent up to now is 84.6 secs Computing kpt #: 185 total cpu time spent up to now is 85.0 secs Computing kpt #: 186 total cpu time spent up to now is 85.5 secs Computing kpt #: 187 total cpu time spent up to now is 85.9 secs Computing kpt #: 188 total cpu time spent up to now is 86.3 secs Computing kpt #: 189 total cpu time spent up to now is 86.7 secs Computing kpt #: 190 total cpu time spent up to now is 87.1 secs Computing kpt #: 191 total cpu time spent up to now is 87.6 secs Computing kpt #: 192 total cpu time spent up to now is 88.0 secs Computing kpt #: 193 total cpu time spent up to now is 88.4 secs Computing kpt #: 194 total cpu time spent up to now is 88.8 secs Computing kpt #: 195 total cpu time spent up to now is 89.2 secs Computing kpt #: 196 total cpu time spent up to now is 89.6 secs Computing kpt #: 197 total cpu time spent up to now is 90.1 secs Computing kpt #: 198 total cpu time spent up to now is 90.5 secs Computing kpt #: 199 total cpu time spent up to now is 90.9 secs Computing kpt #: 200 total cpu time spent up to now is 91.3 secs Computing kpt #: 201 total cpu time spent up to now is 91.7 secs Computing kpt #: 202 total cpu time spent up to now is 92.1 secs Computing kpt #: 203 total cpu time spent up to now is 92.5 secs Computing kpt #: 204 total cpu time spent up to now is 92.9 secs Computing kpt #: 205 total cpu time spent up to now is 93.4 secs Computing kpt #: 206 total cpu time spent up to now is 93.8 secs Computing kpt #: 207 total cpu time spent up to now is 94.2 secs Computing kpt #: 208 total cpu time spent up to now is 94.6 secs Computing kpt #: 209 total cpu time spent up to now is 95.0 secs Computing kpt #: 210 total cpu time spent up to now is 95.4 secs Computing kpt #: 211 total cpu time spent up to now is 95.8 secs Computing kpt #: 212 total cpu time spent up to now is 96.2 secs Computing kpt #: 213 total cpu time spent up to now is 96.7 secs Computing kpt #: 214 total cpu time spent up to now is 97.1 secs Computing kpt #: 215 total cpu time spent up to now is 97.5 secs Computing kpt #: 216 total cpu time spent up to now is 98.0 secs Computing kpt #: 217 total cpu time spent up to now is 98.4 secs Computing kpt #: 218 total cpu time spent up to now is 98.9 secs Computing kpt #: 219 total cpu time spent up to now is 99.3 secs Computing kpt #: 220 total cpu time spent up to now is 99.8 secs Computing kpt #: 221 total cpu time spent up to now is 100.2 secs Computing kpt #: 222 total cpu time spent up to now is 100.7 secs Computing kpt #: 223 total cpu time spent up to now is 101.2 secs Computing kpt #: 224 total cpu time spent up to now is 101.6 secs Computing kpt #: 225 total cpu time spent up to now is 102.1 secs Computing kpt #: 226 total cpu time spent up to now is 102.6 secs Computing kpt #: 227 total cpu time spent up to now is 103.0 secs Computing kpt #: 228 total cpu time spent up to now is 103.5 secs Computing kpt #: 229 total cpu time spent up to now is 104.0 secs Computing kpt #: 230 total cpu time spent up to now is 104.4 secs Computing kpt #: 231 total cpu time spent up to now is 104.9 secs Computing kpt #: 232 total cpu time spent up to now is 105.3 secs Computing kpt #: 233 total cpu time spent up to now is 105.8 secs Computing kpt #: 234 total cpu time spent up to now is 106.2 secs Computing kpt #: 235 total cpu time spent up to now is 106.6 secs Computing kpt #: 236 total cpu time spent up to now is 107.1 secs Computing kpt #: 237 total cpu time spent up to now is 107.5 secs Computing kpt #: 238 total cpu time spent up to now is 108.0 secs Computing kpt #: 239 total cpu time spent up to now is 108.4 secs Computing kpt #: 240 total cpu time spent up to now is 108.8 secs Computing kpt #: 241 total cpu time spent up to now is 109.2 secs Computing kpt #: 242 total cpu time spent up to now is 109.7 secs Computing kpt #: 243 total cpu time spent up to now is 110.1 secs Computing kpt #: 244 total cpu time spent up to now is 110.5 secs Computing kpt #: 245 total cpu time spent up to now is 110.9 secs Computing kpt #: 246 total cpu time spent up to now is 111.4 secs Computing kpt #: 247 total cpu time spent up to now is 111.8 secs Computing kpt #: 248 total cpu time spent up to now is 112.2 secs Computing kpt #: 249 total cpu time spent up to now is 112.6 secs Computing kpt #: 250 total cpu time spent up to now is 113.0 secs Computing kpt #: 251 total cpu time spent up to now is 113.5 secs Computing kpt #: 252 total cpu time spent up to now is 113.9 secs Computing kpt #: 253 total cpu time spent up to now is 114.3 secs Computing kpt #: 254 total cpu time spent up to now is 114.8 secs Computing kpt #: 255 total cpu time spent up to now is 115.2 secs Computing kpt #: 256 total cpu time spent up to now is 115.6 secs Computing kpt #: 257 total cpu time spent up to now is 116.1 secs Computing kpt #: 258 total cpu time spent up to now is 116.5 secs Computing kpt #: 259 total cpu time spent up to now is 116.9 secs Computing kpt #: 260 total cpu time spent up to now is 117.4 secs Computing kpt #: 261 total cpu time spent up to now is 117.8 secs Computing kpt #: 262 total cpu time spent up to now is 118.2 secs Computing kpt #: 263 total cpu time spent up to now is 118.7 secs Computing kpt #: 264 total cpu time spent up to now is 119.2 secs Computing kpt #: 265 total cpu time spent up to now is 119.8 secs Computing kpt #: 266 total cpu time spent up to now is 120.4 secs Computing kpt #: 267 total cpu time spent up to now is 120.9 secs Computing kpt #: 268 total cpu time spent up to now is 121.4 secs Computing kpt #: 269 total cpu time spent up to now is 121.8 secs Computing kpt #: 270 total cpu time spent up to now is 122.2 secs Computing kpt #: 271 total cpu time spent up to now is 122.7 secs Computing kpt #: 272 total cpu time spent up to now is 123.1 secs Computing kpt #: 273 total cpu time spent up to now is 123.5 secs Computing kpt #: 274 total cpu time spent up to now is 124.0 secs Computing kpt #: 275 total cpu time spent up to now is 124.4 secs Computing kpt #: 276 total cpu time spent up to now is 124.9 secs Computing kpt #: 277 total cpu time spent up to now is 125.3 secs Computing kpt #: 278 total cpu time spent up to now is 125.8 secs Computing kpt #: 279 total cpu time spent up to now is 126.2 secs Computing kpt #: 280 total cpu time spent up to now is 126.7 secs Computing kpt #: 281 total cpu time spent up to now is 127.2 secs Computing kpt #: 282 total cpu time spent up to now is 127.7 secs Computing kpt #: 283 total cpu time spent up to now is 128.2 secs Computing kpt #: 284 total cpu time spent up to now is 128.6 secs Computing kpt #: 285 total cpu time spent up to now is 129.1 secs Computing kpt #: 286 total cpu time spent up to now is 129.6 secs Computing kpt #: 287 total cpu time spent up to now is 130.1 secs Computing kpt #: 288 total cpu time spent up to now is 130.6 secs Computing kpt #: 289 total cpu time spent up to now is 131.0 secs Computing kpt #: 290 total cpu time spent up to now is 131.4 secs Computing kpt #: 291 total cpu time spent up to now is 131.8 secs Computing kpt #: 292 total cpu time spent up to now is 132.2 secs Computing kpt #: 293 total cpu time spent up to now is 132.6 secs Computing kpt #: 294 total cpu time spent up to now is 133.0 secs Computing kpt #: 295 total cpu time spent up to now is 133.4 secs Computing kpt #: 296 total cpu time spent up to now is 133.8 secs Computing kpt #: 297 total cpu time spent up to now is 134.2 secs Computing kpt #: 298 total cpu time spent up to now is 134.6 secs Computing kpt #: 299 total cpu time spent up to now is 135.0 secs Computing kpt #: 300 total cpu time spent up to now is 135.4 secs Computing kpt #: 301 total cpu time spent up to now is 135.8 secs Computing kpt #: 302 total cpu time spent up to now is 136.3 secs Computing kpt #: 303 total cpu time spent up to now is 136.7 secs Computing kpt #: 304 total cpu time spent up to now is 137.1 secs Computing kpt #: 305 total cpu time spent up to now is 137.5 secs ethr = 3.13E-08, avg # of iterations = 17.4 total cpu time spent up to now is 137.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3779 PWs) bands (ev): -18.2547 -18.2547 -18.0501 -18.0501 -14.9534 -14.9534 -5.0551 -5.0551 -4.4021 -4.4021 -3.3565 -3.3565 -2.3775 -2.3775 -2.3147 -2.3147 -2.2819 -2.2819 -0.9571 -0.9571 3.2819 3.2819 3.3702 3.3702 3.3985 3.3985 7.8060 7.8060 8.5750 8.5750 8.5933 8.5933 10.4755 10.4755 12.1110 12.1110 12.2472 12.2472 12.3175 12.3175 k = 0.0109-0.0166-0.0102 ( 3782 PWs) bands (ev): -18.2545 -18.2545 -18.0501 -18.0501 -14.9535 -14.9535 -5.0551 -5.0551 -4.4026 -4.4026 -3.3569 -3.3569 -2.3785 -2.3785 -2.3151 -2.3151 -2.2829 -2.2829 -0.9567 -0.9567 3.2823 3.2823 3.3704 3.3704 3.3986 3.3986 7.8070 7.8070 8.5738 8.5738 8.5922 8.5922 10.4805 10.4805 12.1126 12.1126 12.2465 12.2465 12.3171 12.3171 k = 0.0217-0.0333-0.0203 ( 3784 PWs) bands (ev): -18.2538 -18.2538 -18.0498 -18.0498 -14.9536 -14.9536 -5.0551 -5.0551 -4.4041 -4.4041 -3.3581 -3.3581 -2.3817 -2.3817 -2.3162 -2.3162 -2.2858 -2.2858 -0.9554 -0.9554 3.2835 3.2835 3.3710 3.3710 3.3990 3.3990 7.8102 7.8102 8.5694 8.5694 8.5900 8.5900 10.4952 10.4952 12.1172 12.1172 12.2432 12.2432 12.3176 12.3176 k = 0.0326-0.0499-0.0305 ( 3784 PWs) bands (ev): -18.2528 -18.2528 -18.0494 -18.0494 -14.9539 -14.9539 -5.0552 -5.0552 -4.4065 -4.4065 -3.3600 -3.3600 -2.3870 -2.3870 -2.3184 -2.3184 -2.2905 -2.2905 -0.9533 -0.9533 3.2854 3.2854 3.3720 3.3720 3.3997 3.3997 7.8153 7.8153 8.5600 8.5600 8.5889 8.5889 10.5192 10.5192 12.1237 12.1237 12.2350 12.2350 12.3227 12.3227 k = 0.0435-0.0666-0.0407 ( 3787 PWs) bands (ev): -18.2513 -18.2513 -18.0489 -18.0489 -14.9543 -14.9543 -5.0552 -5.0552 -4.4098 -4.4098 -3.3627 -3.3627 -2.3943 -2.3943 -2.3222 -2.3222 -2.2962 -2.2962 -0.9504 -0.9504 3.2880 3.2880 3.3734 3.3734 3.4006 3.4006 7.8226 7.8226 8.5457 8.5457 8.5893 8.5893 10.5519 10.5519 12.1293 12.1293 12.2229 12.2229 12.3347 12.3347 k = 0.0543-0.0832-0.0509 ( 3783 PWs) bands (ev): -18.2494 -18.2494 -18.0482 -18.0482 -14.9548 -14.9548 -5.0553 -5.0553 -4.4142 -4.4142 -3.3661 -3.3661 -2.4035 -2.4035 -2.3283 -2.3283 -2.3021 -2.3021 -0.9467 -0.9467 3.2912 3.2912 3.3752 3.3752 3.4017 3.4017 7.8320 7.8320 8.5277 8.5277 8.5907 8.5907 10.5923 10.5923 12.1267 12.1267 12.2150 12.2150 12.3537 12.3537 k = 0.0652-0.0998-0.0610 ( 3781 PWs) bands (ev): -18.2471 -18.2471 -18.0474 -18.0474 -14.9554 -14.9554 -5.0554 -5.0554 -4.4194 -4.4194 -3.3702 -3.3702 -2.4146 -2.4146 -2.3374 -2.3374 -2.3074 -2.3074 -0.9423 -0.9423 3.2948 3.2948 3.3773 3.3773 3.4029 3.4029 7.8434 7.8434 8.5073 8.5073 8.5929 8.5929 10.6394 10.6394 12.1077 12.1077 12.2209 12.2209 12.3788 12.3788 k = 0.0761-0.1165-0.0712 ( 3777 PWs) bands (ev): -18.2444 -18.2444 -18.0465 -18.0465 -14.9561 -14.9561 -5.0555 -5.0555 -4.4257 -4.4257 -3.3750 -3.3750 -2.4276 -2.4276 -2.3494 -2.3494 -2.3122 -2.3122 -0.9373 -0.9373 3.2988 3.2988 3.3796 3.3796 3.4043 3.4043 7.8568 7.8568 8.4853 8.4853 8.5956 8.5956 10.6922 10.6922 12.0748 12.0748 12.2393 12.2393 12.4094 12.4094 k = 0.0870-0.1331-0.0814 ( 3772 PWs) bands (ev): -18.2413 -18.2413 -18.0454 -18.0454 -14.9570 -14.9570 -5.0556 -5.0556 -4.4329 -4.4329 -3.3804 -3.3804 -2.4425 -2.4425 -2.3636 -2.3636 -2.3166 -2.3166 -0.9316 -0.9316 3.3031 3.3031 3.3822 3.3822 3.4058 3.4058 7.8723 7.8723 8.4627 8.4627 8.5988 8.5988 10.7497 10.7497 12.0337 12.0337 12.2653 12.2653 12.4450 12.4450 k = 0.0978-0.1497-0.0916 ( 3768 PWs) bands (ev): -18.2379 -18.2379 -18.0441 -18.0441 -14.9579 -14.9579 -5.0557 -5.0557 -4.4410 -4.4410 -3.3864 -3.3864 -2.4593 -2.4593 -2.3793 -2.3793 -2.3211 -2.3211 -0.9255 -0.9255 3.3075 3.3075 3.3850 3.3850 3.4072 3.4072 7.8896 7.8896 8.4402 8.4402 8.6024 8.6024 10.8108 10.8108 11.9879 11.9879 12.2962 12.2962 12.4854 12.4854 k = 0.1087-0.1664-0.1017 ( 3767 PWs) bands (ev): -18.2341 -18.2341 -18.0428 -18.0428 -14.9589 -14.9589 -5.0559 -5.0559 -4.4501 -4.4501 -3.3929 -3.3929 -2.4780 -2.4780 -2.3961 -2.3961 -2.3259 -2.3259 -0.9190 -0.9190 3.3120 3.3120 3.3879 3.3879 3.4085 3.4085 7.9088 7.9088 8.4185 8.4185 8.6064 8.6064 10.8745 10.8745 11.9388 11.9388 12.3306 12.3306 12.5301 12.5301 k = 0.1196-0.1830-0.1119 ( 3763 PWs) bands (ev): -18.2299 -18.2299 -18.0414 -18.0414 -14.9600 -14.9600 -5.0561 -5.0561 -4.4601 -4.4601 -3.3999 -3.3999 -2.4987 -2.4987 -2.4135 -2.4135 -2.3310 -2.3310 -0.9123 -0.9123 3.3166 3.3166 3.3908 3.3908 3.4098 3.4098 7.9297 7.9297 8.3982 8.3982 8.6106 8.6106 10.9399 10.9399 11.8878 11.8878 12.3671 12.3671 12.5777 12.5777 k = 0.1304-0.1997-0.1221 ( 3764 PWs) bands (ev): -18.2254 -18.2254 -18.0398 -18.0398 -14.9612 -14.9612 -5.0563 -5.0563 -4.4710 -4.4710 -3.4073 -3.4073 -2.5211 -2.5211 -2.4312 -2.4312 -2.3365 -2.3365 -0.9054 -0.9054 3.3211 3.3211 3.3937 3.3937 3.4109 3.4109 7.9519 7.9519 8.3800 8.3800 8.6152 8.6152 11.0060 11.0060 11.8354 11.8354 12.4038 12.4038 12.6201 12.6201 k = 0.1413-0.2163-0.1323 ( 3767 PWs) bands (ev): -18.2205 -18.2205 -18.0382 -18.0382 -14.9626 -14.9626 -5.0565 -5.0565 -4.4829 -4.4829 -3.4150 -3.4150 -2.5451 -2.5451 -2.4491 -2.4491 -2.3424 -2.3424 -0.8985 -0.8985 3.3254 3.3254 3.3963 3.3963 3.4120 3.4120 7.9751 7.9751 8.3643 8.3643 8.6200 8.6200 11.0719 11.0719 11.7825 11.7825 12.4378 12.4378 12.6357 12.6357 k = 0.1522-0.2329-0.1424 ( 3763 PWs) bands (ev): -18.2154 -18.2154 -18.0364 -18.0364 -14.9639 -14.9639 -5.0567 -5.0567 -4.4955 -4.4955 -3.4231 -3.4231 -2.5705 -2.5705 -2.4668 -2.4668 -2.3488 -2.3488 -0.8918 -0.8918 3.3297 3.3297 3.3983 3.3983 3.4133 3.4133 7.9990 7.9990 8.3516 8.3516 8.6251 8.6251 11.1369 11.1369 11.7295 11.7295 12.4649 12.4649 12.6502 12.6502 k = 0.1630-0.2496-0.1526 ( 3769 PWs) bands (ev): -18.2100 -18.2100 -18.0347 -18.0347 -14.9654 -14.9654 -5.0570 -5.0570 -4.5090 -4.5090 -3.4313 -3.4313 -2.5970 -2.5970 -2.4845 -2.4845 -2.3556 -2.3556 -0.8854 -0.8854 3.3338 3.3338 3.3996 3.3996 3.4150 3.4150 8.0228 8.0228 8.3424 8.3424 8.6303 8.6303 11.1998 11.1998 11.6770 11.6770 12.4820 12.4820 12.6766 12.6766 k = 0.1739-0.2662-0.1628 ( 3768 PWs) bands (ev): -18.2043 -18.2043 -18.0328 -18.0328 -14.9670 -14.9670 -5.0574 -5.0574 -4.5233 -4.5233 -3.4398 -3.4398 -2.6243 -2.6243 -2.5019 -2.5019 -2.3629 -2.3629 -0.8795 -0.8795 3.3378 3.3378 3.4000 3.4000 3.4173 3.4173 8.0457 8.0457 8.3375 8.3375 8.6356 8.6356 11.2598 11.2598 11.6256 11.6256 12.4902 12.4902 12.7147 12.7147 k = 0.1848-0.2829-0.1730 ( 3768 PWs) bands (ev): -18.1984 -18.1984 -18.0309 -18.0309 -14.9686 -14.9686 -5.0578 -5.0578 -4.5383 -4.5383 -3.4483 -3.4483 -2.6521 -2.6521 -2.5191 -2.5191 -2.3705 -2.3705 -0.8741 -0.8741 3.3415 3.3415 3.3996 3.3996 3.4201 3.4201 8.0668 8.0668 8.3374 8.3374 8.6411 8.6411 11.3154 11.3154 11.5763 11.5763 12.4931 12.4931 12.7599 12.7599 k = 0.1957-0.2995-0.1831 ( 3763 PWs) bands (ev): -18.1922 -18.1922 -18.0290 -18.0290 -14.9703 -14.9703 -5.0584 -5.0584 -4.5540 -4.5540 -3.4568 -3.4568 -2.6801 -2.6801 -2.5361 -2.5361 -2.3786 -2.3786 -0.8694 -0.8694 3.3449 3.3449 3.3986 3.3986 3.4233 3.4233 8.0851 8.0851 8.3426 8.3426 8.6466 8.6466 11.3636 11.3636 11.5315 11.5315 12.4937 12.4937 12.8074 12.8074 k = 0.2065-0.3161-0.1933 ( 3755 PWs) bands (ev): -18.1859 -18.1859 -18.0270 -18.0270 -14.9720 -14.9720 -5.0591 -5.0591 -4.5702 -4.5702 -3.4653 -3.4653 -2.7081 -2.7081 -2.5527 -2.5527 -2.3871 -2.3871 -0.8656 -0.8656 3.3481 3.3481 3.3972 3.3972 3.4268 3.4268 8.1000 8.1000 8.3535 8.3535 8.6522 8.6522 11.3951 11.3951 11.5004 11.5004 12.4942 12.4942 12.8520 12.8520 k = 0.2174-0.3328-0.2035 ( 3753 PWs) bands (ev): -18.1794 -18.1794 -18.0251 -18.0251 -14.9738 -14.9738 -5.0599 -5.0599 -4.5870 -4.5870 -3.4737 -3.4737 -2.7357 -2.7357 -2.5689 -2.5689 -2.3960 -2.3960 -0.8627 -0.8627 3.3509 3.3509 3.3958 3.3958 3.4303 3.4303 8.1112 8.1112 8.3697 8.3697 8.6577 8.6577 11.3883 11.3883 11.5040 11.5040 12.4955 12.4955 12.8887 12.8887 k = 0.2283-0.3494-0.2137 ( 3758 PWs) bands (ev): -18.1727 -18.1727 -18.0231 -18.0231 -14.9757 -14.9757 -5.0609 -5.0609 -4.6042 -4.6042 -3.4819 -3.4819 -2.7628 -2.7628 -2.5848 -2.5848 -2.4053 -2.4053 -0.8609 -0.8609 3.3532 3.3532 3.3947 3.3947 3.4340 3.4340 8.1190 8.1190 8.3903 8.3903 8.6633 8.6633 11.3542 11.3542 11.5310 11.5310 12.4985 12.4985 12.9138 12.9138 k = 0.2391-0.3660-0.2238 ( 3758 PWs) bands (ev): -18.1659 -18.1659 -18.0212 -18.0212 -14.9776 -14.9776 -5.0621 -5.0621 -4.6218 -4.6218 -3.4899 -3.4899 -2.7892 -2.7892 -2.6002 -2.6002 -2.4149 -2.4149 -0.8602 -0.8602 3.3549 3.3549 3.3940 3.3940 3.4377 3.4377 8.1241 8.1241 8.4141 8.4141 8.6689 8.6689 11.3136 11.3136 11.5605 11.5605 12.5033 12.5033 12.9278 12.9278 k = 0.2500-0.3827-0.2340 ( 3763 PWs) bands (ev): -18.1590 -18.1590 -18.0194 -18.0194 -14.9795 -14.9795 -5.0636 -5.0636 -4.6395 -4.6395 -3.4977 -3.4977 -2.8147 -2.8147 -2.6150 -2.6150 -2.4249 -2.4249 -0.8606 -0.8606 3.3560 3.3560 3.3940 3.3940 3.4415 3.4415 8.1270 8.1270 8.4399 8.4399 8.6745 8.6745 11.2723 11.2723 11.5867 11.5867 12.5100 12.5100 12.9349 12.9349 k = 0.2609-0.3993-0.2442 ( 3755 PWs) bands (ev): -18.1520 -18.1520 -18.0175 -18.0175 -14.9814 -14.9814 -5.0654 -5.0654 -4.6573 -4.6573 -3.5051 -3.5051 -2.8391 -2.8391 -2.6294 -2.6294 -2.4353 -2.4353 -0.8623 -0.8623 3.3565 3.3565 3.3948 3.3948 3.4452 3.4452 8.1285 8.1285 8.4664 8.4664 8.6800 8.6800 11.2317 11.2317 11.6080 11.6080 12.5188 12.5188 12.9400 12.9400 k = 0.2717-0.4160-0.2544 ( 3754 PWs) bands (ev): -18.1450 -18.1450 -18.0158 -18.0158 -14.9833 -14.9833 -5.0674 -5.0674 -4.6751 -4.6751 -3.5122 -3.5122 -2.8624 -2.8624 -2.6430 -2.6430 -2.4459 -2.4459 -0.8652 -0.8652 3.3564 3.3564 3.3964 3.3964 3.4490 3.4490 8.1288 8.1288 8.4927 8.4927 8.6856 8.6856 11.1924 11.1924 11.6244 11.6244 12.5295 12.5295 12.9465 12.9465 k = 0.2826-0.4326-0.2645 ( 3757 PWs) bands (ev): -18.1380 -18.1380 -18.0141 -18.0141 -14.9853 -14.9853 -5.0699 -5.0699 -4.6927 -4.6927 -3.5188 -3.5188 -2.8845 -2.8845 -2.6560 -2.6560 -2.4569 -2.4569 -0.8692 -0.8692 3.3561 3.3561 3.3988 3.3988 3.4527 3.4527 8.1284 8.1284 8.5179 8.5179 8.6913 8.6913 11.1547 11.1547 11.6358 11.6358 12.5417 12.5417 12.9564 12.9564 k = 0.2935-0.4492-0.2747 ( 3754 PWs) bands (ev): -18.1309 -18.1309 -18.0125 -18.0125 -14.9872 -14.9872 -5.0727 -5.0727 -4.7099 -4.7099 -3.5251 -3.5251 -2.9051 -2.9051 -2.6683 -2.6683 -2.4682 -2.4682 -0.8744 -0.8744 3.3556 3.3556 3.4017 3.4017 3.4565 3.4565 8.1273 8.1273 8.5413 8.5413 8.6970 8.6970 11.1186 11.1186 11.6428 11.6428 12.5554 12.5554 12.9709 12.9709 k = 0.3043-0.4659-0.2849 ( 3761 PWs) bands (ev): -18.1239 -18.1239 -18.0111 -18.0111 -14.9891 -14.9891 -5.0760 -5.0760 -4.7267 -4.7267 -3.5310 -3.5310 -2.9244 -2.9244 -2.6798 -2.6798 -2.4798 -2.4798 -0.8807 -0.8807 3.3551 3.3551 3.4052 3.4052 3.4603 3.4603 8.1258 8.1258 8.5624 8.5624 8.7027 8.7027 11.0843 11.0843 11.6460 11.6460 12.5703 12.5703 12.9902 12.9902 k = 0.3152-0.4825-0.2950 ( 3761 PWs) bands (ev): -18.1169 -18.1169 -18.0098 -18.0098 -14.9910 -14.9910 -5.0797 -5.0797 -4.7428 -4.7428 -3.5364 -3.5364 -2.9423 -2.9423 -2.6904 -2.6904 -2.4917 -2.4917 -0.8880 -0.8880 3.3547 3.3547 3.4090 3.4090 3.4642 3.4642 8.1240 8.1240 8.5809 8.5809 8.7086 8.7086 11.0518 11.0518 11.6459 11.6459 12.5860 12.5860 13.0143 13.0143 k = 0.3261-0.4991-0.3052 ( 3764 PWs) bands (ev): -18.1100 -18.1100 -18.0086 -18.0086 -14.9928 -14.9928 -5.0839 -5.0839 -4.7582 -4.7582 -3.5414 -3.5414 -2.9587 -2.9587 -2.7000 -2.7000 -2.5038 -2.5038 -0.8961 -0.8961 3.3544 3.3544 3.4131 3.4131 3.4681 3.4681 8.1219 8.1219 8.5967 8.5967 8.7144 8.7144 11.0211 11.0211 11.6432 11.6432 12.6024 12.6024 13.0430 13.0430 k = 0.3370-0.5158-0.3154 ( 3766 PWs) bands (ev): -18.1032 -18.1032 -18.0076 -18.0076 -14.9946 -14.9946 -5.0886 -5.0886 -4.7728 -4.7728 -3.5459 -3.5459 -2.9736 -2.9736 -2.7088 -2.7088 -2.5161 -2.5161 -0.9050 -0.9050 3.3543 3.3543 3.4173 3.4173 3.4722 3.4722 8.1195 8.1195 8.6096 8.6096 8.7202 8.7202 10.9922 10.9922 11.6385 11.6385 12.6193 12.6193 13.0756 13.0756 k = 0.3478-0.5324-0.3256 ( 3763 PWs) bands (ev): -18.0965 -18.0965 -18.0067 -18.0067 -14.9964 -14.9964 -5.0936 -5.0936 -4.7864 -4.7864 -3.5500 -3.5500 -2.9872 -2.9872 -2.7164 -2.7164 -2.5286 -2.5286 -0.9145 -0.9145 3.3544 3.3544 3.4217 3.4217 3.4764 3.4764 8.1170 8.1170 8.6199 8.6199 8.7256 8.7256 10.9652 10.9652 11.6324 11.6324 12.6365 12.6365 13.1117 13.1117 k = 0.3587-0.5491-0.3357 ( 3759 PWs) bands (ev): -18.0900 -18.0900 -18.0061 -18.0061 -14.9980 -14.9980 -5.0990 -5.0990 -4.7990 -4.7990 -3.5538 -3.5538 -2.9993 -2.9993 -2.7230 -2.7230 -2.5413 -2.5413 -0.9244 -0.9244 3.3546 3.3546 3.4260 3.4260 3.4809 3.4809 8.1143 8.1143 8.6278 8.6278 8.7306 8.7306 10.9399 10.9399 11.6253 11.6253 12.6539 12.6539 13.1503 13.1503 k = 0.3696-0.5657-0.3459 ( 3758 PWs) bands (ev): -18.0836 -18.0836 -18.0056 -18.0056 -14.9996 -14.9996 -5.1048 -5.1048 -4.8105 -4.8105 -3.5572 -3.5572 -3.0100 -3.0100 -2.7285 -2.7285 -2.5542 -2.5542 -0.9346 -0.9346 3.3550 3.3550 3.4302 3.4302 3.4855 3.4855 8.1115 8.1115 8.6336 8.6336 8.7350 8.7350 10.9166 10.9166 11.6176 11.6176 12.6712 12.6712 13.1907 13.1907 k = 0.3804-0.5823-0.3561 ( 3749 PWs) bands (ev): -18.0775 -18.0775 -18.0054 -18.0054 -15.0011 -15.0011 -5.1107 -5.1107 -4.8208 -4.8208 -3.5602 -3.5602 -3.0195 -3.0195 -2.7327 -2.7327 -2.5671 -2.5671 -0.9448 -0.9448 3.3554 3.3554 3.4342 3.4342 3.4904 3.4904 8.1087 8.1087 8.6377 8.6377 8.7386 8.7386 10.8950 10.8950 11.6096 11.6096 12.6884 12.6884 13.2321 13.2321 k = 0.3913-0.5990-0.3663 ( 3751 PWs) bands (ev): -18.0716 -18.0716 -18.0054 -18.0054 -15.0026 -15.0026 -5.1167 -5.1167 -4.8301 -4.8301 -3.5628 -3.5628 -3.0278 -3.0278 -2.7358 -2.7358 -2.5801 -2.5801 -0.9550 -0.9550 3.3559 3.3559 3.4378 3.4378 3.4954 3.4954 8.1059 8.1059 8.6403 8.6403 8.7415 8.7415 10.8753 10.8753 11.6017 11.6017 12.7053 12.7053 13.2736 13.2736 k = 0.4022-0.6156-0.3764 ( 3753 PWs) bands (ev): -18.0659 -18.0659 -18.0056 -18.0056 -15.0039 -15.0039 -5.1228 -5.1228 -4.8383 -4.8383 -3.5652 -3.5652 -3.0349 -3.0349 -2.7376 -2.7376 -2.5931 -2.5931 -0.9648 -0.9648 3.3564 3.3564 3.4411 3.4411 3.5005 3.5005 8.1032 8.1032 8.6417 8.6417 8.7437 8.7437 10.8574 10.8574 11.5940 11.5940 12.7217 12.7217 13.3142 13.3142 k = 0.4130-0.6323-0.3866 ( 3750 PWs) bands (ev): -18.0605 -18.0605 -18.0060 -18.0060 -15.0050 -15.0050 -5.1286 -5.1286 -4.8455 -4.8455 -3.5672 -3.5672 -3.0409 -3.0409 -2.7381 -2.7381 -2.6060 -2.6060 -0.9742 -0.9742 3.3569 3.3569 3.4441 3.4441 3.5056 3.5056 8.1006 8.1006 8.6421 8.6421 8.7452 8.7452 10.8414 10.8414 11.5867 11.5867 12.7372 12.7372 13.3531 13.3531 k = 0.4239-0.6489-0.3968 ( 3743 PWs) bands (ev): -18.0554 -18.0554 -18.0066 -18.0066 -15.0061 -15.0061 -5.1342 -5.1342 -4.8516 -4.8516 -3.5690 -3.5690 -3.0460 -3.0460 -2.7373 -2.7373 -2.6189 -2.6189 -0.9829 -0.9829 3.3574 3.3574 3.4466 3.4466 3.5106 3.5106 8.0981 8.0981 8.6419 8.6419 8.7463 8.7463 10.8273 10.8273 11.5800 11.5800 12.7518 12.7518 13.3896 13.3896 k = 0.4348-0.6655-0.4070 ( 3747 PWs) bands (ev): -18.0506 -18.0506 -18.0075 -18.0075 -15.0071 -15.0071 -5.1393 -5.1393 -4.8568 -4.8568 -3.5705 -3.5705 -3.0503 -3.0503 -2.7353 -2.7353 -2.6315 -2.6315 -0.9909 -0.9909 3.3579 3.3579 3.4488 3.4488 3.5153 3.5153 8.0959 8.0959 8.6411 8.6411 8.7469 8.7469 10.8150 10.8150 11.5740 11.5740 12.7652 12.7652 13.4228 13.4228 k = 0.4457-0.6822-0.4171 ( 3747 PWs) bands (ev): -18.0462 -18.0462 -18.0085 -18.0085 -15.0079 -15.0079 -5.1439 -5.1439 -4.8611 -4.8611 -3.5718 -3.5718 -3.0537 -3.0537 -2.7320 -2.7320 -2.6438 -2.6438 -0.9978 -0.9978 3.3583 3.3583 3.4506 3.4506 3.5196 3.5196 8.0939 8.0939 8.6400 8.6400 8.7473 8.7473 10.8046 10.8046 11.5687 11.5687 12.7770 12.7770 13.4520 13.4520 k = 0.4565-0.6988-0.4273 ( 3745 PWs) bands (ev): -18.0422 -18.0422 -18.0097 -18.0097 -15.0085 -15.0085 -5.1478 -5.1478 -4.8645 -4.8645 -3.5728 -3.5728 -3.0563 -3.0563 -2.7275 -2.7275 -2.6558 -2.6558 -1.0037 -1.0037 3.3586 3.3586 3.4520 3.4520 3.5233 3.5233 8.0922 8.0922 8.6388 8.6388 8.7475 8.7475 10.7961 10.7961 11.5643 11.5643 12.7871 12.7871 13.4767 13.4767 k = 0.4674-0.7154-0.4375 ( 3743 PWs) bands (ev): -18.0388 -18.0388 -18.0110 -18.0110 -15.0090 -15.0090 -5.1509 -5.1509 -4.8672 -4.8672 -3.5736 -3.5736 -3.0584 -3.0584 -2.7219 -2.7219 -2.6674 -2.6674 -1.0084 -1.0084 3.3589 3.3589 3.4531 3.4531 3.5263 3.5263 8.0909 8.0909 8.6377 8.6377 8.7476 8.7476 10.7895 10.7895 11.5608 11.5608 12.7952 12.7952 13.4965 13.4965 k = 0.4783-0.7321-0.4477 ( 3749 PWs) bands (ev): -18.0361 -18.0361 -18.0121 -18.0121 -15.0094 -15.0094 -5.1532 -5.1532 -4.8690 -4.8690 -3.5741 -3.5741 -3.0598 -3.0598 -2.7151 -2.7151 -2.6783 -2.6783 -1.0119 -1.0119 3.3590 3.3590 3.4538 3.4538 3.5286 3.5286 8.0899 8.0899 8.6367 8.6367 8.7476 8.7476 10.7847 10.7847 11.5583 11.5583 12.8012 12.8012 13.5108 13.5108 k = 0.4891-0.7487-0.4578 ( 3751 PWs) bands (ev): -18.0343 -18.0343 -18.0130 -18.0130 -15.0097 -15.0097 -5.1546 -5.1546 -4.8701 -4.8701 -3.5745 -3.5745 -3.0606 -3.0606 -2.7074 -2.7074 -2.6886 -2.6886 -1.0139 -1.0139 3.3592 3.3592 3.4543 3.4543 3.5300 3.5300 8.0893 8.0893 8.6361 8.6361 8.7476 8.7476 10.7819 10.7819 11.5568 11.5568 12.8048 12.8048 13.5195 13.5195 k = 0.5000-0.7654-0.4680 ( 3752 PWs) bands (ev): -18.0337 -18.0337 -18.0133 -18.0133 -15.0097 -15.0097 -5.1551 -5.1551 -4.8705 -4.8705 -3.5746 -3.5746 -3.0609 -3.0609 -2.7005 -2.7005 -2.6963 -2.6963 -1.0146 -1.0146 3.3592 3.3592 3.4544 3.4544 3.5304 3.5304 8.0891 8.0891 8.6359 8.6359 8.7476 8.7476 10.7810 10.7810 11.5563 11.5563 12.8060 12.8060 13.5224 13.5224 k = 0.5000-0.7654-0.4680 ( 3752 PWs) bands (ev): -18.0337 -18.0337 -18.0133 -18.0133 -15.0097 -15.0097 -5.1551 -5.1551 -4.8705 -4.8705 -3.5746 -3.5746 -3.0609 -3.0609 -2.7005 -2.7005 -2.6963 -2.6963 -1.0146 -1.0146 3.3592 3.3592 3.4544 3.4544 3.5304 3.5304 8.0891 8.0891 8.6359 8.6359 8.7476 8.7476 10.7810 10.7810 11.5563 11.5563 12.8060 12.8060 13.5224 13.5224 k = 0.5000-0.7540-0.4866 ( 3750 PWs) bands (ev): -18.0336 -18.0336 -18.0133 -18.0133 -15.0098 -15.0098 -5.1549 -5.1549 -4.8706 -4.8706 -3.5748 -3.5748 -3.0611 -3.0611 -2.7065 -2.7065 -2.6915 -2.6915 -1.0138 -1.0138 3.3592 3.3592 3.4542 3.4542 3.5302 3.5302 8.0909 8.0909 8.6358 8.6358 8.7474 8.7474 10.7840 10.7840 11.5575 11.5575 12.8035 12.8035 13.5191 13.5191 k = 0.5000-0.7426-0.5053 ( 3748 PWs) bands (ev): -18.0334 -18.0334 -18.0132 -18.0132 -15.0098 -15.0098 -5.1545 -5.1545 -4.8708 -4.8708 -3.5754 -3.5754 -3.0619 -3.0619 -2.7152 -2.7152 -2.6861 -2.6861 -1.0115 -1.0115 3.3591 3.3591 3.4535 3.4535 3.5297 3.5297 8.0964 8.0964 8.6355 8.6355 8.7468 8.7468 10.7933 10.7933 11.5613 11.5613 12.7960 12.7960 13.5092 13.5092 k = 0.5000-0.7312-0.5239 ( 3740 PWs) bands (ev): -18.0331 -18.0331 -18.0130 -18.0130 -15.0099 -15.0099 -5.1538 -5.1538 -4.8712 -4.8712 -3.5764 -3.5764 -3.0632 -3.0632 -2.7251 -2.7251 -2.6818 -2.6818 -1.0076 -1.0076 3.3590 3.3590 3.4524 3.4524 3.5288 3.5288 8.1054 8.1054 8.6351 8.6351 8.7459 8.7459 10.8087 10.8087 11.5675 11.5675 12.7836 12.7836 13.4930 13.4930 k = 0.5000-0.7198-0.5425 ( 3740 PWs) bands (ev): -18.0326 -18.0326 -18.0128 -18.0128 -15.0101 -15.0101 -5.1528 -5.1528 -4.8717 -4.8717 -3.5778 -3.5778 -3.0650 -3.0650 -2.7360 -2.7360 -2.6783 -2.6783 -1.0023 -1.0023 3.3589 3.3589 3.4508 3.4508 3.5276 3.5276 8.1177 8.1177 8.6344 8.6344 8.7446 8.7446 10.8301 10.8301 11.5762 11.5762 12.7665 12.7665 13.4712 13.4712 k = 0.5000-0.7084-0.5612 ( 3746 PWs) bands (ev): -18.0320 -18.0320 -18.0125 -18.0125 -15.0103 -15.0103 -5.1516 -5.1516 -4.8723 -4.8723 -3.5796 -3.5796 -3.0673 -3.0673 -2.7477 -2.7477 -2.6758 -2.6758 -0.9959 -0.9959 3.3588 3.3588 3.4488 3.4488 3.5260 3.5260 8.1332 8.1332 8.6336 8.6336 8.7429 8.7429 10.8576 10.8576 11.5874 11.5874 12.7447 12.7447 13.4443 13.4443 k = 0.5000-0.6970-0.5798 ( 3758 PWs) bands (ev): -18.0312 -18.0312 -18.0122 -18.0122 -15.0105 -15.0105 -5.1501 -5.1501 -4.8731 -4.8731 -3.5819 -3.5819 -3.0700 -3.0700 -2.7601 -2.7601 -2.6741 -2.6741 -0.9884 -0.9884 3.3587 3.3587 3.4464 3.4464 3.5242 3.5242 8.1516 8.1516 8.6326 8.6326 8.7408 8.7408 10.8909 10.8909 11.6010 11.6010 12.7186 12.7186 13.4131 13.4131 k = 0.5000-0.6856-0.5984 ( 3754 PWs) bands (ev): -18.0304 -18.0304 -18.0118 -18.0118 -15.0108 -15.0108 -5.1485 -5.1485 -4.8741 -4.8741 -3.5846 -3.5846 -3.0732 -3.0732 -2.7730 -2.7730 -2.6732 -2.6732 -0.9801 -0.9801 3.3586 3.3586 3.4437 3.4437 3.5222 3.5222 8.1726 8.1726 8.6315 8.6315 8.7383 8.7383 10.9300 10.9300 11.6169 11.6169 12.6885 12.6885 13.3783 13.3783 k = 0.5000-0.6742-0.6171 ( 3752 PWs) bands (ev): -18.0294 -18.0294 -18.0114 -18.0114 -15.0111 -15.0111 -5.1467 -5.1467 -4.8752 -4.8752 -3.5878 -3.5878 -3.0768 -3.0768 -2.7861 -2.7861 -2.6729 -2.6729 -0.9712 -0.9712 3.3587 3.3587 3.4408 3.4408 3.5200 3.5200 8.1956 8.1956 8.6303 8.6303 8.7354 8.7354 10.9747 10.9747 11.6352 11.6352 12.6547 12.6547 13.3407 13.3407 k = 0.5000-0.6628-0.6357 ( 3744 PWs) bands (ev): -18.0284 -18.0284 -18.0109 -18.0109 -15.0115 -15.0115 -5.1448 -5.1448 -4.8764 -4.8764 -3.5914 -3.5914 -3.0808 -3.0808 -2.7991 -2.7991 -2.6732 -2.6732 -0.9620 -0.9620 3.3589 3.3589 3.4375 3.4375 3.5176 3.5176 8.2204 8.2204 8.6291 8.6291 8.7320 8.7320 11.0247 11.0247 11.6557 11.6557 12.6176 12.6176 13.3008 13.3008 k = 0.5000-0.6514-0.6544 ( 3740 PWs) bands (ev): -18.0272 -18.0272 -18.0104 -18.0104 -15.0118 -15.0118 -5.1428 -5.1428 -4.8777 -4.8777 -3.5955 -3.5955 -3.0851 -3.0851 -2.8119 -2.8119 -2.6740 -2.6740 -0.9527 -0.9527 3.3593 3.3593 3.4341 3.4341 3.5152 3.5152 8.2464 8.2464 8.6279 8.6279 8.7282 8.7282 11.0798 11.0798 11.6784 11.6784 12.5778 12.5778 13.2592 13.2592 k = 0.5000-0.6400-0.6730 ( 3736 PWs) bands (ev): -18.0260 -18.0260 -18.0099 -18.0099 -15.0122 -15.0122 -5.1408 -5.1408 -4.8791 -4.8791 -3.6001 -3.6001 -3.0897 -3.0897 -2.8241 -2.8241 -2.6752 -2.6752 -0.9435 -0.9435 3.3599 3.3599 3.4306 3.4306 3.5126 3.5126 8.2730 8.2730 8.6269 8.6269 8.7240 8.7240 11.1396 11.1396 11.7032 11.7032 12.5359 12.5359 13.2164 13.2164 k = 0.5000-0.6286-0.6916 ( 3736 PWs) bands (ev): -18.0247 -18.0247 -18.0094 -18.0094 -15.0126 -15.0126 -5.1389 -5.1389 -4.8806 -4.8806 -3.6050 -3.6050 -3.0945 -3.0945 -2.8356 -2.8356 -2.6768 -2.6768 -0.9346 -0.9346 3.3607 3.3607 3.4270 3.4270 3.5101 3.5101 8.2996 8.2996 8.6260 8.6260 8.7194 8.7194 11.2036 11.2036 11.7300 11.7300 12.4925 12.4925 13.1727 13.1727 k = 0.5000-0.6172-0.7103 ( 3740 PWs) bands (ev): -18.0233 -18.0233 -18.0089 -18.0089 -15.0131 -15.0131 -5.1370 -5.1370 -4.8822 -4.8822 -3.6103 -3.6103 -3.0995 -3.0995 -2.8461 -2.8461 -2.6787 -2.6787 -0.9263 -0.9263 3.3619 3.3619 3.4235 3.4235 3.5075 3.5075 8.3256 8.3256 8.6255 8.6255 8.7144 8.7144 11.2712 11.2712 11.7586 11.7586 12.4487 12.4487 13.1281 13.1281 k = 0.5000-0.6058-0.7289 ( 3740 PWs) bands (ev): -18.0219 -18.0219 -18.0084 -18.0084 -15.0135 -15.0135 -5.1353 -5.1353 -4.8839 -4.8839 -3.6158 -3.6158 -3.1045 -3.1045 -2.8556 -2.8556 -2.6809 -2.6809 -0.9187 -0.9187 3.3633 3.3633 3.4199 3.4199 3.5049 3.5049 8.3503 8.3503 8.6254 8.6254 8.7093 8.7093 11.3413 11.3413 11.7888 11.7888 12.4055 12.4055 13.0830 13.0830 k = 0.5000-0.5944-0.7475 ( 3738 PWs) bands (ev): -18.0205 -18.0205 -18.0078 -18.0078 -15.0140 -15.0140 -5.1338 -5.1338 -4.8856 -4.8856 -3.6216 -3.6216 -3.1095 -3.1095 -2.8638 -2.8638 -2.6832 -2.6832 -0.9120 -0.9120 3.3651 3.3651 3.4166 3.4166 3.5023 3.5023 8.3731 8.3731 8.6258 8.6258 8.7042 8.7042 11.4126 11.4126 11.8203 11.8203 12.3645 12.3645 13.0373 13.0373 k = 0.5000-0.5830-0.7662 ( 3738 PWs) bands (ev): -18.0190 -18.0190 -18.0074 -18.0074 -15.0144 -15.0144 -5.1325 -5.1325 -4.8873 -4.8873 -3.6275 -3.6275 -3.1143 -3.1143 -2.8708 -2.8708 -2.6857 -2.6857 -0.9062 -0.9062 3.3673 3.3673 3.4134 3.4134 3.4998 3.4998 8.3932 8.3932 8.6265 8.6265 8.6994 8.6994 11.4831 11.4831 11.8527 11.8527 12.3278 12.3278 12.9912 12.9912 k = 0.5000-0.5716-0.7848 ( 3740 PWs) bands (ev): -18.0175 -18.0175 -18.0069 -18.0069 -15.0149 -15.0149 -5.1314 -5.1314 -4.8890 -4.8890 -3.6333 -3.6333 -3.1189 -3.1189 -2.8765 -2.8765 -2.6883 -2.6883 -0.9014 -0.9014 3.3699 3.3699 3.4104 3.4104 3.4973 3.4973 8.4102 8.4102 8.6271 8.6271 8.6955 8.6955 11.5497 11.5497 11.8855 11.8855 12.2989 12.2989 12.9448 12.9448 k = 0.5000-0.5603-0.8034 ( 3744 PWs) bands (ev): -18.0161 -18.0161 -18.0065 -18.0065 -15.0153 -15.0153 -5.1307 -5.1307 -4.8907 -4.8907 -3.6390 -3.6390 -3.1232 -3.1232 -2.8808 -2.8808 -2.6909 -2.6909 -0.8978 -0.8978 3.3728 3.3728 3.4078 3.4078 3.4949 3.4949 8.4237 8.4237 8.6271 8.6271 8.6930 8.6930 11.6077 11.6077 11.9180 11.9180 12.2821 12.2821 12.8988 12.8988 k = 0.5000-0.5489-0.8221 ( 3746 PWs) bands (ev): -18.0147 -18.0147 -18.0062 -18.0062 -15.0157 -15.0157 -5.1303 -5.1303 -4.8923 -4.8923 -3.6445 -3.6445 -3.1271 -3.1271 -2.8839 -2.8839 -2.6935 -2.6935 -0.8953 -0.8953 3.3760 3.3760 3.4055 3.4055 3.4926 3.4926 8.4338 8.4338 8.6255 8.6255 8.6927 8.6927 11.6517 11.6517 11.9490 11.9490 12.2832 12.2832 12.8538 12.8538 k = 0.5000-0.5375-0.8407 ( 3740 PWs) bands (ev): -18.0133 -18.0133 -18.0059 -18.0059 -15.0161 -15.0161 -5.1303 -5.1303 -4.8938 -4.8938 -3.6496 -3.6496 -3.1305 -3.1305 -2.8857 -2.8857 -2.6961 -2.6961 -0.8940 -0.8940 3.3796 3.3796 3.4035 3.4035 3.4904 3.4904 8.4407 8.4407 8.6217 8.6217 8.6947 8.6947 11.6766 11.6766 11.9773 11.9773 12.3071 12.3071 12.8110 12.8110 k = 0.5000-0.5261-0.8593 ( 3744 PWs) bands (ev): -18.0121 -18.0121 -18.0057 -18.0057 -15.0165 -15.0165 -5.1306 -5.1306 -4.8953 -4.8953 -3.6541 -3.6541 -3.1334 -3.1334 -2.8863 -2.8863 -2.6986 -2.6986 -0.8939 -0.8939 3.3833 3.3833 3.4021 3.4021 3.4883 3.4883 8.4446 8.4446 8.6158 8.6158 8.6986 8.6986 11.6811 11.6811 12.0012 12.0012 12.3552 12.3552 12.7720 12.7720 k = 0.5000-0.5147-0.8780 ( 3752 PWs) bands (ev): -18.0108 -18.0108 -18.0056 -18.0056 -15.0168 -15.0168 -5.1313 -5.1313 -4.8966 -4.8966 -3.6580 -3.6580 -3.1357 -3.1357 -2.8858 -2.8858 -2.7010 -2.7010 -0.8948 -0.8948 3.3870 3.3870 3.4013 3.4013 3.4863 3.4863 8.4461 8.4461 8.6082 8.6082 8.7035 8.7035 11.6681 11.6681 12.0186 12.0186 12.4241 12.4241 12.7387 12.7387 k = 0.5000-0.5033-0.8966 ( 3758 PWs) bands (ev): -18.0097 -18.0097 -18.0056 -18.0056 -15.0171 -15.0171 -5.1323 -5.1323 -4.8977 -4.8977 -3.6611 -3.6611 -3.1373 -3.1373 -2.8843 -2.8843 -2.7032 -2.7032 -0.8968 -0.8968 3.3904 3.3904 3.4014 3.4014 3.4846 3.4846 8.4457 8.4457 8.5993 8.5993 8.7085 8.7085 11.6424 11.6424 12.0273 12.0273 12.5088 12.5088 12.7136 12.7136 k = 0.5000-0.4919-0.9152 ( 3760 PWs) bands (ev): -18.0087 -18.0087 -18.0057 -18.0057 -15.0173 -15.0173 -5.1336 -5.1336 -4.8986 -4.8986 -3.6633 -3.6633 -3.1383 -3.1383 -2.8818 -2.8818 -2.7051 -2.7051 -0.8998 -0.8998 3.3927 3.3927 3.4030 3.4030 3.4831 3.4831 8.4438 8.4438 8.5895 8.5895 8.7130 8.7130 11.6085 11.6085 12.0255 12.0255 12.6038 12.6038 12.6987 12.6987 k = 0.5000-0.4805-0.9339 ( 3766 PWs) bands (ev): -18.0078 -18.0078 -18.0059 -18.0059 -15.0175 -15.0175 -5.1351 -5.1351 -4.8994 -4.8994 -3.6647 -3.6647 -3.1386 -3.1386 -2.8784 -2.8784 -2.7069 -2.7069 -0.9036 -0.9036 3.3939 3.3939 3.4060 3.4060 3.4818 3.4818 8.4407 8.4407 8.5790 8.5790 8.7164 8.7164 11.5698 11.5698 12.0121 12.0121 12.6861 12.6861 12.7145 12.7145 k = 0.5000-0.4691-0.9525 ( 3762 PWs) bands (ev): -18.0071 -18.0071 -18.0063 -18.0063 -15.0176 -15.0176 -5.1369 -5.1369 -4.8998 -4.8998 -3.6650 -3.6650 -3.1382 -3.1382 -2.8741 -2.8741 -2.7083 -2.7083 -0.9082 -0.9082 3.3945 3.3945 3.4099 3.4099 3.4809 3.4809 8.4367 8.4367 8.5681 8.5681 8.7185 8.7185 11.5282 11.5282 11.9874 11.9874 12.6959 12.6959 12.8172 12.8172 k = 0.5000-0.4577-0.9711 ( 3758 PWs) bands (ev): -18.0068 -18.0068 -18.0065 -18.0065 -15.0176 -15.0176 -5.1388 -5.1388 -4.9000 -4.9000 -3.6644 -3.6644 -3.1371 -3.1371 -2.8692 -2.8692 -2.7094 -2.7094 -0.9134 -0.9134 3.3951 3.3951 3.4139 3.4139 3.4804 3.4804 8.4322 8.4322 8.5570 8.5570 8.7193 8.7193 11.4854 11.4854 11.9529 11.9529 12.7098 12.7098 12.9267 12.9267 k = 0.5000-0.4463-0.9898 ( 3754 PWs) bands (ev): -18.0074 -18.0074 -18.0061 -18.0061 -15.0176 -15.0176 -5.1407 -5.1407 -4.8999 -4.8999 -3.6627 -3.6627 -3.1353 -3.1353 -2.8635 -2.8635 -2.7102 -2.7102 -0.9192 -0.9192 3.3957 3.3957 3.4177 3.4177 3.4804 3.4804 8.4273 8.4273 8.5459 8.5459 8.7186 8.7186 11.4423 11.4423 11.9106 11.9106 12.7293 12.7293 13.0371 13.0371 k = 0.5000-0.4349-1.0084 ( 3756 PWs) bands (ev): -18.0082 -18.0082 -18.0059 -18.0059 -15.0175 -15.0175 -5.1426 -5.1426 -4.8995 -4.8995 -3.6600 -3.6600 -3.1329 -3.1329 -2.8573 -2.8573 -2.7106 -2.7106 -0.9252 -0.9252 3.3963 3.3963 3.4210 3.4210 3.4809 3.4809 8.4222 8.4222 8.5347 8.5347 8.7166 8.7166 11.3997 11.3997 11.8625 11.8625 12.7526 12.7526 13.1465 13.1465 k = 0.5000-0.4235-1.0270 ( 3758 PWs) bands (ev): -18.0092 -18.0092 -18.0058 -18.0058 -15.0173 -15.0173 -5.1444 -5.1444 -4.8987 -4.8987 -3.6564 -3.6564 -3.1298 -3.1298 -2.8506 -2.8506 -2.7105 -2.7105 -0.9315 -0.9315 3.3971 3.3971 3.4238 3.4238 3.4820 3.4820 8.4171 8.4171 8.5238 8.5238 8.7133 8.7133 11.3580 11.3580 11.8103 11.8103 12.7774 12.7774 13.2529 13.2529 k = 0.8130-0.3303-0.8450 ( 3758 PWs) bands (ev): -18.0092 -18.0092 -18.0058 -18.0058 -15.0173 -15.0173 -5.1444 -5.1444 -4.8987 -4.8987 -3.6564 -3.6564 -3.1298 -3.1298 -2.8506 -2.8506 -2.7105 -2.7105 -0.9315 -0.9315 3.3971 3.3971 3.4238 3.4238 3.4820 3.4820 8.4171 8.4171 8.5238 8.5238 8.7133 8.7133 11.3580 11.3580 11.8103 11.8103 12.7774 12.7774 13.2529 13.2529 k = 0.8067-0.3205-0.8259 ( 3750 PWs) bands (ev): -18.0104 -18.0104 -18.0060 -18.0060 -15.0170 -15.0170 -5.1460 -5.1460 -4.8975 -4.8975 -3.6517 -3.6517 -3.1260 -3.1260 -2.8431 -2.8431 -2.7100 -2.7100 -0.9379 -0.9379 3.3980 3.3980 3.4260 3.4260 3.4838 3.4838 8.4119 8.4119 8.5128 8.5128 8.7088 8.7088 11.3167 11.3167 11.7542 11.7542 12.8028 12.8028 13.3573 13.3573 k = 0.8003-0.3108-0.8068 ( 3750 PWs) bands (ev): -18.0117 -18.0117 -18.0064 -18.0064 -15.0166 -15.0166 -5.1474 -5.1474 -4.8959 -4.8959 -3.6461 -3.6461 -3.1215 -3.1215 -2.8353 -2.8353 -2.7090 -2.7090 -0.9443 -0.9443 3.3989 3.3989 3.4275 3.4275 3.4861 3.4861 8.4070 8.4070 8.5022 8.5022 8.7033 8.7033 11.2771 11.2771 11.6964 11.6964 12.8265 12.8265 13.4547 13.4547 k = 0.7939-0.3010-0.7877 ( 3750 PWs) bands (ev): -18.0133 -18.0133 -18.0070 -18.0070 -15.0161 -15.0161 -5.1484 -5.1484 -4.8938 -4.8938 -3.6397 -3.6397 -3.1164 -3.1164 -2.8271 -2.8271 -2.7075 -2.7075 -0.9504 -0.9504 3.3998 3.3998 3.4283 3.4283 3.4889 3.4889 8.4025 8.4025 8.4922 8.4922 8.6970 8.6970 11.2394 11.2394 11.6380 11.6380 12.8475 12.8475 13.5432 13.5432 k = 0.7875-0.2912-0.7686 ( 3760 PWs) bands (ev): -18.0150 -18.0150 -18.0079 -18.0079 -15.0155 -15.0155 -5.1489 -5.1489 -4.8913 -4.8913 -3.6325 -3.6325 -3.1106 -3.1106 -2.8185 -2.8185 -2.7054 -2.7054 -0.9561 -0.9561 3.4007 3.4007 3.4285 3.4285 3.4918 3.4918 8.3983 8.3983 8.4826 8.4826 8.6902 8.6902 11.2040 11.2040 11.5797 11.5797 12.8648 12.8648 13.6209 13.6209 k = 0.7811-0.2814-0.7495 ( 3756 PWs) bands (ev): -18.0169 -18.0169 -18.0090 -18.0090 -15.0148 -15.0148 -5.1489 -5.1489 -4.8882 -4.8882 -3.6247 -3.6247 -3.1043 -3.1043 -2.8097 -2.8097 -2.7028 -2.7028 -0.9612 -0.9612 3.4015 3.4015 3.4284 3.4284 3.4947 3.4947 8.3947 8.3947 8.4738 8.4738 8.6829 8.6829 11.1710 11.1710 11.5219 11.5219 12.8775 12.8775 13.6860 13.6860 k = 0.7747-0.2717-0.7304 ( 3762 PWs) bands (ev): -18.0191 -18.0191 -18.0103 -18.0103 -15.0140 -15.0140 -5.1482 -5.1482 -4.8846 -4.8846 -3.6163 -3.6163 -3.0974 -3.0974 -2.8007 -2.8007 -2.6996 -2.6996 -0.9656 -0.9656 3.4021 3.4021 3.4279 3.4279 3.4975 3.4975 8.3917 8.3917 8.4656 8.4656 8.6753 8.6753 11.1405 11.1405 11.4653 11.4653 12.8853 12.8853 13.7376 13.7376 k = 0.7683-0.2619-0.7113 ( 3756 PWs) bands (ev): -18.0214 -18.0214 -18.0119 -18.0119 -15.0130 -15.0130 -5.1470 -5.1470 -4.8805 -4.8805 -3.6074 -3.6074 -3.0899 -3.0899 -2.7914 -2.7914 -2.6957 -2.6957 -0.9693 -0.9693 3.4025 3.4025 3.4271 3.4271 3.5001 3.5001 8.3893 8.3893 8.4581 8.4581 8.6677 8.6677 11.1126 11.1126 11.4102 11.4102 12.8877 12.8877 13.7754 13.7754 k = 0.7619-0.2521-0.6922 ( 3754 PWs) bands (ev): -18.0239 -18.0239 -18.0138 -18.0138 -15.0120 -15.0120 -5.1450 -5.1450 -4.8759 -4.8759 -3.5982 -3.5982 -3.0819 -3.0819 -2.7820 -2.7820 -2.6913 -2.6913 -0.9720 -0.9720 3.4028 3.4028 3.4262 3.4262 3.5022 3.5022 8.3875 8.3875 8.4515 8.4515 8.6602 8.6602 11.0875 11.0875 11.3570 11.3570 12.8844 12.8844 13.7998 13.7998 k = 0.7555-0.2423-0.6731 ( 3756 PWs) bands (ev): -18.0266 -18.0266 -18.0159 -18.0159 -15.0108 -15.0108 -5.1423 -5.1423 -4.8706 -4.8706 -3.5888 -3.5888 -3.0733 -3.0733 -2.7725 -2.7725 -2.6863 -2.6863 -0.9737 -0.9737 3.4027 3.4027 3.4252 3.4252 3.5038 3.5038 8.3863 8.3863 8.4456 8.4456 8.6528 8.6528 11.0652 11.0652 11.3059 11.3059 12.8754 12.8754 13.8119 13.8119 k = 0.7492-0.2325-0.6540 ( 3756 PWs) bands (ev): -18.0295 -18.0295 -18.0183 -18.0183 -15.0096 -15.0096 -5.1389 -5.1389 -4.8648 -4.8648 -3.5792 -3.5792 -3.0641 -3.0641 -2.7628 -2.7628 -2.6807 -2.6807 -0.9743 -0.9743 3.4024 3.4024 3.4241 3.4241 3.5048 3.5048 8.3857 8.3857 8.4406 8.4406 8.6457 8.6457 11.0458 11.0458 11.2573 11.2573 12.8607 12.8607 13.8132 13.8132 k = 0.7428-0.2228-0.6349 ( 3760 PWs) bands (ev): -18.0326 -18.0326 -18.0209 -18.0209 -15.0082 -15.0082 -5.1347 -5.1347 -4.8585 -4.8585 -3.5694 -3.5694 -3.0544 -3.0544 -2.7530 -2.7530 -2.6745 -2.6745 -0.9738 -0.9738 3.4018 3.4018 3.4230 3.4230 3.5051 3.5051 8.3855 8.3855 8.4364 8.4364 8.6391 8.6391 11.0293 11.0293 11.2113 11.2113 12.8405 12.8405 13.8053 13.8053 k = 0.7364-0.2130-0.6158 ( 3766 PWs) bands (ev): -18.0359 -18.0359 -18.0238 -18.0238 -15.0067 -15.0067 -5.1298 -5.1298 -4.8515 -4.8515 -3.5597 -3.5597 -3.0441 -3.0441 -2.7431 -2.7431 -2.6677 -2.6677 -0.9722 -0.9722 3.4008 3.4008 3.4218 3.4218 3.5047 3.5047 8.3855 8.3855 8.4332 8.4332 8.6329 8.6329 11.0158 11.0158 11.1683 11.1683 12.8150 12.8150 13.7897 13.7897 k = 0.7300-0.2032-0.5967 ( 3764 PWs) bands (ev): -18.0393 -18.0393 -18.0268 -18.0268 -15.0052 -15.0052 -5.1241 -5.1241 -4.8440 -4.8440 -3.5500 -3.5500 -3.0332 -3.0332 -2.7330 -2.7330 -2.6605 -2.6605 -0.9695 -0.9695 3.3997 3.3997 3.4206 3.4206 3.5037 3.5037 8.3854 8.3854 8.4309 8.4309 8.6275 8.6275 11.0053 11.0053 11.1285 11.1285 12.7846 12.7846 13.7678 13.7678 k = 0.7236-0.1934-0.5776 ( 3766 PWs) bands (ev): -18.0429 -18.0429 -18.0302 -18.0302 -15.0035 -15.0035 -5.1178 -5.1178 -4.8359 -4.8359 -3.5405 -3.5405 -3.0218 -3.0218 -2.7228 -2.7228 -2.6527 -2.6527 -0.9656 -0.9656 3.3982 3.3982 3.4193 3.4193 3.5019 3.5019 8.3848 8.3848 8.4299 8.4299 8.6227 8.6227 10.9977 10.9977 11.0921 11.0921 12.7499 12.7499 13.7408 13.7408 k = 0.7172-0.1836-0.5585 ( 3766 PWs) bands (ev): -18.0466 -18.0466 -18.0337 -18.0337 -15.0017 -15.0017 -5.1108 -5.1108 -4.8272 -4.8272 -3.5311 -3.5311 -3.0097 -3.0097 -2.7124 -2.7124 -2.6445 -2.6445 -0.9606 -0.9606 3.3965 3.3965 3.4179 3.4179 3.4995 3.4995 8.3832 8.3832 8.4301 8.4301 8.6188 8.6188 10.9930 10.9930 11.0594 11.0594 12.7111 12.7111 13.7096 13.7096 k = 0.7108-0.1739-0.5394 ( 3772 PWs) bands (ev): -18.0505 -18.0505 -18.0374 -18.0374 -14.9999 -14.9999 -5.1032 -5.1032 -4.8180 -4.8180 -3.5218 -3.5218 -2.9969 -2.9969 -2.7019 -2.7019 -2.6359 -2.6359 -0.9546 -0.9546 3.3946 3.3946 3.4164 3.4164 3.4963 3.4963 8.3804 8.3804 8.4316 8.4316 8.6158 8.6158 10.9907 10.9907 11.0310 11.0310 12.6691 12.6691 13.6749 13.6749 k = 0.7044-0.1641-0.5203 ( 3774 PWs) bands (ev): -18.0545 -18.0545 -18.0413 -18.0413 -14.9980 -14.9980 -5.0951 -5.0951 -4.8083 -4.8083 -3.5128 -3.5128 -2.9836 -2.9836 -2.6911 -2.6911 -2.6269 -2.6269 -0.9477 -0.9477 3.3926 3.3926 3.4148 3.4148 3.4926 3.4926 8.3759 8.3759 8.4345 8.4345 8.6137 8.6137 10.9885 10.9885 11.0096 11.0096 12.6244 12.6244 13.6373 13.6373 k = 0.6980-0.1543-0.5012 ( 3774 PWs) bands (ev): -18.0587 -18.0587 -18.0454 -18.0454 -14.9960 -14.9960 -5.0866 -5.0866 -4.7980 -4.7980 -3.5039 -3.5039 -2.9695 -2.9695 -2.6801 -2.6801 -2.6176 -2.6176 -0.9399 -0.9399 3.3903 3.3903 3.4131 3.4131 3.4882 3.4882 8.3696 8.3696 8.4384 8.4384 8.6126 8.6126 10.9771 10.9771 11.0042 11.0042 12.5778 12.5778 13.5974 13.5974 k = 0.6917-0.1445-0.4821 ( 3774 PWs) bands (ev): -18.0629 -18.0629 -18.0496 -18.0496 -14.9940 -14.9940 -5.0777 -5.0777 -4.7873 -4.7873 -3.4952 -3.4952 -2.9547 -2.9547 -2.6688 -2.6688 -2.6081 -2.6081 -0.9314 -0.9314 3.3879 3.3879 3.4113 3.4113 3.4834 3.4834 8.3614 8.3614 8.4432 8.4432 8.6124 8.6124 10.9618 10.9618 11.0099 11.0099 12.5299 12.5299 13.5555 13.5555 k = 0.6853-0.1347-0.4630 ( 3774 PWs) bands (ev): -18.0673 -18.0673 -18.0540 -18.0540 -14.9919 -14.9919 -5.0686 -5.0686 -4.7760 -4.7760 -3.4868 -3.4868 -2.9393 -2.9393 -2.6573 -2.6573 -2.5983 -2.5983 -0.9223 -0.9223 3.3854 3.3854 3.4093 3.4093 3.4781 3.4781 8.3511 8.3511 8.4485 8.4485 8.6131 8.6131 10.9492 10.9492 11.0199 11.0199 12.4817 12.4817 13.5119 13.5119 k = 0.6789-0.1250-0.4438 ( 3772 PWs) bands (ev): -18.0717 -18.0717 -18.0585 -18.0585 -14.9898 -14.9898 -5.0593 -5.0593 -4.7644 -4.7644 -3.4784 -3.4784 -2.9232 -2.9232 -2.6456 -2.6456 -2.5883 -2.5883 -0.9127 -0.9127 3.3828 3.3828 3.4073 3.4073 3.4726 3.4726 8.3388 8.3388 8.4544 8.4544 8.6144 8.6144 10.9406 10.9406 11.0330 11.0330 12.4337 12.4337 13.4669 13.4669 k = 0.6725-0.1152-0.4247 ( 3774 PWs) bands (ev): -18.0761 -18.0761 -18.0631 -18.0631 -14.9876 -14.9876 -5.0499 -5.0499 -4.7523 -4.7523 -3.4702 -3.4702 -2.9064 -2.9064 -2.6336 -2.6336 -2.5781 -2.5781 -0.9028 -0.9028 3.3801 3.3801 3.4051 3.4051 3.4668 3.4668 8.3242 8.3242 8.4605 8.4605 8.6162 8.6162 10.9361 10.9361 11.0490 11.0490 12.3870 12.3870 13.4208 13.4208 k = 0.6661-0.1054-0.4056 ( 3770 PWs) bands (ev): -18.0806 -18.0806 -18.0678 -18.0678 -14.9854 -14.9854 -5.0406 -5.0406 -4.7399 -4.7399 -3.4621 -3.4621 -2.8890 -2.8890 -2.6214 -2.6214 -2.5678 -2.5678 -0.8927 -0.8927 3.3772 3.3772 3.4029 3.4029 3.4609 3.4609 8.3074 8.3074 8.4667 8.4667 8.6182 8.6182 10.9358 10.9358 