Program PWSCF v.5.1.1 starts on 20Jul2015 at 1: 3:18 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: ./PI2.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 28 27 7 995 920 140 Max 29 28 8 999 942 147 Sum 1377 1311 375 47851 44667 6901 bravais-lattice index = 14 lattice parameter (alat) = 8.4301 a.u. unit-cell volume = 1468.8692 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.430068 celldm(2)= 1.579018 celldm(3)= 1.646716 celldm(4)= 0.160743 celldm(5)= 0.278153 celldm(6)= 0.142974 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.225759 1.562796 0.000000 ) a(3) = ( 0.458039 0.201277 1.568873 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.144459 -0.273421 ) b(2) = ( 0.000000 0.639879 -0.082093 ) b(3) = ( 0.000000 0.000000 0.637400 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 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= 241 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.5000000 -0.0722293 -0.1367105), wk = 0.0041494 k( 2) = ( 0.4864865 -0.0702771 -0.1330156), wk = 0.0041494 k( 3) = ( 0.4729730 -0.0683250 -0.1293207), wk = 0.0041494 k( 4) = ( 0.4594595 -0.0663728 -0.1256259), wk = 0.0041494 k( 5) = ( 0.4459459 -0.0644207 -0.1219310), wk = 0.0041494 k( 6) = ( 0.4324324 -0.0624686 -0.1182361), wk = 0.0041494 k( 7) = ( 0.4189189 -0.0605164 -0.1145412), wk = 0.0041494 k( 8) = ( 0.4054054 -0.0585643 -0.1108464), wk = 0.0041494 k( 9) = ( 0.3918919 -0.0566121 -0.1071515), wk = 0.0041494 k( 10) = ( 0.3783784 -0.0546600 -0.1034566), wk = 0.0041494 k( 11) = ( 0.3648649 -0.0527078 -0.0997617), wk = 0.0041494 k( 12) = ( 0.3513514 -0.0507557 -0.0960668), wk = 0.0041494 k( 13) = ( 0.3378378 -0.0488036 -0.0923720), wk = 0.0041494 k( 14) = ( 0.3243243 -0.0468514 -0.0886771), wk = 0.0041494 k( 15) = ( 0.3108108 -0.0448993 -0.0849822), wk = 0.0041494 k( 16) = ( 0.2972973 -0.0429471 -0.0812873), wk = 0.0041494 k( 17) = ( 0.2837838 -0.0409950 -0.0775924), wk = 0.0041494 k( 18) = ( 0.2702703 -0.0390428 -0.0738976), wk = 0.0041494 k( 19) = ( 0.2567568 -0.0370907 -0.0702027), wk = 0.0041494 k( 20) = ( 0.2432432 -0.0351386 -0.0665078), wk = 0.0041494 k( 21) = ( 0.2297297 -0.0331864 -0.0628129), wk = 0.0041494 k( 22) = ( 0.2162162 -0.0312343 -0.0591181), wk = 0.0041494 k( 23) = ( 0.2027027 -0.0292821 -0.0554232), wk = 0.0041494 k( 24) = ( 0.1891892 -0.0273300 -0.0517283), wk = 0.0041494 k( 25) = ( 0.1756757 -0.0253779 -0.0480334), wk = 0.0041494 k( 26) = ( 0.1621622 -0.0234257 -0.0443385), wk = 0.0041494 k( 27) = ( 0.1486486 -0.0214736 -0.0406437), wk = 0.0041494 k( 28) = ( 0.1351351 -0.0195214 -0.0369488), wk = 0.0041494 k( 29) = ( 0.1216216 -0.0175693 -0.0332539), wk = 0.0041494 k( 30) = ( 0.1081081 -0.0156171 -0.0295590), wk = 0.0041494 k( 31) = ( 0.0945946 -0.0136650 -0.0258641), wk = 0.0041494 k( 32) = ( 0.0810811 -0.0117129 -0.0221693), wk = 0.0041494 k( 33) = ( 0.0675676 -0.0097607 -0.0184744), wk = 0.0041494 k( 34) = ( 0.0540540 -0.0078086 -0.0147795), wk = 0.0041494 k( 35) = ( 0.0405405 -0.0058564 -0.0110846), wk = 0.0041494 k( 36) = ( 0.0270270 -0.0039043 -0.0073898), wk = 0.0041494 k( 37) = ( 0.0135135 -0.0019521 -0.0036949), wk = 0.0041494 k( 38) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 39) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 40) = ( 0.0000000 0.0139104 -0.0017846), wk = 0.0041494 k( 41) = ( 0.0000000 0.0278208 -0.0035693), wk = 0.0041494 k( 42) = ( 0.0000000 0.0417312 -0.0053539), wk = 0.0041494 k( 43) = ( 0.0000000 0.0556416 -0.0071385), wk = 0.0041494 k( 44) = ( 0.0000000 0.0695520 -0.0089231), wk = 0.0041494 k( 45) = ( 0.0000000 0.0834625 -0.0107078), wk = 0.0041494 k( 46) = ( 0.0000000 0.0973729 -0.0124924), wk = 0.0041494 k( 47) = ( 0.0000000 0.1112833 -0.0142770), wk = 0.0041494 k( 48) = ( 0.0000000 0.1251937 -0.0160616), wk = 0.0041494 k( 49) = ( 0.0000000 0.1391041 -0.0178463), wk = 0.0041494 k( 50) = ( 0.0000000 0.1530145 -0.0196309), wk = 0.0041494 k( 51) = ( 0.0000000 0.1669249 -0.0214155), wk = 0.0041494 k( 52) = ( 0.0000000 0.1808353 -0.0232001), wk = 0.0041494 k( 53) = ( 0.0000000 0.1947457 -0.0249848), wk = 0.0041494 k( 54) = ( 0.0000000 0.2086561 -0.0267694), wk = 0.0041494 k( 55) = ( 0.0000000 0.2225665 -0.0285540), wk = 0.0041494 k( 56) = ( 0.0000000 0.2364770 -0.0303386), wk = 0.0041494 k( 57) = ( 0.0000000 0.2503874 -0.0321233), wk = 0.0041494 k( 58) = ( 0.0000000 0.2642978 -0.0339079), wk = 0.0041494 k( 59) = ( 0.0000000 0.2782082 -0.0356925), wk = 0.0041494 k( 60) = ( 0.0000000 0.2921186 -0.0374771), wk = 0.0041494 k( 61) = ( 0.0000000 0.3060290 -0.0392618), wk = 0.0041494 k( 62) = ( 0.0000000 0.3199394 -0.0410464), wk = 0.0041494 k( 63) = ( 0.5000000 0.2477101 -0.1777569), wk = 0.0041494 k( 64) = ( 0.4880952 0.2418123 -0.1735246), wk = 0.0041494 k( 65) = ( 0.4761905 0.2359144 -0.1692923), wk = 0.0041494 k( 66) = ( 0.4642857 0.2300166 -0.1650600), wk = 0.0041494 k( 67) = ( 0.4523810 0.2241187 -0.1608277), wk = 0.0041494 k( 68) = ( 0.4404762 0.2182208 -0.1565954), wk = 0.0041494 k( 69) = ( 0.4285714 0.2123230 -0.1523631), wk = 0.0041494 k( 70) = ( 0.4166667 0.2064251 -0.1481307), wk = 0.0041494 k( 71) = ( 0.4047619 0.2005273 -0.1438984), wk = 0.0041494 k( 72) = ( 0.3928571 0.1946294 -0.1396661), wk = 0.0041494 k( 73) = ( 0.3809524 0.1887315 -0.1354338), wk = 0.0041494 k( 74) = ( 0.3690476 0.1828337 -0.1312015), wk = 0.0041494 k( 75) = ( 0.3571429 0.1769358 -0.1269692), wk = 0.0041494 k( 76) = ( 0.3452381 0.1710380 -0.1227369), wk = 0.0041494 k( 77) = ( 0.3333333 0.1651401 -0.1185046), wk = 0.0041494 k( 78) = ( 0.3214286 0.1592422 -0.1142723), wk = 0.0041494 k( 79) = ( 0.3095238 0.1533444 -0.1100400), wk = 0.0041494 k( 80) = ( 0.2976190 0.1474465 -0.1058077), wk = 0.0041494 k( 81) = ( 0.2857143 0.1415487 -0.1015754), wk = 0.0041494 k( 82) = ( 0.2738095 0.1356508 -0.0973431), wk = 0.0041494 k( 83) = ( 0.2619048 0.1297529 -0.0931108), wk = 0.0041494 k( 84) = ( 0.2500000 0.1238551 -0.0888784), wk = 0.0041494 k( 85) = ( 0.2380952 0.1179572 -0.0846461), wk = 0.0041494 k( 86) = ( 0.2261905 0.1120594 -0.0804138), wk = 0.0041494 k( 87) = ( 0.2142857 0.1061615 -0.0761815), wk = 0.0041494 k( 88) = ( 0.2023810 0.1002636 -0.0719492), wk = 0.0041494 k( 89) = ( 0.1904762 0.0943658 -0.0677169), wk = 0.0041494 k( 90) = ( 0.1785714 0.0884679 -0.0634846), wk = 0.0041494 k( 91) = ( 0.1666667 0.0825700 -0.0592523), wk = 0.0041494 k( 92) = ( 0.1547619 0.0766722 -0.0550200), wk = 0.0041494 k( 93) = ( 0.1428571 0.0707743 -0.0507877), wk = 0.0041494 k( 94) = ( 0.1309524 0.0648765 -0.0465554), wk = 0.0041494 k( 95) = ( 0.1190476 0.0589786 -0.0423231), wk = 0.0041494 k( 96) = ( 0.1071429 0.0530807 -0.0380908), wk = 0.0041494 k( 97) = ( 0.0952381 0.0471829 -0.0338585), wk = 0.0041494 k( 98) = ( 0.0833333 0.0412850 -0.0296261), wk = 0.0041494 k( 99) = ( 0.0714286 0.0353872 -0.0253938), wk = 0.0041494 k( 100) = ( 0.0595238 0.0294893 -0.0211615), wk = 0.0041494 k( 101) = ( 0.0476191 0.0235914 -0.0169292), wk = 0.0041494 k( 102) = ( 0.0357143 0.0176936 -0.0126969), wk = 0.0041494 k( 103) = ( 0.0238095 0.0117957 -0.0084646), wk = 0.0041494 k( 104) = ( 0.0119048 0.0058979 -0.0042323), wk = 0.0041494 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 107) = ( 0.0000000 0.0000000 0.0138565), wk = 0.0041494 k( 108) = ( 0.0000000 0.0000000 0.0277131), wk = 0.0041494 k( 109) = ( 0.0000000 0.0000000 0.0415696), wk = 0.0041494 k( 110) = ( 0.0000000 0.0000000 0.0554261), wk = 0.0041494 k( 111) = ( 0.0000000 0.0000000 0.0692826), wk = 0.0041494 k( 112) = ( 0.0000000 0.0000000 0.0831392), wk = 0.0041494 k( 113) = ( 0.0000000 0.0000000 0.0969957), wk = 0.0041494 k( 114) = ( 0.0000000 0.0000000 0.1108522), wk = 0.0041494 k( 115) = ( 0.0000000 0.0000000 0.1247088), wk = 0.0041494 k( 116) = ( 0.0000000 0.0000000 0.1385653), wk = 0.0041494 k( 117) = ( 0.0000000 0.0000000 0.1524218), wk = 0.0041494 k( 118) = ( 0.0000000 0.0000000 0.1662784), wk = 0.0041494 k( 119) = ( 0.0000000 0.0000000 0.1801349), wk = 0.0041494 k( 120) = ( 0.0000000 0.0000000 0.1939914), wk = 0.0041494 k( 121) = ( 0.0000000 0.0000000 0.2078480), wk = 0.0041494 k( 122) = ( 0.0000000 0.0000000 0.2217045), wk = 0.0041494 k( 123) = ( 0.0000000 0.0000000 0.2355610), wk = 0.0041494 k( 124) = ( 0.0000000 0.0000000 0.2494175), wk = 0.0041494 k( 125) = ( 0.0000000 0.0000000 0.2632741), wk = 0.0041494 k( 126) = ( 0.0000000 0.0000000 0.2771306), wk = 0.0041494 k( 127) = ( 0.0000000 0.0000000 0.2909871), wk = 0.0041494 k( 128) = ( 0.0000000 0.0000000 0.3048437), wk = 0.0041494 k( 129) = ( 0.0000000 0.0000000 0.3187002), wk = 0.0041494 k( 130) = ( 0.5000000 -0.0722293 0.1819897), wk = 0.0041494 k( 131) = ( 0.4868421 -0.0703285 0.1772005), wk = 0.0041494 k( 132) = ( 0.4736842 -0.0684277 0.1724113), wk = 0.0041494 k( 133) = ( 0.4605263 -0.0665270 0.1676221), wk = 0.0041494 k( 134) = ( 0.4473684 -0.0646262 0.1628329), wk = 0.0041494 k( 135) = ( 0.4342105 -0.0627254 0.1580437), wk = 0.0041494 k( 136) = ( 0.4210526 -0.0608246 0.1532545), wk = 0.0041494 k( 137) = ( 0.4078947 -0.0589239 0.1484653), wk = 0.0041494 k( 138) = ( 0.3947368 -0.0570231 0.1436761), wk = 0.0041494 k( 139) = ( 0.3815789 -0.0551223 0.1388869), wk = 0.0041494 k( 140) = ( 0.3684211 -0.0532216 0.1340977), wk = 0.0041494 k( 141) = ( 0.3552632 -0.0513208 0.1293085), wk = 0.0041494 k( 142) = ( 0.3421053 -0.0494200 0.1245193), wk = 0.0041494 k( 143) = ( 0.3289474 -0.0475193 0.1197301), wk = 0.0041494 k( 144) = ( 0.3157895 -0.0456185 0.1149409), wk = 0.0041494 k( 145) = ( 0.3026316 -0.0437177 0.1101517), wk = 0.0041494 k( 146) = ( 0.2894737 -0.0418169 0.1053624), wk = 0.0041494 k( 147) = ( 0.2763158 -0.0399162 0.1005732), wk = 0.0041494 k( 148) = ( 0.2631579 -0.0380154 0.0957840), wk = 0.0041494 k( 149) = ( 0.2500000 -0.0361146 0.0909948), wk = 0.0041494 k( 150) = ( 0.2368421 -0.0342139 0.0862056), wk = 0.0041494 k( 151) = ( 0.2236842 -0.0323131 0.0814164), wk = 0.0041494 k( 152) = ( 0.2105263 -0.0304123 0.0766272), wk = 0.0041494 k( 153) = ( 0.1973684 -0.0285116 0.0718380), wk = 0.0041494 k( 154) = ( 0.1842105 -0.0266108 0.0670488), wk = 0.0041494 k( 155) = ( 0.1710526 -0.0247100 0.0622596), wk = 0.0041494 k( 156) = ( 0.1578947 -0.0228092 0.0574704), wk = 0.0041494 k( 157) = ( 0.1447368 -0.0209085 0.0526812), wk = 0.0041494 k( 158) = ( 0.1315790 -0.0190077 0.0478920), wk = 0.0041494 k( 159) = ( 0.1184210 -0.0171069 0.0431028), wk = 0.0041494 k( 160) = ( 0.1052632 -0.0152062 0.0383136), wk = 0.0041494 k( 161) = ( 0.0921053 -0.0133054 0.0335244), wk = 0.0041494 k( 162) = ( 0.0789474 -0.0114046 0.0287352), wk = 0.0041494 k( 163) = ( 0.0657895 -0.0095039 0.0239460), wk = 0.0041494 k( 164) = ( 0.0526316 -0.0076031 0.0191568), wk = 0.0041494 k( 165) = ( 0.0394737 -0.0057023 0.0143676), wk = 0.0041494 k( 166) = ( 0.0263158 -0.0038015 0.0095784), wk = 0.0041494 k( 167) = ( 0.0131579 -0.0019008 0.0047892), wk = 0.0041494 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 170) = ( 0.0000000 0.0106646 0.0092551), wk = 0.0041494 k( 171) = ( 0.0000000 0.0213293 0.0185103), wk = 0.0041494 k( 172) = ( 0.0000000 0.0319939 0.0277654), wk = 0.0041494 k( 173) = ( 0.0000000 0.0426586 0.0370205), wk = 0.0041494 k( 174) = ( 0.0000000 0.0533232 0.0462756), wk = 0.0041494 k( 175) = ( 0.0000000 0.0639879 0.0555308), wk = 0.0041494 k( 176) = ( 0.0000000 0.0746525 0.0647859), wk = 0.0041494 k( 177) = ( 0.0000000 0.0853172 0.0740410), wk = 0.0041494 k( 178) = ( 0.0000000 0.0959818 0.0832961), wk = 0.0041494 k( 179) = ( 0.0000000 0.1066465 0.0925513), wk = 0.0041494 k( 180) = ( 0.0000000 0.1173111 0.1018064), wk = 0.0041494 k( 181) = ( 0.0000000 0.1279758 0.1110615), wk = 0.0041494 k( 182) = ( 0.0000000 0.1386404 0.1203167), wk = 0.0041494 k( 183) = ( 0.0000000 0.1493051 0.1295718), wk = 0.0041494 k( 184) = ( 0.0000000 0.1599697 0.1388269), wk = 0.0041494 k( 185) = ( 0.0000000 0.1706344 0.1480820), wk = 0.0041494 k( 186) = ( 0.0000000 0.1812990 0.1573372), wk = 0.0041494 k( 187) = ( 0.0000000 0.1919636 0.1665923), wk = 0.0041494 k( 188) = ( 0.0000000 0.2026283 0.1758474), wk = 0.0041494 k( 189) = ( 0.0000000 0.2132929 0.1851025), wk = 0.0041494 k( 190) = ( 0.0000000 0.2239576 0.1943577), wk = 0.0041494 k( 191) = ( 0.0000000 0.2346222 0.2036128), wk = 0.0041494 k( 192) = ( 0.0000000 0.2452869 0.2128679), wk = 0.0041494 k( 193) = ( 0.0000000 0.2559515 0.2221230), wk = 0.0041494 k( 194) = ( 0.0000000 0.2666162 0.2313782), wk = 0.0041494 k( 195) = ( 0.0000000 0.2772808 0.2406333), wk = 0.0041494 k( 196) = ( 0.0000000 0.2879455 0.2498884), wk = 0.0041494 k( 197) = ( 0.0000000 0.2986101 0.2591436), wk = 0.0041494 k( 198) = ( 0.0000000 0.3092748 0.2683987), wk = 0.0041494 k( 199) = ( 0.0000000 0.3199394 0.2776538), wk = 0.0041494 k( 200) = ( 0.5000000 0.2477101 0.1409433), wk = 0.0041494 k( 201) = ( 0.4878049 0.2416684 0.1375057), wk = 0.0041494 k( 202) = ( 0.4756098 0.2356267 0.1340680), wk = 0.0041494 k( 203) = ( 0.4634146 0.2295850 0.1306304), wk = 0.0041494 k( 204) = ( 0.4512195 0.2235433 0.1271927), wk = 0.0041494 k( 205) = ( 0.4390244 0.2175016 0.1237551), wk = 0.0041494 k( 206) = ( 0.4268293 0.2114599 0.1203174), wk = 0.0041494 k( 207) = ( 0.4146341 0.2054182 0.1168798), wk = 0.0041494 k( 208) = ( 0.4024390 0.1993765 0.1134422), wk = 0.0041494 k( 209) = ( 0.3902439 0.1933347 0.1100045), wk = 0.0041494 k( 210) = ( 0.3780488 0.1872930 0.1065669), wk = 0.0041494 k( 211) = ( 0.3658537 0.1812513 0.1031292), wk = 0.0041494 k( 212) = ( 0.3536585 0.1752096 0.0996916), wk = 0.0041494 k( 213) = ( 0.3414634 0.1691679 0.0962540), wk = 0.0041494 k( 214) = ( 0.3292683 0.1631262 0.0928163), wk = 0.0041494 k( 215) = ( 0.3170732 0.1570845 0.0893787), wk = 0.0041494 k( 216) = ( 0.3048781 0.1510428 0.0859410), wk = 0.0041494 k( 217) = ( 0.2926829 0.1450011 0.0825034), wk = 0.0041494 k( 218) = ( 0.2804878 0.1389593 0.0790658), wk = 0.0041494 k( 219) = ( 0.2682927 0.1329176 0.0756281), wk = 0.0041494 k( 220) = ( 0.2560976 0.1268759 0.0721905), wk = 0.0041494 k( 221) = ( 0.2439024 0.1208342 0.0687528), wk = 0.0041494 k( 222) = ( 0.2317073 0.1147925 0.0653152), wk = 0.0041494 k( 223) = ( 0.2195122 0.1087508 0.0618775), wk = 0.0041494 k( 224) = ( 0.2073171 0.1027091 0.0584399), wk = 0.0041494 k( 225) = ( 0.1951219 0.0966674 0.0550023), wk = 0.0041494 k( 226) = ( 0.1829268 0.0906257 0.0515646), wk = 0.0041494 k( 227) = ( 0.1707317 0.0845840 0.0481270), wk = 0.0041494 k( 228) = ( 0.1585366 0.0785422 0.0446893), wk = 0.0041494 k( 229) = ( 0.1463415 0.0725005 0.0412517), wk = 0.0041494 k( 230) = ( 0.1341463 0.0664588 0.0378141), wk = 0.0041494 k( 231) = ( 0.1219512 0.0604171 0.0343764), wk = 0.0041494 k( 232) = ( 0.1097561 0.0543754 0.0309388), wk = 0.0041494 k( 233) = ( 0.0975610 0.0483337 0.0275011), wk = 0.0041494 k( 234) = ( 0.0853658 0.0422920 0.0240635), wk = 0.0041494 k( 235) = ( 0.0731707 0.0362503 0.0206258), wk = 0.0041494 k( 236) = ( 0.0609756 0.0302086 0.0171882), wk = 0.0041494 k( 237) = ( 0.0487805 0.0241668 0.0137506), wk = 0.0041494 k( 238) = ( 0.0365854 0.0181251 0.0103129), wk = 0.0041494 k( 239) = ( 0.0243902 0.0120834 0.0068753), wk = 0.0041494 k( 240) = ( 0.0121951 0.0060417 0.0034376), wk = 0.0041494 k( 241) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 cryst. coord. k( 1) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0041494 k( 2) = ( 0.4864865 -0.0000000 0.0000000), wk = 0.0041494 k( 3) = ( 0.4729730 0.0000000 0.0000000), wk = 0.0041494 k( 4) = ( 0.4594595 -0.0000000 -0.0000000), wk = 0.0041494 k( 5) = ( 0.4459459 -0.0000000 0.0000000), wk = 0.0041494 k( 6) = ( 0.4324324 -0.0000000 0.0000000), wk = 0.0041494 k( 7) = ( 0.4189189 0.0000000 0.0000000), wk = 0.0041494 k( 8) = ( 0.4054054 -0.0000000 -0.0000000), wk = 0.0041494 k( 9) = ( 0.3918919 -0.0000000 0.0000000), wk = 0.0041494 k( 10) = ( 0.3783784 0.0000000 0.0000000), wk = 0.0041494 k( 11) = ( 0.3648649 -0.0000000 0.0000000), wk = 0.0041494 k( 12) = ( 0.3513514 -0.0000000 0.0000000), wk = 0.0041494 k( 13) = ( 0.3378378 -0.0000000 0.0000000), wk = 0.0041494 k( 14) = ( 0.3243243 0.0000000 0.0000000), wk = 0.0041494 k( 15) = ( 0.3108108 0.0000000 0.0000000), wk = 0.0041494 k( 16) = ( 0.2972973 -0.0000000 0.0000000), wk = 0.0041494 k( 17) = ( 0.2837838 -0.0000000 0.0000000), wk = 0.0041494 k( 18) = ( 0.2702703 -0.0000000 0.0000000), wk = 0.0041494 k( 19) = ( 0.2567568 -0.0000000 -0.0000000), wk = 0.0041494 k( 20) = ( 0.2432432 0.0000000 0.0000000), wk = 0.0041494 k( 21) = ( 0.2297297 -0.0000000 -0.0000000), wk = 0.0041494 k( 22) = ( 0.2162162 0.0000000 0.0000000), wk = 0.0041494 k( 23) = ( 0.2027027 -0.0000000 0.0000000), wk = 0.0041494 k( 24) = ( 0.1891892 0.0000000 0.0000000), wk = 0.0041494 k( 25) = ( 0.1756757 -0.0000000 0.0000000), wk = 0.0041494 k( 26) = ( 0.1621622 0.0000000 0.0000000), wk = 0.0041494 k( 27) = ( 0.1486486 -0.0000000 0.0000000), wk = 0.0041494 k( 28) = ( 0.1351351 -0.0000000 0.0000000), wk = 0.0041494 k( 29) = ( 0.1216216 0.0000000 0.0000000), wk = 0.0041494 k( 30) = ( 0.1081081 0.0000000 0.0000000), wk = 0.0041494 k( 31) = ( 0.0945946 -0.0000000 0.0000000), wk = 0.0041494 k( 32) = ( 0.0810811 0.0000000 0.0000000), wk = 0.0041494 k( 33) = ( 0.0675676 -0.0000000 0.0000000), wk = 0.0041494 k( 34) = ( 0.0540540 -0.0000000 0.0000000), wk = 0.0041494 k( 35) = ( 0.0405405 0.0000000 0.0000000), wk = 0.0041494 k( 36) = ( 