Program PWSCF v.5.1.1 starts on 31May2015 at 19:32:19 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./TiS2.save/ file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 12 3 2864 611 94 Max 35 13 4 2877 640 109 Sum 1651 595 179 137681 29903 4785 bravais-lattice index = 14 lattice parameter (alat) = 6.4559 a.u. unit-cell volume = 589.5253 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.455937 celldm(2)= 1.000000 celldm(3)= 2.594008 celldm(4)= 0.185090 celldm(5)= 0.185090 celldm(6)= 0.502554 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.502554 0.864546 0.000000 ) a(3) = ( 0.480125 0.276257 2.534174 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.581292 -0.126092 ) b(2) = ( 0.000000 1.156676 -0.126092 ) b(3) = ( 0.000000 0.000000 0.394606 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ti 12.00 47.86700 Ti( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 432 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0090909 0.0052308 -0.0022926), wk = 0.0023148 k( 3) = ( 0.0181818 0.0104615 -0.0045852), wk = 0.0023148 k( 4) = ( 0.0272727 0.0156923 -0.0068778), wk = 0.0023148 k( 5) = ( 0.0363636 0.0209231 -0.0091703), wk = 0.0023148 k( 6) = ( 0.0454546 0.0261538 -0.0114629), wk = 0.0023148 k( 7) = ( 0.0545455 0.0313846 -0.0137555), wk = 0.0023148 k( 8) = ( 0.0636364 0.0366154 -0.0160481), wk = 0.0023148 k( 9) = ( 0.0727273 0.0418461 -0.0183407), wk = 0.0023148 k( 10) = ( 0.0818182 0.0470769 -0.0206333), wk = 0.0023148 k( 11) = ( 0.0909091 0.0523077 -0.0229258), wk = 0.0023148 k( 12) = ( 0.1000000 0.0575385 -0.0252184), wk = 0.0023148 k( 13) = ( 0.1090909 0.0627692 -0.0275110), wk = 0.0023148 k( 14) = ( 0.1181818 0.0680000 -0.0298036), wk = 0.0023148 k( 15) = ( 0.1272727 0.0732308 -0.0320962), wk = 0.0023148 k( 16) = ( 0.1363636 0.0784615 -0.0343888), wk = 0.0023148 k( 17) = ( 0.1454545 0.0836923 -0.0366814), wk = 0.0023148 k( 18) = ( 0.1545455 0.0889231 -0.0389739), wk = 0.0023148 k( 19) = ( 0.1636364 0.0941538 -0.0412665), wk = 0.0023148 k( 20) = ( 0.1727273 0.0993846 -0.0435591), wk = 0.0023148 k( 21) = ( 0.1818182 0.1046154 -0.0458517), wk = 0.0023148 k( 22) = ( 0.1909091 0.1098461 -0.0481443), wk = 0.0023148 k( 23) = ( 0.2000000 0.1150769 -0.0504369), wk = 0.0023148 k( 24) = ( 0.2090909 0.1203077 -0.0527294), wk = 0.0023148 k( 25) = ( 0.2181818 0.1255385 -0.0550220), wk = 0.0023148 k( 26) = ( 0.2272727 0.1307692 -0.0573146), wk = 0.0023148 k( 27) = ( 0.2363636 0.1360000 -0.0596072), wk = 0.0023148 k( 28) = ( 0.2454545 0.1412308 -0.0618998), wk = 0.0023148 k( 29) = ( 0.2545455 0.1464615 -0.0641924), wk = 0.0023148 k( 30) = ( 0.2636364 0.1516923 -0.0664849), wk = 0.0023148 k( 31) = ( 0.2727273 0.1569231 -0.0687775), wk = 0.0023148 k( 32) = ( 0.2818182 0.1621538 -0.0710701), wk = 0.0023148 k( 33) = ( 0.2909091 0.1673846 -0.0733627), wk = 0.0023148 k( 34) = ( 0.3000000 0.1726154 -0.0756553), wk = 0.0023148 k( 35) = ( 0.3090909 0.1778461 -0.0779479), wk = 0.0023148 k( 36) = ( 0.3181818 0.1830769 -0.0802405), wk = 0.0023148 k( 37) = ( 0.3272727 0.1883077 -0.0825330), wk = 0.0023148 k( 38) = ( 0.3363636 0.1935384 -0.0848256), wk = 0.0023148 k( 39) = ( 0.3454546 0.1987692 -0.0871182), wk = 0.0023148 k( 40) = ( 0.3545454 0.2040000 -0.0894108), wk = 0.0023148 k( 41) = ( 0.3636364 0.2092307 -0.0917034), wk = 0.0023148 k( 42) = ( 0.3727273 0.2144615 -0.0939960), wk = 0.0023148 k( 43) = ( 0.3818182 0.2196923 -0.0962885), wk = 0.0023148 k( 44) = ( 0.3909091 0.2249231 -0.0985811), wk = 0.0023148 k( 45) = ( 0.4000000 0.2301538 -0.1008737), wk = 0.0023148 k( 46) = ( 0.4090909 0.2353846 -0.1031663), wk = 0.0023148 k( 47) = ( 0.4181818 0.2406154 -0.1054589), wk = 0.0023148 k( 48) = ( 0.4272727 0.2458461 -0.1077515), wk = 0.0023148 k( 49) = ( 0.4363636 0.2510769 -0.1100441), wk = 0.0023148 k( 50) = ( 0.4454546 0.2563077 -0.1123366), wk = 0.0023148 k( 51) = ( 0.4545455 0.2615384 -0.1146292), wk = 0.0023148 k( 52) = ( 0.4636364 0.2667692 -0.1169218), wk = 0.0023148 k( 53) = ( 0.4727273 0.2720000 -0.1192144), wk = 0.0023148 k( 54) = ( 0.4818182 0.2772307 -0.1215070), wk = 0.0023148 k( 55) = ( 0.4909091 0.2824615 -0.1237996), wk = 0.0023148 k( 56) = ( 0.5000000 0.2876923 -0.1260921), wk = 0.0023148 k( 57) = ( 0.5000000 0.2876923 -0.1260921), wk = 0.0023148 k( 58) = ( 0.5019274 0.2888013 -0.1159192), wk = 0.0023148 k( 59) = ( 0.5038547 0.2899102 -0.1057462), wk = 0.0023148 k( 60) = ( 0.5057821 0.2910192 -0.0955732), wk = 0.0023148 k( 61) = ( 0.5077095 0.2921282 -0.0854003), wk = 0.0023148 k( 62) = ( 0.5096369 0.2932372 -0.0752273), wk = 0.0023148 k( 63) = ( 0.5115642 0.2943462 -0.0650543), wk = 0.0023148 k( 64) = ( 0.5134916 0.2954551 -0.0548814), wk = 0.0023148 k( 65) = ( 0.5134916 0.2954551 -0.0548814), wk = 0.0023148 k( 66) = ( 0.5123673 0.2948082 -0.0443737), wk = 0.0023148 k( 67) = ( 0.5112430 0.2941613 -0.0338660), wk = 0.0023148 k( 68) = ( 0.5101187 0.2935144 -0.0233583), wk = 0.0023148 k( 69) = ( 0.5089944 0.2928675 -0.0128507), wk = 0.0023148 k( 70) = ( 0.5078701 0.2922206 -0.0023430), wk = 0.0023148 k( 71) = ( 0.5067458 0.2915737 0.0081647), wk = 0.0023148 k( 72) = ( 0.5056215 0.2909268 0.0186724), wk = 0.0023148 k( 73) = ( 0.5044972 0.2902799 0.0291801), wk = 0.0023148 k( 74) = ( 0.5033729 0.2896330 0.0396877), wk = 0.0023148 k( 75) = ( 0.5022486 0.2889861 0.0501954), wk = 0.0023148 k( 76) = ( 0.5011243 0.2883392 0.0607031), wk = 0.0023148 k( 77) = ( 0.5000000 0.2876923 0.0712108), wk = 0.0023148 k( 78) = ( 0.5000000 0.2876923 0.0712108), wk = 0.0023148 k( 79) = ( 0.5053229 0.2784413 0.0712108), wk = 0.0023148 k( 80) = ( 0.5106457 0.2691904 0.0712108), wk = 0.0023148 k( 81) = ( 0.5159686 0.2599394 0.0712108), wk = 0.0023148 k( 82) = ( 0.5212914 0.2506885 0.0712108), wk = 0.0023148 k( 83) = ( 0.5266143 0.2414375 0.0712108), wk = 0.0023148 k( 84) = ( 0.5319371 0.2321866 0.0712108), wk = 0.0023148 k( 85) = ( 0.5372600 0.2229356 0.0712108), wk = 0.0023148 k( 86) = ( 0.5425829 0.2136846 0.0712108), wk = 0.0023148 k( 87) = ( 0.5479057 0.2044337 0.0712108), wk = 0.0023148 k( 88) = ( 0.5532286 0.1951827 0.0712108), wk = 0.0023148 k( 89) = ( 0.5585514 0.1859318 0.0712108), wk = 0.0023148 k( 90) = ( 0.5638743 0.1766808 0.0712108), wk = 0.0023148 k( 91) = ( 0.5691971 0.1674299 0.0712108), wk = 0.0023148 k( 92) = ( 0.5745200 0.1581789 0.0712108), wk = 0.0023148 k( 93) = ( 0.5798429 0.1489279 0.0712108), wk = 0.0023148 k( 94) = ( 0.5851657 0.1396770 0.0712108), wk = 0.0023148 k( 95) = ( 0.5904886 0.1304260 0.0712108), wk = 0.0023148 k( 96) = ( 0.5958114 0.1211751 0.0712108), wk = 0.0023148 k( 97) = ( 0.6011343 0.1119241 0.0712108), wk = 0.0023148 k( 98) = ( 0.6064572 0.1026732 0.0712108), wk = 0.0023148 k( 99) = ( 0.6117800 0.0934222 0.0712108), wk = 0.0023148 k( 100) = ( 0.6171029 0.0841712 0.0712108), wk = 0.0023148 k( 101) = ( 0.6224257 0.0749203 0.0712108), wk = 0.0023148 k( 102) = ( 0.6277486 0.0656693 0.0712108), wk = 0.0023148 k( 103) = ( 0.6330714 0.0564184 0.0712108), wk = 0.0023148 k( 104) = ( 0.6383943 0.0471674 0.0712108), wk = 0.0023148 k( 105) = ( 0.6437171 0.0379165 0.0712108), wk = 0.0023148 k( 106) = ( 0.6490400 0.0286655 0.0712108), wk = 0.0023148 k( 107) = ( 0.6543629 0.0194146 0.0712108), wk = 0.0023148 k( 108) = ( 0.6596857 0.0101636 0.0712108), wk = 0.0023148 k( 109) = ( 0.6650086 0.0009126 0.0712108), wk = 0.0023148 k( 110) = ( 0.6703314 -0.0083383 0.0712108), wk = 0.0023148 k( 111) = ( 0.6756543 -0.0175893 0.0712108), wk = 0.0023148 k( 112) = ( 0.3243457 -0.5637025 0.1973029), wk = 0.0023148 k( 113) = ( 0.3189400 -0.5543074 0.1973029), wk = 0.0023148 k( 114) = ( 0.3135342 -0.5449124 0.1973029), wk = 0.0023148 k( 115) = ( 0.3081284 -0.5355174 0.1973029), wk = 0.0023148 k( 116) = ( 0.3027227 -0.5261223 0.1973029), wk = 0.0023148 k( 117) = ( 0.2973169 -0.5167273 0.1973029), wk = 0.0023148 k( 118) = ( 0.2919111 -0.5073322 0.1973029), wk = 0.0023148 k( 119) = ( 0.2865054 -0.4979372 0.1973029), wk = 0.0023148 k( 120) = ( 0.2810996 -0.4885422 0.1973029), wk = 0.0023148 k( 121) = ( 0.2756939 -0.4791471 0.1973029), wk = 0.0023148 k( 122) = ( 0.2702881 -0.4697521 0.1973029), wk = 0.0023148 k( 123) = ( 0.2648823 -0.4603570 0.1973029), wk = 0.0023148 k( 124) = ( 0.2594766 -0.4509620 0.1973029), wk = 0.0023148 k( 125) = ( 0.2540708 -0.4415670 0.1973029), wk = 0.0023148 k( 126) = ( 0.2486650 -0.4321719 0.1973029), wk = 0.0023148 k( 127) = ( 0.2432593 -0.4227769 0.1973029), wk = 0.0023148 k( 128) = ( 0.2378535 -0.4133818 0.1973029), wk = 0.0023148 k( 129) = ( 0.2324478 -0.4039868 0.1973029), wk = 0.0023148 k( 130) = ( 0.2270420 -0.3945917 0.1973029), wk = 0.0023148 k( 131) = ( 0.2216362 -0.3851967 0.1973029), wk = 0.0023148 k( 132) = ( 0.2162305 -0.3758017 0.1973029), wk = 0.0023148 k( 133) = ( 0.2108247 -0.3664066 0.1973029), wk = 0.0023148 k( 134) = ( 0.2054189 -0.3570116 0.1973029), wk = 0.0023148 k( 135) = ( 0.2000132 -0.3476165 0.1973029), wk = 0.0023148 k( 136) = ( 0.1946074 -0.3382215 0.1973029), wk = 0.0023148 k( 137) = ( 0.1892017 -0.3288264 0.1973029), wk = 0.0023148 k( 138) = ( 0.1837959 -0.3194314 0.1973029), wk = 0.0023148 k( 139) = ( 0.1783901 -0.3100364 0.1973029), wk = 0.0023148 k( 140) = ( 0.1729844 -0.3006413 0.1973029), wk = 0.0023148 k( 141) = ( 0.1675786 -0.2912463 0.1973029), wk = 0.0023148 k( 142) = ( 0.1621729 -0.2818513 0.1973029), wk = 0.0023148 k( 143) = ( 0.1567671 -0.2724562 0.1973029), wk = 0.0023148 k( 144) = ( 0.1513613 -0.2630612 0.1973029), wk = 0.0023148 k( 145) = ( 0.1459556 -0.2536661 0.1973029), wk = 0.0023148 k( 146) = ( 0.1405498 -0.2442711 0.1973029), wk = 0.0023148 k( 147) = ( 0.1351440 -0.2348760 0.1973029), wk = 0.0023148 k( 148) = ( 0.1297383 -0.2254810 0.1973029), wk = 0.0023148 k( 149) = ( 0.1243325 -0.2160859 0.1973029), wk = 0.0023148 k( 150) = ( 0.1189268 -0.2066909 0.1973029), wk = 0.0023148 k( 151) = ( 0.1135210 -0.1972959 0.1973029), wk = 0.0023148 k( 152) = ( 0.1081152 -0.1879008 0.1973029), wk = 0.0023148 k( 153) = ( 0.1027095 -0.1785058 0.1973029), wk = 0.0023148 k( 154) = ( 0.0973037 -0.1691107 0.1973029), wk = 0.0023148 k( 155) = ( 0.0918980 -0.1597157 0.1973029), wk = 0.0023148 k( 156) = ( 0.0864922 -0.1503207 0.1973029), wk = 0.0023148 k( 157) = ( 0.0810864 -0.1409256 0.1973029), wk = 0.0023148 k( 158) = ( 0.0756807 -0.1315306 0.1973029), wk = 0.0023148 k( 159) = ( 0.0702749 -0.1221355 0.1973029), wk = 0.0023148 k( 160) = ( 0.0648691 -0.1127405 0.1973029), wk = 0.0023148 k( 161) = ( 0.0594634 -0.1033455 0.1973029), wk = 0.0023148 k( 162) = ( 0.0540576 -0.0939504 0.1973029), wk = 0.0023148 k( 163) = ( 0.0486519 -0.0845554 0.1973029), wk = 0.0023148 k( 164) = ( 0.0432461 -0.0751603 0.1973029), wk = 0.0023148 k( 165) = ( 0.0378403 -0.0657653 0.1973029), wk = 0.0023148 k( 166) = ( 0.0324346 -0.0563702 0.1973029), wk = 0.0023148 k( 167) = ( 0.0270288 -0.0469752 0.1973029), wk = 0.0023148 k( 168) = ( 0.0216231 -0.0375802 0.1973029), wk = 0.0023148 k( 169) = ( 0.0162173 -0.0281851 0.1973029), wk = 0.0023148 k( 170) = ( 0.0108115 -0.0187901 0.1973029), wk = 0.0023148 k( 171) = ( 0.0054058 -0.0093950 0.1973029), wk = 0.0023148 k( 172) = ( 0.0000000 0.0000000 0.1973029), wk = 0.0023148 k( 173) = ( 0.0000000 0.0000000 0.1973029), wk = 0.0023148 k( 174) = ( 0.0093559 0.0053833 0.1973029), wk = 0.0023148 k( 175) = ( 0.0187119 0.0107665 0.1973029), wk = 0.0023148 k( 176) = ( 0.0280678 0.0161498 0.1973029), wk = 0.0023148 k( 177) = ( 0.0374237 0.0215330 0.1973029), wk = 0.0023148 k( 178) = ( 0.0467796 0.0269163 0.1973029), wk = 0.0023148 k( 179) = ( 0.0561356 0.0322995 0.1973029), wk = 0.0023148 k( 180) = ( 0.0654915 0.0376828 0.1973029), wk = 0.0023148 k( 181) = ( 0.0748474 0.0430661 0.1973029), wk = 0.0023148 k( 182) = ( 0.0842034 0.0484493 0.1973029), wk = 0.0023148 k( 183) = ( 0.0935593 0.0538326 0.1973029), wk = 0.0023148 k( 184) = ( 0.1029152 0.0592158 0.1973029), wk = 0.0023148 k( 185) = ( 0.1122712 0.0645991 0.1973029), wk = 0.0023148 k( 186) = ( 0.1216271 0.0699824 0.1973029), wk = 0.0023148 k( 187) = ( 0.1309830 0.0753656 0.1973029), wk = 0.0023148 k( 188) = ( 0.1403390 0.0807489 0.1973029), wk = 0.0023148 k( 189) = ( 0.1496949 0.0861321 0.1973029), wk = 0.0023148 k( 190) = ( 0.1590508 0.0915154 0.1973029), wk = 0.0023148 k( 191) = ( 0.1684067 0.0968986 0.1973029), wk = 0.0023148 k( 192) = ( 0.1777627 0.1022819 0.1973029), wk = 0.0023148 k( 193) = ( 0.1871186 0.1076652 0.1973029), wk = 0.0023148 k( 194) = ( 0.1964745 0.1130484 0.1973029), wk = 0.0023148 k( 195) = ( 0.2058305 0.1184317 0.1973029), wk = 0.0023148 k( 196) = ( 0.2151864 0.1238149 0.1973029), wk = 0.0023148 k( 197) = ( 0.2245423 0.1291982 0.1973029), wk = 0.0023148 k( 198) = ( 0.2338983 0.1345815 0.1973029), wk = 0.0023148 k( 199) = ( 0.2432542 0.1399647 0.1973029), wk = 0.0023148 k( 200) = ( 0.2526101 0.1453480 0.1973029), wk = 0.0023148 k( 201) = ( 0.2619661 0.1507312 0.1973029), wk = 0.0023148 k( 202) = ( 0.2713220 0.1561145 0.1973029), wk = 0.0023148 k( 203) = ( 0.2806779 0.1614977 0.1973029), wk = 0.0023148 k( 204) = ( 0.2900338 0.1668810 0.1973029), wk = 0.0023148 k( 205) = ( 0.2993898 0.1722643 0.1973029), wk = 0.0023148 k( 206) = ( 0.3087457 0.1776475 0.1973029), wk = 0.0023148 k( 207) = ( 0.3181016 0.1830308 0.1973029), wk = 0.0023148 k( 208) = ( 0.3274576 0.1884140 0.1973029), wk = 0.0023148 k( 209) = ( 0.3368135 0.1937973 0.1973029), wk = 0.0023148 k( 210) = ( 0.3461694 0.1991805 0.1973029), wk = 0.0023148 k( 211) = ( 0.3555254 0.2045638 0.1973029), wk = 0.0023148 k( 212) = ( 0.3648813 0.2099471 0.1973029), wk = 0.0023148 k( 213) = ( 0.3742372 0.2153303 0.1973029), wk = 0.0023148 k( 214) = ( 0.3835932 0.2207136 0.1973029), wk = 0.0023148 k( 215) = ( 0.3929491 0.2260968 0.1973029), wk = 0.0023148 k( 216) = ( 0.4023050 0.2314801 0.1973029), wk = 0.0023148 k( 217) = ( 0.4116610 0.2368634 0.1973029), wk = 0.0023148 k( 218) = ( 0.4210169 0.2422466 0.1973029), wk = 0.0023148 k( 219) = ( 0.4303728 0.2476299 0.1973029), wk = 0.0023148 k( 220) = ( 0.4397287 0.2530131 0.1973029), wk = 0.0023148 k( 221) = ( 0.4490847 0.2583964 0.1973029), wk = 0.0023148 k( 222) = ( 0.4584406 0.2637796 0.1973029), wk = 0.0023148 k( 223) = ( 0.4677965 0.2691629 0.1973029), wk = 0.0023148 k( 224) = ( 0.4771525 0.2745462 0.1973029), wk = 0.0023148 k( 225) = ( 0.4865084 0.2799294 0.1973029), wk = 0.0023148 k( 226) = ( 0.5000000 0.2876923 -0.1260921), wk = 0.0023148 k( 227) = ( 0.5052671 0.2785383 -0.1260921), wk = 0.0023148 k( 228) = ( 0.5105341 0.2693843 -0.1260921), wk = 0.0023148 k( 229) = ( 0.5158012 0.2602304 -0.1260921), wk = 0.0023148 k( 230) = ( 0.5210682 0.2510764 -0.1260921), wk = 0.0023148 k( 231) = ( 0.5263353 0.2419224 -0.1260921), wk = 0.0023148 k( 232) = ( 0.5316023 0.2327685 -0.1260921), wk = 0.0023148 k( 233) = ( 0.5368694 0.2236145 -0.1260921), wk = 0.0023148 k( 234) = ( 0.5421364 0.2144605 -0.1260921), wk = 0.0023148 k( 235) = ( 0.5474035 0.2053065 -0.1260921), wk = 0.0023148 k( 236) = ( 0.5526705 0.1961526 -0.1260921), wk = 0.0023148 k( 237) = ( 0.5579376 0.1869986 -0.1260921), wk = 0.0023148 k( 238) = ( 0.5632046 0.1778446 -0.1260921), wk = 0.0023148 k( 239) = ( 0.5684717 0.1686907 -0.1260921), wk = 0.0023148 k( 240) = ( 0.5737387 0.1595367 -0.1260921), wk = 0.0023148 k( 241) = ( 0.5790058 0.1503827 -0.1260921), wk = 0.0023148 k( 242) = ( 0.5842728 0.1412288 -0.1260921), wk = 0.0023148 k( 243) = ( 0.5895399 0.1320748 -0.1260921), wk = 0.0023148 k( 244) = ( 0.5948069 0.1229208 -0.1260921), wk = 0.0023148 k( 245) = ( 0.6000740 0.1137668 -0.1260921), wk = 0.0023148 k( 246) = ( 0.6053411 0.1046129 -0.1260921), wk = 0.0023148 k( 247) = ( 0.6106081 0.0954589 -0.1260921), wk = 0.0023148 k( 248) = ( 0.6158752 0.0863049 -0.1260921), wk = 0.0023148 k( 249) = ( 0.6211422 0.0771510 -0.1260921), wk = 0.0023148 k( 250) = ( 0.6264093 0.0679970 -0.1260921), wk = 0.0023148 k( 251) = ( 0.6316763 0.0588430 -0.1260921), wk = 0.0023148 k( 252) = ( 0.6369434 0.0496891 -0.1260921), wk = 0.0023148 k( 253) = ( 0.6422104 0.0405351 -0.1260921), wk = 0.0023148 k( 254) = ( 0.6474775 0.0313811 -0.1260921), wk = 0.0023148 k( 255) = ( 0.6527445 0.0222271 -0.1260921), wk = 0.0023148 k( 256) = ( 0.6580116 0.0130732 -0.1260921), wk = 0.0023148 k( 257) = ( 0.6632786 0.0039192 -0.1260921), wk = 0.0023148 k( 258) = ( 0.3367214 -0.5852110 0.0000000), wk = 0.0023148 k( 259) = ( 0.3313766 -0.5759219 0.0000000), wk = 0.0023148 k( 260) = ( 0.3260318 -0.5666328 0.0000000), wk = 0.0023148 k( 261) = ( 0.3206870 -0.5573438 0.0000000), wk = 0.0023148 k( 262) = ( 0.3153422 -0.5480547 0.0000000), wk = 0.0023148 k( 263) = ( 0.3099974 -0.5387657 0.0000000), wk = 0.0023148 k( 264) = ( 0.3046527 -0.5294766 0.0000000), wk = 0.0023148 k( 265) = ( 0.2993079 -0.5201875 0.0000000), wk = 0.0023148 k( 266) = ( 0.2939631 -0.5108985 0.0000000), wk = 0.0023148 k( 267) = ( 0.2886183 -0.5016094 0.0000000), wk = 0.0023148 k( 268) = ( 0.2832735 -0.4923203 0.0000000), wk = 0.0023148 k( 269) = ( 0.2779287 -0.4830313 0.0000000), wk = 0.0023148 k( 270) = ( 0.2725840 -0.4737422 0.0000000), wk = 0.0023148 k( 271) = ( 0.2672392 -0.4644531 0.0000000), wk = 0.0023148 k( 272) = ( 0.2618944 -0.4551641 0.0000000), wk = 0.0023148 k( 273) = ( 0.2565496 -0.4458750 0.0000000), wk = 0.0023148 k( 274) = ( 0.2512048 -0.4365860 0.0000000), wk = 0.0023148 k( 275) = ( 0.2458600 -0.4272969 0.0000000), wk = 0.0023148 k( 276) = ( 0.2405153 -0.4180078 0.0000000), wk = 0.0023148 k( 277) = ( 0.2351705 -0.4087188 0.0000000), wk = 0.0023148 k( 278) = ( 0.2298257 -0.3994297 0.0000000), wk = 0.0023148 k( 279) = ( 0.2244809 -0.3901406 0.0000000), wk = 0.0023148 k( 280) = ( 0.2191361 -0.3808516 0.0000000), wk = 0.0023148 k( 281) = ( 0.2137913 -0.3715625 0.0000000), wk = 0.0023148 k( 282) = ( 0.2084466 -0.3622734 0.0000000), wk = 0.0023148 k( 283) = ( 0.2031018 -0.3529844 0.0000000), wk = 0.0023148 k( 284) = ( 0.1977570 -0.3436953 0.0000000), wk = 0.0023148 k( 285) = ( 0.1924122 -0.3344063 0.0000000), wk = 0.0023148 k( 286) = ( 0.1870674 -0.3251172 0.0000000), wk = 0.0023148 k( 287) = ( 0.1817226 -0.3158281 0.0000000), wk = 0.0023148 k( 288) = ( 0.1763779 -0.3065391 0.0000000), wk = 0.0023148 k( 289) = ( 0.1710331 -0.2972500 0.0000000), wk = 0.0023148 k( 290) = ( 0.1656883 -0.2879610 0.0000000), wk = 0.0023148 k( 291) = ( 0.1603435 -0.2786719 0.0000000), wk = 0.0023148 k( 292) = ( 0.1549987 -0.2693828 0.0000000), wk = 0.0023148 k( 293) = ( 0.1496539 -0.2600938 0.0000000), wk = 0.0023148 k( 294) = ( 0.1443091 -0.2508047 0.0000000), wk = 0.0023148 k( 295) = ( 0.1389644 -0.2415156 0.0000000), wk = 0.0023148 k( 296) = ( 0.1336196 -0.2322266 0.0000000), wk = 0.0023148 k( 297) = ( 0.1282748 -0.2229375 0.0000000), wk = 0.0023148 k( 298) = ( 0.1229300 -0.2136484 0.0000000), wk = 0.0023148 k( 299) = ( 0.1175852 -0.2043594 0.0000000), wk = 0.0023148 k( 300) = ( 0.1122405 -0.1950703 0.0000000), wk = 0.0023148 k( 301) = ( 0.1068957 -0.1857813 0.0000000), wk = 0.0023148 k( 302) = ( 0.1015509 -0.1764922 0.0000000), wk = 0.0023148 k( 303) = ( 0.0962061 -0.1672031 0.0000000), wk = 0.0023148 k( 304) = ( 0.0908613 -0.1579141 0.0000000), wk = 0.0023148 k( 305) = ( 0.0855165 -0.1486250 0.0000000), wk = 0.0023148 k( 306) = ( 0.0801717 -0.1393359 0.0000000), wk = 0.0023148 k( 307) = ( 0.0748270 -0.1300469 0.0000000), wk = 0.0023148 k( 308) = ( 0.0694822 -0.1207578 0.0000000), wk = 0.0023148 k( 309) = ( 0.0641374 -0.1114688 0.0000000), wk = 0.0023148 k( 310) = ( 0.0587926 -0.1021797 0.0000000), wk = 0.0023148 k( 311) = ( 0.0534478 -0.0928906 0.0000000), wk = 0.0023148 k( 312) = ( 0.0481031 -0.0836016 0.0000000), wk = 0.0023148 k( 313) = ( 0.0427583 -0.0743125 0.0000000), wk = 0.0023148 k( 314) = ( 0.0374135 -0.0650234 0.0000000), wk = 0.0023148 k( 315) = ( 0.0320687 -0.0557344 0.0000000), wk = 0.0023148 k( 316) = ( 0.0267239 -0.0464453 0.0000000), wk = 0.0023148 k( 317) = ( 0.0213791 -0.0371562 0.0000000), wk = 0.0023148 k( 318) = ( 0.0160343 -0.0278672 0.0000000), wk = 0.0023148 k( 319) = ( 0.0106896 -0.0185781 0.0000000), wk = 0.0023148 k( 320) = ( 0.0053448 -0.0092891 0.0000000), wk = 0.0023148 k( 321) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 322) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 323) = ( 0.0092593 -0.0053823 -0.0011675), wk = 0.0023148 k( 324) = ( 0.0185185 -0.0107647 -0.0023350), wk = 0.0023148 k( 325) = ( 0.0277778 -0.0161470 -0.0035026), wk = 0.0023148 k( 326) = ( 0.0370370 -0.0215293 -0.0046701), wk = 0.0023148 k( 327) = ( 0.0462963 -0.0269117 -0.0058376), wk = 0.0023148 k( 328) = ( 0.0555556 -0.0322940 -0.0070051), wk = 0.0023148 k( 329) = ( 0.0648148 -0.0376763 -0.0081726), wk = 0.0023148 k( 330) = ( 0.0740741 -0.0430586 -0.0093402), wk = 0.0023148 k( 331) = ( 0.0833333 -0.0484410 -0.0105077), wk = 0.0023148 k( 332) = ( 0.0925926 -0.0538233 -0.0116752), wk = 0.0023148 k( 333) = ( 0.1018518 -0.0592056 -0.0128427), wk = 0.0023148 k( 334) = ( 0.1111111 -0.0645880 -0.0140102), wk = 0.0023148 k( 335) = ( 0.1203704 -0.0699703 -0.0151778), wk = 0.0023148 k( 336) = ( 0.1296296 -0.0753526 -0.0163453), wk = 0.0023148 k( 337) = ( 0.1388889 -0.0807350 -0.0175128), wk = 0.0023148 k( 338) = ( 0.1481482 -0.0861173 -0.0186803), wk = 0.0023148 k( 339) = ( 0.1574074 -0.0914996 -0.0198478), wk = 0.0023148 k( 340) = ( 0.1666667 -0.0968820 -0.0210154), wk = 0.0023148 k( 341) = ( 0.1759259 -0.1022643 -0.0221829), wk = 0.0023148 k( 342) = ( 0.1851852 -0.1076466 -0.0233504), wk = 0.0023148 k( 343) = ( 0.1944444 -0.1130289 -0.0245179), wk = 0.0023148 k( 344) = ( 0.2037037 -0.1184113 -0.0256854), wk = 0.0023148 k( 345) = ( 0.2129630 -0.1237936 -0.0268530), wk = 0.0023148 k( 346) = ( 0.2222222 -0.1291759 -0.0280205), wk = 0.0023148 k( 347) = ( 0.2314815 -0.1345583 -0.0291880), wk = 0.0023148 k( 348) = ( 0.2407407 -0.1399406 -0.0303555), wk = 0.0023148 k( 349) = ( 0.2500000 -0.1453229 -0.0315230), wk = 0.0023148 k( 350) = ( 0.2592593 -0.1507053 -0.0326906), wk = 0.0023148 k( 351) = ( 0.2685185 -0.1560876 -0.0338581), wk = 0.0023148 k( 352) = ( 0.2777778 -0.1614699 -0.0350256), wk = 0.0023148 k( 353) = ( 0.2870370 -0.1668523 -0.0361931), wk = 0.0023148 k( 354) = ( 0.2962963 -0.1722346 -0.0373606), wk = 0.0023148 k( 355) = ( 0.3055556 -0.1776169 -0.0385282), wk = 0.0023148 k( 356) = ( 0.3148148 -0.1829993 -0.0396957), wk = 0.0023148 k( 357) = ( 0.3240741 -0.1883816 -0.0408632), wk = 0.0023148 k( 358) = ( 0.3333333 -0.1937639 -0.0420307), wk = 0.0023148 k( 359) = ( 0.3425926 -0.1991462 -0.0431982), wk = 0.0023148 k( 360) = ( 0.3518519 -0.2045286 -0.0443658), wk = 0.0023148 k( 361) = ( 0.3611111 -0.2099109 -0.0455333), wk = 0.0023148 k( 362) = ( 0.3703704 -0.2152932 -0.0467008), wk = 0.0023148 k( 363) = ( 0.3796296 -0.2206756 -0.0478683), wk = 0.0023148 k( 364) = ( 0.3888889 -0.2260579 -0.0490358), wk = 0.0023148 k( 365) = ( 0.3981481 -0.2314402 -0.0502034), wk = 0.0023148 k( 366) = ( 0.4074074 -0.2368226 -0.0513709), wk = 0.0023148 k( 367) = ( 0.4166667 -0.2422049 -0.0525384), wk = 0.0023148 k( 368) = ( 0.4259259 -0.2475872 -0.0537059), wk = 0.0023148 k( 369) = ( 0.4351852 -0.2529696 -0.0548734), wk = 0.0023148 k( 370) = ( 0.4444444 -0.2583519 -0.0560410), wk = 0.0023148 k( 371) = ( 0.4537037 -0.2637342 -0.0572085), wk = 0.0023148 k( 372) = ( 0.4629630 -0.2691166 -0.0583760), wk = 0.0023148 k( 373) = ( 0.4722222 -0.2744989 -0.0595435), wk = 0.0023148 k( 374) = ( 0.4814815 -0.2798812 -0.0607110), wk = 0.0023148 k( 375) = ( 0.4907407 -0.2852635 -0.0618786), wk = 0.0023148 k( 376) = ( 0.5000000 -0.2906459 -0.0630461), wk = 0.0023148 k( 377) = ( 0.5000000 -0.2906459 0.1342568), wk = 0.0023148 k( 378) = ( 0.4909091 -0.2853614 0.1318158), wk = 0.0023148 k( 379) = ( 0.4818182 -0.2800769 0.1293748), wk = 0.0023148 k( 380) = ( 0.4727273 -0.2747925 0.1269337), wk = 0.0023148 k( 381) = ( 0.4636364 -0.2695080 0.1244927), wk = 0.0023148 k( 382) = ( 0.4545455 -0.2642235 0.1220517), wk = 0.0023148 k( 383) = ( 0.4454546 -0.2589391 0.1196106), wk = 0.0023148 k( 384) = ( 0.4363636 -0.2536546 0.1171696), wk = 0.0023148 k( 385) = ( 0.4272727 -0.2483701 0.1147286), wk = 0.0023148 k( 386) = ( 0.4181818 -0.2430856 0.1122875), wk = 0.0023148 k( 387) = ( 0.4090909 -0.2378012 0.1098465), wk = 0.0023148 k( 388) = ( 0.4000000 -0.2325167 0.1074055), wk = 0.0023148 k( 389) = ( 0.3909091 -0.2272322 0.1049644), wk = 0.0023148 k( 390) = ( 0.3818182 -0.2219478 0.1025234), wk = 0.0023148 k( 391) = ( 0.3727273 -0.2166633 0.1000824), wk = 0.0023148 k( 392) = ( 0.3636364 -0.2113788 0.0976413), wk = 0.0023148 k( 393) = ( 0.3545454 -0.2060943 0.0952003), wk = 0.0023148 k( 394) = ( 0.3454546 -0.2008099 0.0927593), wk = 0.0023148 k( 395) = ( 0.3363636 -0.1955254 0.0903182), wk = 0.0023148 k( 396) = ( 0.3272727 -0.1902409 0.0878772), wk = 0.0023148 k( 397) = ( 0.3181818 -0.1849565 0.0854362), wk = 0.0023148 k( 398) = ( 0.3090909 -0.1796720 0.0829951), wk = 0.0023148 k( 399) = ( 0.3000000 -0.1743875 0.0805541), wk = 0.0023148 k( 400) = ( 0.2909091 -0.1691031 0.0781131), wk = 0.0023148 k( 401) = ( 0.2818182 -0.1638186 0.0756720), wk = 0.0023148 k( 402) = ( 0.2727273 -0.1585341 0.0732310), wk = 0.0023148 k( 403) = ( 0.2636364 -0.1532496 0.0707900), wk = 0.0023148 k( 404) = ( 0.2545455 -0.1479652 0.0683489), wk = 0.0023148 k( 405) = ( 0.2454545 -0.1426807 0.0659079), wk = 0.0023148 k( 406) = ( 0.2363636 -0.1373962 0.0634669), wk = 0.0023148 k( 407) = ( 0.2272727 -0.1321118 0.0610258), wk = 0.0023148 k( 408) = ( 0.2181818 -0.1268273 0.0585848), wk = 0.0023148 k( 409) = ( 0.2090909 -0.1215428 0.0561438), wk = 0.0023148 k( 410) = ( 0.2000000 -0.1162584 0.0537027), wk = 0.0023148 k( 411) = ( 0.1909091 -0.1109739 0.0512617), wk = 0.0023148 k( 412) = ( 0.1818182 -0.1056894 0.0488207), wk = 0.0023148 k( 413) = ( 0.1727273 -0.1004049 0.0463796), wk = 0.0023148 k( 414) = ( 0.1636364 -0.0951205 0.0439386), wk = 0.0023148 k( 415) = ( 0.1545455 -0.0898360 0.0414976), wk = 0.0023148 k( 416) = ( 0.1454545 -0.0845515 0.0390565), wk = 0.0023148 k( 417) = ( 0.1363636 -0.0792671 0.0366155), wk = 0.0023148 k( 418) = ( 0.1272727 -0.0739826 0.0341745), wk = 0.0023148 k( 419) = ( 0.1181818 -0.0686981 0.0317334), wk = 0.0023148 k( 420) = ( 0.1090909 -0.0634136 0.0292924), wk = 0.0023148 k( 421) = ( 0.1000000 -0.0581292 0.0268514), wk = 0.0023148 k( 422) = ( 0.0909091 -0.0528447 0.0244103), wk = 0.0023148 k( 423) = ( 0.0818182 -0.0475602 0.0219693), wk = 0.0023148 k( 424) = ( 0.0727273 -0.0422758 0.0195283), wk = 0.0023148 k( 425) = ( 0.0636364 -0.0369913 0.0170872), wk = 0.0023148 k( 426) = ( 0.0545455 -0.0317068 