11.0676 11.0676 12.3422 12.3422 13.3738 13.3738 k = 0.6597-0.0956-0.3865 ( 3764 PWs) bands (ev): -18.0852 -18.0852 -18.0725 -18.0725 -14.9832 -14.9832 -5.0314 -5.0314 -4.7272 -4.7272 -3.4540 -3.4540 -2.8710 -2.8710 -2.6089 -2.6089 -2.5573 -2.5573 -0.8826 -0.8826 3.3743 3.3743 3.4006 3.4006 3.4550 3.4550 8.2884 8.2884 8.4730 8.4730 8.6202 8.6202 10.9398 10.9398 11.0886 11.0886 12.3002 12.3002 13.3262 13.3262 k = 0.6533-0.0859-0.3674 ( 3762 PWs) bands (ev): -18.0897 -18.0897 -18.0773 -18.0773 -14.9810 -14.9810 -5.0224 -5.0224 -4.7142 -4.7142 -3.4459 -3.4459 -2.8524 -2.8524 -2.5962 -2.5962 -2.5468 -2.5468 -0.8727 -0.8727 3.3712 3.3712 3.3982 3.3982 3.4492 3.4492 8.2671 8.2671 8.4791 8.4791 8.6219 8.6219 10.9480 10.9480 11.1118 11.1118 12.2617 12.2617 13.2783 13.2783 k = 0.6469-0.0761-0.3483 ( 3764 PWs) bands (ev): -18.0942 -18.0942 -18.0821 -18.0821 -14.9788 -14.9788 -5.0136 -5.0136 -4.7010 -4.7010 -3.4378 -3.4378 -2.8334 -2.8334 -2.5833 -2.5833 -2.5361 -2.5361 -0.8631 -0.8631 3.3680 3.3680 3.3958 3.3958 3.4437 3.4437 8.2436 8.2436 8.4851 8.4851 8.6231 8.6231 10.9603 10.9603 11.1369 11.1369 12.2274 12.2274 13.2304 13.2304 k = 0.6405-0.0663-0.3292 ( 3766 PWs) bands (ev): -18.0987 -18.0987 -18.0869 -18.0869 -14.9766 -14.9766 -5.0052 -5.0052 -4.6877 -4.6877 -3.4297 -3.4297 -2.8139 -2.8139 -2.5701 -2.5701 -2.5254 -2.5254 -0.8539 -0.8539 3.3646 3.3646 3.3934 3.3934 3.4385 3.4385 8.2179 8.2179 8.4908 8.4908 8.6234 8.6234 10.9768 10.9768 11.1636 11.1636 12.1980 12.1980 13.1829 13.1829 k = 0.6342-0.0565-0.3101 ( 3768 PWs) bands (ev): -18.1032 -18.1032 -18.0916 -18.0916 -14.9744 -14.9744 -4.9973 -4.9973 -4.6744 -4.6744 -3.4215 -3.4215 -2.7941 -2.7941 -2.5568 -2.5568 -2.5146 -2.5146 -0.8454 -0.8454 3.3611 3.3611 3.3912 3.3912 3.4337 3.4337 8.1902 8.1902 8.4961 8.4961 8.6229 8.6229 10.9971 10.9971 11.1916 11.1916 12.1740 12.1740 13.1364 13.1364 k = 0.6278-0.0467-0.2910 ( 3766 PWs) bands (ev): -18.1076 -18.1076 -18.0964 -18.0964 -14.9723 -14.9723 -4.9898 -4.9898 -4.6610 -4.6610 -3.4133 -3.4133 -2.7741 -2.7741 -2.5433 -2.5433 -2.5038 -2.5038 -0.8376 -0.8376 3.3573 3.3573 3.3891 3.3891 3.4294 3.4294 8.1604 8.1604 8.5010 8.5010 8.6213 8.6213 11.0212 11.0212 11.2203 11.2203 12.1558 12.1558 13.0913 13.0913 k = 0.6214-0.0370-0.2719 ( 3772 PWs) bands (ev): -18.1119 -18.1119 -18.1010 -18.1010 -14.9702 -14.9702 -4.9827 -4.9827 -4.6478 -4.6478 -3.4050 -3.4050 -2.7540 -2.7540 -2.5297 -2.5297 -2.4928 -2.4928 -0.8306 -0.8306 3.3534 3.3534 3.3873 3.3873 3.4255 3.4255 8.1288 8.1288 8.5054 8.5054 8.6186 8.6186 11.0489 11.0489 11.2493 11.2493 12.1437 12.1437 13.0483 13.0483 k = 0.6150-0.0272-0.2528 ( 3772 PWs) bands (ev): -18.1161 -18.1161 -18.1056 -18.1056 -14.9681 -14.9681 -4.9762 -4.9762 -4.6347 -4.6347 -3.3967 -3.3967 -2.7339 -2.7339 -2.5160 -2.5160 -2.4818 -2.4818 -0.8246 -0.8246 3.3494 3.3494 3.3858 3.3858 3.4221 3.4221 8.0956 8.0956 8.5092 8.5092 8.6149 8.6149 11.0800 11.0800 11.2779 11.2779 12.1380 12.1380 13.0081 13.0081 k = 0.6086-0.0174-0.2337 ( 3778 PWs) bands (ev): -18.1202 -18.1202 -18.1100 -18.1100 -14.9661 -14.9661 -4.9703 -4.9703 -4.6219 -4.6219 -3.3884 -3.3884 -2.7140 -2.7140 -2.5023 -2.5023 -2.4707 -2.4707 -0.8196 -0.8196 3.3453 3.3453 3.3847 3.3847 3.4191 3.4191 8.0610 8.0610 8.5125 8.5125 8.6100 8.6100 11.1143 11.1143 11.3057 11.3057 12.1386 12.1386 12.9718 12.9718 k = 0.6022-0.0076-0.2146 ( 3774 PWs) bands (ev): -18.1241 -18.1241 -18.1143 -18.1143 -14.9642 -14.9642 -4.9648 -4.9648 -4.6094 -4.6094 -3.3801 -3.3801 -2.6945 -2.6945 -2.4886 -2.4886 -2.4594 -2.4594 -0.8157 -0.8157 3.3412 3.3412 3.3839 3.3839 3.4166 3.4166 8.0252 8.0252 8.5152 8.5152 8.6042 8.6042 11.1514 11.1514 11.3319 11.3319 12.1455 12.1455 12.9401 12.9401 k = 0.5958 0.0022-0.1955 ( 3774 PWs) bands (ev): -18.1279 -18.1279 -18.1185 -18.1185 -14.9623 -14.9623 -4.9599 -4.9599 -4.5973 -4.5973 -3.3719 -3.3719 -2.6755 -2.6755 -2.4750 -2.4750 -2.4479 -2.4479 -0.8129 -0.8129 3.3372 3.3372 3.3836 3.3836 3.4144 3.4144 7.9886 7.9886 8.5173 8.5173 8.5976 8.5976 11.1911 11.1911 11.3558 11.3558 12.1586 12.1586 12.9140 12.9140 k = 0.5894 0.0119-0.1764 ( 3774 PWs) bands (ev): -18.1316 -18.1316 -18.1224 -18.1224 -14.9606 -14.9606 -4.9555 -4.9555 -4.5857 -4.5857 -3.3638 -3.3638 -2.6572 -2.6572 -2.4617 -2.4617 -2.4362 -2.4362 -0.8111 -0.8111 3.3333 3.3333 3.3835 3.3835 3.4125 3.4125 7.9515 7.9515 8.5189 8.5189 8.5903 8.5903 11.2330 11.2330 11.3767 11.3767 12.1775 12.1775 12.8945 12.8945 k = 0.5831 0.0217-0.1573 ( 3778 PWs) bands (ev): -18.1351 -18.1351 -18.1262 -18.1262 -14.9589 -14.9589 -4.9516 -4.9516 -4.5746 -4.5746 -3.3559 -3.3559 -2.6397 -2.6397 -2.4489 -2.4489 -2.4241 -2.4241 -0.8104 -0.8104 3.3297 3.3297 3.3838 3.3838 3.4110 3.4110 7.9143 7.9143 8.5199 8.5199 8.5826 8.5826 11.2765 11.2765 11.3943 11.3943 12.2021 12.2021 12.8822 12.8822 k = 0.5767 0.0315-0.1382 ( 3782 PWs) bands (ev): -18.1383 -18.1383 -18.1298 -18.1298 -14.9573 -14.9573 -4.9482 -4.9482 -4.5641 -4.5641 -3.3483 -3.3483 -2.6233 -2.6233 -2.4365 -2.4365 -2.4117 -2.4117 -0.8107 -0.8107 3.3263 3.3263 3.3843 3.3843 3.4097 3.4097 7.8775 7.8775 8.5203 8.5203 8.5746 8.5746 11.3210 11.3210 11.4082 11.4082 12.2318 12.2318 12.8778 12.8778 k = 0.5703 0.0413-0.1191 ( 3788 PWs) bands (ev): -18.1414 -18.1414 -18.1332 -18.1332 -14.9558 -14.9558 -4.9451 -4.9451 -4.5543 -4.5543 -3.3410 -3.3410 -2.6080 -2.6080 -2.4249 -2.4249 -2.3990 -2.3990 -0.8119 -0.8119 3.3232 3.3232 3.3849 3.3849 3.4087 3.4087 7.8414 7.8414 8.5204 8.5204 8.5665 8.5665 11.3654 11.3654 11.4190 11.4190 12.2663 12.2663 12.8811 12.8811 k = 0.5639 0.0511-0.1000 ( 3788 PWs) bands (ev): -18.1442 -18.1442 -18.1363 -18.1363 -14.9545 -14.9545 -4.9425 -4.9425 -4.5452 -4.5452 -3.3341 -3.3341 -2.5940 -2.5940 -2.4141 -2.4141 -2.3861 -2.3861 -0.8138 -0.8138 3.3205 3.3205 3.3858 3.3858 3.4080 3.4080 7.8066 7.8066 8.5200 8.5200 8.5586 8.5586 11.4041 11.4041 11.4317 11.4317 12.3053 12.3053 12.8917 12.8917 k = 0.5575 0.0608-0.0809 ( 3786 PWs) bands (ev): -18.1468 -18.1468 -18.1392 -18.1392 -14.9532 -14.9532 -4.9403 -4.9403 -4.5368 -4.5368 -3.3277 -3.3277 -2.5814 -2.5814 -2.4041 -2.4041 -2.3733 -2.3733 -0.8163 -0.8163 3.3180 3.3180 3.3867 3.3867 3.4075 3.4075 7.7734 7.7734 8.5193 8.5193 8.5509 8.5509 11.4182 11.4182 11.4647 11.4647 12.3482 12.3482 12.9080 12.9080 k = 0.5511 0.0706-0.0618 ( 3788 PWs) bands (ev): -18.1492 -18.1492 -18.1418 -18.1418 -14.9521 -14.9521 -4.9384 -4.9384 -4.5293 -4.5293 -3.3218 -3.3218 -2.5701 -2.5701 -2.3950 -2.3950 -2.3606 -2.3606 -0.8194 -0.8194 3.3159 3.3159 3.3876 3.3876 3.4073 3.4073 7.7424 7.7424 8.5182 8.5182 8.5437 8.5437 11.4191 11.4191 11.5066 11.5066 12.3948 12.3948 12.9273 12.9273 k = 0.5447 0.0804-0.0427 ( 3788 PWs) bands (ev): -18.1513 -18.1513 -18.1442 -18.1442 -14.9511 -14.9511 -4.9369 -4.9369 -4.5225 -4.5225 -3.3164 -3.3164 -2.5603 -2.5603 -2.3867 -2.3867 -2.3486 -2.3486 -0.8226 -0.8226 3.3141 3.3141 3.3884 3.3884 3.4072 3.4072 7.7138 7.7138 8.5169 8.5169 8.5373 8.5373 11.4163 11.4163 11.5476 11.5476 12.4447 12.4447 12.9455 12.9455 k = 0.5383 0.0902-0.0236 ( 3788 PWs) bands (ev): -18.1532 -18.1532 -18.1462 -18.1462 -14.9502 -14.9502 -4.9356 -4.9356 -4.5166 -4.5166 -3.3117 -3.3117 -2.5518 -2.5518 -2.3795 -2.3795 -2.3374 -2.3374 -0.8260 -0.8260 3.3126 3.3126 3.3892 3.3892 3.4074 3.4074 7.6882 7.6882 8.5153 8.5153 8.5316 8.5316 11.4116 11.4116 11.5858 11.5858 12.4976 12.4976 12.9577 12.9577 k = 0.5319 0.1000-0.0045 ( 3792 PWs) bands (ev): -18.1547 -18.1547 -18.1479 -18.1479 -14.9494 -14.9494 -4.9345 -4.9345 -4.5116 -4.5116 -3.3076 -3.3076 -2.5447 -2.5447 -2.3732 -2.3732 -2.3273 -2.3273 -0.8293 -0.8293 3.3113 3.3113 3.3898 3.3898 3.4076 3.4076 7.6659 7.6659 8.5135 8.5135 8.5270 8.5270 11.4061 11.4061 11.6202 11.6202 12.5531 12.5531 12.9618 12.9618 k = 0.5256 0.1097 0.0146 ( 3792 PWs) bands (ev): -18.1560 -18.1560 -18.1494 -18.1494 -14.9488 -14.9488 -4.9337 -4.9337 -4.5075 -4.5075 -3.3042 -3.3042 -2.5390 -2.5390 -2.3680 -2.3680 -2.3186 -2.3186 -0.8322 -0.8322 3.3104 3.3104 3.3903 3.3903 3.4080 3.4080 7.6472 7.6472 8.5116 8.5116 8.5235 8.5235 11.4004 11.4004 11.6498 11.6498 12.6109 12.6109 12.9594 12.9594 k = 0.5192 0.1195 0.0337 ( 3798 PWs) bands (ev): -18.1571 -18.1571 -18.1505 -18.1505 -14.9483 -14.9483 -4.9331 -4.9331 -4.5042 -4.5042 -3.3015 -3.3015 -2.5346 -2.5346 -2.3639 -2.3639 -2.3116 -2.3116 -0.8347 -0.8347 3.3096 3.3096 3.3907 3.3907 3.4083 3.4083 7.6324 7.6324 8.5096 8.5096 8.5211 8.5211 11.3954 11.3954 11.6737 11.6737 12.6702 12.6702 12.9527 12.9527 k = 0.5128 0.1293 0.0528 ( 3796 PWs) bands (ev): -18.1578 -18.1578 -18.1513 -18.1513 -14.9480 -14.9480 -4.9326 -4.9326 -4.5019 -4.5019 -3.2996 -3.2996 -2.5315 -2.5315 -2.3609 -2.3609 -2.3065 -2.3065 -0.8366 -0.8366 3.3091 3.3091 3.3910 3.3910 3.4086 3.4086 7.6217 7.6217 8.5080 8.5080 8.5195 8.5195 11.3914 11.3914 11.6913 11.6913 12.7297 12.7297 12.9419 12.9419 k = 0.5064 0.1391 0.0719 ( 3802 PWs) bands (ev): -18.1582 -18.1582 -18.1518 -18.1518 -14.9478 -14.9478 -4.9324 -4.9324 -4.5005 -4.5005 -3.2985 -3.2985 -2.5296 -2.5296 -2.3591 -2.3591 -2.3033 -2.3033 -0.8378 -0.8378 3.3088 3.3088 3.3911 3.3911 3.4088 3.4088 7.6151 7.6151 8.5069 8.5069 8.5187 8.5187 11.3889 11.3889 11.7021 11.7021 12.7852 12.7852 12.9221 12.9221 k = 0.5000 0.1488 0.0910 ( 3802 PWs) bands (ev): -18.1584 -18.1584 -18.1520 -18.1520 -14.9477 -14.9477 -4.9323 -4.9323 -4.5001 -4.5001 -3.2981 -3.2981 -2.5290 -2.5290 -2.3585 -2.3585 -2.3022 -2.3022 -0.8382 -0.8382 3.3087 3.3087 3.3912 3.3912 3.4089 3.4089 7.6130 7.6130 8.5065 8.5065 8.5184 8.5184 11.3880 11.3880 11.7057 11.7057 12.8157 12.8157 12.9035 12.9035 k = 0.5000 0.1488 0.0910 ( 3802 PWs) bands (ev): -18.1584 -18.1584 -18.1520 -18.1520 -14.9477 -14.9477 -4.9323 -4.9323 -4.5001 -4.5001 -3.2981 -3.2981 -2.5290 -2.5290 -2.3585 -2.3585 -2.3022 -2.3022 -0.8382 -0.8382 3.3087 3.3087 3.3912 3.3912 3.4089 3.4089 7.6130 7.6130 8.5065 8.5065 8.5184 8.5184 11.3880 11.3880 11.7057 11.7057 12.8157 12.8157 12.9035 12.9035 k = 0.4792 0.1426 0.0872 ( 3796 PWs) bands (ev): -18.1626 -18.1626 -18.1477 -18.1477 -14.9477 -14.9477 -4.9330 -4.9330 -4.4995 -4.4995 -3.2984 -3.2984 -2.5281 -2.5281 -2.3586 -2.3586 -2.3021 -2.3021 -0.8387 -0.8387 3.3086 3.3086 3.3911 3.3911 3.4088 3.4088 7.6137 7.6137 8.5068 8.5068 8.5187 8.5187 11.3847 11.3847 11.7052 11.7052 12.8125 12.8125 12.8965 12.8965 k = 0.4583 0.1364 0.0834 ( 3796 PWs) bands (ev): -18.1688 -18.1688 -18.1414 -18.1414 -14.9478 -14.9478 -4.9349 -4.9349 -4.4979 -4.4979 -3.2993 -3.2993 -2.5253 -2.5253 -2.3589 -2.3589 -2.3018 -2.3018 -0.8400 -0.8400 3.3083 3.3083 3.3908 3.3908 3.4087 3.4087 7.6158 7.6158 8.5077 8.5077 8.5196 8.5196 11.3745 11.3745 11.7040 11.7040 12.8039 12.8039 12.8766 12.8766 k = 0.4375 0.1302 0.0796 ( 3790 PWs) bands (ev): -18.1752 -18.1752 -18.1349 -18.1349 -14.9479 -14.9479 -4.9381 -4.9381 -4.4952 -4.4952 -3.3007 -3.3007 -2.5208 -2.5208 -2.3595 -2.3595 -2.3012 -2.3012 -0.8423 -0.8423 3.3078 3.3078 3.3903 3.3903 3.4085 3.4085 7.6193 7.6193 8.5091 8.5091 8.5212 8.5212 11.3568 11.3568 11.7035 11.7035 12.7916 12.7916 12.8467 12.8467 k = 0.4167 0.1240 0.0758 ( 3790 PWs) bands (ev): -18.1816 -18.1816 -18.1284 -18.1284 -14.9481 -14.9481 -4.9424 -4.9424 -4.4917 -4.4917 -3.3027 -3.3027 -2.5147 -2.5147 -2.3602 -2.3602 -2.3005 -2.3005 -0.8454 -0.8454 3.3071 3.3071 3.3896 3.3896 3.4082 3.4082 7.6241 7.6241 8.5110 8.5110 8.5233 8.5233 11.3308 11.3308 11.7051 11.7051 12.7780 12.7780 12.8100 12.8100 k = 0.3958 0.1178 0.0721 ( 3787 PWs) bands (ev): -18.1879 -18.1879 -18.1219 -18.1219 -14.9483 -14.9483 -4.9477 -4.9477 -4.4873 -4.4873 -3.3052 -3.3052 -2.5069 -2.5069 -2.3610 -2.3610 -2.2995 -2.2995 -0.8493 -0.8493 3.3062 3.3062 3.3887 3.3887 3.4078 3.4078 7.6302 7.6302 8.5134 8.5134 8.5260 8.5260 11.2964 11.2964 11.7100 11.7100 12.7648 12.7648 12.7692 12.7692 k = 0.3750 0.1116 0.0683 ( 3781 PWs) bands (ev): -18.1940 -18.1940 -18.1156 -18.1156 -14.9485 -14.9485 -4.9538 -4.9538 -4.4822 -4.4822 -3.3081 -3.3081 -2.4977 -2.4977 -2.3620 -2.3620 -2.2985 -2.2985 -0.8540 -0.8540 3.3051 3.3051 3.3878 3.3878 3.4073 3.4073 7.6376 7.6376 8.5163 8.5163 8.5292 8.5292 11.2542 11.2542 11.7191 11.7191 12.7261 12.7261 12.7532 12.7532 k = 0.3542 0.1054 0.0645 ( 3772 PWs) bands (ev): -18.1999 -18.1999 -18.1093 -18.1093 -14.9488 -14.9488 -4.9606 -4.9606 -4.4766 -4.4766 -3.3113 -3.3113 -2.4873 -2.4873 -2.3631 -2.3631 -2.2973 -2.2973 -0.8594 -0.8594 3.3039 3.3039 3.3866 3.3866 3.4068 3.4068 7.6461 7.6461 8.5196 8.5196 8.5328 8.5328 11.2051 11.2051 11.7325 11.7325 12.6821 12.6821 12.7434 12.7434 k = 0.3333 0.0992 0.0607 ( 3772 PWs) bands (ev): -18.2056 -18.2056 -18.1033 -18.1033 -14.9491 -14.9491 -4.9680 -4.9680 -4.4706 -4.4706 -3.3148 -3.3148 -2.4758 -2.4758 -2.3643 -2.3643 -2.2961 -2.2961 -0.8654 -0.8654 3.3025 3.3025 3.3854 3.3854 3.4063 3.4063 7.6556 7.6556 8.5233 8.5233 8.5368 8.5368 11.1508 11.1508 11.7499 11.7499 12.6384 12.6384 12.7132 12.7132 k = 0.3125 0.0930 0.0569 ( 3781 PWs) bands (ev): -18.2111 -18.2111 -18.0975 -18.0975 -14.9495 -14.9495 -4.9758 -4.9758 -4.4643 -4.4643 -3.3184 -3.3184 -2.4633 -2.4633 -2.3655 -2.3655 -2.2948 -2.2948 -0.8720 -0.8720 3.3010 3.3010 3.3841 3.3841 3.4056 3.4056 7.6661 7.6661 8.5273 8.5273 8.5412 8.5412 11.0926 11.0926 11.7708 11.7708 12.5955 12.5955 12.6688 12.6688 k = 0.2917 0.0868 0.0531 ( 3775 PWs) bands (ev): -18.2164 -18.2164 -18.0919 -18.0919 -14.9498 -14.9498 -4.9837 -4.9837 -4.4579 -4.4579 -3.3222 -3.3222 -2.4502 -2.4502 -2.3668 -2.3668 -2.2934 -2.2934 -0.8791 -0.8791 3.2993 3.2993 3.3828 3.3828 3.4050 3.4050 7.6773 7.6773 8.5315 8.5315 8.5458 8.5458 11.0321 11.0321 11.7948 11.7948 12.5540 12.5540 12.6260 12.6260 k = 0.2708 0.0806 0.0493 ( 3775 PWs) bands (ev): -18.2214 -18.2214 -18.0865 -18.0865 -14.9502 -14.9502 -4.9917 -4.9917 -4.4515 -4.4515 -3.3261 -3.3261 -2.4365 -2.4365 -2.3680 -2.3680 -2.2921 -2.2921 -0.8865 -0.8865 3.2977 3.2977 3.3814 3.3814 3.4043 3.4043 7.6892 7.6892 8.5358 8.5358 8.5506 8.5506 10.9706 10.9706 11.8214 11.8214 12.5143 12.5143 12.5851 12.5851 k = 0.2500 0.0744 0.0455 ( 3784 PWs) bands (ev): -18.2261 -18.2261 -18.0815 -18.0815 -14.9506 -14.9506 -4.9997 -4.9997 -4.4451 -4.4451 -3.3299 -3.3299 -2.4227 -2.4227 -2.3692 -2.3692 -2.2908 -2.2908 -0.8942 -0.8942 3.2959 3.2959 3.3800 3.3800 3.4036 3.4036 7.7016 7.7016 8.5403 8.5403 8.5554 8.5554 10.9093 10.9093 11.8498 11.8498 12.4767 12.4767 12.5465 12.5465 k = 0.2292 0.0682 0.0417 ( 3778 PWs) bands (ev): -18.2305 -18.2305 -18.0767 -18.0767 -14.9509 -14.9509 -5.0075 -5.0075 -4.4390 -4.4390 -3.3336 -3.3336 -2.4087 -2.4087 -2.3704 -2.3704 -2.2895 -2.2895 -0.9019 -0.9019 3.2942 3.2942 3.3787 3.3787 3.4030 3.4030 7.7142 7.7142 8.5448 8.5448 8.5603 8.5603 10.8492 10.8492 11.8796 11.8796 12.4414 12.4414 12.5104 12.5104 k = 0.2083 0.0620 0.0379 ( 3769 PWs) bands (ev): -18.2346 -18.2346 -18.0723 -18.0723 -14.9513 -14.9513 -5.0149 -5.0149 -4.4331 -4.4331 -3.3372 -3.3372 -2.3950 -2.3950 -2.3715 -2.3715 -2.2883 -2.2883 -0.9097 -0.9097 3.2924 3.2924 3.3773 3.3773 3.4023 3.4023 7.7268 7.7268 8.5492 8.5492 8.5652 8.5652 10.7914 10.7914 11.9101 11.9101 12.4088 12.4088 12.4771 12.4771 k = 0.1875 0.0558 0.0341 ( 3769 PWs) bands (ev): -18.2383 -18.2383 -18.0682 -18.0682 -14.9516 -14.9516 -5.0220 -5.0220 -4.4276 -4.4276 -3.3406 -3.3406 -2.3818 -2.3818 -2.3726 -2.3726 -2.2872 -2.2872 -0.9173 -0.9173 3.2907 3.2907 3.3761 3.3761 3.4017 3.4017 7.7393 7.7393 8.5535 8.5535 8.5698 8.5698 10.7366 10.7366 11.9407 11.9407 12.3788 12.3788 12.4467 12.4467 k = 0.1667 0.0496 0.0303 ( 3769 PWs) bands (ev): -18.2417 -18.2417 -18.0645 -18.0645 -14.9520 -14.9520 -5.0285 -5.0285 -4.4225 -4.4225 -3.3437 -3.3437 -2.3736 -2.3736 -2.3691 -2.3691 -2.2861 -2.2861 -0.9246 -0.9246 3.2891 3.2891 3.3749 3.3749 3.4011 3.4011 7.7514 7.7514 8.5575 8.5575 8.5743 8.5743 10.6855 10.6855 11.9708 11.9708 12.3517 12.3517 12.4193 12.4193 k = 0.1458 0.0434 0.0265 ( 3770 PWs) bands (ev): -18.2447 -18.2447 -18.0612 -18.0612 -14.9523 -14.9523 -5.0344 -5.0344 -4.4179 -4.4179 -3.3466 -3.3466 -2.3744 -2.3744 -2.3574 -2.3574 -2.2852 -2.2852 -0.9315 -0.9315 3.2875 3.2875 3.3739 3.3739 3.4005 3.4005 7.7629 7.7629 8.5613 8.5613 8.5784 8.5784 10.6388 10.6388 11.9997 11.9997 12.3275 12.3275 12.3951 12.3951 k = 0.1250 0.0372 0.0228 ( 3782 PWs) bands (ev): -18.2473 -18.2473 -18.0583 -18.0583 -14.9526 -14.9526 -5.0397 -5.0397 -4.4139 -4.4139 -3.3491 -3.3491 -2.3752 -2.3752 -2.3467 -2.3467 -2.2843 -2.2843 -0.9378 -0.9378 3.2861 3.2861 3.3729 3.3729 3.4000 3.4000 7.7734 7.7734 8.5647 8.5647 8.5821 8.5821 10.5971 10.5971 12.0266 12.0266 12.3064 12.3064 12.3742 12.3742 k = 0.1042 0.0310 0.0190 ( 3785 PWs) bands (ev): -18.2495 -18.2495 -18.0559 -18.0559 -14.9528 -14.9528 -5.0443 -5.0443 -4.4103 -4.4103 -3.3513 -3.3513 -2.3759 -2.3759 -2.3373 -2.3373 -2.2836 -2.2836 -0.9434 -0.9434 3.2849 3.2849 3.3721 3.3721 3.3995 3.3995 7.7828 7.7828 8.5677 8.5677 8.5854 8.5854 10.5610 10.5610 12.0508 12.0508 12.2884 12.2884 12.3565 12.3565 k = 0.0833 0.0248 0.0152 ( 3791 PWs) bands (ev): -18.2514 -18.2514 -18.0538 -18.0538 -14.9530 -14.9530 -5.0481 -5.0481 -4.4074 -4.4074 -3.3532 -3.3532 -2.3764 -2.3764 -2.3294 -2.3294 -2.2830 -2.2830 -0.9482 -0.9482 3.2839 3.2839 3.3714 3.3714 3.3992 3.3992 7.7909 7.7909 8.5703 8.5703 8.5882 8.5882 10.5307 10.5307 12.0716 12.0716 12.2736 12.2736 12.3422 12.3422 k = 0.0625 0.0186 0.0114 ( 3785 PWs) bands (ev): -18.2528 -18.2528 -18.0522 -18.0522 -14.9532 -14.9532 -5.0512 -5.0512 -4.4051 -4.4051 -3.3546 -3.3546 -2.3769 -2.3769 -2.3231 -2.3231 -2.2825 -2.2825 -0.9520 -0.9520 3.2830 3.2830 3.3709 3.3709 3.3989 3.3989 7.7973 7.7973 8.5723 8.5723 8.5904 8.5904 10.5068 10.5068 12.0885 12.0885 12.2621 12.2621 12.3312 12.3312 k = 0.0417 0.0124 0.0076 ( 3773 PWs) bands (ev): -18.2539 -18.2539 -18.0511 -18.0511 -14.9533 -14.9533 -5.0533 -5.0533 -4.4035 -4.4035 -3.3557 -3.3557 -2.3772 -2.3772 -2.3184 -2.3184 -2.2821 -2.2821 -0.9548 -0.9548 3.2824 3.2824 3.3705 3.3705 3.3987 3.3987 7.8021 7.8021 8.5738 8.5738 8.5920 8.5920 10.4895 10.4895 12.1009 12.1009 12.2538 12.2538 12.3235 12.3235 k = 0.0208 0.0062 0.0038 ( 3782 PWs) bands (ev): -18.2545 -18.2545 -18.0504 -18.0504 -14.9534 -14.9534 -5.0546 -5.0546 -4.4025 -4.4025 -3.3563 -3.3563 -2.3774 -2.3774 -2.3156 -2.3156 -2.2819 -2.2819 -0.9565 -0.9565 3.2821 3.2821 3.3703 3.3703 3.3985 3.3985 7.8050 7.8050 8.5747 8.5747 8.5930 8.5930 10.4790 10.4790 12.1085 12.1085 12.2488 12.2488 12.3190 12.3190 k = 0.0000 0.0000 0.0000 ( 3779 PWs) bands (ev): -18.2547 -18.2547 -18.0501 -18.0501 -14.9534 -14.9534 -5.0551 -5.0551 -4.4021 -4.4021 -3.3565 -3.3565 -2.3775 -2.3775 -2.3147 -2.3147 -2.2819 -2.2819 -0.9571 -0.9571 3.2819 3.2819 3.3702 3.3702 3.3985 3.3985 7.8060 7.8060 8.5750 8.5750 8.5933 8.5933 10.4755 10.4755 12.1110 12.1110 12.2472 12.2472 12.3175 12.3175 k = 0.0000 0.0000 0.0000 ( 3779 PWs) bands (ev): -18.2547 -18.2547 -18.0501 -18.0501 -14.9534 -14.9534 -5.0551 -5.0551 -4.4021 -4.4021 -3.3565 -3.3565 -2.3775 -2.3775 -2.3147 -2.3147 -2.2819 -2.2819 -0.9571 -0.9571 3.2819 3.2819 3.3702 3.3702 3.3985 3.3985 7.8060 7.8060 8.5750 8.5750 8.5933 8.5933 10.4755 10.4755 12.1110 12.1110 12.2472 12.2472 12.3175 12.3175 k = 0.0064-0.0097-0.0190 ( 3785 PWs) bands (ev): -18.2545 -18.2545 -18.0501 -18.0501 -14.9535 -14.9535 -5.0551 -5.0551 -4.4026 -4.4026 -3.3569 -3.3569 -2.3786 -2.3786 -2.3150 -2.3150 -2.2829 -2.2829 -0.9567 -0.9567 3.2823 3.2823 3.3704 3.3704 3.3986 3.3986 7.8071 7.8071 8.5738 8.5738 8.5921 8.5921 10.4805 10.4805 12.1127 12.1127 12.2464 12.2464 12.3170 12.3170 k = 0.0127-0.0195-0.0380 ( 3783 PWs) bands (ev): -18.2538 -18.2538 -18.0498 -18.0498 -14.9537 -14.9537 -5.0552 -5.0552 -4.4041 -4.4041 -3.3581 -3.3581 -2.3818 -2.3818 -2.3161 -2.3161 -2.2859 -2.2859 -0.9555 -0.9555 3.2835 3.2835 3.3710 3.3710 3.3990 3.3990 7.8104 7.8104 8.5694 8.5694 8.5899 8.5899 10.4953 10.4953 12.1179 12.1179 12.2429 12.2429 12.3171 12.3171 k = 0.0191-0.0292-0.0571 ( 3787 PWs) bands (ev): -18.2528 -18.2528 -18.0494 -18.0494 -14.9539 -14.9539 -5.0553 -5.0553 -4.4065 -4.4065 -3.3602 -3.3602 -2.3873 -2.3873 -2.3184 -2.3184 -2.2905 -2.2905 -0.9534 -0.9534 3.2855 3.2855 3.3721 3.3721 3.3997 3.3997 7.8158 7.8158 8.5599 8.5599 8.5885 8.5885 10.5196 10.5196 12.1261 12.1261 12.2340 12.2340 12.3212 12.3212 k = 0.0254-0.0389-0.0761 ( 3783 PWs) bands (ev): -18.2513 -18.2513 -18.0488 -18.0488 -14.9544 -14.9544 -5.0555 -5.0555 -4.4099 -4.4099 -3.3629 -3.3629 -2.3948 -2.3948 -2.3225 -2.3225 -2.2959 -2.2959 -0.9506 -0.9506 3.2882 3.2882 3.3735 3.3735 3.4006 3.4006 7.8234 7.8234 8.5455 8.5455 8.5885 8.5885 10.5527 10.5527 12.1367 12.1367 12.2183 12.2183 12.3319 12.3319 k = 0.0318-0.0487-0.0951 ( 3781 PWs) bands (ev): -18.2494 -18.2494 -18.0480 -18.0480 -14.9549 -14.9549 -5.0557 -5.0557 -4.4142 -4.4142 -3.3665 -3.3665 -2.4043 -2.4043 -2.3293 -2.3293 -2.3010 -2.3010 -0.9471 -0.9471 3.2915 3.2915 3.3753 3.3753 3.4018 3.4018 7.8331 7.8331 8.5272 8.5272 8.5896 8.5896 10.5937 10.5937 12.1471 12.1471 12.1988 12.1988 12.3496 12.3496 k = 0.0382-0.0584-0.1141 ( 3777 PWs) bands (ev): -18.2471 -18.2471 -18.0471 -18.0471 -14.9555 -14.9555 -5.0559 -5.0559 -4.4195 -4.4195 -3.3707 -3.3707 -2.4158 -2.4158 -2.3394 -2.3394 -2.3053 -2.3053 -0.9429 -0.9429 3.2953 3.2953 3.3775 3.3775 3.4031 3.4031 7.8449 7.8449 8.5061 8.5061 8.5912 8.5912 10.6419 10.6419 12.1447 12.1447 12.1894 12.1894 12.3736 12.3736 k = 0.0445-0.0682-0.1331 ( 3783 PWs) bands (ev): -18.2445 -18.2445 -18.0460 -18.0460 -14.9563 -14.9563 -5.0563 -5.0563 -4.4258 -4.4258 -3.3757 -3.3757 -2.4293 -2.4293 -2.3524 -2.3524 -2.3088 -2.3088 -0.9381 -0.9381 3.2995 3.2995 3.3800 3.3800 3.4046 3.4046 7.8586 7.8586 8.4831 8.4831 8.5934 8.5934 10.6963 10.6963 12.1191 12.1191 12.2015 12.2015 12.4036 12.4036 k = 0.0509-0.0779-0.1522 ( 3777 PWs) bands (ev): -18.2414 -18.2414 -18.0448 -18.0448 -14.9571 -14.9571 -5.0566 -5.0566 -4.4331 -4.4331 -3.3812 -3.3812 -2.4447 -2.4447 -2.3676 -2.3676 -2.3120 -2.3120 -0.9329 -0.9329 3.3040 3.3040 3.3828 3.3828 3.4062 3.4062 7.8742 7.8742 8.4591 8.4591 8.5960 8.5960 10.7558 10.7558 12.0848 12.0848 12.2218 12.2218 12.4392 12.4392 k = 0.0572-0.0876-0.1712 ( 3769 PWs) bands (ev): -18.2379 -18.2379 -18.0434 -18.0434 -14.9581 -14.9581 -5.0571 -5.0571 -4.4413 -4.4413 -3.3873 -3.3873 -2.4622 -2.4622 -2.3843 -2.3843 -2.3152 -2.3152 -0.9273 -0.9273 3.3086 3.3086 3.3858 3.3858 3.4078 3.4078 7.8916 7.8916 8.4348 8.4348 8.5989 8.5989 10.8196 10.8196 12.0472 12.0472 12.2458 12.2458 12.4798 12.4798 k = 0.0636-0.0974-0.1902 ( 3763 PWs) bands (ev): -18.2341 -18.2341 -18.0419 -18.0419 -14.9591 -14.9591 -5.0576 -5.0576 -4.4504 -4.4504 -3.3938 -3.3938 -2.4818 -2.4818 -2.4020 -2.4020 -2.3185 -2.3185 -0.9213 -0.9213 3.3134 3.3134 3.3889 3.3889 3.4095 3.4095 7.9107 7.9107 8.4108 8.4108 8.6023 8.6023 10.8865 10.8865 12.0081 12.0081 12.2722 12.2722 12.5248 12.5248 k = 0.0700-0.1071-0.2092 ( 3759 PWs) bands (ev): -18.2300 -18.2300 -18.0403 -18.0403 -14.9603 -14.9603 -5.0581 -5.0581 -4.4605 -4.4605 -3.4008 -3.4008 -2.5034 -2.5034 -2.4204 -2.4204 -2.3221 -2.3221 -0.9151 -0.9151 3.3181 3.3181 3.3922 3.3922 3.4111 3.4111 7.9313 7.9313 8.3877 8.3877 8.6059 8.6059 10.9558 10.9558 11.9686 11.9686 12.3009 12.3009 12.5728 12.5728 k = 0.0763-0.1168-0.2282 ( 3757 PWs) bands (ev): -18.2255 -18.2255 -18.0386 -18.0386 -14.9615 -14.9615 -5.0587 -5.0587 -4.4715 -4.4715 -3.4080 -3.4080 -2.5272 -2.5272 -2.4390 -2.4390 -2.3260 -2.3260 -0.9088 -0.9088 3.3226 3.3226 3.3953 3.3953 3.4128 3.4128 7.9534 7.9534 8.3659 8.3659 8.6098 8.6098 11.0265 11.0265 11.9293 11.9293 12.3317 12.3317 12.6057 12.6057 k = 0.0827-0.1266-0.2473 ( 3753 PWs) bands (ev): -18.2207 -18.2207 -18.0368 -18.0368 -14.9629 -14.9629 -5.0594 -5.0594 -4.4835 -4.4835 -3.4156 -3.4156 -2.5529 -2.5529 -2.4576 -2.4576 -2.3302 -2.3302 -0.9023 -0.9023 3.3270 3.3270 3.3982 3.3982 3.4146 3.4146 7.9767 7.9767 8.3459 8.3459 8.6140 8.6140 11.0977 11.0977 11.8909 11.8909 12.3645 12.3645 12.5948 12.5948 k = 0.0891-0.1363-0.2663 ( 3755 PWs) bands (ev): -18.2155 -18.2155 -18.0348 -18.0348 -14.9643 -14.9643 -5.0602 -5.0602 -4.4962 -4.4962 -3.4232 -3.4232 -2.5803 -2.5803 -2.4761 -2.4761 -2.3348 -2.3348 -0.8959 -0.8959 3.3312 3.3312 3.4006 3.4006 3.4166 3.4166 8.0011 8.0011 8.3280 8.3280 8.6185 8.6185 11.1686 11.1686 11.8540 11.8540 12.3991 12.3991 12.5787 12.5787 k = 0.0954-0.1460-0.2853 ( 3763 PWs) bands (ev): -18.2102 -18.2102 -18.0328 -18.0328 -14.9658 -14.9658 -5.0610 -5.0610 -4.5098 -4.5098 -3.4309 -3.4309 -2.6094 -2.6094 -2.4944 -2.4944 -2.3398 -2.3398 -0.8895 -0.8895 3.3351 3.3351 3.4023 3.4023 3.4189 3.4189 8.0264 8.0264 8.3124 8.3124 8.6233 8.6233 11.2382 11.2382 11.8189 11.8189 12.4355 12.4355 12.5620 12.5620 k = 0.1018-0.1558-0.3043 ( 3767 PWs) bands (ev): -18.2045 -18.2045 -18.0308 -18.0308 -14.9674 -14.9674 -5.0618 -5.0618 -4.5243 -4.5243 -3.4386 -3.4386 -2.6398 -2.6398 -2.5125 -2.5125 -2.3452 -2.3452 -0.8832 -0.8832 3.3387 3.3387 3.4032 3.4032 3.4215 3.4215 8.0525 8.0525 8.2994 8.2994 8.6283 8.6283 11.3058 11.3058 11.7862 11.7862 12.4725 12.4725 12.5461 12.5461 k = 0.1081-0.1655-0.3233 ( 3761 PWs) bands (ev): -18.1986 -18.1986 -18.0286 -18.0286 -14.9691 -14.9691 -5.0627 -5.0627 -4.5394 -4.5394 -3.4462 -3.4462 -2.6713 -2.6713 -2.5303 -2.5303 -2.3510 -2.3510 -0.8771 -0.8771 3.3421 3.3421 3.4033 3.4033 3.4243 3.4243 8.0789 8.0789 8.2890 8.2890 8.6335 8.6335 11.3704 11.3704 11.7561 11.7561 12.5024 12.5024 12.5387 12.5387 k = 0.1145-0.1753-0.3423 ( 3771 PWs) bands (ev): -18.1925 -18.1925 -18.0265 -18.0265 -14.9708 -14.9708 -5.0637 -5.0637 -4.5552 -4.5552 -3.4535 -3.4535 -2.7036 -2.7036 -2.5478 -2.5478 -2.3572 -2.3572 -0.8712 -0.8712 3.3452 3.3452 3.4027 3.4027 3.4271 3.4271 8.1057 8.1057 8.2815 8.2815 8.6389 8.6389 11.4312 11.4312 11.7289 11.7289 12.4988 12.4988 12.5660 12.5660 k = 0.1209-0.1850-0.3614 ( 3757 PWs) bands (ev): -18.1862 -18.1862 -18.0243 -18.0243 -14.9726 -14.9726 -5.0647 -5.0647 -4.5717 -4.5717 -3.4606 -3.4606 -2.7366 -2.7366 -2.5650 -2.5650 -2.3639 -2.3639 -0.8655 -0.8655 3.3479 3.3479 3.4015 3.4015 3.4299 3.4299 8.1324 8.1324 8.2769 8.2769 8.6444 8.6444 11.4873 11.4873 11.7051 11.7051 12.4817 12.4817 12.6075 12.6075 k = 0.1272-0.1947-0.3804 ( 3765 PWs) bands (ev): -18.1797 -18.1797 -18.0221 -18.0221 -14.9745 -14.9745 -5.0657 -5.0657 -4.5887 -4.5887 -3.4673 -3.4673 -2.7700 -2.7700 -2.5819 -2.5819 -2.3709 -2.3709 -0.8602 -0.8602 3.3503 3.3503 3.4000 3.4000 3.4324 3.4324 8.1586 8.1586 8.2752 8.2752 8.6502 8.6502 11.5379 11.5379 11.6848 11.6848 12.4624 12.4624 12.6515 12.6515 k = 0.1336-0.2045-0.3994 ( 3769 PWs) bands (ev): -18.1730 -18.1730 -18.0199 -18.0199 -14.9764 -14.9764 -5.0668 -5.0668 -4.6062 -4.6062 -3.4736 -3.4736 -2.8037 -2.8037 -2.5984 -2.5984 -2.3784 -2.3784 -0.8552 -0.8552 3.3524 3.3524 3.3981 3.3981 3.4347 3.4347 8.1840 8.1840 8.2769 8.2769 8.6561 8.6561 11.5819 11.5819 11.6686 11.6686 12.4419 12.4419 12.6954 12.6954 k = 0.1399-0.2142-0.4184 ( 3779 PWs) bands (ev): -18.1662 -18.1662 -18.0177 -18.0177 -14.9783 -14.9783 -5.0679 -5.0679 -4.6241 -4.6241 -3.4794 -3.4794 -2.8374 -2.8374 -2.6145 -2.6145 -2.3863 -2.3863 -0.8506 -0.8506 3.3540 3.3540 3.3961 3.3961 3.4367 3.4367 8.2079 8.2079 8.2821 8.2821 8.6621 8.6621 11.6172 11.6172 11.6582 11.6582 12.4205 12.4205 12.7353 12.7353 k = 0.1463-0.2239-0.4374 ( 3775 PWs) bands (ev): -18.1594 -18.1594 -18.0155 -18.0155 -14.9802 -14.9802 -5.0690 -5.0690 -4.6423 -4.6423 -3.4847 -3.4847 -2.8710 -2.8710 -2.6303 -2.6303 -2.3947 -2.3947 -0.8464 -0.8464 3.3552 3.3552 3.3941 3.3941 3.4384 3.4384 8.2294 8.2294 8.2914 8.2914 8.6683 8.6683 11.6341 11.6341 11.6630 11.6630 12.3983 12.3983 12.7631 12.7631 k = 0.1527-0.2337-0.4565 ( 3767 PWs) bands (ev): -18.1524 -18.1524 -18.0134 -18.0134 -14.9822 -14.9822 -5.0701 -5.0701 -4.6606 -4.6606 -3.4895 -3.4895 -2.9042 -2.9042 -2.6458 -2.6458 -2.4035 -2.4035 -0.8426 -0.8426 3.3557 3.3557 3.3924 3.3924 3.4399 3.4399 8.2478 8.2478 8.3053 8.3053 8.6745 8.6745 11.6339 11.6339 11.6818 11.6818 12.3754 12.3754 12.7741 12.7741 k = 0.1590-0.2434-0.4755 ( 3769 PWs) bands (ev): -18.1454 -18.1454 -18.0113 -18.0113 -14.9842 -14.9842 -5.0712 -5.0712 -4.6791 -4.6791 -3.4937 -3.4937 -2.9370 -2.9370 -2.6608 -2.6608 -2.4127 -2.4127 -0.8392 -0.8392 3.3557 3.3557 3.3910 3.3910 3.4410 3.4410 8.2635 8.2635 8.3229 8.3229 8.6807 8.6807 11.6336 11.6336 11.6978 11.6978 12.3518 12.3518 12.7772 12.7772 k = 0.1654-0.2531-0.4945 ( 3767 PWs) bands (ev): -18.1383 -18.1383 -18.0093 -18.0093 -14.9862 -14.9862 -5.0723 -5.0723 -4.6975 -4.6975 -3.4975 -3.4975 -2.9691 -2.9691 -2.6755 -2.6755 -2.4223 -2.4223 -0.8363 -0.8363 3.3549 3.3549 3.3901 3.3901 3.4419 3.4419 8.2774 8.2774 8.3430 8.3430 8.6869 8.6869 11.6365 11.6365 11.7083 11.7083 12.3277 12.3277 12.7797 12.7797 k = 0.1717-0.2629-0.5135 ( 3763 PWs) bands (ev): -18.1313 -18.1313 -18.0074 -18.0074 -14.9882 -14.9882 -5.0734 -5.0734 -4.7157 -4.7157 -3.5008 -3.5008 -3.0004 -3.0004 -2.6897 -2.6897 -2.4323 -2.4323 -0.8339 -0.8339 3.3536 3.3536 3.3897 3.3897 3.4426 3.4426 8.2907 8.2907 8.3641 8.3641 8.6931 8.6931 11.6430 11.6430 11.7137 11.7137 12.3033 12.3033 12.7840 12.7840 k = 0.1781-0.2726-0.5325 ( 3767 PWs) bands (ev): -18.1242 -18.1242 -18.0056 -18.0056 -14.9902 -14.9902 -5.0745 -5.0745 -4.7338 -4.7338 -3.5038 -3.5038 -3.0307 -3.0307 -2.7036 -2.7036 -2.4428 -2.4428 -0.8320 -0.8320 3.3519 3.3519 3.3899 3.3899 3.4431 3.4431 8.3040 8.3040 8.3854 8.3854 8.6992 8.6992 11.6532 11.6532 11.7150 11.7150 12.2785 12.2785 12.7904 12.7904 k = 0.1845-0.2824-0.5516 ( 3761 PWs) bands (ev): -18.1173 -18.1173 -18.0039 -18.0039 -14.9921 -14.9921 -5.0756 -5.0756 -4.7514 -4.7514 -3.5064 -3.5064 -3.0596 -3.0596 -2.7170 -2.7170 -2.4536 -2.4536 -0.8306 -0.8306 3.3499 3.3499 3.3904 3.3904 3.4435 3.4435 8.3173 8.3173 8.4063 8.4063 8.7051 8.7051 11.6662 11.6662 11.7139 11.7139 12.2537 12.2537 12.7982 12.7982 k = 0.1908-0.2921-0.5706 ( 3761 PWs) bands (ev): -18.1103 -18.1103 -18.0023 -18.0023 -14.9941 -14.9941 -5.0767 -5.0767 -4.7685 -4.7685 -3.5090 -3.5090 -3.0871 -3.0871 -2.7301 -2.7301 -2.4648 -2.4648 -0.8298 -0.8298 3.3478 3.3478 3.3912 3.3912 3.4438 3.4438 8.3307 8.3307 8.4266 8.4266 8.7108 8.7108 11.6794 11.6794 11.7141 11.7141 12.2291 12.2291 12.8070 12.8070 k = 0.1972-0.3018-0.5896 ( 3761 PWs) bands (ev): -18.1035 -18.1035 -18.0008 -18.0008 -14.9960 -14.9960 -5.0779 -5.0779 -4.7850 -4.7850 -3.5115 -3.5115 -3.1129 -3.1129 -2.7427 -2.7427 -2.4763 -2.4763 -0.8294 -0.8294 3.3459 3.3459 3.3922 