Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaCN2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 26 7 1085 456 73 Max 47 27 8 1090 465 77 Sum 1679 945 285 39123 16549 2721 bravais-lattice index = 14 lattice parameter (alat) = 9.6565 a.u. unit-cell volume = 392.0915 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.656500 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.721398 celldm(5)= 0.721398 celldm(6)= 0.721398 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.721398 0.692521 0.000000 ) a(3) = ( 0.721398 0.290219 0.628775 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.041698 -0.666497 ) b(2) = ( 0.000000 1.444000 -0.666497 ) b(3) = ( 0.000000 0.000000 1.590394 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 340 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 2) = ( 0.0102041 -0.0106296 -0.0068010), wk = 0.0029412 k( 3) = ( 0.0204082 -0.0212591 -0.0136020), wk = 0.0029412 k( 4) = ( 0.0306122 -0.0318887 -0.0204030), wk = 0.0029412 k( 5) = ( 0.0408163 -0.0425183 -0.0272040), wk = 0.0029412 k( 6) = ( 0.0510204 -0.0531479 -0.0340050), wk = 0.0029412 k( 7) = ( 0.0612245 -0.0637774 -0.0408059), wk = 0.0029412 k( 8) = ( 0.0714286 -0.0744070 -0.0476069), wk = 0.0029412 k( 9) = ( 0.0816327 -0.0850366 -0.0544079), wk = 0.0029412 k( 10) = ( 0.0918367 -0.0956661 -0.0612089), wk = 0.0029412 k( 11) = ( 0.1020408 -0.1062957 -0.0680099), wk = 0.0029412 k( 12) = ( 0.1122449 -0.1169253 -0.0748109), wk = 0.0029412 k( 13) = ( 0.1224490 -0.1275549 -0.0816119), wk = 0.0029412 k( 14) = ( 0.1326531 -0.1381844 -0.0884129), wk = 0.0029412 k( 15) = ( 0.1428571 -0.1488140 -0.0952139), wk = 0.0029412 k( 16) = ( 0.1530612 -0.1594436 -0.1020149), wk = 0.0029412 k( 17) = ( 0.1632653 -0.1700731 -0.1088159), wk = 0.0029412 k( 18) = ( 0.1734694 -0.1807027 -0.1156168), wk = 0.0029412 k( 19) = ( 0.1836735 -0.1913323 -0.1224178), wk = 0.0029412 k( 20) = ( 0.1938776 -0.2019619 -0.1292188), wk = 0.0029412 k( 21) = ( 0.2040816 -0.2125914 -0.1360198), wk = 0.0029412 k( 22) = ( 0.2142857 -0.2232210 -0.1428208), wk = 0.0029412 k( 23) = ( 0.2244898 -0.2338506 -0.1496218), wk = 0.0029412 k( 24) = ( 0.2346939 -0.2444801 -0.1564228), wk = 0.0029412 k( 25) = ( 0.2448980 -0.2551097 -0.1632238), wk = 0.0029412 k( 26) = ( 0.2551020 -0.2657393 -0.1700248), wk = 0.0029412 k( 27) = ( 0.2653061 -0.2763689 -0.1768258), wk = 0.0029412 k( 28) = ( 0.2755102 -0.2869984 -0.1836268), wk = 0.0029412 k( 29) = ( 0.2857143 -0.2976280 -0.1904278), wk = 0.0029412 k( 30) = ( 0.2959184 -0.3082576 -0.1972287), wk = 0.0029412 k( 31) = ( 0.3061224 -0.3188871 -0.2040297), wk = 0.0029412 k( 32) = ( 0.3163265 -0.3295167 -0.2108307), wk = 0.0029412 k( 33) = ( 0.3265306 -0.3401463 -0.2176317), wk = 0.0029412 k( 34) = ( 0.3367347 -0.3507758 -0.2244327), wk = 0.0029412 k( 35) = ( 0.3469388 -0.3614054 -0.2312337), wk = 0.0029412 k( 36) = ( 0.3571429 -0.3720350 -0.2380347), wk = 0.0029412 k( 37) = ( 0.3673469 -0.3826646 -0.2448357), wk = 0.0029412 k( 38) = ( 0.3775510 -0.3932941 -0.2516367), wk = 0.0029412 k( 39) = ( 0.3877551 -0.4039237 -0.2584377), wk = 0.0029412 k( 40) = ( 0.3979592 -0.4145533 -0.2652386), wk = 0.0029412 k( 41) = ( 0.4081633 -0.4251829 -0.2720396), wk = 0.0029412 k( 42) = ( 0.4183674 -0.4358124 -0.2788406), wk = 0.0029412 k( 43) = ( 0.4285714 -0.4464420 -0.2856416), wk = 0.0029412 k( 44) = ( 0.4387755 -0.4570716 -0.2924426), wk = 0.0029412 k( 45) = ( 0.4489796 -0.4677011 -0.2992436), wk = 0.0029412 k( 46) = ( 0.4591837 -0.4783307 -0.3060446), wk = 0.0029412 k( 47) = ( 0.4693878 -0.4889603 -0.3128456), wk = 0.0029412 k( 48) = ( 0.4795918 -0.4995899 -0.3196466), wk = 0.0029412 k( 49) = ( 0.4897959 -0.5102194 -0.3264476), wk = 0.0029412 k( 50) = ( 0.5000000 -0.5208490 -0.3332486), wk = 0.0029412 k( 51) = ( 0.5000000 -0.5208490 -0.3332486), wk = 0.0029412 k( 52) = ( 0.5000000 -0.5121560 -0.3468353), wk = 0.0029412 k( 53) = ( 0.5000000 -0.5034629 -0.3604220), wk = 0.0029412 k( 54) = ( 0.5000000 -0.4947699 -0.3740087), wk = 0.0029412 k( 55) = ( 0.5000000 -0.4860769 -0.3875954), wk = 0.0029412 k( 56) = ( 0.5000000 -0.4773839 -0.4011822), wk = 0.0029412 k( 57) = ( 0.5000000 -0.4686908 -0.4147689), wk = 0.0029412 k( 58) = ( 0.5000000 -0.4599978 -0.4283556), wk = 0.0029412 k( 59) = ( 0.5000000 -0.4513048 -0.4419423), wk = 0.0029412 k( 60) = ( 0.5000000 -0.4426118 -0.4555290), wk = 0.0029412 k( 61) = ( 0.5000000 -0.4339187 -0.4691158), wk = 0.0029412 k( 62) = ( 0.5000000 -0.4252257 -0.4827025), wk = 0.0029412 k( 63) = ( 0.5000000 -0.4165327 -0.4962892), wk = 0.0029412 k( 64) = ( 0.5000000 -0.4078396 -0.5098759), wk = 0.0029412 k( 65) = ( 0.5000000 -0.3991466 -0.5234626), wk = 0.0029412 k( 66) = ( 0.5000000 -0.3904536 -0.5370493), wk = 0.0029412 k( 67) = ( 0.5000000 -0.3817606 -0.5506361), wk = 0.0029412 k( 68) = ( 0.5000000 -0.3730675 -0.5642228), wk = 0.0029412 k( 69) = ( 0.5000000 -0.3643745 -0.5778095), wk = 0.0029412 k( 70) = ( 0.5000000 -0.3556815 -0.5913962), wk = 0.0029412 k( 71) = ( 0.5000000 -0.3469884 -0.6049829), wk = 0.0029412 k( 72) = ( 0.5000000 -0.3382954 -0.6185697), wk = 0.0029412 k( 73) = ( 0.5000000 -0.3296024 -0.6321564), wk = 0.0029412 k( 74) = ( 0.5000000 -0.3209094 -0.6457431), wk = 0.0029412 k( 75) = ( 0.5000000 -0.3122163 -0.6593298), wk = 0.0029412 k( 76) = ( 0.5000000 -0.3035233 -0.6729165), wk = 0.0029412 k( 77) = ( 0.5000000 -0.2948303 -0.6865033), wk = 0.0029412 k( 78) = ( 0.5000000 -0.2861373 -0.7000900), wk = 0.0029412 k( 79) = ( 0.5000000 -0.2774442 -0.7136767), wk = 0.0029412 k( 80) = ( 0.5000000 -0.2687512 -0.7272634), wk = 0.0029412 k( 81) = ( 0.5000000 -0.2600582 -0.7408501), wk = 0.0029412 k( 82) = ( 0.5000000 -0.2513651 -0.7544368), wk = 0.0029412 k( 83) = ( 0.5000000 -0.2426721 -0.7680236), wk = 0.0029412 k( 84) = ( 0.5000000 -0.2339791 -0.7816103), wk = 0.0029412 k( 85) = ( 0.5000000 -0.2252861 -0.7951970), wk = 0.0029412 k( 86) = ( 0.7953165 -0.1064798 -0.5377972), wk = 0.0029412 k( 87) = ( 0.7892896 -0.1002016 -0.5241952), wk = 0.0029412 k( 88) = ( 0.7832627 -0.0939234 -0.5105933), wk = 0.0029412 k( 89) = ( 0.7772359 -0.0876453 -0.4969913), wk = 0.0029412 k( 90) = ( 0.7712090 -0.0813671 -0.4833893), wk = 0.0029412 k( 91) = ( 0.7651821 -0.0750889 -0.4697873), wk = 0.0029412 k( 92) = ( 0.7591553 -0.0688107 -0.4561853), wk = 0.0029412 k( 93) = ( 0.7531284 -0.0625326 -0.4425834), wk = 0.0029412 k( 94) = ( 0.7471015 -0.0562544 -0.4289814), wk = 0.0029412 k( 95) = ( 0.7410747 -0.0499762 -0.4153794), wk = 0.0029412 k( 96) = ( 0.7350478 -0.0436980 -0.4017774), wk = 0.0029412 k( 97) = ( 0.7290209 -0.0374199 -0.3881754), wk = 0.0029412 k( 98) = ( 0.7229941 -0.0311417 -0.3745734), wk = 0.0029412 k( 99) = ( 0.7169672 -0.0248635 -0.3609715), wk = 0.0029412 k( 100) = ( 0.7109403 -0.0185853 -0.3473695), wk = 0.0029412 k( 101) = ( 0.7049135 -0.0123072 -0.3337675), wk = 0.0029412 k( 102) = ( 0.6988866 -0.0060290 -0.3201655), wk = 0.0029412 k( 103) = ( 0.6928597 0.0002492 -0.3065635), wk = 0.0029412 k( 104) = ( 0.6868329 0.0065274 -0.2929616), wk = 0.0029412 k( 105) = ( 0.6808060 0.0128055 -0.2793596), wk = 0.0029412 k( 106) = ( 0.6747791 0.0190837 -0.2657576), wk = 0.0029412 k( 107) = ( 0.6687523 0.0253619 -0.2521556), wk = 0.0029412 k( 108) = ( 0.6627254 0.0316401 -0.2385536), wk = 0.0029412 k( 109) = ( 0.6566985 0.0379182 -0.2249516), wk = 0.0029412 k( 110) = ( 0.6506717 0.0441964 -0.2113497), wk = 0.0029412 k( 111) = ( 0.6446448 0.0504746 -0.1977477), wk = 0.0029412 k( 112) = ( 0.6386179 0.0567528 -0.1841457), wk = 0.0029412 k( 113) = ( 0.6325911 0.0630309 -0.1705437), wk = 0.0029412 k( 114) = ( 0.6265642 0.0693091 -0.1569417), wk = 0.0029412 k( 115) = ( 0.6205373 0.0755873 -0.1433397), wk = 0.0029412 k( 116) = ( 0.6145105 0.0818655 -0.1297378), wk = 0.0029412 k( 117) = ( 0.6084836 0.0881436 -0.1161358), wk = 0.0029412 k( 118) = ( 0.6024567 0.0944218 -0.1025338), wk = 0.0029412 k( 119) = ( 0.5964299 0.1007000 -0.0889318), wk = 0.0029412 k( 120) = ( 0.5904030 0.1069782 -0.0753298), wk = 0.0029412 k( 121) = ( 0.5843761 0.1132563 -0.0617279), wk = 0.0029412 k( 122) = ( 0.5783493 0.1195345 -0.0481259), wk = 0.0029412 k( 123) = ( 0.5723224 0.1258127 -0.0345239), wk = 0.0029412 k( 124) = ( 0.5662955 0.1320909 -0.0209219), wk = 0.0029412 k( 125) = ( 0.5602687 0.1383690 -0.0073199), wk = 0.0029412 k( 126) = ( 0.5542418 0.1446472 0.0062821), wk = 0.0029412 k( 127) = ( 0.5482149 0.1509254 0.0198840), wk = 0.0029412 k( 128) = ( 0.5421881 0.1572036 0.0334860), wk = 0.0029412 k( 129) = ( 0.5361612 0.1634817 0.0470880), wk = 0.0029412 k( 130) = ( 0.5301343 0.1697599 0.0606900), wk = 0.0029412 k( 131) = ( 0.5241075 0.1760381 0.0742920), wk = 0.0029412 k( 132) = ( 0.5180806 0.1823163 0.0878939), wk = 0.0029412 k( 133) = ( 0.5120537 0.1885944 0.1014959), wk = 0.0029412 k( 134) = ( 0.5060269 0.1948726 0.1150979), wk = 0.0029412 k( 135) = ( 0.5000000 0.2011508 0.1286999), wk = 0.0029412 k( 136) = ( 0.5000000 0.2011508 0.1286999), wk = 0.0029412 k( 137) = ( 0.4857143 0.1954036 0.1250228), wk = 0.0029412 k( 138) = ( 0.4714286 0.1896564 0.1213456), wk = 0.0029412 k( 139) = ( 0.4571429 0.1839093 0.1176685), wk = 0.0029412 k( 140) = ( 0.4428571 0.1781621 0.1139913), wk = 0.0029412 k( 141) = ( 0.4285714 0.1724150 0.1103142), wk = 0.0029412 k( 142) = ( 0.4142857 0.1666678 0.1066370), wk = 0.0029412 k( 143) = ( 0.4000000 0.1609206 0.1029599), wk = 0.0029412 k( 144) = ( 0.3857143 0.1551735 0.0992828), wk = 0.0029412 k( 145) = ( 0.3714286 0.1494263 0.0956056), wk = 0.0029412 k( 146) = ( 0.3571429 0.1436791 0.0919285), wk = 0.0029412 k( 147) = ( 0.3428571 0.1379320 0.0882514), wk = 0.0029412 k( 148) = ( 0.3285714 0.1321848 0.0845742), wk = 0.0029412 k( 149) = ( 0.3142857 0.1264376 0.0808971), wk = 0.0029412 k( 150) = ( 0.3000000 0.1206905 0.0772199), wk = 0.0029412 k( 151) = ( 0.2857143 0.1149433 0.0735428), wk = 0.0029412 k( 152) = ( 0.2714286 0.1091961 0.0698657), wk = 0.0029412 k( 153) = ( 0.2571429 0.1034490 0.0661885), wk = 0.0029412 k( 154) = ( 0.2428571 0.0977018 0.0625114), wk = 0.0029412 k( 155) = ( 0.2285714 0.0919546 0.0588342), wk = 0.0029412 k( 156) = ( 0.2142857 0.0862075 0.0551571), wk = 0.0029412 k( 157) = ( 0.2000000 0.0804603 0.0514800), wk = 0.0029412 k( 158) = ( 0.1857143 0.0747131 0.0478028), wk = 0.0029412 k( 159) = ( 0.1714286 0.0689660 0.0441257), wk = 0.0029412 k( 160) = ( 0.1571429 0.0632188 0.0404485), wk = 0.0029412 k( 161) = ( 0.1428571 0.0574717 0.0367714), wk = 0.0029412 k( 162) = ( 0.1285714 0.0517245 0.0330943), wk = 0.0029412 k( 163) = ( 0.1142857 0.0459773 0.0294171), wk = 0.0029412 k( 164) = ( 0.1000000 0.0402302 0.0257400), wk = 0.0029412 k( 165) = ( 0.0857143 0.0344830 0.0220628), wk = 0.0029412 k( 166) = ( 0.0714286 0.0287358 0.0183857), wk = 0.0029412 k( 167) = ( 0.0571429 0.0229887 0.0147086), wk = 0.0029412 k( 168) = ( 0.0428571 0.0172415 0.0110314), wk = 0.0029412 k( 169) = ( 0.0285714 0.0114943 0.0073543), wk = 0.0029412 k( 170) = ( 0.0142857 0.0057472 0.0036771), wk = 0.0029412 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 173) = ( 0.0059719 -0.0062209 -0.0134779), wk = 0.0029412 k( 174) = ( 0.0119438 -0.0124418 -0.0269558), wk = 0.0029412 k( 175) = ( 0.0179157 -0.0186627 -0.0404337), wk = 0.0029412 k( 176) = ( 0.0238876 -0.0248836 -0.0539117), wk = 0.0029412 k( 177) = ( 0.0298595 -0.0311045 -0.0673896), wk = 0.0029412 k( 178) = ( 0.0358314 -0.0373255 -0.0808675), wk = 0.0029412 k( 179) = ( 0.0418033 -0.0435464 -0.0943454), wk = 0.0029412 k( 180) = ( 0.0477752 -0.0497673 -0.1078233), wk = 0.0029412 k( 181) = ( 0.0537470 -0.0559882 -0.1213012), wk = 0.0029412 k( 182) = ( 0.0597189 -0.0622091 -0.1347791), wk = 0.0029412 k( 183) = ( 0.0656908 -0.0684300 -0.1482571), wk = 0.0029412 k( 184) = ( 0.0716627 -0.0746509 -0.1617350), wk = 0.0029412 k( 185) = ( 0.0776346 -0.0808718 -0.1752129), wk = 0.0029412 k( 186) = ( 0.0836065 -0.0870927 -0.1886908), wk = 0.0029412 k( 187) = ( 0.0895784 -0.0933137 -0.2021687), wk = 0.0029412 k( 188) = ( 0.0955503 -0.0995346 -0.2156466), wk = 0.0029412 k( 189) = ( 0.1015222 -0.1057555 -0.2291246), wk = 0.0029412 k( 190) = ( 0.1074941 -0.1119764 -0.2426025), wk = 0.0029412 k( 191) = ( 0.1134660 -0.1181973 -0.2560804), wk = 0.0029412 k( 192) = ( 0.1194379 -0.1244182 -0.2695583), wk = 0.0029412 k( 193) = ( 0.1254098 -0.1306391 -0.2830362), wk = 0.0029412 k( 194) = ( 0.1313817 -0.1368600 -0.2965141), wk = 0.0029412 k( 195) = ( 0.1373536 -0.1430809 -0.3099921), wk = 0.0029412 k( 196) = ( 0.1433255 -0.1493018 -0.3234700), wk = 0.0029412 k( 197) = ( 0.1492974 -0.1555228 -0.3369479), wk = 0.0029412 k( 198) = ( 0.1552692 -0.1617437 -0.3504258), wk = 0.0029412 k( 199) = ( 0.1612411 -0.1679646 -0.3639037), wk = 0.0029412 k( 200) = ( 0.1672130 -0.1741855 -0.3773816), wk = 0.0029412 k( 201) = ( 0.1731849 -0.1804064 -0.3908596), wk = 0.0029412 k( 202) = ( 0.1791568 -0.1866273 -0.4043375), wk = 0.0029412 k( 203) = ( 0.1851287 -0.1928482 -0.4178154), wk = 0.0029412 k( 204) = ( 0.1911006 -0.1990691 -0.4312933), wk = 0.0029412 k( 205) = ( 0.1970725 -0.2052900 -0.4447712), wk = 0.0029412 k( 206) = ( 0.2030444 -0.2115110 -0.4582491), wk = 0.0029412 k( 207) = ( 0.2090163 -0.2177319 -0.4717270), wk = 0.0029412 k( 208) = ( 0.2149882 -0.2239528 -0.4852050), wk = 0.0029412 k( 209) = ( 0.2209601 -0.2301737 -0.4986829), wk = 0.0029412 k( 210) = ( 0.2269320 -0.2363946 -0.5121608), wk = 0.0029412 k( 211) = ( 0.2329039 -0.2426155 -0.5256387), wk = 0.0029412 k( 212) = ( 0.2388758 -0.2488364 -0.5391166), wk = 0.0029412 k( 213) = ( 0.2448477 -0.2550573 -0.5525945), wk = 0.0029412 k( 214) = ( 0.2508196 -0.2612782 -0.5660724), wk = 0.0029412 k( 215) = ( 0.2567915 -0.2674991 -0.5795504), wk = 0.0029412 k( 216) = ( 0.2627634 -0.2737201 -0.5930283), wk = 0.0029412 k( 217) = ( 0.2687352 -0.2799410 -0.6065062), wk = 0.0029412 k( 218) = ( 0.2747071 -0.2861619 -0.6199841), wk = 0.0029412 k( 219) = ( 0.2806790 -0.2923828 -0.6334620), wk = 0.0029412 k( 220) = ( 0.2866509 -0.2986037 -0.6469399), wk = 0.0029412 k( 221) = ( 0.2926228 -0.3048246 -0.6604178), wk = 0.0029412 k( 222) = ( 0.2985947 -0.3110455 -0.6738958), wk = 0.0029412 k( 223) = ( 0.3045666 -0.3172664 -0.6873737), wk = 0.0029412 k( 224) = ( 0.3105385 -0.3234873 -0.7008516), wk = 0.0029412 k( 225) = ( 0.3165104 -0.3297082 -0.7143295), wk = 0.0029412 k( 226) = ( 0.3224823 -0.3359292 -0.7278074), wk = 0.0029412 k( 227) = ( 0.3284542 -0.3421501 -0.7412853), wk = 0.0029412 k( 228) = ( 0.3344261 -0.3483710 -0.7547633), wk = 0.0029412 k( 229) = ( 0.3403980 -0.3545919 -0.7682412), wk = 0.0029412 k( 230) = ( 0.3463699 -0.3608128 -0.7817191), wk = 0.0029412 k( 231) = ( 0.3523418 -0.3670337 -0.7951970), wk = 0.0029412 k( 232) = ( 0.6476582 -0.1658829 -0.6664971), wk = 0.0029412 k( 233) = ( 0.6417519 -0.1512016 -0.6664971), wk = 0.0029412 k( 234) = ( 0.6358456 -0.1365202 -0.6664971), wk = 0.0029412 k( 235) = ( 0.6299392 -0.1218389 -0.6664971), wk = 0.0029412 k( 236) = ( 0.6240329 -0.1071575 -0.6664971), wk = 0.0029412 k( 237) = ( 0.6181266 -0.0924762 -0.6664971), wk = 0.0029412 k( 238) = ( 0.6122203 -0.0777948 -0.6664971), wk = 0.0029412 k( 239) = ( 0.6063139 -0.0631135 -0.6664971), wk = 0.0029412 k( 240) = ( 0.6004076 -0.0484321 -0.6664971), wk = 0.0029412 k( 241) = ( 0.5945013 -0.0337508 -0.6664971), wk = 0.0029412 k( 242) = ( 0.5885949 -0.0190694 -0.6664971), wk = 0.0029412 k( 243) = ( 0.5826886 -0.0043881 -0.6664971), wk = 0.0029412 k( 244) = ( 0.5767823 0.0102933 -0.6664971), wk = 0.0029412 k( 245) = ( 0.5708760 0.0249746 -0.6664971), wk = 0.0029412 k( 246) = ( 0.5649696 0.0396560 -0.6664971), wk = 0.0029412 k( 247) = ( 0.5590633 0.0543373 -0.6664971), wk = 0.0029412 k( 248) = ( 0.5531570 0.0690187 -0.6664971), wk = 0.0029412 k( 249) = ( 0.5472506 0.0837000 -0.6664971), wk = 0.0029412 k( 250) = ( 0.5413443 0.0983813 -0.6664971), wk = 0.0029412 k( 251) = ( 0.5354380 0.1130627 -0.6664971), wk = 0.0029412 k( 252) = ( 0.5295317 0.1277440 -0.6664971), wk = 0.0029412 k( 253) = ( 0.5236253 0.1424254 -0.6664971), wk = 0.0029412 k( 254) = ( 0.5177190 0.1571067 -0.6664971), wk = 0.0029412 k( 255) = ( 0.5118127 0.1717881 -0.6664971), wk = 0.0029412 k( 256) = ( 0.5059063 0.1864694 -0.6664971), wk = 0.0029412 k( 257) = ( 0.5000000 0.2011508 -0.6664971), wk = 0.0029412 k( 258) = ( 0.5000000 0.2011508 -0.6664971), wk = 0.0029412 k( 259) = ( 0.5113583 0.2057203 -0.6565971), wk = 0.0029412 k( 260) = ( 0.5227167 0.2102897 -0.6466971), wk = 0.0029412 k( 261) = ( 0.5340750 0.2148592 -0.6367971), wk = 0.0029412 k( 262) = ( 0.5454333 0.2194287 -0.6268971), wk = 0.0029412 k( 263) = ( 0.5567916 0.2239981 -0.6169972), wk = 0.0029412 k( 264) = ( 0.5681500 0.2285676 -0.6070972), wk = 0.0029412 k( 265) = ( 0.5795083 0.2331371 -0.5971972), wk = 0.0029412 k( 266) = ( 0.5908666 0.2377066 -0.5872972), wk = 0.0029412 k( 267) = ( 0.6022249 0.2422760 -0.5773972), wk = 0.0029412 k( 268) = ( 0.6135833 0.2468455 -0.5674972), wk = 0.0029412 k( 269) = ( 0.6249416 0.2514150 -0.5575972), wk = 0.0029412 k( 270) = ( 0.6362999 0.2559844 -0.5476972), wk = 0.0029412 k( 271) = ( 0.6476582 0.2605539 -0.5377972), wk = 0.0029412 k( 272) = ( 0.6476582 0.2605539 -0.5377972), wk = 0.0029412 k( 273) = ( 0.6442243 0.2591724 -0.5222973), wk = 0.0029412 k( 274) = ( 0.6407904 0.2577910 -0.5067974), wk = 0.0029412 k( 275) = ( 0.6373565 0.2564095 -0.4912974), wk = 0.0029412 k( 276) = ( 0.6339226 0.2550280 -0.4757975), wk = 0.0029412 k( 277) = ( 0.6304887 0.2536466 -0.4602976), wk = 0.0029412 k( 278) = ( 0.6270548 0.2522651 -0.4447976), wk = 0.0029412 k( 279) = ( 0.6236209 0.2508836 -0.4292977), wk = 0.0029412 k( 280) = ( 0.6201869 0.2495022 -0.4137978), wk = 0.0029412 k( 281) = ( 0.6167530 0.2481207 -0.3982978), wk = 0.0029412 k( 282) = ( 0.6133191 0.2467392 -0.3827979), wk = 0.0029412 k( 283) = ( 0.6098852 0.2453578 -0.3672980), wk = 0.0029412 k( 284) = ( 0.6064513 0.2439763 -0.3517980), wk = 0.0029412 k( 285) = ( 0.6030174 0.2425948 -0.3362981), wk = 0.0029412 k( 286) = ( 0.5995835 0.2412134 -0.3207982), wk = 0.0029412 k( 287) = ( 0.5961496 0.2398319 -0.3052982), wk = 0.0029412 k( 288) = ( 0.5927156 0.2384504 -0.2897983), wk = 0.0029412 k( 289) = ( 0.5892817 0.2370690 -0.2742984), wk = 0.0029412 k( 290) = ( 0.5858478 0.2356875 -0.2587984), wk = 0.0029412 k( 291) = ( 0.5824139 0.2343060 -0.2432985), wk = 0.0029412 k( 292) = ( 0.5789800 0.2329246 -0.2277986), wk = 0.0029412 k( 293) = ( 0.5755461 0.2315431 -0.2122986), wk = 0.0029412 k( 294) = ( 0.5721122 0.2301616 -0.1967987), wk = 0.0029412 k( 295) = ( 0.5686783 0.2287801 -0.1812988), wk = 0.0029412 k( 