0.0146462), wk = 0.0023148 k( 427) = ( 0.0454546 -0.0264224 0.0122052), wk = 0.0023148 k( 428) = ( 0.0363636 -0.0211379 0.0097641), wk = 0.0023148 k( 429) = ( 0.0272727 -0.0158534 0.0073231), wk = 0.0023148 k( 430) = ( 0.0181818 -0.0105689 0.0048821), wk = 0.0023148 k( 431) = ( 0.0090909 -0.0052845 0.0024410), wk = 0.0023148 k( 432) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 2) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0023148 k( 3) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0023148 k( 4) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0023148 k( 5) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0023148 k( 6) = ( 0.0454546 0.0454546 -0.0000000), wk = 0.0023148 k( 7) = ( 0.0545455 0.0545454 0.0000000), wk = 0.0023148 k( 8) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0023148 k( 9) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0023148 k( 10) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0023148 k( 11) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0023148 k( 12) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0023148 k( 13) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0023148 k( 14) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0023148 k( 15) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0023148 k( 16) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0023148 k( 17) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0023148 k( 18) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0023148 k( 19) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0023148 k( 20) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0023148 k( 21) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0023148 k( 22) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0023148 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0023148 k( 24) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0023148 k( 25) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0023148 k( 26) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0023148 k( 27) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0023148 k( 28) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0023148 k( 29) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0023148 k( 30) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0023148 k( 31) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0023148 k( 32) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0023148 k( 33) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0023148 k( 34) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0023148 k( 35) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0023148 k( 36) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0023148 k( 37) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0023148 k( 38) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0023148 k( 39) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0023148 k( 40) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0023148 k( 41) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0023148 k( 42) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0023148 k( 43) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0023148 k( 44) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0023148 k( 45) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0023148 k( 46) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0023148 k( 47) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0023148 k( 48) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0023148 k( 49) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0023148 k( 50) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0023148 k( 51) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0023148 k( 52) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0023148 k( 53) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0023148 k( 54) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0023148 k( 55) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0023148 k( 56) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0023148 k( 57) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0023148 k( 58) = ( 0.5019274 0.5019274 0.0270118), wk = 0.0023148 k( 59) = ( 0.5038547 0.5038547 0.0540236), wk = 0.0023148 k( 60) = ( 0.5057821 0.5057821 0.0810355), wk = 0.0023148 k( 61) = ( 0.5077095 0.5077095 0.1080473), wk = 0.0023148 k( 62) = ( 0.5096369 0.5096369 0.1350591), wk = 0.0023148 k( 63) = ( 0.5115642 0.5115642 0.1620709), wk = 0.0023148 k( 64) = ( 0.5134916 0.5134916 0.1890827), wk = 0.0023148 k( 65) = ( 0.5134916 0.5134916 0.1890827), wk = 0.0023148 k( 66) = ( 0.5123673 0.5123673 0.2149925), wk = 0.0023148 k( 67) = ( 0.5112430 0.5112430 0.2409023), wk = 0.0023148 k( 68) = ( 0.5101187 0.5101187 0.2668120), wk = 0.0023148 k( 69) = ( 0.5089944 0.5089944 0.2927218), wk = 0.0023148 k( 70) = ( 0.5078701 0.5078701 0.3186316), wk = 0.0023148 k( 71) = ( 0.5067458 0.5067458 0.3445414), wk = 0.0023148 k( 72) = ( 0.5056215 0.5056215 0.3704511), wk = 0.0023148 k( 73) = ( 0.5044972 0.5044972 0.3963609), wk = 0.0023148 k( 74) = ( 0.5033729 0.5033729 0.4222707), wk = 0.0023148 k( 75) = ( 0.5022486 0.5022486 0.4481805), wk = 0.0023148 k( 76) = ( 0.5011243 0.5011243 0.4740902), wk = 0.0023148 k( 77) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023148 k( 78) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023148 k( 79) = ( 0.5053229 0.4946771 0.5000000), wk = 0.0023148 k( 80) = ( 0.5106457 0.4893543 0.5000000), wk = 0.0023148 k( 81) = ( 0.5159686 0.4840314 0.5000000), wk = 0.0023148 k( 82) = ( 0.5212914 0.4787086 0.5000000), wk = 0.0023148 k( 83) = ( 0.5266143 0.4733857 0.5000000), wk = 0.0023148 k( 84) = ( 0.5319371 0.4680629 0.5000000), wk = 0.0023148 k( 85) = ( 0.5372600 0.4627400 0.5000000), wk = 0.0023148 k( 86) = ( 0.5425829 0.4574171 0.5000000), wk = 0.0023148 k( 87) = ( 0.5479057 0.4520943 0.5000000), wk = 0.0023148 k( 88) = ( 0.5532286 0.4467714 0.5000000), wk = 0.0023148 k( 89) = ( 0.5585514 0.4414486 0.5000000), wk = 0.0023148 k( 90) = ( 0.5638743 0.4361257 0.5000000), wk = 0.0023148 k( 91) = ( 0.5691971 0.4308029 0.5000000), wk = 0.0023148 k( 92) = ( 0.5745200 0.4254800 0.5000000), wk = 0.0023148 k( 93) = ( 0.5798429 0.4201571 0.5000000), wk = 0.0023148 k( 94) = ( 0.5851657 0.4148343 0.5000000), wk = 0.0023148 k( 95) = ( 0.5904886 0.4095114 0.5000000), wk = 0.0023148 k( 96) = ( 0.5958114 0.4041886 0.5000000), wk = 0.0023148 k( 97) = ( 0.6011343 0.3988657 0.5000000), wk = 0.0023148 k( 98) = ( 0.6064572 0.3935428 0.5000000), wk = 0.0023148 k( 99) = ( 0.6117800 0.3882200 0.5000000), wk = 0.0023148 k( 100) = ( 0.6171029 0.3828971 0.5000000), wk = 0.0023148 k( 101) = ( 0.6224257 0.3775743 0.5000000), wk = 0.0023148 k( 102) = ( 0.6277486 0.3722514 0.5000000), wk = 0.0023148 k( 103) = ( 0.6330714 0.3669286 0.5000000), wk = 0.0023148 k( 104) = ( 0.6383943 0.3616057 0.5000000), wk = 0.0023148 k( 105) = ( 0.6437171 0.3562828 0.5000000), wk = 0.0023148 k( 106) = ( 0.6490400 0.3509600 0.5000000), wk = 0.0023148 k( 107) = ( 0.6543629 0.3456371 0.5000000), wk = 0.0023148 k( 108) = ( 0.6596857 0.3403143 0.5000000), wk = 0.0023148 k( 109) = ( 0.6650086 0.3349914 0.5000000), wk = 0.0023148 k( 110) = ( 0.6703314 0.3296686 0.5000000), wk = 0.0023148 k( 111) = ( 0.6756543 0.3243457 0.5000000), wk = 0.0023148 k( 112) = ( 0.3243457 -0.3243457 0.5000000), wk = 0.0023148 k( 113) = ( 0.3189400 -0.3189400 0.5000000), wk = 0.0023148 k( 114) = ( 0.3135342 -0.3135342 0.5000000), wk = 0.0023148 k( 115) = ( 0.3081284 -0.3081284 0.5000000), wk = 0.0023148 k( 116) = ( 0.3027227 -0.3027227 0.5000000), wk = 0.0023148 k( 117) = ( 0.2973169 -0.2973169 0.5000000), wk = 0.0023148 k( 118) = ( 0.2919111 -0.2919111 0.5000000), wk = 0.0023148 k( 119) = ( 0.2865054 -0.2865054 0.5000000), wk = 0.0023148 k( 120) = ( 0.2810996 -0.2810996 0.5000000), wk = 0.0023148 k( 121) = ( 0.2756939 -0.2756939 0.5000000), wk = 0.0023148 k( 122) = ( 0.2702881 -0.2702881 0.5000000), wk = 0.0023148 k( 123) = ( 0.2648823 -0.2648823 0.5000000), wk = 0.0023148 k( 124) = ( 0.2594766 -0.2594766 0.5000000), wk = 0.0023148 k( 125) = ( 0.2540708 -0.2540708 0.5000000), wk = 0.0023148 k( 126) = ( 0.2486650 -0.2486650 0.5000000), wk = 0.0023148 k( 127) = ( 0.2432593 -0.2432593 0.5000000), wk = 0.0023148 k( 128) = ( 0.2378535 -0.2378535 0.5000000), wk = 0.0023148 k( 129) = ( 0.2324478 -0.2324478 0.5000000), wk = 0.0023148 k( 130) = ( 0.2270420 -0.2270420 0.5000000), wk = 0.0023148 k( 131) = ( 0.2216362 -0.2216362 0.5000000), wk = 0.0023148 k( 132) = ( 0.2162305 -0.2162305 0.5000000), wk = 0.0023148 k( 133) = ( 0.2108247 -0.2108247 0.5000000), wk = 0.0023148 k( 134) = ( 0.2054189 -0.2054189 0.5000000), wk = 0.0023148 k( 135) = ( 0.2000132 -0.2000132 0.5000000), wk = 0.0023148 k( 136) = ( 0.1946074 -0.1946074 0.5000000), wk = 0.0023148 k( 137) = ( 0.1892017 -0.1892017 0.5000000), wk = 0.0023148 k( 138) = ( 0.1837959 -0.1837959 0.5000000), wk = 0.0023148 k( 139) = ( 0.1783901 -0.1783901 0.5000000), wk = 0.0023148 k( 140) = ( 0.1729844 -0.1729844 0.5000000), wk = 0.0023148 k( 141) = ( 0.1675786 -0.1675786 0.5000000), wk = 0.0023148 k( 142) = ( 0.1621729 -0.1621729 0.5000000), wk = 0.0023148 k( 143) = ( 0.1567671 -0.1567671 0.5000000), wk = 0.0023148 k( 144) = ( 0.1513613 -0.1513613 0.5000000), wk = 0.0023148 k( 145) = ( 0.1459556 -0.1459556 0.5000000), wk = 0.0023148 k( 146) = ( 0.1405498 -0.1405498 0.5000000), wk = 0.0023148 k( 147) = ( 0.1351440 -0.1351440 0.5000000), wk = 0.0023148 k( 148) = ( 0.1297383 -0.1297383 0.5000000), wk = 0.0023148 k( 149) = ( 0.1243325 -0.1243325 0.5000000), wk = 0.0023148 k( 150) = ( 0.1189268 -0.1189268 0.5000000), wk = 0.0023148 k( 151) = ( 0.1135210 -0.1135210 0.5000000), wk = 0.0023148 k( 152) = ( 0.1081152 -0.1081152 0.5000000), wk = 0.0023148 k( 153) = ( 0.1027095 -0.1027095 0.5000000), wk = 0.0023148 k( 154) = ( 0.0973037 -0.0973037 0.5000000), wk = 0.0023148 k( 155) = ( 0.0918980 -0.0918980 0.5000000), wk = 0.0023148 k( 156) = ( 0.0864922 -0.0864922 0.5000000), wk = 0.0023148 k( 157) = ( 0.0810864 -0.0810864 0.5000000), wk = 0.0023148 k( 158) = ( 0.0756807 -0.0756807 0.5000000), wk = 0.0023148 k( 159) = ( 0.0702749 -0.0702749 0.5000000), wk = 0.0023148 k( 160) = ( 0.0648691 -0.0648691 0.5000000), wk = 0.0023148 k( 161) = ( 0.0594634 -0.0594634 0.5000000), wk = 0.0023148 k( 162) = ( 0.0540576 -0.0540576 0.5000000), wk = 0.0023148 k( 163) = ( 0.0486519 -0.0486519 0.5000000), wk = 0.0023148 k( 164) = ( 0.0432461 -0.0432461 0.5000000), wk = 0.0023148 k( 165) = ( 0.0378403 -0.0378403 0.5000000), wk = 0.0023148 k( 166) = ( 0.0324346 -0.0324346 0.5000000), wk = 0.0023148 k( 167) = ( 0.0270288 -0.0270288 0.5000000), wk = 0.0023148 k( 168) = ( 0.0216231 -0.0216230 0.5000000), wk = 0.0023148 k( 169) = ( 0.0162173 -0.0162173 0.5000000), wk = 0.0023148 k( 170) = ( 0.0108115 -0.0108115 0.5000000), wk = 0.0023148 k( 171) = ( 0.0054058 -0.0054058 0.5000000), wk = 0.0023148 k( 172) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023148 k( 173) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023148 k( 174) = ( 0.0093559 0.0093559 0.5059792), wk = 0.0023148 k( 175) = ( 0.0187119 0.0187119 0.5119584), wk = 0.0023148 k( 176) = ( 0.0280678 0.0280678 0.5179375), wk = 0.0023148 k( 177) = ( 0.0374237 0.0374237 0.5239167), wk = 0.0023148 k( 178) = ( 0.0467796 0.0467796 0.5298959), wk = 0.0023148 k( 179) = ( 0.0561356 0.0561356 0.5358751), wk = 0.0023148 k( 180) = ( 0.0654915 0.0654915 0.5418542), wk = 0.0023148 k( 181) = ( 0.0748474 0.0748474 0.5478334), wk = 0.0023148 k( 182) = ( 0.0842034 0.0842034 0.5538126), wk = 0.0023148 k( 183) = ( 0.0935593 0.0935593 0.5597918), wk = 0.0023148 k( 184) = ( 0.1029152 0.1029152 0.5657710), wk = 0.0023148 k( 185) = ( 0.1122712 0.1122712 0.5717501), wk = 0.0023148 k( 186) = ( 0.1216271 0.1216271 0.5777293), wk = 0.0023148 k( 187) = ( 0.1309830 0.1309830 0.5837085), wk = 0.0023148 k( 188) = ( 0.1403390 0.1403390 0.5896877), wk = 0.0023148 k( 189) = ( 0.1496949 0.1496949 0.5956668), wk = 0.0023148 k( 190) = ( 0.1590508 0.1590508 0.6016460), wk = 0.0023148 k( 191) = ( 0.1684067 0.1684067 0.6076252), wk = 0.0023148 k( 192) = ( 0.1777627 0.1777627 0.6136044), wk = 0.0023148 k( 193) = ( 0.1871186 0.1871186 0.6195836), wk = 0.0023148 k( 194) = ( 0.1964745 0.1964745 0.6255627), wk = 0.0023148 k( 195) = ( 0.2058305 0.2058305 0.6315419), wk = 0.0023148 k( 196) = ( 0.2151864 0.2151864 0.6375211), wk = 0.0023148 k( 197) = ( 0.2245423 0.2245423 0.6435003), wk = 0.0023148 k( 198) = ( 0.2338983 0.2338983 0.6494795), wk = 0.0023148 k( 199) = ( 0.2432542 0.2432542 0.6554586), wk = 0.0023148 k( 200) = ( 0.2526101 0.2526101 0.6614378), wk = 0.0023148 k( 201) = ( 0.2619661 0.2619661 0.6674170), wk = 0.0023148 k( 202) = ( 0.2713220 0.2713220 0.6733962), wk = 0.0023148 k( 203) = ( 0.2806779 0.2806779 0.6793753), wk = 0.0023148 k( 204) = ( 0.2900338 0.2900338 0.6853545), wk = 0.0023148 k( 205) = ( 0.2993898 0.2993898 0.6913337), wk = 0.0023148 k( 206) = ( 0.3087457 0.3087457 0.6973129), wk = 0.0023148 k( 207) = ( 0.3181016 0.3181016 0.7032921), wk = 0.0023148 k( 208) = ( 0.3274576 0.3274576 0.7092712), wk = 0.0023148 k( 209) = ( 0.3368135 0.3368135 0.7152504), wk = 0.0023148 k( 210) = ( 0.3461694 0.3461694 0.7212296), wk = 0.0023148 k( 211) = ( 0.3555254 0.3555254 0.7272088), wk = 0.0023148 k( 212) = ( 0.3648813 0.3648813 0.7331880), wk = 0.0023148 k( 213) = ( 0.3742372 0.3742372 0.7391671), wk = 0.0023148 k( 214) = ( 0.3835932 0.3835932 0.7451463), wk = 0.0023148 k( 215) = ( 0.3929491 0.3929491 0.7511255), wk = 0.0023148 k( 216) = ( 0.4023050 0.4023050 0.7571047), wk = 0.0023148 k( 217) = ( 0.4116610 0.4116610 0.7630838), wk = 0.0023148 k( 218) = ( 0.4210169 0.4210169 0.7690630), wk = 0.0023148 k( 219) = ( 0.4303728 0.4303728 0.7750422), wk = 0.0023148 k( 220) = ( 0.4397287 0.4397287 0.7810214), wk = 0.0023148 k( 221) = ( 0.4490847 0.4490847 0.7870006), wk = 0.0023148 k( 222) = ( 0.4584406 0.4584406 0.7929797), wk = 0.0023148 k( 223) = ( 0.4677965 0.4677965 0.7989589), wk = 0.0023148 k( 224) = ( 0.4771525 0.4771525 0.8049381), wk = 0.0023148 k( 225) = ( 0.4865084 0.4865084 0.8109173), wk = 0.0023148 k( 226) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0023148 k( 227) = ( 0.5052671 0.4947330 0.0000000), wk = 0.0023148 k( 228) = ( 0.5105341 0.4894659 0.0000000), wk = 0.0023148 k( 229) = ( 0.5158012 0.4841988 0.0000000), wk = 0.0023148 k( 230) = ( 0.5210682 0.4789318 0.0000000), wk = 0.0023148 k( 231) = ( 0.5263353 0.4736647 0.0000000), wk = 0.0023148 k( 232) = ( 0.5316023 0.4683977 0.0000000), wk = 0.0023148 k( 233) = ( 0.5368694 0.4631306 0.0000000), wk = 0.0023148 k( 234) = ( 0.5421364 0.4578636 0.0000000), wk = 0.0023148 k( 235) = ( 0.5474035 0.4525965 0.0000000), wk = 0.0023148 k( 236) = ( 0.5526705 0.4473295 0.0000000), wk = 0.0023148 k( 237) = ( 0.5579376 0.4420624 0.0000000), wk = 0.0023148 k( 238) = ( 0.5632046 0.4367954 0.0000000), wk = 0.0023148 k( 239) = ( 0.5684717 0.4315283 0.0000000), wk = 0.0023148 k( 240) = ( 0.5737387 0.4262613 0.0000000), wk = 0.0023148 k( 241) = ( 0.5790058 0.4209942 0.0000000), wk = 0.0023148 k( 242) = ( 0.5842728 0.4157271 0.0000000), wk = 0.0023148 k( 243) = ( 0.5895399 0.4104601 0.0000000), wk = 0.0023148 k( 244) = ( 0.5948069 0.4051931 0.0000000), wk = 0.0023148 k( 245) = ( 0.6000740 0.3999260 0.0000000), wk = 0.0023148 k( 246) = ( 0.6053411 0.3946589 -0.0000000), wk = 0.0023148 k( 247) = ( 0.6106081 0.3893919 0.0000000), wk = 0.0023148 k( 248) = ( 0.6158752 0.3841248 0.0000000), wk = 0.0023148 k( 249) = ( 0.6211422 0.3788578 0.0000000), wk = 0.0023148 k( 250) = ( 0.6264093 0.3735907 0.0000000), wk = 0.0023148 k( 251) = ( 0.6316763 0.3683237 0.0000000), wk = 0.0023148 k( 252) = ( 0.6369434 0.3630566 0.0000000), wk = 0.0023148 k( 253) = ( 0.6422104 0.3577896 0.0000000), wk = 0.0023148 k( 254) = ( 0.6474775 0.3525225 0.0000000), wk = 0.0023148 k( 255) = ( 0.6527445 0.3472555 0.0000000), wk = 0.0023148 k( 256) = ( 0.6580116 0.3419884 0.0000000), wk = 0.0023148 k( 257) = ( 0.6632786 0.3367214 0.0000000), wk = 0.0023148 k( 258) = ( 0.3367214 -0.3367214 -0.0000000), wk = 0.0023148 k( 259) = ( 0.3313766 -0.3313766 0.0000000), wk = 0.0023148 k( 260) = ( 0.3260318 -0.3260318 0.0000000), wk = 0.0023148 k( 261) = ( 0.3206870 -0.3206870 0.0000000), wk = 0.0023148 k( 262) = ( 0.3153422 -0.3153422 0.0000000), wk = 0.0023148 k( 263) = ( 0.3099974 -0.3099974 0.0000000), wk = 0.0023148 k( 264) = ( 0.3046527 -0.3046527 0.0000000), wk = 0.0023148 k( 265) = ( 0.2993079 -0.2993079 0.0000000), wk = 0.0023148 k( 266) = ( 0.2939631 -0.2939631 0.0000000), wk = 0.0023148 k( 267) = ( 0.2886183 -0.2886183 -0.0000000), wk = 0.0023148 k( 268) = ( 0.2832735 -0.2832735 0.0000000), wk = 0.0023148 k( 269) = ( 0.2779287 -0.2779287 0.0000000), wk = 0.0023148 k( 270) = ( 0.2725840 -0.2725840 0.0000000), wk = 0.0023148 k( 271) = ( 0.2672392 -0.2672392 0.0000000), wk = 0.0023148 k( 272) = ( 0.2618944 -0.2618944 0.0000000), wk = 0.0023148 k( 273) = ( 0.2565496 -0.2565496 0.0000000), wk = 0.0023148 k( 274) = ( 0.2512048 -0.2512048 0.0000000), wk = 0.0023148 k( 275) = ( 0.2458600 -0.2458600 0.0000000), wk = 0.0023148 k( 276) = ( 0.2405153 -0.2405152 0.0000000), wk = 0.0023148 k( 277) = ( 0.2351705 -0.2351705 0.0000000), wk = 0.0023148 k( 278) = ( 0.2298257 -0.2298257 0.0000000), wk = 0.0023148 k( 279) = ( 0.2244809 -0.2244809 0.0000000), wk = 0.0023148 k( 280) = ( 0.2191361 -0.2191361 0.0000000), wk = 0.0023148 k( 281) = ( 0.2137913 -0.2137913 0.0000000), wk = 0.0023148 k( 282) = ( 0.2084466 -0.2084466 0.0000000), wk = 0.0023148 k( 283) = ( 0.2031018 -0.2031018 0.0000000), wk = 0.0023148 k( 284) = ( 0.1977570 -0.1977570 0.0000000), wk = 0.0023148 k( 285) = ( 0.1924122 -0.1924122 -0.0000000), wk = 0.0023148 k( 286) = ( 0.1870674 -0.1870674 0.0000000), wk = 0.0023148 k( 287) = ( 0.1817226 -0.1817226 -0.0000000), wk = 0.0023148 k( 288) = ( 0.1763779 -0.1763778 0.0000000), wk = 0.0023148 k( 289) = ( 0.1710331 -0.1710331 -0.0000000), wk = 0.0023148 k( 290) = ( 0.1656883 -0.1656883 0.0000000), wk = 0.0023148 k( 291) = ( 0.1603435 -0.1603435 0.0000000), wk = 0.0023148 k( 292) = ( 0.1549987 -0.1549987 0.0000000), wk = 0.0023148 k( 293) = ( 0.1496539 -0.1496539 -0.0000000), wk = 0.0023148 k( 294) = ( 0.1443091 -0.1443091 0.0000000), wk = 0.0023148 k( 295) = ( 0.1389644 -0.1389644 0.0000000), wk = 0.0023148 k( 296) = ( 0.1336196 -0.1336196 0.0000000), wk = 0.0023148 k( 297) = ( 0.1282748 -0.1282748 0.0000000), wk = 0.0023148 k( 298) = ( 0.1229300 -0.1229300 0.0000000), wk = 0.0023148 k( 299) = ( 0.1175852 -0.1175852 0.0000000), wk = 0.0023148 k( 300) = ( 0.1122405 -0.1122404 0.0000000), wk = 0.0023148 k( 301) = ( 0.1068957 -0.1068957 0.0000000), wk = 0.0023148 k( 302) = ( 0.1015509 -0.1015509 0.0000000), wk = 0.0023148 k( 303) = ( 0.0962061 -0.0962061 -0.0000000), wk = 0.0023148 k( 304) = ( 0.0908613 -0.0908613 -0.0000000), wk = 0.0023148 k( 305) = ( 0.0855165 -0.0855165 0.0000000), wk = 0.0023148 k( 306) = ( 0.0801717 -0.0801717 0.0000000), wk = 0.0023148 k( 307) = ( 0.0748270 -0.0748270 -0.0000000), wk = 0.0023148 k( 308) = ( 0.0694822 -0.0694822 0.0000000), wk = 0.0023148 k( 309) = ( 0.0641374 -0.0641374 0.0000000), wk = 0.0023148 k( 310) = ( 0.0587926 -0.0587926 0.0000000), wk = 0.0023148 k( 311) = ( 0.0534478 -0.0534478 0.0000000), wk = 0.0023148 k( 312) = ( 0.0481031 -0.0481031 -0.0000000), wk = 0.0023148 k( 313) = ( 0.0427583 -0.0427583 0.0000000), wk = 0.0023148 k( 314) = ( 0.0374135 -0.0374135 0.0000000), wk = 0.0023148 k( 315) = ( 0.0320687 -0.0320687 0.0000000), wk = 0.0023148 k( 316) = ( 0.0267239 -0.0267239 0.0000000), wk = 0.0023148 k( 317) = ( 0.0213791 -0.0213791 0.0000000), wk = 0.0023148 k( 318) = ( 0.0160343 -0.0160343 0.0000000), wk = 0.0023148 k( 319) = ( 0.0106896 -0.0106896 0.0000000), wk = 0.0023148 k( 320) = ( 0.0053448 -0.0053448 0.0000000), wk = 0.0023148 k( 321) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 322) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 k( 323) = ( 0.0092593 0.0000000 0.0000000), wk = 0.0023148 k( 324) = ( 0.0185185 0.0000000 0.0000000), wk = 0.0023148 k( 325) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0023148 k( 326) = ( 0.0370370 0.0000000 0.0000000), wk = 0.0023148 k( 327) = ( 0.0462963 0.0000000 0.0000000), wk = 0.0023148 k( 328) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0023148 k( 329) = ( 0.0648148 0.0000000 0.0000000), wk = 0.0023148 k( 330) = ( 0.0740741 0.0000000 0.0000000), wk = 0.0023148 k( 331) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0023148 k( 332) = ( 0.0925926 0.0000000 0.0000000), wk = 0.0023148 k( 333) = ( 0.1018518 0.0000000 0.0000000), wk = 0.0023148 k( 334) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0023148 k( 335) = ( 0.1203704 0.0000000 0.0000000), wk = 0.0023148 k( 336) = ( 0.1296296 0.0000000 0.0000000), wk = 0.0023148 k( 337) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0023148 k( 338) = ( 0.1481482 0.0000000 0.0000000), wk = 0.0023148 k( 339) = ( 0.1574074 0.0000000 0.0000000), wk = 0.0023148 k( 340) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0023148 k( 341) = ( 0.1759259 0.0000000 0.0000000), wk = 0.0023148 k( 342) = ( 0.1851852 -0.0000000 0.0000000), wk = 0.0023148 k( 343) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0023148 k( 344) = ( 0.2037037 0.0000000 0.0000000), wk = 0.0023148 k( 345) = ( 0.2129630 -0.0000000 0.0000000), wk = 0.0023148 k( 346) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0023148 k( 347) = ( 0.2314815 0.0000000 0.0000000), wk = 0.0023148 k( 348) = ( 0.2407407 0.0000000 0.0000000), wk = 0.0023148 k( 349) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0023148 k( 350) = ( 0.2592593 0.0000000 0.0000000), wk = 0.0023148 k( 351) = ( 0.2685185 -0.0000000 0.0000000), wk = 0.0023148 k( 352) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0023148 k( 353) = ( 0.2870370 0.0000000 0.0000000), wk = 0.0023148 k( 354) = ( 0.2962963 0.0000000 0.0000000), wk = 0.0023148 k( 355) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0023148 k( 356) = ( 0.3148148 0.0000000 0.0000000), wk = 0.0023148 k( 357) = ( 0.3240741 0.0000000 0.0000000), wk = 0.0023148 k( 358) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0023148 k( 359) = ( 0.3425926 0.0000000 0.0000000), wk = 0.0023148 k( 360) = ( 0.3518519 0.0000000 0.0000000), wk = 0.0023148 k( 361) = ( 0.3611111 -0.0000000 0.0000000), wk = 0.0023148 k( 362) = ( 0.3703704 0.0000000 0.0000000), wk = 0.0023148 k( 363) = ( 0.3796296 0.0000000 0.0000000), wk = 0.0023148 k( 364) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0023148 k( 365) = ( 0.3981481 0.0000000 0.0000000), wk = 0.0023148 k( 366) = ( 0.4074074 0.0000000 0.0000000), wk = 0.0023148 k( 367) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0023148 k( 368) = ( 0.4259259 -0.0000000 0.0000000), wk = 0.0023148 k( 369) = ( 0.4351852 0.0000000 0.0000000), wk = 0.0023148 k( 370) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0023148 k( 371) = ( 0.4537037 0.0000000 0.0000000), wk = 0.0023148 k( 372) = ( 0.4629630 0.0000000 0.0000000), wk = 0.0023148 k( 373) = ( 0.4722222 0.0000000 0.0000000), wk = 0.0023148 k( 374) = ( 0.4814815 0.0000000 0.0000000), wk = 0.0023148 k( 375) = ( 0.4907407 0.0000000 0.0000000), wk = 0.0023148 k( 376) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0023148 k( 377) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023148 k( 378) = ( 0.4909091 0.0000000 0.4909091), wk = 0.0023148 k( 379) = ( 0.4818182 -0.0000000 0.4818182), wk = 0.0023148 k( 380) = ( 0.4727273 0.0000000 0.4727273), wk = 0.0023148 k( 381) = ( 0.4636364 0.0000000 0.4636364), wk = 0.0023148 k( 382) = ( 0.4545455 0.0000000 0.4545455), wk = 0.0023148 k( 383) = ( 0.4454546 0.0000000 0.4454546), wk = 0.0023148 k( 384) = ( 0.4363636 -0.0000000 0.4363636), wk = 0.0023148 k( 385) = ( 0.4272727 -0.0000000 0.4272727), wk = 0.0023148 k( 386) = ( 0.4181818 0.0000000 0.4181818), wk = 0.0023148 k( 387) = ( 0.4090909 0.0000000 0.4090909), wk = 0.0023148 k( 388) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0023148 k( 389) = ( 0.3909091 0.0000000 0.3909091), wk = 0.0023148 k( 390) = ( 0.3818182 -0.0000000 0.3818182), wk = 0.0023148 k( 391) = ( 0.3727273 0.0000000 0.3727273), wk = 0.0023148 k( 392) = ( 0.3636364 0.0000000 0.3636364), wk = 0.0023148 k( 393) = ( 0.3545454 0.0000000 0.3545454), wk = 0.0023148 k( 394) = ( 0.3454546 0.0000000 0.3454546), wk = 0.0023148 k( 395) = ( 0.3363636 -0.0000000 0.3363636), wk = 0.0023148 k( 396) = ( 0.3272727 0.0000000 0.3272727), wk = 0.0023148 k( 397) = ( 0.3181818 0.0000000 0.3181818), wk = 0.0023148 k( 398) = ( 0.3090909 0.0000000 0.3090909), wk = 0.0023148 k( 399) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0023148 k( 400) = ( 0.2909091 0.0000000 0.2909091), wk = 0.0023148 k( 401) = ( 0.2818182 0.0000000 0.2818182), wk = 0.0023148 k( 402) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0023148 k( 403) = ( 0.2636364 0.0000000 0.2636364), wk = 0.0023148 k( 404) = ( 0.2545455 0.0000000 0.2545455), wk = 0.0023148 k( 405) = ( 0.2454545 0.0000000 0.2454545), wk = 0.0023148 k( 406) = ( 0.2363636 0.0000000 0.2363636), wk = 0.0023148 k( 407) = ( 0.2272727 0.0000000 0.2272727), wk = 0.0023148 k( 408) = ( 0.2181818 -0.0000000 0.2181818), wk = 0.0023148 k( 409) = ( 0.2090909 0.0000000 0.2090909), wk = 0.0023148 k( 410) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0023148 k( 411) = ( 0.1909091 -0.0000000 0.1909091), wk = 0.0023148 k( 412) = ( 0.1818182 0.0000000 0.1818182), wk = 0.0023148 k( 413) = ( 0.1727273 0.0000000 0.1727273), wk = 0.0023148 k( 414) = ( 0.1636364 0.0000000 0.1636364), wk = 0.0023148 k( 415) = ( 0.1545455 0.0000000 0.1545455), wk = 0.0023148 k( 416) = ( 0.1454545 0.0000000 0.1454545), wk = 0.0023148 k( 417) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0023148 k( 418) = ( 0.1272727 0.0000000 0.1272727), wk = 0.0023148 k( 419) = ( 0.1181818 0.0000000 0.1181818), wk = 0.0023148 k( 420) = ( 0.1090909 -0.0000000 0.1090909), wk = 0.0023148 k( 421) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0023148 k( 422) = ( 0.0909091 0.0000000 0.0909091), wk = 0.0023148 k( 423) = ( 0.0818182 0.0000000 0.0818182), wk = 0.0023148 k( 424) = ( 0.0727273 0.0000000 0.0727273), wk = 0.0023148 k( 425) = ( 0.0636364 -0.0000000 0.0636364), wk = 0.0023148 k( 426) = ( 0.0545455 -0.0000000 0.0545454), wk = 0.0023148 k( 427) = ( 0.0454546 0.0000000 0.0454545), wk = 0.0023148 k( 428) = ( 0.0363636 0.0000000 0.0363636), wk = 0.0023148 k( 429) = ( 0.0272727 -0.0000000 0.0272727), wk = 0.0023148 k( 430) = ( 0.0181818 0.0000000 0.0181818), wk = 0.0023148 k( 431) = ( 0.0090909 0.0000000 0.0090909), wk = 0.0023148 k( 432) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023148 Dense grid: 137681 G-vectors FFT dimensions: ( 50, 50, 128) Smooth grid: 29903 G-vectors FFT dimensions: ( 30, 30, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 168, 32) NL pseudopotentials 0.13 Mb ( 84, 102) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2867) G-vector shells 0.02 Mb ( 2632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 168, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./TiS2.