3.3922 3.4441 3.4441 8.3440 8.3440 8.4460 8.4460 8.7162 8.7162 11.6848 11.6848 11.7245 11.7245 12.2047 12.2047 12.8159 12.8159 k = 0.2035-0.3116-0.6086 ( 3757 PWs) bands (ev): -18.0968 -18.0968 -17.9994 -17.9994 -14.9978 -14.9978 -5.0791 -5.0791 -4.8008 -4.8008 -3.5144 -3.5144 -3.1366 -3.1366 -2.7550 -2.7550 -2.4882 -2.4882 -0.8295 -0.8295 3.3443 3.3443 3.3934 3.3934 3.4444 3.4444 8.3572 8.3572 8.4647 8.4647 8.7212 8.7212 11.6812 11.6812 11.7469 11.7469 12.1810 12.1810 12.8246 12.8246 k = 0.2099-0.3213-0.6276 ( 3761 PWs) bands (ev): -18.0902 -18.0902 -17.9982 -17.9982 -14.9996 -14.9996 -5.0804 -5.0804 -4.8156 -4.8156 -3.5177 -3.5177 -3.1579 -3.1579 -2.7667 -2.7667 -2.5004 -2.5004 -0.8302 -0.8302 3.3430 3.3430 3.3946 3.3946 3.4448 3.4448 8.3699 8.3699 8.4823 8.4823 8.7257 8.7257 11.6745 11.6745 11.7760 11.7760 12.1580 12.1580 12.8326 12.8326 k = 0.2163-0.3310-0.6467 ( 3753 PWs) bands (ev): -18.0837 -18.0837 -17.9972 -17.9972 -15.0014 -15.0014 -5.0819 -5.0819 -4.8295 -4.8295 -3.5217 -3.5217 -3.1767 -3.1767 -2.7781 -2.7781 -2.5129 -2.5129 -0.8314 -0.8314 3.3423 3.3423 3.3958 3.3958 3.4452 3.4452 8.3821 8.3821 8.4991 8.4991 8.7296 8.7296 11.6673 11.6673 11.8096 11.8096 12.1362 12.1362 12.8398 12.8398 k = 0.2226-0.3408-0.6657 ( 3749 PWs) bands (ev): -18.0774 -18.0774 -17.9962 -17.9962 -15.0030 -15.0030 -5.0836 -5.0836 -4.8423 -4.8423 -3.5267 -3.5267 -3.1926 -3.1926 -2.7890 -2.7890 -2.5255 -2.5255 -0.8330 -0.8330 3.3421 3.3421 3.3970 3.3970 3.4458 3.4458 8.3935 8.3935 8.5149 8.5149 8.7329 8.7329 11.6606 11.6606 11.8469 11.8469 12.1159 12.1159 12.8460 12.8460 k = 0.2290-0.3505-0.6847 ( 3755 PWs) bands (ev): -18.0713 -18.0713 -17.9955 -17.9955 -15.0046 -15.0046 -5.0856 -5.0856 -4.8539 -4.8539 -3.5329 -3.5329 -3.2054 -3.2054 -2.7994 -2.7994 -2.5384 -2.5384 -0.8352 -0.8352 3.3425 3.3425 3.3982 3.3982 3.4466 3.4466 8.4040 8.4040 8.5298 8.5298 8.7354 8.7354 11.6548 11.6548 11.8871 11.8871 12.0978 12.0978 12.8511 12.8511 k = 0.2353-0.3603-0.7037 ( 3755 PWs) bands (ev): -18.0654 -18.0654 -17.9949 -17.9949 -15.0062 -15.0062 -5.0878 -5.0878 -4.8642 -4.8642 -3.5403 -3.5403 -3.2149 -3.2149 -2.8094 -2.8094 -2.5514 -2.5514 -0.8378 -0.8378 3.3436 3.3436 3.3992 3.3992 3.4475 3.4475 8.4134 8.4134 8.5438 8.5438 8.7371 8.7371 11.6503 11.6503 11.9288 11.9288 12.0832 12.0832 12.8549 12.8549 k = 0.2417-0.3700-0.7227 ( 3751 PWs) bands (ev): -18.0597 -18.0597 -17.9945 -17.9945 -15.0076 -15.0076 -5.0903 -5.0903 -4.8732 -4.8732 -3.5489 -3.5489 -3.2212 -3.2212 -2.8189 -2.8189 -2.5646 -2.5646 -0.8408 -0.8408 3.3453 3.3453 3.4002 3.4002 3.4487 3.4487 8.4217 8.4217 8.5568 8.5568 8.7380 8.7380 11.6472 11.6472 11.9680 11.9680 12.0764 12.0764 12.8573 12.8573 k = 0.2481-0.3797-0.7418 ( 3757 PWs) bands (ev): -18.0543 -18.0543 -17.9943 -17.9943 -15.0090 -15.0090 -5.0932 -5.0932 -4.8808 -4.8808 -3.5587 -3.5587 -3.2244 -3.2244 -2.8278 -2.8278 -2.5777 -2.5777 -0.8443 -0.8443 3.3477 3.3477 3.4010 3.4010 3.4501 3.4501 8.4288 8.4288 8.5690 8.5690 8.7379 8.7379 11.6456 11.6456 11.9937 11.9937 12.0882 12.0882 12.8576 12.8576 k = 0.2544-0.3895-0.7608 ( 3755 PWs) bands (ev): -18.0491 -18.0491 -17.9942 -17.9942 -15.0102 -15.0102 -5.0963 -5.0963 -4.8870 -4.8870 -3.5693 -3.5693 -3.2247 -3.2247 -2.8362 -2.8362 -2.5909 -2.5909 -0.8481 -0.8481 3.3508 3.3508 3.4016 3.4016 3.4517 3.4517 8.4346 8.4346 8.5802 8.5802 8.7369 8.7369 11.6454 11.6454 11.9988 11.9988 12.1257 12.1257 12.8554 12.8554 k = 0.2608-0.3992-0.7798 ( 3759 PWs) bands (ev): -18.0441 -18.0441 -17.9944 -17.9944 -15.0114 -15.0114 -5.0998 -5.0998 -4.8920 -4.8920 -3.5806 -3.5806 -3.2225 -3.2225 -2.8439 -2.8439 -2.6039 -2.6039 -0.8523 -0.8523 3.3544 3.3544 3.4021 3.4021 3.4536 3.4536 8.4391 8.4391 8.5904 8.5904 8.7349 8.7349 11.6465 11.6465 11.9941 11.9941 12.1782 12.1782 12.8498 12.8498 k = 0.2672-0.4089-0.7988 ( 3757 PWs) bands (ev): -18.0394 -18.0394 -17.9946 -17.9946 -15.0124 -15.0124 -5.1035 -5.1035 -4.8958 -4.8958 -3.5921 -3.5921 -3.2181 -3.2181 -2.8511 -2.8511 -2.6168 -2.6168 -0.8568 -0.8568 3.3587 3.3587 3.4023 3.4023 3.4556 3.4556 8.4425 8.4425 8.5994 8.5994 8.7321 8.7321 11.6485 11.6485 11.9873 11.9873 12.2380 12.2380 12.8396 12.8396 k = 0.2735-0.4187-0.8178 ( 3751 PWs) bands (ev): -18.0350 -18.0350 -17.9951 -17.9951 -15.0134 -15.0134 -5.1074 -5.1074 -4.8985 -4.8985 -3.6035 -3.6035 -3.2119 -3.2119 -2.8575 -2.8575 -2.6294 -2.6294 -0.8616 -0.8616 3.3635 3.3635 3.4023 3.4023 3.4579 3.4579 8.4446 8.4446 8.6071 8.6071 8.7287 8.7287 11.6511 11.6511 11.9811 11.9811 12.3023 12.3023 12.8238 12.8238 k = 0.2799-0.4284-0.8368 ( 3748 PWs) bands (ev): -18.0309 -18.0309 -17.9957 -17.9957 -15.0143 -15.0143 -5.1114 -5.1114 -4.9003 -4.9003 -3.6146 -3.6146 -3.2043 -3.2043 -2.8631 -2.8631 -2.6416 -2.6416 -0.8666 -0.8666 3.3687 3.3687 3.4021 3.4021 3.4603 3.4603 8.4457 8.4457 8.6133 8.6133 8.7248 8.7248 11.6536 11.6536 11.9762 11.9762 12.3704 12.3704 12.8016 12.8016 k = 0.2862-0.4381-0.8559 ( 3750 PWs) bands (ev): -18.0270 -18.0270 -17.9965 -17.9965 -15.0150 -15.0150 -5.1154 -5.1154 -4.9012 -4.9012 -3.6251 -3.6251 -3.1957 -3.1957 -2.8680 -2.8680 -2.6533 -2.6533 -0.8718 -0.8718 3.3743 3.3743 3.4017 3.4017 3.4627 3.4627 8.4459 8.4459 8.6173 8.6173 8.7209 8.7209 11.6551 11.6551 11.9731 11.9731 12.4417 12.4417 12.7727 12.7727 k = 0.2926-0.4479-0.8749 ( 3744 PWs) bands (ev): -18.0234 -18.0234 -17.9974 -17.9974 -15.0157 -15.0157 -5.1193 -5.1193 -4.9016 -4.9016 -3.6347 -3.6347 -3.1865 -3.1865 -2.8718 -2.8718 -2.6644 -2.6644 -0.8771 -0.8771 3.3802 3.3802 3.4010 3.4010 3.4653 3.4653 8.4453 8.4453 8.6189 8.6189 8.7174 8.7174 11.6546 11.6546 11.9720 11.9720 12.5159 12.5159 12.7378 12.7378 k = 0.2990-0.4576-0.8939 ( 3746 PWs) bands (ev): -18.0200 -18.0200 -17.9985 -17.9985 -15.0162 -15.0162 -5.1231 -5.1231 -4.9015 -4.9015 -3.6433 -3.6433 -3.1770 -3.1770 -2.8747 -2.8747 -2.6748 -2.6748 -0.8826 -0.8826 3.3862 3.3862 3.4002 3.4002 3.4678 3.4678 8.4442 8.4442 8.6173 8.6173 8.7150 8.7150 11.6505 11.6505 11.9729 11.9729 12.5927 12.5927 12.6987 12.6987 k = 0.3053-0.4674-0.9129 ( 3744 PWs) bands (ev): -18.0170 -18.0170 -17.9998 -17.9998 -15.0167 -15.0167 -5.1266 -5.1266 -4.9012 -4.9012 -3.6505 -3.6505 -3.1677 -3.1677 -2.8764 -2.8764 -2.6843 -2.6843 -0.8881 -0.8881 3.3923 3.3923 3.3991 3.3991 3.4703 3.4703 8.4426 8.4426 8.6123 8.6123 8.7140 8.7140 11.6409 11.6409 11.9758 11.9758 12.6553 12.6553 12.6748 12.6748 k = 0.3117-0.4771-0.9319 ( 3748 PWs) bands (ev): -18.0142 -18.0142 -18.0011 -18.0011 -15.0171 -15.0171 -5.1298 -5.1298 -4.9007 -4.9007 -3.6564 -3.6564 -3.1590 -3.1590 -2.8768 -2.8768 -2.6927 -2.6927 -0.8936 -0.8936 3.3972 3.3972 3.3990 3.3990 3.4727 3.4727 8.4409 8.4409 8.6039 8.6039 8.7143 8.7143 11.6239 11.6239 11.9808 11.9808 12.6181 12.6181 12.7548 12.7548 k = 0.3180-0.4868-0.9510 ( 3752 PWs) bands (ev): -18.0117 -18.0117 -18.0026 -18.0026 -15.0173 -15.0173 -5.1328 -5.1328 -4.9002 -4.9002 -3.6607 -3.6607 -3.1513 -3.1513 -2.8760 -2.8760 -2.6998 -2.6998 -0.8991 -0.8991 3.3960 3.3960 3.4046 3.4046 3.4749 3.4749 8.4391 8.4391 8.5924 8.5924 8.7159 8.7159 11.5972 11.5972 11.9878 11.9878 12.5845 12.5845 12.8389 12.8389 k = 0.3244-0.4966-0.9700 ( 3754 PWs) bands (ev): -18.0094 -18.0094 -18.0042 -18.0042 -15.0175 -15.0175 -5.1353 -5.1353 -4.8999 -4.8999 -3.6635 -3.6635 -3.1447 -3.1447 -2.8739 -2.8739 -2.7053 -2.7053 -0.9046 -0.9046 3.3943 3.3943 3.4103 3.4103 3.4769 3.4769 8.4376 8.4376 8.5781 8.5781 8.7182 8.7182 11.5592 11.5592 11.9968 11.9968 12.5594 12.5594 12.9251 12.9251 k = 0.3308-0.5063-0.9890 ( 3756 PWs) bands (ev): -18.0074 -18.0074 -18.0059 -18.0059 -15.0176 -15.0176 -5.1375 -5.1375 -4.8999 -4.8999 -3.6646 -3.6646 -3.1397 -3.1397 -2.8707 -2.8707 -2.7090 -2.7090 -0.9099 -0.9099 3.3922 3.3922 3.4157 3.4157 3.4786 3.4786 8.4364 8.4364 8.5616 8.5616 8.7211 8.7211 11.5091 11.5091 12.0077 12.0077 12.5449 12.5449 13.0132 13.0132 k = 0.3371-0.5160-1.0080 ( 3754 PWs) bands (ev): -18.0077 -18.0077 -18.0056 -18.0056 -15.0176 -15.0176 -5.1393 -5.1393 -4.9003 -4.9003 -3.6639 -3.6639 -3.1364 -3.1364 -2.8665 -2.8665 -2.7106 -2.7106 -0.9151 -0.9151 3.3899 3.3899 3.4206 3.4206 3.4800 3.4800 8.4357 8.4357 8.5433 8.5433 8.7241 8.7241 11.4471 11.4471 12.0203 12.0203 12.5419 12.5419 13.1030 13.1030 k = 0.3435-0.5258-1.0270 ( 3748 PWs) bands (ev): -18.0096 -18.0096 -18.0041 -18.0041 -15.0176 -15.0176 -5.1406 -5.1406 -4.9011 -4.9011 -3.6616 -3.6616 -3.1348 -3.1348 -2.8618 -2.8618 -2.7098 -2.7098 -0.9201 -0.9201 3.3874 3.3874 3.4250 3.4250 3.4812 3.4812 8.4356 8.4356 8.5236 8.5236 8.7272 8.7272 11.3744 11.3744 12.0347 12.0347 12.5501 12.5501 13.1942 13.1942 k = 0.6565-0.3769-0.9360 ( 3748 PWs) bands (ev): -18.0096 -18.0096 -18.0041 -18.0041 -15.0176 -15.0176 -5.1406 -5.1406 -4.9011 -4.9011 -3.6616 -3.6616 -3.1348 -3.1348 -2.8618 -2.8618 -2.7098 -2.7098 -0.9201 -0.9201 3.3874 3.3874 3.4250 3.4250 3.4812 3.4812 8.4356 8.4356 8.5236 8.5236 8.7272 8.7272 11.3744 11.3744 12.0347 12.0347 12.5501 12.5501 13.1942 13.1942 k = 0.6503-0.3559-0.9360 ( 3748 PWs) bands (ev): -18.0115 -18.0115 -18.0028 -18.0028 -15.0174 -15.0174 -5.1416 -5.1416 -4.9024 -4.9024 -3.6577 -3.6577 -3.1349 -3.1349 -2.8570 -2.8570 -2.7064 -2.7064 -0.9249 -0.9249 3.3846 3.3846 3.4286 3.4286 3.4820 3.4820 8.4357 8.4357 8.5035 8.5035 8.7302 8.7302 11.2944 11.2944 12.0504 12.0504 12.5681 12.5681 13.2850 13.2850 k = 0.6440-0.3349-0.9360 ( 3750 PWs) bands (ev): -18.0135 -18.0135 -18.0016 -18.0016 -15.0173 -15.0173 -5.1421 -5.1421 -4.9042 -4.9042 -3.6522 -3.6522 -3.1365 -3.1365 -2.8523 -2.8523 -2.7002 -2.7002 -0.9294 -0.9294 3.3816 3.3816 3.4316 3.4316 3.4825 3.4825 8.4353 8.4353 8.4840 8.4840 8.7330 8.7330 11.2079 11.2079 12.0675 12.0675 12.5943 12.5943 13.3764 13.3764 k = 0.6377-0.3138-0.9360 ( 3752 PWs) bands (ev): -18.0155 -18.0155 -18.0007 -18.0007 -15.0170 -15.0170 -5.1423 -5.1423 -4.9066 -4.9066 -3.6452 -3.6452 -3.1394 -3.1394 -2.8480 -2.8480 -2.6914 -2.6914 -0.9336 -0.9336 3.3783 3.3783 3.4338 3.4338 3.4826 3.4826 8.4308 8.4308 8.4689 8.4689 8.7356 8.7356 11.1167 11.1167 12.0859 12.0859 12.6273 12.6273 13.4679 13.4679 k = 0.6315-0.2928-0.9360 ( 3752 PWs) bands (ev): -18.0175 -18.0175 -18.0000 -18.0000 -15.0167 -15.0167 -5.1420 -5.1420 -4.9095 -4.9095 -3.6367 -3.6367 -3.1436 -3.1436 -2.8443 -2.8443 -2.6799 -2.6799 -0.9376 -0.9376 3.3747 3.3747 3.4352 3.4352 3.4824 3.4824 8.4170 8.4170 8.4637 8.4637 8.7380 8.7380 11.0227 11.0227 12.1054 12.1054 12.6655 12.6655 13.5585 13.5585 k = 0.6252-0.2718-0.9360 ( 3750 PWs) bands (ev): -18.0195 -18.0195 -17.9994 -17.9994 -15.0164 -15.0164 -5.1414 -5.1414 -4.9130 -4.9130 -3.6270 -3.6270 -3.1488 -3.1488 -2.8412 -2.8412 -2.6662 -2.6662 -0.9413 -0.9413 3.3708 3.3708 3.4358 3.4358 3.4819 3.4819 8.3961 8.3961 8.4664 8.4664 8.7402 8.7402 10.9271 10.9271 12.1259 12.1259 12.7076 12.7076 13.6469 13.6469 k = 0.6190-0.2507-0.9360 ( 3748 PWs) bands (ev): -18.0216 -18.0216 -17.9989 -17.9989 -15.0160 -15.0160 -5.1404 -5.1404 -4.9171 -4.9171 -3.6160 -3.6160 -3.1549 -3.1549 -2.8384 -2.8384 -2.6507 -2.6507 -0.9446 -0.9446 3.3666 3.3666 3.4356 3.4356 3.4812 3.4812 8.3725 8.3725 8.4729 8.4729 8.7422 8.7422 10.8312 10.8312 12.1473 12.1473 12.7519 12.7519 13.7287 13.7287 k = 0.6127-0.2297-0.9360 ( 3754 PWs) bands (ev): -18.0236 -18.0236 -17.9986 -17.9986 -15.0157 -15.0157 -5.1391 -5.1391 -4.9216 -4.9216 -3.6040 -3.6040 -3.1616 -3.1616 -2.8360 -2.8360 -2.6337 -2.6337 -0.9477 -0.9477 3.3620 3.3620 3.4347 3.4347 3.4801 3.4801 8.3479 8.3479 8.4817 8.4817 8.7440 8.7440 10.7361 10.7361 12.1692 12.1692 12.7969 12.7969 13.7860 13.7860 k = 0.6064-0.2087-0.9360 ( 3754 PWs) bands (ev): -18.0256 -18.0256 -17.9984 -17.9984 -15.0153 -15.0153 -5.1375 -5.1375 -4.9266 -4.9266 -3.5911 -3.5911 -3.1688 -3.1688 -2.8337 -2.8337 -2.6157 -2.6157 -0.9504 -0.9504 3.3571 3.3571 3.4331 3.4331 3.4787 3.4787 8.3229 8.3229 8.4922 8.4922 8.7456 8.7456 10.6424 10.6424 12.1916 12.1916 12.8407 12.8407 13.8007 13.8007 k = 0.6002-0.1876-0.9360 ( 3756 PWs) bands (ev): -18.0276 -18.0276 -17.9983 -17.9983 -15.0148 -15.0148 -5.1356 -5.1356 -4.9321 -4.9321 -3.5775 -3.5775 -3.1764 -3.1764 -2.8316 -2.8316 -2.5971 -2.5971 -0.9528 -0.9528 3.3519 3.3519 3.4309 3.4309 3.4771 3.4771 8.2980 8.2980 8.5043 8.5043 8.7471 8.7471 10.5510 10.5510 12.2143 12.2143 12.8816 12.8816 13.8019 13.8019 k = 0.5939-0.1666-0.9360 ( 3756 PWs) bands (ev): -18.0295 -18.0295 -17.9983 -17.9983 -15.0144 -15.0144 -5.1333 -5.1333 -4.9379 -4.9379 -3.5633 -3.5633 -3.1843 -3.1843 -2.8295 -2.8295 -2.5782 -2.5782 -0.9549 -0.9549 3.3464 3.3464 3.4282 3.4282 3.4753 3.4753 8.2733 8.2733 8.5178 8.5178 8.7485 8.7485 10.4625 10.4625 12.2372 12.2372 12.9173 12.9173 13.8043 13.8043 k = 0.5877-0.1456-0.9360 ( 3748 PWs) bands (ev): -18.0314 -18.0314 -17.9984 -17.9984 -15.0140 -15.0140 -5.1308 -5.1308 -4.9440 -4.9440 -3.5487 -3.5487 -3.1924 -3.1924 -2.8275 -2.8275 -2.5592 -2.5592 -0.9568 -0.9568 3.3405 3.3405 3.4252 3.4252 3.4732 3.4732 8.2493 8.2493 8.5323 8.5323 8.7499 8.7499 10.3773 10.3773 12.2599 12.2599 12.9459 12.9459 13.8125 13.8125 k = 0.5814-0.1246-0.9360 ( 3752 PWs) bands (ev): -18.0332 -18.0332 -17.9986 -17.9986 -15.0135 -15.0135 -5.1280 -5.1280 -4.9504 -4.9504 -3.5339 -3.5339 -3.2005 -3.2005 -2.8254 -2.8254 -2.5405 -2.5405 -0.9583 -0.9583 3.3344 3.3344 3.4218 3.4218 3.4710 3.4710 8.2260 8.2260 8.5477 8.5477 8.7513 8.7513 10.2958 10.2958 12.2824 12.2824 12.9657 12.9657 13.8294 13.8294 k = 0.5751-0.1035-0.9360 ( 3754 PWs) bands (ev): -18.0349 -18.0349 -17.9987 -17.9987 -15.0131 -15.0131 -5.1250 -5.1250 -4.9570 -4.9570 -3.5190 -3.5190 -3.2086 -3.2086 -2.8234 -2.8234 -2.5222 -2.5222 -0.9595 -0.9595 3.3281 3.3281 3.4183 3.4183 3.4687 3.4687 8.2037 8.2037 8.5638 8.5638 8.7527 8.7527 10.2186 10.2186 12.3044 12.3044 12.9759 12.9759 13.8566 13.8566 k = 0.5689-0.0825-0.9360 ( 3752 PWs) bands (ev): -18.0365 -18.0365 -17.9990 -17.9990 -15.0127 -15.0127 -5.1217 -5.1217 -4.9637 -4.9637 -3.5042 -3.5042 -3.2167 -3.2167 -2.8213 -2.8213 -2.5046 -2.5046 -0.9605 -0.9605 3.3217 3.3217 3.4147 3.4147 3.4663 3.4663 8.1825 8.1825 8.5803 8.5803 8.7543 8.7543 10.1459 10.1459 12.3258 12.3258 12.9770 12.9770 13.8943 13.8943 k = 0.5626-0.0615-0.9360 ( 3754 PWs) bands (ev): -18.0380 -18.0380 -17.9992 -17.9992 -15.0123 -15.0123 -5.1183 -5.1183 -4.9704 -4.9704 -3.4897 -3.4897 -3.2246 -3.2246 -2.8193 -2.8193 -2.4879 -2.4879 -0.9613 -0.9613 3.3153 3.3153 3.4111 3.4111 3.4638 3.4638 8.1626 8.1626 8.5967 8.5967 8.7561 8.7561 10.0781 10.0781 12.3462 12.3462 12.9702 12.9702 13.9413 13.9413 k = 0.5563-0.0404-0.9360 ( 3752 PWs) bands (ev): -18.0394 -18.0394 -17.9995 -17.9995 -15.0119 -15.0119 -5.1147 -5.1147 -4.9771 -4.9771 -3.4756 -3.4756 -3.2323 -3.2323 -2.8174 -2.8174 -2.4723 -2.4723 -0.9619 -0.9619 3.3089 3.3089 3.4076 3.4076 3.4615 3.4615 8.1441 8.1441 8.6127 8.6127 8.7581 8.7581 10.0154 10.0154 12.3656 12.3656 12.9572 12.9572 13.9955 13.9955 k = 0.5501-0.0194-0.9360 ( 3754 PWs) bands (ev): -18.0406 -18.0406 -17.9997 -17.9997 -15.0116 -15.0116 -5.1110 -5.1110 -4.9837 -4.9837 -3.4621 -3.4621 -3.2398 -3.2398 -2.8155 -2.8155 -2.4579 -2.4579 -0.9623 -0.9623 3.3028 3.3028 3.4042 3.4042 3.4592 3.4592 8.1273 8.1273 8.6280 8.6280 8.7606 8.7606 9.9582 9.9582 12.3837 12.3837 12.9402 12.9402 14.0536 14.0536 k = 0.5438 