0.0270270 0.0000000 0.0000000), wk = 0.0041494 k( 37) = ( 0.0135135 -0.0000000 0.0000000), wk = 0.0041494 k( 38) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 39) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 40) = ( 0.0000000 0.0217391 0.0000000), wk = 0.0041494 k( 41) = ( 0.0000000 0.0434783 0.0000000), wk = 0.0041494 k( 42) = ( 0.0000000 0.0652174 0.0000000), wk = 0.0041494 k( 43) = ( 0.0000000 0.0869565 0.0000000), wk = 0.0041494 k( 44) = ( 0.0000000 0.1086957 0.0000000), wk = 0.0041494 k( 45) = ( 0.0000000 0.1304348 0.0000000), wk = 0.0041494 k( 46) = ( 0.0000000 0.1521739 0.0000000), wk = 0.0041494 k( 47) = ( 0.0000000 0.1739130 0.0000000), wk = 0.0041494 k( 48) = ( 0.0000000 0.1956522 0.0000000), wk = 0.0041494 k( 49) = ( 0.0000000 0.2173913 0.0000000), wk = 0.0041494 k( 50) = ( 0.0000000 0.2391304 0.0000000), wk = 0.0041494 k( 51) = ( 0.0000000 0.2608696 0.0000000), wk = 0.0041494 k( 52) = ( 0.0000000 0.2826087 0.0000000), wk = 0.0041494 k( 53) = ( 0.0000000 0.3043478 0.0000000), wk = 0.0041494 k( 54) = ( 0.0000000 0.3260870 0.0000000), wk = 0.0041494 k( 55) = ( 0.0000000 0.3478261 0.0000000), wk = 0.0041494 k( 56) = ( 0.0000000 0.3695652 0.0000000), wk = 0.0041494 k( 57) = ( 0.0000000 0.3913044 0.0000000), wk = 0.0041494 k( 58) = ( 0.0000000 0.4130435 0.0000000), wk = 0.0041494 k( 59) = ( 0.0000000 0.4347826 0.0000000), wk = 0.0041494 k( 60) = ( 0.0000000 0.4565217 0.0000000), wk = 0.0041494 k( 61) = ( 0.0000000 0.4782609 0.0000000), wk = 0.0041494 k( 62) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0041494 k( 63) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0041494 k( 64) = ( 0.4880952 0.4880952 0.0000000), wk = 0.0041494 k( 65) = ( 0.4761905 0.4761905 0.0000000), wk = 0.0041494 k( 66) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0041494 k( 67) = ( 0.4523810 0.4523809 0.0000000), wk = 0.0041494 k( 68) = ( 0.4404762 0.4404762 0.0000000), wk = 0.0041494 k( 69) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0041494 k( 70) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0041494 k( 71) = ( 0.4047619 0.4047619 0.0000000), wk = 0.0041494 k( 72) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0041494 k( 73) = ( 0.3809524 0.3809524 0.0000000), wk = 0.0041494 k( 74) = ( 0.3690476 0.3690476 -0.0000000), wk = 0.0041494 k( 75) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0041494 k( 76) = ( 0.3452381 0.3452381 0.0000000), wk = 0.0041494 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0041494 k( 78) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0041494 k( 79) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0041494 k( 80) = ( 0.2976190 0.2976190 0.0000000), wk = 0.0041494 k( 81) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0041494 k( 82) = ( 0.2738095 0.2738095 0.0000000), wk = 0.0041494 k( 83) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0041494 k( 84) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0041494 k( 85) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0041494 k( 86) = ( 0.2261905 0.2261905 -0.0000000), wk = 0.0041494 k( 87) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0041494 k( 88) = ( 0.2023810 0.2023810 0.0000000), wk = 0.0041494 k( 89) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0041494 k( 90) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0041494 k( 91) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0041494 k( 92) = ( 0.1547619 0.1547619 0.0000000), wk = 0.0041494 k( 93) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0041494 k( 94) = ( 0.1309524 0.1309524 0.0000000), wk = 0.0041494 k( 95) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0041494 k( 96) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0041494 k( 97) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0041494 k( 98) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0041494 k( 99) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0041494 k( 100) = ( 0.0595238 0.0595238 0.0000000), wk = 0.0041494 k( 101) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0041494 k( 102) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0041494 k( 103) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0041494 k( 104) = ( 0.0119048 0.0119048 0.0000000), wk = 0.0041494 k( 105) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 106) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 107) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0041494 k( 108) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0041494 k( 109) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0041494 k( 110) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0041494 k( 111) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0041494 k( 112) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0041494 k( 113) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0041494 k( 114) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0041494 k( 115) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0041494 k( 116) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0041494 k( 117) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0041494 k( 118) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0041494 k( 119) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0041494 k( 120) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0041494 k( 121) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0041494 k( 122) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0041494 k( 123) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0041494 k( 124) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0041494 k( 125) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0041494 k( 126) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0041494 k( 127) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0041494 k( 128) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0041494 k( 129) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0041494 k( 130) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0041494 k( 131) = ( 0.4868421 0.0000000 0.4868421), wk = 0.0041494 k( 132) = ( 0.4736842 -0.0000000 0.4736842), wk = 0.0041494 k( 133) = ( 0.4605263 -0.0000000 0.4605263), wk = 0.0041494 k( 134) = ( 0.4473684 0.0000000 0.4473684), wk = 0.0041494 k( 135) = ( 0.4342105 -0.0000000 0.4342105), wk = 0.0041494 k( 136) = ( 0.4210526 0.0000000 0.4210526), wk = 0.0041494 k( 137) = ( 0.4078947 -0.0000000 0.4078947), wk = 0.0041494 k( 138) = ( 0.3947368 0.0000000 0.3947368), wk = 0.0041494 k( 139) = ( 0.3815789 0.0000000 0.3815790), wk = 0.0041494 k( 140) = ( 0.3684211 -0.0000000 0.3684211), wk = 0.0041494 k( 141) = ( 0.3552632 0.0000000 0.3552632), wk = 0.0041494 k( 142) = ( 0.3421053 0.0000000 0.3421053), wk = 0.0041494 k( 143) = ( 0.3289474 0.0000000 0.3289474), wk = 0.0041494 k( 144) = ( 0.3157895 0.0000000 0.3157895), wk = 0.0041494 k( 145) = ( 0.3026316 0.0000000 0.3026316), wk = 0.0041494 k( 146) = ( 0.2894737 0.0000000 0.2894737), wk = 0.0041494 k( 147) = ( 0.2763158 -0.0000000 0.2763158), wk = 0.0041494 k( 148) = ( 0.2631579 -0.0000000 0.2631579), wk = 0.0041494 k( 149) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0041494 k( 150) = ( 0.2368421 0.0000000 0.2368421), wk = 0.0041494 k( 151) = ( 0.2236842 0.0000000 0.2236842), wk = 0.0041494 k( 152) = ( 0.2105263 -0.0000000 0.2105263), wk = 0.0041494 k( 153) = ( 0.1973684 0.0000000 0.1973684), wk = 0.0041494 k( 154) = ( 0.1842105 0.0000000 0.1842105), wk = 0.0041494 k( 155) = ( 0.1710526 0.0000000 0.1710526), wk = 0.0041494 k( 156) = ( 0.1578947 0.0000000 0.1578947), wk = 0.0041494 k( 157) = ( 0.1447368 0.0000000 0.1447368), wk = 0.0041494 k( 158) = ( 0.1315790 -0.0000000 0.1315790), wk = 0.0041494 k( 159) = ( 0.1184210 -0.0000000 0.1184211), wk = 0.0041494 k( 160) = ( 0.1052632 -0.0000000 0.1052632), wk = 0.0041494 k( 161) = ( 0.0921053 0.0000000 0.0921053), wk = 0.0041494 k( 162) = ( 0.0789474 0.0000000 0.0789474), wk = 0.0041494 k( 163) = ( 0.0657895 -0.0000000 0.0657895), wk = 0.0041494 k( 164) = ( 0.0526316 -0.0000000 0.0526316), wk = 0.0041494 k( 165) = ( 0.0394737 0.0000000 0.0394737), wk = 0.0041494 k( 166) = ( 0.0263158 -0.0000000 0.0263158), wk = 0.0041494 k( 167) = ( 0.0131579 0.0000000 0.0131579), wk = 0.0041494 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 k( 170) = ( 0.0000000 0.0166667 0.0166667), wk = 0.0041494 k( 171) = ( 0.0000000 0.0333333 0.0333333), wk = 0.0041494 k( 172) = ( 0.0000000 0.0500000 0.0500000), wk = 0.0041494 k( 173) = ( 0.0000000 0.0666667 0.0666667), wk = 0.0041494 k( 174) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0041494 k( 175) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0041494 k( 176) = ( 0.0000000 0.1166667 0.1166667), wk = 0.0041494 k( 177) = ( 0.0000000 0.1333333 0.1333333), wk = 0.0041494 k( 178) = ( 0.0000000 0.1500000 0.1500000), wk = 0.0041494 k( 179) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0041494 k( 180) = ( 0.0000000 0.1833333 0.1833333), wk = 0.0041494 k( 181) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0041494 k( 182) = ( 0.0000000 0.2166667 0.2166667), wk = 0.0041494 k( 183) = ( 0.0000000 0.2333333 0.2333333), wk = 0.0041494 k( 184) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0041494 k( 185) = ( 0.0000000 0.2666667 0.2666667), wk = 0.0041494 k( 186) = ( 0.0000000 0.2833333 0.2833333), wk = 0.0041494 k( 187) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0041494 k( 188) = ( 0.0000000 0.3166667 0.3166667), wk = 0.0041494 k( 189) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0041494 k( 190) = ( 0.0000000 0.3500000 0.3500000), wk = 0.0041494 k( 191) = ( 0.0000000 0.3666667 0.3666667), wk = 0.0041494 k( 192) = ( 0.0000000 0.3833333 0.3833333), wk = 0.0041494 k( 193) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0041494 k( 194) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0041494 k( 195) = ( 0.0000000 0.4333333 0.4333333), wk = 0.0041494 k( 196) = ( 0.0000000 0.4500000 0.4500000), wk = 0.0041494 k( 197) = ( 0.0000000 0.4666667 0.4666667), wk = 0.0041494 k( 198) = ( 0.0000000 0.4833333 0.4833333), wk = 0.0041494 k( 199) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0041494 k( 200) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041494 k( 201) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0041494 k( 202) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0041494 k( 203) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0041494 k( 204) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0041494 k( 205) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0041494 k( 206) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0041494 k( 207) = ( 0.4146341 0.4146341 0.4146342), wk = 0.0041494 k( 208) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0041494 k( 209) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0041494 k( 210) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0041494 k( 211) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0041494 k( 212) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0041494 k( 213) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0041494 k( 214) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0041494 k( 215) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0041494 k( 216) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0041494 k( 217) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0041494 k( 218) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0041494 k( 219) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0041494 k( 220) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0041494 k( 221) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0041494 k( 222) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0041494 k( 223) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0041494 k( 224) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0041494 k( 225) = ( 0.1951219 0.1951219 0.1951220), wk = 0.0041494 k( 226) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0041494 k( 227) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0041494 k( 228) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0041494 k( 229) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0041494 k( 230) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0041494 k( 231) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0041494 k( 232) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0041494 k( 233) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0041494 k( 234) = ( 0.0853658 0.0853659 0.0853658), wk = 0.0041494 k( 235) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0041494 k( 236) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0041494 k( 237) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0041494 k( 238) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0041494 k( 239) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0041494 k( 240) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0041494 k( 241) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041494 Dense grid: 47851 G-vectors FFT dimensions: ( 36, 54, 60) Smooth grid: 44667 G-vectors FFT dimensions: ( 36, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 234, 46) NL pseudopotentials 0.29 Mb ( 117, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 996) G-vector shells 0.01 Mb ( 964) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 234, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.23 Mb ( 164, 2, 46) The potential is recalculated from file : ./PI2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.8 secs Computing kpt #: 2 total cpu time spent up to now is 43.7 secs Computing kpt #: 3 total cpu time spent up to now is 45.6 secs Computing kpt #: 4 total cpu time spent up to now is 47.5 secs Computing kpt #: 5 total cpu time spent up to now is 49.4 secs Computing kpt #: 6 total cpu time spent up to now is 51.4 secs Computing kpt #: 7 total cpu time spent up to now is 53.1 secs Computing kpt #: 8 total cpu time spent up to now is 55.0 secs Computing kpt #: 9 total cpu time spent up to now is 56.9 secs Computing kpt #: 10 total cpu time spent up to now is 58.7 secs Computing kpt #: 11 total cpu time spent up to now is 60.4 secs Computing kpt #: 12 total cpu time spent up to now is 62.4 secs Computing kpt #: 13 total cpu time spent up to now is 64.3 secs Computing kpt #: 14 total cpu time spent up to now is 66.1 secs Computing kpt #: 15 total cpu time spent up to now is 68.0 secs Computing kpt #: 16 total cpu time spent up to now is 69.9 secs Computing kpt #: 17 total cpu time spent up to now is 71.8 secs Computing kpt #: 18 total cpu time spent up to now is 73.6 secs Computing kpt #: 19 total cpu time spent up to now is 75.4 secs Computing kpt #: 20 total cpu time spent up to now is 77.2 secs Computing kpt #: 21 total cpu time spent up to now is 78.9 secs Computing kpt #: 22 total cpu time spent up to now is 80.8 secs Computing kpt #: 23 total cpu time spent up to now is 82.9 secs Computing kpt #: 24 total cpu time spent up to now is 85.0 secs Computing kpt #: 25 total cpu time spent up to now is 86.9 secs Computing kpt #: 26 total cpu time spent up to now is 88.8 secs Computing kpt #: 27 total cpu time spent up to now is 90.8 secs Computing kpt #: 28 total cpu time spent up to now is 92.8 secs Computing kpt #: 29 total cpu time spent up to now is 94.7 secs Computing kpt #: 30 total cpu time spent up to now is 96.5 secs Computing kpt #: 31 total cpu time spent up to now is 98.5 secs Computing kpt #: 32 total cpu time spent up to now is 100.6 secs Computing kpt #: 33 total cpu time spent up to now is 102.5 secs Computing kpt #: 34 total cpu time spent up to now is 104.4 secs Computing kpt #: 35 total cpu time spent up to now is 106.1 secs Computing kpt #: 36 total cpu time spent up to now is 107.9 secs Computing kpt #: 37 total cpu time spent up to now is 109.8 secs Computing kpt #: 38 total cpu time spent up to now is 111.5 secs Computing kpt #: 39 total cpu time spent up to now is 113.3 secs Computing kpt #: 40 total cpu time spent up to now is 115.2 secs Computing kpt #: 41 total cpu time spent up to now is 117.1 secs Computing kpt #: 42 total cpu time spent up to now is 118.9 secs Computing kpt #: 43 total cpu time spent up to now is 120.8 secs Computing kpt #: 44 total cpu time spent up to now is 122.7 secs Computing kpt #: 45 total cpu time spent up to now is 124.6 secs Computing kpt #: 46 total cpu time spent up to now is 126.6 secs Computing kpt #: 47 total cpu time spent up 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cpu time spent up to now is 187.2 secs Computing kpt #: 79 total cpu time spent up to now is 189.0 secs Computing kpt #: 80 total cpu time spent up to now is 190.9 secs Computing kpt #: 81 total cpu time spent up to now is 192.8 secs Computing kpt #: 82 total cpu time spent up to now is 194.7 secs Computing kpt #: 83 total cpu time spent up to now is 196.6 secs Computing kpt #: 84 total cpu time spent up to now is 198.4 secs Computing kpt #: 85 total cpu time spent up to now is 200.3 secs Computing kpt #: 86 total cpu time spent up to now is 202.1 secs Computing kpt #: 87 total cpu time spent up to now is 204.0 secs Computing kpt #: 88 total cpu time spent up to now is 205.9 secs Computing kpt #: 89 total cpu