296) = ( 0.5652443 0.2273987 -0.1657988), wk = 0.0029412 k( 297) = ( 0.5618104 0.2260172 -0.1502989), wk = 0.0029412 k( 298) = ( 0.5583765 0.2246357 -0.1347990), wk = 0.0029412 k( 299) = ( 0.5549426 0.2232543 -0.1192990), wk = 0.0029412 k( 300) = ( 0.5515087 0.2218728 -0.1037991), wk = 0.0029412 k( 301) = ( 0.5480748 0.2204913 -0.0882992), wk = 0.0029412 k( 302) = ( 0.5446409 0.2191099 -0.0727992), wk = 0.0029412 k( 303) = ( 0.5412069 0.2177284 -0.0572993), wk = 0.0029412 k( 304) = ( 0.5377730 0.2163469 -0.0417994), wk = 0.0029412 k( 305) = ( 0.5343391 0.2149655 -0.0262994), wk = 0.0029412 k( 306) = ( 0.5309052 0.2135840 -0.0107995), wk = 0.0029412 k( 307) = ( 0.5274713 0.2122025 0.0047004), wk = 0.0029412 k( 308) = ( 0.5240374 0.2108211 0.0202004), wk = 0.0029412 k( 309) = ( 0.5206035 0.2094396 0.0357003), wk = 0.0029412 k( 310) = ( 0.5171696 0.2080581 0.0512002), wk = 0.0029412 k( 311) = ( 0.5137356 0.2066767 0.0667002), wk = 0.0029412 k( 312) = ( 0.5103017 0.2052952 0.0822001), wk = 0.0029412 k( 313) = ( 0.5068678 0.2039137 0.0977000), wk = 0.0029412 k( 314) = ( 0.5034339 0.2025322 0.1132000), wk = 0.0029412 k( 315) = ( 0.5000000 0.2011508 0.1286999), wk = 0.0029412 k( 316) = ( 0.5000000 -0.5208490 -0.3332486), wk = 0.0029412 k( 317) = ( 0.5123049 -0.5124677 -0.3278861), wk = 0.0029412 k( 318) = ( 0.5246097 -0.5040864 -0.3225236), wk = 0.0029412 k( 319) = ( 0.5369146 -0.4957051 -0.3171611), wk = 0.0029412 k( 320) = ( 0.5492194 -0.4873239 -0.3117986), wk = 0.0029412 k( 321) = ( 0.5615243 -0.4789426 -0.3064361), wk = 0.0029412 k( 322) = ( 0.5738291 -0.4705613 -0.3010736), wk = 0.0029412 k( 323) = ( 0.5861340 -0.4621800 -0.2957111), wk = 0.0029412 k( 324) = ( 0.5984388 -0.4537987 -0.2903486), wk = 0.0029412 k( 325) = ( 0.6107437 -0.4454175 -0.2849861), wk = 0.0029412 k( 326) = ( 0.6230485 -0.4370362 -0.2796236), wk = 0.0029412 k( 327) = ( 0.6353534 -0.4286549 -0.2742611), wk = 0.0029412 k( 328) = ( 0.6476582 -0.4202736 -0.2688986), wk = 0.0029412 k( 329) = ( 0.6599631 -0.4118923 -0.2635361), wk = 0.0029412 k( 330) = ( 0.6722679 -0.4035110 -0.2581736), wk = 0.0029412 k( 331) = ( 0.6845728 -0.3951298 -0.2528111), wk = 0.0029412 k( 332) = ( 0.6968777 -0.3867485 -0.2474486), wk = 0.0029412 k( 333) = ( 0.7091825 -0.3783672 -0.2420861), wk = 0.0029412 k( 334) = ( 0.7214873 -0.3699859 -0.2367236), wk = 0.0029412 k( 335) = ( 0.7337922 -0.3616046 -0.2313611), wk = 0.0029412 k( 336) = ( 0.7460971 -0.3532233 -0.2259987), wk = 0.0029412 k( 337) = ( 0.7584019 -0.3448421 -0.2206362), wk = 0.0029412 k( 338) = ( 0.7707068 -0.3364608 -0.2152737), wk = 0.0029412 k( 339) = ( 0.7830116 -0.3280795 -0.2099112), wk = 0.0029412 k( 340) = ( 0.7953165 -0.3196982 -0.2045487), wk = 0.0029412 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 2) = ( 0.0102041 0.0000000 0.0000000), wk = 0.0029412 k( 3) = ( 0.0204082 0.0000000 0.0000000), wk = 0.0029412 k( 4) = ( 0.0306122 0.0000000 0.0000000), wk = 0.0029412 k( 5) = ( 0.0408163 0.0000000 0.0000000), wk = 0.0029412 k( 6) = ( 0.0510204 0.0000000 0.0000000), wk = 0.0029412 k( 7) = ( 0.0612245 -0.0000000 0.0000000), wk = 0.0029412 k( 8) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0029412 k( 9) = ( 0.0816327 0.0000000 0.0000000), wk = 0.0029412 k( 10) = ( 0.0918367 0.0000000 0.0000000), wk = 0.0029412 k( 11) = ( 0.1020408 0.0000000 0.0000000), wk = 0.0029412 k( 12) = ( 0.1122449 0.0000000 0.0000000), wk = 0.0029412 k( 13) = ( 0.1224490 -0.0000000 0.0000000), wk = 0.0029412 k( 14) = ( 0.1326531 0.0000000 0.0000000), wk = 0.0029412 k( 15) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0029412 k( 16) = ( 0.1530612 0.0000000 -0.0000000), wk = 0.0029412 k( 17) = ( 0.1632653 0.0000000 0.0000000), wk = 0.0029412 k( 18) = ( 0.1734694 0.0000000 -0.0000000), wk = 0.0029412 k( 19) = ( 0.1836735 -0.0000000 0.0000000), wk = 0.0029412 k( 20) = ( 0.1938776 -0.0000000 0.0000000), wk = 0.0029412 k( 21) = ( 0.2040816 0.0000000 0.0000000), wk = 0.0029412 k( 22) = ( 0.2142857 -0.0000000 0.0000000), wk = 0.0029412 k( 23) = ( 0.2244898 0.0000000 0.0000000), wk = 0.0029412 k( 24) = ( 0.2346939 0.0000000 0.0000000), wk = 0.0029412 k( 25) = ( 0.2448980 -0.0000000 0.0000000), wk = 0.0029412 k( 26) = ( 0.2551020 -0.0000000 -0.0000000), wk = 0.0029412 k( 27) = ( 0.2653061 0.0000000 0.0000000), wk = 0.0029412 k( 28) = ( 0.2755102 -0.0000000 0.0000000), wk = 0.0029412 k( 29) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0029412 k( 30) = ( 0.2959184 -0.0000000 0.0000000), wk = 0.0029412 k( 31) = ( 0.3061224 0.0000000 0.0000000), wk = 0.0029412 k( 32) = ( 0.3163265 -0.0000000 -0.0000000), wk = 0.0029412 k( 33) = ( 0.3265306 -0.0000000 0.0000000), wk = 0.0029412 k( 34) = ( 0.3367347 -0.0000000 -0.0000000), wk = 0.0029412 k( 35) = ( 0.3469388 0.0000000 -0.0000000), wk = 0.0029412 k( 36) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0029412 k( 37) = ( 0.3673469 -0.0000000 0.0000000), wk = 0.0029412 k( 38) = ( 0.3775510 0.0000000 0.0000000), wk = 0.0029412 k( 39) = ( 0.3877551 -0.0000000 0.0000000), wk = 0.0029412 k( 40) = ( 0.3979592 -0.0000000 0.0000000), wk = 0.0029412 k( 41) = ( 0.4081633 -0.0000000 0.0000000), wk = 0.0029412 k( 42) = ( 0.4183674 -0.0000000 0.0000000), wk = 0.0029412 k( 43) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0029412 k( 44) = ( 0.4387755 0.0000000 0.0000000), wk = 0.0029412 k( 45) = ( 0.4489796 -0.0000000 -0.0000000), wk = 0.0029412 k( 46) = ( 0.4591837 -0.0000000 0.0000000), wk = 0.0029412 k( 47) = ( 0.4693878 0.0000000 0.0000000), wk = 0.0029412 k( 48) = ( 0.4795918 -0.0000000 -0.0000000), wk = 0.0029412 k( 49) = ( 0.4897959 -0.0000000 0.0000000), wk = 0.0029412 k( 50) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029412 k( 51) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029412 k( 52) = ( 0.5000000 0.0060201 -0.0060201), wk = 0.0029412 k( 53) = ( 0.5000000 0.0120402 -0.0120402), wk = 0.0029412 k( 54) = ( 0.5000000 0.0180603 -0.0180603), wk = 0.0029412 k( 55) = ( 0.5000000 0.0240804 -0.0240804), wk = 0.0029412 k( 56) = ( 0.5000000 0.0301005 -0.0301005), wk = 0.0029412 k( 57) = ( 0.5000000 0.0361206 -0.0361206), wk = 0.0029412 k( 58) = ( 0.5000000 0.0421407 -0.0421407), wk = 0.0029412 k( 59) = ( 0.5000000 0.0481608 -0.0481608), wk = 0.0029412 k( 60) = ( 0.5000000 0.0541809 -0.0541809), wk = 0.0029412 k( 61) = ( 0.5000000 0.0602010 -0.0602010), wk = 0.0029412 k( 62) = ( 0.5000000 0.0662211 -0.0662211), wk = 0.0029412 k( 63) = ( 0.5000000 0.0722412 -0.0722413), wk = 0.0029412 k( 64) = ( 0.5000000 0.0782614 -0.0782613), wk = 0.0029412 k( 65) = ( 0.5000000 0.0842814 -0.0842815), wk = 0.0029412 k( 66) = ( 0.5000000 0.0903016 -0.0903016), wk = 0.0029412 k( 67) = ( 0.5000000 0.0963217 -0.0963217), wk = 0.0029412 k( 68) = ( 0.5000000 0.1023418 -0.1023418), wk = 0.0029412 k( 69) = ( 0.5000000 0.1083619 -0.1083619), wk = 0.0029412 k( 70) = ( 0.5000000 0.1143820 -0.1143820), wk = 0.0029412 k( 71) = ( 0.5000000 0.1204021 -0.1204021), wk = 0.0029412 k( 72) = ( 0.5000000 0.1264222 -0.1264222), wk = 0.0029412 k( 73) = ( 0.5000000 0.1324423 -0.1324423), wk = 0.0029412 k( 74) = ( 0.5000000 0.1384624 -0.1384624), wk = 0.0029412 k( 75) = ( 0.5000000 0.1444825 -0.1444825), wk = 0.0029412 k( 76) = ( 0.5000000 0.1505026 -0.1505026), wk = 0.0029412 k( 77) = ( 0.5000000 0.1565227 -0.1565227), wk = 0.0029412 k( 78) = ( 0.5000000 0.1625428 -0.1625428), wk = 0.0029412 k( 79) = ( 0.5000000 0.1685629 -0.1685629), wk = 0.0029412 k( 80) = ( 0.5000000 0.1745830 -0.1745830), wk = 0.0029412 k( 81) = ( 0.5000000 0.1806031 -0.1806031), wk = 0.0029412 k( 82) = ( 0.5000000 0.1866232 -0.1866232), wk = 0.0029412 k( 83) = ( 0.5000000 0.1926433 -0.1926433), wk = 0.0029412 k( 84) = ( 0.5000000 0.1986634 -0.1986634), wk = 0.0029412 k( 85) = ( 0.5000000 0.2046835 -0.2046835), wk = 0.0029412 k( 86) = ( 0.7953165 0.5000000 0.2046835), wk = 0.0029412 k( 87) = ( 0.7892896 0.5000000 0.2107104), wk = 0.0029412 k( 88) = ( 0.7832627 0.5000000 0.2167373), wk = 0.0029412 k( 89) = ( 0.7772359 0.5000000 0.2227641), wk = 0.0029412 k( 90) = ( 0.7712090 0.5000000 0.2287910), wk = 0.0029412 k( 91) = ( 0.7651821 0.5000000 0.2348179), wk = 0.0029412 k( 92) = ( 0.7591553 0.5000000 0.2408447), wk = 0.0029412 k( 93) = ( 0.7531284 0.5000000 0.2468716), wk = 0.0029412 k( 94) = ( 0.7471015 0.5000000 0.2528985), wk = 0.0029412 k( 95) = ( 0.7410747 0.5000000 0.2589253), wk = 0.0029412 k( 96) = ( 0.7350478 0.5000000 0.2649522), wk = 0.0029412 k( 97) = ( 0.7290209 0.5000000 0.2709791), wk = 0.0029412 k( 98) = ( 0.7229941 0.5000000 0.2770059), wk = 0.0029412 k( 99) = ( 0.7169672 0.5000000 0.2830328), wk = 0.0029412 k( 100) = ( 0.7109403 0.5000000 0.2890597), wk = 0.0029412 k( 101) = ( 0.7049135 0.5000000 0.2950865), wk = 0.0029412 k( 102) = ( 0.6988866 0.5000000 0.3011134), wk = 0.0029412 k( 103) = ( 0.6928597 0.5000000 0.3071403), wk = 0.0029412 k( 104) = ( 0.6868329 0.5000000 0.3131671), wk = 0.0029412 k( 105) = ( 0.6808060 0.5000000 0.3191940), wk = 0.0029412 k( 106) = ( 0.6747791 0.5000000 0.3252209), wk = 0.0029412 k( 107) = ( 0.6687523 0.5000000 0.3312477), wk = 0.0029412 k( 108) = ( 0.6627254 0.5000000 0.3372746), wk = 0.0029412 k( 109) = ( 0.6566985 0.5000000 0.3433015), wk = 0.0029412 k( 110) = ( 0.6506717 0.5000000 0.3493283), wk = 0.0029412 k( 111) = ( 0.6446448 0.5000000 0.3553552), wk = 0.0029412 k( 112) = ( 0.6386179 0.5000000 0.3613821), wk = 0.0029412 k( 113) = ( 0.6325911 0.5000000 0.3674089), wk = 0.0029412 k( 114) = ( 0.6265642 0.5000000 0.3734358), wk = 0.0029412 k( 115) = ( 0.6205373 0.5000000 0.3794627), wk = 0.0029412 k( 116) = ( 0.6145105 0.5000000 0.3854895), wk = 0.0029412 k( 117) = ( 0.6084836 0.5000000 0.3915164), wk = 0.0029412 k( 118) = ( 0.6024567 0.5000000 0.3975433), wk = 0.0029412 k( 119) = ( 0.5964299 0.5000000 0.4035701), wk = 0.0029412 k( 120) = ( 0.5904030 0.5000000 0.4095970), wk = 0.0029412 k( 121) = ( 0.5843761 0.5000000 0.4156239), wk = 0.0029412 k( 122) = ( 0.5783493 0.5000000 0.4216507), wk = 0.0029412 k( 123) = ( 0.5723224 0.5000000 0.4276776), wk = 0.0029412 k( 124) = ( 0.5662955 0.5000000 0.4337045), wk = 0.0029412 k( 125) = ( 0.5602687 0.5000000 0.4397313), wk = 0.0029412 k( 126) = ( 0.5542418 0.5000000 0.4457582), wk = 0.0029412 k( 127) = ( 0.5482149 0.5000000 0.4517851), wk = 0.0029412 k( 128) = ( 0.5421881 0.5000000 0.4578119), wk = 0.0029412 k( 129) = ( 0.5361612 0.5000000 0.4638388), wk = 0.0029412 k( 130) = ( 0.5301343 0.5000000 0.4698657), wk = 0.0029412 k( 131) = ( 0.5241075 0.5000000 0.4758925), wk = 0.0029412 k( 132) = ( 0.5180806 0.5000000 0.4819194), wk = 0.0029412 k( 133) = ( 0.5120537 0.5000000 0.4879463), wk = 0.0029412 k( 134) = ( 0.5060269 0.5000000 0.4939731), wk = 0.0029412 k( 135) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029412 k( 136) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029412 k( 137) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0029412 k( 138) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0029412 k( 139) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0029412 k( 140) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0029412 k( 141) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0029412 k( 142) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0029412 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0029412 k( 144) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0029412 k( 145) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0029412 k( 146) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0029412 k( 147) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0029412 k( 148) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0029412 k( 149) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0029412 k( 150) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0029412 k( 151) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0029412 k( 152) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0029412 k( 153) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0029412 k( 154) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0029412 k( 155) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0029412 k( 156) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0029412 k( 157) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0029412 k( 158) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0029412 k( 159) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0029412 k( 160) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0029412 k( 161) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0029412 k( 162) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0029412 k( 163) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0029412 k( 164) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0029412 k( 165) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0029412 k( 166) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0029412 k( 167) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0029412 k( 168) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0029412 k( 169) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0029412 k( 170) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0029412 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029412 k( 173) = ( 0.0059719 0.0000000 -0.0059719), wk = 0.0029412 k( 174) = ( 0.0119438 -0.0000000 -0.0119438), wk = 0.0029412 k( 175) = ( 0.0179157 0.0000000 -0.0179157), wk = 0.0029412 k( 176) = ( 0.0238876 -0.0000000 -0.0238876), wk = 0.0029412 k( 177) = ( 0.0298595 -0.0000000 -0.0298595), wk = 0.0029412 k( 178) = ( 0.0358314 0.0000000 -0.0358314), wk = 0.0029412 k( 179) = ( 0.0418033 -0.0000000 -0.0418033), wk = 0.0029412 k( 180) = ( 0.0477752 0.0000000 -0.0477752), wk = 0.0029412 k( 181) = ( 0.0537470 -0.0000000 -0.0537470), wk = 0.0029412 k( 182) = ( 0.0597189 -0.0000000 -0.0597189), wk = 0.0029412 k( 183) = ( 0.0656908 -0.0000000 -0.0656908), wk = 0.0029412 k( 184) = ( 0.0716627 0.0000000 -0.0716627), wk = 0.0029412 k( 185) = ( 0.0776346 -0.0000000 -0.0776346), wk = 0.0029412 k( 186) = ( 0.0836065 -0.0000000 -0.0836065), wk = 0.0029412 k( 187) = ( 0.0895784 0.0000000 -0.0895784), wk = 0.0029412 k( 188) = ( 0.0955503 0.0000000 -0.0955503), wk = 0.0029412 k( 189) = ( 0.1015222 0.0000000 -0.1015222), wk = 0.0029412 k( 190) = ( 0.1074941 -0.0000000 -0.1074941), wk = 0.0029412 k( 191) = ( 0.1134660 -0.0000000 -0.1134660), wk = 0.0029412 k( 192) = ( 0.1194379 -0.0000000 -0.1194379), wk = 0.0029412 k( 193) = ( 0.1254098 0.0000000 -0.1254098), wk = 0.0029412 k( 194) = ( 0.1313817 -0.0000000 -0.1313817), wk = 0.0029412 k( 195) = ( 0.1373536 0.0000000 -0.1373536), wk = 0.0029412 k( 196) = ( 0.1433255 0.0000000 -0.1433255), wk = 0.0029412 k( 197) = ( 0.1492974 -0.0000000 -0.1492974), wk = 0.0029412 k( 198) = ( 0.1552692 -0.0000000 -0.1552692), wk = 0.0029412 k( 199) = ( 0.1612411 -0.0000000 -0.1612411), wk = 0.0029412 k( 200) = ( 0.1672130 -0.0000000 -0.1672130), wk = 0.0029412 k( 201) = ( 0.1731849 0.0000000 -0.1731849), wk = 0.0029412 k( 202) = ( 0.1791568 -0.0000000 -0.1791568), wk = 0.0029412 k( 203) = ( 0.1851287 0.0000000 -0.1851287), wk = 0.0029412 k( 204) = ( 0.1911006 0.0000000 -0.1911006), wk = 0.0029412 k( 205) = ( 0.1970725 -0.0000000 -0.1970725), wk = 0.0029412 k( 206) = ( 0.2030444 -0.0000000 -0.2030444), wk = 0.0029412 k( 207) = ( 0.2090163 -0.0000000 -0.2090163), wk = 0.0029412 k( 208) = ( 0.2149882 -0.0000000 -0.2149882), wk = 0.0029412 k( 209) = ( 0.2209601 -0.0000000 -0.2209601), wk = 0.0029412 k( 210) = ( 0.2269320 -0.0000000 -0.2269320), wk = 0.0029412 k( 211) = ( 0.2329039 0.0000000 -0.2329039), wk = 0.0029412 k( 212) = ( 0.2388758 0.0000000 -0.2388758), wk = 0.0029412 k( 213) = ( 0.2448477 0.0000000 -0.2448477), wk = 0.0029412 k( 214) = ( 0.2508196 0.0000000 -0.2508196), wk = 0.0029412 k( 215) = ( 0.2567915 0.0000000 -0.2567915), wk = 0.0029412 k( 216) = ( 0.2627634 -0.0000000 -0.2627633), wk = 0.0029412 k( 217) = ( 0.2687352 0.0000000 -0.2687352), wk = 0.0029412 k( 218) = ( 0.2747071 0.0000000 -0.2747071), wk = 0.0029412 k( 219) = ( 0.2806790 0.0000000 -0.2806790), wk = 0.0029412 k( 220) = ( 0.2866509 -0.0000000 -0.2866509), wk = 0.0029412 k( 221) = ( 0.2926228 -0.0000000 -0.2926228), wk = 0.0029412 k( 222) = ( 0.2985947 -0.0000000 -0.2985947), wk = 0.0029412 k( 223) = ( 0.3045666 -0.0000000 -0.3045666), wk = 0.0029412 k( 224) = ( 0.3105385 0.0000000 -0.3105385), wk = 0.0029412 k( 225) = ( 0.3165104 -0.0000000 -0.3165104), wk = 0.0029412 k( 226) = ( 0.3224823 0.0000000 -0.3224823), wk = 0.0029412 k( 227) = ( 0.3284542 0.0000000 -0.3284542), wk = 0.0029412 k( 228) = ( 0.3344261 -0.0000000 -0.3344261), wk = 0.0029412 k( 229) = ( 0.3403980 -0.0000000 -0.3403980), wk = 0.0029412 k( 230) = ( 0.3463699 -0.0000000 -0.3463699), wk = 0.0029412 k( 231) = ( 0.3523418 -0.0000000 -0.3523418), wk = 0.0029412 k( 232) = ( 0.6476582 0.3523418 0.0000000), wk = 0.0029412 k( 233) = ( 0.6417519 0.3582481 0.0000000), wk = 0.0029412 k( 234) = ( 0.6358456 0.3641544 0.0000000), wk = 0.0029412 k( 235) = ( 0.6299392 0.3700607 0.0000000), wk = 0.0029412 k( 236) = ( 0.6240329 0.3759671 0.0000000), wk = 0.0029412 k( 237) = ( 0.6181266 0.3818734 0.0000000), wk = 0.0029412 k( 238) = ( 0.6122203 0.3877797 0.0000000), wk = 0.0029412 k( 239) = ( 0.6063139 0.3936861 0.0000000), wk = 0.0029412 k( 240) = ( 0.6004076 0.3995924 0.0000000), wk = 0.0029412 k( 241) = ( 0.5945013 0.4054987 0.0000000), wk = 0.0029412 k( 242) = ( 0.5885949 0.4114051 0.0000000), wk = 0.0029412 k( 243) = ( 0.5826886 0.4173114 0.0000000), wk = 0.0029412 k( 244) = ( 0.5767823 0.4232177 0.0000000), wk = 0.0029412 k( 245) = ( 0.5708760 0.4291241 0.0000000), wk = 0.0029412 k( 246) = ( 0.5649696 0.4350304 0.0000000), wk = 0.0029412 k( 247) = ( 0.5590633 0.4409367 0.0000000), wk = 0.0029412 k( 248) = ( 0.5531570 0.4468430 0.0000000), wk = 0.0029412 k( 249) = ( 0.5472506 0.4527494 0.0000000), wk = 0.0029412 k( 250) = ( 0.5413443 0.4586557 0.0000000), wk = 0.0029412 k( 251) = ( 0.5354380 0.4645620 0.0000000), wk = 0.0029412 k( 252) = ( 0.5295317 0.4704683 -0.0000000), wk = 0.0029412 k( 253) = ( 0.5236253 0.4763747 0.0000000), wk = 0.0029412 k( 254) = ( 0.5177190 0.4822810 0.0000000), wk = 0.0029412 k( 255) = ( 0.5118127 0.4881873 0.0000000), wk = 0.0029412 k( 256) = ( 0.5059063 0.4940937 0.0000000), wk = 0.0029412 k( 257) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029412 k( 258) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029412 k( 259) = ( 0.5113583 0.5113583 0.0157449), wk = 0.0029412 k( 260) = ( 0.5227167 0.5227167 0.0314898), wk = 0.0029412 k( 261) = ( 0.5340750 0.5340750 0.0472347), wk = 0.0029412 k( 262) = ( 0.5454333 0.5454333 0.0629795), wk = 0.0029412 k( 263) = ( 0.5567916 0.5567916 0.0787244), wk = 0.0029412 k( 264) = ( 0.5681500 0.5681500 0.0944693), wk = 0.0029412 k( 265) = ( 0.5795083 0.5795083 0.1102142), wk = 0.0029412 k( 266) = ( 0.5908666 0.5908666 0.1259591), wk = 0.0029412 k( 267) = ( 0.6022249 0.6022249 0.1417040), wk = 0.0029412 k( 268) = ( 0.6135833 0.6135833 0.1574489), wk = 0.0029412 k( 269) = ( 0.6249416 0.6249416 0.1731938), wk = 0.0029412 k( 270) = ( 0.6362999 0.6362999 0.1889386), wk = 0.0029412 k( 271) = ( 0.6476582 0.6476582 0.2046835), wk = 0.0029412 k( 272) = ( 0.6476582 0.6476582 0.2046835), wk = 0.0029412 k( 273) = ( 0.6442243 0.6442243 0.2115514), wk = 0.0029412 k( 274) = ( 0.6407904 0.6407904 0.2184192), wk = 0.0029412 k( 275) = ( 0.6373565 0.6373565 0.2252870), wk = 0.0029412 k( 276) = ( 0.6339226 0.6339226 0.2321548), wk = 0.0029412 k( 277) = ( 0.6304887 0.6304887 0.2390227), wk = 0.0029412 k( 278) = ( 0.6270548 0.6270548 0.2458905), wk = 0.0029412 k( 279) = ( 0.6236209 0.6236209 0.2527583), wk = 0.0029412 k( 280) = ( 0.6201869 0.6201869 0.2596261), wk = 0.0029412 k( 281) = ( 0.6167530 0.6167530 0.2664940), wk = 0.0029412 k( 282) = ( 0.6133191 0.6133191 0.2733618), wk = 0.0029412 k( 283) = ( 0.6098852 0.6098852 0.2802296), wk = 0.0029412 k( 284) = ( 0.6064513 0.6064513 0.2870974), wk = 0.0029412 k( 285) = ( 0.6030174 0.6030174 0.2939653), wk = 0.0029412 k( 286) = ( 0.5995835 0.5995835 0.3008331), wk = 0.0029412 k( 287) = ( 0.5961496 0.5961496 0.3077009), wk = 0.0029412 k( 288) = ( 0.5927156 0.5927156 0.3145687), wk = 0.0029412 k( 289) = ( 0.5892817 0.5892817 0.3214365), wk = 0.0029412 k( 290) = ( 0.5858478 0.5858478 0.3283044), wk = 0.0029412 k( 291) = ( 0.5824139 0.5824139 0.3351722), wk = 0.0029412 k( 292) = ( 0.5789800 0.5789800 0.3420400), wk = 0.0029412 k( 293) = ( 0.5755461 0.5755461 0.3489078), wk = 0.0029412 k( 294) = ( 0.5721122 0.5721122 0.3557757), wk = 0.0029412 k( 295) = ( 0.5686783 0.5686783 0.3626435), wk = 0.0029412 k( 296) = ( 0.5652443 0.5652443 0.3695113), wk = 0.0029412 k( 297) = ( 0.5618104 0.5618104 0.3763791), wk = 0.0029412 k( 298) = ( 0.5583765 0.5583765 0.3832470), wk = 0.0029412 k( 299) = ( 0.5549426 0.5549426 0.3901148), wk = 0.0029412 k( 300) = ( 0.5515087 0.5515087 0.3969826), wk = 0.0029412 k( 301) = ( 0.5480748 0.5480748 0.4038505), wk = 0.0029412 k( 302) = ( 0.5446409 0.5446409 0.4107183), wk = 0.0029412 k( 303) = ( 0.5412069 0.5412069 0.4175861), wk = 0.0029412 k( 304) = ( 0.5377730 0.5377730 0.4244539), wk = 0.0029412 k( 305) = ( 0.5343391 0.5343391 0.4313218), wk = 0.0029412 k( 306) = ( 0.5309052 0.5309052 0.4381896), wk = 0.0029412 k( 307) = ( 0.5274713 0.5274713 0.4450574), wk = 0.0029412 k( 308) = ( 0.5240374 0.5240374 0.4519252), wk = 0.0029412 k( 309) = ( 0.5206035 0.5206035 0.4587931), wk = 0.0029412 k( 310) = ( 0.5171696 0.5171696 0.4656609), wk = 0.0029412 k( 311) = ( 0.5137356 0.5137356 0.4725287), wk = 0.0029412 k( 312) = ( 0.5103017 0.5103017 0.4793965), wk = 0.0029412 k( 313) = ( 0.5068678 0.5068678 0.4862644), wk = 0.0029412 k( 314) = ( 0.5034339 0.5034339 0.4931322), wk = 0.0029412 k( 315) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029412 k( 316) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029412 k( 317) = ( 0.5123049 0.0146809 0.0146809), wk = 0.0029412 k( 318) = ( 0.5246097 0.0293618 0.0293618), wk = 0.0029412 k( 319) = ( 0.5369146 0.0440427 0.0440427), wk = 0.0029412 k( 320) = ( 0.5492194 0.0587236 0.0587236), wk = 0.0029412 k( 321) = ( 0.5615243 0.0734045 0.0734045), wk = 0.0029412 k( 322) = ( 0.5738291 0.0880854 0.0880854), wk = 0.0029412 k( 323) = ( 0.5861340 0.1027664 0.1027663), wk = 0.0029412 k( 324) = ( 0.5984388 0.1174473 0.1174473), wk = 0.0029412 k( 325) = ( 0.6107437 0.1321282 0.1321282), wk = 0.0029412 k( 326) = ( 0.6230485 0.1468091 0.1468091), wk = 0.0029412 k( 327) = ( 0.6353534 0.1614900 0.1614900), wk = 0.0029412 k( 328) = ( 0.6476582 0.1761709 0.1761709), wk = 0.0029412 k( 329) = ( 0.6599631 0.1908518 0.1908518), wk = 0.0029412 k( 330) = ( 0.6722679 0.2055327 0.2055327), wk = 0.0029412 k( 331) = ( 0.6845728 0.2202136 0.2202136), wk = 0.0029412 k( 332) = ( 0.6968777 0.2348945 0.2348945), wk = 0.0029412 k( 333) = ( 0.7091825 0.2495754 0.2495754), wk = 0.0029412 k( 334) = ( 0.7214873 0.2642563 0.2642563), wk = 0.0029412 k( 335) = ( 0.7337922 0.2789372 0.2789372), wk = 0.0029412 k( 336) = ( 0.7460971 0.2936181 0.2936181), wk = 0.0029412 k( 337) = ( 0.7584019 0.3082991 0.3082990), wk = 0.0029412 k( 338) = ( 0.7707068 0.3229800 0.3229800), wk = 0.0029412 k( 339) = ( 0.7830116 0.3376609 0.3376609), wk = 0.0029412 k( 340) = ( 0.7953165 0.3523418 0.3523418), wk = 0.0029412 Dense grid: 39123 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 16549 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 116, 32) NL pseudopotentials 0.07 Mb ( 58, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1086) G-vector shells 0.01 Mb ( 893) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 116, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./CaCN2.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.7 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.2 secs Computing kpt #: 12 total cpu time spent up to now is 6.4 secs Computing kpt #: 13 total cpu time spent up to now is 6.7 secs Computing kpt #: 14 total cpu time spent up to now is 6.9 secs Computing kpt #: 15 total cpu time spent up to now is 7.2 secs Computing kpt #: 16 total cpu time spent up to now is 7.4 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 7.9 secs Computing kpt #: 19 total cpu time spent up to now is 8.2 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 8.7 secs Computing kpt #: 22 total cpu time spent up to now is 9.0 secs Computing kpt #: 23 total cpu time spent up to now is 9.2 secs Computing kpt #: 24 total cpu time spent up to now is 9.5 secs Computing kpt #: 25 total cpu time spent up to now is 9.7 secs Computing kpt #: 26 total cpu time spent up to now is 10.0 secs Computing kpt #: 27 total cpu time spent up to now is 10.2 secs Computing kpt #: 28 total cpu time spent up to now is 10.5 secs Computing kpt #: 29 total cpu time spent up to now is 10.7 secs Computing kpt #: 30 total cpu time spent up to now is 11.0 secs Computing kpt #: 31 total cpu time spent up to now is 11.2 secs Computing kpt #: 32 total cpu time spent up to now is 11.5 secs Computing kpt #: 33 total cpu time spent up to now is 11.7 secs Computing kpt #: 34 total cpu time spent up to now is 11.9 secs Computing kpt #: 35 total cpu time spent up to now is 12.2 secs Computing kpt #: 36 total cpu time spent up to now is 12.4 secs Computing kpt #: 37 total cpu time spent up to now is 12.7 secs Computing kpt #: 38 total cpu time spent up to now is 12.9 secs Computing kpt #: 39 total cpu time spent up to now is 13.2 secs Computing kpt #: 40 total cpu time spent up to now is 13.4 secs Computing kpt #: 41 total cpu time spent up to now is 13.7 secs Computing kpt #: 42 total cpu time spent up to now is 13.9 secs Computing kpt #: 43 total cpu time spent up to now is 14.1 secs Computing kpt #: 44 total cpu time spent up to now is 14.4 secs Computing kpt #: 45 total cpu time spent up to now is 14.6 secs Computing kpt #: 46 total cpu time spent up to now is 14.8 secs Computing kpt #: 47 total cpu time spent up to now is 15.1 secs Computing kpt #: 48 total cpu time spent up to now is 15.3 secs Computing kpt #: 49 total cpu time spent up to now is 15.5 secs Computing kpt #: 50 total cpu time spent up to now is 15.8 secs Computing kpt #: 51 total cpu time spent up to now is 16.0 secs Computing kpt #: 52 total cpu time spent up to now is 16.3 secs Computing kpt #: 53 total cpu time spent up to now is 16.5 secs Computing kpt #: 54 total cpu time spent up to now is 16.7 secs Computing kpt #: 55 total cpu time spent up to now is 17.0 secs Computing kpt #: 56 total cpu time spent up to now is 17.2 secs Computing kpt #: 57 total cpu time spent up to now is 17.4 secs Computing kpt #: 58 total cpu time spent up to now is 17.7 secs Computing kpt #: 59 total cpu time spent up to now is 17.9 secs Computing kpt #: 60 total cpu time spent up to now is 18.1 secs Computing kpt #: 61 total cpu time spent up to now is 18.4 secs Computing kpt #: 62 total cpu time spent up to now is 18.6 secs Computing kpt #: 63 total cpu time spent up to now is 18.9 secs Computing kpt #: 64 total cpu time spent up to now is 19.1 secs Computing kpt #: 65 total cpu time spent up to now is 19.3 secs Computing kpt #: 66 total cpu time spent up to now is 19.6 secs Computing kpt #: 67 total cpu time spent up to now is 19.8 secs Computing kpt #: 68 total cpu time spent up to now is 20.0 secs Computing kpt #: 69 total cpu time spent up to now is 20.3 secs Computing kpt #: 70 total cpu time spent up to now is 20.5 secs Computing kpt #: 71 total cpu time spent up to now is 20.8 secs Computing kpt #: 72 total cpu time spent up to now is 21.0 secs Computing kpt #: 73 total cpu time spent up to now is 21.2 secs Computing kpt #: 74 total cpu time spent up to now is 21.5 secs Computing kpt #: 75 total cpu time spent up to now is 21.7 secs Computing kpt #: 76 total cpu time spent up to now is 22.0 secs Computing kpt #: 77 total cpu time spent up to now is 22.2 secs Computing kpt #: 78 total cpu time spent up to now is 22.4 secs Computing kpt #: 79 total cpu time spent up to now is 22.7 secs Computing kpt #: 80 total cpu time spent up to now is 22.9 secs Computing kpt #: 81 total cpu time spent up to now is 23.2 secs Computing kpt #: 82 total cpu time spent up to now is 23.4 secs Computing kpt #: 83 total cpu time spent up to now is 23.7 secs Computing kpt #: 84 total cpu time spent up to now is 23.9 secs Computing kpt #: 85 total cpu time spent up to now is 24.2 secs Computing kpt #: 86 total cpu time spent up to now is 24.5 secs Computing kpt #: 87 total cpu time spent up to now is 24.7 secs Computing kpt #: 88 total cpu time spent up to now is 25.0 secs Computing kpt #: 89 total cpu time spent up to now is 25.2 secs Computing kpt #: 90 total cpu time spent up to now is 25.5 secs Computing kpt #: 91 total cpu time spent up to now is 25.8 secs Computing kpt #: 92 total cpu time spent up to now is 26.0 secs Computing kpt #: 93 total cpu time spent up to now is 26.3 secs Computing kpt #: 94 total cpu time spent up to now is 26.5 secs Computing kpt #: 95 total cpu time spent up to now is 26.8 secs Computing kpt #: 96 total cpu time spent up to now is 27.1 secs Computing kpt #: 97 total cpu time spent up to now is 27.3 secs Computing kpt #: 98 total cpu time spent up to now is 27.6 secs Computing kpt #: 99 total cpu time spent up to now is 27.9 secs Computing kpt #: 100 total cpu time spent up to now is 28.3 secs Computing kpt #: 101 total cpu time spent up to now is 28.6 secs Computing kpt #: 102 total cpu time spent up to now is 28.9 secs Computing kpt #: 103 total cpu time spent up to now is 29.1 secs Computing kpt #: 104 total cpu time spent up to now is 29.4 secs Computing kpt #: 105 total cpu time spent up to now is 29.7 secs Computing kpt #: 106 total cpu time spent up to now is 29.9 secs Computing kpt #: 107 total cpu time spent up to now is 30.2 secs Computing kpt #: 108 total cpu time spent up to now is 30.5 secs Computing kpt #: 109 total cpu time spent up to now is 30.7 secs Computing kpt #: 110 total cpu time spent up to now is 31.0 secs Computing kpt #: 111 total cpu time spent up to now is 31.3 secs Computing kpt #: 112 total cpu time spent up to now is 31.6 secs Computing kpt #: 113 total cpu time spent up to now is 31.9 secs Computing kpt #: 114 total cpu time spent up to now is 32.2 secs Computing kpt #: 115 total cpu time spent up to now is 32.4 secs Computing kpt #: 116 total cpu time spent up to now is 32.7 secs Computing kpt #: 117 total cpu time spent up to now is 33.0 secs Computing kpt #: 118 total cpu time spent up to now is 33.3 secs Computing kpt #: 119 total cpu time spent up to now is 33.6 secs Computing kpt #: 120 total cpu time spent up to now is 33.8 secs Computing kpt #: 121 total cpu time spent up to now is 34.1 secs Computing kpt #: 122 total cpu time spent up to now is 34.4 secs Computing kpt #: 123 total cpu time spent up to now is 34.7 secs Computing kpt #: 124 total cpu time spent up to now is 34.9 secs Computing kpt #: 125 total cpu time spent up to now is 35.2 secs Computing kpt #: 126 total cpu time spent up to now is 35.4 secs Computing kpt #: 127 total cpu time spent up to now is 35.7 secs Computing kpt #: 128 total cpu time spent up to now is 36.0 secs Computing kpt #: 129 total cpu time spent up to now is 36.2 secs Computing kpt #: 130 total cpu time spent up to now is 36.5 secs Computing kpt #: 131 total cpu time spent up to now is 36.7 secs Computing kpt #: 132 total cpu time spent up to now is 37.0 secs Computing kpt #: 133 total cpu time spent up to now is 37.2 secs Computing kpt #: 134 total cpu time spent up to now is 37.5 secs Computing kpt #: 135 total cpu time spent up to now is 37.7 secs Computing kpt #: 136 total cpu time spent up to now is 37.9 secs Computing kpt #: 137 total cpu time spent up to now is 38.2 secs Computing kpt #: 138 total cpu time spent up to now is 38.4 secs Computing kpt #: 139 total cpu time spent up to now is 38.7 secs Computing kpt #: 140 total cpu time spent up to now is 38.9 secs Computing kpt #: 141 total cpu time spent up to now is 39.2 secs Computing kpt #: 142 total cpu time spent up to now is 39.4 secs Computing kpt #: 143 total cpu time spent up to now is 39.6 secs Computing kpt #: 144 total cpu time spent up to now is 39.9 secs Computing kpt #: 145 total cpu time spent up to now is 40.1 secs Computing kpt #: 146 total cpu time spent up to now is 40.4 secs Computing kpt #: 147 total cpu time spent up to now is 40.6 secs Computing kpt #: 148 total cpu time spent up to now is 40.8 secs Computing kpt #: 149 total cpu time spent up to now is 41.1 secs Computing kpt #: 150 total cpu time spent up to now is 41.3 secs Computing kpt #: 151 total cpu time spent up to now is 41.6 secs Computing kpt #: 152 total cpu time spent up to now is 41.8 secs Computing kpt #: 153 total cpu time spent up to now is 42.0 secs Computing kpt #: 154 total cpu time spent up to now is 42.3 secs Computing kpt #: 155 total cpu time spent up to now is 42.5 secs Computing kpt #: 156 total cpu time spent up to now is 42.7 secs Computing kpt #: 157 total cpu time spent up to now is 43.0 secs Computing kpt #: 158 total cpu time spent up to now is 43.2 secs Computing kpt #: 159 total cpu time spent up to now is 43.5 secs Computing kpt #: 160 total cpu time spent up to now is 43.7 secs Computing kpt #: 161 total cpu time spent up to now is 43.9 secs Computing kpt #: 162 total cpu time spent up to now is 44.2 secs Computing kpt #: 163 total cpu time spent up to now is 44.4 secs Computing kpt #: 164 total cpu time spent up to now is 44.7 secs Computing kpt #: 165 total cpu time spent up to now is 44.9 secs Computing kpt #: 166 total cpu time spent up to now is 45.1 secs Computing kpt #: 167 total cpu time spent up to now is 45.4 secs Computing kpt #: 168 total cpu time spent up to now is 45.6 secs Computing kpt #: 169 total cpu time spent up to now is 45.8 secs Computing kpt #: 170 total cpu time spent up to now is 46.1 secs Computing kpt #: 171 total cpu time spent up to now is 46.3 secs Computing kpt #: 172 total cpu time spent up to now is 46.5 secs Computing kpt #: 173 total cpu time spent up to now is 46.7 secs Computing kpt #: 174 total cpu time spent up to now is 46.9 secs Computing kpt #: 175 total cpu time spent up to now is 47.1 secs Computing kpt #: 176 total cpu time spent up to now is 47.4 secs Computing kpt #: 177 total cpu time spent up to now is 47.6 secs Computing kpt #: 178 total cpu time spent up to now is 47.8 secs Computing kpt #: 179 total cpu time spent up to now is 48.1 secs Computing kpt #: 180 total cpu time spent up to now is 48.3 secs Computing kpt #: 181 total cpu time spent up to now is 48.6 secs Computing kpt #: 182 total cpu time spent up to now is 48.8 secs Computing kpt #: 183 total cpu time spent up to now is 49.1 secs Computing kpt #: 184 total cpu time spent up to now is 49.3 secs Computing kpt #: 185 total cpu time spent up to now is 49.6 secs Computing kpt #: 186 total cpu time spent up to now is 49.8 secs Computing kpt #: 187 total cpu time spent up to now is 50.1 secs Computing kpt #: 188 total cpu time spent up to now is 50.3 secs Computing kpt #: 189 total cpu time spent up to now is 50.6 secs Computing kpt #: 190 total cpu time spent up to now is 50.8 secs Computing kpt #: 191 total cpu time spent up to now is 51.1 secs Computing kpt #: 192 total cpu time spent up to now is 51.4 secs Computing kpt #: 193 total cpu time spent up to now is 51.6 secs Computing kpt #: 194 total cpu time spent up to now is 51.9 secs Computing kpt #: 195 total cpu time spent up to now is 52.2 secs Computing kpt #: 196 total cpu time spent up to now is 52.4 secs Computing kpt #: 197 total cpu time spent up to now is 52.7 secs Computing kpt #: 198 total cpu time spent up to now is 53.0 secs Computing kpt #: 199 total cpu time spent up to now is 53.3 secs Computing kpt #: 200 total cpu time spent up to now is 53.5 secs Computing kpt #: 201 total cpu time spent up to now is 53.8 secs Computing kpt #: 202 total cpu time spent up to now is 54.0 secs Computing kpt #: 203 total cpu time spent up to now is 54.3 secs Computing kpt #: 204 total cpu time spent up to now is 54.5 secs Computing kpt #: 205 total cpu time spent up to now is 54.7 secs Computing kpt #: 206 total cpu time spent up to now is 55.0 secs Computing kpt #: 207 total cpu time spent up to now is 55.2 secs Computing kpt #: 208 total cpu time spent up to now is 55.5 secs Computing kpt #: 209 total cpu time spent up to now is 55.7 secs Computing kpt #: 210 total cpu time spent up to now is 55.9 secs Computing kpt #: 211 total cpu time spent up to now is 56.2 secs Computing kpt #: 212 total cpu time spent up to now is 56.4 secs Computing kpt #: 213 total cpu time spent up to now is 56.7 secs Computing kpt #: 214 total cpu time spent up to now is 56.9 secs Computing kpt #: 215 total cpu time spent up to now is 57.1 secs Computing kpt #: 216 total cpu time spent up to now is 57.4 secs Computing kpt #: 217 total cpu time spent up to now is 57.6 secs Computing