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.4 secs Computing kpt #: 2 total cpu time spent up to now is 44.2 secs Computing kpt #: 3 total cpu time spent up to now is 44.9 secs Computing kpt #: 4 total cpu time spent up to now is 45.6 secs Computing kpt #: 5 total cpu time spent up to now is 46.3 secs Computing kpt #: 6 total cpu time spent up to now is 46.9 secs Computing kpt #: 7 total cpu time spent up to now is 47.6 secs Computing kpt #: 8 total cpu time spent up to now is 48.2 secs Computing kpt #: 9 total cpu time spent up to now is 48.8 secs Computing kpt #: 10 total cpu time spent up to now is 49.4 secs Computing kpt #: 11 total cpu time spent up to now is 50.0 secs Computing kpt #: 12 total cpu time spent up to now is 50.7 secs Computing kpt #: 13 total cpu time spent up to now is 51.4 secs Computing kpt #: 14 total cpu time spent up to now is 51.9 secs Computing kpt #: 15 total cpu time spent up to now is 52.5 secs Computing kpt #: 16 total cpu time spent up to now is 53.0 secs Computing kpt #: 17 total cpu time spent up to now is 53.6 secs Computing kpt #: 18 total cpu time spent up to now is 54.1 secs Computing kpt #: 19 total cpu time spent up to now is 54.7 secs Computing kpt #: 20 total cpu time spent up to now is 55.3 secs Computing kpt #: 21 total cpu time spent up to now is 55.8 secs Computing kpt #: 22 total cpu time spent up to now is 56.5 secs Computing kpt #: 23 total cpu time spent up to now is 57.1 secs Computing kpt #: 24 total cpu time spent up to now is 57.7 secs Computing kpt #: 25 total cpu time spent up to now is 58.3 secs Computing kpt #: 26 total cpu time spent up to now is 58.8 secs Computing kpt #: 27 total cpu time spent up to now is 59.4 secs Computing kpt #: 28 total cpu time spent up to now is 60.0 secs Computing kpt #: 29 total cpu time spent up to now is 60.5 secs Computing kpt #: 30 total cpu time spent up to now is 61.1 secs Computing kpt #: 31 total cpu time spent up to now is 61.7 secs Computing kpt #: 32 total cpu time spent up to now is 62.4 secs Computing kpt #: 33 total cpu time spent up to now is 63.0 secs Computing kpt #: 34 total cpu time spent up to now is 63.6 secs Computing kpt #: 35 total cpu time spent up to now is 64.3 secs Computing kpt #: 36 total cpu time spent up to now is 65.1 secs Computing kpt #: 37 total cpu time spent up to now is 65.8 secs Computing kpt #: 38 total cpu time spent up to now is 66.6 secs Computing kpt #: 39 total cpu time spent up to now is 67.4 secs Computing kpt #: 40 total cpu time spent up to now is 68.3 secs Computing kpt #: 41 total cpu time spent up to now is 69.1 secs Computing kpt #: 42 total cpu time spent up to now is 69.9 secs Computing kpt #: 43 total cpu time spent up to now is 70.7 secs Computing kpt #: 44 total cpu time spent up to now is 71.5 secs Computing kpt #: 45 total cpu time spent up to now is 72.3 secs Computing kpt #: 46 total cpu time spent up to now is 73.0 secs Computing kpt #: 47 total cpu time spent up to now is 73.8 secs Computing kpt #: 48 total cpu time spent up to now is 74.5 secs Computing kpt #: 49 total cpu time spent up to now is 75.3 secs Computing kpt #: 50 total cpu time spent up to now is 76.0 secs Computing kpt #: 51 total cpu time spent up to now is 76.8 secs Computing kpt #: 52 total cpu time spent up to now is 77.4 secs Computing kpt #: 53 total cpu time spent up to now is 78.1 secs Computing kpt #: 54 total cpu time spent up to now is 78.8 secs Computing kpt #: 55 total cpu time spent up to now is 79.6 secs Computing kpt #: 56 total cpu time spent up to now is 80.3 secs Computing kpt #: 57 total cpu time spent up to now is 80.9 secs Computing kpt #: 58 total cpu time spent up to now is 81.5 secs Computing kpt #: 59 total cpu time spent up to now is 82.1 secs Computing kpt #: 60 total cpu time spent up to now is 82.7 secs Computing kpt #: 61 total cpu time spent up to now is 83.3 secs Computing kpt #: 62 total cpu time spent up to now is 83.9 secs Computing kpt #: 63 total cpu time spent up to now is 84.5 secs Computing kpt #: 64 total cpu time spent up to now is 85.2 secs Computing kpt #: 65 total cpu time spent up to now is 85.8 secs Computing kpt #: 66 total cpu time spent up to now is 86.5 secs Computing kpt #: 67 total cpu time spent up to now is 87.2 secs Computing kpt #: 68 total cpu time spent up to now is 87.8 secs Computing kpt #: 69 total cpu time spent up to now is 88.4 secs Computing kpt #: 70 total cpu time spent up to now is 89.0 secs Computing kpt #: 71 total cpu time spent up to now is 89.6 secs Computing kpt #: 72 total cpu time spent up to now is 90.2 secs Computing kpt #: 73 total cpu time spent up to now is 90.8 secs Computing kpt #: 74 total cpu time spent up to now is 91.6 secs Computing kpt #: 75 total cpu time spent up to now is 92.2 secs Computing kpt #: 76 total cpu time spent up to now is 92.9 secs Computing kpt #: 77 total cpu time spent up to now is 93.6 secs Computing kpt #: 78 total cpu time spent up to now is 94.5 secs Computing kpt #: 79 total cpu time spent up to now is 95.1 secs Computing kpt #: 80 total cpu time spent up to now is 95.7 secs Computing kpt #: 81 total cpu time spent up to now is 96.3 secs Computing kpt #: 82 total cpu time spent up to now is 96.9 secs Computing kpt #: 83 total cpu time spent up to now is 97.6 secs Computing kpt #: 84 total cpu time spent up to now is 98.2 secs Computing kpt #: 85 total cpu time spent up to now is 98.9 secs Computing kpt #: 86 total cpu time spent up to now is 99.5 secs Computing kpt #: 87 total cpu time spent up to now is 100.1 secs Computing kpt #: 88 total cpu time spent up to now is 100.7 secs Computing kpt #: 89 total cpu time spent up to now is 101.3 secs Computing kpt #: 90 total cpu time spent up to now is 102.0 secs Computing kpt #: 91 total cpu time spent up to now is 102.6 secs Computing kpt #: 92 total cpu time spent up to now is 103.3 secs Computing kpt #: 93 total cpu time spent up to now is 104.0 secs Computing kpt #: 94 total cpu time spent up to now is 104.6 secs Computing kpt #: 95 total cpu time spent up to now is 105.2 secs Computing kpt #: 96 total cpu time spent up to now is 105.8 secs Computing kpt #: 97 total cpu time spent up to now is 106.5 secs Computing kpt #: 98 total cpu time spent up to now is 107.1 secs Computing kpt #: 99 total cpu time spent up to now is 107.8 secs Computing kpt #: 100 total cpu time spent up to now is 108.4 secs Computing kpt #: 101 total cpu time spent up to now is 109.1 secs Computing kpt #: 102 total cpu time spent up to now is 109.8 secs Computing kpt #: 103 total cpu time spent up to now is 110.5 secs Computing kpt #: 104 total cpu time spent up to now is 111.3 secs Computing kpt #: 105 total cpu time spent up to now is 112.0 secs Computing kpt #: 106 total cpu time spent up to now is 112.8 secs Computing kpt #: 107 total cpu time spent up to now is 113.6 secs Computing kpt #: 108 total cpu time spent up to now is 114.3 secs Computing kpt #: 109 total cpu time spent up to now is 115.2 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Computing kpt #: 125 total cpu time spent up to now is 126.2 secs Computing kpt #: 126 total cpu time spent up to now is 126.8 secs Computing kpt #: 127 total cpu time spent up to now is 127.5 secs Computing kpt #: 128 total cpu time spent up to now is 128.1 secs Computing kpt #: 129 total cpu time spent up to now is 128.7 secs Computing kpt #: 130 total cpu time spent up to now is 129.3 secs Computing kpt #: 131 total cpu time spent up to now is 129.9 secs Computing kpt #: 132 total cpu time spent up to now is 130.5 secs Computing kpt #: 133 total cpu time spent up to now is 131.1 secs Computing kpt #: 134 total cpu time spent up to now is 131.7 secs Computing kpt #: 135 total cpu time spent up to now is 132.3 secs Computing kpt #: 136 total cpu time spent up to now is 133.0 secs Computing kpt #: 137 total cpu time spent up to now is 133.6 secs Computing kpt #: 138 total cpu time spent up to now is 134.3 secs Computing kpt #: 139 total cpu time spent up to now is 134.9 secs Computing kpt #: 140 total cpu time spent up to now is 135.5 secs Computing kpt #: 141 total cpu time spent up to now is 136.1 secs Computing kpt #: 142 total cpu time spent up to now is 136.8 secs Computing kpt #: 143 total cpu time spent up to now is 137.4 secs Computing kpt #: 144 total cpu time spent up to now is 138.1 secs Computing kpt #: 145 total cpu time spent up to now is 138.9 secs Computing kpt #: 146 total cpu time spent up to now is 139.6 secs Computing kpt #: 147 total cpu time spent up to now is 140.4 secs Computing kpt #: 148 total cpu time spent up to now is 141.1 secs Computing kpt #: 149 total cpu time spent up to now is 141.9 secs Computing kpt #: 150 total cpu time spent up to now is 142.5 secs Computing kpt #: 151 total cpu time spent up to now is 143.1 secs Computing kpt #: 152 total cpu time spent up to now is 143.7 secs Computing kpt #: 153 total cpu time spent up to now is 144.3 secs Computing kpt #: 154 total cpu time spent up to now is 145.0 secs Computing kpt #: 155 total cpu time spent up to now is 145.6 secs Computing kpt #: 156 total cpu time spent up to now is 146.3 secs Computing kpt #: 157 total cpu time spent up to now is 146.9 secs Computing kpt #: 158 total cpu time spent up to now is 147.5 secs Computing kpt #: 159 total cpu time spent up to now is 148.0 secs Computing kpt #: 160 total cpu time spent up to now is 148.6 secs Computing kpt #: 161 total cpu time spent up to now is 149.2 secs Computing kpt #: 162 total cpu time spent up to now is 149.8 secs Computing kpt #: 163 total cpu time spent up to now is 150.4 secs Computing kpt #: 164 total cpu time spent up to now is 151.1 secs Computing kpt #: 165 total cpu time spent up to now is 151.9 secs Computing kpt #: 166 total cpu time spent up to now is 152.5 secs Computing kpt #: 167 total cpu time spent up to now is 153.3 secs Computing kpt #: 168 total cpu time spent up to now is 154.0 secs Computing kpt #: 169 total cpu time spent up to now is 154.7 secs Computing kpt #: 170 total cpu time spent up to now is 155.4 secs Computing kpt #: 171 total cpu time spent up to now is 156.0 secs Computing kpt #: 172 total cpu time spent up to now is 156.8 secs Computing kpt #: 173 total cpu time spent up to now is 157.5 secs Computing kpt #: 174 total cpu time spent up to now is 158.2 secs Computing kpt #: 175 total cpu time spent up to now is 158.9 secs Computing kpt #: 176 total cpu time spent up to now is 159.6 secs Computing kpt #: 177 total cpu time spent up to now is 160.6 secs Computing kpt #: 178 total cpu time spent up to now is 161.2 secs Computing kpt #: 179 total cpu time spent up to now is 161.9 secs Computing kpt #: 180 total cpu time spent up to now is 162.5 secs Computing kpt #: 181 total cpu time spent up to now is 163.1 secs Computing kpt #: 182 total cpu time spent up to now is 163.8 secs Computing kpt #: 183 total cpu time spent up to now is 164.4 secs Computing kpt #: 184 total cpu time spent up to now is 165.0 secs Computing kpt #: 185 total cpu time spent up to now is 165.6 secs Computing kpt #: 186 total cpu time spent up to now is 166.2 secs Computing kpt #: 187 total cpu time spent up to now is 166.7 secs Computing kpt #: 188 total cpu time spent up to now is 167.3 secs Computing kpt #: 189 total cpu time spent up to now is 167.9 secs Computing kpt #: 190 total cpu time spent up to now is 168.5 secs Computing kpt #: 191 total cpu time spent up to now is 169.1 secs Computing kpt #: 192 total cpu time spent up to now is 169.7 secs Computing kpt #: 193 total cpu time spent up to now is 170.3 secs Computing kpt #: 194 total cpu time spent up to now is 170.9 secs Computing kpt #: 195 total cpu time spent up to now is 171.4 secs Computing kpt #: 196 total cpu time spent up to now is 172.1 secs Computing kpt #: 197 total cpu time spent up to now is 172.6 secs Computing kpt #: 198 total cpu time spent up to now is 173.2 secs Computing kpt #: 199 total cpu time spent up to now is 173.8 secs Computing kpt #: 200 total cpu time spent up to now is 174.4 secs Computing kpt #: 201 total cpu time spent up to now is 175.0 secs Computing kpt #: 202 total cpu time spent up to now is 175.7 secs Computing kpt #: 203 total cpu time spent up to now is 176.3 secs Computing kpt #: 204 total cpu time spent up to now is 176.9 secs Computing kpt #: 205 total cpu time spent up to now is 177.6 secs Computing kpt #: 206 total cpu time spent up to now is 178.3 secs Computing kpt #: 207 total cpu time spent up to now is 179.1 secs Computing kpt #: 208 total cpu time spent up to now is 179.9 secs Computing kpt #: 209 total cpu time spent up to now is 180.7 secs Computing kpt #: 210 total cpu time spent up to now is 181.6 secs Computing kpt #: 211 total cpu time spent up to now is 182.5 secs Computing kpt #: 212 total cpu time spent up to now is 183.3 secs Computing kpt #: 213 total cpu time spent up to now is 184.2 secs Computing kpt #: 214 total cpu time spent up to now is 184.9 secs Computing kpt #: 215 total cpu time spent up to now is 185.5 secs Computing kpt #: 216 total cpu time spent up to now is 186.2 secs Computing kpt #: 217 total cpu time spent up to now is 186.9 secs Computing kpt #: 218 total cpu time spent up to now is 187.6 secs Computing kpt #: 219 total cpu time spent up to now is 188.3 secs Computing kpt #: 220 total cpu time spent up to now is 188.9 secs Computing kpt #: 221 total cpu time spent up to now is 189.6 secs Computing kpt #: 222 total cpu time spent up to now is 190.2 secs Computing kpt #: 223 total cpu time spent up to now is 190.8 secs Computing kpt #: 224 total cpu time spent up to now is 191.4 secs Computing kpt #: 225 total cpu time spent up to now is 192.0 secs Computing kpt #: 226 total cpu time spent up to now is 192.6 secs Computing kpt #: 227 total cpu time spent up to now is 193.3 secs Computing kpt #: 228 total cpu time spent up to now is 193.9 secs Computing kpt #: 229 total cpu time spent up to now is 194.6 secs Computing kpt #: 230 total cpu time spent up to now is 195.2 secs Computing kpt #: 231 total cpu time spent up to now is 195.8 secs Computing kpt #: 232 total cpu time spent up to now is 196.5 secs Computing kpt #: 233 total cpu time spent up to now is 197.1 secs Computing kpt #: 234 total cpu time spent up to now is 197.7 secs Computing kpt #: 235 total cpu time spent up to now is 198.3 secs Computing kpt #: 236 total cpu time spent up to now is 198.9 secs Computing kpt #: 237 total cpu time spent up to now is 199.6 secs Computing kpt #: 238 total cpu time spent up to now is 200.2 secs Computing kpt #: 239 total cpu time spent up to now is 200.9 secs Computing kpt #: 240 total cpu time spent up to now is 201.5 secs Computing kpt #: 241 total cpu time spent up to now is 202.2 secs Computing kpt #: 242 total cpu time spent up to now is 202.8 secs Computing kpt #: 243 total cpu time spent up to now is 203.3 secs Computing kpt #: 244 total cpu time spent up to now is 204.0 secs Computing kpt #: 245 total cpu time spent up to now is 204.6 secs Computing kpt #: 246 total cpu time spent up to now is 205.2 secs Computing kpt #: 247 total cpu time spent up to now is 205.9 secs Computing kpt #: 248 total cpu time spent up to now is 206.6 secs Computing kpt #: 249 total cpu time spent up to now is 207.2 secs Computing kpt #: 250 total cpu time spent up to now is 207.8 secs Computing kpt #: 251 total cpu time spent up to now is 208.5 secs Computing kpt #: 252 total cpu time spent up to now is 209.2 secs Computing kpt #: 253 total cpu time spent up to now is 209.9 secs Computing kpt #: 254 total cpu time spent up to now is 210.6 secs Computing kpt #: 255 total cpu time spent up to now is 211.4 secs Computing kpt #: 256 total cpu time spent up to now is 212.1 secs Computing kpt #: 257 total cpu time spent up to now is 212.9 secs Computing kpt #: 258 total cpu time spent up to now is 213.8 secs Computing kpt #: 259 total cpu time spent up to now is 214.5 secs Computing kpt #: 260 total cpu time spent up to now is 215.3 secs Computing kpt #: 261 total cpu time spent up to now is 215.9 secs Computing kpt #: 262 total cpu time spent up to now is 216.6 secs Computing kpt #: 263 total cpu time spent up to now is 217.3 secs Computing kpt #: 264 total cpu time spent up to now is 218.1 secs Computing kpt #: 265 total cpu time spent up to now is 218.8 secs Computing kpt #: 266 total cpu time spent up to now is 219.5 secs Computing kpt #: 267 total cpu time spent up to now is 220.1 secs Computing kpt #: 268 total cpu time spent up to now is 221.0 secs Computing kpt #: 269 total cpu time spent up to now is 221.6 secs Computing kpt #: 270 total cpu time spent up to now is 222.2 secs Computing kpt #: 271 total cpu time spent up to now is 222.9 secs Computing kpt #: 272 total cpu time spent up to now is 223.5 secs Computing kpt #: 273 total cpu time spent up to now is 224.3 secs Computing kpt #: 274 total cpu time spent up to now is 224.9 secs Computing kpt #: 275 total cpu time spent up to now is 225.5 secs Computing kpt #: 276 total cpu time spent up to now is 226.1 secs Computing kpt #: 277 total cpu time spent up to now is 226.8 secs Computing kpt #: 278 total cpu time spent up to now is 227.3 secs Computing kpt #: 279 total cpu time spent up to now is 227.9 secs Computing kpt #: 280 total cpu time spent up to now is 228.6 secs Computing kpt #: 281 total cpu time spent up to now is 229.2 secs Computing kpt #: 282 total cpu time spent up to now is 229.9 secs Computing kpt #: 283 total cpu time spent up to now is 230.5 secs Computing kpt #: 284 total cpu time spent up to now is 231.1 secs Computing kpt #: 285 total cpu time spent up to now is 231.7 secs Computing kpt #: 286 total cpu time spent up to now is 232.4 secs Computing kpt #: 287 total cpu time spent up to now is 233.0 secs Computing kpt #: 288 total cpu time spent up to now is 233.6 secs Computing kpt #: 289 total cpu time spent up to now is 234.2 secs Computing kpt #: 290 total cpu time spent up to now is 234.8 secs Computing kpt #: 291 total cpu time spent up to now is 235.5 secs Computing kpt #: 292 total cpu time spent up to now is 236.1 secs Computing kpt #: 293 total cpu time spent up to now is 236.8 secs Computing kpt #: 294 total cpu time spent up to now is 237.4 secs Computing kpt #: 295 total cpu time spent up to now is 238.0 secs Computing kpt #: 296 total cpu time spent up to now is 238.7 secs Computing kpt #: 297 total cpu time spent up to now is 239.4 secs Computing kpt #: 298 total cpu time spent up to now is 240.1 secs Computing kpt #: 299 total cpu time spent up to now is 240.8 secs Computing kpt #: 300 total cpu time spent up to now is 241.5 secs Computing kpt #: 301 total cpu time spent up to now is 242.2 secs Computing kpt #: 302 total cpu time spent up to now is 242.9 secs Computing kpt #: 303 total cpu time spent up to now is 243.5 secs Computing kpt #: 304 total cpu time spent up to now is 244.1 secs Computing kpt #: 305 total cpu time spent up to now is 244.7 secs Computing kpt #: 306 total cpu time spent up to now is 245.3 secs Computing kpt #: 307 total cpu time spent up to now is 245.8 secs Computing kpt #: 308 total cpu time spent up to now is 246.5 secs Computing kpt #: 309 total cpu time spent up to now is 247.1 secs Computing kpt #: 310 total cpu time spent up to now is 247.8 secs Computing kpt #: 311 total cpu time spent up to now is 248.4 secs Computing kpt #: 312 total cpu time spent up to now is 249.1 secs Computing kpt #: 313 total cpu time spent up to now is 249.8 secs Computing kpt #: 314 total cpu time spent up to now is 250.4 secs Computing kpt #: 315 total cpu time spent up to now is 251.1 secs Computing kpt #: 316 total cpu time spent up to now is 251.8 secs Computing kpt #: 317 total cpu time spent up to now is 252.4 secs Computing kpt #: 318 total cpu time spent up to now is 253.2 secs Computing kpt #: 319 total cpu time spent up to now is 253.9 secs Computing kpt #: 320 total cpu time spent up to now is 254.7 secs Computing kpt #: 321 total cpu time spent up to now is 255.4 secs Computing kpt #: 322 total cpu time spent up to now is 256.1 secs Computing kpt #: 323 total cpu time spent up to now is 256.8 secs Computing kpt #: 324 total cpu time spent up to now is 257.5 secs Computing kpt #: 325 total cpu time spent up to now is 258.2 secs Computing kpt #: 326 total cpu time spent up to now is 258.8 secs Computing kpt #: 327 total cpu time spent up to now is 259.6 secs Computing kpt #: 328 total cpu time spent up to now is 260.3 secs Computing kpt #: 329 total cpu time spent up to now is 261.0 secs Computing kpt #: 330 total cpu time spent up to now is 261.7 secs Computing kpt #: 331 total cpu time spent up to now is 262.3 secs Computing kpt #: 332 total cpu time spent up to now is 262.9 secs Computing kpt #: 333 total cpu time spent up to now is 263.5 secs Computing kpt #: 334 total cpu time spent up to now is 264.1 secs Computing kpt #: 335 total cpu time spent up to now is 264.7 secs Computing kpt #: 336 total cpu time spent up to now is 265.3 secs Computing kpt #: 337 total cpu time spent up to now is 265.9 secs Computing kpt #: 338 total cpu time spent up to now is 266.5 secs Computing kpt #: 339 total cpu time spent up to now is 267.1 secs Computing kpt #: 340 total cpu time spent up to now is 267.7 secs Computing kpt #: 341 total cpu time spent up to now is 268.2 secs Computing kpt #: 342 total cpu time spent up to now is 268.8 secs Computing kpt #: 343 total cpu time spent up to now is 269.4 secs Computing kpt #: 344 total cpu time spent up to now is 270.0 secs Computing kpt #: 345 total cpu time spent up to now is 270.5 secs Computing kpt #: 346 total cpu time spent up to now is 271.2 secs Computing kpt #: 347 total cpu time spent up to now is 271.9 secs Computing kpt #: 348 total cpu time spent up to now is 272.4 secs Computing kpt #: 349 total cpu time spent up to now is 273.1 secs Computing kpt #: 350 total cpu time spent up to now is 273.7 secs Computing kpt #: 351 total cpu time spent up to now is 274.3 secs Computing kpt #: 352 total cpu time spent up to now is 275.0 secs Computing kpt #: 353 total cpu time spent up to now is 275.7 secs Computing kpt #: 354 total cpu time spent up to now is 276.5 secs Computing kpt #: 355 total cpu time spent up to now is 277.3 secs Computing kpt #: 356 total cpu time spent up to now is 278.1 secs Computing kpt #: 357 total cpu time spent up to now is 278.9 secs Computing kpt #: 358 total cpu time spent up to now is 279.7 secs Computing kpt #: 359 total cpu time spent up to now is 280.9 secs Computing kpt #: 360 total cpu time spent up to now is 281.7 secs Computing kpt #: 361 total cpu time spent up to now is 282.5 secs Computing kpt #: 362 total cpu time spent up to now is 283.3 secs Computing kpt #: 363 total cpu time spent up to now is 284.0 secs Computing kpt #: 364 total cpu time spent up to now is 284.8 secs Computing kpt #: 365 total cpu time spent up to now is 285.5 secs Computing kpt #: 366 total cpu time spent up to now is 286.2 secs Computing kpt #: 367 total cpu time spent up to now is 286.8 secs Computing kpt #: 368 total cpu time spent up to now is 287.4 secs Computing kpt #: 369 total cpu time spent up to now is 288.1 secs Computing kpt #: 370 total cpu time spent up to now is 288.7 secs Computing kpt #: 371 total cpu time spent up to now is 289.4 secs Computing kpt #: 372 total cpu time spent up to now is 290.0 secs Computing kpt #: 373 total cpu time spent up to now is 290.7 secs Computing kpt #: 374 total cpu time spent up to now is 291.3 secs Computing kpt #: 375 total cpu time spent up to now is 291.9 secs Computing kpt #: 376 total cpu time spent up to now is 292.5 secs Computing kpt #: 377 total cpu time spent up to now is 293.2 secs Computing kpt #: 378 total cpu time spent up to now is 293.8 secs Computing kpt #: 379 total cpu time spent up to now is 294.4 secs Computing kpt #: 380 total cpu time spent up to now is 295.0 secs Computing kpt #: 381 total cpu time spent up to now is 295.7 secs Computing kpt #: 382 total cpu time spent up to now is 296.5 secs Computing kpt #: 383 total cpu time spent up to now is 297.1 secs Computing kpt #: 384 total cpu time spent up to now is 297.7 secs Computing kpt #: 385 total cpu time spent up to now is 298.4 secs Computing kpt #: 386 total cpu time spent up to now is 299.0 secs Computing kpt #: 387 total cpu time spent up to now is 299.7 secs Computing kpt #: 388 total cpu time spent up to now is 300.4 secs Computing kpt #: 389 total cpu time spent up to now is 301.2 secs Computing kpt #: 390 total cpu time spent up to now is 302.0 secs Computing kpt #: 391 total cpu time spent up to now is 302.9 secs Computing kpt #: 392 total cpu time spent up to now is 303.7 secs Computing kpt #: 393 total cpu time spent up to now is 304.5 secs Computing kpt #: 394 total cpu time spent up to now is 305.3 secs Computing kpt #: 395 total cpu time spent up to now is 306.2 secs Computing kpt #: 396 total cpu time spent up to now is 307.0 secs Computing kpt #: 397 total cpu time spent up to now is 307.8 secs Computing kpt #: 398 total cpu time spent up to now is 308.7 secs Computing kpt #: 399 total cpu time spent up to now is 309.4 secs Computing kpt #: 400 total cpu time spent up to now is 310.1 secs Computing kpt #: 401 total cpu time spent up to now is 310.7 secs Computing kpt #: 402 total cpu time spent up to now is 311.3 secs Computing kpt #: 403 total cpu time spent up to now is 311.8 secs Computing kpt #: 404 total cpu time spent up to now is 312.4 secs Computing kpt #: 405 total cpu time spent up to now is 313.1 secs Computing kpt #: 406 total cpu time spent up to now is 313.7 secs Computing kpt #: 407 total cpu time spent up to now is 314.3 secs Computing kpt #: 408 total cpu time spent up to now is 314.9 secs Computing kpt #: 409 total cpu time spent up to now is 315.5 secs Computing kpt #: 410 total cpu time spent up to now is 316.1 secs Computing kpt #: 411 total cpu time spent up to now is 316.7 secs Computing kpt #: 412 total cpu time spent up to now is 317.2 secs Computing kpt #: 413 total cpu time spent up to now is 317.8 secs Computing kpt #: 414 total cpu time spent up to now is 318.4 secs Computing kpt #: 415 total cpu time spent up to now is 319.1 secs Computing kpt #: 416 total cpu time spent up to now is 319.8 secs Computing kpt #: 417 total cpu time spent up to now is 320.3 secs Computing kpt #: 418 total cpu time spent up to now is 320.9 secs Computing kpt #: 419 total cpu time spent up to now is 321.5 secs Computing kpt #: 420 total cpu time spent up to now is 322.1 secs Computing kpt #: 421 total cpu time spent up to now is 322.7 secs Computing kpt #: 422 total cpu time spent up to now is 323.3 secs Computing kpt #: 423 total cpu time spent up to now is 323.9 secs Computing kpt #: 424 total cpu time spent up to now is 324.5 secs Computing kpt #: 425 total cpu time spent up to now is 325.2 secs Computing kpt #: 426 total cpu time spent up to now is 325.9 secs Computing kpt #: 427 total cpu time spent up to now is 326.6 secs Computing kpt #: 428 total cpu time spent up to now is 327.3 secs Computing kpt #: 429 total cpu time spent up to now is 328.1 secs Computing kpt #: 430 total cpu time spent up to now is 328.8 secs Computing kpt #: 431 total cpu time spent up to now is 329.5 secs Computing kpt #: 432 total cpu time spent up to now is 330.2 secs ethr = 4.17E-11, avg # of iterations = 21.9 total cpu time spent up to now is 330.