time spent up to now is 207.7 secs Computing kpt #: 90 total cpu time spent up to now is 209.6 secs Computing kpt #: 91 total cpu time spent up to now is 211.5 secs Computing kpt #: 92 total cpu time spent up to now is 213.4 secs Computing kpt #: 93 total cpu time spent up to now is 215.3 secs Computing kpt #: 94 total cpu time spent up to now is 217.2 secs Computing kpt #: 95 total cpu time spent up to now is 219.2 secs Computing kpt #: 96 total cpu time spent up to now is 221.0 secs Computing kpt #: 97 total cpu time spent up to now is 222.9 secs Computing kpt #: 98 total cpu time spent up to now is 224.9 secs Computing kpt #: 99 total cpu time spent up to now is 226.8 secs Computing kpt #: 100 total cpu time spent up to now is 228.5 secs Computing kpt #: 101 total cpu time spent up to now is 230.3 secs Computing kpt #: 102 total cpu time spent up to now is 232.0 secs Computing kpt #: 103 total cpu time spent up to now is 233.8 secs Computing kpt #: 104 total cpu time spent up to now is 235.6 secs Computing kpt #: 105 total cpu time spent up to now is 237.4 secs Computing kpt #: 106 total cpu time spent up to now is 239.2 secs Computing kpt #: 107 total cpu time spent up to now is 241.1 secs Computing kpt #: 108 total cpu time spent up to now is 242.9 secs 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total cpu time spent up to now is 302.6 secs Computing kpt #: 140 total cpu time spent up to now is 304.5 secs Computing kpt #: 141 total cpu time spent up to now is 306.4 secs Computing kpt #: 142 total cpu time spent up to now is 308.4 secs Computing kpt #: 143 total cpu time spent up to now is 310.3 secs Computing kpt #: 144 total cpu time spent up to now is 312.2 secs Computing kpt #: 145 total cpu time spent up to now is 314.2 secs Computing kpt #: 146 total cpu time spent up to now is 316.0 secs Computing kpt #: 147 total cpu time spent up to now is 317.9 secs Computing kpt #: 148 total cpu time spent up to now is 319.9 secs Computing kpt #: 149 total cpu time spent up to now is 321.8 secs Computing kpt #: 150 total cpu time spent up to now is 323.6 secs Computing kpt #: 151 total cpu time spent up to now is 325.6 secs Computing kpt #: 152 total cpu time spent up to now is 327.5 secs Computing kpt #: 153 total cpu time spent up to now is 329.4 secs Computing kpt #: 154 total cpu 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up to now is 359.6 secs Computing kpt #: 170 total cpu time spent up to now is 361.4 secs Computing kpt #: 171 total cpu time spent up to now is 363.3 secs Computing kpt #: 172 total cpu time spent up to now is 365.2 secs Computing kpt #: 173 total cpu time spent up to now is 367.1 secs Computing kpt #: 174 total cpu time spent up to now is 368.8 secs Computing kpt #: 175 total cpu time spent up to now is 370.7 secs Computing kpt #: 176 total cpu time spent up to now is 372.6 secs Computing kpt #: 177 total cpu time spent up to now is 374.5 secs Computing kpt #: 178 total cpu time spent up to now is 376.4 secs Computing kpt #: 179 total cpu time spent up to now is 378.3 secs Computing kpt #: 180 total cpu time spent up to now is 380.2 secs Computing kpt #: 181 total cpu time spent up to now is 382.1 secs Computing kpt #: 182 total cpu time spent up to now is 383.9 secs Computing kpt #: 183 total cpu time spent up to now is 385.8 secs Computing kpt #: 184 total cpu time spent up to now is 387.7 secs Computing kpt #: 185 total cpu time spent up to now is 389.5 secs Computing kpt #: 186 total cpu time spent up to now is 391.4 secs Computing kpt #: 187 total cpu time spent up to now is 393.3 secs Computing kpt #: 188 total cpu time spent up to now is 395.1 secs Computing kpt #: 189 total cpu time spent up to now is 396.9 secs Computing kpt #: 190 total cpu time spent up to now is 398.7 secs Computing kpt #: 191 total cpu time spent up to now is 400.5 secs Computing kpt #: 192 total cpu time spent up to now is 402.2 secs Computing kpt #: 193 total cpu time spent up to now is 404.0 secs Computing kpt #: 194 total cpu time spent up to now is 405.7 secs Computing kpt #: 195 total cpu time spent up to now is 407.5 secs Computing kpt #: 196 total cpu time spent up to now is 409.3 secs Computing kpt #: 197 total cpu time spent up to now is 411.1 secs Computing kpt #: 198 total cpu time spent up to now is 412.8 secs Computing kpt #: 199 total cpu time spent up to now is 414.6 secs Computing kpt #: 200 total cpu time spent up to now is 416.4 secs Computing kpt #: 201 total cpu time spent up to now is 418.3 secs Computing kpt #: 202 total cpu time spent up to now is 420.1 secs Computing kpt #: 203 total cpu time spent up to now is 421.8 secs Computing kpt #: 204 total cpu time spent up to now is 423.7 secs Computing kpt #: 205 total cpu time spent up to now is 425.5 secs Computing kpt #: 206 total cpu time spent up to now is 427.4 secs Computing kpt #: 207 total cpu time spent up to now is 429.3 secs Computing kpt #: 208 total cpu time spent up to now is 431.1 secs Computing kpt #: 209 total cpu time spent up to now is 432.9 secs Computing kpt #: 210 total cpu time spent up to now is 434.8 secs Computing kpt #: 211 total cpu time spent up to now is 436.6 secs Computing kpt #: 212 total cpu time spent up to now is 438.4 secs Computing kpt #: 213 total cpu time spent up to now is 440.3 secs Computing kpt #: 214 total cpu time spent up to now is 442.5 secs Computing kpt #: 215 total cpu time spent up to now is 444.2 secs Computing kpt #: 216 total cpu time spent up to now is 446.1 secs Computing kpt #: 217 total cpu time spent up to now is 447.8 secs Computing kpt #: 218 total cpu time spent up to now is 449.7 secs Computing kpt #: 219 total cpu time spent up to now is 451.6 secs Computing kpt #: 220 total cpu time spent up to now is 453.5 secs Computing kpt #: 221 total cpu time spent up to now is 455.3 secs Computing kpt #: 222 total cpu time spent up to now is 457.0 secs Computing kpt #: 223 total cpu time spent up to now is 459.0 secs Computing kpt #: 224 total cpu time spent up to now is 460.9 secs Computing kpt #: 225 total cpu time spent up to now is 462.8 secs Computing kpt #: 226 total cpu time spent up to now is 464.6 secs Computing kpt #: 227 total cpu time spent up to now is 466.4 secs Computing kpt #: 228 total cpu time spent up to now is 468.4 secs Computing kpt #: 229 total cpu time spent up to now is 470.2 secs Computing kpt #: 230 total cpu time spent up to now is 472.1 secs Computing kpt #: 231 total cpu time spent up to now is 474.0 secs Computing kpt #: 232 total cpu time spent up to now is 476.0 secs Computing kpt #: 233 total cpu time spent up to now is 477.9 secs Computing kpt #: 234 total cpu time spent up to now is 479.7 secs Computing kpt #: 235 total cpu time spent up to now is 481.6 secs Computing kpt #: 236 total cpu time spent up to now is 483.5 secs Computing kpt #: 237 total cpu time spent up to now is 485.2 secs Computing kpt #: 238 total cpu time spent up to now is 487.2 secs Computing kpt #: 239 total cpu time spent up to now is 489.0 secs Computing kpt #: 240 total cpu time spent up to now is 490.8 secs Computing kpt #: 241 total cpu time spent up to now is 492.6 secs ethr = 2.63E-11, avg # of iterations = 32.8 total cpu time spent up to now is 492.7 secs End of band structure calculation k = 0.5000-0.0722-0.1367 ( 5578 PWs) bands (ev): -10.3997 -10.3997 -9.3842 -9.3842 -8.7993 -8.7993 -8.6687 -8.6687 -6.8346 -6.8346 -4.9209 -4.9209 -1.4317 -1.4317 -1.0766 -1.0766 -0.9231 -0.9231 -0.6865 -0.6865 0.2996 0.2996 1.0922 1.0922 1.4201 1.4201 1.5318 1.5318 1.8039 1.8039 1.8667 1.8667 2.5212 2.5212 2.7625 2.7625 3.1953 3.1953 5.4280 5.4280 6.1259 6.1259 6.1361 6.1361 6.4650 6.4650 k = 0.4865-0.0703-0.1330 ( 5582 PWs) bands (ev): -10.4003 -10.4003 -9.3843 -9.3843 -8.7995 -8.7995 -8.6685 -8.6685 -6.8350 -6.8350 -4.9202 -4.9202 -1.4311 -1.4311 -1.0770 -1.0770 -0.9221 -0.9221 -0.6852 -0.6852 0.2990 0.2990 1.0941 1.0941 1.4169 1.4169 1.5351 1.5351 1.8013 1.8013 1.8715 1.8715 2.5218 2.5218 2.7628 2.7628 3.1959 3.1959 5.4281 5.4281 6.1244 6.1244 6.1364 6.1364 6.4631 6.4631 k = 0.4730-0.0683-0.1293 ( 5583 PWs) bands (ev): -10.4019 -10.4019 -9.3847 -9.3847 -8.8003 -8.8003 -8.6679 -8.6679 -6.8362 -6.8362 -4.9180 -4.9180 -1.4292 -1.4292 -1.0781 -1.0781 -0.9193 -0.9193 -0.6813 -0.6813 0.2970 0.2970 1.0996 1.0996 1.4083 1.4083 1.5440 1.5440 1.7954 1.7954 1.8838 1.8838 2.5236 2.5236 2.7637 2.7637 3.1975 3.1975 5.4286 5.4286 6.1202 6.1202 6.1370 6.1370 6.4574 6.4574 k = 0.4595-0.0664-0.1256 ( 5582 PWs) bands (ev): -10.4045 -10.4045 -9.3852 -9.3852 -8.8017 -8.8017 -8.6670 -8.6670 -6.8383 -6.8383 -4.9144 -4.9144 -1.4261 -1.4261 -1.0799 -1.0799 -0.9148 -0.9148 -0.6748 -0.6748 0.2941 0.2941 1.1083 1.1083 1.3966 1.3966 1.5566 1.5566 1.7893 1.7893 1.9007 1.9007 2.5266 2.5266 2.7652 2.7652 3.2001 3.2001 5.4293 5.4293 6.1137 6.1137 6.1373 6.1373 6.4487 6.4487 k = 0.4459-0.0644-0.1219 ( 5582 PWs) bands (ev): -10.4082 -10.4082 -9.3860 -9.3860 -8.8035 -8.8035 -8.6658 -8.6658 -6.8411 -6.8411 -4.9094 -4.9094 -1.4218 -1.4218 -1.0820 -1.0820 -0.9090 -0.9090 -0.6657 -0.6657 0.2906 0.2906 1.1194 1.1194 1.3836 1.3836 1.5712 1.5712 1.7848 1.7848 1.9203 1.9203 2.5308 2.5308 2.7672 2.7672 3.2037 3.2037 5.4301 5.4301 6.1047 6.1047 6.1369 6.1369 6.4376 6.4376 k = 0.4324-0.0625-0.1182 ( 5584 PWs) bands (ev): -10.4129 -10.4129 -9.3871 -9.3871 -8.8057 -8.8057 -8.6643 -8.6643 -6.8446 -6.8446 -4.9031 -4.9031 -1.4163 -1.4163 -1.0841 -1.0841 -0.9021 -0.9021 -0.6540 -0.6540 0.2870 0.2870 1.1318 1.1318 1.3709 1.3709 1.5868 1.5868 1.7828 1.7828 1.9419 1.9419 2.5361 2.5361 2.7697 2.7697 3.2080 3.2080 5.4310 5.4310 6.0929 6.0929 6.1358 6.1358 6.4253 6.4253 k = 0.4189-0.0605-0.1145 ( 5581 PWs) bands (ev): -10.4185 -10.4185 -9.3884 -9.3884 -8.8083 -8.8083 -8.6625 -8.6625 -6.8489 -6.8489 -4.8955 -4.8955 -1.4097 -1.4097 -1.0861 -1.0861 -0.8946 -0.8946 -0.6396 -0.6396 0.2837 0.2837 1.1441 1.1441 1.3600 1.3600 1.6030 1.6030 1.7837 1.7837 1.9647 1.9647 2.5423 2.5423 2.7727 2.7727 3.2131 3.2131 5.4316 5.4316 6.0780 6.0780 6.1337 6.1337 6.4129 6.4129 k = 0.4054-0.0586-0.1108 ( 5581 PWs) bands (ev): -10.4250 -10.4250 -9.3899 -9.3899 -8.8113 -8.8113 -8.6605 -8.6605 -6.8539 -6.8539 -4.8868 -4.8868 -1.4021 -1.4021 -1.0878 -1.0878 -0.8865 -0.8865 -0.6228 -0.6228 0.2815 0.2815 1.1546 1.1546 1.3523 1.3523 1.6192 1.6192 1.7880 1.7880 1.9886 1.9886 2.5495 2.5495 2.7760 2.7760 3.2186 3.2186 5.4317 5.4317 6.0599 6.0599 6.1302 6.1302 6.4016 6.4016 k = 0.3919-0.0566-0.1072 ( 5573 PWs) bands (ev): -10.4323 -10.4323 -9.3916 -9.3916 -8.8145 -8.8145 -8.6583 -8.6583 -6.8596 -6.8596 -4.8771 -4.8771 -1.3935 -1.3935 -1.0889 -1.0889 -0.8782 -0.8782 -0.6034 -0.6034 0.2807 0.2807 1.1614 1.1614 1.3493 1.3493 1.6353 1.6353 1.7957 1.7957 2.0134 2.0134 2.5574 2.5574 2.7797 2.7797 3.2243 3.2243 5.4311 5.4311 6.0386 6.0386 6.1252 6.1252 6.3922 6.3922 k = 0.3784-0.0547-0.1035 ( 5571 PWs) bands (ev): -10.4403 -10.4403 -9.3936 -9.3936 -8.8180 -8.8180 -8.6560 -8.6560 -6.8658 -6.8658 -4.8664 -4.8664 -1.3841 -1.3841 -1.0895 -1.0895 -0.8695 -0.8695 -0.5817 -0.5817 0.2820 0.2820 1.1632 1.1632 1.3521 1.3521 1.6512 1.6512 1.8067 1.8067 2.0388 2.0388 2.5660 2.5660 2.7836 2.7836 3.2299 3.2299 5.4293 5.4293 6.0147 6.0147 6.1183 6.1183 6.3855 6.3855 k = 0.3649-0.0527-0.0998 ( 5574 PWs) bands (ev): -10.4491 -10.4491 -9.3958 -9.3958 -8.8218 -8.8218 -8.6536 -8.6536 -6.8726 -6.8726 -4.8549 -4.8549 -1.3740 -1.3740 -1.0894 -1.0894 -0.8607 -0.8607 -0.5577 -0.5577 0.2856 0.2856 1.1600 1.1600 1.3603 1.3603 1.6670 1.6670 1.8209 1.8209 2.0647 2.0647 2.5752 2.5752 2.7877 2.7877 3.2350 3.2350 5.4260 5.4260 5.9890 5.9890 6.1095 6.1095 6.3817 6.3817 k = 0.3514-0.0508-0.0961 ( 5571 PWs) bands (ev): -10.4584 -10.4584 -9.3983 -9.3983 -8.8256 -8.8256 -8.6512 -8.6512 -6.8799 -6.8799 -4.8427 -4.8427 -1.3632 -1.3632 -1.0887 -1.0887 -0.8514 -0.8514 -0.5317 -0.5317 0.2921 0.2921 1.1524 1.1524 1.3730 1.3730 1.6828 1.6828 1.8378 1.8378 2.0910 2.0910 2.5848 2.5848 2.7918 2.7918 3.2392 3.2392 5.4208 5.4208 5.9627 5.9627 6.0985 6.0985 6.3807 6.3807 k = 0.3378-0.0488-0.0924 ( 5570 PWs) bands (ev): -10.4682 -10.4682 -9.4009 -9.4009 -8.8296 -8.8296 -8.6487 -8.6487 -6.8876 -6.8876 -4.8300 -4.8300 -1.3521 -1.3521 -1.0874 -1.0874 -0.8415 -0.8415 -0.5039 -0.5039 0.3017 0.3017 1.1419 1.1419 1.3886 1.3886 1.6988 1.6988 1.8569 1.8569 2.1177 2.1177 2.5946 2.5946 2.7961 2.7961 3.2422 3.2422 5.4133 5.4133 5.9368 5.9368 6.0853 6.0853 6.3824 6.3824 k = 0.3243-0.0469-0.0887 ( 5568 PWs) bands (ev): -10.4784 -10.4784 -9.4038 -9.4038 -8.8336 -8.8336 -8.6463 -8.6463 -6.8957 -6.8957 -4.8168 -4.8168 -1.3407 -1.3407 -1.0857 -1.0857 -0.8308 -0.8308 -0.4745 -0.4745 0.3146 0.3146 1.1296 1.1296 1.4059 1.4059 1.7152 1.7152 1.8776 1.8776 2.1446 2.1446 2.6046 2.6046 2.8003 2.8003 3.2434 3.2434 5.4034 5.4034 5.9126 5.9126 6.0702 6.0702 6.3863 6.3863 k = 0.3108-0.0449-0.0850 ( 5575 PWs) bands (ev): -10.4890 -10.4890 -9.4069 -9.4069 -8.8377 -8.8377 -8.6438 -8.6438 -6.9041 -6.9041 -4.8034 -4.8034 -1.3292 -1.3292 -1.0838 -1.0838 -0.8189 -0.8189 -0.4437 -0.4437 0.3311 0.3311 1.1163 1.1163 1.4240 1.4240 1.7322 1.7322 1.8994 1.8994 2.1714 2.1714 2.6145 2.6145 2.8044 2.8044 3.2424 3.2424 5.3911 5.3911 5.8907 5.8907 6.0532 6.0532 6.3921 6.3921 k = 0.2973-0.0429-0.0813 ( 5580 PWs) bands (ev): -10.4999 -10.4999 -9.4101 -9.4101 -8.8418 -8.8418 -8.6414 -8.6414 -6.9127 -6.9127 -4.7898 -4.7898 -1.3178 -1.3178 -1.0818 -1.0818 -0.8053 -0.8053 -0.4116 -0.4116 0.3512 0.3512 1.1026 1.1026 1.4424 1.4424 1.7497 1.7497 1.9216 1.9216 2.1981 2.1981 2.6242 2.6242 2.8086 2.8086 3.2387 3.2387 5.3769 5.3769 5.8716 5.8716 6.0348 6.0348 6.3994 6.3994 k = 0.2838-0.0410-0.0776 ( 5573 PWs) bands (ev): -10.5109 -10.5109 -9.4135 -9.4135 -8.8459 -8.8459 -8.6390 -8.6390 -6.9215 -6.9215 -4.7762 -4.7762 -1.3066 -1.3066 -1.0799 -1.0799 -0.7897 -0.7897 -0.3787 -0.3787 0.3748 0.3748 1.0891 1.0891 1.4608 1.4608 1.7676 1.7676 1.9439 1.9439 2.2241 2.2241 2.6334 2.6334 2.8127 2.8127 3.2321 3.2321 5.3613 5.3613 5.8551 5.8551 6.0157 6.0157 6.4077 6.4077 k = 0.2703-0.0390-0.0739 ( 5580 PWs) bands (ev): -10.5220 -10.5220 -9.4171 -9.4171 -8.8499 -8.8499 -8.6368 -8.6368 -6.9305 -6.9305 -4.7627 -4.7627 -1.2958 -1.2958 -1.0786 -1.0786 -0.7716 -0.7716 -0.3450 -0.3450 0.4019 0.4019 1.0760 1.0760 1.4789 1.4789 1.7860 1.7860 1.9656 1.9656 2.2493 2.2493 2.6418 2.6418 2.8169 2.8169 3.2222 3.2222 5.3454 5.3454 5.8404 5.8404 5.9964 5.9964 6.4168 6.4168 k = 0.2568-0.0371-0.0702 ( 5579 PWs) bands (ev): -10.5331 -10.5331 -9.4207 -9.4207 -8.8538 -8.8538 -8.6346 -8.6346 -6.9395 -6.9395 -4.7494 -4.7494 -1.2854 -1.2854 -1.0780 -1.0780 -0.7507 -0.7507 -0.3108 -0.3108 0.4322 0.4322 1.0637 1.0637 1.4967 1.4967 1.8046 1.8046 1.9866 1.9866 2.2732 2.2732 2.6492 2.6492 2.8212 2.8212 3.2091 3.2091 5.3300 5.3300 5.8266 5.8266 5.9781 5.9781 6.4262 6.4262 k = 0.2432-0.0351-0.0665 ( 5586 PWs) bands (ev): -10.5441 -10.5441 -9.4244 -9.4244 -8.8576 -8.8576 -8.6325 -8.6325 -6.9485 -6.9485 -4.7364 -4.7364 -1.2756 -1.2756 -1.0782 -1.0782 -0.7266 -0.7266 -0.2764 -0.2764 0.4656 0.4656 1.0524 1.0524 1.5142 1.5142 1.8232 1.8232 2.0064 2.0064 2.2952 2.2952 2.6553 2.6553 2.8257 2.8257 3.1927 3.1927 5.3161 5.3161 5.8125 5.8125 5.9619 5.9619 6.4356 6.4356 k = 0.2297-0.0332-0.0628 ( 5587 PWs) bands (ev): -10.5550 -10.5550 -9.4282 -9.4282 -8.8613 -8.8613 -8.6305 -8.6305 -6.9574 -6.9574 -4.7238 -4.7238 -1.2663 -1.2663 -1.0794 -1.0794 -0.6993 -0.6993 -0.2421 -0.2421 0.5014 0.5014 1.0425 1.0425 1.5313 1.5313 1.8415 1.8415 2.0249 2.0249 2.3149 2.3149 2.6599 2.6599 2.8303 2.8303 3.1735 3.1735 5.3047 5.3047 5.7967 5.7967 5.9486 5.9486 6.4449 6.4449 k = 0.2162-0.0312-0.0591 ( 5581 PWs) bands (ev): -10.5656 -10.5656 -9.4320 -9.4320 -8.8649 -8.8649 -8.6286 -8.6286 -6.9662 -6.9662 -4.7118 -4.7118 -1.2576 -1.2576 -1.0816 -1.0816 -0.6687 -0.6687 -0.2081 -0.2081 0.5392 0.5392 1.0344 1.0344 1.5480 1.5480 1.8592 1.8592 2.0417 2.0417 2.3316 2.3316 2.6630 2.6630 2.8350 2.8350 3.1520 3.1520 5.2961 5.2961 5.7789 5.7789 5.9390 5.9390 6.4537 6.4537 k = 0.2027-0.0293-0.0554 ( 5572 PWs) bands (ev): -10.5760 -10.5760 -9.4357 -9.4357 -8.8683 -8.8683 -8.6268 -8.6268 -6.9748 -6.9748 -4.7003 -4.7003 -1.2495 -1.2495 -1.0847 -1.0847 -0.6349 -0.6349 -0.1747 -0.1747 0.5781 0.5781 1.0287 1.0287 1.5643 1.5643 1.8760 1.8760 2.0567 2.0567 2.3448 2.3448 2.6646 2.6646 2.8398 2.8398 3.1288 3.1288 5.2909 5.2909 5.7590 5.7590 5.9327 5.9327 6.4619 6.4619 k = 0.1892-0.0273-0.0517 ( 5571 PWs) bands (ev): -10.5860 -10.5860 -9.4394 -9.4394 -8.8716 -8.8716 -8.6252 -8.6252 -6.9832 -6.9832 -4.6894 -4.6894 -1.2419 -1.2419 -1.0886 -1.0886 -0.5982 -0.5982 -0.1422 -0.1422 0.6173 0.6173 1.0259 1.0259 1.5802 1.5802 1.8915 1.8915 2.0696 2.0696 2.3540 2.3540 2.6650 2.6650 2.8444 2.8444 3.1047 3.1047 5.2892 5.2892 5.7377 5.7377 5.9292 5.9292 6.4694 6.4694 k = 0.1757-0.0254-0.0480 ( 5571 PWs) bands (ev): -10.5956 -10.5956 -9.4431 -9.4431 -8.8746 -8.8746 -8.6236 -8.6236 -6.9912 -6.9912 -4.6792 -4.6792 -1.2349 -1.2349 -1.0932 -1.0932 -0.5587 -0.5587 -0.1109 -0.1109 0.6553 0.6553 1.0271 1.0271 1.5956 1.5956 1.9052 1.9052 2.0800 2.0800 2.3587 2.3587 2.6650 2.6650 2.8484 2.8484 3.0806 3.0806 5.2909 5.2909 5.7159 5.7159 5.9277 5.9277 6.4760 6.4760 k = 0.1622-0.0234-0.0443 ( 5568 PWs) bands (ev): -10.6047 -10.6047 -9.4466 -9.4466 -8.8775 -8.8775 -8.6222 -8.6222 -6.9989 -6.9989 -4.6697 -4.6697 -1.2285 -1.2285 -1.0983 -1.0983 -0.5170 -0.5170 -0.0813 -0.0813 0.6906 0.6906 1.0334 1.0334 1.6105 1.6105 1.9169 1.9169 2.0877 2.0877 2.3587 2.3587 2.6651 2.6651 2.8516 2.8516 3.0572 3.0572 5.2957 5.2957 5.6944 5.6944 5.9273 5.9273 6.4817 6.4817 k = 0.1486-0.0215-0.0406 ( 5569 PWs) bands (ev): -10.6132 -10.6132 -9.4500 -9.4500 -8.8801 -8.8801 -8.6209 -8.6209 -7.0061 -7.0061 -4.6610 -4.6610 -1.2225 -1.2225 -1.1038 -1.1038 -0.4734 -0.4734 -0.0535 -0.0535 0.7217 0.7217 1.0459 1.0459 1.6246 1.6246 1.9262 1.9262 2.0923 2.0923 2.3544 2.3544 2.6659 2.6659 2.8538 2.8538 3.0351 3.0351 5.3034 5.3034 5.6738 5.6738 5.9277 5.9277 6.4866 6.4866 k = 0.1351-0.0195-0.0369 ( 5573 PWs) bands (ev): -10.6212 -10.6212 -9.4532 -9.4532 -8.8826 -8.8826 -8.6198 -8.6198 -7.0130 -7.0130 -4.6530 -4.6530 -1.2170 -1.2170 -1.1094 -1.1094 -0.4285 -0.4285 -0.0280 -0.0280 0.7470 0.7470 1.0653 1.0653 1.6381 1.6381 1.9328 1.9328 2.0933 2.0933 2.3467 2.3467 2.6679 2.6679 2.8547 2.8547 3.0148 3.0148 5.3136 5.3136 5.6546 5.6546 5.9282 5.9282 6.4905 6.4905 k = 0.1216-0.0176-0.0333 ( 5571 PWs) bands (ev): -10.6286 -10.6286 -9.4561 -9.4561 -8.8848 -8.8848 -8.6187 -8.6187 -7.0193 -7.0193 -4.6458 -4.6458 -1.2120 -1.2120 -1.1150 -1.1150 -0.3828 -0.3828 -0.0051 -0.0051 0.7662 0.7662 1.0917 1.0917 1.6506 1.6506 1.9364 1.9364 2.0904 2.0904 2.3370 2.3370 2.6710 2.6710 2.8544 2.8544 2.9965 2.9965 5.3256 5.3256 5.6370 5.6370 5.9286 5.9286 6.4937 6.4937 k = 0.1081-0.0156-0.0296 ( 5570 PWs) bands (ev): -10.6353 -10.6353 -9.4589 -9.4589 -8.8869 -8.8869 -8.6178 -8.6178 -7.0250 -7.0250 -4.6393 -4.6393 -1.2075 -1.2075 -1.1206 -1.1206 -0.3371 -0.3371 0.0149 0.0149 0.7797 0.7797 1.1237 1.1237 1.6621 1.6621 1.9371 1.9371 2.0835 2.0835 2.3267 2.3267 2.6750 2.6750 2.8532 2.8532 2.9802 2.9802 5.3390 5.3390 5.6213 5.6213 5.9287 5.9287 6.4962 6.4962 k = 0.0946-0.0137-0.0259 ( 5576 PWs) bands (ev): -10.6412 -10.6412 -9.4614 -9.4614 -8.8886 -8.8886 -8.6170 -8.6170 -7.0302 -7.0302 -4.6337 -4.6337 -1.2034 -1.2034 -1.1258 -1.1258 -0.2920 -0.2920 0.0315 0.0315 0.7884 0.7884 1.1594 1.1594 1.6725 1.6725 1.9349 1.9349 2.0728 2.0728 2.3171 2.3171 2.6796 2.6796 2.8513 2.8513 2.9657 2.9657 5.3532 5.3532 5.6076 5.6076 5.9285 5.9285 6.4981 6.4981 k = 0.0811-0.0117-0.0222 ( 5575 PWs) bands (ev): -10.6465 -10.6465 -9.4636 -9.4636 -8.8902 -8.8902 -8.6163 -8.6163 -7.0347 -7.0347 -4.6288 -4.6288 -1.1997 -1.1997 -1.1307 -1.1307 -0.2485 -0.2485 0.0447 0.0447 0.7937 0.7937 1.1965 1.1965 1.6817 1.6817 1.9305 1.9305 2.0591 2.0591 2.3091 2.3091 2.6841 2.6841 2.8493 2.8493 2.9530 2.9530 5.3676 5.3676 5.5956 5.5956 5.9279 5.9279 6.4995 6.4995 k = 0.0676-0.0098-0.0185 ( 5568 PWs) bands (ev): -10.6510 -10.6510 -9.4655 -9.4655 -8.8915 -8.8915 -8.6157 -8.6157 -7.0386 -7.0386 -4.6247 -4.6247 -1.1965 -1.1965 -1.1352 -1.1352 -0.2074 -0.2074 0.0541 0.0541 0.7967 0.7967 1.2328 1.2328 1.6896 1.6896 1.9249 1.9249 2.0432 2.0432 2.3029 2.3029 2.6881 2.6881 2.8478 2.8478 2.9418 2.9418 5.3816 5.3816 5.5854 5.5854 5.9270 5.9270 6.5006 6.5006 k = 0.0541-0.0078-0.0148 ( 5563 PWs) bands (ev): -10.6547 -10.6547 -9.4671 -9.4671 -8.8926 -8.8926 -8.6152 -8.6152 -7.0418 -7.0418 -4.6213 -4.6213 -1.1937 -1.1937 -1.1390 -1.1390 -0.1699 -0.1699 0.0599 0.0599 0.7982 0.7982 1.2661 1.2661 1.6960 1.6960 1.9194 1.9194 2.0263 2.0263 2.2985 2.2985 2.6914 2.6914 2.8471 2.8471 2.9320 2.9320 5.3945 5.3945 5.5769 5.5769 5.9260 5.9260 6.5014 6.5014 k = 0.0405-0.0059-0.0111 ( 5563 PWs) bands (ev): -10.6576 -10.6576 -9.4683 -9.4683 -8.8934 -8.8934 -8.6148 -8.6148 -7.0444 -7.0444 -4.6187 -4.6187 -1.1915 -1.1915 -1.1422 -1.1422 -0.1373 -0.1373 0.0623 0.0623 0.7988 0.7988 1.2945 1.2945 1.7010 1.7010 1.9153 1.9153 2.0097 2.0097 2.2955 2.2955 2.6937 2.6937 2.8474 2.8474 2.9237 2.9237 5.4056 5.4056 5.5701 5.5701 5.9250 5.9250 6.5019 6.5019 k = 0.0270-0.0039-0.0074 ( 5566 PWs) bands (ev): -10.6597 -10.6597 -9.4692 -9.4692 -8.8940 -8.8940 -8.6145 -8.6145 -7.0462 -7.0462 -4.6169 -4.6169 -1.1898 -1.1898 -1.1446 -1.1446 -0.1115 -0.1115 0.0622 0.0622 0.7990 0.7990 1.3163 1.3163 1.7044 1.7044 1.9133 1.9133 1.9950 1.9950 2.2936 2.2936 2.6952 2.6952 2.8483 2.8483 2.9172 2.9172 5.4142 5.4142 5.5650 5.5650 5.9242 5.9242 6.5023 6.5023 k = 0.0135-0.0020-0.0037 ( 5568 PWs) bands (ev): -10.6609 -10.6609 -9.4697 -9.4697 -8.8944 -8.8944 -8.6144 -8.6144 -7.0473 -7.0473 -4.6158 -4.6158 -1.1887 -1.1887 -1.1461 -1.1461 -0.0946 -0.0946 0.0609 0.0609 0.7990 0.7990 1.3299 1.3299 1.7063 1.7063 1.9130 1.9130 1.9844 1.9844 2.2925 2.2925 2.6960 2.6960 2.8494 2.8494 2.9128 2.9128 5.4197 5.4197 5.5618 5.5618 5.9236 5.9236 6.5025 6.5025 k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6614 -10.6614 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0476 -7.0476 -4.6154 -4.6154 -1.1884 -1.1884 -1.1466 -1.1466 -0.0886 -0.0886 0.0603 0.0603 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9113 2.9113 5.4216 5.4216 5.5607 5.5607 5.9234 5.9234 6.5026 6.5026 k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6614 -10.6614 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0476 -7.0476 -4.6154 -4.6154 -1.1884 -1.1884 -1.1466 -1.1466 -0.0886 -0.0886 0.0603 0.0603 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9113 2.9113 5.4216 5.4216 5.5607 5.5607 5.9234 5.9234 6.5026 6.5026 k = 0.0000 0.0139-0.0018 ( 5566 PWs) bands (ev): -10.6609 -10.6609 -9.4711 -9.4711 -8.8943 -8.8943 -8.6145 -8.6145 -7.0468 -7.0468 -4.6156 -4.6156 -1.1967 -1.1967 -1.1369 -1.1369 -0.0896 -0.0896 0.0602 0.0602 0.8002 0.8002 1.3348 1.3348 1.7070 1.7070 1.9120 1.9120 1.9810 1.9810 2.2904 2.2904 2.6939 2.6939 2.8460 2.8460 2.9166 2.9166 5.4210 5.4210 5.5602 5.5602 5.9241 5.9241 6.5016 6.5016 k = 0.0000 0.0278-0.0036 ( 5566 PWs) bands (ev): -10.6593 -10.6593 -9.4745 -9.4745 -8.8937 -8.8937 -8.6151 -8.6151 -7.0441 -7.0441 -4.6162 -4.6162 -1.2120 -1.2120 -1.1172 -1.1172 -0.0928 -0.0928 0.0601 0.0601 0.8042 0.8042 1.3353 1.3353 1.7071 1.7071 1.9084 1.9084 1.9829 1.9829 2.2852 2.2852 2.6871 2.6871 2.8377 2.8377 2.9291 2.9291 5.4190 5.4190 5.5589 5.5589 5.9264 5.9264 6.4989 6.4989 k = 0.0000 0.0417-0.0054 ( 5573 PWs) bands (ev): -10.6568 -10.6568 -9.4802 -9.4802 -8.8928 -8.8928 -8.6160 -8.6160 -7.0398 -7.0398 -4.6171 -4.6171 -1.2275 -1.2275 -1.0946 -1.0946 -0.0977 -0.0977 0.0598 0.0598 0.8105 0.8105 1.3361 1.3361 1.7070 1.7070 1.9028 1.9028 1.9858 1.9858 2.2767 2.2767 2.6769 2.6769 2.8283 2.8283 2.9442 2.9442 5.4158 5.4158 5.5566 5.5566 5.9301 5.9301 6.4945 6.4945 k = 0.0000 0.0556-0.0071 ( 5575 PWs) bands (ev): -10.6532 -10.6532 -9.4880 -9.4880 -8.8915 -8.8915 -8.6173 -8.6173 -7.0339 -7.0339 -4.6184 -4.6184 -1.2415 -1.2415 -1.0708 -1.0708 -0.1041 -0.1041 0.0590 0.0590 0.8191 0.8191 1.3373 1.3373 1.7063 1.7063 1.8957 1.8957 1.9899 1.9899 2.2655 2.2655 2.6642 2.6642 2.8194 2.8194 2.9593 2.9593 5.4114 5.4114 5.5535 5.5535 5.9353 5.9353 6.4889 6.4889 k = 0.0000 0.0696-0.0089 ( 5577 PWs) bands (ev): -10.6488 -10.6488 -9.4978 -9.4978 -8.8898 -8.8898 -8.6189 -8.6189 -7.0265 -7.0265 -4.6200 -4.6200 -1.2535 -1.2535 -1.0466 -1.0466 -0.1116 -0.1116 0.0577 0.0577 0.8297 0.8297 1.3388 1.3388 1.7045 1.7045 1.8874 1.8874 1.9950 1.9950 2.2522 2.2522 2.6501 2.6501 2.8109 2.8109 2.9729 2.9729 5.4059 5.4059 5.5495 5.5495 5.9418 5.9418 6.4825 6.4825 k = 0.0000 0.0835-0.0107 ( 5575 PWs) bands (ev): -10.6434 -10.6434 -9.5094 -9.5094 -8.8877 -8.8877 -8.6209 -8.6209 -7.0177 -7.0177 -4.6219 -4.6219 -1.2632 -1.2632 -1.0226 -1.0226 -0.1198 -0.1198 0.0558 0.0558 0.8418 0.8418 1.3407 1.3407 1.7012 1.7012 1.8787 1.8787 2.0015 2.0015 2.2375 2.2375 2.6355 2.6355 2.8027 2.8027 2.9842 2.9842 5.3995 5.3995 5.5447 5.5447 5.9497 5.9497 6.4755 6.4755 k = 0.0000 0.0974-0.0125 ( 5574 PWs) bands (ev): -10.6372 -10.6372 -9.5227 -9.5227 -8.8853 -8.8853 -8.6231 -8.6231 -7.0079 -7.0079 -4.6242 -4.6242 -1.2703 -1.2703 -0.9992 -0.9992 -0.1283 -0.1283 0.0531 0.0531 0.8552 0.8552 1.3428 1.3428 1.6959 1.6959 1.8700 1.8700 2.0094 2.0094 2.2221 2.2221 2.6208 2.6208 2.7942 2.7942 2.9928 2.9928 5.3925 5.3925 5.5390 5.5390 5.9588 5.9588 6.4684 6.4684 k = 0.0000 0.1113-0.0143 ( 5579 PWs) bands (ev): -10.6302 -10.6302 -9.5374 -9.5374 -8.8826 -8.8826 -8.6257 -8.6257 -6.9971 -6.9971 -4.6266 -4.6266 -1.2749 -1.2749 -0.9771 -0.9771 -0.1369 -0.1369 0.0497 0.0497 0.8694 0.8694 1.3451 1.3451 1.6882 1.6882 1.8619 1.8619 2.0188 2.0188 2.2067 2.2067 2.6061 2.6061 2.7852 2.7852 2.9985 2.9985 5.3851 5.3851 5.5322 5.5322 5.9692 5.9692 6.4612 6.4612 k = 0.0000 0.1252-0.0161 ( 5582 PWs) bands (ev): -10.6225 -10.6225 -9.5532 -9.5532 -8.8797 -8.8797 -8.6286 -8.6286 -6.9856 -6.9856 -4.6293 -4.6293 -1.2767 -1.2767 -0.9567 -0.9567 -0.1453 -0.1453 0.0456 0.0456 0.8841 0.8841 1.3476 1.3476 1.6784 1.6784 1.8546 1.8546 2.0298 2.0298 2.1919 2.1919 2.5917 2.5917 2.7754 2.7754 3.0015 3.0015 5.3777 5.3777 5.5243 5.5243 5.9808 5.9808 6.4541 6.4541 k = 0.0000 0.1391-0.0178 ( 5582 PWs) bands (ev): -10.6143 -10.6143 -9.5700 -9.5700 -8.8764 -8.8764 -8.6317 -8.6317 -6.9735 -6.9735 -4.6322 -4.6322 -1.2758 -1.2758 -0.9384 -0.9384 -0.1533 -0.1533 0.0412 0.0412 0.8987 0.8987 1.3502 1.3502 1.6670 1.6670 1.8482 1.8482 2.0422 2.0422 2.1783 2.1783 2.5773 2.5773 2.7644 2.7644 3.0022 3.0022 5.3703 5.3703 5.5153 5.5153 5.9936 5.9936 6.4469 6.4469 k = 0.0000 0.1530-0.0196 ( 5584 PWs) bands (ev): -10.6056 -10.6056 -9.5873 -9.5873 -8.8730 -8.8730 -8.6350 -8.6350 -6.9612 -6.9612 -4.6351 -4.6351 -1.2722 -1.2722 -0.9227 -0.9227 -0.1609 -0.1609 0.0365 0.0365 0.9130 0.9130 1.3528 1.3528 1.6548 1.6548 1.8425 1.8425 2.0554 2.0554 2.1663 2.1663 2.5630 2.5630 2.7520 2.7520 3.0010 3.0010 5.3633 5.3633 5.5053 5.5053 6.0075 6.0075 6.4397 6.4397 k = 0.0000 0.1669-0.0214 ( 5584 PWs) bands (ev): -10.5965 -10.5965 -9.6050 -9.6050 -8.8694 -8.8694 -8.6385 -8.6385 -6.9489 -6.9489 -4.6381 -4.6381 -1.2659 -1.2659 -0.9099 -0.9099 -0.1680 -0.1680 0.0319 0.0319 0.9265 0.9265 1.3554 1.3554 1.6431 1.6431 1.8372 1.8372 2.0686 2.0686 2.1569 2.1569 2.5488 2.5488 2.7381 2.7381 2.9985 2.9985 5.3567 5.3567 5.4945 5.4945 6.0226 6.0226 6.4321 6.4321 k = 0.0000 0.1808-0.0232 ( 5585 PWs) bands (ev): -10.5873 -10.5873 -9.6227 -9.6227 -8.8658 -8.8658 -8.6421 -8.6421 -6.9368 -6.9368 -4.6412 -4.6412 -1.2572 -1.2572 -0.9004 -0.9004 -0.1748 -0.1748 0.0277 0.0277 0.9389 0.9389 1.3577 1.3577 1.6329 1.6329 1.8319 1.8319 2.0801 2.0801 2.1513 2.1513 2.5347 2.5347 2.7227 2.7227 2.9954 2.9954 5.3503 5.3503 5.4834 5.4834 6.0387 6.0387 6.4238 6.4238 k = 0.0000 0.1947-0.0250 ( 5581 PWs) bands (ev): -10.5780 -10.5780 -9.6400 -9.6400 -8.8621 -8.8621 -8.6457 -8.6457 -6.9251 -6.9251 -4.6441 -4.6441 -1.2461 -1.2461 -0.8943 -0.8943 -0.1813 -0.1813 0.0242 0.0242 0.9499 0.9499 1.3597 1.3597 1.6252 1.6252 1.8262 1.8262 2.0881 2.0881 2.1512 2.1512 2.5207 2.5207 2.7057 2.7057 2.9920 2.9920 5.3441 5.3441 5.4723 5.4723 6.0560 6.0560 6.4145 6.4145 k = 0.0000 0.2087-0.0268 ( 5585 PWs) bands (ev): -10.5690 -10.5690 -9.6568 -9.6568 -8.8584 -8.8584 -8.6493 -8.6493 -6.9140 -6.9140 -4.6470 -4.6470 -1.2330 -1.2330 -0.8917 -0.8917 -0.1877 -0.1877 0.0216 0.0216 0.9595 0.9595 1.3612 1.3612 1.6207 1.6207 1.8197 1.8197 2.0915 2.0915 2.1570 2.1570 2.5073 2.5073 2.6877 2.6877 2.9890 2.9890 5.3379 5.3379 5.4618 5.4618 6.0742 6.0742 6.4041 6.4041 k = 0.0000 0.2226-0.0286 ( 5587 PWs) bands (ev): -10.5602 -10.5602 -9.6726 -9.6726 -8.8548 -8.8548 -8.6528 -8.6528 -6.9037 -6.9037 -4.6497 -4.6497 -1.2181 -1.2181 -0.8924 -0.8924 -0.1938 -0.1938 0.0201 0.0201 0.9674 0.9674 1.3622 1.3622 1.6200 1.6200 1.8119 1.8119 2.0921 2.0921 2.1666 2.1666 2.4946 2.4946 2.6690 2.6690 2.9864 2.9864 5.3317 5.3317 5.4522 5.4522 6.0934 6.0934 6.3923 6.3923 k = 0.0000 0.2365-0.0303 ( 5591 PWs) bands (ev): -10.5521 -10.5521 -9.6871 -9.6871 -8.8515 -8.8515 -8.6561 -8.6561 -6.8944 -6.8944 -4.6522 -4.6522 -1.2020 -1.2020 -0.8962 -0.8962 -0.1998 -0.1998 0.0195 0.0195 0.9738 0.9738 1.3627 1.3627 1.6232 1.6232 1.8026 1.8026 2.0919 2.0919 2.1771 2.1771 2.4832 2.4832 2.6503 2.6503 2.9843 2.9843 5.3253 5.3253 5.4441 5.4441 6.1133 6.1133 6.3790 6.3790 k = 0.0000 0.2504-0.0321 ( 5589 PWs) bands (ev): -10.5447 -10.5447 -9.7001 -9.7001 -8.8485 -8.8485 -8.6591 -8.6591 -6.8862 -6.8862 -4.6544 -4.6544 -1.1852 -1.1852 -0.9026 -0.9026 -0.2054 -0.2054 0.0197 0.0197 0.9787 0.9787 1.3628 1.3628 1.6300 1.6300 1.7915 1.7915 2.0924 2.0924 2.1867 2.1867 2.4735 2.4735 2.6322 2.6322 2.9829 2.9829 5.3189 5.3189 5.4375 5.4375 6.1338 6.1338 6.3643 6.3643 k = 0.0000 0.2643-0.0339 ( 5592 PWs) bands (ev): -10.5383 -10.5383 -9.7111 -9.7111 -8.8458 -8.8458 -8.6617 -8.6617 -6.8793 -6.8793 -4.6562 -4.6562 -1.1685 -1.1685 -0.9108 -0.9108 -0.2104 -0.2104 0.0205 0.0205 0.9824 0.9824 1.3627 1.3627 1.6402 1.6402 1.7787 1.7787 2.0939 2.0939 2.1942 2.1942 2.4659 2.4659 2.6156 2.6156 2.9820 2.9820 5.3128 5.3128 5.4325 5.4325 6.1545 6.1545 6.3485 6.3485 k = 0.0000 0.2782-0.0357 ( 5589 PWs) bands (ev): -10.5331 -10.5331 -9.7201 -9.7201 -8.8436 -8.8436 -8.6638 -8.6638 -6.8739 -6.8739 -4.6577 -4.6577 -1.1529 -1.1529 -0.9197 -0.9197 -0.2146 -0.2146 0.0216 0.0216 0.9849 0.9849 1.3624 1.3624 1.6529 1.6529 1.7644 1.7644 2.0962 2.0962 2.1991 2.1991 2.4608 2.4608 2.6013 2.6013 2.9814 2.9814 5.3074 5.3074 5.4290 5.4290 6.1748 6.1748 6.3320 6.3320 k = 0.0000 0.2921-0.0375 ( 5583 PWs) bands (ev): -10.5292 -10.5292 -9.7266 -9.7266 -8.8420 -8.8420 -8.6654 -8.6654 -6.8699 -6.8699 -4.6588 -4.6588 -1.1399 -1.1399 -0.9281 -0.9281 -0.2179 -0.2179 0.0226 0.0226 0.9865 0.9865 1.3621 1.3621 1.6670 1.6670 1.7494 1.7494 2.0988 2.0988 2.2018 2.2018 2.4577 2.4577 2.5901 2.5901 2.9811 2.9811 5.3033 5.3033 5.4266 5.4266 6.1935 6.1935 6.3161 6.3161 k = 0.0000 0.3060-0.0393 ( 5592 PWs) bands (ev): -10.5268 -10.5268 -9.7306 -9.7306 -8.8410 -8.8410 -8.6664 -8.6664 -6.8675 -6.8675 -4.6595 -4.6595 -1.1311 -1.1311 -0.9341 -0.9341 -0.2199 -0.2199 0.0233 0.0233 0.9875 0.9875 1.3618 1.3618 1.6804 1.6804 1.7356 1.7356 2.1008 2.1008 2.2029 2.2029 2.4563 2.4563 2.5830 2.5830 2.9810 2.9810 5.3006 5.3006 5.4253 5.4253 6.2081 6.2081 6.3031 6.3031 k = 0.0000 0.3199-0.0410 ( 5598 PWs) bands (ev): -10.5260 -10.5260 -9.7320 -9.7320 -8.8407 -8.8407 -8.6667 -8.6667 -6.8667 -6.8667 -4.6597 -4.6597 -1.1279 -1.1279 -0.9363 -0.9363 -0.2205 -0.2205 0.0236 0.0236 0.9878 0.9878 1.3617 1.3617 1.6872 1.6872 1.7287 1.7287 2.1016 2.1016 2.2031 2.2031 2.4559 2.4559 2.5805 2.5805 2.9810 2.9810 5.2997 5.2997 5.4249 5.4249 6.2141 6.2141 6.2976 6.2976 k = 0.5000 0.2477-0.1778 ( 5602 PWs) bands (ev): -10.3663 -10.3663 -9.4197 -9.4197 -8.8479 -8.8479 -8.6151 -8.6151 -6.9230 -6.9230 -4.7823 -4.7823 -1.6029 -1.6029 -1.1130 -1.1130 -0.8859 -0.8859 -0.6603 -0.6603 0.4440 0.4440 1.0681 1.0681 1.2422 1.2422 1.7427 1.7427 1.9382 1.9382 2.1305 2.1305 2.3497 2.3497 2.7037 2.7037 3.3527 3.3527 5.3078 5.3078 5.4692 5.4692 5.8429 5.8429 6.7469 6.7469 k = 0.4881 0.2418-0.1735 ( 5598 PWs) bands (ev): -10.3667 -10.3667 -9.4198 -9.4198 -8.8480 -8.8480 -8.6150 -8.6150 -6.9231 -6.9231 -4.7819 -4.7819 -1.6023 -1.6023 -1.1126 -1.1126 -0.8856 -0.8856 -0.6596 -0.6596 0.4432 0.4432 1.0687 1.0687 1.2434 1.2434 1.7427 1.7427 1.9376 1.9376 2.1317 2.1317 2.3505 2.3505 2.7045 2.7045 3.3523 3.3523 5.3082 5.3082 5.4699 5.4699 5.8432 5.8432 6.7420 6.7420 k = 0.4762 0.2359-0.1693 ( 5601 PWs) bands (ev): -10.3681 -10.3681 -9.4201 -9.4201 -8.8483 -8.8483 -8.6149 -8.6149 -6.9234 -6.9234 -4.7808 -4.7808 -1.6006 -1.6006 -1.1114 -1.1114 -0.8847 -0.8847 -0.6575 -0.6575 0.4406 0.4406 1.0704 1.0704 1.2470 1.2470 1.7429 1.7429 1.9361 1.9361 2.1351 2.1351 2.3527 2.3527 2.7070 2.7070 3.3512 3.3512 5.3094 5.3094 5.4718 5.4718 5.8440 5.8440 6.7285 6.7285 k = 0.4643 0.2300-0.1651 ( 5598 PWs) bands (ev): -10.3703 -10.3703 -9.4206 -9.4206 -8.8487 -8.8487 -8.6148 -8.6148 -6.9239 -6.9239 -4.7791 -4.7791 -1.5977 -1.5977 -1.1093 -1.1093 -0.8832 -0.8832 -0.6539 -0.6539 0.4366 0.4366 1.0726 1.0726 1.2533 1.2533 1.7433 1.7433 1.9337 1.9337 2.1407 2.1407 2.3564 2.3564 2.7110 2.7110 3.3492 3.3492 5.3113 5.3113 5.4750 5.4750 5.8454 5.8454 6.7088 6.7088 k = 0.4524 0.2241-0.1608 ( 5595 PWs) bands (ev): -10.3734 -10.3734 -9.4213 -9.4213 -8.8493 -8.8493 -8.6145 -8.6145 -6.9247 -6.9247 -4.7766 -4.7766 -1.5937 -1.5937 -1.1063 -1.1063 -0.8813 -0.8813 -0.6488 -0.6488 0.4315 0.4315 1.0751 1.0751 1.2623 1.2623 1.7439 1.7439 1.9307 1.9307 2.1482 2.1482 2.3615 2.3615 2.7166 2.7166 3.3464 3.3464 5.3138 5.3138 5.4795 5.4795 5.8472 5.8472 6.6850 6.6850 k = 0.4405 0.2182-0.1566 ( 5592 PWs) bands (ev): -10.3774 -10.3774 -9.4221 -9.4221 -8.8500 -8.8500 -8.6142 -8.6142 -6.9257 -6.9257 -4.7735 -4.7735 -1.5886 -1.5886 -1.1023 -1.1023 -0.8792 -0.8792 -0.6421 -0.6421 0.4255 0.4255 1.0771 1.0771 1.2741 1.2741 1.7449 1.7449 1.9274 1.9274 2.1573 2.1573 2.3679 2.3679 2.7237 2.7237 3.3427 3.3427 5.3169 5.3169 5.4852 5.4852 5.8492 5.8492 6.6589 6.6589 k = 0.4286 0.2123-0.1524 ( 5592 PWs) bands (ev): -10.3821 -10.3821 -9.4232 -9.4232 -8.8509 -8.8509 -8.6139 -8.6139 -6.9270 -6.9270 -4.7698 -4.7698 -1.5825 -1.5825 -1.0972 -1.0972 -0.8771 -0.8771 -0.6336 -0.6336 0.4190 0.4190 1.0783 1.0783 1.2889 1.2889 1.7462 1.7462 1.9242 1.9242 2.1679 2.1679 2.3755 2.3755 2.7321 2.7321 3.3382 3.3382 5.3204 5.3204 5.4922 5.4922 5.8513 5.8513 6.6317 6.6317 k = 0.4167 0.2064-0.1481 ( 5592 PWs) bands (ev): -10.3877 -10.3877 -9.4244 -9.4244 -8.8519 -8.8519 -8.6135 -8.6135 -6.9285 -6.9285 -4.7655 -4.7655 -1.5754 -1.5754 -1.0910 -1.0910 -0.8750 -0.8750 -0.6232 -0.6232 0.4125 0.4125 1.0784 1.0784 1.3064 1.3064 1.7480 1.7480 1.9213 1.9213 2.1796 2.1796 2.3842 2.3842 2.7416 2.7416 3.3327 3.3327 5.3242 5.3242 5.5005 5.5005 5.8531 5.8531 6.6043 6.6043 k = 0.4048 0.2005-0.1439 ( 5596 PWs) bands (ev): -10.3940 -10.3940 -9.4257 -9.4257 -8.8531 -8.8531 -8.6131 -8.6131 -6.9302 -6.9302 -4.7607 -4.7607 -1.5674 -1.5674 -1.0835 -1.0835 -0.8732 -0.8732 -0.6108 -0.6108 0.4063 0.4063 1.0772 1.0772 1.3262 1.3262 1.7504 1.7504 1.9190 1.9190 2.1925 2.1925 2.3940 2.3940 2.7521 2.7521 3.3261 3.3261 5.3281 5.3281 5.5101 5.5101 5.8544 5.8544 6.5774 6.5774 k = 0.3929 0.1946-0.1397 ( 5603 PWs) bands (ev): -10.4010 -10.4010 -9.4272 -9.4272 -8.8544 -8.8544 -8.6127 -8.6127 -6.9322 -6.9322 -4.7554 -4.7554 -1.5586 -1.5586 -1.0747 -1.0747 -0.8719 -0.8719 -0.5965 -0.5965 0.4008 0.4008 1.0747 1.0747 1.3479 1.3479 1.7534 1.7534 1.9174 1.9174 2.2063 2.2063 2.4047 2.4047 2.7634 2.7634 3.3186 3.3186 5.3320 5.3320 5.5208 5.5208 5.8549 5.8549 6.5519 6.5519 k = 0.3810 0.1887-0.1354 ( 5609 PWs) bands (ev): -10.4086 -10.4086 -9.4288 -9.4288 -8.8557 -8.8557 -8.6123 -8.6123 -6.9344 -6.9344 -4.7497 -4.7497 -1.5489 -1.5489 -1.0644 -1.0644 -0.8710 -0.8710 -0.5800 -0.5800 0.3964 0.3964 1.0711 1.0711 1.3709 1.3709 1.7570 1.7570 1.9168 1.9168 2.2209 2.2209 2.4163 2.4163 2.7753 2.7753 3.3099 3.3099 5.3356 5.3356 5.5327 5.5327 5.8542 5.8542 6.5284 6.5284 k = 0.3690 0.1828-0.1312 ( 5607 PWs) bands (ev): -10.4169 -10.4169 -9.4305 -9.4305 -8.8572 -8.8572 -8.6118 -8.6118 -6.9368 -6.9368 -4.7437 -4.7437 -1.5386 -1.5386 -1.0526 -1.0526 -0.8707 -0.8707 -0.5616 -0.5616 0.3933 0.3933 1.0665 1.0665 1.3946 1.3946 1.7613 1.7613 1.9172 1.9172 2.2363 2.2363 2.4288 2.4288 2.7875 2.7875 3.3001 3.3001 5.3389 5.3389 5.5456 5.5456 5.8520 5.8520 6.5076 6.5076 k = 0.3571 0.1769-0.1270 ( 5602 PWs) bands (ev): -10.4257 -10.4257 -9.4323 -9.4323 -8.8588 -8.8588 -8.6114 -8.6114 -6.9396 -6.9396 -4.7374 -4.7374 -1.5276 -1.5276 -1.0394 -1.0394 -0.8710 -0.8710 -0.5411 -0.5411 0.3918 0.3918 1.0611 1.0611 1.4186 1.4186 1.7663 1.7663 1.9188 1.9188 2.2523 2.2523 2.4420 2.4420 2.7997 2.7997 3.2890 3.2890 5.3416 5.3416 5.5595 5.5595 5.8481 5.8481 6.4900 6.4900 k = 0.3452 0.1710-0.1227 ( 5601 PWs) bands (ev): -10.4350 -10.4350 -9.4341 -9.4341 -8.8605 -8.8605 -8.6110 -8.6110 -6.9425 -6.9425 -4.7309 -4.7309 -1.5161 -1.5161 -1.0246 -1.0246 -0.8717 -0.8717 -0.5188 -0.5188 0.3923 0.3923 1.0550 1.0550 1.4424 1.4424 1.7721 1.7721 1.9216 1.9216 2.2688 2.2688 2.4559 2.4559 2.8119 2.8119 3.2768 3.2768 5.3437 5.3437 5.5742 5.5742 5.8424 5.8424 6.4759 6.4759 k = 0.3333 0.1651-0.1185 ( 5604 PWs) bands (ev): -10.4448 -10.4448 -9.4361 -9.4361 -8.8622 -8.8622 -8.6106 -8.6106 -6.9457 -6.9457 -4.7243 -4.7243 -1.5042 -1.5042 -1.0086 -1.0086 -0.8727 -0.8727 -0.4946 -0.4946 0.3948 0.3948 1.0485 1.0485 1.4655 1.4655 1.7786 1.7786 1.9257 1.9257 2.2857 2.2857 2.4704 2.4704 2.8237 2.8237 3.2632 3.2632 5.3451 5.3451 5.5894 5.5894 5.8351 5.8351 6.4656 6.4656 k = 0.3214 0.1592-0.1143 ( 5605 PWs) bands (ev): -10.4549 -10.4549 -9.4380 -9.4380 -8.8639 -8.8639 -8.6102 -8.6102 -6.9492 -6.9492 -4.7176 -4.7176 -1.4919 -1.4919 -0.9917 -0.9917 -0.8735 -0.8735 -0.4688 -0.4688 0.3995 0.3995 1.0418 1.0418 1.4876 1.4876 1.7860 1.7860 1.9310 1.9310 2.3027 2.3027 2.4853 2.4853 2.8350 2.8350 3.2484 3.2484 5.3456 5.3456 5.6051 5.6051 5.8262 5.8262 6.4591 6.4591 k = 0.3095 0.1533-0.1100 ( 5605 PWs) bands (ev): -10.4654 -10.4654 -9.4400 -9.4400 -8.8657 -8.8657 -8.6099 -8.6099 -6.9529 -6.9529 -4.7108 -4.7108 -1.4794 -1.4794 -0.9746 -0.9746 -0.8733 -0.8733 -0.4415 -0.4415 0.4067 0.4067 1.0348 1.0348 1.5084 1.5084 1.7941 1.7941 1.9375 1.9375 2.3198 2.3198 2.5006 2.5006 2.8458 2.8458 3.2323 3.2323 5.3454 5.3454 5.6208 5.6208 5.8164 5.8164 6.4560 6.4560 k = 0.2976 0.1474-0.1058 ( 5606 PWs) bands (ev): -10.4760 -10.4760 -9.4420 -9.4420 -8.8675 -8.8675 -8.6096 -8.6096 -6.9568 -6.9568 -4.7041 -4.7041 -1.4666 -1.4666 -0.9590 -0.9590 -0.8704 -0.8704 -0.4129 -0.4129 0.4164 0.4164 1.0279 1.0279 1.5277 1.5277 1.8029 1.8029 1.9452 1.9452 2.3367 2.3367 2.5158 2.5158 2.8558 2.8558 3.2150 3.2150 5.3444 5.3444 5.6361 5.6361 5.8063 5.8063 6.4560 6.4560 k = 0.2857 0.1415-0.1016 ( 5608 PWs) bands (ev): -10.4869 -10.4869 -9.4440 -9.4440 -8.8694 -8.8694 -8.6094 -8.6094 -6.9609 -6.9609 -4.6974 -4.6974 -1.4537 -1.4537 -0.9472 -0.9472 -0.8625 -0.8625 -0.3832 -0.3832 0.4287 0.4287 1.0211 1.0211 1.5454 1.5454 1.8125 1.8125 1.9539 1.9539 2.3531 2.3531 2.5309 2.5309 2.8650 2.8650 3.1966 3.1966 5.3428 5.3428 5.6502 5.6502 5.7968 5.7968 6.4586 6.4586 k = 0.2738 0.1357-0.0973 ( 5603 PWs) bands (ev): -10.4979 -10.4979 -9.4459 -9.4459 -8.8712 -8.8712 -8.6092 -8.6092 -6.9652 -6.9652 -4.6909 -4.6909 -1.4407 -1.4407 -0.9414 -0.9414 -0.8473 -0.8473 -0.3526 -0.3526 0.4437 0.4437 1.0146 1.0146 1.5616 1.5616 1.8227 1.8227 1.9635 1.9635 2.3688 2.3688 2.5454 2.5454 2.8735 2.8735 3.1771 3.1771 5.3408 5.3408 5.6622 5.6622 5.7892 5.7892 6.4632 6.4632 k = 0.2619 0.1298-0.0931 ( 5601 PWs) bands (ev): -10.5089 -10.5089 -9.4479 -9.4479 -8.8730 -8.8730 -8.6091 -8.6091 -6.9697 -6.9697 -4.6845 -4.6845 -1.4277 -1.4277 -0.9412 -0.9412 -0.8253 -0.8253 -0.3214 -0.3214 0.4614 0.4614 1.0084 1.0084 1.5762 1.5762 1.8334 1.8334 1.9738 1.9738 2.3836 2.3836 2.5589 2.5589 2.8811 2.8811 3.1570 3.1570 5.3386 5.3386 5.6707 5.6707 5.7850 5.7850 6.4693 6.4693 k = 0.2500 0.1239-0.0889 ( 5598 PWs) bands (ev): -10.5199 -10.5199 -9.4497 -9.4497 -8.8747 -8.8747 -8.6091 -8.6091 -6.9743 -6.9743 -4.6783 -4.6783 -1.4147 -1.4147 -0.9447 -0.9447 -0.7983 -0.7983 -0.2897 -0.2897 0.4819 0.4819 1.0027 1.0027 1.5893 1.5893 1.8445 1.8445 1.9848 1.9848 2.3971 2.3971 2.5711 2.5711 2.8879 2.8879 3.1363 3.1363 5.3365 5.3365 5.6745 5.6745 5.7855 5.7855 6.4763 6.4763 k = 0.2381 0.1180-0.0846 ( 5601 PWs) bands (ev): -10.5309 -10.5309 -9.4516 -9.4516 -8.8764 -8.8764 -8.6091 -8.6091 -6.9790 -6.9790 -4.6724 -4.6724 -1.4018 -1.4018 -0.9507 -0.9507 -0.7676 -0.7676 -0.2580 -0.2580 0.5049 0.5049 0.9975 0.9975 1.6012 1.6012 1.8558 1.8558 1.9960 1.9960 2.4089 2.4089 2.5819 2.5819 2.8938 2.8938 3.1156 3.1156 5.3346 5.3346 5.6733 5.6733 5.7910 5.7910 6.4836 6.4836 k = 0.2262 0.1121-0.0804 ( 5597 PWs) bands (ev): -10.5417 -10.5417 -9.4533 -9.4533 -8.8781 -8.8781 -8.6092 -8.6092 -6.9839 -6.9839 -4.6667 -4.6667 -1.3890 -1.3890 -0.9583 -0.9583 -0.7342 -0.7342 -0.2265 -0.2265 0.5305 0.5305 0.9932 0.9932 1.6120 1.6120 1.8673 1.8673 2.0074 2.0074 2.4186 2.4186 2.5910 2.5910 2.8987 2.8987 3.0953 3.0953 5.3334 5.3334 5.6681 5.6681 5.8005 5.8005 6.4909 6.4909 k = 0.2143 0.1062-0.0762 ( 5601 PWs) bands (ev): -10.5524 -10.5524 -9.4550 -9.4550 -8.8797 -8.8797 -8.6093 -8.6093 -6.9888 -6.9888 -4.6613 -4.6613 -1.3762 -1.3762 -0.9669 -0.9669 -0.6986 -0.6986 -0.1955 -0.1955 0.5583 0.5583 0.9897 0.9897 1.6217 1.6217 1.8788 1.8788 2.0184 2.0184 2.4255 2.4255 2.5988 2.5988 2.9021 2.9021 3.0761 3.0761 5.3329 5.3329 5.6605 5.6605 5.8123 5.8123 6.4978 6.4978 k = 0.2024 0.1003-0.0719 ( 5604 PWs) bands (ev): -10.5628 -10.5628 -9.4566 -9.4566 -8.8813 -8.8813 -8.6095 -8.6095 -6.9937 -6.9937 -4.6561 -4.6561 -1.3636 -1.3636 -0.9763 -0.9763 -0.6611 -0.6611 -0.1652 -0.1652 0.5881 0.5881 0.9875 0.9875 1.6306 1.6306 1.8903 1.8903 2.0289 2.0289 2.4291 2.4291 2.6055 2.6055 2.9038 2.9038 3.0585 3.0585 5.3335 5.3335 5.6515 5.6515 5.8252 5.8252 6.5039 6.5039 k = 0.1905 0.0944-0.0677 ( 5601 PWs) bands (ev): -10.5729 -10.5729 -9.4582 -9.4582 -8.8828 -8.8828 -8.6098 -8.6098 -6.9987 -6.9987 -4.6513 -4.6513 -1.3512 -1.3512 -0.9863 -0.9863 -0.6222 -0.6222 -0.1360 -0.1360 0.6193 0.6193 0.9870 0.9870 1.6387 1.6387 1.9015 1.9015 2.0385 2.0385 2.4289 2.4289 2.6118 2.6118 2.9033 2.9033 3.0432 3.0432 5.3351 5.3351 5.6420 5.6420 5.8383 5.8383 6.5090 6.5090 k = 0.1786 0.0885-0.0635 ( 5597 PWs) bands (ev): -10.5827 -10.5827 -9.4596 -9.4596 -8.8842 -8.8842 -8.6100 -8.6100 -7.0036 -7.0036 -4.6468 -4.6468 -1.3389 -1.3389 -0.9967 -0.9967 -0.5819 -0.5819 -0.1081 -0.1081 0.6512 0.6512 0.9886 0.9886 1.6462 1.6462 1.9123 1.9123 2.0467 2.0467 2.4244 2.4244 2.6183 2.6183 2.9004 2.9004 3.0302 3.0302 5.3379 5.3379 5.6324 5.6324 5.8511 5.8511 6.5131 6.5131 k = 0.1667 0.0826-0.0593 ( 5588 PWs) bands (ev): -10.5920 -10.5920 -9.4610 -9.4610 -8.8855 -8.8855 -8.6104 -8.6104 -7.0084 -7.0084 -4.6426 -4.6426 -1.3269 -1.3269 -1.0075 -1.0075 -0.5406 -0.5406 -0.0818 -0.0818 0.6827 0.6827 0.9932 0.9932 1.6531 1.6531 1.9224 1.9224 2.0534 2.0534 2.4158 2.4158 2.6254 2.6254 2.8954 2.8954 3.0196 3.0196 5.3419 5.3419 5.6230 5.6230 5.8632 5.8632 6.5160 6.5160 k = 0.1548 0.0767-0.0550 ( 5580 PWs) bands (ev): -10.6010 -10.6010 -9.4622 -9.4622 -8.8868 -8.8868 -8.6107 -8.6107 -7.0131 -7.0131 -4.6387 -4.6387 -1.3149 -1.3149 -1.0185 -1.0185 -0.4986 -0.4986 -0.0572 -0.0572 0.7124 0.7124 1.0019 1.0019 1.6596 1.6596 1.9317 1.9317 2.0581 2.0581 2.4035 2.4035 2.6333 2.6333 2.8885 2.8885 3.0108 3.0108 5.3470 5.3470 5.6141 5.6141 5.8744 5.8744 6.5178 6.5178 k = 0.1429 0.0708-0.0508 ( 5582 PWs) bands (ev): -10.6094 -10.6094 -9.4634 -9.4634 -8.8879 -8.8879 -8.6111 -8.6111 -7.0176 -7.0176 -4.6351 -4.6351 -1.3032 -1.3032 -1.0297 -1.0297 -0.4562 -0.4562 -0.0346 -0.0346 0.7388 0.7388 1.0157 1.0157 1.6655 1.6655 1.9396 1.9396 2.0606 2.0606 2.3886 2.3886 2.6420 2.6420 2.8805 2.8805 3.0030 3.0030 5.3530 5.3530 5.6056 5.6056 5.8843 5.8843 6.5186 6.5186 k = 0.1310 0.0649-0.0466 ( 5580 PWs) bands (ev): -10.6173 -10.6173 -9.4644 -9.4644 -8.8890 -8.8890 -8.6115 -8.6115 -7.0219 -7.0219 -4.6319 -4.6319 -1.2917 -1.2917 -1.0410 -1.0410 -0.4137 -0.4137 -0.0142 -0.0142 0.7606 0.7606 1.0356 1.0356 1.6711 1.6711 1.9458 1.9458 2.0608 2.0608 2.3723 2.3723 2.6512 2.6512 2.8719 2.8719 2.9955 2.9955 5.3599 5.3599 5.5979 5.5979 5.8930 5.8930 6.5184 6.5184 k = 0.1190 0.0590-0.0423 ( 5580 PWs) bands (ev): -10.6247 -10.6247 -9.4654 -9.4654 -8.8899 -8.8899 -8.6119 -8.6119 -7.0260 -7.0260 -4.6289 -4.6289 -1.2803 -1.2803 -1.0524 -1.0524 -0.3714 -0.3714 0.0040 0.0040 0.7771 0.7771 1.0617 1.0617 1.6762 1.6762 1.9498 1.9498 2.0587 2.0587 2.3559 2.3559 2.6606 2.6606 2.8635 2.8635 2.9879 2.9879 5.3673 5.3673 5.5908 5.5908 5.9005 5.9005 6.5175 6.5175 k = 0.1071 0.0531-0.0381 ( 5575 PWs) bands (ev): -10.6314 -10.6314 -9.4663 -9.4663 -8.8908 -8.8908 -8.6123 -8.6123 -7.0299 -7.0299 -4.6263 -4.6263 -1.2691 -1.2691 -1.0637 -1.0637 -0.3298 -0.3298 0.0198 0.0198 0.7885 0.7885 1.0932 1.0932 1.6810 1.6810 1.9510 1.9510 2.0544 2.0544 2.3404 2.3404 2.6698 2.6698 2.8556 2.8556 2.9799 2.9799 5.3752 5.3752 5.5845 5.5845 5.9066 5.9066 6.5160 6.5160 k = 0.0952 0.0472-0.0339 ( 5578 PWs) bands (ev): -10.6376 -10.6376 -9.4671 -9.4671 -8.8916 -8.8916 -8.6127 -8.6127 -7.0334 -7.0334 -4.6240 -4.6240 -1.2581 -1.2581 -1.0750 -1.0750 -0.2894 -0.2894 0.0331 0.0331 0.7957 0.7957 1.1285 1.1285 1.6856 1.6856 1.9493 1.9493 2.0483 2.0483 2.3268 2.3268 2.6782 2.6782 2.8487 2.8487 2.9713 2.9713 5.3831 5.3831 5.5791 5.5791 5.9116 5.9116 6.5142 6.5142 k = 0.0833 0.0413-0.0296 ( 5578 PWs) bands (ev): -10.6430 -10.6430 -9.4677 -9.4677 -8.8923 -8.8923 -8.6130 -8.6130 -7.0366 -7.0366 -4.6219 -4.6219 -1.2472 -1.2472 -1.0861 -1.0861 -0.2506 -0.2506 0.0438 0.0438 0.7997 0.7997 1.1658 1.1658 1.6898 1.6898 1.9449 1.9449 2.0407 2.0407 2.3156 2.3156 2.6855 2.6855 2.8433 2.8433 2.9622 2.9622 5.3909 5.3909 5.5744 5.5744 5.9154 5.9154 6.5121 6.5121 k = 0.0714 0.0354-0.0254 ( 5572 PWs) bands (ev): -10.6478 -10.6478 -9.4683 -9.4683 -8.8929 -8.8929 -8.6133 -8.6133 -7.0395 -7.0395 -4.6202 -4.6202 -1.2366 -1.2366 -1.0971 -1.0971 -0.2141 -0.2141 0.0519 0.0519 0.8014 0.8014 1.2030 1.2030 1.6937 1.6937 1.9384 1.9384 2.0318 2.0318 2.3070 2.3070 2.6911 2.6911 2.8398 2.8398 2.9528 2.9528 5.3982 5.3982 5.5704 5.5704 5.9183 5.9183 6.5100 6.5100 k = 0.0595 0.0295-0.0212 ( 5568 PWs) bands (ev): -10.6519 -10.6519 -9.4688 -9.4688 -8.8934 -8.8934 -8.6136 -8.6136 -7.0419 -7.0419 -4.6187 -4.6187 -1.2261 -1.2261 -1.1079 -1.1079 -0.1804 -0.1804 0.0575 0.0575 0.8018 0.8018 1.2385 1.2385 1.6973 1.6973 1.9311 1.9311 2.0217 2.0217 2.3009 2.3009 2.6949 2.6949 2.8386 2.8386 2.9434 2.9434 5.4049 5.4049 5.5673 5.5673 5.9203 5.9203 6.5080 6.5080 k = 0.0476 0.0236-0.0169 ( 5566 PWs) bands (ev): -10.6553 -10.6553 -9.4692 -9.4692 -8.8938 -8.8938 -8.6139 -8.6139 -7.0440 -7.0440 -4.6175 -4.6175 -1.2160 -1.2160 -1.1183 -1.1183 -0.1504 -0.1504 0.0606 0.0606 0.8013 0.8013 1.2704 1.2704 1.7005 1.7005 1.9241 1.9241 2.0108 2.0108 2.2968 2.2968 2.6968 2.6968 2.8395 2.8395 2.9342 2.9342 5.4107 5.4107 5.5648 5.5648 5.9217 5.9217 6.5061 6.5061 k = 0.0357 0.0177-0.0127 ( 5565 PWs) bands (ev): -10.6579 -10.6579 -9.4695 -9.4695 -8.8941 -8.8941 -8.6141 -8.6141 -7.0456 -7.0456 -4.6166 -4.6166 -1.2064 -1.2064 -1.1282 -1.1282 -0.1251 -0.1251 0.0617 0.0617 0.8005 0.8005 1.2972 1.2972 1.7032 1.7032 1.9186 1.9186 1.9999 1.9999 2.2943 2.2943 2.6973 2.6973 2.8422 2.8422 2.9256 2.9256 5.4154 5.4154 5.5629 5.5629 5.9225 5.9225 6.5046 6.5046 k = 0.0238 0.0118-0.0085 ( 5565 PWs) bands (ev): -10.6598 -10.6598 -9.4697 -9.4697 -8.8943 -8.8943 -8.6142 -8.6142 -7.0467 -7.0467 -4.6159 -4.6159 -1.1978 -1.1978 -1.1371 -1.1371 -0.1055 -0.1055 0.0615 0.0615 0.7997 0.7997 1.3176 1.3176 1.7052 1.7052 1.9152 1.9152 1.9900 1.9900 2.2930 2.2930 2.6969 2.6969 2.8456 2.8456 2.9183 2.9183 5.4188 5.4188 5.5617 5.5617 5.9230 5.9230 6.5035 6.5035 k = 0.0119 0.0059-0.0042 ( 5565 PWs) bands (ev): -10.6610 -10.6610 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0474 -7.0474 -4.6155 -4.6155 -1.1911 -1.1911 -1.1439 -1.1439 -0.0929 -0.0929 0.0607 0.0607 0.7991 0.7991 1.3303 1.3303 1.7065 1.7065 1.9136 1.9136 1.9830 1.9830 2.2924 2.2924 2.6964 2.6964 2.8486 2.8486 2.9132 2.9132 5.4209 5.4209 5.5610 5.5610 5.9233 5.9233 6.5028 6.5028 k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6614 -10.6614 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0476 -7.0476 -4.6154 -4.6154 -1.1884 -1.1884 -1.1466 -1.1466 -0.0886 -0.0886 0.0603 0.0603 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9113 2.9113 5.4216 5.4216 5.5607 5.5607 5.9234 5.9234 6.5026 6.5026 k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6614 -10.6614 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0476 -7.0476 -4.6154 -4.6154 -1.1884 -1.1884 -1.1466 -1.1466 -0.0886 -0.0886 0.0603 0.0603 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9113 2.9113 5.4216 5.4216 5.5607 5.5607 5.9234 5.9234 6.5026 6.5026 k = 0.0000 0.0000 0.0139 ( 5562 PWs) bands (ev): -10.6610 -10.6610 -9.4695 -9.4695 -8.8962 -8.8962 -8.6149 -8.6149 -7.0461 -7.0461 -4.6146 -4.6146 -1.1973 -1.1973 -1.1382 -1.1382 -0.0905 -0.0905 0.0622 0.0622 0.8006 0.8006 1.3336 1.3336 1.7056 1.7056 1.9130 1.9130 1.9818 1.9818 2.2916 2.2916 2.6943 2.6943 2.8475 2.8475 2.9127 2.9127 5.4225 5.4225 5.5625 5.5625 5.9216 5.9216 6.5030 6.5030 k = 0.0000 0.0000 0.0277 ( 5563 PWs) bands (ev): -10.6597 -10.6597 -9.4683 -9.4683 -8.9011 -8.9011 -8.6166 -8.6166 -7.0415 -7.0415 -4.6122 -4.6122 -1.2154 -1.2154 -1.1214 -1.1214 -0.0960 -0.0960 0.0675 0.0675 0.8053 0.8053 1.3309 1.3309 1.7013 1.7013 1.9127 1.9127 1.9856 1.9856 2.2900 2.2900 2.6887 2.6887 2.8411 2.8411 2.9160 2.9160 5.4250 5.4250 5.5676 5.5676 5.9163 5.9163 6.5042 6.5042 k = 0.0000 0.0000 0.0416 ( 5565 PWs) bands (ev): -10.6577 -10.6577 -9.4663 -9.4663 -8.9090 -8.9090 -8.6194 -8.6194 -7.0340 -7.0340 -4.6083 -4.6083 -1.2364 -1.2364 -1.1026 -1.1026 -0.1041 -0.1041 0.0755 0.0755 0.8130 0.8130 1.3267 1.3267 1.6939 1.6939 1.9129 1.9129 1.9913 1.9913 2.2872 2.2872 2.6798 2.6798 2.8322 2.8322 2.9198 2.9198 5.4293 5.4293 5.5759 5.5759 5.9078 5.9078 6.5060 6.5060 k = 0.0000 0.0000 0.0554 ( 5567 PWs) bands (ev): -10.6549 -10.6549 -9.4635 -9.4635 -8.9199 -8.9199 -8.6234 -8.6234 -7.0238 -7.0238 -4.6029 -4.6029 -1.2589 -1.2589 -1.0828 -1.0828 -0.1142 -0.1142 0.0853 0.0853 0.8232 0.8232 1.3213 1.3213 1.6830 1.6830 1.9143 1.9143 1.9982 1.9982 2.2835 2.2835 2.6683 2.6683 2.8219 2.8219 2.9228 2.9228 5.4351 5.4351 5.5870 5.5870 5.8966 5.8966 6.5081 6.5081 k = 0.0000 0.0000 0.0693 ( 5572 PWs) bands (ev): -10.6514 -10.6514 -9.4600 -9.4600 -8.9332 -8.9332 -8.6286 -8.6286 -7.0111 -7.0111 -4.5962 -4.5962 -1.2825 -1.2825 -1.0624 -1.0624 -0.1253 -0.1253 0.0960 0.0960 0.8354 0.8354 1.3151 1.3151 1.6688 1.6688 1.9168 1.9168 2.0062 2.0062 2.2789 2.2789 2.6548 2.6548 2.8106 2.8106 2.9245 2.9245 5.4422 5.4422 5.6004 5.6004 5.8832 5.8832 6.5098 6.5098 k = 0.0000 0.0000 0.0831 ( 5575 PWs) bands (ev): -10.6472 -10.6472 -9.4558 -9.4558 -8.9487 -8.9487 -8.6349 -8.6349 -6.9962 -6.9962 -4.5882 -4.5882 -1.3070 -1.3070 -1.0413 -1.0413 -0.1369 -0.1369 0.1070 0.1070 0.8489 0.8489 1.3086 1.3086 1.6518 1.6518 1.9201 1.9201 2.0149 2.0149 2.2737 2.2737 2.6401 2.6401 2.7988 2.7988 2.9246 2.9246 5.4503 5.4503 5.6158 5.6158 5.8685 5.8685 6.5110 6.5110 k = 0.0000 0.0000 0.0970 ( 5574 PWs) bands (ev): -10.6423 -10.6423 -9.4510 -9.4510 -8.9660 -8.9660 -8.6423 -8.6423 -6.9794 -6.9794 -4.5791 -4.5791 -1.3322 -1.3322 -1.0195 -1.0195 -0.1486 -0.1486 0.1178 0.1178 0.8629 0.8629 1.3019 1.3019 1.6327 1.6327 1.9236 1.9236 2.0242 2.0242 2.2681 2.2681 2.6247 2.6247 2.7867 2.7867 2.9231 2.9231 5.4587 5.4587 5.6326 5.6326 5.8532 5.8532 6.5109 6.5109 k = 0.0000 0.0000 0.1109 ( 5579 PWs) bands (ev): -10.6369 -10.6369 -9.4457 -9.4457 -8.9847 -8.9847 -8.6507 -8.6507 -6.9611 -6.9611 -4.5690 -4.5690 -1.3578 -1.3578 -0.9970 -0.9970 -0.1599 -0.1599 0.1280 0.1280 0.8768 0.8768 1.2950 1.2950 1.6127 1.6127 1.9264 1.9264 2.0340 2.0340 2.2624 2.2624 2.6090 2.6090 2.7747 2.7747 2.9200 2.9200 5.4666 5.4666 5.6504 5.6504 5.8385 5.8385 6.5094 6.5094 k = 0.0000 0.0000 0.1247 ( 5576 PWs) bands (ev): -10.6310 -10.6310 -9.4399 -9.4399 -9.0043 -9.0043 -8.6601 -8.6601 -6.9417 -6.9417 -4.5582 -4.5582 -1.3835 -1.3835 -0.9740 -0.9740 -0.1708 -0.1708 0.1375 0.1375 0.8897 0.8897 1.2876 1.2876 1.5934 1.5934 1.9281 1.9281 2.0441 2.0441 2.2572 2.2572 2.5930 2.5930 2.7631 2.7631 2.9158 2.9158 5.4731 5.4731 5.6685 5.6685 5.8256 5.8256 6.5061 6.5061 k = 0.0000 0.0000 0.1386 ( 5577 PWs) bands (ev): -10.6247 -10.6247 -9.4338 -9.4338 -9.0244 -9.0244 -8.6702 -8.6702 -6.9215 -6.9215 -4.5469 -4.5469 -1.4091 -1.4091 -0.9504 -0.9504 -0.1808 -0.1808 0.1459 0.1459 0.9013 0.9013 1.2789 1.2789 1.5765 1.5765 1.9282 1.9282 2.0541 2.0541 2.2527 2.2527 2.5769 2.5769 2.7523 2.7523 2.9106 2.9106 5.4773 5.4773 5.6861 5.6861 5.8162 5.8162 6.5009 6.5009 k = 0.0000 0.0000 0.1524 ( 5574 PWs) bands (ev): -10.6181 -10.6181 -9.4275 -9.4275 -9.0445 -9.0445 -8.6810 -8.6810 -6.9011 -6.9011 -4.5352 -4.5352 -1.4343 -1.4343 -0.9266 -0.9266 -0.1899 -0.1899 0.1530 0.1530 0.9110 0.9110 1.2679 1.2679 1.5636 1.5636 1.9268 1.9268 2.0635 2.0635 2.2496 2.2496 2.5603 2.5603 2.7429 2.7429 2.9047 2.9047 5.4784 5.4784 5.7018 5.7018 5.8122 5.8122 6.4937 6.4937 k = 0.0000 0.0000 0.1663 ( 5576 PWs) bands (ev): -10.6114 -10.6114 -9.4212 -9.4212 -9.0643 -9.0643 -8.6922 -8.6922 -6.8806 -6.8806 -4.5233 -4.5233 -1.4587 -1.4587 -0.9027 -0.9027 -0.1979 -0.1979 0.1588 0.1588 0.9188 0.9188 1.2534 1.2534 1.5562 1.5562 1.9238 1.9238 2.0719 2.0719 2.2480 2.2480 2.5433 2.5433 2.7352 2.7352 2.8984 2.8984 5.4758 5.4758 5.7140 5.7140 5.8154 5.8154 6.4847 6.4847 k = 0.0000 0.0000 0.1801 ( 5574 PWs) bands (ev): -10.6046 -10.6046 -9.4149 -9.4149 -9.0834 -9.0834 -8.7037 -8.7037 -6.8606 -6.8606 -4.5115 -4.5115 -1.4821 -1.4821 -0.8791 -0.8791 -0.2047 -0.2047 0.1632 0.1632 0.9249 0.9249 1.2351 1.2351 1.5549 1.5549 1.9194 1.9194 2.0792 2.0792 2.2483 2.2483 2.5255 2.5255 2.7295 2.7295 2.8919 2.8919 5.4696 5.4696 5.7223 5.7223 5.8261 5.8261 6.4740 6.4740 k = 0.0000 0.0000 0.1940 ( 5577 PWs) bands (ev): -10.5978 -10.5978 -9.4089 -9.4089 -9.1014 -9.1014 -8.7152 -8.7152 -6.8414 -6.8414 -4.5000 -4.5000 -1.5042 -1.5042 -0.8560 -0.8560 -0.2102 -0.2102 0.1662 0.1662 0.9296 0.9296 1.2132 1.2132 1.5595 1.5595 1.9137 1.9137 2.0852 2.0852 2.2505 2.2505 2.5070 2.5070 2.7258 2.7258 2.8854 2.8854 5.4603 5.4603 5.7275 5.7275 5.8427 5.8427 6.4621 6.4621 k = 0.0000 0.0000 0.2078 ( 5578 PWs) bands (ev): -10.5913 -10.5913 -9.4033 -9.4033 -9.1180 -9.1180 -8.7266 -8.7266 -6.8232 -6.8232 -4.4891 -4.4891 -1.5247 -1.5247 -0.8340 -0.8340 -0.2144 -0.2144 0.1678 0.1678 0.9334 0.9334 1.1884 1.1884 1.5689 1.5689 1.9071 1.9071 2.0900 2.0900 2.2545 2.2545 2.4879 2.4879 2.7242 2.7242 2.8790 2.8790 5.4488 5.4488 5.7311 5.7311 5.8629 5.8629 6.4492 6.4492 k = 0.0000 0.0000 0.2217 ( 5575 PWs) bands (ev): -10.5851 -10.5851 -9.3984 -9.3984 -9.1328 -9.1328 -8.7374 -8.7374 -6.8064 -6.8064 -4.4788 -4.4788 -1.5435 -1.5435 -0.8133 -0.8133 -0.2172 -0.2172 0.1681 0.1681 0.9368 0.9368 1.1618 1.1618 1.5817 1.5817 1.8996 1.8996 2.0941 2.0941 2.2601 2.2601 2.4684 2.4684 2.7242 2.7242 2.8729 2.8729 5.4359 5.4359 5.7341 5.7341 5.8845 5.8845 6.4359 6.4359 k = 0.0000 0.0000 0.2356 ( 5571 PWs) bands (ev): -10.5794 -10.5794 -9.3941 -9.3941 -9.1456 -9.1456 -8.7475 -8.7475 -6.7913 -6.7913 -4.4695 -4.4695 -1.5602 -1.5602 -0.7945 -0.7945 -0.2188 -0.2188 0.1674 0.1674 0.9406 0.9406 1.1344 1.1344 1.5966 1.5966 1.8917 1.8917 2.0976 2.0976 2.2670 2.2670 2.4487 2.4487 2.7256 2.7256 2.8672 2.8672 5.4228 5.4228 5.7367 5.7367 5.9062 5.9062 6.4226 6.4226 k = 0.0000 0.0000 0.2494 ( 5567 PWs) bands (ev): -10.5743 -10.5743 -9.3906 -9.3906 -9.1564 -9.1564 -8.7567 -8.7567 -6.7780 -6.7780 -4.4613 -4.4613 -1.5747 -1.5747 -0.7778 -0.7778 -0.2194 -0.2194 0.1658 0.1658 0.9452 0.9452 1.1073 1.1073 1.6121 1.6121 1.8835 1.8835 2.1007 2.1007 2.2751 2.2751 2.4291 2.4291 2.7279 2.7279 2.8620 2.8620 5.4102 5.4102 5.7391 5.7391 5.9267 5.9267 6.4098 6.4098 k = 0.0000 0.0000 0.2633 ( 5558 PWs) bands (ev): -10.5699 -10.5699 -9.3880 -9.3880 -9.1650 -9.1650 -8.7646 -8.7646 -6.7669 -6.7669 -4.4543 -4.4543 -1.5867 -1.5867 -0.7637 -0.7637 -0.2192 -0.2192 0.1638 0.1638 0.9512 0.9512 1.0812 1.0812 1.6271 1.6271 1.8755 1.8755 2.1036 2.1036 2.2843 2.2843 2.4101 2.4101 2.7306 2.7306 2.8574 2.8574 5.3989 5.3989 5.7411 5.7411 5.9450 5.9450 6.3983 6.3983 k = 0.0000 0.0000 0.2771 ( 5559 PWs) bands (ev): -10.5664 -10.5664 -9.3861 -9.3861 -9.1715 -9.1715 -8.7710 -8.7710 -6.7581 -6.7581 -4.4488 -4.4488 -1.5963 -1.5963 -0.7524 -0.7524 -0.2185 -0.2185 0.1617 0.1617 0.9589 0.9589 1.0566 1.0566 1.6404 1.6404 1.8681 1.8681 2.1061 2.1061 2.2943 2.2943 2.3919 2.3919 2.7334 2.7334 2.8535 2.8535 5.3896 5.3896 5.7428 5.7428 5.9603 5.9603 6.3884 6.3884 k = 0.0000 0.0000 0.2910 ( 5562 PWs) bands (ev): -10.5638 -10.5638 -9.3848 -9.3848 -9.1760 -9.1760 -8.7757 -8.7757 -6.7517 -6.7517 -4.4447 -4.4447 -1.6032 -1.6032 -0.7442 -0.7442 -0.2176 -0.2176 0.1599 0.1599 0.9689 0.9689 1.0341 1.0341 1.6509 1.6509 1.8621 1.8621 2.1080 2.1080 2.3049 2.3049 2.3752 2.3752 2.7357 2.7357 2.8506 2.8506 5.3826 5.3826 5.7440 5.7440 5.9719 5.9719 6.3809 6.3809 k = 0.0000 0.0000 0.3048 ( 5565 PWs) bands (ev): -10.5622 -10.5622 -9.3842 -9.3842 -9.1787 -9.1787 -8.7787 -8.7787 -6.7478 -6.7478 -4.4423 -4.4423 -1.6074 -1.6074 -0.7392 -0.7392 -0.2170 -0.2170 0.1586 0.1586 0.9812 0.9812 1.0140 1.0140 1.6577 1.6577 1.8581 1.8581 2.1093 2.1093 2.3150 2.3150 2.3614 2.3614 2.7373 2.7373 2.8488 2.8488 5.3782 5.3782 5.7448 5.7448 5.9792 5.9792 6.3761 6.3761 k = 0.0000 0.0000 0.3187 ( 5564 PWs) bands (ev): -10.5617 -10.5617 -9.3840 -9.3840 -9.1795 -9.1795 -8.7796 -8.7796 -6.7465 -6.7465 -4.4414 -4.4414 -1.6088 -1.6088 -0.7376 -0.7376 -0.2167 -0.2167 0.1581 0.1581 0.9944 0.9944 0.9981 0.9981 1.6601 1.6601 1.8567 1.8567 2.1098 2.1098 2.3201 2.3201 2.3550 2.3550 2.7378 2.7378 2.8482 2.8482 5.3768 5.3768 5.7451 5.7451 5.9816 5.9816 6.3745 6.3745 k = 0.5000-0.0722 0.1820 ( 5602 PWs) bands (ev): -10.3597 -10.3597 -9.3898 -9.3898 -8.9218 -8.9218 -8.6585 -8.6585 -6.7197 -6.7197 -4.9327 -4.9327 -1.3717 -1.3717 -1.0104 -1.0104 -0.9228 -0.9228 -0.8090 -0.8090 0.6777 0.6777 0.9412 0.9412 1.1090 1.1090 1.3365 1.3365 1.7211 1.7211 1.8655 1.8655 2.6546 2.6546 2.6925 2.6925 3.4874 3.4874 5.3890 5.3890 5.7399 5.7399 6.0126 6.0126 6.8258 6.8258 k = 0.4868-0.0703 0.1772 ( 5596 PWs) bands (ev): -10.3603 -10.3603 -9.3899 -9.3899 -8.9218 -8.9218 -8.6584 -8.6584 -6.7203 -6.7203 -4.9319 -4.9319 -1.3719 -1.3719 -1.0107 -1.0107 -0.9219 -0.9219 -0.8069 -0.8069 0.6755 0.6755 0.9404 0.9404 1.1099 1.1099 1.3400 1.3400 1.7200 1.7200 1.8703 1.8703 2.6548 2.6548 2.6920 2.6920 3.4870 3.4870 5.3896 5.3896 5.7394 5.7394 6.0138 6.0138 6.8218 6.8218 k = 0.4737-0.0684 0.1724 ( 5600 PWs) bands (ev): -10.3621 -10.3621 -9.3902 -9.3902 -8.9217 -8.9217 -8.6580 -8.6580 -6.7221 -6.7221 -4.9296 -4.9296 -1.3727 -1.3727 -1.0114 -1.0114 -0.9192 -0.9192 -0.8009 -0.8009 0.6692 0.6692 0.9379 0.9379 1.1127 1.1127 1.3501 1.3501 1.7176 1.7176 1.8837 1.8837 2.6556 2.6556 2.6904 2.6904 3.4856 3.4856 5.3913 5.3913 5.7378 5.7378 6.0174 6.0174 6.8101 6.8101 k = 0.4605-0.0665 0.1676 ( 5606 PWs) bands (ev): -10.3651 -10.3651 -9.3908 -9.3908 -8.9216 -8.9216 -8.6574 -8.6574 -6.7252 -6.7252 -4.9259 -4.9259 -1.3740 -1.3740 -1.0125 -1.0125 -0.9147 -0.9147 -0.7911 -0.7911 0.6594 0.6594 0.9333 0.9333 1.1177 1.1177 1.3662 1.3662 1.7154 1.7154 1.9041 1.9041 2.6565 2.6565 2.6883 2.6883 3.4834 3.4834 5.3941 5.3941 5.7352 5.7352 6.0234 6.0234 6.7914 6.7914 k = 0.4474-0.0646 0.1628 ( 5602 PWs) bands (ev): -10.3692 -10.3692 -9.3915 -9.3915 -8.9214 -8.9214 -8.6565 -8.6565 -6.7294 -6.7294 -4.9207 -4.9207 -1.3756 -1.3756 -1.0136 -1.0136 -0.9084 -0.9084 -0.7779 -0.7779 0.6471 0.6471 0.9266 0.9266 1.1250 1.1250 1.3874 1.3874 1.7149 1.7149 1.9296 1.9296 2.6569 2.6569 2.6863 2.6863 3.4803 3.4803 5.3978 5.3978 5.7318 5.7318 6.0315 6.0315 6.7667 6.7667 k = 0.4342-0.0627 0.1580 ( 5601 PWs) bands (ev): -10.3744 -10.3744 -9.3925 -9.3925 -8.9212 -8.9212 -8.6555 -8.6555 -6.7347 -6.7347 -4.9141 -4.9141 -1.3775 -1.3775 -1.0146 -1.0146 -0.9004 -0.9004 -0.7618 -0.7618 0.6333 0.6333 0.9180 0.9180 1.1348 1.1348 1.4126 1.4126 1.7172 1.7172 1.9590 1.9590 2.6557 2.6557 2.6857 2.6857 3.4763 3.4763 5.4022 5.4022 5.7277 5.7277 6.0415 6.0415 6.7370 6.7370 k = 0.4211-0.0608 0.1533 ( 5599 PWs) bands (ev): -10.3807 -10.3807 -9.3937 -9.3937 -8.9209 -8.9209 -8.6542 -8.6542 -6.7411 -6.7411 -4.9063 -4.9063 -1.3795 -1.3795 -1.0151 -1.0151 -0.8909 -0.8909 -0.7430 -0.7430 0.6189 0.6189 0.9078 0.9078 1.1466 1.1466 1.4408 1.4408 1.7228 1.7228 1.9912 1.9912 2.6522 2.6522 2.6872 2.6872 3.4712 3.4712 5.4071 5.4071 5.7231 5.7231 6.0533 6.0533 6.7028 6.7028 k = 0.4079-0.0589 0.1485 ( 5597 PWs) bands (ev): -10.3879 -10.3879 -9.3951 -9.3951 -8.9205 -8.9205 -8.6527 -8.6527 -6.7486 -6.7486 -4.8972 -4.8972 -1.3814 -1.3814 -1.0150 -1.0150 -0.8801 -0.8801 -0.7219 -0.7219 0.6047 0.6047 0.8967 0.8967 1.1602 1.1602 1.4710 1.4710 1.7321 1.7321 2.0251 2.0251 2.6467 2.6467 2.6909 2.6909 3.4651 3.4651 5.4123 5.4123 5.7182 5.7182 6.0665 6.0665 6.6648 6.6648 k = 0.3947-0.0570 0.1437 ( 5592 PWs) bands (ev): -10.3960 -10.3960 -9.3967 -9.3967 -8.9201 -8.9201 -8.6511 -8.6511 -6.7570 -6.7570 -4.8871 -4.8871 -1.3832 -1.3832 -1.0140 -1.0140 -0.8682 -0.8682 -0.6987 -0.6987 0.5914 0.5914 0.8852 0.8852 1.1754 1.1754 1.5023 1.5023 1.7452 1.7452 2.0602 2.0602 2.6403 2.6403 2.6961 2.6961 3.4578 3.4578 5.4173 5.4173 5.7131 5.7131 6.0810 6.0810 6.6240 6.6240 k = 0.3816-0.0551 0.1389 ( 5584 PWs) bands (ev): -10.4050 -10.4050 -9.3986 -9.3986 -8.9197 -8.9197 -8.6493 -8.6493 -6.7662 -6.7662 -4.8761 -4.8761 -1.3847 -1.3847 -1.0121 -1.0121 -0.8555 -0.8555 -0.6735 -0.6735 0.5796 0.5796 0.8740 0.8740 1.1919 1.1919 1.5340 1.5340 1.7619 1.7619 2.0956 2.0956 2.6336 2.6336 2.7022 2.7022 3.4492 3.4492 5.4218 5.4218 5.7081 5.7081 6.0964 6.0964 6.5810 6.5810 k = 0.3684-0.0532 0.1341 ( 5591 PWs) bands (ev): -10.4148 -10.4148 -9.4007 -9.4007 -8.9192 -8.9192 -8.6474 -8.6474 -6.7763 -6.7763 -4.8642 -4.8642 -1.3859 -1.3859 -1.0093 -1.0093 -0.8420 -0.8420 -0.6467 -0.6467 0.5696 0.5696 0.8634 0.8634 1.2096 1.2096 1.5655 1.5655 1.7820 1.7820 2.1305 2.1305 2.6277 2.6277 2.7089 2.7089 3.4394 3.4394 5.4253 5.4253 5.7032 5.7032 6.1123 6.1123 6.5369 6.5369 k = 0.3553-0.0513 0.1293 ( 5588 PWs) bands (ev): -10.4252 -10.4252 -9.4029 -9.4029 -8.9186 -8.9186 -8.6455 -8.6455 -6.7872 -6.7872 -4.8516 -4.8516 -1.3865 -1.3865 -1.0054 -1.0054 -0.8281 -0.8281 -0.6183 -0.6183 0.5620 0.5620 0.8538 0.8538 1.2283 1.2283 1.5966 1.5966 1.8050 1.8050 2.1641 2.1641 2.6233 2.6233 2.7159 2.7159 3.4280 3.4280 5.4275 5.4275 5.6987 5.6987 6.1284 6.1284 6.4926 6.4926 k = 0.3421-0.0494 0.1245 ( 5581 PWs) bands (ev): -10.4361 -10.4361 -9.4054 -9.4054 -8.9179 -8.9179 -8.6435 -8.6435 -6.7986 -6.7986 -4.8385 -4.8385 -1.3866 -1.3866 -1.0006 -1.0006 -0.8137 -0.8137 -0.5884 -0.5884 0.5571 0.5571 0.8456 0.8456 1.2479 1.2479 1.6270 1.6270 1.8303 1.8303 2.1953 2.1953 2.6214 2.6214 2.7230 2.7230 3.4151 3.4151 5.4278 5.4278 5.6947 5.6947 6.1438 6.1438 6.4497 6.4497 k = 0.3289-0.0475 0.1197 ( 5578 PWs) bands (ev): -10.4476 -10.4476 -9.4080 -9.4080 -8.9172 -8.9172 -8.6414 -8.6414 -6.8106 -6.8106 -4.8250 -4.8250 -1.3860 -1.3860 -0.9951 -0.9951 -0.7990 -0.7990 -0.5573 -0.5573 0.5551 0.5551 0.8389 0.8389 1.2683 1.2683 1.6567 1.6567 1.8572 1.8572 2.2234 2.2234 2.6226 2.6226 2.7299 2.7299 3.4006 3.4006 5.4260 5.4260 5.6913 5.6913 6.1575 6.1575 6.4097 6.4097 k = 0.3158-0.0456 0.1149 ( 5570 PWs) bands (ev): -10.4594 -10.4594 -9.4108 -9.4108 -8.9164 -8.9164 -8.6393 -8.6393 -6.8231 -6.8231 -4.8112 -4.8112 -1.3848 -1.3848 -0.9891 -0.9891 -0.7837 -0.7837 -0.5251 -0.5251 0.5563 0.5563 0.8338 0.8338 1.2895 1.2895 1.6858 1.6858 1.8848 1.8848 2.2474 2.2474 2.6277 2.6277 2.7365 2.7365 3.3842 3.3842 5.4218 5.4218 5.6886 5.6886 6.1675 6.1675 6.3753 6.3753 k = 0.3026-0.0437 0.1102 ( 5571 PWs) bands (ev): -10.4716 -10.4716 -9.4138 -9.4138 -8.9156 -8.9156 -8.6373 -8.6373 -6.8360 -6.8360 -4.7973 -4.7973 -1.3828 -1.3828 -0.9829 -0.9829 -0.7677 -0.7677 -0.4920 -0.4920 0.5608 0.5608 0.8306 0.8306 1.3112 1.3112 1.7144 1.7144 1.9124 1.9124 2.2669 2.2669 2.6369 2.6369 2.7428 2.7428 3.3660 3.3660 5.4151 5.4151 5.6866 5.6866 6.1708 6.1708 6.3498 6.3498 k = 0.2895-0.0418 0.1054 ( 5568 PWs) bands (ev): -10.4839 -10.4839 -9.4169 -9.4169 -8.9146 -8.9146 -8.6352 -8.6352 -6.8491 -6.8491 -4.7834 -4.7834 -1.3802 -1.3802 -0.9769 -0.9769 -0.7508 -0.7508 -0.4581 -0.4581 0.5689 0.5689 0.8291 0.8291 1.3336 1.3336 1.7424 1.7424 1.9394 1.9394 2.2819 2.2819 2.6496 2.6496 2.7486 2.7486 3.3458 3.3458 5.4062 5.4062 5.6852 5.6852 6.1644 6.1644 6.3365 6.3365 k = 0.2763-0.0399 0.1006 ( 5561 PWs) bands (ev): -10.4963 -10.4963 -9.4201 -9.4201 -8.9137 -8.9137 -8.6333 -8.6333 -6.8624 -6.8624 -4.7696 -4.7696 -1.3768 -1.3768 -0.9715 -0.9715 -0.7325 -0.7325 -0.4236 -0.4236 0.5805 0.5805 0.8294 0.8294 1.3563 1.3563 1.7699 1.7699 1.9651 1.9651 2.2932 2.2932 2.6646 2.6646 2.7546 2.7546 3.3238 3.3238 5.3954 5.3954 5.6843 5.6843 6.1484 6.1484 6.3354 6.3354 k = 0.2632-0.0380 0.0958 ( 5560 PWs) bands (ev): -10.5088 -10.5088 -9.4234 -9.4234 -8.9126 -8.9126 -8.6314 -8.6314 -6.8759 -6.8759 -4.7560 -4.7560 -1.3726 -1.3726 -0.9672 -0.9672 -0.7125 -0.7125 -0.3886 -0.3886 0.5954 0.5954 0.8315 0.8315 1.3793 1.3793 1.7968 1.7968 1.9889 1.9889 2.3015 2.3015 2.6795 2.6795 2.7615 2.7615 3.3000 3.3000 5.3834 5.3834 5.6837 5.6837 6.1260 6.1260 6.3432 6.3432 k = 0.2500-0.0361 0.0910 ( 5569 PWs) bands (ev): -10.5212 -10.5212 -9.4267 -9.4267 -8.9115 -8.9115 -8.6295 -8.6295 -6.8893 -6.8893 -4.7428 -4.7428 -1.3678 -1.3678 -0.9644 -0.9644 -0.6903 -0.6903 -0.3534 -0.3534 0.6134 0.6134 0.8356 0.8356 1.4025 1.4025 1.8230 1.8230 2.0104 2.0104 2.3080 2.3080 2.6914 2.6914 2.7708 2.7708 3.2745 3.2745 5.3709 5.3709 5.6831 5.6831 6.1010 6.1010 6.3559 6.3559 k = 0.2368-0.0342 0.0862 ( 5570 PWs) bands (ev): -10.5335 -10.5335 -9.4302 -9.4302 -8.9104 -8.9104 -8.6278 -8.6278 -6.9027 -6.9027 -4.7300 -4.7300 -1.3623 -1.3623 -0.9633 -0.9633 -0.6657 -0.6657 -0.3182 -0.3182 0.6341 0.6341 0.8418 0.8418 1.4258 1.4258 1.8482 1.8482 2.0291 2.0291 2.3138 2.3138 2.6979 2.6979 2.7837 2.7837 3.2476 3.2476 5.3587 5.3587 5.6822 5.6822 6.0757 6.0757 6.3711 6.3711 k = 0.2237-0.0323 0.0814 ( 5569 PWs) bands (ev): -10.5455 -10.5455 -9.4336 -9.4336 -8.9092 -8.9092 -8.6262 -8.6262 -6.9159 -6.9159 -4.7177 -4.7177 -1.3561 -1.3561 -0.9643 -0.9643 -0.6385 -0.6385 -0.2831 -0.2831 0.6567 0.6567 0.8505 0.8505 1.4489 1.4489 1.8723 1.8723 2.0447 2.0447 2.3194 2.3194 2.6984 2.6984 2.7994 2.7994 3.2198 3.2198 5.3474 5.3474 5.6810 5.6810 6.0513 6.0513 6.3873 6.3873 k = 0.2105-0.0304 0.0766 ( 5572 PWs) bands (ev): -10.5573 -10.5573 -9.4370 -9.4370 -8.9080 -8.9080 -8.6247 -8.6247 -6.9289 -6.9289 -4.7059 -4.7059 -1.3492 -1.3492 -0.9673 -0.9673 -0.6085 -0.6085 -0.2484 -0.2484 0.6802 0.6802 0.8624 0.8624 1.4719 1.4719 1.8950 1.8950 2.0571 2.0571 2.3252 2.3252 2.6941 2.6941 2.8162 2.8162 3.1914 3.1914 5.3379 5.3379 5.6791 5.6791 6.0285 6.0285 6.4035 6.4035 k = 0.1974-0.0285 0.0718 ( 5571 PWs) bands (ev): -10.5687 -10.5687 -9.4403 -9.4403 -8.9068 -8.9068 -8.6233 -8.6233 -6.9415 -6.9415 -4.6949 -4.6949 -1.3418 -1.3418 -0.9722 -0.9722 -0.5758 -0.5758 -0.2144 -0.2144 0.7032 0.7032 0.8782 0.8782 1.4945 1.4945 1.9160 1.9160 2.0662 2.0662 2.3312 2.3312 2.6863 2.6863 2.8323 2.8323 3.1630 3.1630 5.3306 5.3306 5.6765 5.6765 6.0075 6.0075 6.4191 6.4191 k = 0.1842-0.0266 0.0670 ( 5571 PWs) bands (ev): -10.5796 -10.5796 -9.4436 -9.4436 -8.9056 -8.9056 -8.6220 -8.6220 -6.9538 -6.9538 -4.6844 -4.6844 -1.3337 -1.3337 -0.9791 -0.9791 -0.5407 -0.5407 -0.1812 -0.1812 0.7243 0.7243 0.8990 0.8990 1.5166 1.5166 1.9349 1.9349 2.0721 2.0721 2.3367 2.3367 2.6764 2.6764 2.8465 2.8465 3.1351 3.1351 5.3257 5.3257 5.6729 5.6729 5.9887 5.9887 6.4337 6.4337 k = 0.1711-0.0247 0.0623 ( 5569 PWs) bands (ev): -10.5901 -10.5901 -9.4468 -9.4468 -8.9044 -8.9044 -8.6208 -8.6208 -6.9655 -6.9655 -4.6747 -4.6747 -1.3251 -1.3251 -0.9876 -0.9876 -0.5033 -0.5033 -0.1492 -0.1492 0.7424 0.7424 0.9253 0.9253 1.5382 1.5382 1.9515 1.9515 2.0751 2.0751 2.3410 2.3410 2.6659 2.6659 2.8579 2.8579 3.1082 3.1082 5.3235 5.3235 5.6683 5.6683 5.9723 5.9723 6.4470 6.4470 k = 0.1579-0.0228 0.0575 ( 5563 PWs) bands (ev): -10.6000 -10.6000 -9.4499 -9.4499 -8.9032 -8.9032 -8.6197 -8.6197 -6.9768 -6.9768 -4.6657 -4.6657 -1.3159 -1.3159 -0.9976 -0.9976 -0.4640 -0.4640 -0.1186 -0.1186 0.7570 0.7570 0.9570 0.9570 1.5591 1.5591 1.9651 1.9651 2.0754 2.0754 2.3431 2.3431 2.6564 2.6564 2.8662 2.8662 3.0828 3.0828 5.3241 5.3241 5.6625 5.6625 5.9583 5.9583 6.4589 6.4589 k = 0.1447-0.0209 0.0527 ( 5568 PWs) bands (ev): -10.6093 -10.6093 -9.4528 -9.4528 -8.9020 -8.9020 -8.6188 -8.6188 -6.9873 -6.9873 -4.6575 -4.6575 -1.3062 -1.3062 -1.0088 -1.0088 -0.4233 -0.4233 -0.0897 -0.0897 0.7683 0.7683 0.9932 0.9932 1.5791 1.5791 1.9754 1.9754 2.0734 2.0734 2.3421 2.3421 2.6493 2.6493 2.8712 2.8712 3.0593 3.0593 5.3272 5.3272 5.6556 5.6556 5.9468 5.9468 6.4692 6.4692 k = 0.1316-0.0190 0.0479 ( 5571 PWs) bands (ev): -10.6180 -10.6180 -9.4556 -9.4556 -8.9008 -8.9008 -8.6179 -8.6179 -6.9973 -6.9973 -4.6500 -4.6500 -1.2960 -1.2960 -1.0211 -1.0211 -0.3817 -0.3817 -0.0627 -0.0627 0.7770 0.7770 1.0327 1.0327 1.5982 1.5982 1.9816 1.9816 2.0694 2.0694 2.3379 2.3379 2.6457 2.6457 2.8728 2.8728 3.0377 3.0377 5.3326 5.3326 5.6476 5.6476 5.9378 5.9378 6.4779 6.4779 k = 0.1184-0.0171 0.0431 ( 5569 PWs) bands (ev): -10.6260 -10.6260 -9.4582 -9.4582 -8.8998 -8.8998 -8.6172 -8.6172 -7.0064 -7.0064 -4.6433 -4.6433 -1.2853 -1.2853 -1.0341 -1.0341 -0.3398 -0.3398 -0.0379 -0.0379 0.7836 0.7836 1.0743 1.0743 1.6163 1.6163 1.9832 1.9832 2.0637 2.0637 2.3310 2.3310 2.6460 2.6460 2.8714 2.8714 3.0181 3.0181 5.3401 5.3401 5.6386 5.6386 5.9310 5.9310 6.4850 6.4850 k = 0.1053-0.0152 0.0383 ( 5573 PWs) bands (ev): -10.6332 -10.6332 -9.4605 -9.4605 -8.8987 -8.8987 -8.6165 -8.6165 -7.0148 -7.0148 -4.6374 -4.6374 -1.2742 -1.2742 -1.0477 -1.0477 -0.2983 -0.2983 -0.0157 -0.0157 0.7885 0.7885 1.1166 1.1166 1.6332 1.6332 1.9799 1.9799 2.0566 2.0566 2.3226 2.3226 2.6500 2.6500 2.8677 2.8677 3.0004 3.0004 5.3493 5.3493 5.6287 5.6287 5.9264 5.9264 6.4906 6.4906 k = 0.0921-0.0133 0.0335 ( 5574 PWs) bands (ev): -10.6397 -10.6397 -9.4627 -9.4627 -8.8978 -8.8978 -8.6160 -8.6160 -7.0223 -7.0223 -4.6321 -4.6321 -1.2628 -1.2628 -1.0618 -1.0618 -0.2579 -0.2579 0.0039 0.0039 0.7921 0.7921 1.1584 1.1584 1.6489 1.6489 1.9722 1.9722 2.0482 2.0482 2.3142 2.3142 2.6566 2.6566 2.8626 2.8626 2.9843 2.9843 5.3598 5.3598 5.6182 5.6182 5.9235 5.9235 6.4948 6.4948 k = 0.0789-0.0114 0.0287 ( 5572 PWs) bands (ev): -10.6454 -10.6454 -9.4645 -9.4645 -8.8970 -8.8970 -8.6155 -8.6155 -7.0289 -7.0289 -4.6276 -4.6276 -1.2509 -1.2509 -1.0761 -1.0761 -0.2194 -0.2194 0.0205 0.0205 0.7947 0.7947 1.1986 1.1986 1.6632 1.6632 1.9611 1.9611 2.0383 2.0383 2.3068 2.3068 2.6647 2.6647 2.8571 2.8571 2.9694 2.9694 5.3712 5.3712 5.6073 5.6073 5.9220 5.9220 6.4979 6.4979 k = 0.0658-0.0095 0.0239 ( 5572 PWs) bands (ev): -10.6502 -10.6502 -9.4662 -9.4662 -8.8963 -8.8963 -8.6152 -8.6152 -7.0345 -7.0345 -4.6239 -4.6239 -1.2388 -1.2388 -1.0905 -1.0905 -0.1839 -0.1839 0.0340 0.0340 0.7965 0.7965 1.2359 1.2359 1.6759 1.6759 1.9484 1.9484 2.0270 2.0270 2.3010 2.3010 2.6732 2.6732 2.8523 2.8523 2.9554 2.9554 5.3829 5.3829 5.5963 5.5963 5.9215 5.9215 6.4999 6.4999 k = 0.0526-0.0076 0.0192 ( 5572 PWs) bands (ev): -10.6542 -10.6542 -9.4675 -9.4675 -8.8956 -8.8956 -8.6149 -8.6149 -7.0392 -7.0392 -4.6208 -4.6208 -1.2265 -1.2265 -1.1047 -1.1047 -0.1523 -0.1523 0.0445 0.0445 0.7976 0.7976 1.2689 1.2689 1.6867 1.6867 1.9361 1.9361 2.0146 2.0146 2.2970 2.2970 2.6811 2.6811 2.8489 2.8489 2.9425 2.9425 5.3944 5.3944 5.5857 5.5857 5.9217 5.9217 6.5012 6.5012 k = 0.0395-0.0057 0.0144 ( 5570 PWs) bands (ev): -10.6573 -10.6573 -9.4686 -9.4686 -8.8952 -8.8952 -8.6146 -8.6146 -7.0429 -7.0429 -4.6184 -4.6184 -1.2143 -1.2143 -1.1186 -1.1186 -0.1259 -0.1259 0.0520 0.0520 0.7983 0.7983 1.2965 1.2965 1.6955 1.6955 1.9257 1.9257 2.0022 2.0022 2.2945 2.2945 2.6877 2.6877 2.8476 2.8476 2.9307 2.9307 5.4050 5.4050 5.5760 5.5760 5.9222 5.9222 6.5019 6.5019 k = 0.0263-0.0038 0.0096 ( 5571 PWs) bands (ev): -10.6596 -10.6596 -9.4693 -9.4693 -8.8948 -8.8948 -8.6145 -8.6145 -7.0455 -7.0455 -4.6167 -4.6167 -1.2026 -1.2026 -1.1314 -1.1314 -0.1057 -0.1057 0.0569 0.0569 0.7987 0.7987 1.3172 1.3172 1.7018 1.7018 1.9184 1.9184 1.9912 1.9912 2.2931 2.2931 2.6925 2.6925 2.8480 2.8480 2.9208 2.9208 5.4137 5.4137 5.5680 5.5680 5.9228 5.9228 6.5023 6.5023 k = 0.0132-0.0019 0.0048 ( 5572 PWs) bands (ev): -10.6609 -10.6609 -9.4698 -9.4698 -8.8946 -8.8946 -8.6144 -8.6144 -7.0471 -7.0471 -4.6157 -4.6157 -1.1928 -1.1928 -1.1420 -1.1420 -0.0929 -0.0929 0.0595 0.0595 0.7989 0.7989 1.3302 1.3302 1.7057 1.7057 1.9144 1.9144 1.9833 1.9833 2.2924 2.2924 2.6953 2.6953 2.8492 2.8492 2.9138 2.9138 5.4195 5.4195 5.5626 5.5626 5.9232 5.9232 6.5025 6.5025 k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6614 -10.6614 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0476 -7.0476 -4.6154 -4.6154 -1.1884 -1.1884 -1.1466 -1.1466 -0.0886 -0.0886 0.0603 0.0603 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9113 2.9113 5.4216 5.4216 5.5607 5.5607 5.9234 5.9234 6.5026 6.5026 k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6614 -10.6614 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0476 -7.0476 -4.6154 -4.6154 -1.1884 -1.1884 -1.1466 -1.1466 -0.0886 -0.0886 0.0603 0.0603 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9113 2.9113 5.4216 5.4216 5.5607 5.5607 5.9234 5.9234 6.5026 6.5026 k = 0.0000 0.0107 0.0093 ( 5567 PWs) bands (ev): -10.6609 -10.6609 -9.4702 -9.4702 -8.8952 -8.8952 -8.6150 -8.6150 -7.0465 -7.0465 -4.6149 -4.6149 -1.1889 -1.1889 -1.1452 -1.1452 -0.0907 -0.0907 0.0618 0.0618 0.8010 0.8010 1.3340 1.3340 1.7071 1.7071 1.9092 1.9092 1.9831 1.9831 2.2904 2.2904 2.6940 2.6940 2.8485 2.8485 2.9117 2.9117 5.4217 5.4217 5.5621 5.5621 5.9237 5.9237 6.5023 6.5023 k = 0.0000 0.0213 0.0185 ( 5566 PWs) bands (ev): -10.6594 -10.6594 -9.4710 -9.4710 -8.8973 -8.8973 -8.6170 -8.6170 -7.0429 -7.0429 -4.6133 -4.6133 -1.1905 -1.1905 -1.1413 -1.1413 -0.0969 -0.0969 0.0663 0.0663 0.8072 0.8072 1.3323 1.3323 1.7075 1.7075 1.8990 1.8990 1.9897 1.9897 2.2852 2.2852 2.6876 2.6876 2.8445 2.8445 2.9128 2.9128 5.4219 5.4219 5.5662 5.5662 5.9248 5.9248 6.5016 6.5016 k = 0.0000 0.0320 0.0278 ( 5571 PWs) bands (ev): -10.6570 -10.6570 -9.4724 -9.4724 -8.9006 -8.9006 -8.6203 -8.6203 -7.0370 -7.0370 -4.6107 -4.6107 -1.1929 -1.1929 -1.1348 -1.1348 -0.1064 -0.1064 0.0731 0.0731 0.8173 0.8173 1.3295 1.3295 1.7077 1.7077 1.8853 1.8853 1.9976 1.9976 2.2768 2.2768 2.6775 2.6775 2.8374 2.8374 2.9143 2.9143 5.4224 5.4224 5.5731 5.5731 5.9264 5.9264 6.5003 6.5003 k = 0.0000 0.0427 0.0370 ( 5564 PWs) bands (ev): -10.6536 -10.6536 -9.4743 -9.4743 -8.9052 -8.9052 -8.6249 -8.6249 -7.0288 -7.0288 -4.6070 -4.6070 -1.1960 -1.1960 -1.1261 -1.1261 -0.1185 -0.1185 0.0813 0.0813 0.8311 0.8311 1.3256 1.3256 1.7076 1.7076 1.8701 1.8701 2.0054 2.0054 2.2657 2.2657 2.6644 2.6644 2.8271 2.8271 2.9157 2.9157 5.4232 5.4232 5.5828 5.5828 5.9285 5.9285 6.4985 6.4985 k = 0.0000 0.0533 0.0463 ( 5565 PWs) bands (ev): -10.6493 -10.6493 -9.4767 -9.4767 -8.9110 -8.9110 -8.6308 -8.6308 -7.0185 -7.0185 -4.6024 -4.6024 -1.1997 -1.1997 -1.1151 -1.1151 -0.1325 -0.1325 0.0906 0.0906 0.8480 0.8480 1.3209 1.3209 1.7064 1.7064 1.8551 1.8551 2.0122 2.0122 2.2525 2.2525 2.6488 2.6488 2.8136 2.8136 2.9162 2.9162 5.4244 5.4244 5.5953 5.5953 5.9309 5.9309 6.4961 6.4961 k = 0.0000 0.0640 0.0555 ( 5564 PWs) bands (ev): -10.6441 -10.6441 -9.4796 -9.4796 -8.9178 -8.9178 -8.6379 -8.6379 -7.0061 -7.0061 -4.5968 -4.5968 -1.2039 -1.2039 -1.1021 -1.1021 -0.1480 -0.1480 0.1003 0.1003 0.8675 0.8675 1.3153 1.3153 1.7036 1.7036 1.8413 1.8413 2.0175 2.0175 2.2378 2.2378 2.6312 2.6312 2.7974 2.7974 2.9151 2.9151 5.4261 5.4261 5.6106 5.6106 5.9334 5.9334 6.4932 6.4932 k = 0.0000 0.0747 0.0648 ( 5571 PWs) bands (ev): -10.6381 -10.6381 -9.4829 -9.4829 -8.9254 -8.9254 -8.6464 -8.6464 -6.9919 -6.9919 -4.5903 -4.5903 -1.2084 -1.2084 -1.0870 -1.0870 -0.1644 -0.1644 0.1101 0.1101 0.8890 0.8890 1.3090 1.3090 1.6984 1.6984 1.8298 1.8298 2.0211 2.0211 2.2224 2.2224 2.6119 2.6119 2.7787 2.7787 2.9117 2.9117 5.4284 5.4284 5.6286 5.6286 5.9359 5.9359 6.4897 6.4897 k = 0.0000 0.0853 0.0740 ( 5576 PWs) bands (ev): -10.6312 -10.6312 -9.4867 -9.4867 -8.9339 -8.9339 -8.6560 -8.6560 -6.9759 -6.9759 -4.5830 -4.5830 -1.2134 -1.2134 -1.0700 -1.0700 -0.1815 -0.1815 0.1197 0.1197 0.9118 0.9118 1.3022 1.3022 1.6909 1.6909 1.8211 1.8211 2.0226 2.0226 2.2073 2.2073 2.5913 2.5913 2.7581 2.7581 2.9059 2.9059 5.4313 5.4313 5.6491 5.6491 5.9383 5.9383 6.4857 6.4857 k = 0.0000 0.0960 0.0833 ( 5582 PWs) bands (ev): -10.6236 -10.6236 -9.4908 -9.4908 -8.9429 -8.9429 -8.6668 -8.6668 -6.9585 -6.9585 -4.5748 -4.5748 -1.2187 -1.2187 -1.0512 -1.0512 -0.1990 -0.1990 0.1291 0.1291 0.9351 0.9351 1.2951 1.2951 1.6812 1.6812 1.8151 1.8151 2.0216 2.0216 2.1932 2.1932 2.5694 2.5694 2.7361 2.7361 2.8973 2.8973 5.4348 5.4348 5.6719 5.6719 5.9407 5.9407 6.4812 6.4812 k = 0.0000 0.1066 0.0926 ( 5586 PWs) bands (ev): -10.6152 -10.6152 -9.4954 -9.4954 -8.9523 -8.9523 -8.6787 -8.6787 -6.9397 -6.9397 -4.5659 -4.5659 -1.2242 -1.2242 -1.0306 -1.0306 -0.2167 -0.2167 0.1379 0.1379 0.9579 0.9579 1.2877 1.2877 1.6703 1.6703 1.8112 1.8112 2.0179 2.0179 2.1809 2.1809 2.5465 2.5465 2.7135 2.7135 2.8861 2.8861 5.4391 5.4391 5.6965 5.6965 5.9431 5.9431 6.4764 6.4764 k = 0.0000 0.1173 0.1018 ( 5589 PWs) bands (ev): -10.6062 -10.6062 -9.5002 -9.5002 -8.9621 -8.9621 -8.6916 -8.6916 -6.9198 -6.9198 -4.5563 -4.5563 -1.2298 -1.2298 -1.0085 -1.0085 -0.2344 -0.2344 0.1462 0.1462 0.9794 0.9794 1.2804 1.2804 1.6591 1.6591 1.8086 1.8086 2.0117 2.0117 2.1708 2.1708 2.5226 2.5226 2.6910 2.6910 2.8724 2.8724 5.4440 5.4440 5.7222 5.7222 5.9458 5.9458 6.4711 6.4711 k = 0.0000 0.1280 0.1111 ( 5586 PWs) bands (ev): -10.5967 -10.5967 -9.5053 -9.5053 -8.9720 -8.9720 -8.7053 -8.7053 -6.8990 -6.8990 -4.5462 -4.5462 -1.2356 -1.2356 -0.9851 -0.9851 -0.2519 -0.2519 0.1537 0.1537 0.9988 0.9988 1.2732 1.2732 1.6484 1.6484 1.8066 1.8066 2.0035 2.0035 2.1628 2.1628 2.4980 2.4980 2.6694 2.6694 2.8566 2.8566 5.4497 5.4497 5.7483 5.7483 5.9491 5.9491 6.4654 6.4654 k = 0.0000 0.1386 0.1203 ( 5583 PWs) bands (ev): -10.5866 -10.5866 -9.5106 -9.5106 -8.9819 -8.9819 -8.7199 -8.7199 -6.8775 -6.8775 -4.5356 -4.5356 -1.2415 -1.2415 -0.9606 -0.9606 -0.2689 -0.2689 0.1603 0.1603 1.0154 1.0154 1.2663 1.2663 1.6385 1.6385 1.8045 1.8045 1.9941 1.9941 2.1564 2.1564 2.4727 2.4727 2.6492 2.6492 2.8392 2.8392 5.4563 5.4563 5.7739 5.7739 5.9534 5.9534 6.4592 6.4592 k = 0.0000 0.1493 0.1296 ( 5588 PWs) bands (ev): -10.5762 -10.5762 -9.5160 -9.5160 -8.9917 -8.9917 -8.7351 -8.7351 -6.8557 -6.8557 -4.5246 -4.5246 -1.2474 -1.2474 -0.9353 -0.9353 -0.2850 -0.2850 0.1661 0.1661 1.0285 1.0285 1.2597 1.2597 1.6297 1.6297 1.8017 1.8017 1.9848 1.9848 2.1508 2.1508 2.4471 2.4471 2.6313 2.6313 2.8208 2.8208 5.4636 5.4636 5.7979 5.7979 5.9593 5.9593 6.4524 6.4524 k = 0.0000 0.1600 0.1388 ( 5588 PWs) bands (ev): -10.5654 -10.5654 -9.5216 -9.5216 -9.0012 -9.0012 -8.7509 -8.7509 -6.8336 -6.8336 -4.5134 -4.5134 -1.2532 -1.2532 -0.9096 -0.9096 -0.3001 -0.3001 0.1709 0.1709 1.0380 1.0380 1.2533 1.2533 1.6217 1.6217 1.7978 1.7978 1.9769 1.9769 2.1452 2.1452 2.4215 2.4215 2.6158 2.6158 2.8021 2.8021 5.4717 5.4717 5.8193 5.8193 5.9673 5.9673 6.4448 6.4448 k = 0.0000 0.1706 0.1481 ( 5588 PWs) bands (ev): -10.5544 -10.5544 -9.5273 -9.5273 -9.0104 -9.0104 -8.7669 -8.7669 -6.8116 -6.8116 -4.5021 -4.5021 -1.2589 -1.2589 -0.8840 -0.8840 -0.3138 -0.3138 0.1746 0.1746 1.0438 1.0438 1.2473 1.2473 1.6142 1.6142 1.7925 1.7925 1.9714 1.9714 2.1390 2.1390 2.3964 2.3964 2.6030 2.6030 2.7840 2.7840 5.4808 5.4808 5.8374 5.8374 5.9775 5.9775 6.4365 6.4365 k = 0.0000 0.1813 0.1573 ( 5587 PWs) bands (ev): -10.5434 -10.5434 -9.5329 -9.5329 -9.0191 -9.0191 -8.7832 -8.7832 -6.7899 -6.7899 -4.4907 -4.4907 -1.2645 -1.2645 -0.8589 -0.8589 -0.3255 -0.3255 0.1774 0.1774 1.0460 1.0460 1.2417 1.2417 1.6065 1.6065 1.7857 1.7857 1.9689 1.9689 2.1316 2.1316 2.3722 2.3722 2.5923 2.5923 2.7675 2.7675 5.4907 5.4907 5.8519 5.8519 5.9897 5.9897 6.4274 6.4274 k = 0.0000 0.1920 0.1666 ( 5583 PWs) bands (ev): -10.5324 -10.5324 -9.5385 -9.5385 -9.0273 -9.0273 -8.7995 -8.7995 -6.7687 -6.7687 -4.4795 -4.4795 -1.2699 -1.2699 -0.8349 -0.8349 -0.3348 -0.3348 0.1790 0.1790 1.0447 1.0447 1.2367 1.2367 1.5982 1.5982 1.7776 1.7776 1.9695 1.9695 2.1230 2.1230 2.3495 2.3495 2.5833 2.5833 2.7538 2.7538 5.5016 5.5016 5.8632 5.8632 6.0032 6.0032 6.4174 6.4174 k = 0.0000 0.2026 0.1758 ( 5583 PWs) bands (ev): -10.5216 -10.5216 -9.5439 -9.5439 -9.0348 -9.0348 -8.8156 -8.8156 -6.7483 -6.7483 -4.4685 -4.4685 -1.2750 -1.2750 -0.8126 -0.8126 -0.3412 -0.3412 0.1796 0.1796 1.0400 1.0400 1.2327 1.2327 1.5887 1.5887 1.7688 1.7688 1.9726 1.9726 2.1130 2.1130 2.3284 2.3284 2.5751 2.5751 2.7437 2.7437 5.5135 5.5135 5.8718 5.8718 6.0167 6.0167 6.4066 6.4066 k = 0.0000 0.2133 0.1851 ( 5574 PWs) bands (ev): -10.5110 -10.5110 -9.5492 -9.5492 -9.0417 -9.0417 -8.8313 -8.8313 -6.7288 -6.7288 -4.4579 -4.4579 -1.2798 -1.2798 -0.7927 -0.7927 -0.3443 -0.3443 0.1792 0.1792 1.0323 1.0323 1.2302 1.2302 1.5775 1.5775 1.7602 1.7602 1.9773 1.9773 2.1020 2.1020 2.3094 2.3094 2.5672 2.5672 2.7381 2.7381 5.5263 5.5263 5.8784 5.8784 6.0292 6.0292 6.3953 6.3953 k = 0.0000 0.2240 0.1944 ( 5568 PWs) bands (ev): -10.5009 -10.5009 -9.5542 -9.5542 -9.0478 -9.0478 -8.8465 -8.8465 -6.7104 -6.7104 -4.4479 -4.4479 -1.2844 -1.2844 -0.7756 -0.7756 -0.3437 -0.3437 0.1778 0.1778 1.0218 1.0218 1.2296 1.2296 1.5644 1.5644 1.7526 1.7526 1.9827 1.9827 2.0904 2.0904 2.2922 2.2922 2.5591 2.5591 2.7369 2.7369 5.5400 5.5400 5.8834 5.8834 6.0400 6.0400 6.3837 6.3837 k = 0.0000 0.2346 0.2036 ( 5569 PWs) bands (ev): -10.4914 -10.4914 -9.5589 -9.5589 -9.0532 -9.0532 -8.8609 -8.8609 -6.6935 -6.6935 -4.4385 -4.4385 -1.2885 -1.2885 -0.7618 -0.7618 -0.3394 -0.3394 0.1754 0.1754 1.0089 1.0089 1.2312 1.2312 1.5493 1.5493 1.7466 1.7466 1.9878 1.9878 2.0788 2.0788 2.2769 2.2769 2.5512 2.5512 2.7396 2.7396 5.5545 5.5545 5.8871 5.8871 6.0486 6.0486 6.3721 6.3721 k = 0.0000 0.2453 0.2129 ( 5565 PWs) bands (ev): -10.4826 -10.4826 -9.5633 -9.5633 -9.0577 -9.0577 -8.8743 -8.8743 -6.6780 -6.6780 -4.4298 -4.4298 -1.2923 -1.2923 -0.7512 -0.7512 -0.3317 -0.3317 0.1723 0.1723 0.9944 0.9944 1.2351 1.2351 1.5324 1.5324 1.7424 1.7424 1.9918 1.9918 2.0677 2.0677 2.2633 2.2633 2.5437 2.5437 2.7454 2.7454 5.5696 5.5696 5.8895 5.8895 6.0547 6.0547 6.3610 6.3610 k = 0.0000 0.2560 0.2221 ( 5566 PWs) bands (ev): -10.4746 -10.4746 -9.5672 -9.5672 -9.0616 -9.0616 -8.8866 -8.8866 -6.6643 -6.6643 -4.4221 -4.4221 -1.2956 -1.2956 -0.7436 -0.7436 -0.3214 -0.3214 0.1684 0.1684 0.9792 0.9792 1.2411 1.2411 1.5143 1.5143 1.7401 1.7401 1.9945 1.9945 2.0577 2.0577 2.2514 2.2514 2.5371 2.5371 2.7531 2.7531 5.5851 5.5851 5.8905 5.8905 6.0585 6.0585 6.3507 6.3507 k = 0.0000 0.2666 0.2314 ( 5567 PWs) bands (ev): -10.4676 -10.4676 -9.5706 -9.5706 -9.0646 -9.0646 -8.8974 -8.8974 -6.6524 -6.6524 -4.4154 -4.4154 -1.2984 -1.2984 -0.7386 -0.7386 -0.3094 -0.3094 0.1642 0.1642 0.9643 0.9643 1.2488 1.2488 1.4955 1.4955 1.7394 1.7394 1.9956 1.9956 2.0491 2.0491 2.2411 2.2411 2.5318 2.5318 2.7617 2.7617 5.6005 5.6005 5.8901 5.8901 6.0604 6.0604 6.3416 6.3416 k = 0.0000 0.2773 0.2406 ( 5563 PWs) bands (ev): -10.4617 -10.4617 -9.5735 -9.5735 -9.0670 -9.0670 -8.9066 -8.9066 -6.6425 -6.6425 -4.4097 -4.4097 -1.3008 -1.3008 -0.7356 -0.7356 -0.2969 -0.2969 0.1599 0.1599 0.9504 0.9504 1.2578 1.2578 1.4771 1.4771 1.7398 1.7398 1.9954 1.9954 2.0421 2.0421 2.2324 2.2324 2.5277 2.5277 2.7700 2.7700 5.6151 5.6151 5.8884 5.8884 6.0610 6.0610 6.3340 6.3340 k = 0.0000 0.2879 0.2499 ( 5565 PWs) bands (ev): -10.4570 -10.4570 -9.5758 -9.5758 -9.0688 -9.0688 -8.9140 -8.9140 -6.6347 -6.6347 -4.4052 -4.4052 -1.3027 -1.3027 -0.7339 -0.7339 -0.2854 -0.2854 0.1558 0.1558 0.9386 0.9386 1.2672 1.2672 1.4600 1.4600 1.7408 1.7408 1.9945 1.9945 2.0367 2.0367 2.2255 2.2255 2.5247 2.5247 2.7774 2.7774 5.6282 5.6282 5.8858 5.8858 6.0607 6.0607 6.3280 6.3280 k = 0.0000 0.2986 0.2591 ( 5565 PWs) bands (ev): -10.4536 -10.4536 -9.5774 -9.5774 -9.0700 -9.0700 -8.9195 -8.9195 -6.6291 -6.6291 -4.4020 -4.4020 -1.3040 -1.3040 -0.7331 -0.7331 -0.2761 -0.2761 0.1524 0.1524 0.9296 0.9296 1.2759 1.2759 1.4458 1.4458 1.7419 1.7419 1.9934 1.9934 2.0327 2.0327 2.2204 2.2204 2.5228 2.5228 2.7831 2.7831 5.6388 5.6388 5.8830 5.8830 6.0602 6.0602 6.3236 6.3236 k = 0.0000 0.3093 0.2684 ( 5573 PWs) bands (ev): -10.4515 -10.4515 -9.5784 -9.5784 -9.0707 -9.0707 -8.9228 -8.9228 -6.6256 -6.6256 -4.4000 -4.4000 -1.3048 -1.3048 -0.7328 -0.7328 -0.2700 -0.2700 0.1502 0.1502 0.9240 0.9240 1.2822 1.2822 1.4360 1.4360 1.7428 1.7428 1.9926 1.9926 2.0303 2.0303 2.2173 2.2173 2.5218 2.5218 2.7867 2.7867 5.6457 5.6457 5.8807 5.8807 6.0597 6.0597 6.3210 6.3210 k = 0.0000 0.3199 0.2777 ( 5570 PWs) bands (ev): -10.4508 -10.4508 -9.5788 -9.5788 -9.0709 -9.0709 -8.9239 -8.9239 -6.6245 -6.6245 -4.3994 -4.3994 -1.3051 -1.3051 -0.7327 -0.7327 -0.2679 -0.2679 0.1494 0.1494 0.9221 0.9221 1.2845 1.2845 1.4325 1.4325 1.7431 1.7431 1.9923 1.9923 2.0295 2.0295 2.2163 2.2163 2.5215 2.5215 2.7879 2.7879 5.6481 5.6481 5.8798 5.8798 6.0596 6.0596 6.3202 6.3202 k = 0.5000 0.2477 0.1409 ( 5588 PWs) bands (ev): -10.3461 -10.3461 -9.3786 -9.3786 -8.9077 -8.9077 -8.6745 -8.6745 -6.8840 -6.8840 -4.7567 -4.7567 -1.6218 -1.6218 -0.8775 -0.8775 -0.6609 -0.6609 -0.5035 -0.5035 0.3052 0.3052 0.8227 0.8227 0.9600 0.9600 1.4746 1.4746 1.5909 1.5909 2.1122 2.1122 2.5397 2.5397 2.6451 2.6451 3.5357 3.5357 5.0954 5.0954 6.0871 6.0871 6.1721 6.1721 6.4362 6.4362 k = 0.4878 0.2417 0.1375 ( 5590 PWs) bands (ev): -10.3467 -10.3467 -9.3788 -9.3788 -8.9077 -8.9077 -8.6744 -8.6744 -6.8842 -6.8842 -4.7563 -4.7563 -1.6211 -1.6211 -0.8778 -0.8778 -0.6609 -0.6609 -0.5028 -0.5028 0.3041 0.3041 0.8226 0.8226 0.9634 0.9634 1.4745 1.4745 1.5921 1.5921 2.1133 2.1133 2.5404 2.5404 2.6453 2.6453 3.5346 3.5346 5.0964 5.0964 6.0863 6.0863 6.1728 6.1728 6.4352 6.4352 k = 0.4756 0.2356 0.1341 ( 5593 PWs) bands (ev): -10.3482 -10.3482 -9.3792 -9.3792 -8.9076 -8.9076 -8.6741 -8.6741 -6.8847 -6.8847 -4.7551 -4.7551 -1.6192 -1.6192 -0.8786 -0.8786 -0.6610 -0.6610 -0.5007 -0.5007 0.3011 0.3011 0.8226 0.8226 0.9730 0.9730 1.4740 1.4740 1.5956 1.5956 2.1166 2.1166 2.5425 2.5425 2.6457 2.6457 3.5313 3.5313 5.0996 5.0996 6.0839 6.0839 6.1748 6.1748 6.4321 6.4321 k = 0.4634 0.2296 0.1306 ( 5597 PWs) bands (ev): -10.3508 -10.3508 -9.3800 -9.3800 -8.9075 -8.9075 -8.6736 -8.6736 -6.8857 -6.8857 -4.7531 -4.7531 -1.6159 -1.6159 -0.8798 -0.8798 -0.6612 -0.6612 -0.4972 -0.4972 0.2963 0.2963 0.8233 0.8233 0.9878 0.9878 1.4736 1.4736 1.6013 1.6013 2.1219 2.1219 2.5460 2.5460 2.6465 2.6465 3.5259 3.5259 5.1048 5.1048 6.0801 6.0801 6.1777 6.1777 6.4273 6.4273 k = 0.4512 0.2235 0.1272 ( 5596 PWs) bands (ev): -10.3544 -10.3544 -9.3810 -9.3810 -8.9073 -8.9073 -8.6729 -8.6729 -6.8870 -6.8870 -4.7503 -4.7503 -1.6113 -1.6113 -0.8812 -0.8812 -0.6619 -0.6619 -0.4921 -0.4921 0.2902 0.2902 0.8255 0.8255 1.0066 1.0066 1.4735 1.4735 1.6088 1.6088 2.1294 2.1294 2.5507 2.5507 2.6478 2.6478 3.5184 3.5184 5.1119 5.1119 6.0752 6.0752 6.1808 6.1808 6.4208 6.4208 k = 0.4390 0.2175 0.1238 ( 5589 PWs) bands (ev): -10.3589 -10.3589 -9.3823 -9.3823 -8.9071 -8.9071 -8.6720 -8.6720 -6.8888 -6.8888 -4.7469 -4.7469 -1.6055 -1.6055 -0.8827 -0.8827 -0.6633 -0.6633 -0.4855 -0.4855 0.2833 0.2833 0.8296 0.8296 1.0282 1.0282 1.4742 1.4742 1.6181 1.6181 2.1387 2.1387 2.5563 2.5563 2.6496 2.6496 3.5089 3.5089 5.1210 5.1210 6.0694 6.0694 6.1838 6.1838 6.4132 6.4132 k = 0.4268 0.2115 0.1203 ( 5590 PWs) bands (ev): -10.3644 -10.3644 -9.3839 -9.3839 -8.9068 -8.9068 -8.6709 -8.6709 -6.8909 -6.8909 -4.7428 -4.7428 -1.5984 -1.5984 -0.8840 -0.8840 -0.6656 -0.6656 -0.4773 -0.4773 0.2762 0.2762 0.8356 0.8356 1.0516 1.0516 1.4762 1.4762 1.6290 1.6290 2.1500 2.1500 2.5626 2.5626 2.6524 2.6524 3.4975 3.4975 5.1317 5.1317 6.0629 6.0629 6.1856 6.1856 6.4049 6.4049 k = 0.4146 0.2054 0.1169 ( 5595 PWs) bands (ev): -10.3708 -10.3708 -9.3858 -9.3858 -8.9065 -8.9065 -8.6696 -8.6696 -6.8934 -6.8934 -4.7381 -4.7381 -1.5901 -1.5901 -0.8849 -0.8849 -0.6689 -0.6689 -0.4676 -0.4676 0.2694 0.2694 0.8436 0.8436 1.0761 1.0761 1.4797 1.4797 1.6412 1.6412 2.1629 2.1629 2.5692 2.5692 2.6562 2.6562 3.4842 3.4842 5.1440 5.1440 6.0556 6.0556 6.1856 6.1856 6.3967 6.3967 k = 0.4024 0.1994 0.1134 ( 5592 PWs) bands (ev): -10.3780 -10.3780 -9.3879 -9.3879 -8.9062 -8.9062 -8.6682 -8.6682 -6.8962 -6.8962 -4.7329 -4.7329 -1.5807 -1.5807 -0.8851 -0.8851 -0.6736 -0.6736 -0.4564 -0.4564 0.2637 0.2637 0.8532 0.8532 1.1010 1.1010 1.4850 1.4850 1.6549 1.6549 2.1774 2.1774 2.5757 2.5757 2.6616 2.6616 3.4692 3.4692 5.1578 5.1578 6.0475 6.0475 6.1829 6.1829 6.3896 6.3896 k = 0.3902 0.1933 0.1100 ( 5590 PWs) bands (ev): -10.3860 -10.3860 -9.3902 -9.3902 -8.9058 -8.9058 -8.6666 -8.6666 -6.8995 -6.8995 -4.7272 -4.7272 -1.5701 -1.5701 -0.8844 -0.8844 -0.6796 -0.6796 -0.4438 -0.4438 0.2595 0.2595 0.8640 0.8640 1.1260 1.1260 1.4922 1.4922 1.6699 1.6699 2.1933 2.1933 2.5817 2.5817 2.6689 2.6689 3.4526 3.4526 5.1726 5.1726 6.0388 6.0388 6.1764 6.1764 6.3843 6.3843 k = 0.3780 0.1873 0.1066 ( 5589 PWs) bands (ev): -10.3948 -10.3948 -9.3927 -9.3927 -8.9055 -8.9055 -8.6649 -8.6649 -6.9030 -6.9030 -4.7211 -4.7211 -1.5584 -1.5584 -0.8826 -0.8826 -0.6870 -0.6870 -0.4300 -0.4300 0.2576 0.2576 0.8755 0.8755 1.1507 1.1507 1.5015 1.5015 1.6863 1.6863 2.2104 2.2104 2.5868 2.5868 2.6781 2.6781 3.4344 3.4344 5.1885 5.1885 6.0291 6.0291 6.1658 6.1658 6.3818 6.3818 k = 0.3659 0.1813 0.1031 ( 5591 PWs) bands (ev): -10.4041 -10.4041 -9.3955 -9.3955 -8.9051 -8.9051 -8.6630 -8.6630 -6.9070 -6.9070 -4.7148 -4.7148 -1.5458 -1.5458 -0.8796 -0.8796 -0.6959 -0.6959 -0.4150 -0.4150 0.2583 0.2583 0.8872 0.8872 1.1752 1.1752 1.5126 1.5126 1.7041 1.7041 2.2285 2.2285 2.5910 2.5910 2.6895 2.6895 3.4147 3.4147 5.2050 5.2050 6.0187 6.0187 6.1507 6.1507 6.3822 6.3822 k = 0.3537 0.1752 0.0997 ( 5593 PWs) bands (ev): -10.4141 -10.4141 -9.3984 -9.3984 -8.9046 -8.9046 -8.6610 -8.6610 -6.9112 -6.9112 -4.7082 -4.7082 -1.5323 -1.5323 -0.8752 -0.8752 -0.7061 -0.7061 -0.3991 -0.3991 0.2621 0.2621 0.8986 0.8986 1.1995 1.1995 1.5255 1.5255 1.7233 1.7233 2.2473 2.2473 2.5944 2.5944 2.7026 2.7026 3.3937 3.3937 5.2220 5.2220 6.0073 6.0073 6.1316 6.1316 6.3855 6.3855 k = 0.3415 0.1692 0.0963 ( 5593 PWs) bands (ev): -10.4246 -10.4246 -9.4015 -9.4015 -8.9042 -8.9042 -8.6589 -8.6589 -6.9158 -6.9158 -4.7015 -4.7015 -1.5179 -1.5179 -0.8694 -0.8694 -0.7175 -0.7175 -0.3822 -0.3822 0.2692 0.2692 0.9093 0.9093 1.2239 1.2239 1.5397 1.5397 1.7438 1.7438 2.2665 2.2665 2.5973 2.5973 2.7173 2.7173 3.3713 3.3713 5.2392 5.2392 5.9951 5.9951 6.1091 6.1091 6.3912 6.3912 k = 0.3293 0.1631 0.0928 ( 5586 PWs) bands (ev): -10.4356 -10.4356 -9.4046 -9.4046 -8.9038 -8.9038 -8.6568 -8.6568 -6.9207 -6.9207 -4.6947 -4.6947 -1.5028 -1.5028 -0.8623 -0.8623 -0.7297 -0.7297 -0.3646 -0.3646 0.2800 0.2800 0.9187 0.9187 1.2487 1.2487 1.5550 1.5550 1.7656 1.7656 2.2858 2.2858 2.6000 2.6000 2.7331 2.7331 3.3476 3.3476 5.2562 5.2562 5.9821 5.9821 6.0840 6.0840 6.3990 6.3990 k = 0.3171 0.1571 0.0894 ( 5586 PWs) bands (ev): -10.4469 -10.4469 -9.4079 -9.4079 -8.9034 -8.9034 -8.6545 -8.6545 -6.9259 -6.9259 -4.6880 -4.6880 -1.4871 -1.4871 -0.8543 -0.8543 -0.7419 -0.7419 -0.3463 -0.3463 0.2944 0.2944 0.9268 0.9268 1.2742 1.2742 1.5710 1.5710 1.7886 1.7886 2.3048 2.3048 2.6027 2.6027 2.7497 2.7497 3.3228 3.3228 5.2727 5.2727 5.9684 5.9684 6.0574 6.0574 6.4081 6.4081 k = 0.3049 0.1510 0.0859 ( 5586 PWs) bands (ev): -10.4585 -10.4585 -9.4113 -9.4113 -8.9029 -8.9029 -8.6522 -8.6522 -6.9313 -6.9313 -4.6814 -4.6814 -1.4709 -1.4709 -0.8467 -0.8467 -0.7529 -0.7529 -0.3273 -0.3273 0.3126 0.3126 0.9332 0.9332 1.3003 1.3003 1.5876 1.5876 1.8125 1.8125 2.3232 2.3232 2.6058 2.6058 2.7667 2.7667 3.2967 3.2967 5.2885 5.2885 5.9540 5.9540 6.0302 6.0302 6.4182 6.4182 k = 0.2927 0.1450 0.0825 ( 5583 PWs) bands (ev): -10.4704 -10.4704 -9.4148 -9.4148 -8.9025 -8.9025 -8.6499 -8.6499 -6.9370 -6.9370 -4.6749 -4.6749 -1.4543 -1.4543 -0.8420 -0.8420 -0.7597 -0.7597 -0.3077 -0.3077 0.3345 0.3345 0.9380 0.9380 1.3272 1.3272 1.6046 1.6046 1.8371 1.8371 2.3404 2.3404 2.6095 2.6095 2.7839 2.7839 3.2696 3.2696 5.3031 5.3031 5.9388 5.9388 6.0033 6.0033 6.4289 6.4289 k = 0.2805 0.1390 0.0791 ( 5584 PWs) bands (ev): -10.4824 -10.4824 -9.4183 -9.4183 -8.9020 -8.9020 -8.6475 -8.6475 -6.9429 -6.9429 -4.6687 -4.6687 -1.4374 -1.4374 -0.8438 -0.8438 -0.7586 -0.7586 -0.2876 -0.2876 0.3600 0.3600 0.9412 0.9412 1.3548 1.3548 1.6219 1.6219 1.8620 1.8620 2.3561 2.3561 2.6138 2.6138 2.8007 2.8007 3.2415 3.2415 5.3164 5.3164 5.9225 5.9225 5.9783 5.9783 6.4397 6.4397 k = 0.2683 0.1329 0.0756 ( 5583 PWs) bands (ev): -10.4945 -10.4945 -9.4218 -9.4218 -8.9016 -8.9016 -8.6452 -8.6452 -6.9490 -6.9490 -4.6627 -4.6627 -1.4203 -1.4203 -0.8531 -0.8531 -0.7482 -0.7482 -0.2670 -0.2670 0.3888 0.3888 0.9430 0.9430 1.3829 1.3829 1.6395 1.6395 1.8870 1.8870 2.3700 2.3700 2.6188 2.6188 2.8170 2.8170 3.2127 3.2127 5.3281 5.3281 5.9041 5.9041 5.9567 5.9567 6.4505 6.4505 k = 0.2561 0.1269 0.0722 ( 5581 PWs) bands (ev): -10.5065 -10.5065 -9.4253 -9.4253 -8.9012 -8.9012 -8.6428 -8.6428 -6.9552 -6.9552 -4.6571 -4.6571 -1.4033 -1.4033 -0.8677 -0.8677 -0.7306 -0.7306 -0.2459 -0.2459 0.4207 0.4207 0.9436 0.9436 1.4113 1.4113 1.6576 1.6576 1.9117 1.9117 2.3818 2.3818 2.6245 2.6245 2.8323 2.8323 3.1835 3.1835 5.3379 5.3379 5.8831 5.8831 5.9398 5.9398 6.4609 6.4609 k = 0.2439 0.1208 0.0688 ( 5576 PWs) bands (ev): -10.5185 -10.5185 -9.4288 -9.4288 -8.9007 -8.9007 -8.6405 -8.6405 -6.9615 -6.9615 -4.6519 -4.6519 -1.3863 -1.3863 -0.8851 -0.8851 -0.7081 -0.7081 -0.2245 -0.2245 0.4555 0.4555 0.9433 0.9433 1.4394 1.4394 1.6761 1.6761 1.9358 1.9358 2.3913 2.3913 2.6306 2.6306 2.8463 2.8463 3.1543 3.1543 5.3460 5.3460 5.8599 5.8599 5.9278 5.9278 6.4708 6.4708 k = 0.2317 0.1148 0.0653 ( 5579 PWs) bands (ev): -10.5304 -10.5304 -9.4322 -9.4322 -8.9003 -8.9003 -8.6382 -8.6382 -6.9679 -6.9679 -4.6470 -4.6470 -1.3695 -1.3695 -0.9040 -0.9040 -0.6819 -0.6819 -0.2028 -0.2028 0.4928 0.4928 0.9423 0.9423 1.4671 1.4671 1.6953 1.6953 1.9590 1.9590 2.3985 2.3985 2.6368 2.6368 2.8584 2.8584 3.1257 3.1257 5.3522 5.3522 5.8357 5.8357 5.9197 5.9197 6.4799 6.4799 k = 0.2195 0.1088 0.0619 ( 5579 PWs) bands (ev): -10.5421 -10.5421 -9.4356 -9.4356 -8.8999 -8.8999 -8.6360 -8.6360 -6.9743 -6.9743 -4.6425 -4.6425 -1.3531 -1.3531 -0.9237 -0.9237 -0.6526 -0.6526 -0.1810 -0.1810 0.5321 0.5321 0.9411 0.9411 1.4939 1.4939 1.7151 1.7151 1.9809 1.9809 2.4033 2.4033 2.6426 2.6426 2.8683 2.8683 3.0983 3.0983 5.3569 5.3569 5.8114 5.8114 5.9149 5.9149 6.4881 6.4881 k = 0.2073 0.1027 0.0584 ( 5578 PWs) bands (ev): -10.5535 -10.5535 -9.4389 -9.4389 -8.8994 -8.8994 -8.6338 -8.6338 -6.9807 -6.9807 -4.6385 -4.6385 -1.3370 -1.3370 -0.9435 -0.9435 -0.6207 -0.6207 -0.1591 -0.1591 0.5729 0.5729 0.9400 0.9400 1.5194 1.5194 1.7357 1.7357 2.0011 2.0011 2.4056 2.4056 2.6478 2.6478 2.8755 2.8755 3.0731 3.0731 5.3603 5.3603 5.7875 5.7875 5.9126 5.9126 6.4954 6.4954 k = 0.1951 0.0967 0.0550 ( 5580 PWs) bands (ev): -10.5646 -10.5646 -9.4421 -9.4421 -8.8990 -8.8990 -8.6317 -8.6317 -6.9870 -6.9870 -4.6348 -4.6348 -1.3215 -1.3215 -0.9633 -0.9633 -0.5866 -0.5866 -0.1374 -0.1374 0.6145 0.6145 0.9398 0.9398 1.5433 1.5433 1.7571 1.7571 2.0194 2.0194 2.4052 2.4052 2.6520 2.6520 2.8797 2.8797 3.0507 3.0507 5.3628 5.3628 5.7645 5.7645 5.9123 5.9123 6.5015 6.5015 k = 0.1829 0.0906 0.0516 ( 5578 PWs) bands (ev): -10.5753 -10.5753 -9.4452 -9.4452 -8.8986 -8.8986 -8.6297 -8.6297 -6.9933 -6.9933 -4.6316 -4.6316 -1.3066 -1.3066 -0.9827 -0.9827 -0.5505 -0.5505 -0.1160 -0.1160 0.6559 0.6559 0.9412 0.9412 1.5654 1.5654 1.7790 1.7790 2.0354 2.0354 2.4021 2.4021 2.6552 2.6552 2.8809 2.8809 3.0317 3.0317 5.3647 5.3647 5.7426 5.7426 5.9134 5.9134 6.5066 6.5066 k = 0.1707 0.0846 0.0481 ( 5578 PWs) bands (ev): -10.5855 -10.5855 -9.4482 -9.4482 -8.8981 -8.8981 -8.6278 -8.6278 -6.9994 -6.9994 -4.6287 -4.6287 -1.2923 -1.2923 -1.0016 -1.0016 -0.5128 -0.5128 -0.0951 -0.0951 0.6956 0.6956 0.9456 0.9456 1.5856 1.5856 1.8013 1.8013 2.0487 2.0487 2.3959 2.3959 2.6575 2.6575 2.8795 2.8795 3.0163 3.0163 5.3665 5.3665 5.7218 5.7218 5.9155 5.9155 6.5106 6.5106 k = 0.1585 0.0785 0.0447 ( 5572 PWs) bands (ev): -10.5953 -10.5953 -9.4510 -9.4510 -8.8977 -8.8977 -8.6260 -8.6260 -7.0053 -7.0053 -4.6262 -4.6262 -1.2788 -1.2788 -1.0198 -1.0198 -0.4737 -0.4737 -0.0748 -0.0748 0.7316 0.7316 0.9549 0.9549 1.6038 1.6038 1.8234 1.8234 2.0590 2.0590 2.3867 2.3867 2.6594 2.6594 2.8763 2.8763 3.0037 3.0037 5.3683 5.3683 5.7023 5.7023 5.9180 5.9180 6.5135 6.5135 k = 0.1463 0.0725 0.0413 ( 5574 PWs) bands (ev): -10.6045 -10.6045 -9.4536 -9.4536 -8.8973 -8.8973 -8.6243 -8.6243 -7.0109 -7.0109 -4.6241 -4.6241 -1.2660 -1.2660 -1.0371 -1.0371 -0.4338 -0.4338 -0.0553 -0.0553 0.7613 0.7613 0.9712 0.9712 1.6202 1.6202 1.8448 1.8448 2.0660 2.0660 2.3748 2.3748 2.6613 2.6613 2.8721 2.8721 2.9931 2.9931 5.3705 5.3705 5.6841 5.6841 5.9205 5.9205 6.5154 6.5154 k = 0.1341 0.0665 0.0378 ( 5573 PWs) bands (ev): -10.6132 -10.6132 -9.4561 -9.4561 -8.8969 -8.8969 -8.6228 -8.6228 -7.0163 -7.0163 -4.6222 -4.6222 -1.2541 -1.2541 -1.0535 -1.0535 -0.3933 -0.3933 -0.0369 -0.0369 0.7830 0.7830 0.9960 0.9960 1.6348 1.6348 1.8648 1.8648 2.0694 2.0694 2.3609 2.3609 2.6638 2.6638 2.8678 2.8678 2.9837 2.9837 5.3732 5.3732 5.6672 5.6672 5.9228 5.9228 6.5163 6.5163 k = 0.1220 0.0604 0.0344 ( 5575 PWs) bands (ev): -10.6213 -10.6213 -9.4585 -9.4585 -8.8966 -8.8966 -8.6213 -8.6213 -7.0214 -7.0214 -4.6207 -4.6207 -1.2431 -1.2431 -1.0688 -1.0688 -0.3529 -0.3529 -0.0197 -0.0197 0.7967 0.7967 1.0288 1.0288 1.6477 1.6477 1.8826 1.8826 2.0691 2.0691 2.3461 2.3461 2.6671 2.6671 2.8637 2.8637 2.9746 2.9746 5.3766 5.3766 5.6516 5.6516 5.9246 5.9246 6.5164 6.5164 k = 0.1098 0.0544 0.0309 ( 5570 PWs) bands (ev): -10.6287 -10.6287 -9.4606 -9.4606 -8.8962 -8.8962 -8.6200 -8.6200 -7.0261 -7.0261 -4.6194 -4.6194 -1.2331 -1.2331 -1.0829 -1.0829 -0.3129 -0.3129 -0.0038 -0.0038 0.8041 0.8041 1.0674 1.0674 1.6591 1.6591 1.8974 1.8974 2.0653 2.0653 2.3316 2.3316 2.6712 2.6712 2.8599 2.8599 2.9658 2.9658 5.3806 5.3806 5.6371 5.6371 5.9259 5.9259 6.5158 6.5158 k = 0.0976 0.0483 0.0275 ( 5569 PWs) bands (ev): -10.6354 -10.6354 -9.4625 -9.4625 -8.8959 -8.8959 -8.6188 -8.6188 -7.0304 -7.0304 -4.6184 -4.6184 -1.2240 -1.2240 -1.0957 -1.0957 -0.2740 -0.2740 0.0104 0.0104 0.8074 0.8074 1.1091 1.1091 1.6692 1.6692 1.9086 1.9086 2.0583 2.0583 2.3187 2.3187 2.6757 2.6757 2.8566 2.8566 2.9569 2.9569 5.3853 5.3853 5.6236 5.6236 5.9266 5.9266 6.5146 6.5146 k = 0.0854 0.0423 0.0241 ( 5565 PWs) bands (ev): -10.6413 -10.6413 -9.4642 -9.4642 -8.8956 -8.8956 -8.6178 -8.6178 -7.0343 -7.0343 -4.6176 -4.6176 -1.2159 -1.2159 -1.1073 -1.1073 -0.2368 -0.2368 0.0230 0.0230 0.8080 0.8080 1.1516 1.1516 1.6781 1.6781 1.9157 1.9157 2.0489 2.0489 2.3082 2.3082 2.6805 2.6805 2.8539 2.8539 2.9483 2.9483 5.3906 5.3906 5.6112 5.6112 5.9268 5.9268 6.5129 6.5129 k = 0.0732 0.0363 0.0206 ( 5569 PWs) bands (ev): -10.6466 -10.6466 -9.4657 -9.4657 -8.8953 -8.8953 -8.6169 -8.6169 -7.0378 -7.0378 -4.6169 -4.6169 -1.2088 -1.2088 -1.1174 -1.1174 -0.2020 -0.2020 0.0337 0.0337 0.8072 0.8072 1.1931 1.1931 1.6858 1.6858 1.9187 1.9187 2.0379 2.0379 2.3005 2.3005 2.6850 2.6850 2.8516 2.8516 2.9400 2.9400 5.3963 5.3963 5.5997 5.5997 5.9265 5.9265 6.5109 6.5109 k = 0.0610 0.0302 0.0172 ( 5571 PWs) bands (ev): -10.6511 -10.6511 -9.4670 -9.4670 -8.8951 -8.8951 -8.6161 -8.6161 -7.0407 -7.0407 -4.6164 -4.6164 -1.2027 -1.2027 -1.1261 -1.1261 -0.1704 -0.1704 0.0426 0.0426 0.8056 0.8056 1.2318 1.2318 1.6923 1.6923 1.9186 1.9186 2.0259 2.0259 2.2956 2.2956 2.6889 2.6889 2.8501 2.8501 2.9322 2.9322 5.4022 5.4022 5.5893 5.5893 5.9259 5.9259 6.5088 6.5088 k = 0.0488 0.0242 0.0138 ( 5567 PWs) bands (ev): -10.6548 -10.6548 -9.4680 -9.4680 -8.8949 -8.8949 -8.6155 -8.6155 -7.0432 -7.0432 -4.6160 -4.6160 -1.1976 -1.1976 -1.1334 -1.1334 -0.1428 -0.1428 0.0495 0.0495 0.8037 0.8037 1.2663 1.2663 1.6977 1.6977 1.9167 1.9167 2.0136 2.0136 2.2929 2.2929 2.6919 2.6919 2.8493 2.8493 2.9254 2.9254 5.4080 5.4080 5.5800 5.5800 5.9252 5.9252 6.5068 6.5068 k = 0.0366 0.0181 0.0103 ( 5566 PWs) bands (ev): -10.6576 -10.6576 -9.4689 -9.4689 -8.8947 -8.8947 -8.6150 -8.6150 -7.0451 -7.0451 -4.6157 -4.6157 -1.1936 -1.1936 -1.1391 -1.1391 -0.1200 -0.1200 0.0545 0.0545 0.8018 0.8018 1.2949 1.2949 1.7018 1.7018 1.9146 1.9146 2.0016 2.0016 2.2919 2.2919 2.6940 2.6940 2.8491 2.8491 2.9196 2.9196 5.4134 5.4134 5.5721 5.5721 5.9245 5.9245 6.5051 6.5051 k = 0.0244 0.0121 0.0069 ( 5563 PWs) bands (ev): -10.6597 -10.6597 -9.4694 -9.4694 -8.8946 -8.8946 -8.6146 -8.6146 -7.0465 -7.0465 -4.6155 -4.6155 -1.1907 -1.1907 -1.1432 -1.1432 -0.1029 -0.1029 0.0578 0.0578 0.8003 0.8003 1.3166 1.3166 1.7047 1.7047 1.9134 1.9134 1.9909 1.9909 2.2919 2.2919 2.6954 2.6954 2.8493 2.8493 2.9151 2.9151 5.4177 5.4177 5.5660 5.5660 5.9239 5.9239 6.5037 6.5037 k = 0.0122 0.0060 0.0034 ( 5566 PWs) bands (ev): -10.6609 -10.6609 -9.4698 -9.4698 -8.8945 -8.8945 -8.6144 -8.6144 -7.0474 -7.0474 -4.6154 -4.6154 -1.1890 -1.1890 -1.1458 -1.1458 -0.0922 -0.0922 0.0597 0.0597 0.7993 0.7993 1.3300 1.3300 1.7064 1.7064 1.9131 1.9131 1.9832 1.9832 2.2921 2.2921 2.6960 2.6960 2.8497 2.8497 2.9123 2.9123 5.4206 5.4206 5.5621 5.5621 5.9235 5.9235 6.5028 6.5028 k = 0.0000 0.0000 0.0000 ( 5565 PWs) bands (ev): -10.6614 -10.6614 -9.4699 -9.4699 -8.8945 -8.8945 -8.6143 -8.6143 -7.0476 -7.0476 -4.6154 -4.6154 -1.1884 -1.1884 -1.1466 -1.1466 -0.0886 -0.0886 0.0603 0.0603 0.7989 0.7989 1.3346 1.3346 1.7070 1.7070 1.9132 1.9132 1.9804 1.9804 2.2922 2.2922 2.6962 2.6962 2.8498 2.8498 2.9113 2.9113 5.4216 5.4216 5.5607 5.5607 5.9234 5.9234 6.5026 6.5026 Writing output data file PI2.save init_run : 1.96s CPU 13.15s WALL ( 1 calls) electrons : 449.80s CPU 455.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.27s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 449.71s CPU 455.29s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.93s WALL ( 1 calls) v_h : 0.01s CPU 0.20s WALL ( 1 calls) v_xc : 0.14s CPU 0.53s WALL ( 1 calls) newd : 0.41s CPU 0.62s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.06s WALL ( 241 calls) cegterg : 424.74s CPU 427.82s WALL ( 482 calls) Called by sum_band: Called by *egterg: h_psi : 230.85s CPU 236.77s WALL ( 8626 calls) s_psi : 25.31s CPU 25.45s WALL ( 8626 calls) g_psi : 0.55s CPU 0.61s WALL ( 7903 calls) cdiaghg : 109.67s CPU 108.30s WALL ( 8144 calls) cegterg:over : 38.14s CPU 35.82s WALL ( 7903 calls) cegterg:upda : 8.16s CPU 10.63s WALL ( 7903 calls) cegterg:last : 7.27s CPU 7.87s WALL ( 1446 calls) Called by h_psi: h_psi:vloc : 180.64s CPU 185.07s WALL ( 8626 calls) h_psi:vnl : 49.99s CPU 51.10s WALL ( 8626 calls) add_vuspsi : 17.56s CPU 20.78s WALL ( 8626 calls) General routines calbec : 32.39s CPU 30.24s WALL ( 8626 calls) fft : 0.19s CPU 1.44s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 172.57s CPU 175.87s WALL ( 808356 calls) interpolate : 0.01s CPU 0.02s WALL ( 4 calls) davcio : 0.03s CPU 0.93s WALL ( 482 calls) Parallel routines fft_scatter : 104.06s CPU 105.38s WALL ( 808379 calls) PWSCF : 8m16.27s CPU 9m15.70s WALL This run was terminated on: 1:12:33 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=