kpt #: 218 total cpu time spent up to now is 57.8 secs Computing kpt #: 219 total cpu time spent up to now is 58.1 secs Computing kpt #: 220 total cpu time spent up to now is 58.3 secs Computing kpt #: 221 total cpu time spent up to now is 58.6 secs Computing kpt #: 222 total cpu time spent up to now is 58.8 secs Computing kpt #: 223 total cpu time spent up to now is 59.0 secs Computing kpt #: 224 total cpu time spent up to now is 59.3 secs Computing kpt #: 225 total cpu time spent up to now is 59.5 secs Computing kpt #: 226 total cpu time spent up to now is 59.8 secs Computing kpt #: 227 total cpu time spent up to now is 60.0 secs Computing kpt #: 228 total cpu time spent up to now is 60.2 secs Computing kpt #: 229 total cpu time spent up to now is 60.5 secs Computing kpt #: 230 total cpu time spent up to now is 60.7 secs Computing kpt #: 231 total cpu time spent up to now is 61.0 secs Computing kpt #: 232 total cpu time spent up to now is 61.2 secs Computing kpt #: 233 total cpu time spent up to now is 61.5 secs Computing kpt #: 234 total cpu time spent up to now is 61.7 secs Computing kpt #: 235 total cpu time spent up to now is 62.0 secs Computing kpt #: 236 total cpu time spent up to now is 62.2 secs Computing kpt #: 237 total cpu time spent up to now is 62.5 secs Computing kpt #: 238 total cpu time spent up to now is 62.9 secs Computing kpt #: 239 total cpu time spent up to now is 63.1 secs Computing kpt #: 240 total cpu time spent up to now is 63.4 secs Computing kpt #: 241 total cpu time spent up to now is 63.7 secs Computing kpt #: 242 total cpu time spent up to now is 63.9 secs Computing kpt #: 243 total cpu time spent up to now is 64.2 secs Computing kpt #: 244 total cpu time spent up to now is 64.5 secs Computing kpt #: 245 total cpu time spent up to now is 64.7 secs Computing kpt #: 246 total cpu time spent up to now is 65.0 secs Computing kpt #: 247 total cpu time spent up to now is 65.3 secs Computing kpt #: 248 total cpu time spent up to now is 65.5 secs Computing kpt #: 249 total cpu time spent up to now is 65.8 secs Computing kpt #: 250 total cpu time spent up to now is 66.1 secs Computing kpt #: 251 total cpu time spent up to now is 66.4 secs Computing kpt #: 252 total cpu time spent up to now is 66.7 secs Computing kpt #: 253 total cpu time spent up to now is 67.1 secs Computing kpt #: 254 total cpu time spent up to now is 67.5 secs Computing kpt #: 255 total cpu time spent up to now is 67.8 secs Computing kpt #: 256 total cpu time spent up to now is 68.1 secs Computing kpt #: 257 total cpu time spent up to now is 68.5 secs Computing kpt #: 258 total cpu time spent up to now is 68.8 secs Computing kpt #: 259 total cpu time spent up to now is 69.1 secs Computing kpt #: 260 total cpu time spent up to now is 69.4 secs Computing kpt #: 261 total cpu time spent up to now is 69.6 secs Computing kpt #: 262 total cpu time spent up to now is 69.9 secs Computing kpt #: 263 total cpu time spent up to now is 70.1 secs Computing kpt #: 264 total cpu time spent up to now is 70.4 secs Computing kpt #: 265 total cpu time spent up to now is 70.7 secs Computing kpt #: 266 total cpu time spent up to now is 70.9 secs Computing kpt #: 267 total cpu time spent up to now is 71.2 secs Computing kpt #: 268 total cpu time spent up to now is 71.5 secs Computing kpt #: 269 total cpu time spent up to now is 71.7 secs Computing kpt #: 270 total cpu time spent up to now is 72.0 secs Computing kpt #: 271 total cpu time spent up to now is 72.2 secs Computing kpt #: 272 total cpu time spent up to now is 72.5 secs Computing kpt #: 273 total cpu time spent up to now is 72.8 secs Computing kpt #: 274 total cpu time spent up to now is 73.0 secs Computing kpt #: 275 total cpu time spent up to now is 73.3 secs Computing kpt #: 276 total cpu time spent up to now is 73.5 secs Computing kpt #: 277 total cpu time spent up to now is 73.8 secs Computing kpt #: 278 total cpu time spent up to now is 74.1 secs Computing kpt #: 279 total cpu time spent up to now is 74.3 secs Computing kpt #: 280 total cpu time spent up to now is 74.6 secs Computing kpt #: 281 total cpu time spent up to now is 74.9 secs Computing kpt #: 282 total cpu time spent up to now is 75.2 secs Computing kpt #: 283 total cpu time spent up to now is 75.5 secs Computing kpt #: 284 total cpu time spent up to now is 75.8 secs Computing kpt #: 285 total cpu time spent up to now is 76.1 secs Computing kpt #: 286 total cpu time spent up to now is 76.4 secs Computing kpt #: 287 total cpu time spent up to now is 76.7 secs Computing kpt #: 288 total cpu time spent up to now is 77.0 secs Computing kpt #: 289 total cpu time spent up to now is 77.3 secs Computing kpt #: 290 total cpu time spent up to now is 77.7 secs Computing kpt #: 291 total cpu time spent up to now is 78.0 secs Computing kpt #: 292 total cpu time spent up to now is 78.3 secs Computing kpt #: 293 total cpu time spent up to now is 78.5 secs Computing kpt #: 294 total cpu time spent up to now is 78.8 secs Computing kpt #: 295 total cpu time spent up to now is 79.1 secs Computing kpt #: 296 total cpu time spent up to now is 79.4 secs Computing kpt #: 297 total cpu time spent up to now is 79.6 secs Computing kpt #: 298 total cpu time spent up to now is 79.9 secs Computing kpt #: 299 total cpu time spent up to now is 80.2 secs Computing kpt #: 300 total cpu time spent up to now is 80.5 secs Computing kpt #: 301 total cpu time spent up to now is 80.7 secs Computing kpt #: 302 total cpu time spent up to now is 81.0 secs Computing kpt #: 303 total cpu time spent up to now is 81.3 secs Computing kpt #: 304 total cpu time spent up to now is 81.5 secs Computing kpt #: 305 total cpu time spent up to now is 81.8 secs Computing kpt #: 306 total cpu time spent up to now is 82.1 secs Computing kpt #: 307 total cpu time spent up to now is 82.3 secs Computing kpt #: 308 total cpu time spent up to now is 82.6 secs Computing kpt #: 309 total cpu time spent up to now is 82.8 secs Computing kpt #: 310 total cpu time spent up to now is 83.1 secs Computing kpt #: 311 total cpu time spent up to now is 83.3 secs Computing kpt #: 312 total cpu time spent up to now is 83.6 secs Computing kpt #: 313 total cpu time spent up to now is 83.8 secs Computing kpt #: 314 total cpu time spent up to now is 84.1 secs Computing kpt #: 315 total cpu time spent up to now is 84.3 secs Computing kpt #: 316 total cpu time spent up to now is 84.5 secs Computing kpt #: 317 total cpu time spent up to now is 84.8 secs Computing kpt #: 318 total cpu time spent up to now is 85.0 secs Computing kpt #: 319 total cpu time spent up to now is 85.3 secs Computing kpt #: 320 total cpu time spent up to now is 85.5 secs Computing kpt #: 321 total cpu time spent up to now is 85.7 secs Computing kpt #: 322 total cpu time spent up to now is 86.0 secs Computing kpt #: 323 total cpu time spent up to now is 86.2 secs Computing kpt #: 324 total cpu time spent up to now is 86.5 secs Computing kpt #: 325 total cpu time spent up to now is 86.7 secs Computing kpt #: 326 total cpu time spent up to now is 86.9 secs Computing kpt #: 327 total cpu time spent up to now is 87.2 secs Computing kpt #: 328 total cpu time spent up to now is 87.4 secs Computing kpt #: 329 total cpu time spent up to now is 87.6 secs Computing kpt #: 330 total cpu time spent up to now is 87.9 secs Computing kpt #: 331 total cpu time spent up to now is 88.1 secs Computing kpt #: 332 total cpu time spent up to now is 88.4 secs Computing kpt #: 333 total cpu time spent up to now is 88.6 secs Computing kpt #: 334 total cpu time spent up to now is 88.9 secs Computing kpt #: 335 total cpu time spent up to now is 89.1 secs Computing kpt #: 336 total cpu time spent up to now is 89.4 secs Computing kpt #: 337 total cpu time spent up to now is 89.6 secs Computing kpt #: 338 total cpu time spent up to now is 89.9 secs Computing kpt #: 339 total cpu time spent up to now is 90.2 secs Computing kpt #: 340 total cpu time spent up to now is 90.4 secs ethr = 4.17E-08, avg # of iterations = 17.5 total cpu time spent up to now is 90.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2047 PWs) bands (ev): -32.9293 -32.9293 -14.3344 -14.3344 -13.9875 -13.9875 -13.8929 -13.8929 -9.8179 -9.8179 -6.8993 -6.8993 -3.3830 -3.3830 1.8417 1.8417 1.8418 1.8418 1.8497 1.8497 4.1527 4.1527 4.1695 4.1695 6.3097 6.3097 7.8650 7.8650 7.8858 7.8858 10.2268 10.2268 k = 0.0102-0.0106-0.0068 ( 2051 PWs) bands (ev): -32.9293 -32.9293 -14.3346 -14.3346 -13.9878 -13.9878 -13.8935 -13.8935 -9.8164 -9.8164 -6.9003 -6.9003 -3.3823 -3.3823 1.7863 1.7863 1.8467 1.8467 1.9031 1.9031 4.1505 4.1505 4.1675 4.1675 6.3118 6.3118 7.8634 7.8634 7.8842 7.8842 10.2292 10.2292 k = 0.0204-0.0213-0.0136 ( 2053 PWs) bands (ev): -32.9292 -32.9292 -14.3351 -14.3351 -13.9886 -13.9886 -13.8950 -13.8950 -9.8117 -9.8117 -6.9035 -6.9035 -3.3802 -3.3802 1.7312 1.7312 1.8496 1.8496 1.9642 1.9642 4.1426 4.1426 4.1629 4.1629 6.3182 6.3182 7.8580 7.8580 7.8803 7.8803 10.2362 10.2362 k = 0.0306-0.0319-0.0204 ( 2058 PWs) bands (ev): -32.9290 -32.9290 -14.3359 -14.3359 -13.9899 -13.9899 -13.8975 -13.8975 -9.8040 -9.8040 -6.9087 -6.9087 -3.3766 -3.3766 1.6780 1.6780 1.8545 1.8545 2.0273 2.0273 4.1271 4.1271 4.1579 4.1579 6.3285 6.3285 7.8476 7.8476 7.8753 7.8753 10.2478 10.2478 k = 0.0408-0.0425-0.0272 ( 2066 PWs) bands (ev): -32.9288 -32.9288 -14.3371 -14.3371 -13.9918 -13.9918 -13.9010 -13.9010 -9.7932 -9.7932 -6.9159 -6.9159 -3.3717 -3.3717 1.6268 1.6268 1.8613 1.8613 2.0924 2.0924 4.1042 4.1042 4.1525 4.1525 6.3425 6.3425 7.8315 7.8315 7.8700 7.8700 10.2639 10.2639 k = 0.0510-0.0531-0.0340 ( 2068 PWs) bands (ev): -32.9286 -32.9286 -14.3386 -14.3386 -13.9944 -13.9944 -13.9051 -13.9051 -9.7794 -9.7794 -6.9252 -6.9252 -3.3654 -3.3654 1.5776 1.5776 1.8699 1.8699 2.1592 2.1592 4.0750 4.0750 4.1464 4.1464 6.3598 6.3598 7.8101 7.8101 7.8644 7.8644 10.2843 10.2843 k = 0.0612-0.0638-0.0408 ( 2069 PWs) bands (ev): -32.9282 -32.9282 -14.3405 -14.3405 -13.9976 -13.9976 -13.9098 -13.9098 -9.7628 -9.7628 -6.9364 -6.9364 -3.3577 -3.3577 1.5302 1.5302 1.8805 1.8805 2.2278 2.2278 4.0401 4.0401 4.1393 4.1393 6.3798 6.3798 7.7837 7.7837 7.8581 7.8581 10.3090 10.3090 k = 0.0714-0.0744-0.0476 ( 2071 PWs) bands (ev): -32.9278 -32.9278 -14.3428 -14.3428 -14.0016 -14.0016 -13.9150 -13.9150 -9.7433 -9.7433 -6.9495 -6.9495 -3.3487 -3.3487 1.4847 1.4847 1.8930 1.8930 2.2980 2.2980 4.0004 4.0004 4.1311 4.1311 6.4020 6.4020 7.7529 7.7529 7.8511 7.8511 10.3376 10.3376 k = 0.0816-0.0850-0.0544 ( 2069 PWs) bands (ev): -32.9274 -32.9274 -14.3456 -14.3456 -14.0064 -14.0064 -13.9203 -13.9203 -9.7211 -9.7211 -6.9644 -6.9644 -3.3383 -3.3383 1.4409 1.4409 1.9073 1.9073 2.3696 2.3696 3.9566 3.9566 4.1219 4.1219 6.4259 6.4259 7.7180 7.7180 7.8431 7.8431 10.3699 10.3699 k = 0.0918-0.0957-0.0612 ( 2072 PWs) bands (ev): -32.9269 -32.9269 -14.3490 -14.3490 -14.0121 -14.0121 -13.9257 -13.9257 -9.6963 -9.6963 -6.9810 -6.9810 -3.3267 -3.3267 1.3988 1.3988 1.9234 1.9234 2.4426 2.4426 3.9094 3.9094 4.1116 4.1116 6.4509 6.4509 7.6795 7.6795 7.8343 7.8343 10.4058 10.4058 k = 0.1020-0.1063-0.0680 ( 2076 PWs) bands (ev): -32.9264 -32.9264 -14.3529 -14.3529 -14.0188 -14.0188 -13.9309 -13.9309 -9.6691 -9.6691 -6.9993 -6.9993 -3.3139 -3.3139 1.3583 1.3583 1.9413 1.9413 2.5166 2.5166 3.8595 3.8595 4.1003 4.1003 6.4765 6.4765 7.6376 7.6376 7.8245 7.8245 10.4449 10.4449 k = 0.1122-0.1169-0.0748 ( 2075 PWs) bands (ev): -32.9257 -32.9257 -14.3575 -14.3575 -14.0262 -14.0262 -13.9358 -13.9358 -9.6395 -9.6395 -7.0192 -7.0192 -3.2998 -3.2998 1.3193 1.3193 1.9609 1.9609 2.5915 2.5915 3.8077 3.8077 4.0881 4.0881 6.5024 6.5024 7.5927 7.5927 7.8138 7.8138 10.4871 10.4871 k = 0.1224-0.1276-0.0816 ( 2079 PWs) bands (ev): -32.9251 -32.9251 -14.3627 -14.3627 -14.0345 -14.0345 -13.9404 -13.9404 -9.6077 -9.6077 -7.0405 -7.0405 -3.2846 -3.2846 1.2817 1.2817 1.9822 1.9822 2.6669 2.6669 3.7547 3.7547 4.0749 4.0749 6.5279 6.5279 7.5453 7.5453 7.8022 7.8022 10.5321 10.5321 k = 0.1327-0.1382-0.0884 ( 2075 PWs) bands (ev): -32.9244 -32.9244 -14.3687 -14.3687 -14.0434 -14.0434 -13.9446 -13.9446 -9.5738 -9.5738 -7.0632 -7.0632 -3.2683 -3.2683 1.2453 1.2453 2.0052 2.0052 2.7424 2.7424 3.7012 3.7012 4.0608 4.0608 6.5527 6.5527 7.4956 7.4956 7.7897 7.7897 10.5797 10.5797 k = 0.1429-0.1488-0.0952 ( 2075 PWs) bands (ev): -32.9237 -32.9237 -14.3756 -14.3756 -14.0528 -14.0528 -13.9484 -13.9484 -9.5381 -9.5381 -7.0871 -7.0871 -3.2508 -3.2508 1.2100 1.2100 2.0297 2.0297 2.8173 2.8173 3.6484 3.6484 4.0459 4.0459 6.5765 6.5765 7.4441 7.4441 7.7763 7.7763 10.6295 10.6295 k = 0.1531-0.1594-0.1020 ( 2076 PWs) bands (ev): -32.9229 -32.9229 -14.3834 -14.3834 -14.0623 -14.0623 -13.9519 -13.9519 -9.5006 -9.5006 -7.1121 -7.1121 -3.2324 -3.2324 1.1757 1.1757 2.0557 2.0557 2.8908 2.8908 3.5973 3.5973 4.0303 4.0303 6.5987 6.5987 7.3912 7.3912 7.7620 7.7620 10.6813 10.6813 k = 0.1633-0.1701-0.1088 ( 2068 PWs) bands (ev): -32.9221 -32.9221 -14.3920 -14.3920 -14.0719 -14.0719 -13.9550 -13.9550 -9.4615 -9.4615 -7.1382 -7.1382 -3.2130 -3.2130 1.1423 1.1423 2.0833 2.0833 2.9614 2.9614 3.5498 3.5498 4.0139 4.0139 6.6191 6.6191 7.3376 7.3376 7.7469 7.7469 10.7348 10.7348 k = 0.1735-0.1807-0.1156 ( 2067 PWs) bands (ev): -32.9212 -32.9212 -14.4016 -14.4016 -14.0814 -14.0814 -13.9579 -13.9579 -9.4210 -9.4210 -7.1652 -7.1652 -3.1927 -3.1927 1.1094 1.1094 2.1122 2.1122 3.0262 3.0262 3.5087 3.5087 3.9969 3.9969 6.6372 6.6372 7.2837 7.2837 7.7310 7.7310 10.7896 10.7896 k = 0.1837-0.1913-0.1224 ( 2067 PWs) bands (ev): -32.9204 -32.9204 -14.4123 -14.4123 -14.0905 -14.0905 -13.9606 -13.9606 -9.3792 -9.3792 -7.1931 -7.1931 -3.1715 -3.1715 1.0772 1.0772 2.1424 2.1424 3.0807 3.0807 3.4789 3.4789 3.9792 3.9792 6.6522 6.6522 7.2304 7.2304 7.7144 7.7144 10.8453 10.8453 k = 0.1939-0.2020-0.1292 ( 2065 PWs) bands (ev): -32.9195 -32.9195 -14.4238 -14.4238 -14.0993 -14.0993 -13.9630 -13.9630 -9.3363 -9.3363 -7.2216 -7.2216 -3.1496 -3.1496 1.0453 1.0453 2.1739 2.1739 3.1173 3.1173 3.4681 3.4681 3.9610 3.9610 6.6635 6.6635 7.1787 7.1787 7.6970 7.6970 10.9014 10.9014 k = 0.2041-0.2126-0.1360 ( 2066 PWs) bands (ev): -32.9185 -32.9185 -14.4363 -14.4363 -14.1075 -14.1075 -13.9653 -13.9653 -9.2924 -9.2924 -7.2507 -7.2507 -3.1269 -3.1269 1.0137 1.0137 2.2065 2.2065 3.1295 3.1295 3.4828 3.4828 3.9424 3.9424 6.6699 6.6699 7.1300 7.1300 7.6789 7.6789 10.9570 10.9570 k = 0.2143-0.2232-0.1428 ( 2064 PWs) bands (ev): -32.9176 -32.9176 -14.4497 -14.4497 -14.1152 -14.1152 -13.9673 -13.9673 -9.2478 -9.2478 -7.2803 -7.2803 -3.1035 -3.1035 0.9822 0.9822 2.2403 2.2403 3.1189 3.1189 3.5214 3.5214 3.9233 3.9233 6.6700 6.6700 7.0859 7.0859 7.6603 7.6603 11.0107 11.0107 k = 0.2245-0.2339-0.1496 ( 2064 PWs) bands (ev): -32.9167 -32.9167 -14.4638 -14.4638 -14.1223 -14.1223 -13.9693 -13.9693 -9.2025 -9.2025 -7.3103 -7.3103 -3.0796 -3.0796 0.9508 0.9508 2.2750 2.2750 3.0939 3.0939 3.5757 3.5757 3.9038 3.9038 6.6622 6.6622 7.0484 7.0484 7.6410 7.6410 11.0598 11.0598 k = 0.2347-0.2445-0.1564 ( 2062 PWs) bands (ev): -32.9157 -32.9157 -14.4786 -14.4786 -14.1287 -14.1287 -13.9711 -13.9711 -9.1567 -9.1567 -7.3406 -7.3406 -3.0551 -3.0551 0.9192 0.9192 2.3107 2.3107 3.0618 3.0618 3.6383 3.6383 3.8840 3.8840 6.6448 6.6448 7.0194 7.0194 7.6212 7.6212 11.1001 11.1001 k = 0.2449-0.2551-0.1632 ( 2066 PWs) bands (ev): -32.9147 -32.9147 -14.4940 -14.4940 -14.1346 -14.1346 -13.9728 -13.9728 -9.1106 -9.1106 -7.3711 -7.3711 -3.0301 -3.0301 0.8875 0.8875 2.3471 2.3471 3.0268 3.0268 3.7046 3.7046 3.8639 3.8639 6.6176 6.6176 6.9996 6.9996 7.6010 7.6010 11.1267 11.1267 k = 0.2551-0.2657-0.1700 ( 2067 PWs) bands (ev): -32.9138 -32.9138 -14.5097 -14.5097 -14.1399 -14.1399 -13.9743 -13.9743 -9.0642 -9.0642 -7.4017 -7.4017 -3.0048 -3.0048 0.8556 0.8556 2.3843 2.3843 2.9915 2.9915 3.7723 3.7723 3.8436 3.8436 6.5813 6.5813 6.9884 6.9884 7.5804 7.5804 11.1397 11.1397 k = 0.2653-0.2764-0.1768 ( 2068 PWs) bands (ev): -32.9128 -32.9128 -14.5258 -14.5258 -14.1447 -14.1447 -13.9757 -13.9757 -9.0178 -9.0178 -7.4324 -7.4324 -2.9793 -2.9793 0.8234 0.8234 2.4221 2.4221 2.9572 2.9572 3.8227 3.8227 3.8404 3.8404 6.5379 6.5379 6.9844 6.9844 7.5594 7.5594 11.1437 11.1437 k = 0.2755-0.2870-0.1836 ( 2068 PWs) bands (ev): -32.9118 -32.9118 -14.5421 -14.5421 -14.1491 -14.1491 -13.9770 -13.9770 -8.9715 -8.9715 -7.4630 -7.4630 -2.9535 -2.9535 0.7910 0.7910 2.4605 2.4605 2.9244 2.9244 3.8022 3.8022 3.9068 3.9068 6.4894 6.4894 6.9858 6.9858 7.5383 7.5383 11.1430 11.1430 k = 0.2857-0.2976-0.1904 ( 2069 PWs) bands (ev): -32.9109 -32.9109 -14.5584 -14.5584 -14.1530 -14.1530 -13.9782 -13.9782 -8.9254 -8.9254 -7.4935 -7.4935 -2.9276 -2.9276 0.7583 0.7583 2.4993 2.4993 2.8938 2.8938 3.7814 3.7814 3.9719 3.9719 6.4376 6.4376 6.9910 6.9910 7.5169 7.5169 11.1399 11.1399 k = 0.2959-0.3083-0.1972 ( 2069 PWs) bands (ev): -32.9099 -32.9099 -14.5746 -14.5746 -14.1565 -14.1565 -13.9793 -13.9793 -8.8796 -8.8796 -7.5238 -7.5238 -2.9017 -2.9017 0.7255 0.7255 2.5384 2.5384 2.8656 2.8656 3.7604 3.7604 4.0348 4.0348 6.3839 6.3839 6.9991 6.9991 7.4955 7.4955 11.1357 11.1357 k = 0.3061-0.3189-0.2040 ( 2073 PWs) bands (ev): -32.9090 -32.9090 -14.5907 -14.5907 -14.1597 -14.1597 -13.9803 -13.9803 -8.8342 -8.8342 -7.5539 -7.5539 -2.8759 -2.8759 0.6925 0.6925 2.5776 2.5776 2.8398 2.8398 3.7394 3.7394 4.0953 4.0953 6.3294 6.3294 7.0093 7.0093 7.4742 7.4742 11.1311 11.1311 k = 0.3163-0.3295-0.2108 ( 2073 PWs) bands (ev): -32.9081 -32.9081 -14.6064 -14.6064 -14.1626 -14.1626 -13.9811 -13.9811 -8.7894 -8.7894 -7.5836 -7.5836 -2.8503 -2.8503 0.6596 0.6596 2.6170 2.6170 2.8166 2.8166 3.7182 3.7182 4.1531 4.1531 6.2747 6.2747 7.0212 7.0212 7.4529 7.4529 11.1262 11.1262 k = 0.3265-0.3401-0.2176 ( 2077 PWs) bands (ev): -32.9073 -32.9073 -14.6218 -14.6218 -14.1653 -14.1653 -13.9819 -13.9819 -8.7453 -8.7453 -7.6131 -7.6131 -2.8250 -2.8250 0.6268 0.6268 2.6563 2.6563 2.7958 2.7958 3.6971 3.6971 4.2079 4.2079 6.2205 6.2205 7.0343 7.0343 7.4319 7.4319 11.1215 11.1215 k = 0.3367-0.3508-0.2244 ( 2073 PWs) bands (ev): -32.9064 -32.9064 -14.6367 -14.6367 -14.1676 -14.1676 -13.9826 -13.9826 -8.7020 -8.7020 -7.6422 -7.6422 -2.8002 -2.8002 0.5943 0.5943 2.6955 2.6955 2.7776 2.7776 3.6758 3.6758 4.2597 4.2597 6.1673 6.1673 7.0484 7.0484 7.4112 7.4112 11.1168 11.1168 k = 0.3469-0.3614-0.2312 ( 2074 PWs) bands (ev): -32.9056 -32.9056 -14.6511 -14.6511 -14.1698 -14.1698 -13.9832 -13.9832 -8.6595 -8.6595 -7.6708 -7.6708 -2.7759 -2.7759 0.5623 0.5623 2.7344 2.7344 2.7617 2.7617 3.6546 