0.0016-0.9360 ( 3758 PWs) bands (ev): -18.0418 -18.0418 -18.0000 -18.0000 -15.0113 -15.0113 -5.1073 -5.1073 -4.9901 -4.9901 -3.4494 -3.4494 -3.2470 -3.2470 -2.8138 -2.8138 -2.4448 -2.4448 -0.9626 -0.9626 3.2970 3.2970 3.4010 3.4010 3.4572 3.4572 8.1121 8.1121 8.6421 8.6421 8.7635 8.7635 9.9067 9.9067 12.4003 12.4003 12.9211 12.9211 14.1103 14.1103 k = 0.5376 0.0227-0.9360 ( 3760 PWs) bands (ev): -18.0428 -18.0428 -18.0002 -18.0002 -15.0110 -15.0110 -5.1035 -5.1035 -4.9962 -4.9962 -3.4376 -3.4376 -3.2538 -3.2538 -2.8123 -2.8123 -2.4332 -2.4332 -0.9628 -0.9628 3.2917 3.2917 3.3981 3.3981 3.4553 3.4553 8.0988 8.0988 8.6545 8.6545 8.7669 8.7669 9.8613 9.8613 12.4152 12.4152 12.9015 12.9015 14.1564 14.1564 k = 0.5313 0.0437-0.9360 ( 3756 PWs) bands (ev): -18.0436 -18.0436 -18.0004 -18.0004 -15.0107 -15.0107 -5.0999 -5.0999 -5.0019 -5.0019 -3.4269 -3.4269 -3.2601 -3.2601 -2.8109 -2.8109 -2.4232 -2.4232 -0.9629 -0.9629 3.2870 3.2870 3.3956 3.3956 3.4536 3.4536 8.0874 8.0874 8.6651 8.6651 8.7706 8.7706 9.8222 9.8222 12.4282 12.4282 12.8828 12.8828 14.1838 14.1838 k = 0.5250 0.0647-0.9360 ( 3754 PWs) bands (ev): -18.0443 -18.0443 -18.0006 -18.0006 -15.0105 -15.0105 -5.0965 -5.0965 -5.0070 -5.0070 -3.4176 -3.4176 -3.2657 -3.2657 -2.8097 -2.8097 -2.4149 -2.4149 -0.9629 -0.9629 3.2829 3.2829 3.3934 3.3934 3.4522 3.4522 8.0779 8.0779 8.6736 8.6736 8.7745 8.7745 9.7897 9.7897 12.4391 12.4391 12.8661 12.8661 14.1970 14.1970 k = 0.5188 0.0858-0.9360 ( 3754 PWs) bands (ev): -18.0449 -18.0449 -18.0008 -18.0008 -15.0104 -15.0104 -5.0936 -5.0936 -5.0113 -5.0113 -3.4099 -3.4099 -3.2705 -3.2705 -2.8088 -2.8088 -2.4084 -2.4084 -0.9629 -0.9629 3.2797 3.2797 3.3916 3.3916 3.4511 3.4511 8.0705 8.0705 8.6801 8.6801 8.7782 8.7782 9.7641 9.7641 12.4477 12.4477 12.8523 12.8523 14.2035 14.2035 k = 0.5125 0.1068-0.9360 ( 3754 PWs) bands (ev): -18.0453 -18.0453 -18.0009 -18.0009 -15.0103 -15.0103 -5.0912 -5.0912 -5.0146 -5.0146 -3.4041 -3.4041 -3.2742 -3.2742 -2.8081 -2.8081 -2.4037 -2.4037 -0.9629 -0.9629 3.2773 3.2773 3.3904 3.3904 3.4503 3.4503 8.0652 8.0652 8.6845 8.6845 8.7812 8.7812 9.7456 9.7456 12.4540 12.4540 12.8420 12.8420 14.2069 14.2069 k = 0.5063 0.1278-0.9360 ( 3764 PWs) bands (ev): -18.0455 -18.0455 -18.0009 -18.0009 -15.0102 -15.0102 -5.0897 -5.0897 -5.0168 -5.0168 -3.4004 -3.4004 -3.2766 -3.2766 -2.8077 -2.8077 -2.4008 -2.4008 -0.9629 -0.9629 3.2758 3.2758 3.3896 3.3896 3.4499 3.4499 8.0620 8.0620 8.6871 8.6871 8.7833 8.7833 9.7344 9.7344 12.4578 12.4578 12.8356 12.8356 14.2086 14.2086 k = 0.5000 0.1488-0.9360 ( 3756 PWs) bands (ev): -18.0456 -18.0456 -18.0010 -18.0010 -15.0102 -15.0102 -5.0891 -5.0891 -5.0175 -5.0175 -3.3992 -3.3992 -3.2774 -3.2774 -2.8076 -2.8076 -2.3999 -2.3999 -0.9629 -0.9629 3.2753 3.2753 3.3893 3.3893 3.4497 3.4497 8.0609 8.0609 8.6879 8.6879 8.7840 8.7840 9.7306 9.7306 12.4591 12.4591 12.8335 12.8335 14.2092 14.2092 k = 0.5000 0.1488-0.9360 ( 3756 PWs) bands (ev): -18.0456 -18.0456 -18.0010 -18.0010 -15.0102 -15.0102 -5.0891 -5.0891 -5.0175 -5.0175 -3.3992 -3.3992 -3.2774 -3.2774 -2.8076 -2.8076 -2.3999 -2.3999 -0.9629 -0.9629 3.2753 3.2753 3.3893 3.3893 3.4497 3.4497 8.0609 8.0609 8.6879 8.6879 8.7840 8.7840 9.7306 9.7306 12.4591 12.4591 12.8335 12.8335 14.2092 14.2092 k = 0.5174 0.1540-0.9259 ( 3759 PWs) bands (ev): -18.0455 -18.0455 -18.0011 -18.0011 -15.0102 -15.0102 -5.0900 -5.0900 -5.0163 -5.0163 -3.4004 -3.4004 -3.2759 -3.2759 -2.8073 -2.8073 -2.4007 -2.4007 -0.9632 -0.9632 3.2757 3.2757 3.3896 3.3896 3.4500 3.4500 8.0613 8.0613 8.6877 8.6877 8.7836 8.7836 9.7324 9.7324 12.4577 12.4577 12.8342 12.8342 14.2023 14.2023 k = 0.5348 0.1592-0.9158 ( 3765 PWs) bands (ev): -18.0454 -18.0454 -18.0013 -18.0013 -15.0102 -15.0102 -5.0925 -5.0925 -5.0127 -5.0127 -3.4039 -3.4039 -3.2718 -3.2718 -2.8066 -2.8066 -2.4031 -2.4031 -0.9640 -0.9640 3.2770 3.2770 3.3903 3.3903 3.4510 3.4510 8.0626 8.0626 8.6871 8.6871 8.7826 8.7826 9.7378 9.7378 12.4537 12.4537 12.8363 12.8363 14.1819 14.1819 k = 0.5522 0.1644-0.9057 ( 3769 PWs) bands (ev): -18.0451 -18.0451 -18.0018 -18.0018 -15.0101 -15.0101 -5.0961 -5.0961 -5.0073 -5.0073 -3.4094 -3.4094 -3.2653 -3.2653 -2.8053 -2.8053 -2.4072 -2.4072 -0.9654 -0.9654 3.2790 3.2790 3.3914 3.3914 3.4525 3.4525 8.0646 8.0646 8.6859 8.6859 8.7810 8.7810 9.7467 9.7467 12.4471 12.4471 12.8398 12.8398 14.1490 14.1490 k = 0.5696 0.1696-0.8956 ( 3769 PWs) bands (ev): -18.0446 -18.0446 -18.0024 -18.0024 -15.0101 -15.0101 -5.1004 -5.1004 -5.0005 -5.0005 -3.4163 -3.4163 -3.2569 -3.2569 -2.8036 -2.8036 -2.4129 -2.4129 -0.9672 -0.9672 3.2817 3.2817 3.3930 3.3930 3.4547 3.4547 8.0675 8.0675 8.6843 8.6843 8.7789 8.7789 9.7591 9.7591 12.4377 12.4377 12.8444 12.8444 14.1052 14.1052 k = 0.5870 0.1747-0.8855 ( 3766 PWs) bands (ev): -18.0441 -18.0441 -18.0033 -18.0033 -15.0100 -15.0100 -5.1050 -5.1050 -4.9927 -4.9927 -3.4242 -3.4242 -3.2471 -3.2471 -2.8014 -2.8014 -2.4200 -2.4200 -0.9695 -0.9695 3.2850 3.2850 3.3950 3.3950 3.4575 3.4575 8.0710 8.0710 8.6822 8.6822 8.7765 8.7765 9.7750 9.7750 12.4257 12.4257 12.8501 12.8501 14.0525 14.0525 k = 0.6043 0.1799-0.8753 ( 3762 PWs) bands (ev): -18.0435 -18.0435 -18.0043 -18.0043 -15.0099 -15.0099 -5.1097 -5.1097 -4.9841 -4.9841 -3.4329 -3.4329 -3.2361 -3.2361 -2.7987 -2.7987 -2.4287 -2.4287 -0.9722 -0.9722 3.2889 3.2889 3.3973 3.3973 3.4609 3.4609 8.0752 8.0752 8.6795 8.6795 8.7738 8.7738 9.7944 9.7944 12.4111 12.4111 12.8566 12.8566 13.9929 13.9929 k = 0.6217 0.1851-0.8652 ( 3762 PWs) bands (ev): -18.0428 -18.0428 -18.0054 -18.0054 -15.0098 -15.0098 -5.1143 -5.1143 -4.9751 -4.9751 -3.4420 -3.4420 -3.2243 -3.2243 -2.7956 -2.7956 -2.4387 -2.4387 -0.9751 -0.9751 3.2932 3.2932 3.4000 3.4000 3.4648 3.4648 8.0801 8.0801 8.6762 8.6762 8.7711 8.7711 9.8172 9.8172 12.3938 12.3938 12.8636 12.8636 13.9283 13.9283 k = 0.6391 0.1903-0.8551 ( 3761 PWs) bands (ev): -18.0419 -18.0419 -18.0067 -18.0067 -15.0097 -15.0097 -5.1187 -5.1187 -4.9658 -4.9658 -3.4514 -3.4514 -3.2117 -3.2117 -2.7920 -2.7920 -2.4501 -2.4501 -0.9782 -0.9782 3.2978 3.2978 3.4030 3.4030 3.4691 3.4691 8.0853 8.0853 8.6725 8.6725 8.7685 8.7685 9.8433 9.8433 12.3738 12.3738 12.8709 12.8709 13.8606 13.8606 k = 0.6565 0.1954-0.8450 ( 3758 PWs) bands (ev): -18.0411 -18.0411 -18.0081 -18.0081 -15.0095 -15.0095 -5.1227 -5.1227 -4.9562 -4.9562 -3.4609 -3.4609 -3.1986 -3.1986 -2.7880 -2.7880 -2.4627 -2.4627 -0.9815 -0.9815 3.3026 3.3026 3.4062 3.4062 3.4739 3.4739 8.0910 8.0910 8.6683 8.6683 8.7660 8.7660 9.8727 9.8727 12.3512 12.3512 12.8780 12.8780 13.7911 13.7911 k = 0.6565 0.1954-0.8450 ( 3758 PWs) bands (ev): -18.0411 -18.0411 -18.0081 -18.0081 -15.0095 -15.0095 -5.1227 -5.1227 -4.9562 -4.9562 -3.4609 -3.4609 -3.1986 -3.1986 -2.7880 -2.7880 -2.4627 -2.4627 -0.9815 -0.9815 3.3026 3.3026 3.4062 3.4062 3.4739 3.4739 8.0910 8.0910 8.6683 8.6683 8.7660 8.7660 9.8727 9.8727 12.3512 12.3512 12.8780 12.8780 13.7911 13.7911 k = 0.6529 0.1944-0.8232 ( 3760 PWs) bands (ev): -18.0410 -18.0410 -18.0103 -18.0103 -15.0090 -15.0090 -5.1232 -5.1232 -4.9492 -4.9492 -3.4627 -3.4627 -3.1887 -3.1887 -2.7840 -2.7840 -2.4671 -2.4671 -0.9819 -0.9819 3.3042 3.3042 3.4070 3.4070 3.4758 3.4758 8.0979 8.0979 8.6656 8.6656 8.7649 8.7649 9.8695 9.8695 12.3422 12.3422 12.8550 12.8550 13.7839 13.7839 k = 0.6492 0.1933-0.8015 ( 3756 PWs) bands (ev): -18.0413 -18.0413 -18.0127 -18.0127 -15.0084 -15.0084 -5.1229 -5.1229 -4.9410 -4.9410 -3.4643 -3.4643 -3.1774 -3.1774 -2.7795 -2.7795 -2.4713 -2.4713 -0.9816 -0.9816 3.3059 3.3059 3.4077 3.4077 3.4777 3.4777 8.1047 8.1047 8.6622 8.6622 8.7636 8.7636 9.8700 9.8700 12.3295 12.3295 12.8306 12.8306 13.7745 13.7745 k = 0.6456 0.1922-0.7797 ( 3757 PWs) bands (ev): -18.0420 -18.0420 -18.0152 -18.0152 -15.0076 -15.0076 -5.1219 -5.1219 -4.9319 -4.9319 -3.4659 -3.4659 -3.1648 -3.1648 -2.7745 -2.7745 -2.4753 -2.4753 -0.9804 -0.9804 3.3077 3.3077 3.4084 3.4084 3.4796 3.4796 8.1116 8.1116 8.6581 8.6581 8.7621 8.7621 9.8742 9.8742 12.3131 12.3131 12.8045 12.8045 13.7631 13.7631 k = 0.6420 0.1911-0.7579 ( 3761 PWs) bands (ev): -18.0431 -18.0431 -18.0180 -18.0180 -15.0066 -15.0066 -5.1200 -5.1200 -4.9220 -4.9220 -3.4672 -3.4672 -3.1510 -3.1510 -2.7691 -2.7691 -2.4789 -2.4789 -0.9783 -0.9783 3.3096 3.3096 3.4090 3.4090 3.4812 3.4812 8.1185 8.1185 8.6535 8.6535 8.7604 8.7604 9.8821 9.8821 12.2932 12.2932 12.7766 12.7766 13.7499 13.7499 k = 0.6383 0.1900-0.7362 ( 3762 PWs) bands (ev): -18.0446 -18.0446 -18.0211 -18.0211 -15.0055 -15.0055 -5.1172 -5.1172 -4.9113 -4.9113 -3.4683 -3.4683 -3.1361 -3.1361 -2.7633 -2.7633 -2.4823 -2.4823 -0.9753 -0.9753 3.3115 3.3115 3.4095 3.4095 3.4827 3.4827 8.1254 8.1254 8.6484 8.6484 8.7584 8.7584 9.8938 9.8938 12.2698 12.2698 12.7467 12.7467 13.7349 13.7349 k = 0.6347 0.1889-0.7144 ( 3763 PWs) bands (ev): -18.0464 -18.0464 -18.0243 -18.0243 -15.0043 -15.0043 -5.1137 -5.1137 -4.8999 -4.8999 -3.4690 -3.4690 -3.1201 -3.1201 -2.7570 -2.7570 -2.4853 -2.4853 -0.9714 -0.9714 3.3134 3.3134 3.4100 3.4100 3.4837 3.4837 8.1324 8.1324 8.6428 8.6428 8.7563 8.7563 9.9092 9.9092 12.2433 12.2433 12.7148 12.7148 13.7184 13.7184 k = 0.6310 0.1879-0.6926 ( 3764 PWs) bands (ev): -18.0485 -18.0485 -18.0276 -18.0276 -15.0030 -15.0030 -5.1093 -5.1093 -4.8879 -4.8879 -3.4694 -3.4694 -3.1032 -3.1032 -2.7503 -2.7503 -2.4880 -2.4880 -0.9667 -0.9667 3.3153 3.3153 3.4104 3.4104 3.4843 3.4843 8.1393 8.1393 8.6367 8.6367 8.7539 8.7539 9.9282 9.9282 12.2140 12.2140 12.6807 12.6807 13.7001 13.7001 k = 0.6274 0.1868-0.6709 ( 3761 PWs) bands (ev): -18.0510 -18.0510 -18.0312 -18.0312 -15.0015 -15.0015 -5.1041 -5.1041 -4.8753 -4.8753 -3.4693 -3.4693 -3.0855 -3.0855 -2.7431 -2.7431 -2.4901 -2.4901 -0.9611 -0.9611 3.3172 3.3172 3.4108 3.4108 3.4844 3.4844 8.1463 8.1463 8.6301 8.6301 8.7512 8.7512 9.9510 9.9510 12.1821 12.1821 12.6448 12.6448 13.6802 13.6802 k = 0.6238 0.1857-0.6491 ( 3765 PWs) bands (ev): -18.0537 -18.0537 -18.0349 -18.0349 -14.9999 -14.9999 -5.0982 -5.0982 -4.8623 -4.8623 -3.4688 -3.4688 -3.0670 -3.0670 -2.7356 -2.7356 -2.4918 -2.4918 -0.9547 -0.9547 3.3190 3.3190 3.4111 3.4111 3.4839 3.4839 8.1533 8.1533 8.6231 8.6231 8.7481 8.7481 9.9773 9.9773 12.1481 12.1481 12.6070 12.6070 13.6584 13.6584 k = 0.6201 0.1846-0.6273 ( 3759 PWs) bands (ev): -18.0567 -18.0567 -18.0388 -18.0388 -14.9983 -14.9983 -5.0917 -5.0917 -4.8489 -4.8489 -3.4679 -3.4679 -3.0478 -3.0478 -2.7276 -2.7276 -2.4931 -2.4931 -0.9476 -0.9476 3.3209 3.3209 3.4113 3.4113 3.4827 3.4827 8.1602 8.1602 8.6156 8.6156 8.7447 8.7447 10.0073 10.0073 12.1124 12.1124 12.5678 12.5678 13.6345 13.6345 k = 0.6165 0.1835-0.6056 ( 3761 PWs) bands (ev): -18.0600 -18.0600 -18.0429 -18.0429 -14.9965 -14.9965 -5.0846 -5.0846 -4.8351 -4.8351 -3.4664 -3.4664 -3.0280 -3.0280 -2.7191 -2.7191 -2.4937 -2.4937 -0.9398 -0.9398 3.3227 3.3227 3.4115 3.4115 3.4808 3.4808 8.1669 8.1669 8.6076 8.6076 8.7408 8.7408 10.0407 10.0407 12.0754 12.0754 12.5277 12.5277 13.6085 13.6085 k = 0.6128 0.1824-0.5838 ( 3774 PWs) bands (ev): -18.0634 -18.0634 -18.0470 -18.0470 -14.9946 -14.9946 -5.0770 -5.0770 -4.8211 -4.8211 -3.4644 -3.4644 -3.0076 -3.0076 -2.7102 -2.7102 -2.4939 -2.4939 -0.9314 -0.9314 3.3244 3.3244 3.4116 3.4116 3.4782 3.4782 8.1733 8.1733 8.5992 8.5992 8.7365 8.7365 10.0776 10.0776 12.0375 12.0375 12.4871 12.4871 13.5799 13.5799 k = 0.6092 0.1814-0.5620 ( 3774 PWs) bands (ev): -18.0671 -18.0671 -18.0513 -18.0513 -14.9927 -14.9927 -5.0690 -5.0690 -4.8068 -4.8068 -3.4619 -3.4619 -2.9868 -2.9868 -2.7008 -2.7008 -2.4934 -2.4934 -0.9226 -0.9226 3.3261 3.3261 3.4116 3.4116 3.4748 3.4748 8.1791 8.1791 8.5903 8.5903 8.7316 8.7316 10.1179 10.1179 11.9991 11.9991 12.4467 12.4467 13.5486 13.5486 k = 0.6056 0.1803-0.5403 ( 3769 PWs) bands (ev): -18.0709 -18.0709 -18.0557 -18.0557 -14.9907 -14.9907 -5.0607 -5.0607 -4.7923 -4.7923 -3.4589 -3.4589 -2.9655 -2.9655 -2.6909 -2.6909 -2.4924 -2.4924 -0.9134 -0.9134 3.3277 3.3277 3.4116 3.4116 3.4708 3.4708 8.1841 8.1841 8.5811 8.5811 8.7263 8.7263 10.1614 10.1614 11.9606 11.9606 12.4071 12.4071 13.5144 13.5144 k = 0.6019 0.1792-0.5185 ( 3765 PWs) bands (ev): -18.0749 -18.0749 -18.0602 -18.0602 -14.9887 -14.9887 -5.0522 -5.0522 -4.7776 -4.7776 -3.4553 -3.4553 -2.9440 -2.9440 -2.6804 -2.6804 -2.4909 -2.4909 -0.9039 -0.9039 3.3293 3.3293 3.4115 3.4115 3.4660 3.4660 8.1880 8.1880 8.5716 8.5716 8.7205 8.7205 10.2081 10.2081 11.9223 11.9223 12.3689 12.3689 13.4774 13.4774 k = 0.5983 0.1781-0.4967 ( 3765 PWs) bands (ev): -18.0790 -18.0790 -18.0648 -18.0648 -14.9866 -14.9866 -5.0436 -5.0436 -4.7629 -4.7629 -3.4512 -3.4512 -2.9222 -2.9222 -2.6693 -2.6693 -2.4888 -2.4888 -0.8943 -0.8943 3.3307 3.3307 3.4113 3.4113 3.4607 3.4607 8.1904 8.1904 8.5620 8.5620 8.7141 8.7141 10.2578 10.2578 11.8847 11.8847 12.3327 12.3327 13.4374 13.4374 k = 0.5946 0.1770-0.4749 ( 3775 PWs) bands (ev): -18.0832 -18.0832 -18.0695 -18.0695 -14.9845 -14.9845 -5.0350 -5.0350 -4.7480 -4.7480 -3.4465 -3.4465 -2.9002 -2.9002 -2.6576 -2.6576 -2.4861 -2.4861 -0.8847 -0.8847 3.3321 3.3321 3.4111 3.4111 3.4548 3.4548 8.1908 8.1908 8.5527 8.5527 8.7073 8.7073 10.3103 10.3103 11.8481 11.8481 12.2993 12.2993 13.3949 13.3949 k = 0.5910 0.1759-0.4532 ( 3777 PWs) bands (ev): -18.0874 -18.0874 -18.0741 -18.0741 -14.9823 -14.9823 -5.0264 -5.0264 -4.7332 -4.7332 -3.4414 -3.4414 -2.8782 -2.8782 -2.6453 -2.6453 -2.4829 -2.4829 -0.8751 -0.8751 3.3334 3.3334 3.4108 3.4108 3.4485 3.4485 8.1887 8.1887 8.5439 8.5439 8.6999 8.6999 10.3657 10.3657 11.8127 11.8127 12.2690 12.2690 13.3500 13.3500 k = 0.5874 0.1749-0.4314 ( 3773 PWs) bands (ev): -18.0917 -18.0917 -18.0789 -18.0789 -14.9802 -14.9802 -5.0180 -5.0180 -4.7184 -4.7184 -3.4358 -3.4358 -2.8562 -2.8562 -2.6323 -2.6323 -2.4792 -2.4792 -0.8659 -0.8659 3.3345 3.3345 3.4104 3.4104 3.4419 3.4419 8.1835 8.1835 8.5359 8.5359 8.6921 8.6921 10.4235 10.4235 11.7789 11.7789 12.2424 12.2424 13.3033 13.3033 k = 0.5837 0.1738-0.4096 ( 3766 PWs) bands (ev): -18.0961 -18.0961 -18.0836 -18.0836 -14.9780 -14.9780 -5.0098 -5.0098 -4.7038 -4.7038 -3.4297 -3.4297 -2.8342 -2.8342 -2.6186 -2.6186 -2.4750 -2.4750 -0.8570 -0.8570 3.3355 3.3355 3.4099 3.4099 3.4353 3.4353 8.1748 8.1748 8.5290 8.5290 8.6837 8.6837 10.4838 10.4838 11.7469 11.7469 12.2197 12.2197 13.2556 13.2556 k = 0.5801 0.1727-0.3879 ( 3767 PWs) bands (ev): -18.1004 -18.1004 -18.0883 -18.0883 -14.9759 -14.9759 -5.0019 -5.0019 -4.6892 -4.6892 -3.4231 -3.4231 -2.8124 -2.8124 -2.6044 -2.6044 -2.4703 -2.4703 -0.8486 -0.8486 3.3362 3.3362 3.4092 3.4092 3.4287 3.4287 8.1623 8.1623 8.5236 8.5236 8.6750 8.6750 10.5462 10.5462 11.7170 11.7170 12.2014 12.2014 13.2077 13.2077 k = 0.5764 0.1716-0.3661 ( 3765 PWs) bands (ev): -18.1047 -18.1047 -18.0930 -18.0930 -14.9737 -14.9737 -4.9944 -4.9944 -4.6749 -4.6749 -3.4162 -3.4162 -2.7908 -2.7908 -2.5895 -2.5895 -2.4652 -2.4652 -0.8408 -0.8408 3.3368 3.3368 3.4081 3.4081 3.4226 3.4226 8.1458 8.1458 8.5196 8.5196 8.6659 8.6659 10.6105 10.6105 11.6893 11.6893 12.1875 12.1875 13.1604 13.1604 k = 0.5728 0.1705-0.3443 ( 3767 PWs) bands (ev): -18.1089 -18.1089 -18.0976 -18.0976 -14.9717 -14.9717 -4.9873 -4.9873 -4.6607 -4.6607 -3.4090 -3.4090 -2.7695 -2.7695 -2.5741 -2.5741 -2.4597 -2.4597 -0.8337 -0.8337 3.3370 3.3370 3.4064 3.4064 3.4174 3.4174 8.1254 8.1254 8.5170 8.5170 8.6565 8.6565 10.6764 10.6764 11.6638 11.6638 12.1781 12.1781 13.1149 13.1149 k = 0.5692 0.1694-0.3226 ( 3770 PWs) bands (ev): -18.1131 -18.1131 -18.1022 -18.1022 -14.9696 -14.9696 -4.9807 -4.9807 -4.6469 -4.6469 -3.4015 -3.4015 -2.7486 -2.7486 -2.5581 -2.5581 -2.4537 -2.4537 -0.8274 -0.8274 3.3369 3.3369 3.4034 3.4034 3.4139 3.4139 8.1013 8.1013 8.5157 8.5157 8.6467 8.6467 10.7437 10.7437 11.6407 11.6407 12.1732 12.1732 13.0721 13.0721 k = 0.5655 0.1684-0.3008 ( 3776 PWs) bands (ev): -18.1172 -18.1172 -18.1066 -18.1066 -14.9676 -14.9676 -4.9745 -4.9745 -4.6334 -4.6334 -3.3937 -3.3937 -2.7282 -2.7282 -2.5418 -2.5418 -2.4474 -2.4474 -0.8221 -0.8221 3.3364 3.3364 3.3996 3.3996 3.4118 3.4118 8.0740 8.0740 8.5153 8.5153 8.6368 8.6368 10.8119 10.8119 11.6198 11.6198 12.1728 12.1728 13.0332 13.0332 k = 0.5619 0.1673-0.2790 ( 3778 PWs) bands (ev): -18.1211 -18.1211 -18.1110 -18.1110 -14.9657 -14.9657 -4.9688 -4.9688 -4.6204 -4.6204 -3.3859 -3.3859 -2.7083 -2.7083 -2.5252 -2.5252 -2.4407 -2.4407 -0.8177 -0.8177 3.3354 3.3354 3.3958 3.3958 3.4106 3.4106 8.0438 8.0438 8.5157 8.5157 8.6267 8.6267 10.8808 10.8808 11.6009 11.6009 12.1769 12.1769 12.9993 12.9993 k = 0.5582 0.1662-0.2573 ( 3776 PWs) bands (ev): -18.1250 -18.1250 -18.1152 -18.1152 -14.9638 -14.9638 -4.9636 -4.9636 -4.6077 -4.6077 -3.3780 -3.3780 -2.6890 -2.6890 -2.5085 -2.5085 -2.4336 -2.4336 -0.8143 -0.8143 3.3340 3.3340 3.3924 3.3924 3.4097 3.4097 8.0114 8.0114 8.5164 8.5164 8.6166 8.6166 10.9497 10.9497 11.5840 11.5840 12.1852 12.1852 12.9713 12.9713 k = 0.5546 0.1651-0.2355 ( 3782 PWs) bands (ev): -18.1287 -18.1287 -18.1193 -18.1193 -14.9620 -14.9620 -4.9589 -4.9589 -4.5956 -4.5956 -3.3700 -3.3700 -2.6705 -2.6705 -2.4918 -2.4918 -2.4261 -2.4261 -0.8119 -0.8119 3.3321 3.3321 3.3898 3.3898 3.4090 3.4090 7.9774 7.9774 8.5174 8.5174 8.6064 8.6064 11.0183 11.0183 11.5688 11.5688 12.1978 12.1978 12.9502 12.9502 k = 0.5510 0.1640-0.2137 ( 3785 PWs) bands (ev): -18.1323 -18.1323 -18.1232 -18.1232 -14.9603 -14.9603 -4.9547 -4.9547 -4.5840 -4.5840 -3.3622 -3.3622 -2.6527 -2.6527 -2.4753 -2.4753 -2.4182 -2.4182 -0.8105 -0.8105 3.3298 3.3298 3.3880 3.3880 3.4085 3.4085 7.9422 7.9422 8.5182 8.5182 8.5964 8.5964 11.0859 11.0859 11.5550 11.5550 12.2146 12.2146 12.9367 12.9367 k = 0.5473 0.1629-0.1920 ( 3781 PWs) bands (ev): -18.1356 -18.1356 -18.1269 -18.1269 -14.9586 -14.9586 -4.9509 -4.9509 -4.5730 -4.5730 -3.3545 -3.3545 -2.6359 -2.6359 -2.4592 -2.4592 -2.4098 -2.4098 -0.8101 -0.8101 3.3273 3.3273 3.3869 3.3869 3.4080 3.4080 7.9065 7.9065 8.5189 8.5189 8.5866 8.5866 11.1518 11.1518 11.5426 11.5426 12.2356 12.2356 12.9313 12.9313 k = 0.5437 0.1619-0.1702 ( 3780 PWs) bands (ev): -18.1388 -18.1388 -18.1304 -18.1304 -14.9571 -14.9571 -4.9476 -4.9476 -4.5627 -4.5627 -3.3471 -3.3471 -2.6201 -2.6201 -2.4438 -2.4438 -2.4009 -2.4009 -0.8106 -0.8106 3.3248 3.3248 3.3864 3.3864 3.4076 3.4076 7.8709 7.8709 8.5194 8.5194 8.5770 8.5770 11.2150 11.2150 11.5317 11.5317 12.2608 12.2608 12.9343 12.9343 k = 0.5400 0.1608-0.1484 ( 3780 PWs) bands (ev): -18.1418 -18.1418 -18.1337 -18.1337 -14.9556 -14.9556 -4.9447 -4.9447 -4.5531 -4.5531 -3.3400 -3.3400 -2.6054 -2.6054 -2.4295 -2.4295 -2.3912 -2.3912 -0.8120 -0.8120 3.3222 3.3222 3.3864 3.3864 3.4073 3.4073 7.8358 7.8358 8.5195 8.5195 8.5678 8.5678 11.2742 11.2742 11.5230 11.5230 12.2904 12.2904 12.9457 12.9457 k = 0.5364 0.1597-0.1267 ( 3784 PWs) bands (ev): -18.1446 -18.1446 -18.1367 -18.1367 -14.9543 -14.9543 -4.9422 -4.9422 -4.5441 -4.5441 -3.3333 -3.3333 -2.5920 -2.5920 -2.4165 -2.4165 -2.3809 -2.3809 -0.8140 -0.8140 3.3198 3.3198 3.3867 3.3867 3.4071 3.4071 7.8019 7.8019 8.5192 8.5192 8.5591 8.5591 11.3270 11.3270 11.5179 11.5179 12.3244 12.3244 12.9651 12.9651 k = 0.5328 0.1586-0.1049 ( 3785 PWs) bands (ev): -18.1471 -18.1471 -18.1395 -18.1395 -14.9531 -14.9531 -4.9401 -4.9401 -4.5359 -4.5359 -3.3270 -3.3270 -2.5798 -2.5798 -2.4050 -2.4050 -2.3698 -2.3698 -0.8166 -0.8166 3.3176 3.3176 3.3873 3.3873 3.4070 3.4070 7.7695 7.7695 8.5186 8.5186 8.5510 8.5510 11.3697 11.3697 11.5198 11.5198 12.3629 12.3629 12.9917 12.9917 k = 0.5291 0.1575-0.0831 ( 3787 PWs) bands (ev): -18.1494 -18.1494 -18.1421 -18.1421 -14.9520 -14.9520 -4.9383 -4.9383 -4.5285 -4.5285 -3.3212 -3.3212 -2.5689 -2.5689 -2.3950 -2.3950 -2.3584 -2.3584 -0.8197 -0.8197 3.3156 3.3156 3.3879 3.3879 3.4070 3.4070 7.7392 7.7392 8.5177 8.5177 8.5436 8.5436 11.3968 11.3968 11.5336 11.5336 12.4057 12.4057 13.0128 13.0128 k = 0.5255 0.1564-0.0614 ( 3790 PWs) bands (ev): -18.1515 -18.1515 -18.1444 -18.1444 -14.9510 -14.9510 -4.9367 -4.9367 -4.5220 -4.5220 -3.3160 -3.3160 -2.5594 -2.5594 -2.3865 -2.3865 -2.3471 -2.3471 -0.8229 -0.8229 3.3139 3.3139 3.3886 3.3886 3.4071 3.4071 7.7113 7.7113 8.5166 8.5166 8.5370 8.5370 11.4077 11.4077 11.5596 11.5596 12.4526 12.4526 12.9997 12.9997 k = 0.5218 0.1553-0.0396 ( 3787 PWs) bands (ev): -18.1533 -18.1533 -18.1463 -18.1463 -14.9501 -14.9501 -4.9355 -4.9355 -4.5162 -4.5162 -3.3113 -3.3113 -2.5512 -2.5512 -2.3791 -2.3791 -2.3364 -2.3364 -0.8263 -0.8263 3.3125 3.3125 3.3893 3.3893 3.4073 3.4073 7.6864 7.6864 8.5151 8.5151 8.5314 8.5314 11.4085 11.4085 11.5914 11.5914 12.5033 12.5033 12.9861 12.9861 k = 0.5182 0.1543-0.0178 ( 3793 PWs) bands (ev): -18.1548 -18.1548 -18.1480 -18.1480 -14.9494 -14.9494 -4.9344 -4.9344 -4.5113 -4.5113 -3.3074 -3.3074 -2.5443 -2.5443 -2.3729 -2.3729 -2.3266 -2.3266 -0.8295 -0.8295 3.3113 3.3113 3.3899 3.3899 3.4076 3.4076 7.6646 7.6646 8.5134 8.5134 8.5268 8.5268 11.4049 11.4049 11.6231 11.6231 12.5574 12.5574 12.9741 12.9741 k = 0.5146 0.1532 0.0039 ( 3799 PWs) bands (ev): -18.1561 -18.1561 -18.1494 -18.1494 -14.9488 -14.9488 -4.9336 -4.9336 -4.5073 -4.5073 -3.3040 -3.3040 -2.5387 -2.5387 -2.3678 -2.3678 -2.3182 -2.3182 -0.8324 -0.8324 3.3103 3.3103 3.3904 3.3904 3.4080 3.4080 7.6464 7.6464 8.5114 8.5114 8.5234 8.5234 11.4000 11.4000 11.6513 11.6513 12.6141 12.6141 12.9636 12.9636 k = 0.5109 0.1521 0.0257 ( 3796 PWs) bands (ev): -18.1571 -18.1571 -18.1505 -18.1505 -14.9483 -14.9483 -4.9330 -4.9330 -4.5041 -4.5041 -3.3014 -3.3014 -2.5344 -2.5344 -2.3637 -2.3637 -2.3114 -2.3114 -0.8348 -0.8348 3.3096 3.3096 3.3907 3.3907 3.4083 3.4083 7.6319 7.6319 8.5095 8.5095 8.5210 8.5210 11.3952 11.3952 11.6745 11.6745 12.6726 12.6726 12.9536 12.9536 k = 0.5073 0.1510 0.0475 ( 3794 PWs) bands (ev): -18.1578 -18.1578 -18.1513 -18.1513 -14.9480 -14.9480 -4.9326 -4.9326 -4.5019 -4.5019 -3.2996 -3.2996 -2.5314 -2.5314 -2.3608 -2.3608 -2.3063 -2.3063 -0.8367 -0.8367 3.3091 3.3091 3.3910 3.3910 3.4086 3.4086 7.6214 7.6214 8.5079 8.5079 8.5195 8.5195 11.3913 11.3913 11.6917 11.6917 12.7313 12.7313 12.9417 12.9417 k = 0.5036 0.1499 0.0693 ( 3802 PWs) bands (ev): -18.1582 -18.1582 -18.1518 -18.1518 -14.9478 -14.9478 -4.9324 -4.9324 -4.5005 -4.5005 -3.2984 -3.2984 -2.5296 -2.5296 -2.3591 -2.3591 -2.3033 -2.3033 -0.8378 -0.8378 3.3088 3.3088 3.3911 3.3911 3.4088 3.4088 7.6151 7.6151 8.5069 8.5069 8.5186 8.5186 11.3889 11.3889 11.7022 11.7022 12.7858 12.7858 12.9218 12.9218 k = 0.5000 0.1488 0.0910 ( 3802 PWs) bands (ev): -18.1584 -18.1584 -18.1520 -18.1520 -14.9477 -14.9477 -4.9323 -4.9323 -4.5001 -4.5001 -3.2981 -3.2981 -2.5290 -2.5290 -2.3585 -2.3585 -2.3022 -2.3022 -0.8382 -0.8382 3.3087 3.3087 3.3912 3.3912 3.4089 3.4089 7.6130 7.6130 8.5065 8.5065 8.5184 8.5184 11.3880 11.3880 11.7057 11.7057 12.8157 12.8157 12.9035 12.9035 k = 0.5000-0.7654-0.4680 ( 3752 PWs) bands (ev): -18.0337 -18.0337 -18.0133 -18.0133 -15.0097 -15.0097 -5.1551 -5.1551 -4.8705 -4.8705 -3.5746 -3.5746 -3.0609 -3.0609 -2.7005 -2.7005 -2.6963 -2.6963 -1.0146 -1.0146 3.3592 3.3592 3.4544 3.4544 3.5304 3.5304 8.0891 8.0891 8.6359 8.6359 8.7476 8.7476 10.7810 10.7810 11.5563 11.5563 12.8060 12.8060 13.5224 13.5224 k = 0.5196-0.7561-0.4623 ( 3752 PWs) bands (ev): -18.0337 -18.0337 -18.0133 -18.0133 -15.0097 -15.0097 -5.1550 -5.1550 -4.8709 -4.8709 -3.5740 -3.5740 -3.0618 -3.0618 -2.7093 -2.7093 -2.6865 -2.6865 -1.0145 -1.0145 3.3589 3.3589 3.4541 3.4541 3.5301 3.5301 8.0893 8.0893 8.6360 8.6360 8.7476 8.7476 10.7681 10.7681 11.5697 11.5697 12.8080 12.8080 13.5197 13.5197 k = 0.5391-0.7468-0.4566 ( 3758 PWs) bands (ev): -18.0338 -18.0338 -18.0132 -18.0132 -15.0097 -15.0097 -5.1546 -5.1546 -4.8723 -4.8723 -3.5722 -3.5722 -3.0645 -3.0645 -2.7188 -2.7188 -2.6740 -2.6740 -1.0140 -1.0140 3.3580 3.3580 3.4532 3.4532 3.5292 3.5292 8.0899 8.0899 8.6362 8.6362 8.7478 8.7478 10.7320 10.7320 11.6071 11.6071 12.8140 12.8140 13.5118 13.5118 k = 0.5587-0.7375-0.4509 ( 3760 PWs) bands (ev): -18.0340 -18.0340 -18.0131 -18.0131 -15.0097 -15.0097 -5.1540 -5.1540 -4.8746 -4.8746 -3.5692 -3.5692 -3.0689 -3.0689 -2.7275 -2.7275 -2.6604 -2.6604 -1.0132 -1.0132 3.3566 3.3566 3.4517 3.4517 3.5276 3.5276 8.0908 8.0908 8.6365 8.6365 8.7481 8.7481 10.6789 10.6789 11.6622 11.6622 12.8241 12.8241 13.4993 13.4993 k = 0.5783-0.7281-0.4453 ( 3752 PWs) bands (ev): -18.0342 -18.0342 -18.0130 -18.0130 -15.0097 -15.0097 -5.1531 -5.1531 -4.8777 -4.8777 -3.5651 -3.5651 -3.0749 -3.0749 -2.7352 -2.7352 -2.6460 -2.6460 -1.0121 -1.0121 3.3546 3.3546 3.4497 3.4497 3.5255 3.5255 8.0920 8.0920 8.6371 8.6371 8.7486 8.7486 10.6150 10.6150 11.7283 11.7283 12.8381 12.8381 13.4832 13.4832 k = 0.5978-0.7188-0.4396 ( 3746 PWs) bands (ev): -18.0344 -18.0344 -18.0128 -18.0128 -15.0097 -15.0097 -5.1520 -5.1520 -4.8816 -4.8816 -3.5600 -3.5600 -3.0822 -3.0822 -2.7421 -2.7421 -2.6310 -2.6310 -1.0107 -1.0107 3.3521 3.3521 3.4471 3.4471 3.5228 3.5228 8.0933 8.0933 8.6378 8.6378 8.7492 8.7492 10.5449 10.5449 11.7999 11.7999 12.8559 12.8559 13.4650 13.4650 k = 0.6174-0.7095-0.4339 ( 3748 PWs) bands (ev): -18.0347 -18.0347 -18.0126 -18.0126 -15.0097 -15.0097 -5.1506 -5.1506 -4.8862 -4.8862 -3.5538 -3.5538 -3.0907 -3.0907 -2.7483 -2.7483 -2.6154 -2.6154 -1.0090 -1.0090 3.3491 3.3491 3.4442 3.4442 3.5196 3.5196 8.0948 8.0948 8.6388 8.6388 8.7500 8.7500 10.4720 10.4720 11.8729 11.8729 12.8770 12.8770 13.4467 13.4467 k = 0.6370-0.7002-0.4282 ( 3748 PWs) bands (ev): -18.0351 -18.0351 -18.0123 -18.0123 -15.0097 -15.0097 -5.1490 -5.1490 -4.8916 -4.8916 -3.5468 -3.5468 -3.1002 -3.1002 -2.7538 -2.7538 -2.5994 -2.5994 -1.0070 -1.0070 3.3456 3.3456 3.4408 3.4408 3.5160 3.5160 8.0962 8.0962 8.6402 8.6402 8.7509 8.7509 10.3986 10.3986 11.9443 11.9443 12.8999 12.8999 13.4310 13.4310 k = 0.6565-0.6909-0.4225 ( 3747 PWs) bands (ev): -18.0356 -18.0356 -18.0120 -18.0120 -15.0097 -15.0097 -5.1471 -5.1471 -4.8975 -4.8975 -3.5389 -3.5389 -3.1104 -3.1104 -2.7589 -2.7589 -2.5832 -2.5832 -1.0048 -1.0048 3.3416 3.3416 3.4372 3.4372 3.5120 3.5120 8.0974 8.0974 8.6420 8.6420 8.7520 8.7520 10.3262 10.3262 12.0120 12.0120 12.9226 12.9226 13.4214 13.4214 k = 0.6761-0.6816-0.4168 ( 3741 PWs) bands (ev): -18.0360 -18.0360 -18.0116 -18.0116 -15.0097 -15.0097 -5.1450 -5.1450 -4.9040 -4.9040 -3.5304 -3.5304 -3.1211 -3.1211 -2.7635 -2.7635 -2.5669 -2.5669 -1.0024 -1.0024 3.3373 3.3373 3.4333 3.4333 3.5076 3.5076 8.0984 8.0984 8.6441 8.6441 8.7533 8.7533 10.2559 10.2559 12.0745 12.0745 12.9418 12.9418 13.4220 13.4220 k = 0.6956-0.6723-0.4111 ( 3739 PWs) bands (ev): -18.0366 -18.0366 -18.0112 -18.0112 -15.0097 -15.0097 -5.1425 -5.1425 -4.9109 -4.9109 -3.5212 -3.5212 -3.1322 -3.1322 -2.7677 -2.7677 -2.5507 -2.5507 -0.9998 -0.9998 3.3327 3.3327 3.4293 3.4293 3.5030 3.5030 8.0989 8.0989 8.6467 8.6467 8.7547 8.7547 10.1885 10.1885 12.1309 12.1309 12.9538 12.9538 13.4368 13.4368 k = 0.7152-0.6630-0.4054 ( 3742 PWs) bands (ev): -18.0372 -18.0372 -18.0108 -18.0108 -15.0097 -15.0097 -5.1398 -5.1398 -4.9182 -4.9182 -3.5116 -3.5116 -3.1434 -3.1434 -2.7716 -2.7716 -2.5347 -2.5347 -0.9970 -0.9970 3.3278 3.3278 3.4252 3.4252 3.4982 3.4982 8.0990 8.0990 8.6497 8.6497 8.7563 8.7563 10.1246 10.1246 12.1811 12.1811 12.9566 12.9566 13.4679 13.4679 k = 0.7348-0.6537-0.3997 ( 3754 PWs) bands (ev): -18.0379 -18.0379 -18.0103 -18.0103 -15.0097 -15.0097 -5.1369 -5.1369 -4.9257 -4.9257 -3.5017 -3.5017 -3.1548 -3.1548 -2.7753 -2.7753 -2.5190 -2.5190 -0.9940 -0.9940 3.3227 3.3227 3.4211 3.4211 3.4932 3.4932 8.0986 8.0986 8.6531 8.6531 8.7581 8.7581 10.0647 10.0647 12.2252 12.2252 12.9500 12.9500 13.5146 13.5146 k = 0.7543-0.6444-0.3941 ( 3752 PWs) bands (ev): -18.0386 -18.0386 -18.0098 -18.0098 -15.0096 -15.0096 -5.1337 -5.1337 -4.9333 -4.9333 -3.4915 -3.4915 -3.1661 -3.1661 -2.7788 -2.7788 -2.5039 -2.5039 -0.9910 -0.9910 3.3176 3.3176 3.4171 3.4171 3.4882 3.4882 8.0975 8.0975 8.6568 8.6568 8.7599 8.7599 10.0093 10.0093 12.2637 12.2637 12.9363 12.9363 13.5741 13.5741 k = 0.7739-0.6351-0.3884 ( 3759 PWs) bands (ev): -18.0394 -18.0394 -18.0093 -18.0093 -15.0096 -15.0096 -5.1302 -5.1302 -4.9410 -4.9410 -3.4812 -3.4812 -3.1772 -3.1772 -2.7820 -2.7820 -2.4894 -2.4894 -0.9878 -0.9878 3.3125 3.3125 3.4133 3.4133 3.4833 3.4833 8.0959 8.0959 8.6606 8.6606 8.7619 8.7619 9.9586 9.9586 12.2972 12.2972 12.9182 12.9182 13.6423 13.6423 k = 0.7935-0.6258-0.3827 ( 3757 PWs) bands (ev): -18.0402 -18.0402 -18.0087 -18.0087 -15.0096 -15.0096 -5.1266 -5.1266 -4.9487 -4.9487 -3.4710 -3.4710 -3.1881 -3.1881 -2.7851 -2.7851 -2.4756 -2.4756 -0.9847 -0.9847 3.3075 3.3075 3.4096 3.4096 3.4785 3.4785 8.0937 8.0937 8.6645 8.6645 8.7640 8.7640 9.9130 9.9130 12.3262 12.3262 12.8981 12.8981 13.7158 13.7158 k = 0.8130-0.6165-0.3770 ( 3758 PWs) bands (ev): -18.0411 -18.0411 -18.0081 -18.0081 -15.0095 -15.0095 -5.1227 -5.1227 -4.9562 -4.9562 -3.4609 -3.4609 -3.1986 -3.1986 -2.7880 -2.7880 -2.4627 -2.4627 -0.9815 -0.9815 3.3026 3.3026 3.4062 3.4062 3.4739 3.4739 8.0910 8.0910 8.6683 8.6683 8.7660 8.7660 9.8727 9.8727 12.3512 12.3512 12.8780 12.8780 13.7911 13.7911 Writing output data file Ba2NF.save init_run : 0.37s CPU 0.48s WALL ( 1 calls) electrons : 133.37s CPU 135.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 133.36s CPU 135.12s 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 : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 305 calls) cegterg : 122.67s CPU 124.01s WALL ( 335 calls) Called by sum_band: Called by *egterg: h_psi : 92.80s CPU 93.97s WALL ( 5955 calls) s_psi : 2.10s CPU 2.06s WALL ( 5955 calls) g_psi : 0.15s CPU 0.14s WALL ( 5315 calls) cdiaghg : 28.58s CPU 29.33s WALL ( 5620 calls) cegterg:over : 3.12s CPU 2.98s WALL ( 5315 calls) cegterg:upda : 2.66s CPU 2.63s WALL ( 5315 calls) cegterg:last : 1.39s CPU 1.29s WALL ( 945 calls) cdiaghg:chol : 1.55s CPU 1.65s WALL ( 5620 calls) cdiaghg:inve : 0.85s CPU 0.93s WALL ( 5620 calls) cdiaghg:para : 1.76s CPU 1.68s WALL ( 11240 calls) Called by h_psi: h_psi:vloc : 87.90s CPU 88.98s WALL ( 5955 calls) h_psi:vnl : 4.80s CPU 4.86s WALL ( 5955 calls) add_vuspsi : 2.57s CPU 2.48s WALL ( 5955 calls) General routines calbec : 2.22s CPU 2.37s WALL ( 5955 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 80.69s CPU 81.76s WALL ( 510380 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.15s WALL ( 610 calls) Parallel routines fft_scatter : 20.52s CPU 20.95s WALL ( 510403 calls) PWSCF : 2m25.22s CPU 2m40.70s WALL This run was terminated on: 14:26:27 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=