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3775 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5608 -30.5608 -30.5283 -30.5283 -10.3341 -10.3341 -9.1551 -9.1551 -1.4173 -1.4173 0.4488 0.4488 0.4756 0.4756 1.7694 1.7694 3.1484 3.1484 3.2235 3.2235 3.6004 3.6004 3.6104 3.6104 4.1578 4.1578 6.6771 6.6771 k = 0.0091 0.0052-0.0023 ( 3776 PWs) bands (ev): -54.5636 -54.5636 -31.2060 -31.2060 -30.5608 -30.5608 -30.5284 -30.5284 -10.3332 -10.3332 -9.1548 -9.1548 -1.4162 -1.4162 0.4463 0.4463 0.4748 0.4748 1.7725 1.7725 3.1367 3.1367 3.2114 3.2114 3.6083 3.6083 3.6192 3.6192 4.1600 4.1600 6.6736 6.6736 k = 0.0182 0.0105-0.0046 ( 3767 PWs) bands (ev): -54.5635 -54.5635 -31.2060 -31.2060 -30.5608 -30.5608 -30.5286 -30.5286 -10.3303 -10.3303 -9.1538 -9.1538 -1.4128 -1.4128 0.4376 0.4376 0.4735 0.4735 1.7816 1.7816 3.1027 3.1027 3.1796 3.1796 3.6284 3.6284 3.6439 3.6439 4.1666 4.1666 6.6627 6.6627 k = 0.0273 0.0157-0.0069 ( 3765 PWs) bands (ev): -54.5635 -54.5635 -31.2062 -31.2062 -30.5609 -30.5609 -30.5289 -30.5289 -10.3255 -10.3255 -9.1522 -9.1522 -1.4073 -1.4073 0.4215 0.4215 0.4734 0.4734 1.7963 1.7963 3.0492 3.0492 3.1362 3.1362 3.6542 3.6542 3.6800 3.6800 4.1777 4.1777 6.6443 6.6443 k = 0.0364 0.0209-0.0092 ( 3767 PWs) bands (ev): -54.5634 -54.5634 -31.2064 -31.2064 -30.5609 -30.5609 -30.5293 -30.5293 -10.3189 -10.3189 -9.1500 -9.1500 -1.3995 -1.3995 0.3984 0.3984 0.4747 0.4747 1.8160 1.8160 2.9799 2.9799 3.0872 3.0872 3.6808 3.6808 3.7231 3.7231 4.1932 4.1932 6.6187 6.6187 k = 0.0455 0.0262-0.0115 ( 3764 PWs) bands (ev): -54.5633 -54.5633 -31.2067 -31.2067 -30.5610 -30.5610 -30.5298 -30.5298 -10.3103 -10.3103 -9.1471 -9.1471 -1.3895 -1.3895 0.3693 0.3693 0.4771 0.4771 1.8400 1.8400 2.8987 2.8987 3.0353 3.0353 3.7050 3.7050 3.7703 3.7703 4.2129 4.2129 6.5865 6.5865 k = 0.0545 0.0314-0.0138 ( 3768 PWs) bands (ev): -54.5632 -54.5632 -31.2070 -31.2070 -30.5612 -30.5612 -30.5305 -30.5305 -10.2999 -10.2999 -9.1436 -9.1436 -1.3774 -1.3774 0.3351 0.3351 0.4803 0.4803 1.8672 1.8672 2.8086 2.8086 2.9817 2.9817 3.7249 3.7249 3.8198 3.8198 4.2364 4.2364 6.5488 6.5488 k = 0.0636 0.0366-0.0160 ( 3766 PWs) bands (ev): -54.5631 -54.5631 -31.2074 -31.2074 -30.5614 -30.5614 -30.5313 -30.5313 -10.2877 -10.2877 -9.1395 -9.1395 -1.3631 -1.3631 0.2967 0.2967 0.4842 0.4842 1.8970 1.8970 2.7115 2.7115 2.9271 2.9271 3.7402 3.7402 3.8706 3.8706 4.2632 4.2632 6.5065 6.5065 k = 0.0727 0.0418-0.0183 ( 3768 PWs) bands (ev): -54.5630 -54.5630 -31.2079 -31.2079 -30.5616 -30.5616 -30.5322 -30.5322 -10.2736 -10.2736 -9.1348 -9.1348 -1.3466 -1.3466 0.2548 0.2548 0.4888 0.4888 1.9283 1.9283 2.6088 2.6088 2.8720 2.8720 3.7509 3.7509 3.9218 3.9218 4.2925 4.2925 6.4605 6.4605 k = 0.0818 0.0471-0.0206 ( 3768 PWs) bands (ev): -54.5628 -54.5628 -31.2084 -31.2084 -30.5618 -30.5618 -30.5332 -30.5332 -10.2577 -10.2577 -9.1295 -9.1295 -1.3281 -1.3281 0.2101 0.2101 0.4940 0.4940 1.9604 1.9604 2.5016 2.5016 2.8168 2.8168 3.7574 3.7574 3.9728 3.9728 4.3236 4.3236 6.4120 6.4120 k = 0.0909 0.0523-0.0229 ( 3765 PWs) bands (ev): -54.5627 -54.5627 -31.2089 -31.2089 -30.5620 -30.5620 -30.5342 -30.5342 -10.2400 -10.2400 -9.1237 -9.1237 -1.3075 -1.3075 0.1633 0.1633 0.4996 0.4996 1.9923 1.9923 2.3906 2.3906 2.7619 2.7619 3.7601 3.7601 4.0232 4.0232 4.3558 4.3558 6.3619 6.3619 k = 0.1000 0.0575-0.0252 ( 3759 PWs) bands (ev): -54.5625 -54.5625 -31.2095 -31.2095 -30.5623 -30.5623 -30.5353 -30.5353 -10.2206 -10.2206 -9.1173 -9.1173 -1.2849 -1.2849 0.1148 0.1148 0.5057 0.5057 2.0229 2.0229 2.2771 2.2771 2.7074 2.7074 3.7597 3.7597 4.0727 4.0727 4.3888 4.3888 6.3110 6.3110 k = 0.1091 0.0628-0.0275 ( 3761 PWs) bands (ev): -54.5623 -54.5623 -31.2102 -31.2102 -30.5627 -30.5627 -30.5365 -30.5365 -10.1994 -10.1994 -9.1103 -9.1103 -1.2603 -1.2603 0.0652 0.0652 0.5121 0.5121 2.0488 2.0488 2.1644 2.1644 2.6536 2.6536 3.7564 3.7564 4.1210 4.1210 4.4219 4.4219 6.2604 6.2604 k = 0.1182 0.0680-0.0298 ( 3759 PWs) bands (ev): -54.5621 -54.5621 -31.2109 -31.2109 -30.5631 -30.5631 -30.5378 -30.5378 -10.1766 -10.1766 -9.1028 -9.1028 -1.2338 -1.2338 0.0147 0.0147 0.5189 0.5189 2.0215 2.0215 2.1007 2.1007 2.6007 2.6007 3.7506 3.7506 4.1678 4.1678 4.4550 4.4550 6.2109 6.2109 k = 0.1273 0.0732-0.0321 ( 3759 PWs) bands (ev): -54.5618 -54.5618 -31.2117 -31.2117 -30.5637 -30.5637 -30.5391 -30.5391 -10.1521 -10.1521 -9.0948 -9.0948 -1.2055 -1.2055 -0.0362 -0.0362 0.5258 0.5258 1.9093 1.9093 2.1177 2.1177 2.5488 2.5488 3.7427 3.7427 4.2130 4.2130 4.4876 4.4876 6.1632 6.1632 k = 0.1364 0.0785-0.0344 ( 3758 PWs) bands (ev): -54.5616 -54.5616 -31.2126 -31.2126 -30.5642 -30.5642 -30.5404 -30.5404 -10.1261 -10.1261 -9.0863 -9.0863 -1.1754 -1.1754 -0.0873 -0.0873 0.5330 0.5330 1.7878 1.7878 2.1397 2.1397 2.4982 2.4982 3.7329 3.7329 4.2563 4.2563 4.5198 4.5198 6.1181 6.1181 k = 0.1455 0.0837-0.0367 ( 3757 PWs) bands (ev): -54.5613 -54.5613 -31.2134 -31.2134 -30.5649 -30.5649 -30.5416 -30.5416 -10.0985 -10.0985 -9.0773 -9.0773 -1.1436 -1.1436 -0.1382 -0.1382 0.5402 0.5402 1.6640 1.6640 2.1595 2.1595 2.4490 2.4490 3.7213 3.7213 4.2976 4.2976 4.5513 4.5513 6.0765 6.0765 k = 0.1545 0.0889-0.0390 ( 3757 PWs) bands (ev): -54.5611 -54.5611 -31.2143 -31.2143 -30.5657 -30.5657 -30.5429 -30.5429 -10.0694 -10.0694 -9.0680 -9.0680 -1.1103 -1.1103 -0.1889 -0.1889 0.5473 0.5473 1.5393 1.5393 2.1759 2.1759 2.4014 2.4014 3.7081 3.7081 4.3367 4.3367 4.5820 4.5820 6.0388 6.0388 k = 0.1636 0.0942-0.0413 ( 3753 PWs) bands (ev): -54.5608 -54.5608 -31.2153 -31.2153 -30.5666 -30.5666 -30.5441 -30.5441 -10.0389 -10.0389 -9.0582 -9.0582 -1.0755 -1.0755 -0.2390 -0.2390 0.5545 0.5545 1.4140 1.4140 2.1881 2.1881 2.3557 2.3557 3.6934 3.6934 4.3736 4.3736 4.6118 4.6118 6.0059 6.0059 k = 0.1727 0.0994-0.0436 ( 3755 PWs) bands (ev): -54.5605 -54.5605 -31.2163 -31.2163 -30.5676 -30.5676 -30.5453 -30.5453 -10.0070 -10.0070 -9.0480 -9.0480 -1.0395 -1.0395 -0.2885 -0.2885 0.5614 0.5614 1.2887 1.2887 2.1954 2.1954 2.3126 2.3126 3.6774 3.6774 4.4081 4.4081 4.6407 4.6407 5.9781 5.9781 k = 0.1818 0.1046-0.0459 ( 3745 PWs) bands (ev): -54.5602 -54.5602 -31.2173 -31.2173 -30.5687 -30.5687 -30.5463 -30.5463 -9.9738 -9.9738 -9.0374 -9.0374 -1.0024 -1.0024 -0.3370 -0.3370 0.5680 0.5680 1.1638 1.1638 2.1963 2.1963 2.2731 2.2731 3.6602 3.6602 4.4402 4.4402 4.6685 4.6685 5.9559 5.9559 k = 0.1909 0.1098-0.0481 ( 3740 PWs) bands (ev): -54.5599 -54.5599 -31.2184 -31.2184 -30.5700 -30.5700 -30.5473 -30.5473 -9.9394 -9.9394 -9.0266 -9.0266 -0.9645 -0.9645 -0.3843 -0.3843 0.5743 0.5743 1.0397 1.0397 2.1873 2.1873 2.2408 2.2408 3.6420 3.6420 4.4697 4.4697 4.6951 4.6951 5.9397 5.9397 k = 0.2000 0.1151-0.0504 ( 3739 PWs) bands (ev): -54.5596 -54.5596 -31.2195 -31.2195 -30.5714 -30.5714 -30.5482 -30.5482 -9.9038 -9.9038 -9.0154 -9.0154 -0.9262 -0.9262 -0.4304 -0.4304 0.5801 0.5801 0.9168 0.9168 2.1646 2.1646 2.2194 2.2194 3.6229 3.6229 4.4967 4.4967 4.7205 4.7205 5.9298 5.9298 k = 0.2091 0.1203-0.0527 ( 3741 PWs) bands (ev): -54.5593 -54.5593 -31.2206 -31.2206 -30.5730 -30.5730 -30.5491 -30.5491 -9.8671 -9.8671 -9.0040 -9.0040 -0.8882 -0.8882 -0.4746 -0.4746 0.5853 0.5853 0.7957 0.7957 2.1336 2.1336 2.2036 2.2036 3.6031 3.6031 4.5212 4.5212 4.7446 4.7446 5.9262 5.9262 k = 0.2182 0.1255-0.0550 ( 3741 PWs) bands (ev): -54.5590 -54.5590 -31.2218 -31.2218 -30.5747 -30.5747 -30.5498 -30.5498 -9.8294 -9.8294 -8.9923 -8.9923 -0.8513 -0.8513 -0.5164 -0.5164 0.5897 0.5897 0.6769 0.6769 2.1009 2.1009 2.1869 2.1869 3.5829 3.5829 4.5432 4.5432 4.7674 4.7674 5.9290 5.9290 k = 0.2273 0.1308-0.0573 ( 3745 PWs) bands (ev): -54.5586 -54.5586 -31.2230 -31.2230 -30.5765 -30.5765 -30.5504 -30.5504 -9.7909 -9.7909 -8.9804 -8.9804 -0.8175 -0.8175 -0.5542 -0.5542 0.5596 0.5596 0.5949 0.5949 2.0689 2.0689 2.1669 2.1669 3.5623 3.5623 4.5627 4.5627 4.7889 4.7889 5.9381 5.9381 k = 0.2364 0.1360-0.0596 ( 3741 PWs) bands (ev): -54.5583 -54.5583 -31.2242 -31.2242 -30.5783 -30.5783 -30.5509 -30.5509 -9.7515 -9.7515 -8.9684 -8.9684 -0.7906 -0.7906 -0.5850 -0.5850 0.4479 0.4479 0.5973 0.5973 2.0384 2.0384 2.1431 2.1431 3.5416 3.5416 4.5799 4.5799 4.8090 4.8090 5.9533 5.9533 k = 0.2455 0.1412-0.0619 ( 3742 PWs) bands (ev): -54.5580 -54.5580 -31.2254 -31.2254 -30.5803 -30.5803 -30.5514 -30.5514 -9.7115 -9.7115 -8.9562 -8.9562 -0.7774 -0.7774 -0.6025 -0.6025 0.3401 0.3401 0.5996 0.5996 2.0097 2.0097 2.1154 2.1154 3.5210 3.5210 4.5947 4.5947 4.8279 4.8279 5.9742 5.9742 k = 0.2545 0.1465-0.0642 ( 3746 PWs) bands (ev): -54.5577 -54.5577 -31.2266 -31.2266 -30.5823 -30.5823 -30.5518 -30.5518 -9.6708 -9.6708 -8.9440 -8.9440 -0.7845 -0.7845 -0.6016 -0.6016 0.2384 0.2384 0.6009 0.6009 1.9828 1.9828 2.0842 2.0842 3.5007 3.5007 4.6074 4.6074 4.8456 4.8456 6.0006 6.0006 k = 0.2636 0.1517-0.0665 ( 3740 PWs) bands (ev): -54.5573 -54.5573 -31.2279 -31.2279 -30.5843 -30.5843 -30.5522 -30.5522 -9.6297 -9.6297 -8.9316 -8.9316 -0.8093 -0.8093 -0.5866 -0.5866 0.1444 0.1444 0.6014 0.6014 1.9577 1.9577 2.0498 2.0498 3.4807 3.4807 4.6181 4.6181 4.8620 4.8620 6.0319 6.0319 k = 0.2727 0.1569-0.0688 ( 3744 PWs) bands (ev): -54.5570 -54.5570 -31.2291 -31.2291 -30.5864 -30.5864 -30.5525 -30.5525 -9.5883 -9.5883 -8.9192 -8.9192 -0.8444 -0.8444 -0.5675 -0.5675 0.0610 0.0610 0.6010 0.6010 1.9339 1.9339 2.0130 2.0130 3.4612 3.4612 4.6269 4.6269 4.8774 4.8774 6.0678 6.0678 k = 0.2818 0.1622-0.0711 ( 3742 PWs) bands (ev): -54.5567 -54.5567 -31.2303 -31.2303 -30.5884 -30.5884 -30.5528 -30.5528 -9.5466 -9.5466 -8.9069 -8.9069 -0.8854 -0.8854 -0.5523 -0.5523 -0.0082 -0.0082 0.5996 0.5996 1.9106 1.9106 1.9752 1.9752 3.4423 3.4423 4.6340 4.6340 4.8918 4.8918 6.1076 6.1076 k = 0.2909 0.1674-0.0734 ( 3747 PWs) bands (ev): -54.5564 -54.5564 -31.2316 -31.2316 -30.5905 -30.5905 -30.5530 -30.5530 -9.5049 -9.5049 -8.8945 -8.8945 -0.9306 -0.9306 -0.5468 -0.5468 -0.0589 -0.0589 0.5973 0.5973 1.8853 1.8853 1.9391 1.9391 3.4240 3.4240 4.6395 4.6395 4.9051 4.9051 6.1510 6.1510 k = 0.3000 0.1726-0.0757 ( 3746 PWs) bands (ev): -54.5560 -54.5560 -31.2328 -31.2328 -30.5926 -30.5926 -30.5532 -30.5532 -9.4632 -9.4632 -8.8822 -8.8822 -0.9797 -0.9797 -0.5549 -0.5549 -0.0878 -0.0878 0.5942 0.5942 1.8538 1.8538 1.9095 1.9095 3.4064 3.4064 4.6436 4.6436 4.9176 4.9176 6.1973 6.1973 k = 0.3091 0.1778-0.0779 ( 3746 PWs) bands (ev): -54.5557 -54.5557 -31.2340 -31.2340 -30.5946 -30.5946 -30.5534 -30.5534 -9.4217 -9.4217 -8.8700 -8.8700 -1.0327 -1.0327 -0.5762 -0.5762 -0.0951 -0.0951 0.5902 0.5902 1.8143 1.8143 1.8884 1.8884 3.3895 3.3895 4.6465 4.6465 4.9291 4.9291 6.2462 6.2462 k = 0.3182 0.1831-0.0802 ( 3742 PWs) bands (ev): -54.5554 -54.5554 -31.2352 -31.2352 -30.5966 -30.5966 -30.5536 -30.5536 -9.3806 -9.3806 -8.8579 -8.8579 -1.0896 -1.0896 -0.6065 -0.6065 -0.0853 -0.0853 0.5855 0.5855 1.7702 1.7702 1.8730 1.8730 3.3733 3.3733 4.6483 4.6483 4.9397 4.9397 6.2971 6.2971 k = 0.3273 0.1883-0.0825 ( 3740 PWs) bands (ev): -54.5551 -54.5551 -31.2363 -31.2363 -30.5985 -30.5985 -30.5537 -30.5537 -9.3401 -9.3401 -8.8460 -8.8460 -1.1500 -1.1500 -0.6405 -0.6405 -0.0637 -0.0637 0.5801 0.5801 1.7240 1.7240 1.8612 1.8612 3.3577 3.3577 4.6492 4.6492 4.9495 4.9495 6.3496 6.3496 k = 0.3364 0.1935-0.0848 ( 3739 PWs) bands (ev): -54.5548 -54.5548 -31.2375 -31.2375 -30.6004 -30.6004 -30.5538 -30.5538 -9.3003 -9.3003 -8.8342 -8.8342 -1.2135 -1.2135 -0.6745 -0.6745 -0.0350 -0.0350 0.5742 0.5742 1.6773 1.6773 1.8517 1.8517 3.3428 3.3428 4.6493 4.6493 4.9585 4.9585 6.4031 6.4031 k = 0.3455 0.1988-0.0871 ( 3736 PWs) bands (ev): -54.5546 -54.5546 -31.2386 -31.2386 -30.6023 -30.6023 -30.5539 -30.5539 -9.2614 -9.2614 -8.8227 -8.8227 -1.2791 -1.2791 -0.7061 -0.7061 -0.0025 -0.0025 0.5678 0.5678 1.6308 1.6308 1.8442 1.8442 3.3286 3.3286 4.6488 4.6488 4.9666 4.9666 6.4571 6.4571 k = 0.3545 0.2040-0.0894 ( 3738 PWs) bands (ev): -54.5543 -54.5543 -31.2396 -31.2396 -30.6040 -30.6040 -30.5540 -30.5540 -9.2236 -9.2236 -8.8113 -8.8113 -1.3459 -1.3459 -0.7343 -0.7343 0.0318 0.0318 0.5610 0.5610 1.5853 1.5853 1.8382 1.8382 3.3150 3.3150 4.6478 4.6478 4.9740 4.9740 6.5113 6.5113 k = 0.3636 0.2092-0.0917 ( 3740 PWs) bands (ev): -54.5541 -54.5541 -31.2407 -31.2407 -30.6057 -30.6057 -30.5541 -30.5541 -9.1871 -9.1871 -8.8002 -8.8002 -1.4129 -1.4129 -0.7591 -0.7591 0.0665 0.0665 0.5540 0.5540 1.5414 1.5414 1.8335 1.8335 3.3020 3.3020 4.6464 4.6464 4.9805 4.9805 6.5649 6.5649 k = 0.3727 0.2145-0.0940 ( 3738 PWs) bands (ev): -54.5538 -54.5538 -31.2416 -31.2416 -30.6073 -30.6073 -30.5541 -30.5541 -9.1521 -9.1521 -8.7893 -8.7893 -1.4790 -1.4790 -0.7804 -0.7804 0.1005 0.1005 0.5469 0.5469 1.4995 1.4995 1.8300 1.8300 3.2897 3.2897 4.6446 4.6446 4.9863 4.9863 6.6137 6.6137 k = 0.3818 0.2197-0.0963 ( 3736 PWs) bands (ev): -54.5536 -54.5536 -31.2426 -31.2426 -30.6089 -30.6089 -30.5542 -30.5542 -9.1187 -9.1187 -8.7787 -8.7787 -1.5435 -1.5435 -0.7985 -0.7985 0.1330 0.1330 0.5398 0.5398 1.4601 1.4601 1.8275 1.8275 3.2780 3.2780 4.6427 4.6427 4.9914 4.9914 6.6270 6.6270 k = 0.3909 0.2249-0.0986 ( 3733 PWs) bands (ev): -54.5534 -54.5534 -31.2434 -31.2434 -30.6103 -30.6103 -30.5542 -30.5542 -9.0873 -9.0873 -8.7684 -8.7684 -1.6056 -1.6056 -0.8137 -0.8137 0.1634 0.1634 0.5328 0.5328 1.4237 1.4237 1.8257 1.8257 3.2669 3.2669 4.6407 4.6407 4.9957 4.9957 6.6360 6.6360 k = 0.4000 0.2302-0.1009 ( 3731 PWs) bands (ev): -54.5532 -54.5532 -31.2443 -31.2443 -30.6116 -30.6116 -30.5543 -30.5543 -9.0578 -9.0578 -8.7585 -8.7585 -1.6646 -1.6646 -0.8264 -0.8264 0.1912 0.1912 0.5259 0.5259 1.3905 1.3905 1.8246 1.8246 3.2564 3.2564 4.6386 4.6386 4.9994 4.9994 6.6444 6.6444 k = 0.4091 0.2354-0.1032 ( 3731 PWs) bands (ev): -54.5530 -54.5530 -31.2450 -31.2450 -30.6129 -30.6129 -30.5543 -30.5543 -9.0307 -9.0307 -8.7489 -8.7489 -1.7201 -1.7201 -0.8369 -0.8369 0.2162 0.2162 0.5194 0.5194 1.3608 1.3608 1.8240 1.8240 3.2467 3.2467 4.6365 4.6365 5.0025 5.0025 6.6522 6.6522 k = 0.4182 0.2406-0.1055 ( 3726 PWs) bands (ev): -54.5528 -54.5528 -31.2457 -31.2457 -30.6140 -30.6140 -30.5543 -30.5543 -9.0058 -9.0058 -8.7397 -8.7397 -1.7715 -1.7715 -0.8454 -0.8454 0.2381 0.2381 0.5132 0.5132 1.3347 1.3347 1.8239 1.8239 3.2376 3.2376 4.6345 4.6345 5.0050 5.0050 6.6594 6.6594 k = 0.4273 0.2458-0.1078 ( 3723 PWs) bands (ev): -54.5526 -54.5526 -31.2463 -31.2463 -30.6150 -30.6150 -30.5543 -30.5543 -8.9835 -8.9835 -8.7310 -8.7310 -1.8184 -1.8184 -0.8523 -0.8523 0.2569 0.2569 0.5075 0.5075 1.3124 1.3124 1.8240 1.8240 3.2294 3.2294 4.6326 4.6326 5.0070 5.0070 6.6660 6.6660 k = 0.4364 0.2511-0.1100 ( 3721 PWs) bands (ev): -54.5525 -54.5525 -31.2469 -31.2469 -30.6159 -30.6159 -30.5543 -30.5543 -8.9638 -8.9638 -8.7229 -8.7229 -1.8606 -1.8606 -0.8577 -0.8577 0.2725 0.2725 0.5023 0.5023 1.2936 1.2936 1.8244 1.8244 3.2219 3.2219 4.6308 4.6308 5.0086 5.0086 6.6719 6.6719 k = 0.4455 0.2563-0.1123 ( 3725 PWs) bands (ev): -54.5524 -54.5524 -31.2474 -31.2474 -30.6167 -30.6167 -30.5544 -30.5544 -8.9468 -8.9468 -8.7155 -8.7155 -1.8977 -1.8977 -0.8619 -0.8619 0.2851 0.2851 0.4977 0.4977 1.2783 1.2783 1.8248 1.8248 3.2152 3.2152 4.6293 4.6293 5.0098 5.0098 6.6770 6.6770 k = 0.4545 0.2615-0.1146 ( 3730 PWs) bands (ev): -54.5523 -54.5523 -31.2479 -31.2479 -30.6174 -30.6174 -30.5544 -30.5544 -8.9324 -8.9324 -8.7089 -8.7089 -1.9295 -1.9295 -0.8651 -0.8651 0.2950 0.2950 0.4937 0.4937 1.2662 1.2662 1.8254 1.8254 3.2095 3.2095 4.6279 4.6279 5.0107 5.0107 6.6814 6.6814 k = 0.4636 0.2668-0.1169 ( 3728 PWs) bands (ev): -54.5522 -54.5522 -31.2482 -31.2482 -30.6179 -30.6179 -30.5544 -30.5544 -8.9207 -8.9207 -8.7032 -8.7032 -1.9558 -1.9558 -0.8675 -0.8675 0.3025 0.3025 0.4904 0.4904 1.2569 1.2569 1.8259 1.8259 3.2047 3.2047 4.6267 4.6267 5.0113 5.0113 6.6851 6.6851 k = 0.4727 0.2720-0.1192 ( 3721 PWs) bands (ev): -54.5521 -54.5521 -31.2484 -31.2484 -30.6183 -30.6183 -30.5544 -30.5544 -8.9116 -8.9116 -8.6987 -8.6987 -1.9765 -1.9765 -0.8691 -0.8691 0.3079 0.3079 0.4877 0.4877 1.2501 1.2501 1.8263 1.8263 3.2010 3.2010 4.6258 4.6258 5.0117 5.0117 6.6879 6.6879 k = 0.4818 0.2772-0.1215 ( 3723 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6187 -30.6187 -30.5544 -30.5544 -8.9052 -8.9052 -8.6953 -8.6953 -1.9913 -1.9913 -0.8702 -0.8702 0.3115 0.3115 0.4858 0.4858 1.2455 1.2455 1.8267 1.8267 3.1982 3.1982 4.6252 4.6252 5.0120 5.0120 6.6900 6.6900 k = 0.4909 0.2825-0.1238 ( 3726 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6188 -30.6188 -30.5544 -30.5544 -8.9013 -8.9013 -8.6932 -8.6932 -2.0002 -2.0002 -0.8709 -0.8709 0.3135 0.3135 0.4847 0.4847 1.2429 1.2429 1.8269 1.8269 3.1966 3.1966 4.6248 4.6248 5.0121 5.0121 6.6912 6.6912 k = 0.5000 0.2877-0.1261 ( 3730 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9001 -8.9001 -8.6925 -8.6925 -2.0032 -2.0032 -0.8711 -0.8711 0.3142 0.3142 0.4843 0.4843 1.2420 1.2420 1.8270 1.8270 3.1960 3.1960 4.6246 4.6246 5.0122 5.0122 6.6916 6.6916 k = 0.5000 0.2877-0.1261 ( 3730 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9001 -8.9001 -8.6925 -8.6925 -2.0032 -2.0032 -0.8711 -0.8711 0.3142 0.3142 0.4843 0.4843 1.2420 1.2420 1.8270 1.8270 3.1960 3.1960 4.6246 4.6246 5.0122 5.0122 6.6916 6.6916 k = 0.5019 0.2888-0.1159 ( 3719 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9001 -8.9001 -8.6926 -8.6926 -2.0031 -2.0031 -0.8710 -0.8710 0.3142 0.3142 0.4843 0.4843 1.2420 1.2420 1.8270 1.8270 3.1961 3.1961 4.6247 4.6247 5.0122 5.0122 6.6916 6.6916 k = 0.5039 0.2899-0.1057 ( 3718 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9003 -8.9003 -8.6927 -8.6927 -2.0027 -2.0027 -0.8710 -0.8710 0.3145 0.3145 0.4844 0.4844 1.2417 1.2417 1.8270 1.8270 3.1963 3.1963 4.6247 4.6247 5.0121 5.0121 6.6915 6.6915 k = 0.5058 0.2910-0.0956 ( 3722 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9005 -8.9005 -8.6929 -8.6929 -2.0021 -2.0021 -0.8710 -0.8710 0.3149 0.3149 0.4845 0.4845 1.2412 1.2412 1.8270 1.8270 3.1966 3.1966 4.6247 4.6247 5.0121 5.0121 6.6913 6.6913 k = 0.5077 0.2921-0.0854 ( 3721 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9009 -8.9009 -8.6931 -8.6931 -2.0012 -2.0012 -0.8709 -0.8709 0.3154 0.3154 0.4846 0.4846 1.2406 1.2406 1.8270 1.8270 3.1970 3.1970 4.6247 4.6247 5.0120 5.0120 6.6911 6.6911 k = 0.5096 0.2932-0.0752 ( 3715 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6188 -30.6188 -30.5543 -30.5543 -8.9014 -8.9014 -8.6935 -8.6935 -2.0001 -2.0001 -0.8708 -0.8708 0.3160 0.3160 0.4847 0.4847 1.2399 1.2399 1.8270 1.8270 3.1976 3.1976 4.6248 4.6248 5.0119 5.0119 6.6908 6.6908 k = 0.5116 0.2943-0.0651 ( 3714 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6188 -30.6188 -30.5544 -30.5544 -8.9019 -8.9019 -8.6939 -8.6939 -1.9987 -1.9987 -0.8706 -0.8706 0.3167 0.3167 0.4849 0.4849 1.2390 1.2390 1.8270 1.8270 3.1982 3.1982 4.6249 4.6249 5.0117 5.0117 6.6904 6.6904 k = 0.5135 0.2955-0.0549 ( 3718 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6188 -30.6188 -30.5544 -30.5544 -8.9026 -8.9026 -8.6943 -8.6943 -1.9971 -1.9971 -0.8705 -0.8705 0.3174 0.3174 0.4851 0.4851 1.2382 1.2382 1.8270 1.8270 3.1989 3.1989 4.6249 4.6249 5.0116 5.0116 6.6900 6.6900 k = 0.5135 0.2955-0.0549 ( 3718 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6188 -30.6188 -30.5544 -30.5544 -8.9026 -8.9026 -8.6943 -8.6943 -1.9971 -1.9971 -0.8705 -0.8705 0.3174 0.3174 0.4851 0.4851 1.2382 1.2382 1.8270 1.8270 3.1989 3.1989 4.6249 4.6249 5.0116 5.0116 6.6900 6.6900 k = 0.5124 0.2948-0.0444 ( 3724 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6188 -30.6188 -30.5544 -30.5544 -8.9021 -8.9021 -8.6941 -8.6941 -1.9982 -1.9982 -0.8705 -0.8705 0.3185 0.3185 0.4850 0.4850 1.2366 1.2366 1.8271 1.8271 3.1992 3.1992 4.6249 4.6249 5.0116 5.0116 6.6900 6.6900 k = 0.5112 0.2942-0.0339 ( 3720 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6188 -30.6188 -30.5544 -30.5544 -8.9017 -8.9017 -8.6940 -8.6940 -1.9993 -1.9993 -0.8704 -0.8704 0.3197 0.3197 0.4848 0.4848 1.2349 1.2349 1.8271 1.8271 3.1995 3.1995 4.6248 4.6248 5.0116 5.0116 6.6899 6.6899 k = 0.5101 0.2935-0.0234 ( 3723 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6188 -30.6188 -30.5544 -30.5544 -8.9013 -8.9013 -8.6938 -8.6938 -2.0003 -2.0003 -0.8704 -0.8704 0.3208 0.3208 0.4847 0.4847 1.2334 1.2334 1.8272 1.8272 3.1999 3.1999 4.6248 4.6248 5.0116 5.0116 6.6898 6.6898 k = 0.5090 0.2929-0.0129 ( 3721 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6188 -30.6188 -30.5544 -30.5544 -8.9009 -8.9009 -8.6937 -8.6937 -2.0012 -2.0012 -0.8703 -0.8703 0.3218 0.3218 0.4846 0.4846 1.2318 1.2318 1.8273 1.8273 3.2002 3.2002 4.6248 4.6248 5.0116 5.0116 6.6898 6.6898 k = 0.5079 0.2922-0.0023 ( 3723 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9005 -8.9005 -8.6936 -8.6936 -2.0020 -2.0020 -0.8703 -0.8703 0.3228 0.3228 0.4845 0.4845 1.2304 1.2304 1.8273 1.8273 3.2006 3.2006 4.6247 4.6247 5.0116 5.0116 6.6897 6.6897 k = 0.5067 0.2916 0.0082 ( 3721 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9002 -8.9002 -8.6935 -8.6935 -2.0027 -2.0027 -0.8702 -0.8702 0.3237 0.3237 0.4844 0.4844 1.2291 1.2291 1.8274 1.8274 3.2009 3.2009 4.6247 4.6247 5.0116 5.0116 6.6896 6.6896 k = 0.5056 0.2909 0.0187 ( 3725 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9000 -8.9000 -8.6934 -8.6934 -2.0032 -2.0032 -0.8702 -0.8702 0.3245 0.3245 0.4843 0.4843 1.2279 1.2279 1.8274 1.8274 3.2012 3.2012 4.6247 4.6247 5.0116 5.0116 6.6895 6.6895 k = 0.5045 0.2903 0.0292 ( 3729 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.8998 -8.8998 -8.6934 -8.6934 -2.0037 -2.0037 -0.8701 -0.8701 0.3252 0.3252 0.4843 0.4843 1.2269 1.2269 1.8275 1.8275 3.2015 3.2015 4.6247 4.6247 5.0116 5.0116 6.6894 6.6894 k = 0.5034 0.2896 0.0397 ( 3724 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.8996 -8.8996 -8.6933 -8.6933 -2.0041 -2.0041 -0.8701 -0.8701 0.3257 0.3257 0.4842 0.4842 1.2261 1.2261 1.8275 1.8275 3.2017 3.2017 4.6247 4.6247 5.0116 5.0116 6.6894 6.6894 k = 0.5022 0.2890 0.0502 ( 3728 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.8995 -8.8995 -8.6933 -8.6933 -2.0044 -2.0044 -0.8700 -0.8700 0.3261 0.3261 0.4842 0.4842 1.2255 1.2255 1.8275 1.8275 3.2019 3.2019 4.6246 4.6246 5.0116 5.0116 6.6893 6.6893 k = 0.5011 0.2883 0.0607 ( 3732 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.8994 -8.8994 -8.6933 -8.6933 -2.0045 -2.0045 -0.8700 -0.8700 0.3264 0.3264 0.4841 0.4841 1.2252 1.2252 1.8275 1.8275 3.2020 3.2020 4.6246 4.6246 5.0117 5.0117 6.6893 6.6893 k = 0.5000 0.2877 0.0712 ( 3732 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.8994 -8.8994 -8.6932 -8.6932 -2.0046 -2.0046 -0.8700 -0.8700 0.3264 0.3264 0.4841 0.4841 1.2251 1.2251 1.8275 1.8275 3.2020 3.2020 4.6246 4.6246 5.0117 5.0117 6.6893 6.6893 k = 0.5000 0.2877 0.0712 ( 3732 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.8994 -8.8994 -8.6932 -8.6932 -2.0046 -2.0046 -0.8700 -0.8700 0.3264 0.3264 0.4841 0.4841 1.2251 1.2251 1.8275 1.8275 3.2020 3.2020 4.6246 4.6246 5.0117 5.0117 6.6893 6.6893 k = 0.5053 0.2784 0.0712 ( 3732 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5545 -30.5545 -8.8989 -8.8989 -8.6932 -8.6932 -2.0033 -2.0033 -0.8700 -0.8700 0.3268 0.3268 0.4832 0.4832 1.2252 1.2252 1.8193 1.8193 3.2080 3.2080 4.6248 4.6248 5.0110 5.0110 6.6853 6.6853 k = 0.5106 0.2692 0.0712 ( 3722 PWs) bands (ev): -54.5520 -54.5520 -31.2488 -31.2488 -30.6189 -30.6189 -30.5545 -30.5545 -8.8974 -8.8974 -8.6929 -8.6929 -1.9995 -1.9995 -0.8701 -0.8701 0.3277 0.3277 0.4804 0.4804 1.2255 1.2255 1.7950 1.7950 3.2255 3.2255 4.6254 4.6254 5.0092 5.0092 6.6736 6.6736 k = 0.5160 0.2599 0.0712 ( 3724 PWs) bands (ev): -54.5520 -54.5520 -31.2489 -31.2489 -30.6188 -30.6188 -30.5548 -30.5548 -8.8950 -8.8950 -8.6924 -8.6924 -1.9932 -1.9932 -0.8702 -0.8702 0.3293 0.3293 0.4760 0.4760 1.2259 1.2259 1.7561 1.7561 3.2531 3.2531 4.6264 4.6264 5.0060 5.0060 6.6546 6.6546 k = 0.5213 0.2507 0.0712 ( 3720 PWs) bands (ev): -54.5520 -54.5520 -31.2489 -31.2489 -30.6188 -30.6188 -30.5550 -30.5550 -8.8916 -8.8916 -8.6917 -8.6917 -1.9843 -1.9843 -0.8704 -0.8704 0.3313 0.3313 0.4700 0.4700 1.2261 1.2261 1.7046 1.7046 3.2893 3.2893 4.6279 4.6279 5.0017 5.0017 6.6291 6.6291 k = 0.5266 0.2414 0.0712 ( 3716 PWs) bands (ev): -54.5520 -54.5520 -31.2489 -31.2489 -30.6187 -30.6187 -30.5554 -30.5554 -8.8872 -8.8872 -8.6908 -8.6908 -1.9729 -1.9729 -0.8707 -0.8707 0.3338 0.3338 0.4627 0.4627 1.2260 1.2260 1.6425 1.6425 3.3320 3.3320 4.6299 4.6299 4.9961 4.9961 6.5981 6.5981 k = 0.5319 0.2322 0.0712 ( 3718 PWs) bands (ev): -54.5519 -54.5519 -31.2490 -31.2490 -30.6186 -30.6186 -30.5558 -30.5558 -8.8820 -8.8820 -8.6898 -8.6898 -1.9590 -1.9590 -0.8711 -0.8711 0.3364 0.3364 0.4544 0.4544 1.2251 1.2251 1.5720 1.5720 3.3796 3.3796 4.6324 4.6324 4.9894 