3.6546 4.3081 4.3081 6.1154 6.1154 7.0633 7.0633 7.3910 7.3910 11.1124 11.1124 k = 0.3571-0.3720-0.2380 ( 2073 PWs) bands (ev): -32.9048 -32.9048 -14.6648 -14.6648 -14.1718 -14.1718 -13.9837 -13.9837 -8.6180 -8.6180 -7.6991 -7.6991 -2.7523 -2.7523 0.5309 0.5309 2.7479 2.7479 2.7731 2.7731 3.6332 3.6332 4.3532 4.3532 6.0651 6.0651 7.0788 7.0788 7.3714 7.3714 11.1083 11.1083 k = 0.3673-0.3827-0.2448 ( 2071 PWs) bands (ev): -32.9041 -32.9041 -14.6778 -14.6778 -14.1735 -14.1735 -13.9841 -13.9841 -8.5776 -8.5776 -7.7269 -7.7269 -2.7295 -2.7295 0.5005 0.5005 2.7362 2.7362 2.8111 2.8111 3.6119 3.6119 4.3949 4.3949 6.0169 6.0169 7.0946 7.0946 7.3524 7.3524 11.1044 11.1044 k = 0.3776-0.3933-0.2516 ( 2073 PWs) bands (ev): -32.9034 -32.9034 -14.6901 -14.6901 -14.1752 -14.1752 -13.9845 -13.9845 -8.5382 -8.5382 -7.7542 -7.7542 -2.7076 -2.7076 0.4711 0.4711 2.7264 2.7264 2.8486 2.8486 3.5905 3.5905 4.4332 4.4332 5.9709 5.9709 7.1107 7.1107 7.3342 7.3342 11.1009 11.1009 k = 0.3878-0.4039-0.2584 ( 2077 PWs) bands (ev): -32.9027 -32.9027 -14.7017 -14.7017 -14.1766 -14.1766 -13.9848 -13.9848 -8.5001 -8.5001 -7.7810 -7.7810 -2.6869 -2.6869 0.4430 0.4430 2.7183 2.7183 2.8853 2.8853 3.5691 3.5691 4.4681 4.4681 5.9274 5.9274 7.1267 7.1267 7.3169 7.3169 11.0976 11.0976 k = 0.3980-0.4146-0.2652 ( 2076 PWs) bands (ev): -32.9021 -32.9021 -14.7123 -14.7123 -14.1780 -14.1780 -13.9850 -13.9850 -8.4633 -8.4633 -7.8073 -7.8073 -2.6673 -2.6673 0.4165 0.4165 2.7117 2.7117 2.9212 2.9212 3.5478 3.5478 4.4996 4.4996 5.8867 5.8867 7.1424 7.1424 7.3007 7.3007 11.0946 11.0946 k = 0.4082-0.4252-0.2720 ( 2074 PWs) bands (ev): -32.9016 -32.9016 -14.7221 -14.7221 -14.1791 -14.1791 -13.9852 -13.9852 -8.4279 -8.4279 -7.8330 -7.8330 -2.6491 -2.6491 0.3917 0.3917 2.7064 2.7064 2.9561 2.9561 3.5264 3.5264 4.5279 4.5279 5.8490 5.8490 7.1577 7.1577 7.2856 7.2856 11.0920 11.0920 k = 0.4184-0.4358-0.2788 ( 2076 PWs) bands (ev): -32.9011 -32.9011 -14.7310 -14.7310 -14.1802 -14.1802 -13.9854 -13.9854 -8.3939 -8.3939 -7.8582 -7.8582 -2.6324 -2.6324 0.3689 0.3689 2.7022 2.7022 2.9899 2.9899 3.5051 3.5051 4.5530 4.5530 5.8145 5.8145 7.1721 7.1721 7.2718 7.2718 11.0896 11.0896 k = 0.4286-0.4464-0.2856 ( 2073 PWs) bands (ev): -32.9006 -32.9006 -14.7388 -14.7388 -14.1811 -14.1811 -13.9855 -13.9855 -8.3617 -8.3617 -7.8825 -7.8825 -2.6173 -2.6173 0.3482 0.3482 2.6990 2.6990 3.0222 3.0222 3.4840 3.4840 4.5750 4.5750 5.7834 5.7834 7.1856 7.1856 7.2593 7.2593 11.0875 11.0875 k = 0.4388-0.4571-0.2924 ( 2075 PWs) bands (ev): -32.9002 -32.9002 -14.7457 -14.7457 -14.1819 -14.1819 -13.9856 -13.9856 -8.3312 -8.3312 -7.9060 -7.9060 -2.6040 -2.6040 0.3299 0.3299 2.6966 2.6966 3.0529 3.0529 3.4632 3.4632 4.5939 4.5939 5.7560 5.7560 7.1978 7.1978 7.2483 7.2483 11.0857 11.0857 k = 0.4490-0.4677-0.2992 ( 2076 PWs) bands (ev): -32.8999 -32.8999 -14.7516 -14.7516 -14.1826 -14.1826 -13.9856 -13.9856 -8.3030 -8.3030 -7.9283 -7.9283 -2.5925 -2.5925 0.3141 0.3141 2.6948 2.6948 3.0817 3.0817 3.4431 3.4431 4.6097 4.6097 5.7324 5.7324 7.2086 7.2086 7.2388 7.2388 11.0842 11.0842 k = 0.4592-0.4783-0.3060 ( 2074 PWs) bands (ev): -32.8996 -32.8996 -14.7564 -14.7564 -14.1832 -14.1832 -13.9857 -13.9857 -8.2774 -8.2774 -7.9490 -7.9490 -2.5829 -2.5829 0.3009 0.3009 2.6935 2.6935 3.1078 3.1078 3.4241 3.4241 4.6227 4.6227 5.7129 5.7129 7.2177 7.2177 7.2309 7.2309 11.0830 11.0830 k = 0.4694-0.4890-0.3128 ( 2074 PWs) bands (ev): -32.8994 -32.8994 -14.7601 -14.7601 -14.1836 -14.1836 -13.9857 -13.9857 -8.2553 -8.2553 -7.9673 -7.9673 -2.5754 -2.5754 0.2906 0.2906 2.6927 2.6927 3.1306 3.1306 3.4069 3.4069 4.6327 4.6327 5.6975 5.6975 7.2243 7.2243 7.2254 7.2254 11.0821 11.0821 k = 0.4796-0.4996-0.3196 ( 2076 PWs) bands (ev): -32.8992 -32.8992 -14.7628 -14.7628 -14.1839 -14.1839 -13.9858 -13.9858 -8.2377 -8.2377 -7.9821 -7.9821 -2.5700 -2.5700 0.2831 0.2831 2.6921 2.6921 3.1488 3.1488 3.3927 3.3927 4.6398 4.6398 5.6864 5.6864 7.2202 7.2202 7.2303 7.2303 11.0814 11.0814 k = 0.4898-0.5102-0.3264 ( 2080 PWs) bands (ev): -32.8991 -32.8991 -14.7645 -14.7645 -14.1841 -14.1841 -13.9858 -13.9858 -8.2262 -8.2262 -7.9919 -7.9919 -2.5667 -2.5667 0.2786 0.2786 2.6918 2.6918 3.1609 3.1609 3.3831 3.3831 4.6441 4.6441 5.6797 5.6797 7.2175 7.2175 7.2335 7.2335 11.0809 11.0809 k = 0.5000-0.5208-0.3332 ( 2076 PWs) bands (ev): -32.8991 -32.8991 -14.7650 -14.7650 -14.1842 -14.1842 -13.9858 -13.9858 -8.2222 -8.2222 -7.9954 -7.9954 -2.5656 -2.5656 0.2771 0.2771 2.6917 2.6917 3.1651 3.1651 3.3797 3.3797 4.6455 4.6455 5.6774 5.6774 7.2166 7.2166 7.2346 7.2346 11.0808 11.0808 k = 0.5000-0.5208-0.3332 ( 2076 PWs) bands (ev): -32.8991 -32.8991 -14.7650 -14.7650 -14.1842 -14.1842 -13.9858 -13.9858 -8.2222 -8.2222 -7.9954 -7.9954 -2.5656 -2.5656 0.2771 0.2771 2.6917 2.6917 3.1651 3.1651 3.3797 3.3797 4.6455 4.6455 5.6774 5.6774 7.2166 7.2166 7.2346 7.2346 11.0808 11.0808 k = 0.5000-0.5122-0.3468 ( 2078 PWs) bands (ev): -32.8991 -32.8991 -14.7647 -14.7647 -14.1845 -14.1845 -13.9861 -13.9861 -8.2225 -8.2225 -7.9945 -7.9945 -2.5656 -2.5656 0.2781 0.2781 2.6865 2.6865 3.1686 3.1686 3.3777 3.3777 4.6471 4.6471 5.6789 5.6789 7.2046 7.2046 7.2459 7.2459 11.0816 11.0816 k = 0.5000-0.5035-0.3604 ( 2076 PWs) bands (ev): -32.8991 -32.8991 -14.7638 -14.7638 -14.1854 -14.1854 -13.9872 -13.9872 -8.2234 -8.2234 -7.9918 -7.9918 -2.5655 -2.5655 0.2811 0.2811 2.6714 2.6714 3.1786 3.1786 3.3718 3.3718 4.6517 4.6517 5.6832 5.6832 7.1862 7.1862 7.2622 7.2622 11.0838 11.0838 k = 0.5000-0.4948-0.3740 ( 2076 PWs) bands (ev): -32.8990 -32.8990 -14.7622 -14.7622 -14.1869 -14.1869 -13.9890 -13.9890 -8.2249 -8.2249 -7.9872 -7.9872 -2.5653 -2.5653 0.2861 0.2861 2.6475 2.6475 3.1941 3.1941 3.3621 3.3621 4.6592 4.6592 5.6904 5.6904 7.1669 7.1669 7.2780 7.2780 11.0875 11.0875 k = 0.5000-0.4861-0.3876 ( 2080 PWs) bands (ev): -32.8989 -32.8989 -14.7601 -14.7601 -14.1891 -14.1891 -13.9914 -13.9914 -8.2271 -8.2271 -7.9810 -7.9810 -2.5650 -2.5650 0.2932 0.2932 2.6164 2.6164 3.2135 3.2135 3.3490 3.3490 4.6693 4.6693 5.7002 5.7002 7.1476 7.1476 7.2926 7.2926 11.0927 11.0927 k = 0.5000-0.4774-0.4012 ( 2076 PWs) bands (ev): -32.8988 -32.8988 -14.7573 -14.7573 -14.1919 -14.1919 -13.9943 -13.9943 -8.2298 -8.2298 -7.9730 -7.9730 -2.5647 -2.5647 0.3022 0.3022 2.5795 2.5795 3.2358 3.2358 3.3327 3.3327 4.6816 4.6816 5.7125 5.7125 7.1285 7.1285 7.3058 7.3058 11.0993 11.0993 k = 0.5000-0.4687-0.4148 ( 2074 PWs) bands (ev): -32.8987 -32.8987 -14.7540 -14.7540 -14.1954 -14.1954 -13.9977 -13.9977 -8.2331 -8.2331 -7.9635 -7.9635 -2.5643 -2.5643 0.3132 0.3132 2.5381 2.5381 3.2599 3.2599 3.3136 3.3136 4.6955 4.6955 5.7271 5.7271 7.1101 7.1101 7.3174 7.3174 11.1073 11.1073 k = 0.5000-0.4600-0.4284 ( 2072 PWs) bands (ev): -32.8986 -32.8986 -14.7501 -14.7501 -14.1996 -14.1996 -14.0015 -14.0015 -8.2370 -8.2370 -7.9525 -7.9525 -2.5639 -2.5639 0.3262 0.3262 2.4931 2.4931 3.2847 3.2847 3.2923 3.2923 4.7107 4.7107 5.7437 5.7437 7.0925 7.0925 7.3273 7.3273 11.1166 11.1166 k = 0.5000-0.4513-0.4419 ( 2070 PWs) bands (ev): -32.8984 -32.8984 -14.7456 -14.7456 -14.2047 -14.2047 -14.0055 -14.0055 -8.2414 -8.2414 -7.9401 -7.9401 -2.5634 -2.5634 0.3410 0.3410 2.4453 2.4453 3.2685 3.2685 3.3106 3.3106 4.7266 4.7266 5.7621 5.7621 7.0761 7.0761 7.3354 7.3354 11.1271 11.1271 k = 0.5000-0.4426-0.4555 ( 2072 PWs) bands (ev): -32.8983 -32.8983 -14.7407 -14.7407 -14.2105 -14.2105 -14.0097 -14.0097 -8.2463 -8.2463 -7.9264 -7.9264 -2.5629 -2.5629 0.3578 0.3578 2.3954 2.3954 3.2435 3.2435 3.3364 3.3364 4.7427 4.7427 5.7820 5.7820 7.0610 7.0610 7.3418 7.3418 11.1388 11.1388 k = 0.5000-0.4339-0.4691 ( 2070 PWs) bands (ev): -32.8981 -32.8981 -14.7352 -14.7352 -14.2172 -14.2172 -14.0139 -14.0139 -8.2516 -8.2516 -7.9116 -7.9116 -2.5623 -2.5623 0.3764 0.3764 2.3440 2.3440 3.2172 3.2172 3.3621 3.3621 4.7586 4.7586 5.8031 5.8031 7.0475 7.0475 7.3463 7.3463 11.1516 11.1516 k = 0.5000-0.4252-0.4827 ( 2070 PWs) bands (ev): -32.8979 -32.8979 -14.7293 -14.7293 -14.2247 -14.2247 -14.0180 -14.0180 -8.2574 -8.2574 -7.8959 -7.8959 -2.5616 -2.5616 0.3968 0.3968 2.2914 2.2914 3.1900 3.1900 3.3876 3.3876 4.7739 4.7739 5.8251 5.8251 7.0357 7.0357 7.3491 7.3491 11.1653 11.1653 k = 0.5000-0.4165-0.4963 ( 2074 PWs) bands (ev): -32.8977 -32.8977 -14.7230 -14.7230 -14.2330 -14.2330 -14.0220 -14.0220 -8.2636 -8.2636 -7.8794 -7.8794 -2.5610 -2.5610 0.4189 0.4189 2.2381 2.2381 3.1622 3.1622 3.4129 3.4129 4.7882 4.7882 5.8477 5.8477 7.0256 7.0256 7.3502 7.3502 11.1799 11.1799 k = 0.5000-0.4078-0.5099 ( 2074 PWs) bands (ev): -32.8975 -32.8975 -14.7163 -14.7163 -14.2420 -14.2420 -14.0258 -14.0258 -8.2702 -8.2702 -7.8622 -7.8622 -2.5603 -2.5603 0.4428 0.4428 2.1844 2.1844 3.1341 3.1341 3.4379 3.4379 4.8012 4.8012 5.8707 5.8707 7.0174 7.0174 7.3497 7.3497 11.1953 11.1953 k = 0.5000-0.3991-0.5235 ( 2078 PWs) bands (ev): -32.8973 -32.8973 -14.7094 -14.7094 -14.2516 -14.2516 -14.0293 -14.0293 -8.2771 -8.2771 -7.8446 -7.8446 -2.5596 -2.5596 0.4682 0.4682 2.1307 2.1307 3.1061 3.1061 3.4625 3.4625 4.8126 4.8126 5.8938 5.8938 7.0108 7.0108 7.3477 7.3477 11.2112 11.2112 k = 0.5000-0.3905-0.5370 ( 2076 PWs) bands (ev): -32.8971 -32.8971 -14.7021 -14.7021 -14.2618 -14.2618 -14.0324 -14.0324 -8.2843 -8.2843 -7.8267 -7.8267 -2.5589 -2.5589 0.4952 0.4952 2.0774 2.0774 3.0782 3.0782 3.4868 3.4868 4.8224 4.8224 5.9167 5.9167 7.0057 7.0057 7.3445 7.3445 11.2276 11.2276 k = 0.5000-0.3818-0.5506 ( 2082 PWs) bands (ev): -32.8969 -32.8969 -14.6948 -14.6948 -14.2725 -14.2725 -14.0353 -14.0353 -8.2917 -8.2917 -7.8088 -7.8088 -2.5583 -2.5583 0.5236 0.5236 2.0247 2.0247 3.0507 3.0507 3.5108 3.5108 4.8304 4.8304 5.9393 5.9393 7.0019 7.0019 7.3402 7.3402 11.2443 11.2443 k = 0.5000-0.3731-0.5642 ( 2082 PWs) bands (ev): -32.8967 -32.8967 -14.6873 -14.6873 -14.2834 -14.2834 -14.0379 -14.0379 -8.2993 -8.2993 -7.7909 -7.7909 -2.5576 -2.5576 0.5534 0.5534 1.9729 1.9729 3.0238 3.0238 3.5344 3.5344 4.8366 4.8366 5.9614 5.9614 6.9991 6.9991 7.3352 7.3352 11.2612 11.2612 k = 0.5000-0.3644-0.5778 ( 2078 PWs) bands (ev): -32.8965 -32.8965 -14.6797 -14.6797 -14.2943 -14.2943 -14.0401 -14.0401 -8.3070 -8.3070 -7.7734 -7.7734 -2.5569 -2.5569 0.5843 0.5843 1.9223 1.9223 2.9976 2.9976 3.5577 3.5577 4.8410 4.8410 5.9828 5.9828 6.9967 6.9967 7.3298 7.3298 11.2781 11.2781 k = 0.5000-0.3557-0.5914 ( 2074 PWs) bands (ev): -32.8963 -32.8963 -14.6723 -14.6723 -14.3051 -14.3051 -14.0420 -14.0420 -8.3148 -8.3148 -7.7564 -7.7564 -2.5562 -2.5562 0.6163 0.6163 1.8733 1.8733 2.9722 2.9722 3.5807 3.5807 4.8438 4.8438 6.0033 6.0033 6.9944 6.9944 7.3242 7.3242 11.2948 11.2948 k = 0.5000-0.3470-0.6050 ( 2070 PWs) bands (ev): -32.8961 -32.8961 -14.6651 -14.6651 -14.3156 -14.3156 -14.0436 -14.0436 -8.3227 -8.3227 -7.7400 -7.7400 -2.5556 -2.5556 0.6491 0.6491 1.8261 1.8261 2.9478 2.9478 3.6034 3.6034 4.8450 4.8450 6.0230 6.0230 6.9914 6.9914 7.3189 7.3189 11.3112 11.3112 k = 0.5000-0.3383-0.6186 ( 2072 PWs) bands (ev): -32.8959 -32.8959 -14.6582 -14.6582 -14.3256 -14.3256 -14.0450 -14.0450 -8.3305 -8.3305 -7.7246 -7.7246 -2.5550 -2.5550 0.6826 0.6826 1.7810 1.7810 2.9245 2.9245 3.6257 3.6257 4.8447 4.8447 6.0416 6.0416 6.9872 6.9872 7.3141 7.3141 11.3270 11.3270 k = 0.5000-0.3296-0.6322 ( 2070 PWs) bands (ev): -32.8957 -32.8957 -14.6519 -14.6519 -14.3349 -14.3349 -14.0462 -14.0462 -8.3383 -8.3383 -7.7101 -7.7101 -2.5545 -2.5545 0.7164 0.7164 1.7384 1.7384 2.9023 2.9023 3.6477 3.6477 4.8433 4.8433 6.0591 6.0591 6.9813 6.9813 7.3102 7.3102 11.3422 11.3422 k = 0.5000-0.3209-0.6457 ( 2064 PWs) bands (ev): -32.8956 -32.8956 -14.6461 -14.6461 -14.3431 -14.3431 -14.0471 -14.0471 -8.3459 -8.3459 -7.6969 -7.6969 -2.5540 -2.5540 0.7504 0.7504 1.6986 1.6986 2.8813 2.8813 3.6693 3.6693 4.8410 4.8410 6.0756 6.0756 6.9732 6.9732 7.3073 7.3073 11.3566 11.3566 k = 0.5000-0.3122-0.6593 ( 2066 PWs) bands (ev): -32.8955 -32.8955 -14.6412 -14.6412 -14.3501 -14.3501 -14.0479 -14.0479 -8.3533 -8.3533 -7.6851 -7.6851 -2.5535 -2.5535 0.7840 0.7840 1.6619 1.6619 2.8616 2.8616 3.6906 3.6906 4.8378 4.8378 6.0909 6.0909 6.9626 6.9626 7.3054 7.3054 11.3700 11.3700 k = 0.5000-0.3035-0.6729 ( 2068 PWs) bands (ev): -32.8954 -32.8954 -14.6372 -14.6372 -14.3558 -14.3558 -14.0485 -14.0485 -8.3605 -8.3605 -7.6749 -7.6749 -2.5531 -2.5531 0.8169 0.8169 1.6290 1.6290 2.8432 2.8432 3.7116 3.7116 4.8341 4.8341 6.1052 6.1052 6.9492 6.9492 7.3045 7.3045 11.3821 11.3821 k = 0.5000-0.2948-0.6865 ( 2070 PWs) bands (ev): -32.8953 -32.8953 -14.6342 -14.6342 -14.3598 -14.3598 -14.0490 -14.0490 -8.3674 -8.3674 -7.6663 -7.6663 -2.5527 -2.5527 0.8485 0.8485 1.6001 1.6001 2.8260 2.8260 3.7321 3.7321 4.8301 4.8301 6.1183 6.1183 6.9331 6.9331 7.3043 7.3043 11.3929 11.3929 k = 0.5000-0.2861-0.7001 ( 2068 PWs) bands (ev): -32.8953 -32.8953 -14.6322 -14.6322 -14.3621 -14.3621 -14.0493 -14.0493 -8.3740 -8.3740 -7.6596 -7.6596 -2.5524 -2.5524 0.8783 0.8783 1.5760 1.5760 2.8102 2.8102 3.7524 3.7524 4.8261 4.8261 6.1306 6.1306 6.9143 6.9143 7.3045 7.3045 11.4021 11.4021 k = 0.5000-0.2774-0.7137 ( 2064 PWs) bands (ev): -32.8953 -32.8953 -14.6313 -14.6313 -14.3627 -14.3627 -14.0495 -14.0495 -8.3802 -8.3802 -7.6548 -7.6548 -2.5521 -2.5521 0.9055 0.9055 1.5570 1.5570 2.7958 2.7958 3.7723 3.7723 4.8221 4.8221 6.1418 6.1418 6.8930 6.8930 7.3046 7.3046 11.4096 11.4096 k = 0.5000-0.2688-0.7273 ( 2074 PWs) bands (ev): -32.8953 -32.8953 -14.6314 -14.6314 -14.3617 -14.3617 -14.0496 -14.0496 -8.3859 -8.3859 -7.6522 -7.6522 -2.5518 -2.5518 0.9297 0.9297 1.5438 1.5438 2.7827 2.7827 3.7918 3.7918 4.8185 4.8185 6.1522 6.1522 6.8693 6.8693 7.3043 7.3043 11.4151 11.4151 k = 0.5000-0.2601-0.7409 ( 2072 PWs) bands (ev): -32.8953 -32.8953 -14.6323 -14.6323 -14.3590 -14.3590 -14.0496 -14.0496 -8.3911 -8.3911 -7.6516 -7.6516 -2.5515 -2.5515 0.9501 0.9501 1.5368 1.5368 2.7708 2.7708 3.8111 3.8111 4.8153 4.8153 6.1618 6.1618 6.8436 6.8436 7.3032 7.3032 11.4187 11.4187 k = 0.5000-0.2514-0.7544 ( 2066 PWs) bands (ev): -32.8954 -32.8954 -14.6339 -14.6339 -14.3548 -14.3548 -14.0495 -14.0495 -8.3957 -8.3957 -7.6534 -7.6534 -2.5513 -2.5513 0.9663 0.9663 1.5364 1.5364 2.7603 2.7603 3.8301 3.8301 4.8129 4.8129 6.1707 6.1707 6.8159 6.8159 7.3010 7.3010 11.4201 11.4201 k = 0.5000-0.2427-0.7680 ( 2066 PWs) bands (ev): -32.8956 -32.8956 -14.6359 -14.6359 -14.3494 -14.3494 -14.0494 -14.0494 -8.3998 -8.3998 -7.6575 -7.6575 -2.5510 -2.5510 0.9783 0.9783 1.5422 1.5422 2.7509 2.7509 3.8489 3.8489 4.8113 4.8113 6.1790 6.1790 6.7865 6.7865 7.2973 7.2973 11.4193 11.4193 k = 0.5000-0.2340-0.7816 ( 2066 PWs) bands (ev): -32.8957 -32.8957 -14.6383 -14.6383 -14.3428 -14.3428 -14.0492 -14.0492 -8.4031 -8.4031 -7.6640 -7.6640 -2.5506 -2.5506 0.9863 0.9863 1.5540 1.5540 2.7427 2.7427 3.8676 3.8676 4.8106 4.8106 6.1869 6.1869 6.7555 6.7555 7.2920 7.2920 11.4166 11.4166 k = 0.5000-0.2253-0.7952 ( 2058 PWs) bands (ev): -32.8960 -32.8960 -14.6406 -14.6406 -14.3354 -14.3354 -14.0489 -14.0489 -8.4058 -8.4058 -7.6729 -7.6729 -2.5502 -2.5502 0.9907 0.9907 1.5711 1.5711 2.7356 2.7356 3.8863 3.8863 4.8110 4.8110 6.1943 6.1943 6.7231 6.7231 7.2850 7.2850 11.4122 11.4122 k = 0.7953-0.1065-0.5378 ( 2058 PWs) bands (ev): -32.8960 -32.8960 -14.6406 -14.6406 -14.3354 -14.3354 -14.0489 -14.0489 -8.4058 -8.4058 -7.6729 -7.6729 -2.5502 -2.5502 0.9907 0.9907 1.5711 1.5711 2.7356 2.7356 3.8863 3.8863 4.8110 4.8110 6.1943 6.1943 6.7231 6.7231 7.2850 7.2850 11.4122 11.4122 k = 0.7893-0.1002-0.5242 ( 2064 PWs) bands (ev): -32.8962 -32.8962 -14.6429 -14.6429 -14.3273 -14.3273 -14.0485 -14.0485 -8.4078 -8.4078 -7.6843 -7.6843 -2.5497 -2.5497 0.9922 0.9922 1.5923 1.5923 2.7294 2.7294 3.9051 3.9051 4.8126 4.8126 6.2014 6.2014 6.6893 6.6893 7.2760 7.2760 11.4065 11.4065 k = 0.7833-0.0939-0.5106 ( 2070 PWs) bands (ev): -32.8965 -32.8965 -14.6449 -14.6449 -14.3186 -14.3186 -14.0480 -14.0480 -8.4091 -8.4091 -7.6982 -7.6982 -2.5491 -2.5491 0.9915 0.9915 1.6168 1.6168 2.7241 2.7241 3.9240 3.9240 4.8154 4.8154 6.2083 6.2083 6.6544 6.6544 7.2652 7.2652 11.3998 11.3998 k = 0.7772-0.0876-0.4970 ( 2064 PWs) bands (ev): -32.8969 -32.8969 -14.6464 -14.6464 -14.3095 -14.3095 -14.0475 -14.0475 -8.4095 -8.4095 -7.7145 -7.7145 -2.5484 -2.5484 0.9894 0.9894 1.6436 1.6436 2.7195 2.7195 3.9434 3.9434 4.8197 4.8197 6.2150 6.2150 6.6186 6.6186 7.2524 7.2524 11.3928 11.3928 k = 0.7712-0.0814-0.4834 ( 2066 PWs) bands (ev): -32.8973 -32.8973 -14.6473 -14.6473 -14.3001 -14.3001 -14.0468 -14.0468 -8.4091 -8.4091 -7.7334 -7.7334 -2.5475 -2.5475 0.9864 0.9864 1.6716 1.6716 2.7155 2.7155 3.9634 3.9634 4.8253 4.8253 6.2217 6.2217 6.5818 6.5818 7.2379 7.2379 11.3859 11.3859 k = 0.7652-0.0751-0.4698 ( 2066 PWs) bands (ev): -32.8977 -32.8977 -14.6476 -14.6476 -14.2906 -14.2906 -14.0461 -14.0461 -8.4078 -8.4078 -7.7546 -7.7546 -2.5463 -2.5463 0.9829 0.9829 1.7001 1.7001 2.7120 2.7120 3.9841 3.9841 4.8325 4.8325 6.2284 6.2284 6.5442 6.5442 7.2216 7.2216 11.3795 11.3795 k = 0.7592-0.0688-0.4562 ( 2062 PWs) bands (ev): -32.8982 -32.8982 -14.6471 -14.6471 -14.2811 -14.2811 -14.0452 -14.0452 -8.4057 -8.4057 -7.7783 -7.7783 -2.5449 -2.5449 0.9794 0.9794 1.7284 1.7284 2.7087 2.7087 4.0057 4.0057 4.8411 4.8411 6.2352 6.2352 6.5061 6.5061 7.2038 7.2038 11.3740 11.3740 k = 0.7531-0.0625-0.4426 ( 2058 PWs) bands (ev): -32.8987 -32.8987 -14.6458 -14.6458 -14.2716 -14.2716 -14.0442 -14.0442 -8.4027 -8.4027 -7.8042 -7.8042 -2.5431 -2.5431 0.9761 0.9761 1.7558 1.7558 2.7054 2.7054 4.0286 4.0286 4.8512 4.8512 6.2420 6.2420 6.4676 6.4676 7.1846 7.1846 11.3696 11.3696 k = 0.7471-0.0563-0.4290 ( 2056 PWs) bands (ev): -32.8992 -32.8992 -14.6436 -14.6436 -14.2622 -14.2622 -14.0430 -14.0430 -8.3989 -8.3989 -7.8325 -7.8325 -2.5411 -2.5411 0.9732 0.9732 1.7818 1.7818 2.7021 2.7021 4.0528 4.0528 4.8630 4.8630 6.2490 6.2490 6.4287 6.4287 7.1641 7.1641 11.3667 11.3667 k = 0.7411-0.0500-0.4154 ( 2058 PWs) bands (ev): -32.8999 -32.8999 -14.6406 -14.6406 -14.2530 -14.2530 -14.0417 -14.0417 -8.3941 -8.3941 -7.8630 -7.8630 -2.5386 -2.5386 0.9708 0.9708 1.8059 1.8059 2.6983 2.6983 4.0787 4.0787 4.8763 4.8763 6.2561 6.2561 6.3899 6.3899 7.1426 7.1426 11.3653 11.3653 k = 0.7350-0.0437-0.4018 ( 2060 PWs) bands (ev): -32.9005 -32.9005 -14.6366 -14.6366 -14.2441 -14.2441 -14.0402 -14.0402 -8.3885 -8.3885 -7.8955 -7.8955 -2.5357 -2.5357 0.9689 0.9689 1.8278 1.8278 2.6939 2.6939 4.1063 4.1063 4.8911 4.8911 6.2634 6.2634 6.3512 6.3512 7.1203 7.1203 11.3657 11.3657 k = 0.7290-0.0374-0.3882 ( 2060 PWs) bands (ev): -32.9012 -32.9012 -14.6317 -14.6317 -14.2355 -14.2355 -14.0385 -14.0385 -8.3820 -8.3820 -7.9301 -7.9301 -2.5322 -2.5322 0.9677 0.9677 1.8472 1.8472 2.6887 2.6887 4.1360 4.1360 4.9076 4.9076 6.2708 6.2708 6.3130 6.3130 7.0973 7.0973 11.3679 11.3679 k = 0.7230-0.0311-0.3746 ( 2058 PWs) bands (ev): -32.9019 -32.9019 -14.6258 -14.6258 -14.2272 -14.2272 -14.0367 -14.0367 -8.3747 -8.3747 -7.9666 -7.9666 -2.5283 -2.5283 0.9670 0.9670 1.8637 1.8637 2.6823 2.6823 4.1678 4.1678 4.9255 4.9255 6.2742 6.2742 6.2796 6.2796 7.0739 7.0739 11.3720 11.3720 k = 0.7170-0.0249-0.3610 ( 2056 PWs) bands (ev): -32.9027 -32.9027 -14.6190 -14.6190 -14.2192 -14.2192 -14.0346 -14.0346 -8.3665 -8.3665 -8.0049 -8.0049 -2.5237 -2.5237 0.9669 0.9669 1.8772 1.8772 2.6746 2.6746 4.2019 4.2019 4.9450 4.9450 6.2386 6.2386 6.2865 6.2865 7.0502 7.0502 11.3779 11.3779 k = 0.7109-0.0186-0.3474 ( 2058 PWs) bands (ev): -32.9035 -32.9035 -14.6114 -14.6114 -14.2117 -14.2117 -14.0323 -14.0323 -8.3575 -8.3575 -8.0449 -8.0449 -2.5186 -2.5186 0.9673 0.9673 1.8876 1.8876 2.6651 2.6651 4.2384 4.2384 4.9660 4.9660 6.2033 6.2033 6.2944 6.2944 7.0264 7.0264 11.3855 11.3855 k = 0.7049-0.0123-0.3338 ( 2058 PWs) bands (ev): -32.9043 -32.9043 -14.6029 -14.6029 -14.2045 -14.2045 -14.0298 -14.0298 -8.3478 -8.3478 -8.0864 -8.0864 -2.5127 -2.5127 0.9682 0.9682 1.8948 1.8948 2.6537 2.6537 4.2773 4.2773 4.9884 4.9884 6.1696 6.1696 6.3024 6.3024 7.0026 7.0026 11.3949 11.3949 k = 0.6989-0.0060-0.3202 ( 2064 PWs) bands (ev): -32.9052 -32.9052 -14.5936 -14.5936 -14.1976 -14.1976 -14.0272 -14.0272 -8.3373 -8.3373 -8.1293 -8.1293 -2.5061 -2.5061 0.9696 0.9696 1.8988 1.8988 2.6402 2.6402 4.3186 4.3186 5.0122 5.0122 6.1378 6.1378 6.3106 6.3106 6.9791 6.9791 11.4059 11.4059 k = 0.6929 0.0002-0.3066 ( 2060 PWs) bands (ev): -32.9061 -32.9061 -14.5834 -14.5834 -14.1911 -14.1911 -14.0242 -14.0242 -8.3262 -8.3262 -8.1735 -8.1735 -2.4988 -2.4988 0.9713 0.9713 1.8997 1.8997 2.6241 2.6241 4.3624 4.3624 5.0373 5.0373 6.1082 6.1082 6.3188 6.3188 6.9558 6.9558 11.4185 11.4185 k = 0.6868 0.0065-0.2930 ( 2062 PWs) bands (ev): -32.9070 -32.9070 -14.5727 -14.5727 -14.1849 -14.1849 -14.0212 -14.0212 -8.3145 -8.3145 -8.2186 -8.2186 -2.4906 -2.4906 0.9734 0.9734 1.8975 1.8975 2.6055 2.6055 4.4084 4.4084 5.0637 5.0637 6.0811 6.0811 6.3270 6.3270 6.9331 6.9331 11.4322 11.4322 k = 0.6808 0.0128-0.2794 ( 2056 PWs) bands (ev): -32.9079 -32.9079 -14.5612 -14.5612 -14.1788 -14.1788 -14.0179 -14.0179 -8.3031 -8.3031 -8.2639 -8.2639 -2.4816 -2.4816 0.9757 0.9757 1.8925 1.8925 2.5840 2.5840 4.4567 4.4567 5.0913 5.0913 6.0569 6.0569 6.3352 6.3352 6.9108 6.9108 11.4472 11.4472 k = 0.6748 0.0191-0.2658 ( 2054 PWs) bands (ev): -32.9089 -32.9089 -14.5493 -14.5493 -14.1730 -14.1730 -14.0145 -14.0145 -8.3154 -8.3154 -8.2858 -8.2858 -2.4718 -2.4718 0.9782 0.9782 1.8848 1.8848 2.5595 2.5595 4.5071 4.5071 5.1201 5.1201 6.0356 6.0356 6.3433 6.3433 6.8892 6.8892 11.4630 11.4630 k = 0.6688 0.0254-0.2522 ( 2054 PWs) bands (ev): -32.9099 -32.9099 -14.5370 -14.5370 -14.1673 -14.1673 -14.0109 -14.0109 -8.3617 -8.3617 -8.2739 -8.2739 -2.4610 -2.4610 0.9809 0.9809 1.8746 1.8746 2.5320 2.5320 4.5594 4.5594 5.1498 5.1498 6.0176 6.0176 6.3514 6.3514 6.8682 6.8682 11.4796 11.4796 k = 0.6627 0.0316-0.2386 ( 2056 PWs) bands (ev): -32.9109 -32.9109 -14.5243 -14.5243 -14.1616 -14.1616 -14.0073 -14.0073 -8.4099 -8.4099 -8.2602 -8.2602 -2.4493 -2.4493 0.9836 0.9836 1.8620 1.8620 2.5013 2.5013 4.6134 4.6134 5.1805 5.1805 6.0029 6.0029 6.3593 6.3593 6.8480 6.8480 11.4966 11.4966 k = 0.6567 0.0379-0.2250 ( 2054 PWs) bands (ev): -32.9119 -32.9119 -14.5114 -14.5114 -14.1559 -14.1559 -14.0035 -14.0035 -8.4586 -8.4586 -8.2459 -8.2459 -2.4367 -2.4367 0.9864 0.9864 1.8475 1.8475 2.4674 2.4674 4.6689 4.6689 5.2120 5.2120 5.9918 5.9918 6.3671 6.3671 6.8286 6.8286 11.5138 11.5138 k = 0.6507 0.0442-0.2113 ( 2056 PWs) bands (ev): -32.9129 -32.9129 -14.4985 -14.4985 -14.1500 -14.1500 -13.9997 -13.9997 -8.5077 -8.5077 -8.2313 -8.2313 -2.4232 -2.4232 0.9892 0.9892 1.8311 1.8311 2.4306 2.4306 4.7257 4.7257 5.2442 5.2442 5.9842 5.9842 6.3746 6.3746 6.8100 6.8100 11.5309 11.5309 k = 0.6446 0.0505-0.1977 ( 2060 PWs) bands (ev): -32.9139 -32.9139 -14.4856 -14.4856 -14.1440 -14.1440 -13.9958 -13.9958 -8.5568 -8.5568 -8.2165 -8.2165 -2.4088 -2.4088 0.9919 0.9919 1.8132 1.8132 2.3907 2.3907 4.7835 4.7835 5.2769 5.2769 5.9802 5.9802 6.3820 6.3820 6.7923 6.7923 11.5477 11.5477 k = 0.6386 0.0568-0.1841 ( 2060 PWs) bands (ev): -32.9149 -32.9149 -14.4729 -14.4729 -14.1376 -14.1376 -13.9919 -13.9919 -8.6058 -8.6058 -8.2014 -8.2014 -2.3935 -2.3935 0.9946 0.9946 1.7940 1.7940 2.3481 2.3481 4.8421 4.8421 5.3100 5.3100 5.9798 5.9798 6.3890 6.3890 6.7754 6.7754 11.5640 11.5640 k = 0.6326 0.0630-0.1705 ( 2058 PWs) bands (ev): -32.9158 -32.9158 -14.4605 -14.4605 -14.1309 -14.1309 -13.9879 -13.9879 -8.6545 -8.6545 -8.1863 -8.1863 -2.3773 -2.3773 0.9972 0.9972 1.7738 1.7738 2.3030 2.3030 4.9013 4.9013 5.3433 5.3433 5.9828 5.9828 6.3958 6.3958 6.7594 6.7594 11.5791 11.5791 k = 0.6266 0.0693-0.1569 ( 2062 PWs) bands (ev): -32.9168 -32.9168 -14.4486 -14.4486 -14.1238 -14.1238 -13.9839 -13.9839 -8.7028 -8.7028 -8.1712 -8.1712 -2.3603 -2.3603 0.9996 0.9996 1.7528 1.7528 2.2555 2.2555 4.9606 4.9606 5.3766 5.3766 5.9892 5.9892 6.4023 6.4023 6.7443 6.7443 11.5804 11.5804 k = 0.6205 0.0756-0.1433 ( 2062 PWs) bands (ev): -32.9178 -32.9178 -14.4373 -14.4373 -14.1163 -14.1163 -13.9799 -13.9799 -8.7505 -8.7505 -8.1561 -8.1561 -2.3426 -2.3426 1.0019 1.0019 1.7313 1.7313 2.2061 2.2061 5.0200 5.0200 5.4098 5.4098 5.9988 5.9988 6.4084 6.4084 6.7301 6.7301 11.5533 11.5533 k = 0.6145 0.0819-0.1297 ( 2058 PWs) bands (ev): -32.9187 -32.9187 -14.4265 -14.4265 -14.1083 -14.1083 -13.9758 -13.9758 -8.7974 -8.7974 -8.1412 -8.1412 -2.3241 -2.3241 1.0041 1.0041 1.7094 1.7094 2.1551 2.1551 5.0792 5.0792 5.4425 5.4425 6.0115 6.0115 6.4142 6.4142 6.7168 6.7168 11.5253 11.5253 k = 0.6085 0.0881-0.1161 ( 2062 PWs) bands (ev): -32.9197 -32.9197 -14.4166 -14.4166 -14.1000 -14.1000 -13.9717 -13.9717 -8.8433 -8.8433 -8.1266 -8.1266 -2.3051 -2.3051 1.0061 1.0061 1.6874 1.6874 2.1029 2.1029 5.1377 5.1377 5.4746 5.4746 6.0270 6.0270 6.4197 6.4197 6.7042 6.7042 11.4976 11.4976 k = 0.6025 0.0944-0.1025 ( 2062 PWs) bands (ev): -32.9206 -32.9206 -14.4075 -14.4075 -14.0912 -14.0912 -13.9674 -13.9674 -8.8880 -8.8880 -8.1122 -8.1122 -2.2855 -2.2855 1.0080 1.0080 1.6655 1.6655 2.0498 2.0498 5.1954 5.1954 5.5058 5.5058 6.0451 6.0451 6.4247 6.4247 6.6924 6.6924 11.4703 11.4703 k = 0.5964 0.1007-0.0889 ( 2062 PWs) bands (ev): -32.9214 -32.9214 -14.3992 -14.3992 -14.0823 -14.0823 -13.9631 -13.9631 -8.9314 -8.9314 -8.0982 -8.0982 -2.2655 -2.2655 1.0096 1.0096 1.6439 1.6439 1.9964 1.9964 5.2520 5.2520 5.5360 5.5360 6.0656 6.0656 6.4294 6.4294 6.6814 6.6814 11.4438 11.4438 k = 0.5904 0.1070-0.0753 ( 2068 PWs) bands (ev): -32.9223 -32.9223 -14.3917 -14.3917 -14.0732 -14.0732 -13.9586 -13.9586 -8.9733 -8.9733 -8.0846 -8.0846 -2.2453 -2.2453 1.0112 1.0112 1.6228 1.6228 1.9430 1.9430 5.3071 5.3071 5.5649 5.5649 6.0882 6.0882 6.4337 6.4337 6.6709 6.6709 11.4181 11.4181 k = 0.5844 0.1133-0.0617 ( 2068 PWs) bands (ev): -32.9231 -32.9231 -14.3851 -14.3851 -14.0642 -14.0642 -13.9539 -13.9539 -9.0135 -9.0135 -8.0716 -8.0716 -2.2250 -2.2250 1.0125 1.0125 1.6022 1.6022 1.8901 1.8901 5.3605 5.3605 5.5924 5.5924 6.1127 6.1127 6.4377 6.4377 6.6610 6.6610 11.3935 11.3935 k = 0.5783 0.1195-0.0481 ( 2068 PWs) bands (ev): -32.9238 -32.9238 -14.3792 -14.3792 -14.0554 -14.0554 -13.9489 -13.9489 -9.0518 -9.0518 -8.0592 -8.0592 -2.2047 -2.2047 1.0137 1.0137 1.5825 1.5825 1.8382 1.8382 5.4119 5.4119 5.6183 5.6183 6.1388 6.1388 6.4412 6.4412 6.6515 6.6515 11.3700 11.3700 k = 0.5723 0.1258-0.0345 ( 2066 PWs) bands (ev): -32.9246 -32.9246 -14.3741 -14.3741 -14.0470 -14.0470 -13.9437 -13.9437 -9.0882 -9.0882 -8.0474 -8.0474 -2.1847 -2.1847 1.0148 1.0148 1.5636 1.5636 1.7877 1.7877 5.4610 5.4610 5.6425 5.6425 6.1660 6.1660 6.4444 6.4444 6.6423 6.6423 11.3478 11.3478 k = 0.5663 0.1321-0.0209 ( 2068 PWs) bands (ev): -32.9252 -32.9252 -14.3697 -14.3697 -14.0392 -14.0392 -13.9382 -13.9382 -9.1223 -9.1223 -8.0363 -8.0363 -2.1652 -2.1652 1.0157 1.0157 1.5459 1.5459 1.7391 1.7391 5.5075 5.5075 5.6649 5.6649 6.1942 6.1942 6.4472 6.4472 6.6333 6.6333 11.3272 11.3272 k = 0.5603 0.1384-0.0073 ( 2068 PWs) bands (ev): -32.9258 -32.9258 -14.3659 -14.3659 -14.0320 -14.0320 -13.9326 -13.9326 -9.1541 -9.1541 -8.0259 -8.0259 -2.1463 -2.1463 1.0165 1.0165 1.5292 1.5292 1.6929 1.6929 5.5510 5.5510 5.6854 5.6854 6.2230 6.2230 6.4496 6.4496 6.6242 6.6242 11.3081 11.3081 k = 0.5542 0.1446 0.0063 ( 2064 PWs) bands (ev): -32.9264 -32.9264 -14.3627 -14.3627 -14.0256 -14.0256 -13.9268 -13.9268 -9.1834 -9.1834 -8.0164 -8.0164 -2.1283 -2.1283 1.0172 1.0172 1.5139 1.5139 1.6495 1.6495 5.5914 5.5914 5.7040 5.7040 6.2521 6.2521 6.4517 6.4517 6.6149 6.6149 11.2907 11.2907 k = 0.5482 0.1509 0.0199 ( 2064 PWs) bands (ev): -32.9269 -32.9269 -14.3600 -14.3600 -14.0200 -14.0200 -13.9210 -13.9210 -9.2100 -9.2100 -8.0078 -8.0078 -2.1113 -2.1113 1.0177 1.0177 1.4999 1.4999 1.6093 1.6093 5.6282 5.6282 5.7207 5.7207 6.2811 6.2811 6.4535 6.4535 6.6053 6.6053 11.2751 11.2751 k = 0.5422 0.1572 0.0335 ( 2064 PWs) bands (ev): -32.9274 -32.9274 -14.3577 -14.3577 -14.0152 -14.0152 -13.9154 -13.9154 -9.2339 -9.2339 -8.0001 -8.0001 -2.0957 -2.0957 1.0182 1.0182 1.4874 1.4874 1.5727 1.5727 5.6612 5.6612 5.7357 5.7357 6.3097 6.3097 6.4550 6.4550 6.5951 6.5951 11.2613 11.2613 k = 0.5362 0.1635 0.0471 ( 2070 PWs) bands (ev): -32.9278 -32.9278 -14.3559 -14.3559 -14.0113 -14.0113 -13.9101 -13.9101 -9.2548 -9.2548 -7.9933 -7.9933 -2.0817 -2.0817 1.0186 1.0186 1.4763 1.4763 1.5402 1.5402 5.6900 5.6900 5.7489 5.7489 6.3376 6.3376 6.4562 6.4562 6.5843 6.5843 11.2494 11.2494 k = 0.5301 0.1698 0.0607 ( 2072 PWs) bands (ev): -32.9282 -32.9282 -14.3544 -14.3544 -14.0080 -14.0080 -13.9052 -13.9052 -9.2727 -9.2727 -7.9875 -7.9875 -2.0694 -2.0694 1.0189 1.0189 1.4668 1.4668 1.5121 1.5121 5.7142 5.7142 5.7606 5.7606 6.3645 6.3645 6.4572 6.4572 6.5726 6.5726 11.2394 11.2394 k = 0.5241 0.1760 0.0743 ( 2072 PWs) bands (ev): -32.9284 -32.9284 -14.3532 -14.3532 -14.0054 -14.0054 -13.9010 -13.9010 -9.2875 -9.2875 -7.9827 -7.9827 -2.0590 -2.0590 1.0191 1.0191 1.4589 1.4589 1.4887 1.4887 5.7335 5.7335 5.7709 5.7709 6.3900 6.3900 6.4579 6.4579 6.5601 6.5601 11.2313 11.2313 k = 0.5181 0.1823 0.0879 ( 2074 PWs) bands (ev): -32.9287 -32.9287 -14.3523 -14.3523 -14.0035 -14.0035 -13.8976 -13.8976 -9.2991 -9.2991 -7.9790 -7.9790 -2.0508 -2.0508 1.0193 1.0193 1.4524 1.4524 1.4704 1.4704 5.7478 5.7478 5.7799 5.7799 6.4137 6.4137 6.4585 6.4585 6.5468 6.5468 11.2250 11.2250 k = 0.5121 0.1886 0.1015 ( 2074 PWs) bands (ev): -32.9288 -32.9288 -14.3517 -14.3517 -14.0021 -14.0021 -13.8951 -13.8951 -9.3074 -9.3074 -7.9763 -7.9763 -2.0448 -2.0448 1.0194 1.0194 1.4473 1.4473 1.4578 1.4578 5.7572 5.7572 5.7871 5.7871 6.4347 6.4347 6.4591 6.4591 6.5334 6.5334 11.2205 11.2205 k = 0.5060 0.1949 0.1151 ( 2078 PWs) bands (ev): -32.9289 -32.9289 -14.3514 -14.3514 -14.0013 -14.0013 -13.8935 -13.8935 -9.3124 -9.3124 -7.9747 -7.9747 -2.0412 -2.0412 1.0195 1.0195 1.4433 1.4433 1.4510 1.4510 5.7625 5.7625 5.7919 5.7919 6.4505 6.4505 6.4602 6.4602 6.5213 6.5213 11.2179 11.2179 k = 0.5000 0.2012 0.1287 ( 2076 PWs) bands (ev): -32.9290 -32.9290 -14.3513 -14.3513 -14.0010 -14.0010 -13.8930 -13.8930 -9.3141 -9.3141 -7.9742 -7.9742 -2.0400 -2.0400 1.0195 1.0195 1.4416 1.4416 1.4491 1.4491 5.7642 5.7642 5.7935 5.7935 6.4555 6.4555 6.4624 6.4624 6.5157 6.5157 11.2170 11.2170 k = 0.5000 0.2012 0.1287 ( 2076 PWs) bands (ev): -32.9290 -32.9290 -14.3513 -14.3513 -14.0010 -14.0010 -13.8930 -13.8930 -9.3141 -9.3141 -7.9742 -7.9742 -2.0400 -2.0400 1.0195 1.0195 1.4416 1.4416 1.4491 1.4491 5.7642 5.7642 5.7935 5.7935 6.4555 6.4555 6.4624 6.4624 6.5157 6.5157 11.2170 11.2170 k = 0.4857 0.1954 0.1250 ( 2082 PWs) bands (ev): -32.9290 -32.9290 -14.3513 -14.3513 -14.0010 -14.0010 -13.8930 -13.8930 -9.3157 -9.3157 -7.9717 -7.9717 -2.0429 -2.0429 1.0217 1.0217 1.4422 1.4422 1.4497 1.4497 5.7555 5.7555 5.7846 5.7846 6.4638 6.4638 6.4711 6.4711 6.5157 6.5157 11.1905 11.1905 k = 0.4714 0.1897 0.1213 ( 2082 PWs) bands (ev): -32.9290 -32.9290 -14.3511 -14.3511 -14.0010 -14.0010 -13.8930 -13.8930 -9.3204 -9.3204 -7.9642 -7.9642 -2.0518 -2.0518 1.0281 1.0281 1.4442 1.4442 1.4516 1.4516 5.7309 5.7309 5.7591 5.7591 6.4876 6.4876 6.4957 6.4957 6.5156 6.5156 11.1263 11.1263 k = 0.4571 0.1839 0.1177 ( 2070 PWs) bands (ev): -32.9290 -32.9290 -14.3509 -14.3509 -14.0008 -14.0008 -13.8930 -13.8930 -9.3282 -9.3282 -7.9520 -7.9520 -2.0665 -2.0665 1.0387 1.0387 1.4474 1.4474 1.4548 1.4548 5.6931 5.6931 5.7202 5.7202 6.5153 6.5153 6.5243 6.5243 6.5333 6.5333 11.0456 11.0456 k = 0.4429 0.1782 0.1140 ( 2070 PWs) bands (ev): -32.9290 -32.9290 -14.3507 -14.3507 -14.0006 -14.0006 -13.8930 -13.8930 -9.3387 -9.3387 -7.9352 -7.9352 -2.0868 -2.0868 1.0532 1.0532 1.4518 1.4518 1.4593 1.4593 5.6454 5.6454 5.6714 5.6714 6.5151 6.5151 6.5699 6.5699 6.5802 6.5802 10.9597 10.9597 k = 0.4286 0.1724 0.1103 ( 2070 PWs) bands (ev): -32.9290 -32.9290 -14.3504 -14.3504 -14.0004 -14.0004 -13.8930 -13.8930 -9.3518 -9.3518 -7.9141 -7.9141 -2.1124 -2.1124 1.0714 1.0714 1.4575 1.4575 1.4649 1.4649 5.5906 5.5906 5.6156 5.6156 6.5145 6.5145 6.6222 6.6222 6.6335 6.6335 10.8735 10.8735 k = 0.4143 0.1667 0.1066 ( 2076 PWs) bands (ev): -32.9290 -32.9290 -14.3501 -14.3501 -14.0002 -14.0002 -13.8930 -13.8930 -9.3672 -9.3672 -7.8890 -7.8890 -2.1430 -2.1430 1.0931 1.0931 1.4643 1.4643 1.4718 1.4718 5.5310 5.5310 5.5550 5.5550 6.5137 6.5137 6.6788 6.6788 6.6911 6.6911 10.7894 10.7894 k = 0.4000 0.1609 0.1030 ( 2077 PWs) bands (ev): -32.9290 -32.9290 -14.3497 -14.3497 -13.9998 -13.9998 -13.8930 -13.8930 -9.3845 -9.3845 -7.8603 -7.8603 -2.1783 -2.1783 1.1179 1.1179 1.4724 1.4724 1.4799 1.4799 5.4680 5.4680 5.4912 5.4912 6.5126 6.5126 6.7381 6.7381 6.7513 6.7513 10.7086 10.7086 k = 0.3857 0.1552 0.0993 ( 2071 PWs) bands (ev): -32.9290 -32.9290 -14.3491 -14.3491 -13.9995 -13.9995 -13.8930 -13.8930 -9.4035 -9.4035 -7.8283 -7.8283 -2.2178 -2.2178 1.1455 1.1455 1.4816 1.4816 1.4892 1.4892 5.4029 5.4029 5.4254 5.4254 6.5111 6.5111 6.7992 6.7992 6.8131 6.8131 10.6320 10.6320 k = 0.3714 0.1494 0.0956 ( 2077 PWs) bands (ev): -32.9290 -32.9290 -14.3486 -14.3486 -13.9991 -13.9991 -13.8930 -13.8930 -9.4237 -9.4237 -7.7934 -7.7934 -2.2612 -2.2612 1.1754 1.1754 1.4920 1.4920 1.4995 1.4995 5.3363 5.3363 5.3582 5.3582 6.5090 6.5090 6.8611 6.8611 6.8756 6.8756 10.5601 10.5601 k = 0.3571 0.1437 0.0919 ( 2065 PWs) bands (ev): -32.9290 -32.9290 -14.3480 -14.3480 -13.9986 -13.9986 -13.8930 -13.8930 -9.4450 -9.4450 -7.7559 -7.7559 -2.3079 -2.3079 1.2074 1.2074 1.5034 1.5034 1.5110 1.5110 5.2690 5.2690 5.2903 5.2903 6.5064 6.5064 6.9232 6.9232 6.9384 6.9384 10.4933 10.4933 k = 0.3429 0.1379 0.0883 ( 2062 PWs) bands (ev): -32.9290 -32.9290 -14.3474 -14.3474 -13.9981 -13.9981 -13.8930 -13.8930 -9.4670 -9.4670 -7.7163 -7.7163 -2.3576 -2.3576 1.2410 1.2410 1.5158 1.5158 1.5234 1.5234 5.2014 5.2014 5.2222 5.2222 6.5030 6.5030 6.9852 6.9852 7.0009 7.0009 10.4318 10.4318 k = 0.3286 0.1322 0.0846 ( 2062 PWs) bands (ev): -32.9290 -32.9290 -14.3467 -14.3467 -13.9976 -13.9976 -13.8930 -13.8930 -9.4895 -9.4895 -7.6748 -7.6748 -2.4099 -2.4099 1.2759 1.2759 1.5292 1.5292 1.5368 1.5368 5.1338 5.1338 5.1542 5.1542 6.4989 6.4989 7.0465 7.0465 7.0627 7.0627 10.3758 10.3758 k = 0.3143 0.1264 0.0809 ( 2071 PWs) bands (ev): -32.9291 -32.9291 -14.3461 -14.3461 -13.9971 -13.9971 -13.8930 -13.8930 -9.5123 -9.5123 -7.6318 -7.6318 -2.4643 -2.4643 1.3116 1.3116 1.5435 1.5435 1.5511 1.5511 5.0667 5.0667 5.0867 5.0867 6.4940 6.4940 7.1070 7.1070 7.1236 7.1236 10.3255 10.3255 k = 0.3000 0.1207 0.0772 ( 2071 PWs) bands (ev): -32.9291 -32.9291 -14.3454 -14.3454 -13.9966 -13.9966 -13.8930 -13.8930 -9.5351 -9.5351 -7.5875 -7.5875 -2.5203 -2.5203 1.3480 1.3480 1.5586 1.5586 1.5662 1.5662 5.0003 5.0003 5.0199 5.0199 6.4882 6.4882 7.1663 7.1663 7.1833 7.1833 10.2809 10.2809 k = 0.2857 0.1149 0.0735 ( 2065 PWs) bands (ev): -32.9291 -32.9291 -14.3446 -14.3446 -13.9960 -13.9960 -13.8930 -13.8930 -9.5577 -9.5577 -7.5423 -7.5423 -2.5775 -2.5775 1.3847 1.3847 1.5745 1.5745 1.5821 1.5821 4.9348 4.9348 4.9541 4.9541 6.4815 6.4815 7.2243 7.2243 7.2417 7.2417 10.2422 10.2422 k = 0.2714 0.1092 0.0699 ( 2077 PWs) bands (ev): -32.9291 -32.9291 -14.3440 -14.3440 -13.9955 -13.9955 -13.8930 -13.8930 -9.5800 -9.5800 -7.4965 -7.4965 -2.6356 -2.6356 1.4213 1.4213 1.5910 1.5910 1.5986 1.5986 4.8704 4.8704 4.8894 4.8894 6.4739 6.4739 7.2807 7.2807 7.2984 7.2984 10.2092 10.2092 k = 0.2571 0.1034 0.0662 ( 2077 PWs) bands (ev): -32.9291 -32.9291 -14.3432 -14.3432 -13.9949 -13.9949 -13.8930 -13.8930 -9.6019 -9.6019 -7.4504 -7.4504 -2.6942 -2.6942 1.4577 1.4577 1.6080 1.6080 1.6157 1.6157 4.8074 4.8074 4.8262 4.8262 6.4654 6.4654 7.3353 7.3353 7.3533 7.3533 10.1820 10.1820 k = 0.2429 0.0977 0.0625 ( 2077 PWs) bands (ev): -32.9292 -32.9292 -14.3425 -14.3425 -13.9943 -13.9943 -13.8930 -13.8930 -9.6231 -9.6231 -7.4042 -7.4042 -2.7527 -2.7527 1.4935 1.4935 1.6255 1.6255 1.6332 1.6332 4.7461 4.7461 4.7646 4.7646 6.4561 6.4561 7.3880 7.3880 7.4063 7.4063 10.1602 10.1602 k = 0.2286 0.0920 0.0588 ( 2080 PWs) bands (ev): -32.9292 -32.9292 -14.3417 -14.3417 -13.9937 -13.9937 -13.8930 -13.8930 -9.6437 -9.6437 -7.3582 -7.3582 -2.8109 -2.8109 1.5285 1.5285 1.6433 1.6433 1.6510 1.6510 4.6865 4.6865 4.7048 4.7048 6.4460 6.4460 7.4386 7.4386 7.4572 7.4572 10.1438 10.1438 k = 0.2143 0.0862 0.0552 ( 2080 PWs) bands (ev): -32.9292 -32.9292 -14.3410 -14.3410 -13.9931 -13.9931 -13.8930 -13.8930 -9.6634 -9.6634 -7.3128 -7.3128 -2.8683 -2.8683 1.5625 1.5625 1.6613 1.6613 1.6690 1.6690 4.6289 4.6289 4.6470 4.6470 6.4353 6.4353 7.4871 7.4871 7.5059 7.5059 10.1324 10.1324 k = 0.2000 0.0805 0.0515 ( 2080 PWs) bands (ev): -32.9292 -32.9292 -14.3403 -14.3403 -13.9925 -13.9925 -13.8930 -13.8930 -9.6823 -9.6823 -7.2682 -7.2682 -2.9246 -2.9246 1.5953 1.5953 1.6794 1.6794 1.6871 1.6871 4.5736 4.5736 4.5915 4.5915 6.4241 6.4241 7.5331 7.5331 7.5522 7.5522 10.1257 10.1257 k = 0.1857 0.0747 0.0478 ( 2080 PWs) bands (ev): -32.9292 -32.9292 -14.3396 -14.3396 -13.9919 -13.9919 -13.8930 -13.8930 -9.7001 -9.7001 -7.2247 -7.2247 -2.9793 -2.9793 1.6266 1.6266 1.6973 1.6973 1.7050 1.7050 4.5208 4.5208 4.5385 4.5385 6.4125 6.4125 7.5766 7.5766 7.5959 7.5959 10.1233 10.1233 k = 0.1714 0.0690 0.0441 ( 2080 PWs) bands (ev): -32.9292 -32.9292 -14.3389 -14.3389 -13.9914 -13.9914 -13.8930 -13.8930 -9.7169 -9.7169 -7.1826 -7.1826 -3.0321 -3.0321 1.6564 1.6564 1.7150 1.7150 1.7227 1.7227 4.4705 