4.9894 6.5626 6.5626 k = 0.5373 0.2229 0.0712 ( 3718 PWs) bands (ev): -54.5519 -54.5519 -31.2491 -31.2491 -30.6184 -30.6184 -30.5563 -30.5563 -8.8758 -8.8758 -8.6886 -8.6886 -1.9426 -1.9426 -0.8717 -0.8717 0.3390 0.3390 0.4454 0.4454 1.2231 1.2231 1.4952 1.4952 3.4306 3.4306 4.6355 4.6355 4.9814 4.9814 6.5237 6.5237 k = 0.5426 0.2137 0.0712 ( 3720 PWs) bands (ev): -54.5518 -54.5518 -31.2492 -31.2492 -30.6183 -30.6183 -30.5569 -30.5569 -8.8688 -8.8688 -8.6872 -8.6872 -1.9237 -1.9237 -0.8724 -0.8724 0.3412 0.3412 0.4361 0.4361 1.2194 1.2194 1.4144 1.4144 3.4836 3.4836 4.6392 4.6392 4.9723 4.9723 6.4826 6.4826 k = 0.5479 0.2044 0.0712 ( 3722 PWs) bands (ev): -54.5518 -54.5518 -31.2493 -31.2493 -30.6182 -30.6182 -30.5576 -30.5576 -8.8611 -8.8611 -8.6857 -8.6857 -1.9024 -1.9024 -0.8734 -0.8734 0.3425 0.3425 0.4267 0.4267 1.2123 1.2123 1.3322 1.3322 3.5378 3.5378 4.6436 4.6436 4.9622 4.9622 6.4403 6.4403 k = 0.5532 0.1952 0.0712 ( 3720 PWs) bands (ev): -54.5517 -54.5517 -31.2494 -31.2494 -30.6180 -30.6180 -30.5582 -30.5582 -8.8525 -8.8525 -8.6840 -8.6840 -1.8787 -1.8787 -0.8746 -0.8746 0.3423 0.3423 0.4176 0.4176 1.1947 1.1947 1.2576 1.2576 3.5923 3.5923 4.6487 4.6487 4.9509 4.9509 6.3977 6.3977 k = 0.5586 0.1859 0.0712 ( 3720 PWs) bands (ev): -54.5517 -54.5517 -31.2495 -31.2495 -30.6179 -30.6179 -30.5590 -30.5590 -8.8433 -8.8433 -8.6823 -8.6823 -1.8527 -1.8527 -0.8761 -0.8761 0.3398 0.3398 0.4090 0.4090 1.1392 1.1392 1.2192 1.2192 3.6466 3.6466 4.6545 4.6545 4.9387 4.9387 6.3557 6.3557 k = 0.5639 0.1767 0.0712 ( 3716 PWs) bands (ev): -54.5516 -54.5516 -31.2496 -31.2496 -30.6177 -30.6177 -30.5597 -30.5597 -8.8335 -8.8335 -8.6804 -8.6804 -1.8243 -1.8243 -0.8779 -0.8779 0.3338 0.3338 0.4009 0.4009 1.0615 1.0615 1.2033 1.2033 3.7003 3.7003 4.6610 4.6610 4.9256 4.9256 6.3151 6.3151 k = 0.5692 0.1674 0.0712 ( 3714 PWs) bands (ev): -54.5515 -54.5515 -31.2498 -31.2498 -30.6176 -30.6176 -30.5605 -30.5605 -8.8231 -8.8231 -8.6785 -8.6785 -1.7936 -1.7936 -0.8801 -0.8801 0.3227 0.3227 0.3937 0.3937 0.9843 0.9843 1.1893 1.1893 3.7530 3.7530 4.6681 4.6681 4.9116 4.9116 6.2766 6.2766 k = 0.5745 0.1582 0.0712 ( 3710 PWs) bands (ev): -54.5515 -54.5515 -31.2499 -31.2499 -30.6174 -30.6174 -30.5613 -30.5613 -8.8122 -8.8122 -8.6765 -8.6765 -1.7606 -1.7606 -0.8826 -0.8826 0.3041 0.3041 0.3875 0.3875 0.9135 0.9135 1.1740 1.1740 3.8045 3.8045 4.6757 4.6757 4.8969 4.8969 6.2408 6.2408 k = 0.5798 0.1489 0.0712 ( 3710 PWs) bands (ev): -54.5514 -54.5514 -31.2501 -31.2501 -30.6172 -30.6172 -30.5621 -30.5621 -8.8009 -8.8009 -8.6744 -8.6744 -1.7255 -1.7255 -0.8855 -0.8855 0.2756 0.2756 0.3826 0.3826 0.8524 0.8524 1.1568 1.1568 3.8544 3.8544 4.6836 4.6836 4.8817 4.8817 6.2083 6.2083 k = 0.5852 0.1397 0.0712 ( 3714 PWs) bands (ev): -54.5513 -54.5513 -31.2502 -31.2502 -30.6171 -30.6171 -30.5629 -30.5629 -8.7893 -8.7893 -8.6724 -8.6724 -1.6881 -1.6881 -0.8887 -0.8887 0.2351 0.2351 0.3795 0.3795 0.8037 0.8037 1.1374 1.1374 3.9028 3.9028 4.6918 4.6918 4.8659 4.8659 6.1795 6.1795 k = 0.5905 0.1304 0.0712 ( 3710 PWs) bands (ev): -54.5512 -54.5512 -31.2504 -31.2504 -30.6170 -30.6170 -30.5637 -30.5637 -8.7775 -8.7775 -8.6703 -8.6703 -1.6487 -1.6487 -0.8923 -0.8923 0.1821 0.1821 0.3783 0.3783 0.7680 0.7680 1.1159 1.1159 3.9494 3.9494 4.7000 4.7000 4.8499 4.8499 6.1549 6.1549 k = 0.5958 0.1212 0.0712 ( 3708 PWs) bands (ev): -54.5511 -54.5511 -31.2506 -31.2506 -30.6168 -30.6168 -30.5645 -30.5645 -8.7655 -8.7655 -8.6683 -8.6683 -1.6073 -1.6073 -0.8962 -0.8962 0.1180 0.1180 0.3791 0.3791 0.7443 0.7443 1.0922 1.0922 3.9939 3.9939 4.7079 4.7079 4.8338 4.8338 6.1348 6.1348 k = 0.6011 0.1119 0.0712 ( 3704 PWs) bands (ev): -54.5511 -54.5511 -31.2507 -31.2507 -30.6167 -30.6167 -30.5653 -30.5653 -8.7535 -8.7535 -8.6663 -8.6663 -1.5639 -1.5639 -0.9004 -0.9004 0.0454 0.0454 0.3820 0.3820 0.7304 0.7304 1.0665 1.0665 4.0364 4.0364 4.7154 4.7154 4.8180 4.8180 6.1195 6.1195 k = 0.6065 0.1027 0.0712 ( 3708 PWs) bands (ev): -54.5510 -54.5510 -31.2509 -31.2509 -30.6166 -30.6166 -30.5661 -30.5661 -8.7416 -8.7416 -8.6644 -8.6644 -1.5186 -1.5186 -0.9048 -0.9048 -0.0330 -0.0330 0.3870 0.3870 0.7238 0.7238 1.0391 1.0391 4.0765 4.0765 4.7220 4.7220 4.8026 4.8026 6.1093 6.1093 k = 0.6118 0.0934 0.0712 ( 3710 PWs) bands (ev): -54.5509 -54.5509 -31.2511 -31.2511 -30.6166 -30.6166 -30.5668 -30.5668 -8.7300 -8.7300 -8.6626 -8.6626 -1.4714 -1.4714 -0.9095 -0.9095 -0.1149 -0.1149 0.3940 0.3940 0.7224 0.7224 1.0101 1.0101 4.1141 4.1141 4.7275 4.7275 4.7883 4.7883 6.1043 6.1043 k = 0.6171 0.0842 0.0712 ( 3720 PWs) bands (ev): -54.5509 -54.5509 -31.2513 -31.2513 -30.6166 -30.6166 -30.5675 -30.5675 -8.7186 -8.7186 -8.6609 -8.6609 -1.4226 -1.4226 -0.9143 -0.9143 -0.1985 -0.1985 0.4029 0.4029 0.7245 0.7245 0.9799 0.9799 4.1489 4.1489 4.7313 4.7313 4.7755 4.7755 6.1046 6.1046 k = 0.6224 0.0749 0.0712 ( 3720 PWs) bands (ev): -54.5508 -54.5508 -31.2515 -31.2515 -30.6165 -30.6165 -30.5681 -30.5681 -8.7077 -8.7077 -8.6593 -8.6593 -1.3720 -1.3720 -0.9192 -0.9192 -0.2823 -0.2823 0.4138 0.4138 0.7290 0.7290 0.9488 0.9488 4.1805 4.1805 4.7327 4.7327 4.7654 4.7654 6.1102 6.1102 k = 0.6277 0.0657 0.0712 ( 3718 PWs) bands (ev): -54.5507 -54.5507 -31.2516 -31.2516 -30.6165 -30.6165 -30.5686 -30.5686 -8.6974 -8.6974 -8.6579 -8.6579 -1.3200 -1.3200 -0.9241 -0.9241 -0.3653 -0.3653 0.4264 0.4264 0.7348 0.7348 0.9172 0.9172 4.2088 4.2088 4.7309 4.7309 4.7589 4.7589 6.1210 6.1210 k = 0.6331 0.0564 0.0712 ( 3716 PWs) bands (ev): -54.5507 -54.5507 -31.2518 -31.2518 -30.6165 -30.6165 -30.5690 -30.5690 -8.6878 -8.6878 -8.6567 -8.6567 -1.2665 -1.2665 -0.9290 -0.9290 -0.4467 -0.4467 0.4405 0.4405 0.7413 0.7413 0.8856 0.8856 4.2333 4.2333 4.7267 4.7267 4.7556 4.7556 6.1368 6.1368 k = 0.6384 0.0472 0.0712 ( 3714 PWs) bands (ev): -54.5506 -54.5506 -31.2519 -31.2519 -30.6166 -30.6166 -30.5694 -30.5694 -8.6790 -8.6790 -8.6557 -8.6557 -1.2118 -1.2118 -0.9338 -0.9338 -0.5256 -0.5256 0.4559 0.4559 0.7479 0.7479 0.8546 0.8546 4.2538 4.2538 4.7223 4.7223 4.7537 4.7537 6.1574 6.1574 k = 0.6437 0.0379 0.0712 ( 3716 PWs) bands (ev): -54.5506 -54.5506 -31.2520 -31.2520 -30.6166 -30.6166 -30.5698 -30.5698 -8.6713 -8.6713 -8.6549 -8.6549 -1.1561 -1.1561 -0.9384 -0.9384 -0.6015 -0.6015 0.4719 0.4719 0.7541 0.7541 0.8250 0.8250 4.2700 4.2700 4.7192 4.7192 4.7520 4.7520 6.1824 6.1824 k = 0.6490 0.0287 0.0712 ( 3710 PWs) bands (ev): -54.5505 -54.5505 -31.2521 -31.2521 -30.6166 -30.6166 -30.5700 -30.5700 -8.6649 -8.6649 -8.6541 -8.6541 -1.0998 -1.0998 -0.9428 -0.9428 -0.6737 -0.6737 0.4879 0.4879 0.7594 0.7594 0.7979 0.7979 4.2820 4.2820 4.7179 4.7179 4.7500 4.7500 6.2115 6.2115 k = 0.6544 0.0194 0.0712 ( 3708 PWs) bands (ev): -54.5505 -54.5505 -31.2522 -31.2522 -30.6167 -30.6167 -30.5702 -30.5702 -8.6602 -8.6602 -8.6532 -8.6532 -1.0439 -1.0439 -0.9468 -0.9468 -0.7409 -0.7409 0.5027 0.5027 0.7629 0.7629 0.7754 0.7754 4.2899 4.2899 4.7181 4.7181 4.7481 4.7481 6.2442 6.2442 k = 0.6597 0.0102 0.0712 ( 3708 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6167 -30.6167 -30.5703 -30.5703 -8.6579 -8.6579 -8.6516 -8.6516 -0.9918 -0.9918 -0.9497 -0.9497 -0.8002 -0.8002 0.5145 0.5145 0.7548 0.7548 0.7688 0.7688 4.2941 4.2941 4.7189 4.7189 4.7469 4.7469 6.2801 6.2801 k = 0.6650 0.0009 0.0712 ( 3706 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6168 -30.6168 -30.5704 -30.5704 -8.6575 -8.6575 -8.6498 -8.6498 -0.9630 -0.9630 -0.9449 -0.9449 -0.8385 -0.8385 0.5214 0.5214 0.7456 0.7456 0.7697 0.7697 4.2951 4.2951 4.7185 4.7185 4.7479 4.7479 6.3186 6.3186 k = 0.6703-0.0083 0.0712 ( 3704 PWs) bands (ev): -54.5504 -54.5504 -31.2523 -31.2523 -30.6168 -30.6168 -30.5704 -30.5704 -8.6581 -8.6581 -8.6490 -8.6490 -0.9706 -0.9706 -0.9523 -0.9523 -0.8227 -0.8227 0.5215 0.5215 0.7459 0.7459 0.7693 0.7693 4.2934 4.2934 4.7158 4.7158 4.7517 4.7517 6.2891 6.2891 k = 0.6757-0.0176 0.0712 ( 3702 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6168 -30.6168 -30.5703 -30.5703 -8.6594 -8.6594 -8.6497 -8.6497 -1.0069 -1.0069 -0.9599 -0.9599 -0.7723 -0.7723 0.5151 0.5151 0.7556 0.7556 0.7674 0.7674 4.2897 4.2897 4.7110 4.7110 4.7576 4.7576 6.2511 6.2511 k = 0.3243-0.5637 0.1973 ( 3702 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6168 -30.6168 -30.5703 -30.5703 -8.6594 -8.6594 -8.6497 -8.6497 -1.0069 -1.0069 -0.9599 -0.9599 -0.7723 -0.7723 0.5151 0.5151 0.7556 0.7556 0.7674 0.7674 4.2897 4.2897 4.7110 4.7110 4.7576 4.7576 6.2511 6.2511 k = 0.3189-0.5543 0.1973 ( 3706 PWs) bands (ev): -54.5505 -54.5505 -31.2522 -31.2522 -30.6168 -30.6168 -30.5702 -30.5702 -8.6612 -8.6612 -8.6520 -8.6520 -1.0509 -1.0509 -0.9633 -0.9633 -0.7125 -0.7125 0.5035 0.5035 0.7607 0.7607 0.7768 0.7768 4.2844 4.2844 4.7046 4.7046 4.7647 4.7647 6.2138 6.2138 k = 0.3135-0.5449 0.1973 ( 3708 PWs) bands (ev): -54.5505 -54.5505 -31.2521 -31.2521 -30.6167 -30.6167 -30.5700 -30.5700 -8.6638 -8.6638 -8.6561 -8.6561 -1.0925 -1.0925 -0.9658 -0.9658 -0.6499 -0.6499 0.4894 0.4894 0.7539 0.7539 0.8022 0.8022 4.2779 4.2779 4.6972 4.6972 4.7720 4.7720 6.1780 6.1780 k = 0.3081-0.5355 0.1973 ( 3710 PWs) bands (ev): -54.5505 -54.5505 -31.2520 -31.2520 -30.6166 -30.6166 -30.5698 -30.5698 -8.6676 -8.6676 -8.6614 -8.6614 -1.1298 -1.1298 -0.9679 -0.9679 -0.5860 -0.5860 0.4745 0.4745 0.7440 0.7440 0.8330 0.8330 4.2707 4.2707 4.6892 4.6892 4.7790 4.7790 6.1439 6.1439 k = 0.3027-0.5261 0.1973 ( 3710 PWs) bands (ev): -54.5506 -54.5506 -31.2519 -31.2519 -30.6165 -30.6165 -30.5695 -30.5695 -8.6741 -8.6741 -8.6667 -8.6667 -1.1621 -1.1621 -0.9696 -0.9696 -0.5215 -0.5215 0.4604 0.4604 0.7313 0.7313 0.8675 0.8675 4.2631 4.2631 4.6806 4.6806 4.7853 4.7853 6.1118 6.1118 k = 0.2973-0.5167 0.1973 ( 3710 PWs) bands (ev): -54.5507 -54.5507 -31.2516 -31.2516 -30.6163 -30.6163 -30.5692 -30.5692 -8.6840 -8.6840 -8.6711 -8.6711 -1.1892 -1.1892 -0.9710 -0.9710 -0.4568 -0.4568 0.4479 0.4479 0.7158 0.7158 0.9049 0.9049 4.2550 4.2550 4.6715 4.6715 4.7907 4.7907 6.0817 6.0817 k = 0.2919-0.5073 0.1973 ( 3718 PWs) bands (ev): -54.5507 -54.5507 -31.2514 -31.2514 -30.6160 -30.6160 -30.5688 -30.5688 -8.6967 -8.6967 -8.6756 -8.6756 -1.2108 -1.2108 -0.9720 -0.9720 -0.3920 -0.3920 0.4377 0.4377 0.6974 0.6974 0.9446 0.9446 4.2466 4.2466 4.6622 4.6622 4.7954 4.7954 6.0538 6.0538 k = 0.2865-0.4979 0.1973 ( 3722 PWs) bands (ev): -54.5508 -54.5508 -31.2511 -31.2511 -30.6157 -30.6157 -30.5684 -30.5684 -8.7118 -8.7118 -8.6804 -8.6804 -1.2267 -1.2267 -0.9726 -0.9726 -0.3274 -0.3274 0.4304 0.4304 0.6761 0.6761 0.9864 0.9864 4.2378 4.2378 4.6525 4.6525 4.7994 4.7994 6.0280 6.0280 k = 0.2811-0.4885 0.1973 ( 3724 PWs) bands (ev): -54.5510 -54.5510 -31.2507 -31.2507 -30.6153 -30.6153 -30.5680 -30.5680 -8.7292 -8.7292 -8.6856 -8.6856 -1.2370 -1.2370 -0.9729 -0.9729 -0.2633 -0.2633 0.4262 0.4262 0.6519 0.6519 1.0299 1.0299 4.2286 4.2286 4.6425 4.6425 4.8030 4.8030 6.0045 6.0045 k = 0.2757-0.4791 0.1973 ( 3726 PWs) bands (ev): -54.5511 -54.5511 -31.2503 -31.2503 -30.6148 -30.6148 -30.5676 -30.5676 -8.7490 -8.7490 -8.6913 -8.6913 -1.2415 -1.2415 -0.9728 -0.9728 -0.1997 -0.1997 0.4254 0.4254 0.6250 0.6250 1.0748 1.0748 4.2188 4.2188 4.6323 4.6323 4.8064 4.8064 5.9830 5.9830 k = 0.2703-0.4698 0.1973 ( 3728 PWs) bands (ev): -54.5512 -54.5512 -31.2499 -31.2499 -30.6142 -30.6142 -30.5671 -30.5671 -8.7709 -8.7709 -8.6975 -8.6975 -1.2403 -1.2403 -0.9723 -0.9723 -0.1370 -0.1370 0.4281 0.4281 0.5953 0.5953 1.1211 1.1211 4.2081 4.2081 4.6219 4.6219 4.8100 4.8100 5.9636 5.9636 k = 0.2649-0.4604 0.1973 ( 3730 PWs) bands (ev): -54.5514 -54.5514 -31.2494 -31.2494 -30.6136 -30.6136 -30.5667 -30.5667 -8.7951 -8.7951 -8.7042 -8.7042 -1.2333 -1.2333 -0.9713 -0.9713 -0.0754 -0.0754 0.4345 0.4345 0.5631 0.5631 1.1686 1.1686 4.1966 4.1966 4.6112 4.6112 4.8142 4.8142 5.9461 5.9461 k = 0.2595-0.4510 0.1973 ( 3732 PWs) bands (ev): -54.5515 -54.5515 -31.2488 -31.2488 -30.6128 -30.6128 -30.5662 -30.5662 -8.8215 -8.8215 -8.7114 -8.7114 -1.2208 -1.2208 -0.9697 -0.9697 -0.0150 -0.0150 0.4447 0.4447 0.5285 0.5285 1.2171 1.2171 4.1840 4.1840 4.6003 4.6003 4.8192 4.8192 5.9304 5.9304 k = 0.2541-0.4416 0.1973 ( 3736 PWs) bands (ev): -54.5517 -54.5517 -31.2482 -31.2482 -30.6120 -30.6120 -30.5657 -30.5657 -8.8499 -8.8499 -8.7190 -8.7190 -1.2027 -1.2027 -0.9675 -0.9675 0.0438 0.0438 0.4585 0.4585 0.4919 0.4919 1.2664 1.2664 4.1704 4.1704 4.5892 4.5892 4.8253 4.8253 5.9163 5.9163 k = 0.2487-0.4322 0.1973 ( 3736 PWs) bands (ev): -54.5519 -54.5519 -31.2475 -31.2475 -30.6111 -30.6111 -30.5652 -30.5652 -8.8803 -8.8803 -8.7272 -8.7272 -1.1791 -1.1791 -0.9646 -0.9646 0.1008 0.1008 0.4527 0.4527 0.4769 0.4769 1.3165 1.3165 4.1556 4.1556 4.5778 4.5778 4.8328 4.8328 5.9037 5.9037 k = 0.2433-0.4228 0.1973 ( 3734 PWs) bands (ev): -54.5521 -54.5521 -31.2467 -31.2467 -30.6101 -30.6101 -30.5647 -30.5647 -8.9126 -8.9126 -8.7358 -8.7358 -1.1503 -1.1503 -0.9608 -0.9608 0.1554 0.1554 0.4132 0.4132 0.4982 0.4982 1.3672 1.3672 4.1399 4.1399 4.5663 4.5663 4.8415 4.8415 5.8926 5.8926 k = 0.2379-0.4134 0.1973 ( 3730 PWs) bands (ev): -54.5523 -54.5523 -31.2459 -31.2459 -30.6090 -30.6090 -30.5641 -30.5641 -8.9467 -8.9467 -8.7449 -8.7449 -1.1164 -1.1164 -0.9561 -0.9561 0.2061 0.2061 0.3736 0.3736 0.5234 0.5234 1.4183 1.4183 4.1232 4.1232 4.5546 4.5546 4.8516 4.8516 5.8828 5.8828 k = 0.2324-0.4040 0.1973 ( 3726 PWs) bands (ev): -54.5526 -54.5526 -31.2451 -31.2451 -30.6078 -30.6078 -30.5636 -30.5636 -8.9825 -8.9825 -8.7544 -8.7544 -1.0776 -1.0776 -0.9503 -0.9503 0.2470 0.2470 0.3404 0.3404 0.5523 0.5523 1.4697 1.4697 4.1058 4.1058 4.5427 4.5427 4.8629 4.8629 5.8744 5.8744 k = 0.2270-0.3946 0.1973 ( 3732 PWs) bands (ev): -54.5528 -54.5528 -31.2442 -31.2442 -30.6065 -30.6065 -30.5631 -30.5631 -9.0198 -9.0198 -8.7644 -8.7644 -1.0342 -1.0342 -0.9433 -0.9433 0.2509 0.2509 0.3408 0.3408 0.5847 0.5847 1.5213 1.5213 4.0880 4.0880 4.5307 4.5307 4.8751 4.8751 5.8674 5.8674 k = 0.2216-0.3852 0.1973 ( 3736 PWs) bands (ev): -54.5531 -54.5531 -31.2433 -31.2433 -30.6051 -30.6051 -30.5626 -30.5626 -9.0585 -9.0585 -8.7747 -8.7747 -0.9867 -0.9867 -0.9350 -0.9350 0.2168 0.2168 0.3762 0.3762 0.6205 0.6205 1.5728 1.5728 4.0700 4.0700 4.5186 4.5186 4.8880 4.8880 5.8619 5.8619 k = 0.2162-0.3758 0.1973 ( 3734 PWs) bands (ev): -54.5533 -54.5533 -31.2423 -31.2423 -30.6037 -30.6037 -30.5621 -30.5621 -9.0985 -9.0985 -8.7854 -8.7854 -0.9368 -0.9368 -0.9237 -0.9237 0.1736 0.1736 0.4177 0.4177 0.6596 0.6596 1.6241 1.6241 4.0520 4.0520 4.5064 4.5064 4.9011 4.9011 5.8581 5.8581 k = 0.2108-0.3664 0.1973 ( 3736 PWs) bands (ev): -54.5536 -54.5536 -31.2412 -31.2412 -30.6021 -30.6021 -30.5616 -30.5616 -9.1396 -9.1396 -8.7965 -8.7965 -0.9155 -0.9155 -0.8790 -0.8790 0.1286 0.1286 0.4588 0.4588 0.7019 0.7019 1.6749 1.6749 4.0343 4.0343 4.4943 4.4943 4.9140 4.9140 5.8561 5.8561 k = 0.2054-0.3570 0.1973 ( 3738 PWs) bands (ev): -54.5539 -54.5539 -31.2402 -31.2402 -30.6005 -30.6005 -30.5611 -30.5611 -9.1817 -9.1817 -8.8079 -8.8079 -0.9025 -0.9025 -0.8219 -0.8219 0.0836 0.0836 0.4981 0.4981 0.7472 0.7472 1.7251 1.7251 4.0172 4.0172 4.4823 4.4823 4.9263 4.9263 5.8561 5.8561 k = 0.2000-0.3476 0.1973 ( 3734 PWs) bands (ev): -54.5542 -54.5542 -31.2390 -31.2390 -30.5988 -30.5988 -30.5606 -30.5606 -9.2246 -9.2246 -8.8197 -8.8197 -0.8882 -0.8882 -0.7629 -0.7629 0.0401 0.0401 0.5352 0.5352 0.7955 0.7955 1.7744 1.7744 4.0008 4.0008 4.4704 4.4704 4.9375 4.9375 5.8585 5.8585 k = 0.1946-0.3382 0.1973 ( 3740 PWs) bands (ev): -54.5545 -54.5545 -31.2379 -31.2379 -30.5971 -30.5971 -30.5601 -30.5601 -9.2681 -9.2681 -8.8316 -8.8316 -0.8721 -0.8721 -0.7038 -0.7038 -0.0003 -0.0003 0.5699 0.5699 0.8464 0.8464 1.8226 1.8226 3.9854 3.9854 4.4588 4.4588 4.9471 4.9471 5.8635 5.8635 k = 0.1892-0.3288 0.1973 ( 3736 PWs) bands (ev): -54.5548 -54.5548 -31.2367 -31.2367 -30.5953 -30.5953 -30.5595 -30.5595 -9.3122 -9.3122 -8.8439 -8.8439 -0.8542 -0.8542 -0.6471 -0.6471 -0.0353 -0.0353 0.6022 0.6022 0.9000 0.9000 1.8693 1.8693 3.9710 3.9710 4.4475 4.4475 4.9547 4.9547 5.8712 5.8712 k = 0.1838-0.3194 0.1973 ( 3736 PWs) bands (ev): -54.5552 -54.5552 -31.2355 -31.2355 -30.5934 -30.5934 -30.5590 -30.5590 -9.3567 -9.3567 -8.8563 -8.8563 -0.8345 -0.8345 -0.5965 -0.5965 -0.0613 -0.0613 0.6324 0.6324 0.9561 0.9561 1.9144 1.9144 3.9578 3.9578 4.4366 4.4366 4.9600 4.9600 5.8820 5.8820 k = 0.1784-0.3100 0.1973 ( 3732 PWs) bands (ev): -54.5555 -54.5555 -31.2342 -31.2342 -30.5915 -30.5915 -30.5585 -30.5585 -9.4015 -9.4015 -8.8689 -8.8689 -0.8129 -0.8129 -0.5573 -0.5573 -0.0733 -0.0733 0.6605 0.6605 1.0145 1.0145 1.9574 1.9574 3.9458 3.9458 4.4261 4.4261 4.9626 4.9626 5.8959 5.8959 k = 0.1730-0.3006 0.1973 ( 3734 PWs) bands (ev): -54.5558 -54.5558 -31.2330 -31.2330 -30.5896 -30.5896 -30.5580 -30.5580 -9.4463 -9.4463 -8.8816 -8.8816 -0.7894 -0.7894 -0.5351 -0.5351 -0.0659 -0.0659 0.6870 0.6870 1.0750 1.0750 1.9981 1.9981 3.9351 3.9351 4.4162 4.4162 4.9624 4.9624 5.9130 5.9130 k = 0.1676-0.2912 0.1973 ( 3734 PWs) bands (ev): -54.5562 -54.5562 -31.2317 -31.2317 -30.5876 -30.5876 -30.5574 -30.5574 -9.4911 -9.4911 -8.8944 -8.8944 -0.7639 -0.7639 -0.5324 -0.5324 -0.0370 -0.0370 0.7123 0.7123 1.1376 1.1376 2.0362 2.0362 3.9257 3.9257 4.4068 4.4068 4.9592 4.9592 5.9332 5.9332 k = 0.1622-0.2819 0.1973 ( 3736 PWs) bands (ev): -54.5565 -54.5565 -31.2305 -31.2305 -30.5857 -30.5857 -30.5569 -30.5569 -9.5358 -9.5358 -8.9073 -8.9073 -0.7364 -0.7364 -0.5470 -0.5470 0.0105 0.0105 0.7371 0.7371 1.2020 1.2020 2.0714 2.0714 3.9175 3.9175 4.3980 4.3980 4.9531 4.9531 5.9565 5.9565 k = 0.1568-0.2725 0.1973 ( 3742 PWs) bands (ev): -54.5569 -54.5569 -31.2292 -31.2292 -30.5837 -30.5837 -30.5563 -30.5563 -9.5801 -9.5801 -8.9202 -8.9202 -0.7071 -0.7071 -0.5739 -0.5739 0.0707 0.0707 0.7625 0.7625 1.2682 1.2682 2.1033 2.1033 3.9105 3.9105 4.3897 4.3897 4.9440 4.9440 5.9825 5.9825 k = 0.1514-0.2631 0.1973 ( 3740 PWs) bands (ev): -54.5572 -54.5572 -31.2279 -31.2279 -30.5817 -30.5817 -30.5557 -30.5557 -9.6241 -9.6241 -8.9331 -8.9331 -0.6763 -0.6763 -0.6079 -0.6079 0.1377 0.1377 0.7896 0.7896 1.3359 1.3359 2.1317 2.1317 3.9046 3.9046 4.3817 4.3817 4.9321 4.9321 6.0111 6.0111 k = 0.1460-0.2537 0.1973 ( 3738 PWs) bands (ev): -54.5576 -54.5576 -31.2266 -31.2266 -30.5798 -30.5798 -30.5550 -30.5550 -9.6675 -9.6675 -8.9460 -8.9460 -0.6557 -0.6557 -0.6346 -0.6346 0.2068 0.2068 0.8203 0.8203 1.4050 1.4050 2.1563 2.1563 3.8997 3.8997 4.3740 4.3740 4.9176 4.9176 6.0419 6.0419 k = 0.1405-0.2443 0.1973 ( 3740 PWs) bands (ev): -54.5579 -54.5579 -31.2254 -31.2254 -30.5779 -30.5779 -30.5543 -30.5543 -9.7103 -9.7103 -8.9588 -8.9588 -0.6919 -0.6919 -0.6049 -0.6049 0.2739 0.2739 0.8567 0.8567 1.4753 1.4753 2.1769 2.1769 3.8957 3.8957 4.3662 4.3662 4.9007 4.9007 6.0745 6.0745 k = 0.1351-0.2349 0.1973 ( 3744 PWs) bands (ev): -54.5583 -54.5583 -31.2241 -31.2241 -30.5761 -30.5761 -30.5536 -30.5536 -9.7523 -9.7523 -8.9714 -8.9714 -0.7347 -0.7347 -0.5681 -0.5681 0.3352 0.3352 0.9013 0.9013 1.5467 1.5467 2.1934 2.1934 3.8925 3.8925 4.3582 4.3582 4.8815 4.8815 6.1086 6.1086 k = 0.1297-0.2255 0.1973 ( 3750 PWs) bands (ev): -54.5586 -54.5586 -31.2229 -31.2229 -30.5743 -30.5743 -30.5528 -30.5528 -9.7934 -9.7934 -8.9839 -8.9839 -0.7783 -0.7783 -0.5292 -0.5292 0.3880 0.3880 0.9563 0.9563 1.6190 1.6190 2.2055 2.2055 3.8900 3.8900 4.3494 4.3494 4.8602 4.8602 6.1334 6.1334 k = 0.1243-0.2161 0.1973 ( 3760 PWs) bands (ev): -54.5590 -54.5590 -31.2217 -31.2217 -30.5727 -30.5727 -30.5519 -30.5519 -9.8336 -9.8336 -8.9962 -8.9962 -0.8219 -0.8219 -0.4884 -0.4884 0.4306 0.4306 1.0228 1.0228 1.6918 1.6918 2.2134 2.2134 3.8879 3.8879 4.3396 4.3396 4.8371 4.8371 6.1101 6.1101 k = 0.1189-0.2067 0.1973 ( 3760 PWs) bands (ev): -54.5593 -54.5593 -31.2205 -31.2205 -30.5711 -30.5711 -30.5510 -30.5510 -9.8727 -9.8727 -9.0083 -9.0083 -0.8651 -0.8651 -0.4458 -0.4458 0.4628 0.4628 1.1005 1.1005 1.7649 1.7649 2.2171 2.2171 3.8863 3.8863 4.3282 4.3282 4.8123 4.8123 6.0919 6.0919 k = 0.1135-0.1973 0.1973 ( 3762 PWs) bands (ev): -54.5596 -54.5596 -31.2193 -31.2193 -30.5697 -30.5697 -30.5499 -30.5499 -9.9107 -9.9107 -9.0201 -9.0201 -0.9075 -0.9075 -0.4016 -0.4016 0.4858 0.4858 1.1881 1.1881 1.8379 1.8379 2.2170 2.2170 3.8849 3.8849 4.3148 4.3148 4.7860 4.7860 6.0802 6.0802 k = 0.1081-0.1879 0.1973 ( 3766 PWs) bands (ev): -54.5600 -54.5600 -31.2182 -31.2182 -30.5685 -30.5685 -30.5487 -30.5487 -9.9475 -9.9475 -9.0316 -9.0316 -0.9488 -0.9488 -0.3559 -0.3559 0.5014 0.5014 1.2837 1.2837 1.9100 1.9100 2.2137 2.2137 3.8836 3.8836 4.2990 4.2990 4.7582 4.7582 6.0752 6.0752 k = 0.1027-0.1785 0.1973 ( 3764 PWs) bands (ev): -54.5603 -54.5603 -31.2171 -31.2171 -30.5673 -30.5673 -30.5474 -30.5474 -9.9830 -9.9830 -9.0427 -9.0427 -0.9890 -0.9890 -0.3088 -0.3088 0.5111 0.5111 1.3855 1.3855 1.9794 1.9794 2.2090 2.2090 3.8822 3.8822 4.2805 4.2805 4.7292 4.7292 6.0772 6.0772 k = 0.0973-0.1691 0.1973 ( 3762 PWs) bands (ev): -54.5606 -54.5606 -31.2160 -31.2160 -30.5663 -30.5663 -30.5461 -30.5461 -10.0170 -10.0170 -9.0535 -9.0535 -1.0277 -1.0277 -0.2604 -0.2604 0.5163 0.5163 1.4918 1.4918 2.0416 2.0416 2.2076 2.2076 3.8807 3.8807 4.2590 4.2590 4.6991 4.6991 6.0863 6.0863 k = 0.0919-0.1597 0.1973 ( 3756 PWs) bands (ev): -54.5609 -54.5609 -31.2150 -31.2150 -30.5654 -30.5654 -30.5447 -30.5447 -10.0496 -10.0496 -9.0639 -9.0639 -1.0649 -1.0649 -0.2109 -0.2109 0.5182 0.5182 1.6014 1.6014 2.0841 2.0841 2.2220 2.2220 3.8788 3.8788 4.2344 4.2344 4.6678 4.6678 6.1024 6.1024 k = 0.0865-0.1503 0.1973 ( 3760 PWs) bands (ev): -54.5612 -54.5612 -31.2140 -31.2140 -30.5647 -30.5647 -30.5432 -30.5432 -10.0808 -10.0808 -9.0739 -9.0739 -1.1005 -1.1005 -0.1604 -0.1604 0.5177 0.5177 1.7130 1.7130 2.0942 2.0942 2.2652 2.2652 3.8764 3.8764 4.2067 4.2067 4.6356 4.6356 6.1252 6.1252 k = 0.0811-0.1409 0.1973 ( 3760 PWs) bands (ev): -54.5614 -54.5614 -31.2130 -31.2130 -30.5640 -30.5640 -30.5418 -30.5418 -10.1103 -10.1103 -9.0834 -9.0834 -1.1344 -1.1344 -0.1092 -0.1092 0.5153 0.5153 1.8256 1.8256 2.0824 2.0824 2.3271 2.3271 3.8733 3.8733 4.1759 4.1759 4.6026 4.6026 6.1542 6.1542 k = 0.0757-0.1315 0.1973 ( 3758 PWs) bands (ev): -54.5617 -54.5617 -31.2122 -31.2122 -30.5635 -30.5635 -30.5403 -30.5403 -10.1382 -10.1382 -9.0924 -9.0924 -1.1664 -1.1664 -0.0575 -0.0575 0.5116 0.5116 1.9365 1.9365 2.0628 2.0628 2.3957 2.3957 3.8693 3.8693 4.1423 4.1423 4.5688 4.5688 6.1889 6.1889 k = 0.0703-0.1221 0.1973 ( 3754 PWs) bands (ev): -54.5619 -54.5619 -31.2113 -31.2113 -30.5630 -30.5630 -30.5389 -30.5389 -10.1643 -10.1643 -9.1010 -9.1010 -1.1965 -1.1965 -0.0056 -0.0056 0.5071 0.5071 2.0117 2.0117 2.0736 2.0736 2.4665 2.4665 3.8641 3.8641 4.1059 4.1059 4.5345 4.5345 6.2285 6.2285 k = 0.0649-0.1127 0.1973 ( 3748 PWs) bands (ev): -54.5622 -54.5622 -31.2105 -31.2105 -30.5625 -30.5625 -30.5374 -30.5374 -10.1888 -10.1888 -9.1090 -9.1090 -1.2246 -1.2246 0.0463 0.0463 0.5019 0.5019 1.9922 1.9922 2.1751 2.1751 2.5378 2.5378 3.8575 3.8575 4.0672 4.0672 4.4998 4.4998 6.2721 6.2721 k = 0.0595-0.1033 0.1973 ( 3752 PWs) bands (ev): -54.5624 -54.5624 -31.2098 -31.2098 -30.5622 -30.5622 -30.5361 -30.5361 -10.2114 -10.2114 -9.1164 -9.1164 -1.2508 -1.2508 0.0978 0.0978 0.4965 0.4965 1.9599 1.9599 2.2860 2.2860 2.6089 2.6089 3.8490 3.8490 4.0263 4.0263 4.4651 4.4651 6.3188 6.3188 k = 0.0541-0.0940 0.1973 ( 3758 PWs) bands (ev): -54.5626 -54.5626 -31.2091 -31.2091 -30.5619 -30.5619 -30.5349 -30.5349 -10.2323 -10.2323 -9.1233 -9.1233 -1.2748 -1.2748 0.1485 0.1485 0.4909 0.4909 1.9249 1.9249 2.3963 2.3963 2.6793 2.6793 3.8382 3.8382 3.9837 3.9837 4.4307 4.4307 6.3676 6.3676 k = 0.0487-0.0846 0.1973 ( 3760 PWs) bands (ev): -54.5628 -54.5628 -31.2085 -31.2085 -30.5617 -30.5617 -30.5337 -30.5337 -10.2512 -10.2512 -9.1295 -9.1295 -1.2966 -1.2966 0.1979 0.1979 0.4855 0.4855 1.8888 1.8888 2.5046 2.5046 2.7486 2.7486 3.8247 3.8247 3.9397 3.9397 4.3970 4.3970 6.4173 6.4173 k = 0.0432-0.0752 0.1973 ( 3760 PWs) bands (ev): -54.5629 -54.5629 -31.2080 -31.2080 -30.5615 -30.5615 -30.5326 -30.5326 -10.2683 -10.2683 -9.1352 -9.1352 -1.3163 -1.3163 0.2454 0.2454 0.4803 0.4803 1.8526 1.8526 2.6101 2.6101 2.8164 2.8164 3.8079 3.8079 3.8946 3.8946 4.3647 4.3647 6.4667 6.4667 k = 0.0378-0.0658 0.1973 ( 3760 PWs) bands (ev): -54.5631 -54.5631 -31.2075 -31.2075 -30.5613 -30.5613 -30.5316 -30.5316 -10.2834 -10.2834 -9.1402 -9.1402 -1.3338 -1.3338 0.2904 0.2904 0.4755 0.4755 1.8171 1.8171 2.7118 2.7118 2.8826 2.8826 3.7874 3.7874 3.8490 3.8490 4.3344 4.3344 6.5146 6.5146 k = 0.0324-0.0564 0.1973 ( 3758 PWs) bands (ev): -54.5632 -54.5632 -31.2071 -31.2071 -30.5611 -30.5611 -30.5308 -30.5308 -10.2965 -10.2965 -9.1446 -9.1446 -1.3490 -1.3490 0.3321 0.3321 0.4713 0.4713 1.7833 1.7833 2.8087 2.8087 2.9467 2.9467 3.7625 3.7625 3.8034 3.8034 4.3068 4.3068 6.5596 6.5596 k = 0.0270-0.0470 0.1973 ( 3758 PWs) bands (ev): -54.5633 -54.5633 -31.2067 -31.2067 -30.5610 -30.5610 -30.5300 -30.5300 -10.3077 -10.3077 -9.1483 -9.1483 -1.3619 -1.3619 0.3695 0.3695 0.4679 0.4679 1.7522 1.7522 2.8992 2.8992 3.0085 3.0085 3.7335 3.7335 3.7587 3.7587 4.2825 4.2825 6.6001 6.6001 k = 0.0216-0.0376 0.1973 ( 3754 PWs) bands (ev): -54.5634 -54.5634 -31.2064 -31.2064 -30.5609 -30.5609 -30.5294 -30.5294 -10.3169 -10.3169 -9.1514 -9.1514 -1.3725 -1.3725 0.4014 0.4014 0.4655 0.4655 1.7247 1.7247 2.9811 2.9811 3.0674 3.0674 3.7008 3.7008 3.7159 3.7159 4.2622 4.2622 6.6339 6.6339 k = 0.0162-0.0282 0.1973 ( 3754 PWs) bands (ev): -54.5635 -54.5635 -31.2062 -31.2062 -30.5608 -30.5608 -30.5289 -30.5289 -10.3240 -10.3240 -9.1538 -9.1538 -1.3807 -1.3807 0.4263 0.4263 0.4648 0.4648 1.7018 1.7018 3.0507 3.0507 3.1230 3.1230 3.6667 3.6667 3.6761 3.6761 4.2461 4.2461 6.6576 6.6576 k = 0.0108-0.0188 0.1973 ( 3754 PWs) bands (ev): -54.5635 -54.5635 -31.2060 -31.2060 -30.5608 -30.5608 -30.5285 -30.5285 -10.3291 -10.3291 -9.1555 -9.1555 -1.3866 -1.3866 0.4417 0.4417 0.4675 0.4675 1.6847 1.6847 3.1039 3.1039 3.1728 3.1728 3.6351 3.6351 3.6419 3.6419 4.2346 4.2346 6.6696 6.6696 k = 0.0054-0.0094 0.1973 ( 3754 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5607 -30.5607 -30.5283 -30.5283 -10.3322 -10.3322 -9.1565 -9.1565 -1.3902 -1.3902 0.4476 0.4476 0.4729 0.4729 1.6740 1.6740 3.1372 3.1372 3.2098 3.2098 3.6104 3.6104 3.6186 3.6186 4.2277 4.2277 6.6747 6.6747 k = 0.0000 0.0000 0.1973 ( 3758 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5607 -30.5607 -30.5283 -30.5283 -10.3332 -10.3332 -9.1569 -9.1569 -1.3914 -1.3914 0.4487 0.4487 0.4755 0.4755 1.6704 1.6704 3.1487 3.1487 3.2239 3.2239 3.6005 3.6005 3.6104 3.6104 4.2254 4.2254 6.6761 6.6761 k = 0.0000 0.0000 0.1973 ( 3758 