4.4705 4.4881 4.4881 6.4007 6.4007 7.6175 7.6175 7.6370 7.6370 10.1248 10.1248 k = 0.1571 0.0632 0.0404 ( 2068 PWs) bands (ev): -32.9292 -32.9292 -14.3382 -14.3382 -13.9908 -13.9908 -13.8930 -13.8930 -9.7325 -9.7325 -7.1422 -7.1422 -3.0826 -3.0826 1.6844 1.6844 1.7322 1.7322 1.7400 1.7400 4.4232 4.4232 4.4407 4.4407 6.3889 6.3889 7.6557 7.6557 7.6754 7.6754 10.1296 10.1296 k = 0.1429 0.0575 0.0368 ( 2074 PWs) bands (ev): -32.9293 -32.9293 -14.3377 -14.3377 -13.9903 -13.9903 -13.8930 -13.8930 -9.7469 -9.7469 -7.1039 -7.1039 -3.1304 -3.1304 1.7105 1.7105 1.7489 1.7489 1.7566 1.7566 4.3790 4.3790 4.3963 4.3963 6.3773 6.3773 7.6910 7.6910 7.7108 7.7108 10.1372 10.1372 k = 0.1286 0.0517 0.0331 ( 2074 PWs) bands (ev): -32.9293 -32.9293 -14.3371 -14.3371 -13.9899 -13.9899 -13.8930 -13.8930 -9.7602 -9.7602 -7.0680 -7.0680 -3.1751 -3.1751 1.7345 1.7345 1.7647 1.7647 1.7724 1.7724 4.3380 4.3380 4.3553 4.3553 6.3661 6.3661 7.7232 7.7232 7.7433 7.7433 10.1469 10.1469 k = 0.1143 0.0460 0.0294 ( 2074 PWs) bands (ev): -32.9293 -32.9293 -14.3366 -14.3366 -13.9894 -13.9894 -13.8930 -13.8930 -9.7721 -9.7721 -7.0348 -7.0348 -3.2163 -3.2163 1.7563 1.7563 1.7795 1.7795 1.7873 1.7873 4.3007 4.3007 4.3178 4.3178 6.3554 6.3554 7.7524 7.7524 7.7726 7.7726 10.1582 10.1582 k = 0.1000 0.0402 0.0257 ( 2062 PWs) bands (ev): -32.9293 -32.9293 -14.3361 -14.3361 -13.9890 -13.9890 -13.8930 -13.8930 -9.7827 -9.7827 -7.0046 -7.0046 -3.2536 -3.2536 1.7759 1.7759 1.7932 1.7932 1.8009 1.8009 4.2671 4.2671 4.2841 4.2841 6.3456 6.3456 7.7784 7.7784 7.7987 7.7987 10.1704 10.1704 k = 0.0857 0.0345 0.0221 ( 2065 PWs) bands (ev): -32.9293 -32.9293 -14.3357 -14.3357 -13.9886 -13.9886 -13.8930 -13.8930 -9.7920 -9.7920 -6.9777 -6.9777 -3.2869 -3.2869 1.7930 1.7930 1.8055 1.8055 1.8132 1.8132 4.2374 4.2374 4.2544 4.2544 6.3365 6.3365 7.8011 7.8011 7.8216 7.8216 10.1827 10.1827 k = 0.0714 0.0287 0.0184 ( 2065 PWs) bands (ev): -32.9293 -32.9293 -14.3353 -14.3353 -13.9883 -13.9883 -13.8930 -13.8930 -9.7999 -9.7999 -6.9543 -6.9543 -3.3156 -3.3156 1.8077 1.8077 1.8162 1.8162 1.8240 1.8240 4.2120 4.2120 4.2289 4.2289 6.3286 6.3286 7.8205 7.8205 7.8410 7.8410 10.1946 10.1946 k = 0.0571 0.0230 0.0147 ( 2071 PWs) bands (ev): -32.9293 -32.9293 -14.3351 -14.3351 -13.9881 -13.9881 -13.8930 -13.8930 -9.8063 -9.8063 -6.9348 -6.9348 -3.3395 -3.3395 1.8198 1.8198 1.8253 1.8253 1.8330 1.8330 4.1909 4.1909 4.2077 4.2077 6.3220 6.3220 7.8364 7.8364 7.8570 7.8570 10.2053 10.2053 k = 0.0429 0.0172 0.0110 ( 2071 PWs) bands (ev): -32.9293 -32.9293 -14.3349 -14.3349 -13.9879 -13.9879 -13.8930 -13.8930 -9.8114 -9.8114 -6.9194 -6.9194 -3.3584 -3.3584 1.8293 1.8293 1.8324 1.8324 1.8402 1.8402 4.1743 4.1743 4.1911 4.1911 6.3166 6.3166 7.8489 7.8489 7.8695 7.8695 10.2143 10.2143 k = 0.0286 0.0115 0.0074 ( 2062 PWs) bands (ev): -32.9293 -32.9293 -14.3346 -14.3346 -13.9877 -13.9877 -13.8930 -13.8930 -9.8150 -9.8150 -6.9083 -6.9083 -3.3720 -3.3720 1.8361 1.8361 1.8377 1.8377 1.8455 1.8455 4.1624 4.1624 4.1791 4.1791 6.3128 6.3128 7.8578 7.8578 7.8785 7.8785 10.2211 10.2211 k = 0.0143 0.0057 0.0037 ( 2053 PWs) bands (ev): -32.9293 -32.9293 -14.3345 -14.3345 -13.9876 -13.9876 -13.8930 -13.8930 -9.8172 -9.8172 -6.9016 -6.9016 -3.3802 -3.3802 1.8402 1.8402 1.8408 1.8408 1.8486 1.8486 4.1552 4.1552 4.1719 4.1719 6.3105 6.3105 7.8632 7.8632 7.8839 7.8839 10.2254 10.2254 k = 0.0000 0.0000 0.0000 ( 2047 PWs) bands (ev): -32.9293 -32.9293 -14.3344 -14.3344 -13.9875 -13.9875 -13.8929 -13.8929 -9.8179 -9.8179 -6.8993 -6.8993 -3.3830 -3.3830 1.8417 1.8417 1.8418 1.8418 1.8497 1.8497 4.1527 4.1527 4.1695 4.1695 6.3097 6.3097 7.8650 7.8650 7.8858 7.8858 10.2268 10.2268 k = 0.0000 0.0000 0.0000 ( 2047 PWs) bands (ev): -32.9293 -32.9293 -14.3344 -14.3344 -13.9875 -13.9875 -13.8929 -13.8929 -9.8179 -9.8179 -6.8993 -6.8993 -3.3830 -3.3830 1.8417 1.8417 1.8418 1.8418 1.8497 1.8497 4.1527 4.1527 4.1695 4.1695 6.3097 6.3097 7.8650 7.8650 7.8858 7.8858 10.2268 10.2268 k = 0.0060-0.0062-0.0135 ( 2049 PWs) bands (ev): -32.9293 -32.9293 -14.3346 -14.3346 -13.9878 -13.9878 -13.8935 -13.8935 -9.8164 -9.8164 -6.9002 -6.9002 -3.3824 -3.3824 1.7857 1.7857 1.8468 1.8468 1.9040 1.9040 4.1503 4.1503 4.1674 4.1674 6.3118 6.3118 7.8635 7.8635 7.8843 7.8843 10.2293 10.2293 k = 0.0119-0.0124-0.0270 ( 2055 PWs) bands (ev): -32.9292 -32.9292 -14.3351 -14.3351 -13.9886 -13.9886 -13.8951 -13.8951 -9.8117 -9.8117 -6.9031 -6.9031 -3.3807 -3.3807 1.7301 1.7301 1.8499 1.8499 1.9663 1.9663 4.1415 4.1415 4.1625 4.1625 6.3182 6.3182 7.8583 7.8583 7.8805 7.8805 10.2368 10.2368 k = 0.0179-0.0187-0.0404 ( 2061 PWs) bands (ev): -32.9290 -32.9290 -14.3359 -14.3359 -13.9900 -13.9900 -13.8977 -13.8977 -9.8040 -9.8040 -6.9078 -6.9078 -3.3779 -3.3779 1.6767 1.6767 1.8550 1.8550 2.0308 2.0308 4.1242 4.1242 4.1572 4.1572 6.3286 6.3286 7.8483 7.8483 7.8758 7.8758 10.2491 10.2491 k = 0.0239-0.0249-0.0539 ( 2065 PWs) bands (ev): -32.9288 -32.9288 -14.3371 -14.3371 -13.9919 -13.9919 -13.9012 -13.9012 -9.7932 -9.7932 -6.9143 -6.9143 -3.3739 -3.3739 1.6255 1.6255 1.8622 1.8622 2.0974 2.0974 4.0988 4.0988 4.1515 4.1515 6.3428 6.3428 7.8328 7.8328 7.8708 7.8708 10.2661 10.2661 k = 0.0299-0.0311-0.0674 ( 2067 PWs) bands (ev): -32.9285 -32.9285 -14.3387 -14.3387 -13.9945 -13.9945 -13.9054 -13.9054 -9.7795 -9.7795 -6.9226 -6.9226 -3.3689 -3.3689 1.5765 1.5765 1.8713 1.8713 2.1662 2.1662 4.0663 4.0663 4.1450 4.1450 6.3602 6.3602 7.8121 7.8121 7.8656 7.8656 10.2876 10.2876 k = 0.0358-0.0373-0.0809 ( 2067 PWs) bands (ev): -32.9282 -32.9282 -14.3406 -14.3406 -13.9978 -13.9978 -13.9103 -13.9103 -9.7629 -9.7629 -6.9327 -6.9327 -3.3627 -3.3627 1.5298 1.5298 1.8825 1.8825 2.2369 2.2369 4.0275 4.0275 4.1374 4.1374 6.3804 6.3804 7.7866 7.7866 7.8598 7.8598 10.3133 10.3133 k = 0.0418-0.0435-0.0943 ( 2067 PWs) bands (ev): -32.9278 -32.9278 -14.3430 -14.3430 -14.0018 -14.0018 -13.9155 -13.9155 -9.7435 -9.7435 -6.9445 -6.9445 -3.3554 -3.3554 1.4852 1.4852 1.8955 1.8955 2.3097 2.3097 3.9831 3.9831 4.1287 4.1287 6.4029 6.4029 7.7569 7.7569 7.8534 7.8534 10.3430 10.3430 k = 0.0478-0.0498-0.1078 ( 2063 PWs) bands (ev): -32.9273 -32.9273 -14.3458 -14.3458 -14.0067 -14.0067 -13.9210 -13.9210 -9.7214 -9.7214 -6.9578 -6.9578 -3.3471 -3.3471 1.4427 1.4427 1.9103 1.9103 2.3843 2.3843 3.9338 3.9338 4.1188 4.1188 6.4272 6.4272 7.7233 7.7233 7.8462 7.8462 10.3764 10.3764 k = 0.0537-0.0560-0.1213 ( 2067 PWs) bands (ev): -32.9268 -32.9268 -14.3492 -14.3492 -14.0125 -14.0125 -13.9265 -13.9265 -9.6968 -9.6968 -6.9727 -6.9727 -3.3377 -3.3377 1.4023 1.4023 1.9269 1.9269 2.4607 2.4607 3.8801 3.8801 4.1078 4.1078 6.4527 6.4527 7.6862 7.6862 7.8382 7.8382 10.4130 10.4130 k = 0.0597-0.0622-0.1348 ( 2067 PWs) bands (ev): -32.9263 -32.9263 -14.3532 -14.3532 -14.0192 -14.0192 -13.9320 -13.9320 -9.6698 -9.6698 -6.9890 -6.9890 -3.3272 -3.3272 1.3640 1.3640 1.9451 1.9451 2.5387 2.5387 3.8228 3.8228 4.0957 4.0957 6.4790 6.4790 7.6458 7.6458 7.8295 7.8295 10.4526 10.4526 k = 0.0657-0.0684-0.1483 ( 2071 PWs) bands (ev): -32.9257 -32.9257 -14.3578 -14.3578 -14.0268 -14.0268 -13.9372 -13.9372 -9.6405 -9.6405 -7.0067 -7.0067 -3.3158 -3.3158 1.3276 1.3276 1.9649 1.9649 2.6183 2.6183 3.7625 3.7625 4.0826 4.0826 6.5055 6.5055 7.6027 7.6027 7.8200 7.8200 10.4947 10.4947 k = 0.0717-0.0747-0.1617 ( 2071 PWs) bands (ev): -32.9250 -32.9250 -14.3632 -14.3632 -14.0350 -14.0350 -13.9421 -13.9421 -9.6091 -9.6091 -7.0256 -7.0256 -3.3034 -3.3034 1.2932 1.2932 1.9862 1.9862 2.6993 2.6993 3.6996 3.6996 4.0685 4.0685 6.5320 6.5320 7.5572 7.5572 7.8097 7.8097 10.5392 10.5392 k = 0.0776-0.0809-0.1752 ( 2069 PWs) bands (ev): -32.9243 -32.9243 -14.3692 -14.3692 -14.0438 -14.0438 -13.9468 -13.9468 -9.5758 -9.5758 -7.0457 -7.0457 -3.2900 -3.2900 1.2607 1.2607 2.0087 2.0087 2.7816 2.7816 3.6348 3.6348 4.0535 4.0535 6.5579 6.5579 7.5095 7.5095 7.7988 7.7988 10.5855 10.5855 k = 0.0836-0.0871-0.1887 ( 2069 PWs) bands (ev): -32.9235 -32.9235 -14.3761 -14.3761 -14.0530 -14.0530 -13.9511 -13.9511 -9.5407 -9.5407 -7.0668 -7.0668 -3.2758 -3.2758 1.2300 1.2300 2.0323 2.0323 2.8649 2.8649 3.5686 3.5686 4.0378 4.0378 6.5828 6.5828 7.4602 7.4602 7.7871 7.7871 10.6334 10.6334 k = 0.0896-0.0933-0.2022 ( 2065 PWs) bands (ev): -32.9227 -32.9227 -14.3837 -14.3837 -14.0624 -14.0624 -13.9552 -13.9552 -9.5040 -9.5040 -7.0887 -7.0887 -3.2606 -3.2606 1.2011 1.2011 2.0569 2.0569 2.9492 2.9492 3.5014 3.5014 4.0214 4.0214 6.6065 6.6065 7.4096 7.4096 7.7748 7.7748 10.6825 10.6825 k = 0.0956-0.0995-0.2156 ( 2065 PWs) bands (ev): -32.9219 -32.9219 -14.3923 -14.3923 -14.0719 -14.0719 -13.9592 -13.9592 -9.4658 -9.4658 -7.1115 -7.1115 -3.2446 -3.2446 1.1739 1.1739 2.0821 2.0821 3.0341 3.0341 3.4338 3.4338 4.0044 4.0044 6.6283 6.6283 7.3583 7.3583 7.7618 7.7618 10.7325 10.7325 k = 0.1015-0.1058-0.2291 ( 2065 PWs) bands (ev): -32.9210 -32.9210 -14.4017 -14.4017 -14.0812 -14.0812 -13.9630 -13.9630 -9.4264 -9.4264 -7.1349 -7.1349 -3.2278 -3.2278 1.1483 1.1483 2.1077 2.1077 3.1195 3.1195 3.3664 3.3664 3.9870 3.9870 6.6480 6.6480 7.3068 7.3068 7.7482 7.7482 10.7832 10.7832 k = 0.1075-0.1120-0.2426 ( 2065 PWs) bands (ev): -32.9201 -32.9201 -14.4119 -14.4119 -14.0902 -14.0902 -13.9667 -13.9667 -9.3858 -9.3858 -7.1589 -7.1589 -3.2103 -3.2103 1.1243 1.1243 2.1334 2.1334 3.2049 3.2049 3.2996 3.2996 3.9693 3.9693 6.6650 6.6650 7.2558 7.2558 7.7341 7.7341 10.8341 10.8341 k = 0.1135-0.1182-0.2561 ( 2064 PWs) bands (ev): -32.9192 -32.9192 -14.4229 -14.4229 -14.0989 -14.0989 -13.9703 -13.9703 -9.3443 -9.3443 -7.1833 -7.1833 -3.1920 -3.1920 1.1018 1.1018 2.1588 2.1588 3.2336 3.2336 3.2905 3.2905 3.9517 3.9517 6.6785 6.6785 7.2060 7.2060 7.7195 7.7195 10.8851 10.8851 k = 0.1194-0.1244-0.2696 ( 2062 PWs) bands (ev): -32.9183 -32.9183 -14.4347 -14.4347 -14.1073 -14.1073 -13.9739 -13.9739 -9.3021 -9.3021 -7.2080 -7.2080 -3.1731 -3.1731 1.0808 1.0808 2.1833 2.1833 3.1698 3.1698 3.3750 3.3750 3.9345 3.9345 6.6878 6.6878 7.1586 7.1586 7.7045 7.7045 10.9360 10.9360 k = 0.1254-0.1306-0.2830 ( 2064 PWs) bands (ev): -32.9173 -32.9173 -14.4471 -14.4471 -14.1152 -14.1152 -13.9774 -13.9774 -9.2592 -9.2592 -7.2329 -7.2329 -3.1535 -3.1535 1.0612 1.0612 2.2062 2.2062 3.1085 3.1085 3.4579 3.4579 3.9184 3.9184 6.6918 6.6918 7.1148 7.1148 7.6890 7.6890 10.9864 10.9864 k = 0.1314-0.1369-0.2965 ( 2058 PWs) bands (ev): -32.9163 -32.9163 -14.4599 -14.4599 -14.1226 -14.1226 -13.9810 -13.9810 -9.2159 -9.2159 -7.2579 -7.2579 -3.1334 -3.1334 1.0430 1.0430 2.2269 2.2269 3.0506 3.0506 3.5378 3.5378 3.9048 3.9048 6.6891 6.6891 7.0761 7.0761 7.6732 7.6732 11.0363 11.0363 k = 0.1374-0.1431-0.3100 ( 2062 PWs) bands (ev): -32.9154 -32.9154 -14.4732 -14.4732 -14.1297 -14.1297 -13.9845 -13.9845 -9.1724 -9.1724 -7.2828 -7.2828 -3.1127 -3.1127 1.0260 1.0260 2.2442 2.2442 2.9971 2.9971 3.6117 3.6117 3.8966 3.8966 6.6786 6.6786 7.0439 7.0439 7.6571 7.6571 11.0853 11.0853 k = 0.1433-0.1493-0.3235 ( 2066 PWs) bands (ev): -32.9144 -32.9144 -14.4868 -14.4868 -14.1365 -14.1365 -13.9881 -13.9881 -9.1287 -9.1287 -7.3076 -7.3076 -3.0916 -3.0916 1.0102 1.0102 2.2570 2.2570 2.9494 2.9494 3.6731 3.6731 3.8998 3.8998 6.6596 6.6596 7.0191 7.0191 7.6407 7.6407 11.1334 11.1334 k = 0.1493-0.1555-0.3369 ( 2064 PWs) bands (ev): -32.9134 -32.9134 -14.5005 -14.5005 -14.1429 -14.1429 -13.9916 -13.9916 -9.0851 -9.0851 -7.3321 -7.3321 -3.0700 -3.0700 0.9956 0.9956 2.2638 2.2638 2.9087 2.9087 3.7120 3.7120 3.9245 3.9245 6.6326 6.6326 7.0017 7.0017 7.6242 7.6242 11.1803 11.1803 k = 0.1553-0.1617-0.3504 ( 2066 PWs) bands (ev): -32.9124 -32.9124 -14.5142 -14.5142 -14.1492 -14.1492 -13.9951 -13.9951 -9.0416 -9.0416 -7.3562 -7.3562 -3.0481 -3.0481 0.9822 0.9822 2.2633 2.2633 2.8765 2.8765 3.7251 3.7251 3.9738 3.9738 6.5988 6.5988 6.9904 6.9904 7.6075 7.6075 11.1912 11.1912 k = 0.1612-0.1680-0.3639 ( 2066 PWs) bands (ev): -32.9114 -32.9114 -14.5277 -14.5277 -14.1553 -14.1553 -13.9986 -13.9986 -8.9986 -8.9986 -7.3800 -7.3800 -3.0259 -3.0259 0.9698 0.9698 2.2546 2.2546 2.8536 2.8536 3.7213 3.7213 4.0387 4.0387 6.5601 6.5601 6.9838 6.9838 7.5908 7.5908 11.1862 11.1862 k = 0.1672-0.1742-0.3774 ( 2070 PWs) bands (ev): -32.9104 -32.9104 -14.5411 -14.5411 -14.1614 -14.1614 -14.0020 -14.0020 -8.9560 -8.9560 -7.4031 -7.4031 -3.0034 -3.0034 0.9584 0.9584 2.2375 2.2375 2.8402 2.8402 3.7092 3.7092 4.1102 4.1102 6.5181 6.5181 6.9803 6.9803 7.5741 7.5741 11.1823 11.1823 k = 0.1732-0.1804-0.3909 ( 2070 PWs) bands (ev): -32.9094 -32.9094 -14.5540 -14.5540 -14.1675 -14.1675 -14.0054 -14.0054 -8.9140 -8.9140 -7.4256 -7.4256 -2.9808 -2.9808 0.9481 0.9481 2.2124 2.2124 2.8357 2.8357 3.6933 3.6933 4.1839 4.1839 6.4745 6.4745 6.9789 6.9789 7.5575 7.5575 11.1795 11.1795 k = 0.1792-0.1866-0.4043 ( 2068 PWs) bands (ev): -32.9085 -32.9085 -14.5665 -14.5665 -14.1736 -14.1736 -14.0086 -14.0086 -8.8729 -8.8729 -7.4475 -7.4475 -2.9580 -2.9580 0.9386 0.9386 2.1808 2.1808 2.8387 2.8387 3.6753 3.6753 4.2577 4.2577 6.4303 6.4303 6.9786 6.9786 7.5411 7.5411 11.1778 11.1778 k = 0.1851-0.1928-0.4178 ( 2070 PWs) bands (ev): -32.9075 -32.9075 -14.5785 -14.5785 -14.1799 -14.1799 -14.0118 -14.0118 -8.8326 -8.8326 -7.4685 -7.4685 -2.9351 -2.9351 0.9301 0.9301 2.1441 2.1441 2.8476 2.8476 3.6564 3.6564 4.3305 4.3305 6.3863 6.3863 6.9788 6.9788 7.5250 7.5250 11.1772 11.1772 k = 0.1911-0.1991-0.4313 ( 2074 PWs) bands (ev): -32.9066 -32.9066 -14.5898 -14.5898 -14.1864 -14.1864 -14.0149 -14.0149 -8.7934 -8.7934 -7.4887 -7.4887 -2.9123 -2.9123 0.9225 0.9225 2.1039 2.1039 2.8610 2.8610 3.6369 3.6369 4.4014 4.4014 6.3432 6.3432 6.9793 6.9793 7.5092 7.5092 11.1776 11.1776 k = 0.1971-0.2053-0.4448 ( 2080 PWs) bands (ev): -32.9057 -32.9057 -14.6004 -14.6004 -14.1931 -14.1931 -14.0178 -14.0178 -8.7553 -8.7553 -7.5079 -7.5079 -2.8895 -2.8895 0.9156 0.9156 2.0615 2.0615 2.8773 2.8773 3.6171 3.6171 4.4702 4.4702 6.3014 6.3014 6.9797 6.9797 7.4937 7.4937 11.1791 11.1791 k = 0.2030-0.2115-0.4582 ( 2078 PWs) bands (ev): -32.9048 -32.9048 -14.6101 -14.6101 -14.2001 -14.2001 -14.0206 -14.0206 -8.7186 -8.7186 -7.5262 -7.5262 -2.8668 -2.8668 0.9096 0.9096 2.0178 2.0178 2.8956 2.8956 3.5973 3.5973 4.5364 4.5364 6.2613 6.2613 6.9800 6.9800 7.4788 7.4788 11.1816 11.1816 k = 0.2090-0.2177-0.4717 ( 2076 PWs) bands (ev): -32.9040 -32.9040 -14.6191 -14.6191 -14.2073 -14.2073 -14.0233 -14.0233 -8.6832 -8.6832 -7.5435 -7.5435 -2.8443 -2.8443 0.9043 0.9043 1.9737 1.9737 2.9151 2.9151 3.5776 3.5776 4.5996 4.5996 6.2232 6.2232 6.9801 6.9801 7.4644 7.4644 11.1852 11.1852 k = 0.2150-0.2240-0.4852 ( 2076 PWs) bands (ev): -32.9032 -32.9032 -14.6271 -14.6271 -14.2148 -14.2148 -14.0258 -14.0258 -8.6493 -8.6493 -7.5598 -7.5598 -2.8221 -2.8221 0.8998 0.8998 1.9298 1.9298 2.9351 2.9351 3.5582 3.5582 4.6598 4.6598 6.1873 6.1873 6.9800 6.9800 7.4506 7.4506 11.1898 11.1898 k = 0.2210-0.2302-0.4987 ( 2074 PWs) bands (ev): -32.9024 -32.9024 -14.6342 -14.6342 -14.2227 -14.2227 -14.0281 -14.0281 -8.6170 -8.6170 -7.5749 -7.5749 -2.8003 -2.8003 0.8960 0.8960 1.8866 1.8866 2.9552 2.9552 3.5389 3.5389 4.7165 4.7165 6.1538 6.1538 6.9797 6.9797 7.4375 7.4375 11.1954 11.1954 k = 0.2269-0.2364-0.5122 ( 2074 PWs) bands (ev): -32.9016 -32.9016 -14.6404 -14.6404 -14.2308 -14.2308 -14.0303 -14.0303 -8.5864 -8.5864 -7.5889 -7.5889 -2.7788 -2.7788 0.8928 0.8928 1.8443 1.8443 2.9750 2.9750 3.5201 3.5201 4.7697 4.7697 6.1226 6.1226 6.9791 6.9791 7.4251 7.4251 11.2019 11.2019 k = 0.2329-0.2426-0.5256 ( 2072 PWs) bands (ev): -32.9009 -32.9009 -14.6456 -14.6456 -14.2393 -14.2393 -14.0323 -14.0323 -8.5576 -8.5576 -7.6018 -7.6018 -2.7579 -2.7579 0.8904 0.8904 1.8034 1.8034 2.9944 2.9944 3.5016 3.5016 4.8193 4.8193 6.0940 6.0940 6.9785 6.9785 7.4134 7.4134 11.2094 11.2094 k = 0.2389-0.2488-0.5391 ( 2072 PWs) bands (ev): -32.9002 -32.9002 -14.6499 -14.6499 -14.2480 -14.2480 -14.0342 -14.0342 -8.5307 -8.5307 -7.6136 -7.6136 -2.7375 -2.7375 0.8885 0.8885 1.7641 1.7641 3.0130 3.0130 3.4835 3.4835 4.8650 4.8650 6.0680 6.0680 6.9778 6.9778 7.4026 7.4026 11.2178 11.2178 k = 0.2448-0.2551-0.5526 ( 2072 PWs) bands (ev): -32.8996 -32.8996 -14.6532 -14.6532 -14.2569 -14.2569 -14.0360 -14.0360 -8.5057 -8.5057 -7.6242 -7.6242 -2.7178 -2.7178 0.8873 0.8873 1.7266 1.7266 3.0310 3.0310 3.4659 3.4659 4.9067 4.9067 6.0444 6.0444 6.9770 6.9770 7.3924 7.3924 11.2270 11.2270 k = 0.2508-0.2613-0.5661 ( 2074 PWs) bands (ev): -32.8990 -32.8990 -14.6555 -14.6555 -14.2661 -14.2661 -14.0376 -14.0376 -8.4827 -8.4827 -7.6336 -7.6336 -2.6988 -2.6988 0.8866 0.8866 1.6910 1.6910 3.0481 3.0481 3.4487 3.4487 4.9446 4.9446 6.0234 6.0234 6.9763 6.9763 7.3831 7.3831 11.2369 11.2369 k = 0.2568-0.2675-0.5796 ( 2070 PWs) bands (ev): -32.8985 -32.8985 -14.6569 -14.6569 -14.2753 -14.2753 -14.0391 -14.0391 -8.4617 -8.4617 -7.6419 -7.6419 -2.6806 -2.6806 0.8866 0.8866 1.6576 1.6576 3.0644 3.0644 3.4321 3.4321 4.9784 4.9784 6.0048 6.0048 6.9756 6.9756 7.3745 7.3745 11.2477 11.2477 k = 0.2628-0.2737-0.5930 ( 2068 PWs) bands (ev): -32.8980 -32.8980 -14.6574 -14.6574 -14.2847 -14.2847 -14.0404 -14.0404 -8.4428 -8.4428 -7.6490 -7.6490 -2.6634 -2.6634 0.8870 0.8870 1.6264 1.6264 3.0798 3.0798 3.4160 3.4160 5.0083 5.0083 5.9886 5.9886 6.9750 6.9750 7.3665 7.3665 11.2590 11.2590 k = 0.2687-0.2799-0.6065 ( 2066 PWs) bands (ev): -32.8975 -32.8975 -14.6571 -14.6571 -14.2940 -14.2940 -14.0417 -14.0417 -8.4261 -8.4261 -7.6549 -7.6549 -2.6471 -2.6471 0.8881 0.8881 1.5977 1.5977 3.0945 3.0945 3.4004 3.4004 5.0342 5.0342 5.9747 5.9747 6.9745 6.9745 7.3592 7.3592 11.2710 11.2710 k = 0.2747-0.2862-0.6200 ( 2064 PWs) bands (ev): -32.8971 -32.8971 -14.6560 -14.6560 -14.3032 -14.3032 -14.0429 -14.0429 -8.4114 -8.4114 -7.6598 -7.6598 -2.6318 -2.6318 0.8896 0.8896 1.5716 1.5716 3.1083 3.1083 3.3854 3.3854 5.0562 5.0562 5.9631 5.9631 6.9740 6.9740 7.3524 7.3524 11.2835 11.2835 k = 0.2807-0.2924-0.6335 ( 2064 PWs) bands (ev): -32.8967 -32.8967 -14.6543 -14.6543 -14.3123 -14.3123 -14.0439 -14.0439 -8.3989 -8.3989 -7.6636 -7.6636 -2.6177 -2.6177 0.8916 0.8916 1.5482 1.5482 3.1214 3.1214 3.3709 3.3709 5.0745 5.0745 5.9537 5.9537 6.9736 6.9736 7.3460 7.3460 11.2966 11.2966 k = 0.2867-0.2986-0.6469 ( 2064 PWs) bands (ev): -32.8964 -32.8964 -14.6519 -14.6519 -14.3211 -14.3211 -14.0449 -14.0449 -8.3886 -8.3886 -7.6663 -7.6663 -2.6049 -2.6049 0.8941 0.8941 1.5276 1.5276 3.1337 3.1337 3.3571 3.3571 5.0891 5.0891 5.9463 5.9463 6.9733 6.9733 7.3400 7.3400 11.3101 11.3101 k = 0.2926-0.3048-0.6604 ( 2068 PWs) bands (ev): -32.8961 -32.8961 -14.6492 -14.6492 -14.3295 -14.3295 -14.0458 -14.0458 -8.3804 -8.3804 -7.6680 -7.6680 -2.5933 -2.5933 0.8971 0.8971 1.5100 1.5100 3.1453 3.1453 3.3438 