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5607 -30.5607 -30.5283 -30.5283 -10.3332 -10.3332 -9.1569 -9.1569 -1.3914 -1.3914 0.4487 0.4487 0.4755 0.4755 1.6704 1.6704 3.1487 3.1487 3.2239 3.2239 3.6005 3.6005 3.6104 3.6104 4.2254 4.2254 6.6761 6.6761 k = 0.0094 0.0054 0.1973 ( 3755 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5607 -30.5607 -30.5283 -30.5283 -10.3322 -10.3322 -9.1565 -9.1565 -1.3902 -1.3902 0.4459 0.4459 0.4746 0.4746 1.6739 1.6739 3.1363 3.1363 3.2112 3.2112 3.6088 3.6088 3.6197 3.6197 4.2278 4.2278 6.6721 6.6721 k = 0.0187 0.0108 0.1973 ( 3754 PWs) bands (ev): -54.5635 -54.5635 -31.2060 -31.2060 -30.5608 -30.5608 -30.5285 -30.5285 -10.3292 -10.3292 -9.1555 -9.1555 -1.3867 -1.3867 0.4362 0.4362 0.4733 0.4733 1.6843 1.6843 3.1003 3.1003 3.1777 3.1777 3.6299 3.6299 3.6458 3.6458 4.2348 4.2348 6.6599 6.6599 k = 0.0281 0.0161 0.1973 ( 3753 PWs) bands (ev): -54.5635 -54.5635 -31.2062 -31.2062 -30.5608 -30.5608 -30.5289 -30.5289 -10.3241 -10.3241 -9.1538 -9.1538 -1.3809 -1.3809 0.4183 0.4183 0.4733 0.4733 1.7011 1.7011 3.0439 3.0439 3.1325 3.1325 3.6569 3.6569 3.6837 3.6837 4.2466 4.2466 6.6391 6.6391 k = 0.0374 0.0215 0.1973 ( 3749 PWs) bands (ev): -54.5634 -54.5634 -31.2064 -31.2064 -30.5609 -30.5609 -30.5293 -30.5293 -10.3171 -10.3171 -9.1514 -9.1514 -1.3727 -1.3727 0.3929 0.3929 0.4748 0.4748 1.7234 1.7234 2.9713 2.9713 3.0816 3.0816 3.6845 3.6845 3.7285 3.7285 4.2629 4.2629 6.6104 6.6104 k = 0.0468 0.0269 0.1973 ( 3748 PWs) bands (ev): -54.5633 -54.5633 -31.2067 -31.2067 -30.5610 -30.5610 -30.5299 -30.5299 -10.3080 -10.3080 -9.1484 -9.1484 -1.3623 -1.3623 0.3611 0.3611 0.4773 0.4773 1.7503 1.7503 2.8864 2.8864 3.0278 3.0278 3.7094 3.7094 3.7775 3.7775 4.2835 4.2835 6.5745 6.5745 k = 0.0561 0.0323 0.1973 ( 3750 PWs) bands (ev): -54.5632 -54.5632 -31.2070 -31.2070 -30.5612 -30.5612 -30.5306 -30.5306 -10.2970 -10.2970 -9.1447 -9.1447 -1.3496 -1.3496 0.3241 0.3241 0.4808 0.4808 1.7809 1.7809 2.7923 2.7923 2.9724 2.9724 3.7299 3.7299 3.8288 3.8288 4.3078 4.3078 6.5326 6.5326 k = 0.0655 0.0377 0.1973 ( 3746 PWs) bands (ev): -54.5631 -54.5631 -31.2074 -31.2074 -30.5613 -30.5613 -30.5314 -30.5314 -10.2840 -10.2840 -9.1403 -9.1403 -1.3346 -1.3346 0.2829 0.2829 0.4850 0.4850 1.8140 1.8140 2.6912 2.6912 2.9161 2.9161 3.7456 3.7456 3.8812 3.8812 4.3352 4.3352 6.4859 6.4859 k = 0.0748 0.0431 0.1973 ( 3743 PWs) bands (ev): -54.5629 -54.5629 -31.2079 -31.2079 -30.5615 -30.5615 -30.5323 -30.5323 -10.2691 -10.2691 -9.1353 -9.1353 -1.3174 -1.3174 0.2382 0.2382 0.4899 0.4899 1.8487 1.8487 2.5844 2.5844 2.8594 2.8594 3.7565 3.7565 3.9339 3.9339 4.3650 4.3650 6.4355 6.4355 k = 0.0842 0.0484 0.1973 ( 3741 PWs) bands (ev): -54.5628 -54.5628 -31.2084 -31.2084 -30.5618 -30.5618 -30.5334 -30.5334 -10.2523 -10.2523 -9.1297 -9.1297 -1.2980 -1.2980 0.1909 0.1909 0.4953 0.4953 1.8842 1.8842 2.4729 2.4729 2.8026 2.8026 3.7630 3.7630 3.9863 3.9863 4.3964 4.3964 6.3827 6.3827 k = 0.0936 0.0538 0.1973 ( 3742 PWs) bands (ev): -54.5626 -54.5626 -31.2090 -31.2090 -30.5621 -30.5621 -30.5345 -30.5345 -10.2336 -10.2336 -9.1235 -9.1235 -1.2765 -1.2765 0.1415 0.1415 0.5012 0.5012 1.9194 1.9194 2.3577 2.3577 2.7461 2.7461 3.7657 3.7657 4.0380 4.0380 4.4288 4.4288 6.3285 6.3285 k = 0.1029 0.0592 0.1973 ( 3744 PWs) bands (ev): -54.5624 -54.5624 -31.2097 -31.2097 -30.5624 -30.5624 -30.5357 -30.5357 -10.2131 -10.2131 -9.1167 -9.1167 -1.2528 -1.2528 0.0907 0.0907 0.5076 0.5076 1.9533 1.9533 2.2398 2.2398 2.6902 2.6902 3.7649 3.7649 4.0886 4.0886 4.4616 4.4616 6.2739 6.2739 k = 0.1123 0.0646 0.1973 ( 3751 PWs) bands (ev): -54.5622 -54.5622 -31.2104 -31.2104 -30.5628 -30.5628 -30.5369 -30.5369 -10.1908 -10.1908 -9.1093 -9.1093 -1.2272 -1.2272 0.0389 0.0389 0.5143 0.5143 1.9833 1.9833 2.1217 2.1217 2.6351 2.6351 3.7612 3.7612 4.1378 4.1378 4.4944 4.4944 6.2200 6.2200 k = 0.1216 0.0700 0.1973 ( 3748 PWs) bands (ev): -54.5620 -54.5620 -31.2112 -31.2112 -30.5633 -30.5633 -30.5382 -30.5382 -10.1667 -10.1667 -9.1014 -9.1014 -1.1995 -1.1995 -0.0135 -0.0135 0.5214 0.5214 1.9719 1.9719 2.0407 2.0407 2.5810 2.5810 3.7548 3.7548 4.1854 4.1854 4.5267 4.5267 6.1677 6.1677 k = 0.1310 0.0754 0.1973 ( 3748 PWs) bands (ev): -54.5617 -54.5617 -31.2120 -31.2120 -30.5638 -30.5638 -30.5395 -30.5395 -10.1408 -10.1408 -9.0929 -9.0929 -1.1699 -1.1699 -0.0662 -0.0662 0.5286 0.5286 1.8596 1.8596 2.0562 2.0562 2.5280 2.5280 3.7462 3.7462 4.2311 4.2311 4.5584 4.5584 6.1179 6.1179 k = 0.1403 0.0807 0.1973 ( 3753 PWs) bands (ev): -54.5615 -54.5615 -31.2129 -31.2129 -30.5645 -30.5645 -30.5409 -30.5409 -10.1134 -10.1134 -9.0839 -9.0839 -1.1386 -1.1386 -0.1189 -0.1189 0.5360 0.5360 1.7344 1.7344 2.0802 2.0802 2.4764 2.4764 3.7355 3.7355 4.2749 4.2749 4.5892 4.5892 6.0716 6.0716 k = 0.1497 0.0861 0.1973 ( 3764 PWs) bands (ev): -54.5612 -54.5612 -31.2139 -31.2139 -30.5653 -30.5653 -30.5423 -30.5423 -10.0843 -10.0843 -9.0745 -9.0745 -1.1055 -1.1055 -0.1713 -0.1713 0.5434 0.5434 1.6069 1.6069 2.1020 2.1020 2.4263 2.4263 3.7229 3.7229 4.3164 4.3164 4.6189 4.6189 6.0295 6.0295 k = 0.1591 0.0915 0.1973 ( 3759 PWs) bands (ev): -54.5609 -54.5609 -31.2148 -31.2148 -30.5661 -30.5661 -30.5435 -30.5435 -10.0536 -10.0536 -9.0646 -9.0646 -1.0709 -1.0709 -0.2232 -0.2232 0.5508 0.5508 1.4784 1.4784 2.1202 2.1202 2.3779 2.3779 3.7086 3.7086 4.3556 4.3556 4.6474 4.6474 5.9925 5.9925 k = 0.1684 0.0969 0.1973 ( 3754 PWs) bands (ev): -54.5606 -54.5606 -31.2158 -31.2158 -30.5671 -30.5671 -30.5447 -30.5447 -10.0215 -10.0215 -9.0542 -9.0542 -1.0348 -1.0348 -0.2744 -0.2744 0.5580 0.5580 1.3497 1.3497 2.1340 2.1340 2.3314 2.3314 3.6927 3.6927 4.3923 4.3923 4.6746 4.6746 5.9610 5.9610 k = 0.1778 0.1023 0.1973 ( 3752 PWs) bands (ev): -54.5603 -54.5603 -31.2169 -31.2169 -30.5682 -30.5682 -30.5459 -30.5459 -9.9880 -9.9880 -9.0435 -9.0435 -0.9975 -0.9975 -0.3247 -0.3247 0.5650 0.5650 1.2211 1.2211 2.1429 2.1429 2.2873 2.2873 3.6754 3.6754 4.4265 4.4265 4.7004 4.7004 5.9358 5.9358 k = 0.1871 0.1077 0.1973 ( 3750 PWs) bands (ev): -54.5600 -54.5600 -31.2180 -31.2180 -30.5695 -30.5695 -30.5469 -30.5469 -9.9531 -9.9531 -9.0324 -9.0324 -0.9593 -0.9593 -0.3740 -0.3740 0.5716 0.5716 1.0932 1.0932 2.1461 2.1461 2.2461 2.2461 3.6569 3.6569 4.4580 4.4580 4.7247 4.7247 5.9174 5.9174 k = 0.1965 0.1130 0.1973 ( 3748 PWs) bands (ev): -54.5597 -54.5597 -31.2191 -31.2191 -30.5709 -30.5709 -30.5479 -30.5479 -9.9169 -9.9169 -9.0210 -9.0210 -0.9204 -0.9204 -0.4218 -0.4218 0.5778 0.5778 0.9664 0.9664 2.1421 2.1421 2.2092 2.2092 3.6374 3.6374 4.4868 4.4868 4.7474 4.7474 5.9059 5.9059 k = 0.2058 0.1184 0.1973 ( 3746 PWs) bands (ev): -54.5594 -54.5594 -31.2202 -31.2202 -30.5725 -30.5725 -30.5488 -30.5488 -9.8796 -9.8796 -9.0093 -9.0093 -0.8816 -0.8816 -0.4680 -0.4680 0.5834 0.5834 0.8413 0.8413 2.1280 2.1280 2.1794 2.1794 3.6170 3.6170 4.5130 4.5130 4.7685 4.7685 5.9017 5.9017 k = 0.2152 0.1238 0.1973 ( 3748 PWs) bands (ev): -54.5591 -54.5591 -31.2214 -31.2214 -30.5742 -30.5742 -30.5495 -30.5495 -9.8412 -9.8412 -8.9973 -8.9973 -0.8436 -0.8436 -0.5119 -0.5119 0.5882 0.5882 0.7184 0.7184 2.1034 2.1034 2.1572 2.1572 3.5960 3.5960 4.5365 4.5365 4.7881 4.7881 5.9047 5.9047 k = 0.2245 0.1292 0.1973 ( 3741 PWs) bands (ev): -54.5587 -54.5587 -31.2226 -31.2226 -30.5759 -30.5759 -30.5502 -30.5502 -9.8019 -9.8019 -8.9852 -8.9852 -0.8083 -0.8083 -0.5521 -0.5521 0.5893 0.5893 0.6015 0.6015 2.0736 2.0736 2.1373 2.1373 3.5745 3.5745 4.5574 4.5574 4.8063 4.8063 5.9148 5.9148 k = 0.2339 0.1346 0.1973 ( 3735 PWs) bands (ev): -54.5584 -54.5584 -31.2238 -31.2238 -30.5778 -30.5778 -30.5508 -30.5508 -9.7616 -9.7616 -8.9728 -8.9728 -0.7795 -0.7795 -0.5854 -0.5854 0.4813 0.4813 0.5965 0.5965 2.0432 2.0432 2.1154 2.1154 3.5529 3.5529 4.5757 4.5757 4.8232 4.8232 5.9317 5.9317 k = 0.2433 0.1400 0.1973 ( 3739 PWs) bands (ev): -54.5581 -54.5581 -31.2251 -31.2251 -30.5798 -30.5798 -30.5513 -30.5513 -9.7206 -9.7206 -8.9602 -8.9602 -0.7651 -0.7651 -0.6048 -0.6048 0.3698 0.3698 0.5990 0.5990 2.0137 2.0137 2.0903 2.0903 3.5313 3.5313 4.5916 4.5916 4.8388 4.8388 5.9551 5.9551 k = 0.2526 0.1453 0.1973 ( 3735 PWs) bands (ev): -54.5577 -54.5577 -31.2263 -31.2263 -30.5818 -30.5818 -30.5517 -30.5517 -9.6789 -9.6789 -8.9476 -8.9476 -0.7732 -0.7732 -0.6034 -0.6034 0.2642 0.2642 0.6006 0.6006 1.9857 1.9857 2.0615 2.0615 3.5099 3.5099 4.6051 4.6051 4.8534 4.8534 5.9845 5.9845 k = 0.2620 0.1507 0.1973 ( 3734 PWs) bands (ev): -54.5574 -54.5574 -31.2276 -31.2276 -30.5839 -30.5839 -30.5521 -30.5521 -9.6367 -9.6367 -8.9349 -8.9349 -0.8002 -0.8002 -0.5867 -0.5867 0.1667 0.1667 0.6013 0.6013 1.9592 1.9592 2.0296 2.0296 3.4889 3.4889 4.6165 4.6165 4.8670 4.8670 6.0193 6.0193 k = 0.2713 0.1561 0.1973 ( 3739 PWs) bands (ev): -54.5571 -54.5571 -31.2289 -31.2289 -30.5861 -30.5861 -30.5525 -30.5525 -9.5941 -9.5941 -8.9221 -8.9221 -0.8374 -0.8374 -0.5662 -0.5662 0.0802 0.0802 0.6010 0.6010 1.9335 1.9335 1.9954 1.9954 3.4684 3.4684 4.6258 4.6258 4.8799 4.8799 6.0590 6.0590 k = 0.2807 0.1615 0.1973 ( 3730 PWs) bands (ev): -54.5567 -54.5567 -31.2301 -31.2301 -30.5881 -30.5881 -30.5527 -30.5527 -9.5512 -9.5512 -8.9093 -8.9093 -0.8802 -0.8802 -0.5502 -0.5502 0.0084 0.0084 0.5997 0.5997 1.9071 1.9071 1.9610 1.9610 3.4485 3.4485 4.6333 4.6333 4.8921 4.8921 6.1030 6.1030 k = 0.2900 0.1669 0.1973 ( 3732 PWs) bands (ev): -54.5564 -54.5564 -31.2314 -31.2314 -30.5903 -30.5903 -30.5530 -30.5530 -9.5083 -9.5083 -8.8966 -8.8966 -0.9269 -0.9269 -0.5448 -0.5448 -0.0440 -0.0440 0.5974 0.5974 1.8770 1.8770 1.9299 1.9299 3.4294 3.4294 4.6392 4.6392 4.9036 4.9036 6.1506 6.1506 k = 0.2994 0.1723 0.1973 ( 3733 PWs) bands (ev): -54.5561 -54.5561 -31.2327 -31.2327 -30.5924 -30.5924 -30.5532 -30.5532 -9.4654 -9.4654 -8.8839 -8.8839 -0.9775 -0.9775 -0.5538 -0.5538 -0.0736 -0.0736 0.5942 0.5942 1.8403 1.8403 1.9053 1.9053 3.4109 3.4109 4.6435 4.6435 4.9145 4.9145 6.2014 6.2014 k = 0.3087 0.1776 0.1973 ( 3735 PWs) bands (ev): -54.5557 -54.5557 -31.2339 -31.2339 -30.5945 -30.5945 -30.5534 -30.5534 -9.4227 -9.4227 -8.8713 -8.8713 -1.0319 -1.0319 -0.5764 -0.5764 -0.0809 -0.0809 0.5902 0.5902 1.7981 1.7981 1.8868 1.8868 3.3933 3.3933 4.6465 4.6465 4.9249 4.9249 6.2546 6.2546 k = 0.3181 0.1830 0.1973 ( 3741 PWs) bands (ev): -54.5554 -54.5554 -31.2352 -31.2352 -30.5966 -30.5966 -30.5536 -30.5536 -9.3804 -9.3804 -8.8588 -8.8588 -1.0904 -1.0904 -0.6082 -0.6082 -0.0705 -0.0705 0.5854 0.5854 1.7528 1.7528 1.8723 1.8723 3.3763 3.3763 4.6484 4.6484 4.9347 4.9347 6.3098 6.3098 k = 0.3275 0.1884 0.1973 ( 3736 PWs) bands (ev): -54.5551 -54.5551 -31.2364 -31.2364 -30.5986 -30.5986 -30.5537 -30.5537 -9.3387 -9.3387 -8.8465 -8.8465 -1.1525 -1.1525 -0.6436 -0.6436 -0.0482 -0.0482 0.5798 0.5798 1.7059 1.7059 1.8606 1.8606 3.3601 3.3601 4.6493 4.6493 4.9440 4.9440 6.3665 6.3665 k = 0.3368 0.1938 0.1973 ( 3732 PWs) bands (ev): -54.5548 -54.5548 -31.2375 -31.2375 -30.6005 -30.6005 -30.5538 -30.5538 -9.2978 -9.2978 -8.8344 -8.8344 -1.2179 -1.2179 -0.6785 -0.6785 -0.0188 -0.0188 0.5737 0.5737 1.6586 1.6586 1.8512 1.8512 3.3447 3.3447 4.6494 4.6494 4.9526 4.9526 6.4239 6.4239 k = 0.3462 0.1992 0.1973 ( 3732 PWs) bands (ev): -54.5545 -54.5545 -31.2386 -31.2386 -30.6024 -30.6024 -30.5539 -30.5539 -9.2578 -9.2578 -8.8224 -8.8224 -1.2855 -1.2855 -0.7107 -0.7107 0.0145 0.0145 0.5671 0.5671 1.6117 1.6117 1.8437 1.8437 3.3300 3.3300 4.6488 4.6488 4.9607 4.9607 6.4817 6.4817 k = 0.3555 0.2046 0.1973 ( 3736 PWs) bands (ev): -54.5543 -54.5543 -31.2398 -31.2398 -30.6042 -30.6042 -30.5540 -30.5540 -9.2191 -9.2191 -8.8108 -8.8108 -1.3542 -1.3542 -0.7394 -0.7394 0.0495 0.0495 0.5601 0.5601 1.5658 1.5658 1.8378 1.8378 3.3159 3.3159 4.6477 4.6477 4.9681 4.9681 6.5391 6.5391 k = 0.3649 0.2099 0.1973 ( 3731 PWs) bands (ev): -54.5540 -54.5540 -31.2408 -31.2408 -30.6059 -30.6059 -30.5540 -30.5540 -9.1817 -9.1817 -8.7993 -8.7993 -1.4230 -1.4230 -0.7642 -0.7642 0.0847 0.0847 0.5529 0.5529 1.5215 1.5215 1.8332 1.8332 3.3025 3.3025 4.6462 4.6462 4.9749 4.9749 6.5947 6.5947 k = 0.3742 0.2153 0.1973 ( 3725 PWs) bands (ev): -54.5538 -54.5538 -31.2418 -31.2418 -30.6076 -30.6076 -30.5541 -30.5541 -9.1459 -9.1459 -8.7882 -8.7882 -1.4908 -1.4908 -0.7854 -0.7854 0.1190 0.1190 0.5456 0.5456 1.4795 1.4795 1.8297 1.8297 3.2898 3.2898 4.6443 4.6443 4.9811 4.9811 6.6183 6.6183 k = 0.3836 0.2207 0.1973 ( 3721 PWs) bands (ev): -54.5535 -54.5535 -31.2427 -31.2427 -30.6091 -30.6091 -30.5541 -30.5541 -9.1119 -9.1119 -8.7773 -8.7773 -1.5567 -1.5567 -0.8033 -0.8033 0.1515 0.1515 0.5383 0.5383 1.4401 1.4401 1.8273 1.8273 3.2778 3.2778 4.6423 4.6423 4.9866 4.9866 6.6281 6.6281 k = 0.3929 0.2261 0.1973 ( 3721 PWs) bands (ev): -54.5533 -54.5533 -31.2436 -31.2436 -30.6106 -30.6106 -30.5542 -30.5542 -9.0800 -9.0800 -8.7668 -8.7668 -1.6199 -1.6199 -0.8183 -0.8183 0.1818 0.1818 0.5311 0.5311 1.4039 1.4039 1.8256 1.8256 3.2665 3.2665 4.6402 4.6402 4.9914 4.9914 6.6371 6.6371 k = 0.4023 0.2315 0.1973 ( 3716 PWs) bands (ev): -54.5531 -54.5531 -31.2444 -31.2444 -30.6119 -30.6119 -30.5542 -30.5542 -9.0502 -9.0502 -8.7566 -8.7566 -1.6798 -1.6798 -0.8306 -0.8306 0.2092 0.2092 0.5241 0.5241 1.3712 1.3712 1.8247 1.8247 3.2558 3.2558 4.6380 4.6380 4.9955 4.9955 6.6456 6.6456 k = 0.4117 0.2369 0.1973 ( 3715 PWs) bands (ev): -54.5529 -54.5529 -31.2452 -31.2452 -30.6131 -30.6131 -30.5542 -30.5542 -9.0229 -9.0229 -8.7468 -8.7468 -1.7357 -1.7357 -0.8406 -0.8406 0.2335 0.2335 0.5175 0.5175 1.3422 1.3422 1.8242 1.8242 3.2459 3.2459 4.6359 4.6359 4.9991 4.9991 6.6535 6.6535 k = 0.4210 0.2422 0.1973 ( 3712 PWs) bands (ev): -54.5527 -54.5527 -31.2459 -31.2459 -30.6143 -30.6143 -30.5543 -30.5543 -8.9982 -8.9982 -8.7375 -8.7375 -1.7873 -1.7873 -0.8487 -0.8487 0.2544 0.2544 0.5113 0.5113 1.3171 1.3171 1.8241 1.8241 3.2368 3.2368 4.6339 4.6339 5.0021 5.0021 6.6607 6.6607 k = 0.4304 0.2476 0.1973 ( 3708 PWs) bands (ev): -54.5526 -54.5526 -31.2465 -31.2465 -30.6153 -30.6153 -30.5543 -30.5543 -8.9761 -8.9761 -8.7287 -8.7287 -1.8340 -1.8340 -0.8551 -0.8551 0.2719 0.2719 0.5056 0.5056 1.2959 1.2959 1.8244 1.8244 3.2285 3.2285 4.6320 4.6320 5.0046 5.0046 6.6673 6.6673 k = 0.4397 0.2530 0.1973 ( 3708 PWs) bands (ev): -54.5525 -54.5525 -31.2471 -31.2471 -30.6162 -30.6162 -30.5543 -30.5543 -8.9568 -8.9568 -8.7205 -8.7205 -1.8755 -1.8755 -0.8600 -0.8600 0.2862 0.2862 0.5004 0.5004 1.2785 1.2785 1.8248 1.8248 3.2210 3.2210 4.6302 4.6302 5.0066 5.0066 6.6731 6.6731 k = 0.4491 0.2584 0.1973 ( 3710 PWs) bands (ev): -54.5523 -54.5523 -31.2475 -31.2475 -30.6169 -30.6169 -30.5543 -30.5543 -8.9403 -8.9403 -8.7132 -8.7132 -1.9116 -1.9116 -0.8638 -0.8638 0.2973 0.2973 0.4959 0.4959 1.2647 1.2647 1.8253 1.8253 3.2145 3.2145 4.6287 4.6287 5.0082 5.0082 6.6781 6.6781 k = 0.4584 0.2638 0.1973 ( 3709 PWs) bands (ev): -54.5522 -54.5522 -31.2479 -31.2479 -30.6176 -30.6176 -30.5543 -30.5543 -8.9267 -8.9267 -8.7067 -8.7067 -1.9420 -1.9420 -0.8665 -0.8665 0.3056 0.3056 0.4921 0.4921 1.2541 1.2541 1.8258 1.8258 3.2090 3.2090 4.6274 4.6274 5.0094 5.0094 6.6823 6.6823 k = 0.4678 0.2692 0.1973 ( 3715 PWs) bands (ev): -54.5522 -54.5522 -31.2483 -31.2483 -30.6181 -30.6181 -30.5543 -30.5543 -8.9159 -8.9159 -8.7013 -8.7013 -1.9665 -1.9665 -0.8685 -0.8685 0.3115 0.3115 0.4890 0.4890 1.2464 1.2464 1.8263 1.8263 3.2046 3.2046 4.6263 4.6263 5.0104 5.0104 6.6857 6.6857 k = 0.4772 0.2745 0.1973 ( 3720 PWs) bands (ev): -54.5521 -54.5521 -31.2486 -31.2486 -30.6185 -30.6185 -30.5544 -30.5544 -8.9079 -8.9079 -8.6972 -8.6972 -1.9849 -1.9849 -0.8698 -0.8698 0.3153 0.3153 0.4867 0.4867 1.2412 1.2412 1.8267 1.8267 3.2012 3.2012 4.6255 4.6255 5.0111 5.0111 6.6883 6.6883 k = 0.4865 0.2799 0.1973 ( 3718 PWs) bands (ev): -54.5521 -54.5521 -31.2487 -31.2487 -30.6188 -30.6188 -30.5544 -30.5544 -8.9026 -8.9026 -8.6943 -8.6943 -1.9971 -1.9971 -0.8705 -0.8705 0.3174 0.3174 0.4851 0.4851 1.2382 1.2382 1.8270 1.8270 3.1989 3.1989 4.6249 4.6249 5.0116 5.0116 6.6900 6.6900 k = 0.5000 0.2877-0.1261 ( 3730 PWs) bands (ev): -54.5521 -54.5521 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.9001 -8.9001 -8.6925 -8.6925 -2.0032 -2.0032 -0.8711 -0.8711 0.3142 0.3142 0.4843 0.4843 1.2420 1.2420 1.8270 1.8270 3.1960 3.1960 4.6246 4.6246 5.0122 5.0122 6.6916 6.6916 k = 0.5053 0.2785-0.1261 ( 3724 PWs) bands (ev): -54.5520 -54.5520 -31.2488 -31.2488 -30.6189 -30.6189 -30.5544 -30.5544 -8.8996 -8.8996 -8.6924 -8.6924 -2.0020 -2.0020 -0.8711 -0.8711 0.3145 0.3145 0.4834 0.4834 1.2421 1.2421 1.8189 1.8189 3.2019 3.2019 4.6249 4.6249 5.0116 5.0116 6.6878 6.6878 k = 0.5105 0.2694-0.1261 ( 3724 PWs) bands (ev): -54.5520 -54.5520 -31.2488 -31.2488 -30.6189 -30.6189 -30.5545 -30.5545 -8.8981 -8.8981 -8.6922 -8.6922 -1.9982 -1.9982 -0.8712 -0.8712 0.3155 0.3155 0.4808 0.4808 1.2423 1.2423 1.7950 1.7950 3.2190 3.2190 4.6255 4.6255 5.0097 5.0097 6.6765 6.6765 k = 0.5158 0.2602-0.1261 ( 3716 PWs) bands (ev): -54.5520 -54.5520 -31.2488 -31.2488 -30.6188 -30.6188 -30.5547 -30.5547 -8.8957 -8.8957 -8.6917 -8.6917 -1.9920 -1.9920 -0.8713 -0.8713 0.3170 0.3170 0.4766 0.4766 1.2424 1.2424 1.7568 1.7568 3.2462 3.2462 4.6266 4.6266 5.0066 5.0066 6.6582 6.6582 k = 0.5211 0.2511-0.1261 ( 3720 PWs) bands (ev): -54.5520 -54.5520 -31.2489 -31.2489 -30.6188 -30.6188 -30.5550 -30.5550 -8.8924 -8.8924 -8.6910 -8.6910 -1.9833 -1.9833 -0.8715 -0.8715 0.3191 0.3191 0.4709 0.4709 1.2423 1.2423 1.7060 1.7060 3.2818 3.2818 4.6282 4.6282 5.0023 5.0023 6.6336 6.6336 k = 0.5263 0.2419-0.1261 ( 3724 PWs) bands (ev): -54.5520 -54.5520 -31.2490 -31.2490 -30.6187 -30.6187 -30.5554 -30.5554 -8.8881 -8.8881 -8.6902 -8.6902 -1.9721 -1.9721 -0.8718 -0.8718 0.3216 0.3216 0.4640 0.4640 1.2418 1.2418 1.6449 1.6449 3.3239 3.3239 4.6304 4.6304 4.9969 4.9969 6.6035 6.6035 k = 0.5316 0.2328-0.1261 ( 3726 PWs) bands (ev): -54.5519 -54.5519 -31.2490 -31.2490 -30.6186 -30.6186 -30.5558 -30.5558 -8.8830 -8.8830 -8.6891 -8.6891 -1.9585 -1.9585 -0.8722 -0.8722 0.3243 0.3243 0.4562 0.4562 1.2405 1.2405 1.5754 1.5754 3.3709 3.3709 4.6330 4.6330 4.9902 4.9902 6.5691 6.5691 k = 0.5369 0.2236-0.1261 ( 3716 PWs) bands (ev): -54.5519 -54.5519 -31.2491 -31.2491 -30.6185 -30.6185 -30.5563 -30.5563 -8.8770 -8.8770 -8.6880 -8.6880 -1.9424 -1.9424 -0.8728 -0.8728 0.3270 0.3270 0.4476 0.4476 1.2381 1.2381 1.4997 1.4997 3.4212 3.4212 4.6363 4.6363 4.9823 4.9823 6.5313 6.5313 k = 0.5421 0.2145-0.1261 ( 3720 PWs) bands (ev): -54.5518 -54.5518 -31.2492 -31.2492 -30.6183 -30.6183 -30.5569 -30.5569 -8.8701 -8.8701 -8.6866 -8.6866 -1.9240 -1.9240 -0.8735 -0.8735 0.3294 0.3294 0.4387 0.4387 1.2338 1.2338 1.4199 1.4199 3.4736 3.4736 4.6403 4.6403 4.9734 4.9734 6.4912 6.4912 k = 0.5474 0.2053-0.1261 ( 3726 PWs) bands (ev): -54.5518 -54.5518 -31.2493 -31.2493 -30.6182 -30.6182 -30.5575 -30.5575 -8.8625 -8.8625 -8.6851 -8.6851 -1.9031 -1.9031 -0.8745 -0.8745 0.3311 0.3311 0.4297 0.4297 1.2261 1.2261 1.3389 1.3389 3.5272 3.5272 4.6449 4.6449 4.9633 4.9633 6.4498 6.4498 k = 0.5527 0.1962-0.1261 ( 3726 PWs) bands (ev): -54.5517 -54.5517 -31.2494 -31.2494 -30.6181 -30.6181 -30.5582 -30.5582 -8.8541 -8.8541 -8.6835 -8.6835 -1.8799 -1.8799 -0.8757 -0.8757 0.3314 0.3314 0.4209 0.4209 1.2061 1.2061 1.2669 1.2669 3.5813 3.5813 4.6502 4.6502 4.9522 4.9522 6.4081 6.4081 k = 0.5579 0.1870-0.1261 ( 3724 PWs) bands (ev): -54.5517 -54.5517 -31.2495 -31.2495 -30.6179 -30.6179 -30.5589 -30.5589 -8.8451 -8.8451 -8.6818 -8.6818 -1.8544 -1.8544 -0.8771 -0.8771 0.3297 0.3297 0.4125 0.4125 1.1471 1.1471 1.2322 1.2322 3.6352 3.6352 4.6562 4.6562 4.9401 4.9401 6.3667 6.3667 k = 0.5632 0.1778-0.1261 ( 3720 PWs) bands (ev): -54.5516 -54.5516 -31.2496 -31.2496 -30.6178 -30.6178 -30.5596 -30.5596 -8.8354 -8.8354 -8.6800 -8.6800 -1.8265 -1.8265 -0.8789 -0.8789 0.3248 0.3248 0.4048 0.4048 1.0687 1.0687 1.2167 1.2167 3.6885 3.6885 4.6629 4.6629 4.9271 4.9271 6.3267 6.3267 k = 0.5685 0.1687-0.1261 ( 3726 PWs) bands (ev): -54.5515 -54.5515 -31.2498 -31.2498 -30.6176 -30.6176 -30.5604 -30.5604 -8.8252 -8.8252 -8.6781 -8.6781 -1.7965 -1.7965 -0.8810 -0.8810 0.3151 0.3151 0.3979 0.3979 0.9907 0.9907 1.2028 1.2028 3.7409 3.7409 4.6702 4.6702 4.9132 4.9132 6.2885 6.2885 k = 0.5737 0.1595-0.1261 ( 3728 PWs) bands (ev): -54.5515 -54.5515 -31.2500 -31.2500 -30.6175 -30.6175 -30.5612 -30.5612 -8.8144 -8.8144 -8.6761 -8.6761 -1.7642 -1.7642 -0.8834 -0.8834 0.2987 0.2987 0.3919 0.3919 0.9184 0.9184 1.1876 1.1876 3.7921 3.7921 4.6779 4.6779 4.8986 4.8986 6.2529 6.2529 k = 0.5790 0.1504-0.1261 ( 3726 PWs) bands (ev): -54.5514 -54.5514 -31.2501 -31.2501 -30.6173 -30.6173 -30.5620 -30.5620 -8.8033 -8.8033 -8.6741 -8.6741 -1.7297 -1.7297 -0.8862 -0.8862 0.2731 0.2731 0.3873 0.3873 0.8552 0.8552 1.1705 1.1705 3.8420 3.8420 4.6861 4.6861 4.8834 4.8834 6.2203 6.2203 k = 0.5843 0.1412-0.1261 ( 3722 PWs) bands (ev): -54.5513 -54.5513 -31.2503 -31.2503 -30.6172 -30.6172 -30.5628 -30.5628 -8.7919 -8.7919 -8.6721 -8.6721 -1.6931 -1.6931 -0.8893 -0.8893 0.2361 0.2361 0.3842 0.3842 0.8035 0.8035 1.1513 1.1513 3.8903 3.8903 4.6944 4.6944 4.8677 4.8677 6.1914 6.1914 k = 0.5895 0.1321-0.1261 ( 3720 PWs) bands (ev): -54.5512 -54.5512 -31.2504 -31.2504 -30.6170 -30.6170 -30.5636 -30.5636 -8.7802 -8.7802 -8.6700 -8.6700 -1.6545 -1.6545 -0.8928 -0.8928 0.1869 0.1869 0.3828 0.3828 0.7647 0.7647 1.1300 1.1300 3.9369 3.9369 4.7027 4.7027 4.8516 4.8516 6.1664 6.1664 k = 0.5948 0.1229-0.1261 ( 3724 PWs) bands (ev): -54.5512 -54.5512 -31.2506 -31.2506 -30.6169 -30.6169 -30.5644 -30.5644 -8.7684 -8.7684 -8.6680 -8.6680 -1.6138 -1.6138 -0.8965 -0.8965 0.1264 0.1264 0.3834 0.3834 0.7382 0.7382 1.1066 1.1066 3.9816 3.9816 4.7109 4.7109 4.8355 4.8355 6.1458 6.1458 k = 0.6001 0.1138-0.1261 ( 3718 PWs) bands (ev): -54.5511 -54.5511 -31.2507 -31.2507 -30.6168 -30.6168 -30.5652 -30.5652 -8.7565 -8.7565 -8.6660 -8.6660 -1.5712 -1.5712 -0.9006 -0.9006 0.0568 0.0568 0.3860 0.3860 0.7219 0.7219 1.0813 1.0813 4.0243 4.0243 4.7185 4.7185 4.8195 4.8195 6.1298 6.1298 k = 0.6053 0.1046-0.1261 ( 3716 PWs) bands (ev): -54.5510 -54.5510 -31.2509 -31.2509 -30.6167 -30.6167 -30.5659 -30.5659 -8.7447 -8.7447 -8.6641 -8.6641 -1.5268 -1.5268 -0.9049 -0.9049 -0.0193 -0.0193 0.3905 0.3905 0.7134 0.7134 1.0543 1.0543 4.0648 4.0648 4.7253 4.7253 4.8039 4.8039 6.1187 6.1187 k = 0.6106 0.0955-0.1261 ( 3714 PWs) bands (ev): -54.5509 -54.5509 -31.2511 -31.2511 -30.6166 -30.6166 -30.5666 -30.5666 -8.7331 -8.7331 -8.6623 -8.6623 -1.4805 -1.4805 -0.9094 -0.9094 -0.0993 -0.0993 0.3970 0.3970 0.7106 0.7106 1.0258 1.0258 4.1029 4.1029 4.7309 4.7309 4.7892 4.7892 6.1127 6.1127 k = 0.6159 0.0863-0.1261 ( 3720 PWs) bands (ev): -54.5509 -54.5509 -31.2513 -31.2513 -30.6166 -30.6166 -30.5673 -30.5673 -8.7218 -8.7218 -8.6606 -8.6606 -1.4325 -1.4325 -0.9140 -0.9140 -0.1815 -0.1815 0.4054 0.4054 0.7118 0.7118 0.9961 0.9961 4.1384 4.1384 4.7348 4.7348 4.7763 4.7763 6.1119 6.1119 k = 0.6211 0.0772-0.1261 ( 3716 PWs) bands (ev): -54.5508 -54.5508 -31.2514 -31.2514 -30.6166 -30.6166 -30.5679 -30.5679 -8.7109 -8.7109 -8.6591 -8.6591 -1.3829 -1.3829 -0.9188 -0.9188 -0.2643 -0.2643 0.4156 0.4156 0.7155 0.7155 0.9655 0.9655 4.1709 4.1709 4.7357 4.7357 4.7663 4.7663 6.1162 6.1162 k = 0.6264 0.0680-0.1261 ( 3716 PWs) bands (ev): -54.5507 -54.5507 -31.2516 -31.2516 -30.6165 -30.6165 -30.5684 -30.5684 -8.7005 -8.7005 -8.6577 -8.6577 -1.3318 -1.3318 -0.9236 -0.9236 -0.3466 -0.3466 0.4275 0.4275 0.7208 0.7208 0.9344 0.9344 4.2001 4.2001 4.7327 4.7327 4.7606 4.7606 6.1256 6.1256 k = 0.6317 0.0588-0.1261 ( 3714 PWs) bands (ev): -54.5507 -54.5507 -31.2517 -31.2517 -30.6165 -30.6165 -30.5689 -30.5689 -8.6908 -8.6908 -8.6564 -8.6564 -1.2792 -1.2792 -0.9283 -0.9283 -0.4274 -0.4274 0.4409 0.4409 0.7270 0.7270 0.9032 0.9032 4.2258 4.2258 4.7270 4.7270 4.7583 4.7583 6.1399 6.1399 k = 0.6369 0.0497-0.1261 ( 3714 PWs) bands (ev): -54.5506 -54.5506 -31.2519 -31.2519 -30.6166 -30.6166 -30.5693 -30.5693 -8.6819 -8.6819 -8.6554 -8.6554 -1.2254 -1.2254 -0.9330 -0.9330 -0.5062 -0.5062 0.4554 0.4554 0.7334 0.7334 0.8725 0.8725 4.2476 4.2476 4.7212 4.7212 4.7571 4.7571 6.1589 6.1589 k = 0.6422 0.0405-0.1261 ( 3714 PWs) bands (ev): -54.5506 -54.5506 -31.2520 -31.2520 -30.6166 -30.6166 -30.5697 -30.5697 -8.6740 -8.6740 -8.6545 -8.6545 -1.1705 -1.1705 -0.9375 -0.9375 -0.5821 -0.5821 0.4707 0.4707 0.7397 0.7397 0.8431 0.8431 4.2652 4.2652 4.7170 4.7170 4.7558 4.7558 6.1824 6.1824 k = 0.6475 0.0314-0.1261 ( 3712 PWs) bands (ev): -54.5505 -54.5505 -31.2521 -31.2521 -30.6166 -30.6166 -30.5700 -30.5700 -8.6672 -8.6672 -8.6538 -8.6538 -1.1150 -1.1150 -0.9417 -0.9417 -0.6546 -0.6546 0.4861 0.4861 0.7453 0.7453 0.8158 0.8158 4.2786 4.2786 4.7149 4.7149 4.7540 4.7540 6.2099 6.2099 k = 0.6527 0.0222-0.1261 ( 3708 PWs) bands (ev): -54.5505 -54.5505 -31.2522 -31.2522 -30.6167 -30.6167 -30.5702 -30.5702 -8.6618 -8.6618 -8.6532 -8.6532 -1.0595 -1.0595 -0.9457 -0.9457 -0.7227 -0.7227 0.5005 0.5005 0.7500 0.7500 0.7919 0.7919 4.2878 4.2878 4.7150 4.7150 4.7516 4.7516 6.2410 6.2410 k = 0.6580 0.0131-0.1261 ( 3716 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6167 -30.6167 -30.5703 -30.5703 -8.6584 -8.6584 -8.6521 -8.6521 -1.0062 -1.0062 -0.9489 -0.9489 -0.7842 -0.7842 0.5126 0.5126 0.7534 0.7534 0.7730 0.7730 4.2932 4.2932 4.7168 4.7168 4.7492 4.7492 6.2753 6.2753 k = 0.6633 0.0039-0.1261 ( 3712 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6168 -30.6168 -30.5704 -30.5704 -8.6572 -8.6572 -8.6506 -8.6506 -0.9667 -0.9667 -0.9477 -0.9477 -0.8312 -0.8312 0.5204 0.5204 0.7551 0.7551 0.7615 0.7615 4.2951 4.2951 4.7189 4.7189 4.7476 4.7476 6.3124 6.3124 k = 0.3367-0.5852 0.0000 ( 3712 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6168 -30.6168 -30.5704 -30.5704 -8.6572 -8.6572 -8.6506 -8.6506 -0.9667 -0.9667 -0.9477 -0.9477 -0.8312 -0.8312 0.5204 0.5204 0.7551 0.7551 0.7615 0.7615 4.2951 4.2951 4.7189 4.7189 4.7476 4.7476 6.3124 6.3124 k = 0.3314-0.5759 0.0000 ( 3710 PWs) bands (ev): -54.5504 -54.5504 -31.2523 -31.2523 -30.6168 -30.6168 -30.5704 -30.5704 -8.6574 -8.6574 -8.6495 -8.6495 -0.9655 -0.9655 -0.9477 -0.9477 -0.8332 -0.8332 0.5224 0.5224 0.7551 0.7551 0.7589 0.7589 4.2941 4.2941 4.7195 4.7195 4.7482 4.7482 6.2933 6.2933 k = 0.3260-0.5666 0.0000 ( 3708 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6168 -30.6168 -30.5703 -30.5703 -8.6585 -8.6585 -8.6497 -8.6497 -0.9951 -0.9951 -0.9579 -0.9579 -0.7886 -0.7886 0.5180 0.5180 0.7536 0.7536 0.7656 0.7656 4.2908 4.2908 4.7172 4.7172 4.7522 4.7522 6.2543 6.2543 k = 0.3207-0.5573 0.0000 ( 3708 PWs) bands (ev): -54.5505 -54.5505 -31.2523 -31.2523 -30.6168 -30.6168 -30.5702 -30.5702 -8.6601 -8.6601 -8.6515 -8.6515 -1.0384 -1.0384 -0.9616 -0.9616 -0.7310 -0.7310 0.5083 0.5083 0.7496 0.7496 0.7816 0.7816 4.2857 4.2857 4.7125 4.7125 4.7584 4.7584 6.2163 6.2163 k = 0.3153-0.5481 0.0000 ( 3712 PWs) bands (ev): -54.5505 -54.5505 -31.2522 -31.2522 -30.6168 -30.6168 -30.5701 -30.5701 -8.6625 -8.6625 -8.6549 -8.6549 -1.0806 -1.0806 -0.9641 -0.9641 -0.6697 -0.6697 0.4954 0.4954 0.7430 0.7430 0.8048 0.8048 4.2794 4.2794 4.7062 4.7062 4.7655 4.7655 6.1797 6.1797 k = 0.3100-0.5388 0.0000 ( 3712 PWs) bands (ev): -54.5505 -54.5505 -31.2521 -31.2521 -30.6167 -30.6167 -30.5698 -30.5698 -8.6659 -8.6659 -8.6597 -8.6597 -1.1191 -1.1191 -0.9661 -0.9661 -0.6069 -0.6069 0.4812 0.4812 0.7339 0.7339 0.8333 0.8333 4.2722 4.2722 4.6990 4.6990 4.7727 4.7727 6.1447 6.1447 k = 0.3047-0.5295 0.0000 ( 3717 PWs) bands (ev): -54.5506 -54.5506 -31.2519 -31.2519 -30.6166 -30.6166 -30.5696 -30.5696 -8.6716 -8.6716 -8.6647 -8.6647 -1.1528 -1.1528 -0.9677 -0.9677 -0.5434 -0.5434 0.4672 0.4672 0.7221 0.7221 0.8659 0.8659 4.2644 4.2644 4.6912 4.6912 4.7794 4.7794 6.1115 6.1115 k = 0.2993-0.5202 0.0000 ( 3717 PWs) bands (ev): -54.5506 -54.5506 -31.2517 -31.2517 -30.6164 -30.6164 -30.5693 -30.5693 -8.6805 -8.6805 -8.6690 -8.6690 -1.1815 -1.1815 -0.9689 -0.9689 -0.4795 -0.4795 0.4546 0.4546 0.7076 0.7076 0.9016 0.9016 4.2561 4.2561 4.6830 4.6830 4.7854 4.7854 6.0802 6.0802 k = 0.2940-0.5109 0.0000 ( 3719 PWs) bands (ev): -54.5507 -54.5507 -31.2515 -31.2515 -30.6161 -30.6161 -30.5690 -30.5690 -8.6922 -8.6922 -8.6733 -8.6733 -1.2049 -1.2049 -0.9698 -0.9698 -0.4154 -0.4154 0.4439 0.4439 0.6902 0.6902 0.9399 0.9399 4.2475 4.2475 4.6744 4.6744 4.7907 4.7907 6.0511 6.0511 k = 0.2886-0.5016 0.0000 ( 3719 PWs) bands (ev): -54.5508 -54.5508 -31.2512 -31.2512 -30.6158 -30.6158 -30.5686 -30.5686 -8.7062 -8.7062 -8.6778 -8.6778 -1.2228 -1.2228 -0.9703 -0.9703 -0.3515 -0.3515 0.4357 0.4357 0.6700 0.6700 0.9803 0.9803 4.2386 4.2386 4.6655 4.6655 4.7953 4.7953 6.0240 6.0240 k = 0.2833-0.4923 0.0000 ( 3723 PWs) bands (ev): -54.5509 -54.5509 -31.2509 -31.2509 -30.6155 -30.6155 -30.5682 -30.5682 -8.7226 -8.7226 -8.6828 -8.6828 -1.2351 -1.2351 -0.9705 -0.9705 -0.2880 -0.2880 0.4305 0.4305 0.6470 0.6470 1.0225 1.0225 4.2292 4.2292 4.6564 4.6564 4.7993 4.7993 5.9991 5.9991 k = 0.2779-0.4830 0.0000 ( 3723 PWs) bands (ev): -54.5510 -54.5510 -31.2505 -31.2505 -30.6150 -30.6150 -30.5678 -30.5678 -8.7411 -8.7411 -8.6882 -8.6882 -1.2419 -1.2419 -0.9703 -0.9703 -0.2250 -0.2250 0.4284 0.4284 0.6212 0.6212 1.0663 1.0663 4.2192 4.2192 4.6470 4.6470 4.8031 4.8031 5.9762 5.9762 k = 0.2726-0.4737 0.0000 ( 3723 PWs) bands (ev): -54.5511 -54.5511 -31.2501 -31.2501 -30.6145 -30.6145 -30.5673 -30.5673 -8.7620 -8.7620 -8.6941 -8.6941 -1.2430 -1.2430 -0.9697 -0.9697 -0.1627 -0.1627 0.4297 0.4297 0.5928 0.5928 1.1115 1.1115 4.2085 4.2085 4.6375 4.6375 4.8070 4.8070 5.9554 5.9554 k = 0.2672-0.4645 0.0000 ( 3719 PWs) bands (ev): -54.5513 -54.5513 -31.2496 -31.2496 -30.6138 -30.6138 -30.5668 -30.5668 -8.7849 -8.7849 -8.7005 -8.7005 -1.2386 -1.2386 -0.9687 -0.9687 -0.1013 -0.1013 0.4345 0.4345 0.5617 0.5617 1.1580 1.1580 4.1970 4.1970 4.6277 4.6277 4.8112 4.8112 5.9365 5.9365 k = 0.2619-0.4552 0.0000 ( 3717 PWs) bands (ev): -54.5514 -54.5514 -31.2490 -31.2490 -30.6131 -30.6131 -30.5663 -30.5663 -8.8101 -8.8101 -8.7074 -8.7074 -1.2286 -1.2286 -0.9671 -0.9671 -0.0412 -0.0412 0.4430 0.4430 0.5283 0.5283 1.2055 1.2055 4.1845 4.1845 4.6178 4.6178 4.8161 4.8161 5.9194 5.9194 k = 0.2565-0.4459 0.0000 ( 3721 PWs) bands (ev): -54.5516 -54.5516 -31.2484 -31.2484 -30.6124 -30.6124 -30.5659 -30.5659 -8.8373 -8.8373 -8.7148 -8.7148 -1.2131 -1.2131 -0.9650 -0.9650 0.0176 0.0176 0.4550 0.4550 0.4927 0.4927 1.2541 1.2541 4.1709 4.1709 4.6076 4.6076 4.8220 4.8220 5.9039 5.9039 k = 0.2512-0.4366 0.0000 ( 3725 PWs) bands (ev): -54.5518 -54.5518 -31.2478 -31.2478 -30.6115 -30.6115 -30.5654 -30.5654 -8.8665 -8.8665 -8.7226 -8.7226 -1.1923 -1.1923 -0.9621 -0.9621 0.0746 0.0746 0.4544 0.4544 0.4716 0.4716 1.3034 1.3034 4.1563 4.1563 4.5973 4.5973 4.8290 4.8290 5.8900 5.8900 k = 0.2459-0.4273 0.0000 ( 3727 PWs) bands (ev): -54.5520 -54.5520 -31.2471 -31.2471 -30.6105 -30.6105 -30.5649 -30.5649 -8.8975 -8.8975 -8.7309 -8.7309 -1.1662 -1.1662 -0.9585 -0.9585 0.1294 0.1294 0.4158 0.4158 0.4908 0.4908 1.3535 1.3535 4.1406 4.1406 4.5868 4.5868 4.8372 4.8372 5.8775 5.8775 k = 0.2405-0.4180 0.0000 ( 3737 PWs) bands (ev): -54.5522 -54.5522 -31.2464 -31.2464 -30.6095 -30.6095 -30.5644 -30.5644 -8.9304 -8.9304 -8.7396 -8.7396 -1.1351 -1.1351 -0.9540 -0.9540 0.1810 0.1810 0.3766 0.3766 0.5139 0.5139 1.4041 1.4041 4.1240 4.1240 4.5761 4.5761 4.8467 4.8467 5.8664 5.8664 k = 0.2352-0.4087 0.0000 ( 3731 PWs) bands (ev): -54.5524 -54.5524 -31.2455 -31.2455 -30.6084 -30.6084 -30.5639 -30.5639 -8.9650 -8.9650 -8.7488 -8.7488 -1.0991 -1.0991 -0.9486 -0.9486 0.2256 0.2256 0.3409 0.3409 0.5406 0.5406 1.4552 1.4552 4.1067 4.1067 4.5652 4.5652 4.8573 4.8573 5.8566 5.8566 k = 0.2298-0.3994 0.0000 ( 3735 PWs) bands (ev): -54.5527 -54.5527 -31.2447 -31.2447 -30.6072 -30.6072 -30.5634 -30.5634 -9.0011 -9.0011 -8.7584 -8.7584 -1.0584 -1.0584 -0.9420 -0.9420 0.2443 0.2443 0.3277 0.3277 0.5709 0.5709 1.5065 1.5065 4.0888 4.0888 4.5542 4.5542 4.8687 4.8687 5.8483 5.8483 k = 0.2245-0.3901 0.0000 ( 3741 PWs) bands (ev): -54.5529 -54.5529 -31.2438 -31.2438 -30.6059 -30.6059 -30.5629 -30.5629 -9.0387 -9.0387 -8.7684 -8.7684 -1.0135 -1.0135 -0.9343 -0.9343 0.2190 0.2190 0.3554 0.3554 0.6045 0.6045 1.5580 1.5580 4.0707 4.0707 4.5431 4.5431 4.8808 4.8808 5.8414 5.8414 k = 0.2191-0.3809 0.0000 ( 3745 PWs) bands (ev): -54.5532 -54.5532 -31.2428 -31.2428 -30.6045 -30.6045 -30.5624 -30.5624 -9.0776 -9.0776 -8.7788 -8.7788 -0.9647 -0.9647 -0.9250 -0.9250 0.1781 0.1781 0.3958 0.3958 0.6415 0.6415 1.6094 1.6094 4.0525 4.0525 4.5318 4.5318 4.8932 4.8932 5.8361 5.8361 k = 0.2138-0.3716 0.0000 ( 3745 PWs) bands (ev): -54.5535 -54.5535 -31.2418 -31.2418 -30.6030 -30.6030 -30.5619 -30.5619 -9.1177 -9.1177 -8.7895 -8.7895 -0.9185 -0.9185 -0.9082 -0.9082 0.1337 0.1337 0.4370 0.4370 0.6816 0.6816 1.6606 1.6606 4.0344 4.0344 4.5205 4.5205 4.9053 4.9053 5.8327 5.8327 k = 0.2084-0.3623 0.0000 ( 3747 PWs) bands (ev): -54.5537 -54.5537 -31.2408 -31.2408 -30.6015 -30.6015 -30.5614 -30.5614 -9.1587 -9.1587 -8.8006 -8.8006 -0.9038 -0.9038 -0.8556 -0.8556 0.0887 0.0887 0.4769 0.4769 0.7247 0.7247 1.7114 1.7114 4.0169 4.0169 4.5092 4.5092 4.9169 4.9169 5.8313 5.8313 k = 0.2031-0.3530 0.0000 ( 3745 PWs) bands (ev): -54.5540 -54.5540 -31.2397 -31.2397 -30.5999 -30.5999 -30.5609 -30.5609 -9.2007 -9.2007 -8.8120 -8.8120 -0.8901 -0.8901 -0.7982 -0.7982 0.0445 0.0445 0.5147 0.5147 0.7708 0.7708 1.7615 1.7615 3.9999 3.9999 4.4979 4.4979 4.9273 4.9273 5.8322 5.8322 k = 0.1978-0.3437 0.0000 ( 3745 PWs) bands (ev): -54.5543 -54.5543 -31.2386 -31.2386 -30.5982 -30.5982 -30.5604 -30.5604 -9.2434 -9.2434 -8.8237 -8.8237 -0.8749 -0.8749 -0.7399 -0.7399 0.0026 0.0026 0.5503 0.5503 0.8196 0.8196 1.8108 1.8108 3.9838 3.9838 4.4867 4.4867 4.9361 4.9361 5.8357 5.8357 k = 0.1924-0.3344 0.0000 ( 3749 PWs) bands (ev): -54.5546 -54.5546 -31.2374 -31.2374 -30.5964 -30.5964 -30.5599 -30.5599 -9.2868 -9.2868 -8.8356 -8.8356 -0.8580 -0.8580 -0.6826 -0.6826 -0.0353 -0.0353 0.5835 0.5835 0.8711 0.8711 1.8590 1.8590 3.9687 3.9687 4.4757 4.4757 4.9430 4.9430 5.8420 5.8420 k = 0.1871-0.3251 0.0000 ( 3749 PWs) bands (ev): -54.5550 -54.5550 -31.2363 -31.2363 -30.5946 -30.5946 -30.5594 -30.5594 -9.3306 -9.3306 -8.8477 -8.8477 -0.8394 -0.8394 -0.6294 -0.6294 -0.0662 -0.0662 0.6145 0.6145 0.9251 0.9251 1.9059 1.9059 3.9548 3.9548 4.4648 4.4648 4.9474 4.9474 5.8514 5.8514 k = 0.1817-0.3158 0.0000 ( 3745 PWs) bands (ev): -54.5553 -54.5553 -31.2350 -31.2350 -30.5928 -30.5928 -30.5589 -30.5589 -9.3747 -9.3747 -8.8601 -8.8601 -0.8189 -0.8189 -0.5847 -0.5847 -0.0857 -0.0857 0.6434 0.6434 0.9814 0.9814 1.9512 1.9512 3.9420 3.9420 4.4542 4.4542 4.9491 4.9491 5.8640 5.8640 k = 0.1764-0.3065 0.0000 ( 3745 PWs) bands (ev): -54.5556 -54.5556 -31.2338 -31.2338 -30.5909 -30.5909 -30.5583 -30.5583 -9.4190 -9.4190 -8.8725 -8.8725 -0.7965 -0.7965 -0.5542 -0.5542 -0.0885 -0.0885 0.6705 0.6705 1.0399 1.0399 1.9945 1.9945 3.9304 3.9304 4.4439 4.4439 4.9479 4.9479 5.8799 5.8799 k = 0.1710-0.2973 0.0000 ( 3751 PWs) bands (ev): -54.5560 -54.5560 -31.2326 -31.2326 -30.5890 -30.5890 -30.5578 -30.5578 -9.4633 -9.4633 -8.8851 -8.8851 -0.7723 -0.7723 -0.5425 -0.5425 -0.0703 -0.0703 0.6960 0.6960 1.1006 1.1006 2.0357 2.0357 3.9201 3.9201 4.4340 4.4340 4.9436 4.9436 5.8991 5.8991 k = 0.1657-0.2880 0.0000 ( 3751 PWs) bands (ev): -54.5563 -54.5563 -31.2313 -31.2313 -30.5870 -30.5870 -30.5573 -30.5573 -9.5076 -9.5076 -8.8978 -8.8978 -0.7462 -0.7462 -0.5496 -0.5496 -0.0316 -0.0316 0.7207 0.7207 1.1631 1.1631 2.0744 2.0744 3.9111 3.9111 4.4243 4.4243 4.9363 4.9363 5.9214 5.9214 k = 0.1603-0.2787 0.0000 ( 3753 PWs) bands (ev): -54.5566 -54.5566 -31.2301 -31.2301 -30.5851 -30.5851 -30.5567 -30.5567 -9.5517 -9.5517 -8.9105 -8.9105 -0.7182 -0.7182 -0.5713 -0.5713 0.0227 0.0227 0.7451 0.7451 1.2275 1.2275 2.1102 2.1102 3.9033 3.9033 4.4150 4.4150 4.9260 4.9260 5.9466 5.9466 k = 0.1550-0.2694 0.0000 ( 3749 PWs) bands (ev): -54.5570 -54.5570 -31.2288 -31.2288 -30.5831 -30.5831 -30.5561 -30.5561 -9.5954 -9.5954 -8.9233 -8.9233 -0.6886 -0.6886 -0.6024 -0.6024 0.0868 0.0868 0.7704 0.7704 1.2935 1.2935 2.1430 2.1430 3.8966 3.8966 4.4059 4.4059 4.9129 4.9129 5.9745 5.9745 k = 0.1497-0.2601 0.0000 ( 3749 PWs) bands (ev): -54.5573 -54.5573 -31.2275 -31.2275 -30.5811 -30.5811 -30.5555 -30.5555 -9.6387 -9.6387 -8.9360 -8.9360 -0.6604 -0.6604 -0.6361 -0.6361 0.1555 0.1555 0.7980 0.7980 1.3610 1.3610 2.1724 2.1724 3.8910 3.8910 4.3970 4.3970 4.8970 4.8970 6.0048 6.0048 k = 0.1443-0.2508 0.0000 ( 3747 PWs) bands (ev): -54.5577 -54.5577 -31.2263 -31.2263 -30.5792 -30.5792 -30.5549 -30.5549 -9.6814 -9.6814 -8.9486 -8.9486 -0.6835 -0.6835 -0.6200 -0.6200 0.2246 0.2246 0.8296 0.8296 1.4298 1.4298 2.1982 2.1982 3.8864 3.8864 4.3880 4.3880 4.8788 4.8788 6.0371 6.0371 k = 0.1390-0.2415 0.0000 ( 3747 PWs) bands (ev): -54.5580 -54.5580 -31.2250 -31.2250 -30.5774 -30.5774 -30.5542 -30.5542 -9.7235 -9.7235 -8.9612 -8.9612 -0.7254 -0.7254 -0.5851 -0.5851 0.2904 0.2904 0.8675 0.8675 1.4998 1.4998 2.2202 2.2202 3.8826 3.8826 4.3788 4.3788 4.8582 4.8582 6.0711 6.0711 k = 0.1336-0.2322 0.0000 ( 3745 PWs) bands (ev): -54.5584 -54.5584 -31.2238 -31.2238 -30.5756 -30.5756 -30.5534 -30.5534 -9.7648 -9.7648 -8.9736 -8.9736 -0.7688 -0.7688 -0.5478 -0.5478 0.3495 0.3495 0.9142 0.9142 1.5708 1.5708 2.2380 2.2380 3.8796 3.8796 4.3691 4.3691 4.8357 4.8357 6.1064 6.1064 k = 0.1283-0.2229 0.0000 ( 3743 PWs) bands (ev): -54.5587 -54.5587 -31.2225 -31.2225 -30.5738 -30.5738 -30.5526 -30.5526 -9.8052 -9.8052 -8.9859 -8.9859 -0.8125 -0.8125 -0.5085 -0.5085 0.3996 0.3996 0.9715 0.9715 1.6427 1.6427 2.2517 2.2517 3.8772 3.8772 4.3586 4.3586 4.8113 4.8113 6.1425 6.1425 k = 0.1229-0.2136 0.0000 ( 3737 PWs) bands (ev): -54.5590 -54.5590 -31.2213 -31.2213 -30.5722 -30.5722 -30.5516 -30.5516 -9.8447 -9.8447 -8.9980 -8.9980 -0.8560 -0.8560 -0.4675 -0.4675 0.4393 0.4393 1.0401 1.0401 1.7152 1.7152 2.2612 2.2612 3.8753 3.8753 4.3468 4.3468 4.7854 4.7854 6.1718 6.1718 k = 0.1176-0.2044 0.0000 ( 3741 PWs) bands (ev): -54.5594 -54.5594 -31.2201 -31.2201 -30.5707 -30.5707 -30.5506 -30.5506 -9.8831 -9.8831 -9.0098 -9.0098 -0.8989 -0.8989 -0.4249 -0.4249 0.4690 0.4690 1.1196 1.1196 1.7881 1.7881 2.2665 2.2665 3.8738 3.8738 4.3335 4.3335 4.7579 4.7579 6.1543 6.1543 k = 0.1122-0.1951 0.0000 ( 3743 PWs) bands (ev): -54.5597 -54.5597 -31.2190 -31.2190 -30.5694 -30.5694 -30.5495 -30.5495 -9.9204 -9.9204 -9.0214 -9.0214 -0.9409 -0.9409 -0.3807 -0.3807 0.4900 0.4900 1.2084 1.2084 1.8611 1.8611 2.2677 2.2677 3.8725 3.8725 4.3183 4.3183 4.7292 4.7292 6.1417 6.1417 k = 0.1069-0.1858 0.0000 ( 3739 PWs) bands (ev): -54.5600 -54.5600 -31.2179 -31.2179 -30.5681 -30.5681 -30.5483 -30.5483 -9.9565 -9.9565 -9.0326 -9.0326 -0.9818 -0.9818 -0.3350 -0.3350 0.5040 0.5040 1.3046 1.3046 1.9337 1.9337 2.2654 2.2654 3.8714 3.8714 4.3007 4.3007 4.6993 4.6993 6.1354 6.1354 k = 0.1016-0.1765 0.0000 ( 3735 PWs) bands (ev): -54.5603 -54.5603 -31.2167 -31.2167 -30.5670 -30.5670 -30.5470 -30.5470 -9.9912 -9.9912 -9.0436 -9.0436 -1.0215 -1.0215 -0.2881 -0.2881 0.5126 0.5126 1.4064 1.4064 2.0050 2.0050 2.2603 2.2603 3.8702 3.8702 4.2806 4.2806 4.6684 4.6684 6.1357 6.1357 k = 0.0962-0.1672 0.0000 ( 3731 PWs) bands (ev): -54.5606 -54.5606 -31.2157 -31.2157 -30.5660 -30.5660 -30.5457 -30.5457 -10.0246 -10.0246 -9.0541 -9.0541 -1.0597 -1.0597 -0.2400 -0.2400 0.5170 0.5170 1.5125 1.5125 2.0726 2.0726 2.2549 2.2549 3.8689 3.8689 4.2577 4.2577 4.6365 4.6365 6.1426 6.1426 k = 0.0909-0.1579 0.0000 ( 3733 PWs) bands (ev): -54.5609 -54.5609 -31.2147 -31.2147 -30.5652 -30.5652 -30.5443 -30.5443 -10.0566 -10.0566 -9.0643 -9.0643 -1.0964 -1.0964 -0.1909 -0.1909 0.5184 0.5184 1.6215 1.6215 2.1286 2.1286 2.2572 2.2572 3.8673 3.8673 4.2320 4.2320 4.6038 4.6038 6.1562 6.1562 k = 0.0855-0.1486 0.0000 ( 3735 PWs) bands (ev): -54.5612 -54.5612 -31.2137 -31.2137 -30.5645 -30.5645 -30.5429 -30.5429 -10.0871 -10.0871 -9.0741 -9.0741 -1.1315 -1.1315 -0.1409 -0.1409 0.5175 0.5175 1.7324 1.7324 2.1551 2.1551 2.2853 2.2853 3.8652 3.8652 4.2033 4.2033 4.5703 4.5703 6.1761 6.1761 k = 0.0802-0.1393 0.0000 ( 3737 PWs) bands (ev): -54.5615 -54.5615 -31.2128 -31.2128 -30.5639 -30.5639 -30.5414 -30.5414 -10.1160 -10.1160 -9.0834 -9.0834 -1.1648 -1.1648 -0.0903 -0.0903 0.5149 0.5149 1.8442 1.8442 2.1506 2.1506 2.3410 2.3410 3.8625 3.8625 4.1718 4.1718 4.5361 4.5361 6.2019 6.2019 k = 0.0748-0.1300 0.0000 ( 3741 PWs) bands (ev): -54.5617 -54.5617 -31.2120 -31.2120 -30.5634 -30.5634 -30.5400 -30.5400 -10.1433 -10.1433 -9.0922 -9.0922 -1.1963 -1.1963 -0.0394 -0.0394 0.5111 0.5111 1.9553 1.9553 2.1332 2.1332 2.4075 2.4075 3.8590 3.8590 4.1377 4.1377 4.5014 4.5014 6.2330 6.2330 k = 0.0695-0.1208 0.0000 ( 3743 PWs) bands (ev): -54.5620 -54.5620 -31.2112 -31.2112 -30.5629 -30.5629 -30.5386 -30.5386 -10.1689 -10.1689 -9.1005 -9.1005 -1.2259 -1.2259 0.0117 0.0117 0.5065 0.5065 2.0560 2.0560 2.1198 2.1198 2.4771 2.4771 3.8544 3.8544 4.1011 4.1011 4.4663 4.4663 6.2689 6.2689 k = 0.0641-0.1115 0.0000 ( 3745 PWs) bands (ev): -54.5622 -54.5622 -31.2104 -31.2104 -30.5625 -30.5625 -30.5373 -30.5373 -10.1928 -10.1928 -9.1083 -9.1083 -1.2536 -1.2536 0.0626 0.0626 0.5013 0.5013 2.0665 2.0665 2.1923 2.1923 2.5474 2.5474 3.8484 3.8484 4.0622 4.0622 4.4310 4.4310 6.3085 6.3085 k = 0.0588-0.1022 0.0000 ( 3749 PWs) bands (ev): -54.5624 -54.5624 -31.2097 -31.2097 -30.5622 -30.5622 -30.5360 -30.5360 -10.2150 -10.2150 -9.1156 -9.1156 -1.2793 -1.2793 0.1130 0.1130 0.4959 0.4959 2.0382 2.0382 2.3000 2.3000 2.6175 2.6175 3.8407 3.8407 4.0214 4.0214 4.3958 4.3958 6.3512 6.3512 k = 0.0534-0.0929 0.0000 ( 3745 PWs) bands (ev): -54.5626 -54.5626 -31.2090 -31.2090 -30.5619 -30.5619 -30.5347 -30.5347 -10.2354 -10.2354 -9.1223 -9.1223 -1.3028 -1.3028 0.1624 0.1624 0.4904 0.4904 2.0058 2.0058 2.4085 2.4085 2.6870 2.6870 3.8309 3.8309 3.9790 3.9790 4.3610 4.3610 6.3959 6.3959 k = 0.0481-0.0836 0.0000 ( 3755 PWs) bands (ev): -54.5628 -54.5628 -31.2085 -31.2085 -30.5617 -30.5617 -30.5336 -30.5336 -10.2539 -10.2539 -9.1284 -9.1284 -1.3243 -1.3243 0.2103 0.2103 0.4850 0.4850 1.9722 1.9722 2.5153 2.5153 2.7553 2.7553 3.8183 3.8183 3.9352 3.9352 4.3270 4.3270 6.4415 6.4415 k = 0.0428-0.0743 0.0000 ( 3755 PWs) bands (ev): -54.5630 -54.5630 -31.2079 -31.2079 -30.5614 -30.5614 -30.5325 -30.5325 -10.2706 -10.2706 -9.1339 -9.1339 -1.3436 -1.3436 0.2562 0.2562 0.4800 0.4800 1.9383 1.9383 2.6192 2.6192 2.8222 2.8222 3.8025 3.8025 3.8905 3.8905 4.2946 4.2946 6.4869 6.4869 k = 0.0374-0.0650 0.0000 ( 3755 PWs) bands (ev): -54.5631 -54.5631 -31.2075 -31.2075 -30.5613 -30.5613 -30.5315 -30.5315 -10.2854 -10.2854 -9.1389 -9.1389 -1.3608 -1.3608 0.2995 0.2995 0.4753 0.4753 1.9052 1.9052 2.7194 2.7194 2.8875 2.8875 3.7829 3.7829 3.8453 3.8453 4.2643 4.2643 6.5309 6.5309 k = 0.0321-0.0557 0.0000 ( 3757 PWs) bands (ev): -54.5632 -54.5632 -31.2070 -31.2070 -30.5611 -30.5611 -30.5307 -30.5307 -10.2982 -10.2982 -9.1431 -9.1431 -1.3757 -1.3757 0.3394 0.3394 0.4712 0.4712 1.8737 1.8737 2.8148 2.8148 2.9507 2.9507 3.7591 3.7591 3.8003 3.8003 4.2368 4.2368 6.5722 6.5722 k = 0.0267-0.0464 0.0000 ( 3757 PWs) bands (ev): -54.5633 -54.5633 -31.2067 -31.2067 -30.5610 -30.5610 -30.5300 -30.5300 -10.3092 -10.3092 -9.1468 -9.1468 -1.3884 -1.3884 0.3749 0.3749 0.4678 0.4678 1.8447 1.8447 2.9038 2.9038 3.0115 3.0115 3.7308 3.7308 3.7561 3.7561 4.2130 4.2130 6.6092 6.6092 k = 0.0214-0.0372 0.0000 ( 3761 PWs) bands (ev): -54.5634 -54.5634 -31.2064 -31.2064 -30.5609 -30.5609 -30.5294 -30.5294 -10.3181 -10.3181 -9.1498 -9.1498 -1.3988 -1.3988 0.4051 0.4051 0.4656 0.4656 1.8193 1.8193 2.9843 2.9843 3.0697 3.0697 3.6989 3.6989 3.7139 3.7139 4.1931 4.1931 6.6397 6.6397 k = 0.0160-0.0279 0.0000 ( 3763 PWs) bands (ev): -54.5635 -54.5635 -31.2062 -31.2062 -30.5608 -30.5608 -30.5289 -30.5289 -10.3251 -10.3251 -9.1521 -9.1521 -1.4069 -1.4069 0.4284 0.4284 0.4651 0.4651 1.7982 1.7982 3.0526 3.0526 3.1244 3.1244 3.6655 3.6655 3.6748 3.6748 4.1776 4.1776 6.6605 6.6605 k = 0.0107-0.0186 0.0000 ( 3767 PWs) bands (ev): -54.5635 -54.5635 -31.2060 -31.2060 -30.5608 -30.5608 -30.5286 -30.5286 -10.3301 -10.3301 -9.1538 -9.1538 -1.4127 -1.4127 0.4424 0.4424 0.4680 0.4680 1.7825 1.7825 3.1046 3.1046 3.1734 3.1734 3.6344 3.6344 3.6411 3.6411 4.1666 4.1666 6.6710 6.6710 k = 0.0053-0.0093 0.0000 ( 3775 PWs) bands (ev): -54.5636 -54.5636 -31.2060 -31.2060 -30.5608 -30.5608 -30.5284 -30.5284 -10.3331 -10.3331 -9.1548 -9.1548 -1.4161 -1.4161 0.4477 0.4477 0.4731 0.4731 1.7727 1.7727 3.1372 3.1372 3.2097 3.2097 3.6101 3.6101 3.6184 3.6184 4.1600 4.1600 6.6757 6.6757 k = 0.0000 0.0000 0.0000 ( 3775 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5608 -30.5608 -30.5283 -30.5283 -10.3341 -10.3341 -9.1551 -9.1551 -1.4173 -1.4173 0.4488 0.4488 0.4756 0.4756 1.7694 1.7694 3.1484 3.1484 3.2235 3.2235 3.6004 3.6004 3.6104 3.6104 4.1578 4.1578 6.6771 6.6771 k = 0.0000 0.0000 0.0000 ( 3775 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5608 -30.5608 -30.5283 -30.5283 -10.3341 -10.3341 -9.1551 -9.1551 -1.4173 -1.4173 0.4488 0.4488 0.4756 0.4756 1.7694 1.7694 3.1484 3.1484 3.2235 3.2235 3.6004 3.6004 3.6104 3.6104 4.1578 4.1578 6.6771 6.6771 k = 0.0093-0.0054-0.0012 ( 3774 PWs) bands (ev): -54.5636 -54.5636 -31.2060 -31.2060 -30.5608 -30.5608 -30.5284 -30.5284 -10.3331 -10.3331 -9.1548 -9.1548 -1.4161 -1.4161 0.4473 0.4473 0.4736 0.4736 1.7727 1.7727 3.1370 3.1370 3.2100 3.2100 3.6099 3.6099 3.6185 3.6185 4.1600 4.1600 6.6751 6.6751 k = 0.0185-0.0108-0.0023 ( 3770 PWs) bands (ev): -54.5635 -54.5635 -31.2061 -31.2061 -30.5608 -30.5608 -30.5286 -30.5286 -10.3301 -10.3301 -9.1538 -9.1538 -1.4127 -1.4127 0.4409 0.4409 0.4695 0.4695 1.7824 1.7824 3.1039 3.1039 3.1743 3.1743 3.6339 3.6339 3.6414 3.6414 4.1667 4.1667 6.6684 6.6684 k = 0.0278-0.0161-0.0035 ( 3765 PWs) bands (ev): -54.5635 -54.5635 -31.2062 -31.2062 -30.5609 -30.5609 -30.5289 -30.5289 -10.3251 -10.3251 -9.1521 -9.1521 -1.4069 -1.4069 0.4261 0.4261 0.4674 0.4674 1.7980 1.7980 3.0512 3.0512 3.1262 3.1262 3.6625 3.6625 3.6773 3.6773 4.1778 4.1778 6.6546 6.6546 k = 0.0370-0.0215-0.0047 ( 3764 PWs) bands (ev): -54.5634 -54.5634 -31.2064 -31.2064 -30.5609 -30.5609 -30.5294 -30.5294 -10.3182 -10.3182 -9.1498 -9.1498 -1.3988 -1.3988 0.4028 0.4028 0.4680 0.4680 1.8189 1.8189 2.9818 2.9818 3.0731 3.0731 3.6902 3.6902 3.7217 3.7217 4.1934 4.1934 6.6318 6.6318 k = 0.0463-0.0269-0.0058 ( 3764 PWs) bands (ev): -54.5633 -54.5633 -31.2067 -31.2067 -30.5610 -30.5610 -30.5300 -30.5300 -10.3092 -10.3092 -9.1468 -9.1468 -1.3884 -1.3884 0.3728 0.3728 0.4702 0.4702 1.8441 1.8441 2.8992 2.8992 3.0180 3.0180 3.7147 3.7147 3.7707 3.7707 4.2132 4.2132 6.6005 6.6005 k = 0.0556-0.0323-0.0070 ( 3764 PWs) bands (ev): -54.5632 -54.5632 -31.2071 -31.2071 -30.5612 -30.5612 -30.5307 -30.5307 -10.2983 -10.2983 -9.1431 -9.1431 -1.3757 -1.3757 0.3373 0.3373 0.4735 0.4735 1.8729 1.8729 2.8071 2.8071 2.9618 2.9618 3.7347 3.7347 3.8221 3.8221 4.2368 4.2368 6.5626 6.5626 k = 0.0648-0.0377-0.0082 ( 3762 PWs) bands (ev): -54.5631 -54.5631 -31.2075 -31.2075 -30.5613 -30.5613 -30.5315 -30.5315 -10.2855 -10.2855 -9.1389 -9.1389 -1.3608 -1.3608 0.2975 0.2975 0.4777 0.4777 1.9041 1.9041 2.7076 2.7076 2.9049 2.9049 3.7497 3.7497 3.8747 3.8747 4.2637 4.2637 6.5198 6.5198 k = 0.0741-0.0431-0.0093 ( 3762 PWs) bands (ev): -54.5630 -54.5630 -31.2079 -31.2079 -30.5615 -30.5615 -30.5325 -30.5325 -10.2708 -10.2708 -9.1340 -9.1340 -1.3437 -1.3437 0.2541 0.2541 0.4825 0.4825 1.9369 1.9369 2.6022 2.6022 2.8477 2.8477 3.7600 3.7600 3.9277 3.9277 4.2929 4.2929 6.4733 6.4733 k = 0.0833-0.0484-0.0105 ( 3760 PWs) bands (ev): -54.5628 -54.5628 -31.2085 -31.2085 -30.5617 -30.5617 -30.5335 -30.5335 -10.2541 -10.2541 -9.1285 -9.1285 -1.3244 -1.3244 0.2080 0.2080 0.4880 0.4880 1.9704 1.9704 2.4922 2.4922 2.7905 2.7905 3.7659 3.7659 3.9804 3.9804 4.3239 4.3239 6.4244 6.4244 k = 0.0926-0.0538-0.0117 ( 3755 PWs) bands (ev): -54.5626 -54.5626 -31.2090 -31.2090 -30.5619 -30.5619 -30.5346 -30.5346 -10.2356 -10.2356 -9.1224 -9.1224 -1.3030 -1.3030 0.1598 0.1598 0.4939 0.4939 2.0036 2.0036 2.3784 2.3784 2.7337 2.7337 3.7680 3.7680 4.0324 4.0324 4.3560 4.3560 6.3741 6.3741 k = 0.1019-0.0592-0.0128 ( 3753 PWs) bands (ev): -54.5624 -54.5624 -31.2097 -31.2097 -30.5622 -30.5622 -30.5359 -30.5359 -10.2153 -10.2153 -9.1157 -9.1157 -1.2794 -1.2794 0.1100 0.1100 0.5004 0.5004 2.0352 2.0352 2.2621 2.2621 2.6774 2.6774 3.7669 3.7669 4.0833 4.0833 4.3885 4.3885 6.3235 6.3235 k = 0.1111-0.0646-0.0140 ( 3752 PWs) bands (ev): -54.5622 -54.5622 -31.2104 -31.2104 -30.5626 -30.5626 -30.5372 -30.5372 -10.1932 -10.1932 -9.1084 -9.1084 -1.2538 -1.2538 0.0590 0.0590 0.5072 0.5072 2.0598 2.0598 2.1484 2.1484 2.6219 2.6219 3.7629 3.7629 4.1330 4.1330 4.4211 4.4211 6.2735 6.2735 k = 0.1204-0.0700-0.0152 ( 3752 PWs) bands (ev): -54.5620 -54.5620 -31.2112 -31.2112 -30.5630 -30.5630 -30.5385 -30.5385 -10.1694 -10.1694 -9.1006 -9.1006 -1.2262 -1.2262 0.0074 0.0074 0.5143 0.5143 2.0057 2.0057 2.1090 2.1090 2.5673 2.5673 3.7565 3.7565 4.1810 4.1810 4.4535 4.4535 6.2251 6.2251 k = 0.1296-0.0754-0.0163 ( 3751 PWs) bands (ev): -54.5617 -54.5617 -31.2120 -31.2120 -30.5635 -30.5635 -30.5399 -30.5399 -10.1438 -10.1438 -9.0923 -9.0923 -1.1967 -1.1967 -0.0447 -0.0447 0.5216 0.5216 1.8862 1.8862 2.1307 2.1307 2.5140 2.5140 3.7480 3.7480 4.2272 4.2272 4.4854 4.4854 6.1791 6.1791 k = 0.1389-0.0807-0.0175 ( 3743 PWs) bands (ev): -54.5615 -54.5615 -31.2128 -31.2128 -30.5640 -30.5640 -30.5412 -30.5412 -10.1166 -10.1166 -9.0835 -9.0835 -1.1654 -1.1654 -0.0968 -0.0968 0.5291 0.5291 1.7611 1.7611 2.1531 2.1531 2.4620 2.4620 3.7375 3.7375 4.2714 4.2714 4.5166 4.5166 6.1363 6.1363 k = 0.1481-0.0861-0.0187 ( 3740 PWs) bands (ev): -54.5612 -54.5612 -31.2137 -31.2137 -30.5647 -30.5647 -30.5426 -30.5426 -10.0878 -10.0878 -9.0742 -9.0742 -1.1323 -1.1323 -0.1487 -0.1487 0.5367 0.5367 1.6342 1.6342 2.1726 2.1726 2.4116 2.4116 3.7253 3.7253 4.3134 4.3134 4.5470 4.5470 6.0976 6.0976 k = 0.1574-0.0915-0.0198 ( 3739 PWs) bands (ev): -54.5609 -54.5609 -31.2147 -31.2147 -30.5655 -30.5655 -30.5440 -30.5440 -10.0574 -10.0574 -9.0644 -9.0644 -1.0975 -1.0975 -0.2002 -0.2002 0.5442 0.5442 1.5064 1.5064 2.1881 2.1881 2.3631 2.3631 3.7115 3.7115 4.3530 4.3530 4.5765 4.5765 6.0635 6.0635 k = 0.1667-0.0969-0.0210 ( 3738 PWs) bands (ev): -54.5606 -54.5606 -31.2157 -31.2157 -30.5664 -30.5664 -30.5453 -30.5453 -10.0256 -10.0256 -9.0543 -9.0543 -1.0613 -1.0613 -0.2512 -0.2512 0.5516 0.5516 1.3782 1.3782 2.1984 2.1984 2.3172 2.3172 3.6963 3.6963 4.3903 4.3903 4.6050 4.6050 6.0347 6.0347 k = 0.1759-0.1023-0.0222 ( 3736 PWs) bands (ev): -54.5603 -54.5603 -31.2167 -31.2167 -30.5675 -30.5675 -30.5465 -30.5465 -9.9923 -9.9923 -9.0437 -9.0437 -1.0238 -1.0238 -0.3013 -0.3013 0.5588 0.5588 1.2501 1.2501 2.2017 2.2017 2.2756 2.2756 3.6797 3.6797 4.4249 4.4249 4.6325 4.6325 6.0118 6.0118 k = 0.1852-0.1076-0.0234 ( 3734 PWs) bands (ev): -54.5600 -54.5600 -31.2178 -31.2178 -30.5687 -30.5687 -30.5476 -30.5476 -9.9577 -9.9577 -9.0328 -9.0328 -0.9851 -0.9851 -0.3504 -0.3504 0.5656 0.5656 1.1225 1.1225 2.1924 2.1924 2.2437 2.2437 3.6621 3.6621 4.4570 4.4570 4.6587 4.6587 5.9951 5.9951 k = 0.1944-0.1130-0.0245 ( 3733 PWs) bands (ev): -54.5597 -54.5597 -31.2189 -31.2189 -30.5700 -30.5700 -30.5486 -30.5486 -9.9219 -9.9219 -9.0216 -9.0216 -0.9457 -0.9457 -0.3984 -0.3984 0.5721 0.5721 0.9959 0.9959 2.1653 2.1653 2.2266 2.2266 3.6434 3.6434 4.4863 4.4863 4.6838 4.6838 5.9849 5.9849 k = 0.2037-0.1184-0.0257 ( 3734 PWs) bands (ev): -54.5594 -54.5594 -31.2201 -31.2201 -30.5715 -30.5715 -30.5495 -30.5495 -9.8848 -9.8848 -9.0100 -9.0100 -0.9058 -0.9058 -0.4449 -0.4449 0.5779 0.5779 0.8708 0.8708 2.1302 2.1302 2.2146 2.2146 3.6239 3.6239 4.5130 4.5130 4.7077 4.7077 5.9814 5.9814 k = 0.2130-0.1238-0.0269 ( 3739 PWs) bands (ev): -54.5591 -54.5591 -31.2213 -31.2213 -30.5732 -30.5732 -30.5503 -30.5503 -9.8467 -9.8467 -8.9982 -8.9982 -0.8663 -0.8663 -0.4895 -0.4895 0.5831 0.5831 0.7476 0.7476 2.0943 2.0943 2.2005 2.2005 3.6038 3.6038 4.5370 4.5370 4.7303 4.7303 5.9847 5.9847 k = 0.2222-0.1292-0.0280 ( 3737 PWs) bands (ev): -54.5587 -54.5587 -31.2225 -31.2225 -30.5750 -30.5750 -30.5510 -30.5510 -9.8075 -9.8075 -8.9862 -8.9862 -0.8282 -0.8282 -0.5315 -0.5315 0.5868 0.5868 0.6277 0.6277 2.0595 2.0595 2.1824 2.1824 3.5833 3.5833 4.5583 4.5583 4.7518 4.7518 5.9945 5.9945 k = 0.2315-0.1346-0.0292 ( 3738 PWs) bands (ev): -54.5584 -54.5584 -31.2237 -31.2237 -30.5769 -30.5769 -30.5516 -30.5516 -9.7675 -9.7675 -8.9740 -8.9740 -0.7939 -0.7939 -0.5690 -0.5690 0.5088 0.5088 0.5921 0.5921 2.0266 2.0266 2.1599 2.1599 3.5625 3.5625 4.5771 4.5771 4.7721 4.7721 6.0108 6.0108 k = 0.2407-0.1399-0.0304 ( 3740 PWs) bands (ev): -54.5581 -54.5581 -31.2250 -31.2250 -30.5789 -30.5789 -30.5522 -30.5522 -9.7267 -9.7267 -8.9616 -8.9616 -0.7688 -0.7688 -0.5974 -0.5974 0.3959 0.3959 0.5947 0.5947 1.9957 1.9957 2.1331 2.1331 3.5417 3.5417 4.5934 4.5934 4.7913 4.7913 6.0331 6.0331 k = 0.2500-0.1453-0.0315 ( 3744 PWs) bands (ev): -54.5577 -54.5577 -31.2263 -31.2263 -30.5809 -30.5809 -30.5526 -30.5526 -9.6852 -9.6852 -8.9491 -8.9491 -0.7624 -0.7624 -0.6081 -0.6081 0.2883 0.2883 0.5966 0.5966 1.9669 1.9669 2.1020 2.1020 3.5210 3.5210 4.6073 4.6073 4.8095 4.8095 6.0610 6.0610 k = 0.2593-0.1507-0.0327 ( 3744 PWs) bands (ev): -54.5574 -54.5574 -31.2275 -31.2275 -30.5830 -30.5830 -30.5530 -30.5530 -9.6431 -9.6431 -8.9365 -8.9365 -0.7794 -0.7794 -0.5983 -0.5983 0.1877 0.1877 0.5975 0.5975 1.9403 1.9403 2.0672 2.0672 3.5005 3.5005 4.6191 4.6191 4.8268 4.8268 6.0940 6.0940 k = 0.2685-0.1561-0.0339 ( 3743 PWs) bands (ev): -54.5570 -54.5570 -31.2288 -31.2288 -30.5852 -30.5852 -30.5533 -30.5533 -9.6006 -9.6006 -8.9238 -8.9238 -0.8117 -0.8117 -0.5782 -0.5782 0.0968 0.0968 0.5974 0.5974 1.9158 1.9158 2.0292 2.0292 3.4805 3.4805 4.6287 4.6287 4.8433 4.8433 6.1317 6.1317 k = 0.2778-0.1615-0.0350 ( 3741 PWs) bands (ev): -54.5567 -54.5567 -31.2301 -31.2301 -30.5873 -30.5873 -30.5536 -30.5536 -9.5578 -9.5578 -8.9111 -8.9111 -0.8517 -0.8517 -0.5588 -0.5588 0.0190 0.0190 0.5964 0.5964 1.8930 1.8930 1.9885 1.9885 3.4610 3.4610 4.6365 4.6365 4.8589 4.8589 6.1733 6.1733 k = 0.2870-0.1669-0.0362 ( 3741 PWs) bands (ev): -54.5564 -54.5564 -31.2313 -31.2313 -30.5895 -30.5895 -30.5539 -30.5539 -9.5149 -9.5149 -8.8985 -8.8985 -0.8967 -0.8967 -0.5474 -0.5474 -0.0412 -0.0412 0.5943 0.5943 1.8711 1.8711 1.9465 1.9465 3.4420 3.4420 4.6425 4.6425 4.8738 4.8738 6.2185 6.2185 k = 0.2963-0.1722-0.0374 ( 3740 PWs) bands (ev): -54.5560 -54.5560 -31.2326 -31.2326 -30.5916 -30.5916 -30.5541 -30.5541 -9.4719 -9.4719 -8.8858 -8.8858 -0.9457 -0.9457 -0.5494 -0.5494 -0.0793 -0.0793 0.5912 0.5912 1.8482 1.8482 1.9057 1.9057 3.4237 3.4237 4.6471 4.6471 4.8880 4.8880 6.2665 6.2665 k = 0.3056-0.1776-0.0385 ( 3739 PWs) bands (ev): -54.5557 -54.5557 -31.2338 -31.2338 -30.5938 -30.5938 -30.5542 -30.5542 -9.4292 -9.4292 -8.8733 -8.8733 -0.9988 -0.9988 -0.5660 -0.5660 -0.0940 -0.0940 0.5873 0.5873 1.8188 1.8188 1.8718 1.8718 3.4059 3.4059 4.6503 4.6503 4.9014 4.9014 6.3168 6.3168 k = 0.3148-0.1830-0.0397 ( 3737 PWs) bands (ev): -54.5554 -54.5554 -31.2351 -31.2351 -30.5959 -30.5959 -30.5544 -30.5544 -9.3867 -9.3867 -8.8608 -8.8608 -1.0562 -1.0562 -0.5939 -0.5939 -0.0886 -0.0886 0.5825 0.5825 1.7792 1.7792 1.8491 1.8491 3.3889 3.3889 4.6523 4.6523 4.9141 4.9141 6.3689 6.3689 k = 0.3241-0.1884-0.0409 ( 3734 PWs) bands (ev): -54.5551 -54.5551 -31.2363 -31.2363 -30.5979 -30.5979 -30.5545 -30.5545 -9.3448 -9.3448 -8.8485 -8.8485 -1.1176 -1.1176 -0.6274 -0.6274 -0.0689 -0.0689 0.5769 0.5769 1.7333 1.7333 1.8340 1.8340 3.3725 3.3725 4.6533 4.6533 4.9261 4.9261 6.4220 6.4220 k = 0.3333-0.1938-0.0420 ( 3731 PWs) bands (ev): -54.5548 -54.5548 -31.2374 -31.2374 -30.5999 -30.5999 -30.5546 -30.5546 -9.3036 -9.3036 -8.8363 -8.8363 -1.1825 -1.1825 -0.6616 -0.6616 -0.0404 -0.0404 0.5708 0.5708 1.6852 1.6852 1.8229 1.8229 3.3567 3.3567 4.6534 4.6534 4.9373 4.9373 6.4755 6.4755 k = 0.3426-0.1991-0.0432 ( 3733 PWs) bands (ev): -54.5545 -54.5545 -31.2386 -31.2386 -30.6018 -30.6018 -30.5547 -30.5547 -9.2633 -9.2633 -8.8244 -8.8244 -1.2502 -1.2502 -0.6938 -0.6938 -0.0070 -0.0070 0.5640 0.5640 1.6367 1.6367 1.8143 1.8143 3.3416 3.3416 4.6529 4.6529 4.9478 4.9478 6.5276 6.5276 k = 0.3519-0.2045-0.0444 ( 3732 PWs) bands (ev): -54.5542 -54.5542 -31.2397 -31.2397 -30.6037 -30.6037 -30.5548 -30.5548 -9.2241 -9.2241 -8.8126 -8.8126 -1.3194 -1.3194 -0.7227 -0.7227 0.0288 0.0288 0.5569 0.5569 1.5889 1.5889 1.8077 1.8077 3.3271 3.3271 4.6518 4.6518 4.9575 4.9575 6.5668 6.5668 k = 0.3611-0.2099-0.0455 ( 3727 PWs) bands (ev): -54.5539 -54.5539 -31.2408 -31.2408 -30.6054 -30.6054 -30.5548 -30.5548 -9.1862 -9.1862 -8.8010 -8.8010 -1.3890 -1.3890 -0.7478 -0.7478 0.0653 0.0653 0.5495 0.5495 1.5424 1.5424 1.8026 1.8026 3.3133 3.3133 4.6502 4.6502 4.9663 4.9663 6.5829 6.5829 k = 0.3704-0.2153-0.0467 ( 3720 PWs) bands (ev): -54.5537 -54.5537 -31.2418 -31.2418 -30.6071 -30.6071 -30.5549 -30.5549 -9.1498 -9.1498 -8.7897 -8.7897 -1.4580 -1.4580 -0.7693 -0.7693 0.1014 0.1014 0.5419 0.5419 1.4979 1.4979 1.7988 1.7988 3.3000 3.3000 4.6484 4.6484 4.9744 4.9744 6.5943 6.5943 k = 0.3796-0.2207-0.0479 ( 3717 PWs) bands (ev): -54.5534 -54.5534 -31.2427 -31.2427 -30.6087 -30.6087 -30.5549 -30.5549 -9.1152 -9.1152 -8.7786 -8.7786 -1.5254 -1.5254 -0.7874 -0.7874 0.1360 0.1360 0.5343 0.5343 1.4559 1.4559 1.7960 1.7960 3.2874 3.2874 4.6463 4.6463 4.9816 4.9816 6.6045 6.6045 k = 0.3889-0.2261-0.0490 ( 3717 PWs) bands (ev): -54.5532 -54.5532 -31.2436 -31.2436 -30.6102 -30.6102 -30.5550 -30.5550 -9.0825 -9.0825 -8.7677 -8.7677 -1.5903 -1.5903 -0.8026 -0.8026 0.1686 0.1686 0.5267 0.5267 1.4168 1.4168 1.7942 1.7942 3.2755 3.2755 4.6442 4.6442 4.9880 4.9880 6.6141 6.6141 k = 0.3981-0.2314-0.0502 ( 3712 PWs) bands (ev): -54.5530 -54.5530 -31.2445 -31.2445 -30.6116 -30.6116 -30.5550 -30.5550 -9.0519 -9.0519 -8.7572 -8.7572 -1.6521 -1.6521 -0.8151 -0.8151 0.1985 0.1985 0.5194 0.5194 1.3812 1.3812 1.7931 1.7931 3.2642 3.2642 4.6419 4.6419 4.9936 4.9936 6.6230 6.6230 k = 0.4074-0.2368-0.0514 ( 3713 PWs) bands (ev): -54.5528 -54.5528 -31.2453 -31.2453 -30.6129 -30.6129 -30.5550 -30.5550 -9.0237 -9.0237 -8.7470 -8.7470 -1.7103 -1.7103 -0.8252 -0.8252 0.2255 0.2255 0.5123 0.5123 1.3492 1.3492 1.7925 1.7925 3.2537 3.2537 4.6397 4.6397 4.9985 4.9985 6.6314 6.6314 k = 0.4167-0.2422-0.0525 ( 3719 PWs) bands (ev): -54.5526 -54.5526 -31.2460 -31.2460 -30.6141 -30.6141 -30.5551 -30.5551 -8.9980 -8.9980 -8.7372 -8.7372 -1.7642 -1.7642 -0.8334 -0.8334 0.2491 0.2491 0.5057 0.5057 1.3210 1.3210 1.7924 1.7924 3.2438 3.2438 4.6376 4.6376 5.0026 5.0026 6.6391 6.6391 k = 0.4259-0.2476-0.0537 ( 3723 PWs) bands (ev): -54.5525 -54.5525 -31.2467 -31.2467 -30.6152 -30.6152 -30.5551 -30.5551 -8.9750 -8.9750 -8.7279 -8.7279 -1.8135 -1.8135 -0.8398 -0.8398 0.2694 0.2694 0.4995 0.4995 1.2968 1.2968 1.7926 1.7926 3.2348 3.2348 4.6355 4.6355 5.0060 5.0060 6.6461 6.6461 k = 0.4352-0.2530-0.0549 ( 3721 PWs) bands (ev): -54.5523 -54.5523 -31.2473 -31.2473 -30.6162 -30.6162 -30.5551 -30.5551 -8.9546 -8.9546 -8.7191 -8.7191 -1.8578 -1.8578 -0.8448 -0.8448 0.2862 0.2862 0.4939 0.4939 1.2766 1.2766 1.7931 1.7931 3.2266 3.2266 4.6337 4.6337 5.0088 5.0088 6.6523 6.6523 k = 0.4444-0.2584-0.0560 ( 3724 PWs) bands (ev): -54.5522 -54.5522 -31.2479 -31.2479 -30.6170 -30.6170 -30.5551 -30.5551 -8.9371 -8.9371 -8.7110 -8.7110 -1.8967 -1.8967 -0.8486 -0.8486 0.2998 0.2998 0.4889 0.4889 1.2601 1.2601 1.7936 1.7936 3.2194 3.2194 4.6320 4.6320 5.0111 5.0111 6.6578 6.6578 k = 0.4537-0.2637-0.0572 ( 3719 PWs) bands (ev): -54.5521 -54.5521 -31.2483 -31.2483 -30.6177 -30.6177 -30.5551 -30.5551 -8.9223 -8.9223 -8.7037 -8.7037 -1.9302 -1.9302 -0.8514 -0.8514 0.3104 0.3104 0.4846 0.4846 1.2470 1.2470 1.7942 1.7942 3.2131 3.2131 4.6305 4.6305 5.0128 5.0128 6.6625 6.6625 k = 0.4630-0.2691-0.0584 ( 3722 PWs) bands (ev): -54.5520 -54.5520 -31.2487 -31.2487 -30.6183 -30.6183 -30.5551 -30.5551 -8.9104 -8.9104 -8.6975 -8.6975 -1.9578 -1.9578 -0.8534 -0.8534 0.3183 0.3183 0.4810 0.4810 1.2371 1.2371 1.7948 1.7948 3.2079 3.2079 4.6293 4.6293 5.0142 5.0142 6.6664 6.6664 k = 0.4722-0.2745-0.0595 ( 3724 PWs) bands (ev): -54.5519 -54.5519 -31.2490 -31.2490 -30.6188 -30.6188 -30.5552 -30.5552 -8.9011 -8.9011 -8.6924 -8.6924 -1.9795 -1.9795 -0.8547 -0.8547 0.3240 0.3240 0.4782 0.4782 1.2299 1.2299 1.7953 1.7953 3.2037 3.2037 4.6284 4.6284 5.0152 5.0152 6.6694 6.6694 k = 0.4815-0.2799-0.0607 ( 3723 PWs) bands (ev): -54.5519 -54.5519 -31.2492 -31.2492 -30.6191 -30.6191 -30.5552 -30.5552 -8.8946 -8.8946 -8.6887 -8.6887 -1.9951 -1.9951 -0.8556 -0.8556 0.3278 0.3278 0.4762 0.4762 1.2251 1.2251 1.7957 1.7957 3.2007 3.2007 4.6277 4.6277 5.0158 5.0158 6.6716 6.6716 k = 0.4907-0.2853-0.0619 ( 3725 PWs) bands (ev): -54.5519 -54.5519 -31.2493 -31.2493 -30.6193 -30.6193 -30.5552 -30.5552 -8.8907 -8.8907 -8.6864 -8.6864 -2.0045 -2.0045 -0.8561 -0.8561 0.3299 0.3299 0.4750 0.4750 1.2223 1.2223 1.7960 1.7960 3.1989 3.1989 4.6272 4.6272 5.0162 5.0162 6.6729 6.6729 k = 0.5000-0.2906-0.0630 ( 3726 PWs) bands (ev): -54.5518 -54.5518 -31.2493 -31.2493 -30.6194 -30.6194 -30.5552 -30.5552 -8.8894 -8.8894 -8.6856 -8.6856 -2.0076 -2.0076 -0.8563 -0.8563 0.3306 0.3306 0.4746 0.4746 1.2214 1.2214 1.7961 1.7961 3.1983 3.1983 4.6271 4.6271 5.0163 5.0163 6.6734 6.6734 k = 0.5000-0.2906 0.1343 ( 3728 PWs) bands (ev): -54.5518 -54.5518 -31.2493 -31.2493 -30.6194 -30.6194 -30.5552 -30.5552 -8.8900 -8.8900 -8.6849 -8.6849 -2.0064 -2.0064 -0.8579 -0.8579 0.3189 0.3189 0.4747 0.4747 1.2396 1.2396 1.7955 1.7955 3.1916 3.1916 4.6271 4.6271 5.0166 5.0166 6.6756 6.6756 k = 0.4909-0.2854 0.1318 ( 3732 PWs) bands (ev): -54.5519 -54.5519 -31.2493 -31.2493 -30.6193 -30.6193 -30.5552 -30.5552 -8.8913 -8.8913 -8.6857 -8.6857 -2.0033 -2.0033 -0.8577 -0.8577 0.3183 0.3183 0.4751 0.4751 1.2404 1.2404 1.7954 1.7954 3.1922 3.1922 4.6273 4.6273 5.0166 5.0166 6.6752 6.6752 k = 0.4818-0.2801 0.1294 ( 3731 PWs) bands (ev): -54.5519 -54.5519 -31.2492 -31.2492 -30.6191 -30.6191 -30.5552 -30.5552 -8.8950 -8.8950 -8.6879 -8.6879 -1.9943 -1.9943 -0.8573 -0.8573 0.3166 0.3166 0.4763 0.4763 1.2428 1.2428 1.7952 1.7952 3.1939 3.1939 4.6277 4.6277 5.0164 5.0164 6.6739 6.6739 k = 0.4727-0.2748 0.1269 ( 3732 PWs) bands (ev): -54.5519 -54.5519 -31.2490 -31.2490 -30.6188 -30.6188 -30.5552 -30.5552 -8.9013 -8.9013 -8.6915 -8.6915 -1.9793 -1.9793 -0.8564 -0.8564 0.3134 0.3134 0.4783 0.4783 1.2471 1.2471 1.7948 1.7948 3.1967 3.1967 4.6283 4.6283 5.0161 5.0161 6.6718 6.6718 k = 0.4636-0.2695 0.1245 ( 3736 PWs) bands (ev): -54.5520 -54.5520 -31.2487 -31.2487 -30.6184 -30.6184 -30.5552 -30.5552 -8.9102 -8.9102 -8.6965 -8.6965 -1.9584 -1.9584 -0.8552 -0.8552 0.3085 0.3085 0.4810 0.4810 1.2536 1.2536 1.7943 1.7943 3.2006 3.2006 4.6292 4.6292 5.0156 5.0156 6.6689 6.6689 k = 0.4545-0.2642 0.1221 ( 3738 PWs) bands (ev): -54.5521 -54.5521 -31.2484 -31.2484 -30.6178 -30.6178 -30.5552 -30.5552 -8.9217 -8.9217 -8.7025 -8.7025 -1.9318 -1.9318 -0.8533 -0.8533 0.3016 0.3016 0.4845 0.4845 1.2625 1.2625 1.7937 1.7937 3.2055 3.2055 4.6304 4.6304 5.0149 5.0149 6.6651 6.6651 k = 0.4455-0.2589 0.1196 ( 3736 PWs) bands (ev): -54.5522 -54.5522 -31.2480 -31.2480 -30.6171 -30.6171 -30.5552 -30.5552 -8.9358 -8.9358 -8.7096 -8.7096 -1.8996 -1.8996 -0.8507 -0.8507 0.2923 0.2923 0.4886 0.4886 1.2742 1.2742 1.7931 1.7931 3.2114 3.2114 4.6318 4.6318 5.0139 5.0139 6.6605 6.6605 k = 0.4364-0.2537 0.1172 ( 3739 PWs) bands (ev): -54.5523 -54.5523 -31.2475 -31.2475 -30.6163 -30.6163 -30.5552 -30.5552 -8.9527 -8.9527 -8.7175 -8.7175 -1.8620 -1.8620 -0.8471 -0.8471 0.2803 0.2803 0.4935 0.4935 1.2891 1.2891 1.7926 1.7926 3.2183 3.2183 4.6334 4.6334 5.0126 5.0126 6.6552 6.6552 k = 0.4273-0.2484 0.1147 ( 3737 PWs) bands (ev): -54.5525 -54.5525 -31.2469 -31.2469 -30.6154 -30.6154 -30.5552 -30.5552 -8.9722 -8.9722 -8.7261 -8.7261 -1.8193 -1.8193 -0.8424 -0.8424 0.2652 0.2652 0.4989 0.4989 1.3076 1.3076 1.7922 1.7922 3.2260 3.2260 4.6352 4.6352 5.0109 5.0109 6.6491 6.6491 k = 0.4182-0.2431 0.1123 ( 3738 PWs) bands (ev): -54.5526 -54.5526 -31.2462 -31.2462 -30.6144 -30.6144 -30.5552 -30.5552 -8.9944 -8.9944 -8.7353 -8.7353 -1.7717 -1.7717 -0.8363 -0.8363 0.2469 0.2469 0.5049 0.5049 1.3297 1.3297 1.7919 1.7919 3.2345 3.2345 4.6371 4.6371 5.0087 5.0087 6.6422 6.6422 k = 0.4091-0.2378 0.1098 ( 3735 PWs) bands (ev): -54.5528 -54.5528 -31.2455 -31.2455 -30.6132 -30.6132 -30.5551 -30.5551 -9.0192 -9.0192 -8.7449 -8.7449 -1.7197 -1.7197 -0.8286 -0.8286 0.2253 0.2253 0.5113 0.5113 1.3557 1.3557 1.7920 1.7920 3.2438 3.2438 4.6392 4.6392 5.0061 5.0061 6.6347 6.6347 k = 0.4000-0.2325 0.1074 ( 3740 PWs) bands (ev): -54.5530 -54.5530 -31.2447 -31.2447 -30.6120 -30.6120 -30.5551 -30.5551 -9.0464 -9.0464 -8.7549 -8.7549 -1.6635 -1.6635 -0.8190 -0.8190 0.2005 0.2005 0.5182 0.5182 1.3854 1.3854 1.7925 1.7925 3.2538 3.2538 4.6414 4.6414 5.0028 5.0028 6.6265 6.6265 k = 0.3909-0.2272 0.1050 ( 3740 PWs) bands (ev): -54.5532 -54.5532 -31.2439 -31.2439 -30.6106 -30.6106 -30.5551 -30.5551 -9.0758 -9.0758 -8.7652 -8.7652 -1.6036 -1.6036 -0.8071 -0.8071 0.1727 0.1727 0.5253 0.5253 1.4187 1.4187 1.7935 1.7935 3.2645 3.2645 4.6436 4.6436 4.9989 4.9989 6.6175 6.6175 k = 0.3818-0.2219 0.1025 ( 3739 PWs) bands (ev): -54.5534 -54.5534 -31.2430 -31.2430 -30.6091 -30.6091 -30.5551 -30.5551 -9.1074 -9.1074 -8.7758 -8.7758 -1.5407 -1.5407 -0.7927 -0.7927 0.1422 0.1422 0.5327 0.5327 1.4554 1.4554 1.7951 1.7951 3.2759 3.2759 4.6457 4.6457 4.9944 4.9944 6.6078 6.6078 k = 0.3727-0.2167 0.1001 ( 3741 PWs) bands (ev): -54.5536 -54.5536 -31.2421 -31.2421 -30.6076 -30.6076 -30.5550 -30.5550 -9.1409 -9.1409 -8.7867 -8.7867 -1.4753 -1.4753 -0.7754 -0.7754 0.1094 0.1094 0.5402 0.5402 1.4951 1.4951 1.7976 1.7976 3.2879 3.2879 4.6477 4.6477 4.9891 4.9891 6.5962 6.5962 k = 0.3636-0.2114 0.0976 ( 3741 PWs) bands (ev): -54.5539 -54.5539 -31.2411 -31.2411 -30.6059 -30.6059 -30.5549 -30.5549 -9.1762 -9.1762 -8.7978 -8.7978 -1.4082 -1.4082 -0.7549 -0.7549 0.0750 0.0750 0.5476 0.5476 1.5373 1.5373 1.8011 1.8011 3.3005 3.3005 4.6496 4.6496 4.9830 4.9830 6.5736 6.5736 k = 0.3545-0.2061 0.0952 ( 3746 PWs) bands (ev): -54.5541 -54.5541 -31.2401 -31.2401 -30.6042 -30.6042 -30.5549 -30.5549 -9.2130 -9.2130 -8.8091 -8.8091 -1.3403 -1.3403 -0.7308 -0.7308 0.0397 0.0397 0.5550 0.5550 1.5816 1.5816 1.8058 1.8058 3.3138 3.3138 4.6512 4.6512 4.9762 4.9762 6.5260 6.5260 k = 0.3455-0.2008 0.0928 ( 3742 PWs) bands (ev): -54.5544 -54.5544 -31.2390 -31.2390 -30.6024 -30.6024 -30.5548 -30.5548 -9.2511 -9.2511 -8.8207 -8.8207 -1.2725 -1.2725 -0.7030 -0.7030 0.0045 0.0045 0.5621 0.5621 1.6275 1.6275 1.8119 1.8119 3.3277 3.3277 4.6524 4.6524 4.9686 4.9686 6.4724 6.4724 k = 0.3364-0.1955 0.0903 ( 3741 PWs) bands (ev): -54.5547 -54.5547 -31.2378 -31.2378 -30.6005 -30.6005 -30.5547 -30.5547 -9.2903 -9.2903 -8.8324 -8.8324 -1.2060 -1.2060 -0.6715 -0.6715 -0.0291 -0.0291 0.5688 0.5688 1.6742 1.6742 1.8197 1.8197 3.3423 3.3423 4.6531 4.6531 4.9602 4.9602 6.4182 6.4182 k = 0.3273-0.1902 0.0879 ( 3739 PWs) bands (ev): -54.5550 -54.5550 -31.2367 -31.2367 -30.5986 -30.5986 -30.5546 -30.5546 -9.3305 -9.3305 -8.8443 -8.8443 -1.1417 -1.1417 -0.6373 -0.6373 -0.0592 -0.0592 0.5750 0.5750 1.7209 1.7209 1.8298 1.8298 3.3575 3.3575 4.6532 4.6532 4.9509 4.9509 6.3644 6.3644 k = 0.3182-0.1850 0.0854 ( 3741 PWs) bands (ev): -54.5553 -54.5553 -31.2355 -31.2355 -30.5966 -30.5966 -30.5545 -30.5545 -9.3714 -9.3714 -8.8564 -8.8564 -1.0808 -1.0808 -0.6025 -0.6025 -0.0824 -0.0824 0.5807 0.5807 1.7661 1.7661 1.8433 1.8433 3.3734 3.3734 4.6525 4.6525 4.9408 4.9408 6.3116 6.3116 k = 0.3091-0.1797 0.0830 ( 3741 PWs) bands (ev): -54.5556 -54.5556 -31.2343 -31.2343 -30.5946 -30.5946 -30.5543 -30.5543 -9.4129 -9.4129 -8.8686 -8.8686 -1.0236 -1.0236 -0.5709 -0.5709 -0.0942 -0.0942 0.5857 0.5857 1.8067 1.8067 1.8629 1.8629 3.3900 3.3900 4.6509 4.6509 4.9298 4.9298 6.2604 6.2604 k = 0.3000-0.1744 0.0806 ( 3745 PWs) bands (ev): -54.5559 -54.5559 -31.2331 -31.2331 -30.5925 -30.5925 -30.5542 -30.5542 -9.4547 -9.4547 -8.8809 -8.8809 -0.9705 -0.9705 -0.5481 -0.5481 -0.0888 -0.0888 0.5899 0.5899 1.8382 1.8382 1.8926 1.8926 3.4073 3.4073 4.6483 4.6483 4.9179 4.9179 6.2112 6.2112 k = 0.2909-0.1691 0.0781 ( 3745 PWs) bands (ev): -54.5562 -54.5562 -31.2319 -31.2319 -30.5904 -30.5904 -30.5540 -30.5540 -9.4968 -9.4968 -8.8933 -8.8933 -0.9215 -0.9215 -0.5389 -0.5389 -0.0614 -0.0614 0.5933 0.5933 1.8619 1.8619 1.9307 1.9307 3.4253 3.4253 4.6444 4.6444 4.9051 4.9051 6.1646 6.1646 k = 0.2818-0.1638 0.0757 ( 3742 PWs) bands (ev): -54.5566 -54.5566 -31.2306 -31.2306 -30.5883 -30.5883 -30.5538 -30.5538 -9.5390 -9.5390 -8.9057 -8.9057 -0.8763 -0.8763 -0.5438 -0.5438 -0.0113 -0.0113 0.5957 0.5957 1.8832 1.8832 1.9715 1.9715 3.4439 3.4439 4.6391 4.6391 4.8913 4.8913 6.1211 6.1211 k = 0.2727-0.1585 0.0732 ( 3746 PWs) bands (ev): -54.5569 -54.5569 -31.2294 -31.2294 -30.5862 -30.5862 -30.5535 -30.5535 -9.5811 -9.5811 -8.9182 -8.9182 -0.8355 -0.8355 -0.5593 -0.5593 0.0581 0.0581 0.5972 0.5972 1.9050 1.9050 2.0117 2.0117 3.4632 3.4632 4.6323 4.6323 4.8765 4.8765 6.0812 6.0812 k = 0.2636-0.1532 0.0708 ( 3742 PWs) bands (ev): -54.5572 -54.5572 -31.2281 -31.2281 -30.5840 -30.5840 -30.5532 -30.5532 -9.6230 -9.6230 -8.9306 -8.9306 -0.8005 -0.8005 -0.5791 -0.5791 0.1421 0.1421 0.5977 0.5977 1.9283 1.9283 2.0497 2.0497 3.4831 3.4831 4.6237 4.6237 4.8607 4.8607 6.0454 6.0454 k = 0.2545-0.1480 0.0683 ( 3741 PWs) bands (ev): -54.5575 -54.5575 -31.2269 -31.2269 -30.5819 -30.5819 -30.5528 -30.5528 -9.6645 -9.6645 -8.9431 -8.9431 -0.7756 -0.7756 -0.5952 -0.5952 0.2368 0.2368 0.5972 0.5972 1.9534 1.9534 2.0849 2.0849 3.5034 3.5034 4.6132 4.6132 4.8437 4.8437 6.0141 6.0141 k = 0.2455-0.1427 0.0659 ( 3740 PWs) bands (ev): -54.5579 -54.5579 -31.2256 -31.2256 -30.5799 -30.5799 -30.5524 -30.5524 -9.7055 -9.7055 -8.9554 -8.9554 -0.7685 -0.7685 -0.5971 -0.5971 0.3394 0.3394 0.5959 0.5959 1.9806 1.9806 2.1167 2.1167 3.5242 3.5242 4.6006 4.6006 4.8256 4.8256 5.9879 5.9879 k = 0.2364-0.1374 0.0635 ( 3743 PWs) bands (ev): -54.5582 -54.5582 -31.2244 -31.2244 -30.5779 -30.5779 -30.5520 -30.5520 -9.7460 -9.7460 -8.9676 -8.9676 -0.7821 -0.7821 -0.5801 -0.5801 0.4479 0.4479 0.5936 0.5936 2.0098 2.0098 2.1447 2.1447 3.5451 3.5451 4.5858 4.5858 4.8063 4.8063 5.9672 5.9672 k = 0.2273-0.1321 0.0610 ( 3741 PWs) bands (ev): -54.5586 -54.5586 -31.2232 -31.2232 -30.5760 -30.5760 -30.5514 -30.5514 -9.7857 -9.7857 -8.9797 -8.9797 -0.8097 -0.8097 -0.5496 -0.5496 0.5601 0.5601 0.5915 0.5915 2.0411 2.0411 2.1686 2.1686 3.5661 3.5661 4.5687 4.5687 4.7858 4.7858 5.9522 5.9522 k = 0.2182-0.1268 0.0586 ( 3743 PWs) bands (ev): -54.5589 -54.5589 -31.2220 -31.2220 -30.5742 -30.5742 -30.5508 -30.5508 -9.8246 -9.8246 -8.9916 -8.9916 -0.8442 -0.8442 -0.5119 -0.5119 0.5856 0.5856 0.6789 0.6789 2.0742 2.0742 2.1883 2.1883 3.5870 3.5870 4.5492 4.5492 4.7639 4.7639 5.9434 5.9434 k = 0.2091-0.1215 0.0561 ( 3743 PWs) bands (ev): -54.5592 -54.5592 -31.2208 -31.2208 -30.5725 -30.5725 -30.5500 -30.5500 -9.8627 -9.8627 -9.0034 -9.0034 -0.8817 -0.8817 -0.4703 -0.4703 0.5810 0.5810 0.7983 0.7983 2.1088 2.1088 2.2039 2.2039 3.6076 3.6076 4.5271 4.5271 4.7408 4.7408 5.9409 5.9409 k = 0.2000-0.1163 0.0537 ( 3749 PWs) bands (ev): -54.5595 -54.5595 -31.2197 -31.2197 -30.5710 -30.5710 -30.5492 -30.5492 -9.8997 -9.8997 -9.0148 -9.0148 -0.9204 -0.9204 -0.4262 -0.4262 0.5757 0.5757 0.9202 0.9202 2.1439 2.1439 2.2165 2.2165 3.6277 3.6277 4.5025 4.5025 4.7165 4.7165 5.9447 5.9447 k = 0.1909-0.1110 0.0513 ( 3751 PWs) bands (ev): -54.5598 -54.5598 -31.2186 -31.2186 -30.5695 -30.5695 -30.5483 -30.5483 -9.9356 -9.9356 -9.0261 -9.0261 -0.9592 -0.9592 -0.3803 -0.3803 0.5697 0.5697 1.0438 1.0438 2.1758 2.1758 2.2294 2.2294 3.6471 3.6471 4.4753 4.4753 4.6909 4.6909 5.9550 5.9550 k = 0.1818-0.1057 0.0488 ( 3749 PWs) bands (ev): -54.5602 -54.5602 -31.2175 -31.2175 -30.5683 -30.5683 -30.5472 -30.5472 -9.9704 -9.9704 -9.0370 -9.0370 -0.9976 -0.9976 -0.3329 -0.3329 0.5632 0.5632 1.1685 1.1685 2.1948 2.1948 2.2525 2.2525 3.6655 3.6655 4.4455 4.4455 4.6642 4.6642 5.9714 5.9714 k = 0.1727-0.1004 0.0464 ( 3741 PWs) bands (ev): -54.5605 -54.5605 -31.2164 -31.2164 -30.5671 -30.5671 -30.5461 -30.5461 -10.0039 -10.0039 -9.0476 -9.0476 -1.0352 -1.0352 -0.2845 -0.2845 0.5564 0.5564 1.2941 1.2941 2.1978 2.1978 2.2889 2.2889 3.6830 3.6830 4.4131 4.4131 4.6363 4.6363 5.9939 5.9939 k = 0.1636-0.0951 0.0439 ( 3746 PWs) bands (ev): -54.5607 -54.5607 -31.2154 -31.2154 -30.5661 -30.5661 -30.5449 -30.5449 -10.0361 -10.0361 -9.0578 -9.0578 -1.0717 -1.0717 -0.2350 -0.2350 0.5492 0.5492 1.4199 1.4199 2.1916 2.1916 2.3317 2.3317 3.6992 3.6992 4.3783 4.3783 4.6075 4.6075 6.0219 6.0219 k = 0.1545-0.0898 0.0415 ( 3749 PWs) bands (ev): -54.5610 -54.5610 -31.2144 -31.2144 -30.5653 -30.5653 -30.5436 -30.5436 -10.0669 -10.0669 -9.0676 -9.0676 -1.1069 -1.1069 -0.1849 -0.1849 0.5419 0.5419 1.5457 1.5457 2.1797 2.1797 2.3778 2.3778 3.7141 3.7141 4.3409 4.3409 4.5777 4.5777 6.0552 6.0552 k = 0.1455-0.0846 0.0391 ( 3750 PWs) bands (ev): -54.5613 -54.5613 -31.2135 -31.2135 -30.5645 -30.5645 -30.5422 -30.5422 -10.0963 -10.0963 -9.0770 -9.0770 -1.1406 -1.1406 -0.1341 -0.1341 0.5345 0.5345 1.6710 1.6710 2.1634 2.1634 2.4260 2.4260 3.7275 3.7275 4.3013 4.3013 4.5471 4.5471 6.0931 6.0931 k = 0.1364-0.0793 0.0366 ( 3752 PWs) bands (ev): -54.5616 -54.5616 -31.2126 -31.2126 -30.5639 -30.5639 -30.5409 -30.5409 -10.1241 -10.1241 -9.0860 -9.0860 -1.1727 -1.1727 -0.0831 -0.0831 0.5271 0.5271 1.7952 1.7952 2.1435 2.1435 2.4760 2.4760 3.7393 3.7393 4.2594 4.2594 4.5158 4.5158 6.1350 6.1350 k = 0.1273-0.0740 0.0342 ( 3755 PWs) bands (ev): -54.5618 -54.5618 -31.2118 -31.2118 -30.5634 -30.5634 -30.5395 -30.5395 -10.1504 -10.1504 -9.0945 -9.0945 -1.2032 -1.2032 -0.0318 -0.0318 0.5198 0.5198 1.9172 1.9172 2.1213 2.1213 2.5274 2.5274 3.7493 3.7493 4.2155 4.2155 4.4838 4.4838 6.1802 6.1802 k = 0.1182-0.0687 0.0317 ( 3754 PWs) bands (ev): -54.5620 -54.5620 -31.2110 -31.2110 -30.5629 -30.5629 -30.5382 -30.5382 -10.1751 -10.1751 -9.1026 -9.1026 -1.2318 -1.2318 0.0192 0.0192 0.5126 0.5126 2.0296 2.0296 2.1042 2.1042 2.5801 2.5801 3.7574 3.7574 4.1697 4.1697 4.4514 4.4514 6.2281 6.2281 k = 0.1091-0.0634 0.0293 ( 3755 PWs) bands (ev): -54.5623 -54.5623 -31.2103 -31.2103 -30.5625 -30.5625 -30.5369 -30.5369 -10.1982 -10.1982 -9.1101 -9.1101 -1.2586 -1.2586 0.0699 0.0699 0.5057 0.5057 2.0531 2.0531 2.1718 2.1718 2.6339 2.6339 3.7633 3.7633 4.1222 4.1222 4.4186 4.4186 6.2779 6.2779 k = 0.1000-0.0581 0.0269 ( 3755 PWs) bands (ev): -54.5625 -54.5625 -31.2096 -31.2096 -30.5622 -30.5622 -30.5356 -30.5356 -10.2195 -10.2195 -9.1171 -9.1171 -1.2835 -1.2835 0.1198 0.1198 0.4991 0.4991 2.0264 2.0264 2.2854 2.2854 2.6886 2.6886 3.7668 3.7668 4.0732 4.0732 4.3858 4.3858 6.3287 6.3287 k = 0.0909-0.0528 0.0244 ( 3757 PWs) bands (ev): -54.5626 -54.5626 -31.2089 -31.2089 -30.5619 -30.5619 -30.5344 -30.5344 -10.2391 -10.2391 -9.1236 -9.1236 -1.3063 -1.3063 0.1685 0.1685 0.4928 0.4928 1.9953 1.9953 2.3993 2.3993 2.7440 2.7440 3.7674 3.7674 4.0230 4.0230 4.3531 4.3531 6.3797 6.3797 k = 0.0818-0.0476 0.0220 ( 3758 PWs) bands (ev): -54.5628 -54.5628 -31.2084 -31.2084 -30.5616 -30.5616 -30.5333 -30.5333 -10.2570 -10.2570 -9.1294 -9.1294 -1.3271 -1.3271 0.2156 0.2156 0.4870 0.4870 1.9629 1.9629 2.5105 2.5105 2.7999 2.7999 3.7648 3.7648 3.9718 3.9718 4.3212 4.3212 6.4299 6.4299 k = 0.0727-0.0423 0.0195 ( 3756 PWs) bands (ev): -54.5630 -54.5630 -31.2078 -31.2078 -30.5614 -30.5614 -30.5323 -30.5323 -10.2730 -10.2730 -9.1348 -9.1348 -1.3459 -1.3459 0.2605 0.2605 0.4818 0.4818 1.9305 1.9305 2.6179 2.6179 2.8560 2.8560 3.7585 3.7585 3.9200 3.9200 4.2904 4.2904 6.4785 6.4785 k = 0.0636-0.0370 0.0171 ( 3757 PWs) bands (ev): -54.5631 -54.5631 -31.2074 -31.2074 -30.5613 -30.5613 -30.5314 -30.5314 -10.2872 -10.2872 -9.1395 -9.1395 -1.3625 -1.3625 0.3027 0.3027 0.4771 0.4771 1.8987 1.8987 2.7206 2.7206 2.9122 2.9122 3.7479 3.7479 3.8680 3.8680 4.2615 4.2615 6.5243 6.5243 k = 0.0545-0.0317 0.0146 ( 3758 PWs) bands (ev): -54.5632 -54.5632 -31.2070 -31.2070 -30.5611 -30.5611 -30.5306 -30.5306 -10.2996 -10.2996 -9.1436 -9.1436 -1.3770 -1.3770 0.3413 0.3413 0.4731 0.4731 1.8686 1.8686 2.8175 2.8175 2.9679 2.9679 3.7327 3.7327 3.8164 3.8164 4.2351 4.2351 6.5663 6.5663 k = 0.0455-0.0264 0.0122 ( 3763 PWs) bands (ev): -54.5633 -54.5633 -31.2067 -31.2067 -30.5610 -30.5610 -30.5299 -30.5299 -10.3101 -10.3101 -9.1471 -9.1471 -1.3892 -1.3892 0.3757 0.3757 0.4700 0.4700 1.8410 1.8410 2.9072 2.9072 3.0230 3.0230 3.7126 3.7126 3.7661 3.7661 4.2119 4.2119 6.6033 6.6033 k = 0.0364-0.0211 0.0098 ( 3763 PWs) bands (ev): -54.5634 -54.5634 -31.2064 -31.2064 -30.5609 -30.5609 -30.5293 -30.5293 -10.3187 -10.3187 -9.1500 -9.1500 -1.3993 -1.3993 0.4048 0.4048 0.4679 0.4679 1.8167 1.8167 2.9873 2.9873 3.0770 3.0770 3.6883 3.6883 3.7183 3.7183 4.1925 4.1925 6.6336 6.6336 k = 0.0273-0.0159 0.0073 ( 3766 PWs) bands (ev): -54.5635 -54.5635 -31.2062 -31.2062 -30.5609 -30.5609 -30.5289 -30.5289 -10.3255 -10.3255 -9.1522 -9.1522 -1.4072 -1.4072 0.4272 0.4272 0.4675 0.4675 1.7967 1.7967 3.0546 3.0546 3.1290 3.1290 3.6610 3.6610 3.6751 3.6751 4.1773 4.1773 6.6555 6.6555 k = 0.0182-0.0106 0.0049 ( 3768 PWs) bands (ev): -54.5635 -54.5635 -31.2060 -31.2060 -30.5608 -30.5608 -30.5286 -30.5286 -10.3303 -10.3303 -9.1538 -9.1538 -1.4128 -1.4128 0.4413 0.4413 0.4697 0.4697 1.7818 1.7818 3.1055 3.1055 3.1759 3.1759 3.6329 3.6329 3.6403 3.6403 4.1664 4.1664 6.6687 6.6687 k = 0.0091-0.0053 0.0024 ( 3777 PWs) bands (ev): -54.5636 -54.5636 -31.2060 -31.2060 -30.5608 -30.5608 -30.5284 -30.5284 -10.3332 -10.3332 -9.1548 -9.1548 -1.4162 -1.4162 0.4474 0.4474 0.4736 0.4736 1.7725 1.7725 3.1374 3.1374 3.2104 3.2104 3.6095 3.6095 3.6183 3.6183 4.1600 4.1600 6.6752 6.6752 k = 0.0000 0.0000 0.0000 ( 3775 PWs) bands (ev): -54.5636 -54.5636 -31.2059 -31.2059 -30.5608 -30.5608 -30.5283 -30.5283 -10.3341 -10.3341 -9.1551 -9.1551 -1.4173 -1.4173 0.4488 0.4488 0.4756 0.4756 1.7694 1.7694 3.1484 3.1484 3.2235 3.2235 3.6004 3.6004 3.6104 3.6104 4.1578 4.1578 6.6771 6.6771 Writing output data file TiS2.save init_run : 2.98s CPU 14.18s WALL ( 1 calls) electrons : 285.63s CPU 290.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.70s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 285.61s CPU 290.36s WALL ( 1 calls) v_of_rho : 0.37s CPU 1.00s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.35s CPU 0.59s WALL ( 1 calls) newd : 0.41s CPU 0.71s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.25s WALL ( 432 calls) cegterg : 257.66s CPU 259.67s WALL ( 593 calls) Called by sum_band: Called by *egterg: h_psi : 140.93s CPU 146.82s WALL ( 10489 calls) s_psi : 14.76s CPU 15.19s WALL ( 10489 calls) g_psi : 0.37s CPU 0.42s WALL ( 9464 calls) cdiaghg : 69.82s CPU 68.08s WALL ( 9896 calls) cegterg:over : 22.80s CPU 20.16s WALL ( 9464 calls) cegterg:upda : 2.85s CPU 5.22s WALL ( 9464 calls) cegterg:last : 3.36s CPU 4.11s WALL ( 2040 calls) Called by h_psi: h_psi:vloc : 114.47s CPU 119.20s WALL ( 10489 calls) h_psi:vnl : 26.38s CPU 27.24s WALL ( 10489 calls) add_vuspsi : 8.14s CPU 11.28s WALL ( 10489 calls) General routines calbec : 18.21s CPU 15.90s WALL ( 10489 calls) fft : 0.66s CPU 1.43s WALL ( 19 calls) ffts : 0.00s CPU 0.06s WALL ( 4 calls) fftw : 106.42s CPU 110.02s WALL ( 786460 calls) interpolate : 0.03s CPU 0.10s WALL ( 4 calls) davcio : 0.03s CPU 0.89s WALL ( 864 calls) Parallel routines fft_scatter : 69.03s CPU 70.17s WALL ( 786483 calls) PWSCF : 5m36.92s CPU 6m56.72s WALL This run was terminated on: 19:39:15 31May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=