3.3438 5.1002 5.1002 5.9410 5.9410 6.9729 6.9729 7.3342 7.3342 11.3239 11.3239 k = 0.2986-0.3110-0.6739 ( 2066 PWs) bands (ev): -32.8959 -32.8959 -14.6460 -14.6460 -14.3373 -14.3373 -14.0466 -14.0466 -8.3743 -8.3743 -7.6688 -7.6688 -2.5831 -2.5831 0.9006 0.9006 1.4956 1.4956 3.1562 3.1562 3.3311 3.3311 5.1080 5.1080 5.9378 5.9378 6.9724 6.9724 7.3285 7.3285 11.3382 11.3382 k = 0.3046-0.3173-0.6874 ( 2064 PWs) bands (ev): -32.8957 -32.8957 -14.6428 -14.6428 -14.3444 -14.3444 -14.0473 -14.0473 -8.3703 -8.3703 -7.6686 -7.6686 -2.5742 -2.5742 0.9044 0.9044 1.4843 1.4843 3.1665 3.1665 3.3190 3.3190 5.1126 5.1126 5.9365 5.9365 6.9717 6.9717 7.3229 7.3229 11.3528 11.3529 k = 0.3105-0.3235-0.7009 ( 2066 PWs) bands (ev): -32.8955 -32.8955 -14.6396 -14.6396 -14.3506 -14.3506 -14.0479 -14.0479 -8.3683 -8.3683 -7.6675 -7.6675 -2.5668 -2.5668 0.9087 0.9087 1.4763 1.4763 3.1759 3.1759 3.3075 3.3075 5.1143 5.1143 5.9371 5.9371 6.9707 6.9707 7.3171 7.3171 11.3678 11.3678 k = 0.3165-0.3297-0.7143 ( 2070 PWs) bands (ev): -32.8954 -32.8954 -14.6367 -14.6367 -14.3557 -14.3557 -14.0485 -14.0485 -8.3683 -8.3683 -7.6656 -7.6656 -2.5609 -2.5609 0.9133 0.9133 1.4717 1.4717 3.1847 3.1847 3.2965 3.2965 5.1133 5.1133 5.9397 5.9397 6.9694 6.9694 7.3112 7.3112 11.3831 11.3831 k = 0.3225-0.3359-0.7278 ( 2078 PWs) bands (ev): -32.8953 -32.8953 -14.6342 -14.6342 -14.3596 -14.3596 -14.0490 -14.0490 -8.3702 -8.3702 -7.6629 -7.6629 -2.5565 -2.5565 0.9183 0.9183 1.4706 1.4706 3.1926 3.1926 3.2862 3.2862 5.1098 5.1098 5.9442 5.9442 6.9676 6.9676 7.3049 7.3049 11.3986 11.3986 k = 0.3285-0.3422-0.7413 ( 2078 PWs) bands (ev): -32.8953 -32.8953 -14.6324 -14.6324 -14.3620 -14.3620 -14.0493 -14.0493 -8.3739 -8.3739 -7.6594 -7.6594 -2.5536 -2.5536 0.9237 0.9237 1.4730 1.4730 3.1996 3.1996 3.2764 3.2764 5.1039 5.1039 5.9507 5.9507 6.9652 6.9652 7.2982 7.2982 11.4146 11.4146 k = 0.3344-0.3484-0.7548 ( 2078 PWs) bands (ev): -32.8953 -32.8953 -14.6314 -14.6314 -14.3628 -14.3628 -14.0495 -14.0495 -8.3794 -8.3794 -7.6553 -7.6553 -2.5521 -2.5521 0.9293 0.9293 1.4790 1.4790 3.2057 3.2057 3.2672 3.2672 5.0960 5.0960 5.9591 5.9591 6.9621 6.9621 7.2912 7.2912 11.4310 11.4310 k = 0.3404-0.3546-0.7682 ( 2076 PWs) bands (ev): -32.8953 -32.8953 -14.6313 -14.6313 -14.3619 -14.3619 -14.0496 -14.0496 -8.3866 -8.3866 -7.6506 -7.6506 -2.5521 -2.5521 0.9353 0.9353 1.4885 1.4885 3.2107 3.2107 3.2586 3.2586 5.0862 5.0862 5.9694 5.9694 6.9583 6.9583 7.2836 7.2836 11.4478 11.4478 k = 0.3464-0.3608-0.7817 ( 2076 PWs) bands (ev): -32.8953 -32.8953 -14.6324 -14.6324 -14.3593 -14.3593 -14.0496 -14.0496 -8.3952 -8.3952 -7.6453 -7.6453 -2.5535 -2.5535 0.9415 0.9415 1.5016 1.5016 3.2146 3.2146 3.2506 3.2506 5.0747 5.0747 5.9818 5.9818 6.9537 6.9537 7.2755 7.2755 11.4652 11.4652 k = 0.3523-0.3670-0.7952 ( 2080 PWs) bands (ev): -32.8954 -32.8954 -14.6345 -14.6345 -14.3551 -14.3551 -14.0495 -14.0495 -8.4053 -8.4053 -7.6395 -7.6395 -2.5563 -2.5563 0.9480 0.9480 1.5182 1.5182 3.2172 3.2172 3.2431 3.2431 5.0617 5.0617 5.9960 5.9960 6.9481 6.9481 7.2670 7.2670 11.4830 11.4830 k = 0.6477-0.1659-0.6665 ( 2080 PWs) bands (ev): -32.8954 -32.8954 -14.6345 -14.6345 -14.3551 -14.3551 -14.0495 -14.0495 -8.4053 -8.4053 -7.6395 -7.6395 -2.5563 -2.5563 0.9480 0.9480 1.5182 1.5182 3.2172 3.2172 3.2431 3.2431 5.0617 5.0617 5.9960 5.9960 6.9481 6.9481 7.2670 7.2670 11.4830 11.4830 k = 0.6418-0.1512-0.6665 ( 2074 PWs) bands (ev): -32.8955 -32.8955 -14.6376 -14.6376 -14.3493 -14.3493 -14.0491 -14.0491 -8.4166 -8.4166 -7.6334 -7.6334 -2.5603 -2.5603 0.9546 0.9546 1.5381 1.5381 3.2184 3.2184 3.2364 3.2364 5.0477 5.0477 6.0120 6.0120 6.9417 6.9417 7.2580 7.2580 11.5014 11.5014 k = 0.6358-0.1365-0.6665 ( 2074 PWs) bands (ev): -32.8956 -32.8956 -14.6416 -14.6416 -14.3422 -14.3422 -14.0486 -14.0486 -8.4290 -8.4290 -7.6270 -7.6270 -2.5654 -2.5654 0.9613 0.9613 1.5612 1.5612 3.2180 3.2180 3.2303 3.2303 5.0326 5.0326 6.0299 6.0299 6.9343 6.9343 7.2485 7.2485 11.5203 11.5203 k = 0.6299-0.1218-0.6665 ( 2066 PWs) bands (ev): -32.8958 -32.8958 -14.6463 -14.6463 -14.3338 -14.3338 -14.0479 -14.0479 -8.4425 -8.4425 -7.6202 -7.6202 -2.5716 -2.5716 0.9682 0.9682 1.5875 1.5875 3.2159 3.2159 3.2248 3.2248 5.0166 5.0166 6.0495 6.0495 6.9259 6.9259 7.2385 7.2385 11.5401 11.5401 k = 0.6240-0.1072-0.6665 ( 2066 PWs) bands (ev): -32.8959 -32.8959 -14.6518 -14.6518 -14.3246 -14.3246 -14.0469 -14.0469 -8.4568 -8.4568 -7.6132 -7.6132 -2.5787 -2.5787 0.9752 0.9752 1.6168 1.6168 3.2122 3.2122 3.2198 3.2198 4.9999 4.9999 6.0709 6.0709 6.9165 6.9165 7.2281 7.2281 11.5605 11.5605 k = 0.6181-0.0925-0.6665 ( 2064 PWs) bands (ev): -32.8961 -32.8961 -14.6578 -14.6578 -14.3145 -14.3145 -14.0457 -14.0457 -8.4718 -8.4718 -7.6060 -7.6060 -2.5866 -2.5866 0.9823 0.9823 1.6491 1.6491 3.2071 3.2071 3.2149 3.2149 4.9827 4.9827 6.0939 6.0939 6.9062 6.9062 7.2174 7.2174 11.5808 11.5808 k = 0.6122-0.0778-0.6665 ( 2058 PWs) bands (ev): -32.8963 -32.8963 -14.6641 -14.6641 -14.3040 -14.3040 -14.0443 -14.0443 -8.4875 -8.4875 -7.5988 -7.5988 -2.5952 -2.5952 0.9893 0.9893 1.6842 1.6842 3.2007 3.2007 3.2100 3.2100 4.9652 4.9652 6.1184 6.1184 6.8950 6.8950 7.2064 7.2064 11.5481 11.5481 k = 0.6063-0.0631-0.6665 ( 2054 PWs) bands (ev): -32.8964 -32.8964 -14.6706 -14.6706 -14.2931 -14.2931 -14.0425 -14.0425 -8.5036 -8.5036 -7.5915 -7.5915 -2.6044 -2.6044 0.9964 0.9964 1.7218 1.7218 3.1924 3.1924 3.2056 3.2056 4.9474 4.9474 6.1443 6.1443 6.8829 6.8829 7.1952 7.1952 11.5091 11.5091 k = 0.6004-0.0484-0.6665 ( 2052 PWs) bands (ev): -32.8966 -32.8966 -14.6774 -14.6774 -14.2822 -14.2822 -14.0404 -14.0404 -8.5199 -8.5199 -7.5842 -7.5842 -2.6141 -2.6141 1.0034 1.0034 1.7617 1.7617 3.1820 3.1820 3.2016 3.2016 4.9295 4.9295 6.1713 6.1713 6.8701 6.8701 7.1839 7.1839 11.4685 11.4685 k = 0.5945-0.0338-0.6665 ( 2052 PWs) bands (ev): -32.8968 -32.8968 -14.6841 -14.6841 -14.2714 -14.2714 -14.0380 -14.0380 -8.5364 -8.5364 -7.5770 -7.5770 -2.6240 -2.6240 1.0104 1.0104 1.8038 1.8038 3.1694 3.1694 3.1982 3.1982 4.9118 4.9118 6.1994 6.1994 6.8566 6.8566 7.1725 7.1725 11.4266 11.4266 k = 0.5886-0.0191-0.6665 ( 2058 PWs) bands (ev): -32.8971 -32.8971 -14.6908 -14.6908 -14.2610 -14.2610 -14.0353 -14.0353 -8.5529 -8.5529 -7.5699 -7.5699 -2.6341 -2.6341 1.0172 1.0172 1.8478 1.8478 3.1548 3.1548 3.1952 3.1952 4.8942 4.8942 6.2282 6.2282 6.8425 6.8425 7.1613 7.1613 11.3838 11.3838 k = 0.5827-0.0044-0.6665 ( 2060 PWs) bands (ev): -32.8973 -32.8973 -14.6973 -14.6973 -14.2509 -14.2509 -14.0323 -14.0323 -8.5692 -8.5692 -7.5630 -7.5630 -2.6442 -2.6442 1.0238 1.0238 1.8935 1.8935 3.1381 3.1381 3.1926 3.1926 4.8770 4.8770 6.2575 6.2575 6.8280 6.8280 7.1501 7.1501 11.3406 11.3406 k = 0.5768 0.0103-0.6665 ( 2060 PWs) bands (ev): -32.8975 -32.8975 -14.7037 -14.7037 -14.2413 -14.2413 -14.0289 -14.0289 -8.5851 -8.5851 -7.5563 -7.5563 -2.6543 -2.6543 1.0302 1.0302 1.9406 1.9406 3.1192 3.1192 3.1903 3.1903 4.8604 4.8604 6.2871 6.2871 6.8133 6.8133 7.1393 7.1393 11.2973 11.2973 k = 0.5709 0.0250-0.6665 ( 2060 PWs) bands (ev): -32.8977 -32.8977 -14.7097 -14.7097 -14.2325 -14.2325 -14.0252 -14.0252 -8.6006 -8.6006 -7.5499 -7.5499 -2.6641 -2.6641 1.0363 1.0363 1.9888 1.9888 3.0983 3.0983 3.1884 3.1884 4.8444 4.8444 6.3167 6.3167 6.7984 6.7984 7.1287 7.1287 11.2544 11.2544 k = 0.5650 0.0397-0.6665 ( 2066 PWs) bands (ev): -32.8978 -32.8978 -14.7155 -14.7155 -14.2244 -14.2244 -14.0212 -14.0212 -8.6154 -8.6154 -7.5439 -7.5439 -2.6735 -2.6735 1.0421 1.0421 2.0379 2.0379 3.0754 3.0754 3.1867 3.1867 4.8291 4.8291 6.3460 6.3460 6.7835 6.7835 7.1187 7.1187 11.2125 11.2125 k = 0.5591 0.0543-0.6665 ( 2066 PWs) bands (ev): -32.8980 -32.8980 -14.7209 -14.7209 -14.2171 -14.2171 -14.0171 -14.0171 -8.6295 -8.6295 -7.5382 -7.5382 -2.6826 -2.6826 1.0476 1.0476 2.0874 2.0874 3.0506 3.0506 3.1853 3.1853 4.8148 4.8148 6.3747 6.3747 6.7687 6.7687 7.1092 7.1092 11.1720 11.1720 k = 0.5532 0.0690-0.6665 ( 2064 PWs) bands (ev): -32.8982 -32.8982 -14.7259 -14.7259 -14.2105 -14.2105 -14.0130 -14.0130 -8.6426 -8.6426 -7.5329 -7.5329 -2.6910 -2.6910 1.0527 1.0527 2.1372 2.1372 3.0240 3.0240 3.1842 3.1842 4.8015 4.8015 6.4025 6.4025 6.7542 6.7542 7.1003 7.1003 11.1335 11.1335 k = 0.5473 0.0837-0.6665 ( 2070 PWs) bands (ev): -32.8984 -32.8984 -14.7304 -14.7304 -14.2048 -14.2048 -14.0088 -14.0088 -8.6548 -8.6548 -7.5281 -7.5281 -2.6989 -2.6989 1.0574 1.0574 2.1867 2.1867 2.9957 2.9957 3.1832 3.1832 4.7892 4.7892 6.4290 6.4290 6.7401 6.7401 7.0921 7.0921 11.0975 11.0975 k = 0.5413 0.0984-0.6665 ( 2068 PWs) bands (ev): -32.8985 -32.8985 -14.7345 -14.7345 -14.1999 -14.1999 -14.0048 -14.0048 -8.6658 -8.6658 -7.5237 -7.5237 -2.7060 -2.7060 1.0616 1.0616 2.2356 2.2356 2.9661 2.9661 3.1824 3.1824 4.7782 4.7782 6.4541 6.4541 6.7266 6.7266 7.0847 7.0847 11.0644 11.0644 k = 0.5354 0.1131-0.6665 ( 2064 PWs) bands (ev): -32.8986 -32.8986 -14.7380 -14.7380 -14.1957 -14.1957 -14.0010 -14.0010 -8.6756 -8.6756 -7.5199 -7.5199 -2.7123 -2.7123 1.0653 1.0653 2.2832 2.2832 2.9356 2.9356 3.1818 3.1818 4.7684 4.7684 6.4774 6.4774 6.7137 6.7137 7.0781 7.0781 11.0347 11.0347 k = 0.5295 0.1277-0.6665 ( 2064 PWs) bands (ev): -32.8987 -32.8987 -14.7411 -14.7411 -14.1923 -14.1923 -13.9976 -13.9976 -8.6840 -8.6840 -7.5166 -7.5166 -2.7178 -2.7178 1.0685 1.0685 2.3288 2.3288 2.9047 2.9047 3.1813 3.1813 4.7600 4.7600 6.4987 6.4987 6.7015 6.7015 7.0724 7.0724 11.0088 11.0088 k = 0.5236 0.1424-0.6665 ( 2070 PWs) bands (ev): -32.8988 -32.8988 -14.7436 -14.7436 -14.1896 -14.1896 -13.9947 -13.9947 -8.6910 -8.6910 -7.5139 -7.5139 -2.7223 -2.7223 1.0712 1.0712 2.3714 2.3714 2.8744 2.8744 3.1809 3.1809 4.7530 4.7530 6.5175 6.5175 6.6904 6.6904 7.0677 7.0677 10.9871 10.9871 k = 0.5177 0.1571-0.6665 ( 2072 PWs) bands (ev): -32.8989 -32.8989 -14.7456 -14.7456 -14.1875 -14.1875 -13.9923 -13.9923 -8.6965 -8.6965 -7.5118 -7.5118 -2.7259 -2.7259 1.0732 1.0732 2.4093 2.4093 2.8461 2.8461 3.1807 3.1807 4.7475 4.7475 6.5335 6.5335 6.6805 6.6805 7.0640 7.0640 10.9699 10.9699 k = 0.5118 0.1718-0.6665 ( 2070 PWs) bands (ev): -32.8989 -32.8989 -14.7470 -14.7470 -14.1861 -14.1861 -13.9905 -13.9905 -8.7005 -8.7005 -7.5103 -7.5103 -2.7285 -2.7285 1.0748 1.0748 2.4403 2.4403 2.8220 2.8220 3.1805 3.1805 4.7436 4.7436 6.5460 6.5460 6.6725 6.6725 7.0614 7.0614 10.9574 10.9574 k = 0.5059 0.1865-0.6665 ( 2068 PWs) bands (ev): -32.8990 -32.8990 -14.7479 -14.7479 -14.1852 -14.1852 -13.9894 -13.9894 -8.7029 -8.7029 -7.5093 -7.5093 -2.7301 -2.7301 1.0757 1.0757 2.4612 2.4612 2.8054 2.8054 3.1804 3.1804 4.7412 4.7412 6.5541 6.5541 6.6670 6.6670 7.0597 7.0597 10.9498 10.9498 k = 0.5000 0.2012-0.6665 ( 2066 PWs) bands (ev): -32.8990 -32.8990 -14.7481 -14.7481 -14.1849 -14.1849 -13.9891 -13.9891 -8.7037 -8.7037 -7.5090 -7.5090 -2.7306 -2.7306 1.0760 1.0760 2.4687 2.4687 2.7993 2.7993 3.1803 3.1803 4.7404 4.7404 6.5570 6.5570 6.6651 6.6651 7.0592 7.0592 10.9473 10.9473 k = 0.5000 0.2012-0.6665 ( 2066 PWs) bands (ev): -32.8990 -32.8990 -14.7481 -14.7481 -14.1849 -14.1849 -13.9891 -13.9891 -8.7037 -8.7037 -7.5090 -7.5090 -2.7306 -2.7306 1.0760 1.0760 2.4687 2.4687 2.7993 2.7993 3.1803 3.1803 4.7404 4.7404 6.5570 6.5570 6.6651 6.6651 7.0592 7.0592 10.9473 10.9473 k = 0.5114 0.2057-0.6566 ( 2066 PWs) bands (ev): -32.8990 -32.8990 -14.7481 -14.7481 -14.1849 -14.1849 -13.9891 -13.9891 -8.7029 -8.7029 -7.5102 -7.5102 -2.7300 -2.7300 1.0759 1.0759 2.4686 2.4686 2.7843 2.7843 3.1975 3.1975 4.7397 4.7397 6.5576 6.5576 6.6623 6.6623 7.0591 7.0591 10.9488 10.9488 k = 0.5227 0.2103-0.6467 ( 2068 PWs) bands (ev): -32.8990 -32.8990 -14.7478 -14.7478 -14.1849 -14.1849 -13.9891 -13.9891 -8.7006 -8.7006 -7.5138 -7.5138 -2.7281 -2.7281 1.0757 1.0757 2.4683 2.4683 2.7455 2.7455 3.2424 3.2424 4.7378 4.7378 6.5592 6.5592 6.6540 6.6540 7.0589 7.0589 10.9534 10.9534 k = 0.5341 0.2149-0.6368 ( 2070 PWs) bands (ev): -32.8990 -32.8990 -14.7475 -14.7475 -14.1848 -14.1848 -13.9891 -13.9891 -8.6967 -8.6967 -7.5198 -7.5198 -2.7250 -2.7250 1.0752 1.0752 2.4678 2.4678 2.6942 2.6942 3.3042 3.3042 4.7345 4.7345 6.5621 6.5621 6.6402 6.6402 7.0584 7.0584 10.9610 10.9610 k = 0.5454 0.2194-0.6269 ( 2065 PWs) bands (ev): -32.8991 -32.8991 -14.7469 -14.7469 -14.1848 -14.1848 -13.9891 -13.9891 -8.6913 -8.6913 -7.5281 -7.5281 -2.7207 -2.7207 1.0743 1.0743 2.4671 2.4671 2.6380 2.6380 3.3755 3.3755 4.7299 4.7299 6.5660 6.5660 6.6210 6.6210 7.0579 7.0579 10.9716 10.9716 k = 0.5568 0.2240-0.6170 ( 2060 PWs) bands (ev): -32.8991 -32.8991 -14.7462 -14.7462 -14.1847 -14.1847 -13.9891 -13.9891 -8.6844 -8.6844 -7.5388 -7.5388 -2.7153 -2.7153 1.0726 1.0726 2.4663 2.4663 2.5811 2.5811 3.4521 3.4521 4.7240 4.7240 6.5712 6.5712 6.5966 6.5966 7.0572 7.0572 10.9851 10.9851 k = 0.5681 0.2286-0.6071 ( 2061 PWs) bands (ev): -32.8992 -32.8992 -14.7454 -14.7454 -14.1846 -14.1846 -13.9891 -13.9891 -8.6759 -8.6759 -7.5516 -7.5516 -2.7088 -2.7088 1.0697 1.0697 2.4653 2.4653 2.5260 2.5260 3.5318 3.5318 4.7167 4.7167 6.5669 6.5669 6.5777 6.5777 7.0565 7.0565 11.0012 11.0012 k = 0.5795 0.2331-0.5972 ( 2060 PWs) bands (ev): -32.8993 -32.8993 -14.7444 -14.7444 -14.1845 -14.1845 -13.9891 -13.9891 -8.6659 -8.6659 -7.5667 -7.5667 -2.7013 -2.7013 1.0653 1.0653 2.4633 2.4633 2.4752 2.4752 3.6134 3.6134 4.7079 4.7079 6.5327 6.5327 6.5852 6.5852 7.0556 7.0556 11.0200 11.0200 k = 0.5909 0.2377-0.5873 ( 2058 PWs) bands (ev): -32.8993 -32.8993 -14.7432 -14.7432 -14.1844 -14.1844 -13.9891 -13.9891 -8.6545 -8.6545 -7.5839 -7.5839 -2.6929 -2.6929 1.0589 1.0589 2.4265 2.4265 2.4637 2.4637 3.6959 3.6959 4.6977 4.6977 6.4938 6.4938 6.5940 6.5940 7.0547 7.0547 11.0412 11.0412 k = 0.6022 0.2423-0.5774 ( 2060 PWs) bands (ev): -32.8994 -32.8994 -14.7419 -14.7419 -14.1843 -14.1843 -13.9891 -13.9891 -8.6416 -8.6416 -7.6031 -7.6031 -2.6837 -2.6837 1.0500 1.0500 2.3850 2.3850 2.4625 2.4625 3.7788 3.7788 4.6860 4.6860 6.4507 6.4507 6.6042 6.6042 7.0537 7.0537 11.0643 11.0643 k = 0.6136 0.2468-0.5675 ( 2062 PWs) bands (ev): -32.8995 -32.8995 -14.7404 -14.7404 -14.1841 -14.1841 -13.9891 -13.9891 -8.6273 -8.6273 -7.6242 -7.6242 -2.6739 -2.6739 1.0382 1.0382 2.3497 2.3497 2.4613 2.4613 3.8615 3.8615 4.6729 4.6729 6.4038 6.4038 6.6156 6.6156 7.0526 7.0526 11.0891 11.0891 k = 0.6249 0.2514-0.5576 ( 2062 PWs) bands (ev): -32.8997 -32.8997 -14.7388 -14.7388 -14.1839 -14.1839 -13.9891 -13.9891 -8.6115 -8.6115 -7.6472 -7.6472 -2.6635 -2.6635 1.0232 1.0232 2.3212 2.3212 2.4603 2.4603 3.9435 3.9435 4.6582 4.6582 6.3535 6.3535 6.6284 6.6284 7.0514 7.0514 11.1150 11.1150 k = 0.6363 0.2560-0.5477 ( 2059 PWs) bands (ev): -32.8998 -32.8998 -14.7370 -14.7370 -14.1837 -14.1837 -13.9891 -13.9891 -8.5944 -8.5944 -7.6719 -7.6719 -2.6527 -2.6527 1.0048 1.0048 2.3000 2.3000 2.4594 2.4594 4.0244 4.0244 4.6420 4.6420 6.3003 6.3003 6.6425 6.6425 7.0501 7.0501 11.1411 11.1411 k = 0.6477 0.2606-0.5378 ( 2059 PWs) bands (ev): -32.8999 -32.8999 -14.7351 -14.7351 -14.1835 -14.1835 -13.9891 -13.9891 -8.5760 -8.5760 -7.6982 -7.6982 -2.6416 -2.6416 0.9829 0.9829 2.2862 2.2862 2.4586 2.4586 4.1036 4.1036 4.6243 4.6243 6.2447 6.2447 6.6580 6.6580 7.0487 7.0487 11.1662 11.1662 k = 0.6477 0.2606-0.5378 ( 2059 PWs) bands (ev): -32.8999 -32.8999 -14.7351 -14.7351 -14.1835 -14.1835 -13.9891 -13.9891 -8.5760 -8.5760 -7.6982 -7.6982 -2.6416 -2.6416 0.9829 0.9829 2.2862 2.2862 2.4586 2.4586 4.1036 4.1036 4.6243 4.6243 6.2447 6.2447 6.6580 6.6580 7.0487 7.0487 11.1662 11.1662 k = 0.6442 0.2592-0.5223 ( 2062 PWs) bands (ev): -32.9003 -32.9003 -14.7286 -14.7286 -14.1830 -14.1830 -13.9892 -13.9892 -8.5659 -8.5659 -7.7251 -7.7251 -2.6312 -2.6312 0.9802 0.9802 2.3013 2.3013 2.4348 2.4348 4.1246 4.1246 4.6612 4.6612 6.2141 6.2141 6.6397 6.6397 7.0389 7.0389 11.1942 11.1942 k = 0.6408 0.2578-0.5068 ( 2068 PWs) bands (ev): -32.9007 -32.9007 -14.7211 -14.7211 -14.1823 -14.1823 -13.9893 -13.9893 -8.5554 -8.5554 -7.7539 -7.7539 -2.6209 -2.6209 0.9778 0.9778 2.3171 2.3171 2.4097 2.4097 4.1474 4.1474 4.6988 4.6988 6.1832 6.1832 6.6223 6.6223 7.0275 7.0275 11.2223 11.2223 k = 0.6374 0.2564-0.4913 ( 2068 PWs) bands (ev): -32.9012 -32.9012 -14.7126 -14.7126 -14.1815 -14.1815 -13.9894 -13.9894 -8.5447 -8.5447 -7.7846 -7.7846 -2.6106 -2.6106 0.9759 0.9759 2.3330 2.3330 2.3833 2.3833 4.1720 4.1720 4.7368 4.7368 6.1524 6.1524 6.6056 6.6056 7.0147 7.0147 11.2503 11.2503 k = 0.6339 0.2550-0.4758 ( 2066 PWs) bands (ev): -32.9017 -32.9017 -14.7032 -14.7032 -14.1806 -14.1806 -13.9895 -13.9895 -8.5338 -8.5338 -7.8169 -7.8169 -2.6002 -2.6002 0.9744 0.9744 2.3476 2.3476 2.3569 2.3569 4.1985 4.1985 4.7751 4.7751 6.1219 6.1219 6.5899 6.5899 7.0007 7.0007 11.2783 11.2783 k = 0.6305 0.2536-0.4603 ( 2064 PWs) bands (ev): -32.9023 -32.9023 -14.6929 -14.6929 -14.1795 -14.1795 -13.9894 -13.9894 -8.5228 -8.5228 -7.8509 -7.8509 -2.5897 -2.5897 0.9734 0.9734 2.3264 2.3264 2.3647 2.3647 4.2268 4.2268 4.8136 4.8136 6.0918 6.0918 6.5750 6.5750 6.9857 6.9857 11.3059 11.3059 k = 0.6271 0.2523-0.4448 ( 2065 PWs) bands (ev): -32.9030 -32.9030 -14.6818 -14.6818 -14.1784 -14.1784 -13.9894 -13.9894 -8.5118 -8.5118 -7.8861 -7.8861 -2.5792 -2.5792 0.9729 0.9729 2.2970 2.2970 2.3790 2.3790 4.2570 4.2570 4.8523 4.8523 6.0625 6.0625 6.5609 6.5609 6.9699 6.9699 11.3330 11.3330 k = 0.6236 0.2509-0.4293 ( 2061 PWs) bands (ev): -32.9036 -32.9036 -14.6698 -14.6698 -14.1770 -14.1770 -13.9892 -13.9892 -8.5009 -8.5009 -7.9225 -7.9225 -2.5685 -2.5685 0.9728 0.9728 2.2666 2.2666 2.3919 2.3919 4.2891 4.2891 4.8910 4.8910 6.0342 6.0342 6.5478 6.5478 6.9535 6.9535 11.3595 11.3595 k = 0.6202 0.2495-0.4138 ( 2059 PWs) bands (ev): -32.9044 -32.9044 -14.6571 -14.6571 -14.1756 -14.1756 -13.9890 -13.9890 -8.4904 -8.4904 -7.9596 -7.9596 -2.5576 -2.5576 0.9731 0.9731 2.2356 2.2356 2.4031 2.4031 4.3231 4.3231 4.9296 4.9296 6.0073 6.0073 6.5357 6.5357 6.9367 6.9367 11.3851 11.3851 k = 0.6168 0.2481-0.3983 ( 2057 PWs) bands (ev): -32.9051 -32.9051 -14.6438 -14.6438 -14.1739 -14.1739 -13.9887 -13.9887 -8.4806 -8.4806 -7.9970 -7.9970 -2.5464 -2.5464 0.9739 0.9739 2.2039 2.2039 2.4121 2.4121 4.3590 4.3590 4.9681 4.9681 5.9821 5.9821 6.5244 6.5244 6.9196 6.9196 11.4096 11.4096 k = 0.6133 0.2467-0.3828 ( 2057 PWs) bands (ev): -32.9059 -32.9059 -14.6298 -14.6298 -14.1721 -14.1721 -13.9883 -13.9883 -8.4721 -8.4721 -8.0342 -8.0342 -2.5350 -2.5350 0.9750 0.9750 2.1718 2.1718 2.4184 2.4184 4.3969 4.3969 5.0063 5.0063 5.9589 5.9589 6.5140 6.5140 6.9025 6.9025 11.4328 11.4328 k = 0.6099 0.2454-0.3673 ( 2055 PWs) bands (ev): -32.9068 -32.9068 -14.6153 -14.6153 -14.1701 -14.1701 -13.9877 -13.9877 -8.4654 -8.4654 -8.0703 -8.0703 -2.5232 -2.5232 0.9764 0.9764 2.1393 2.1393 2.4218 2.4218 4.4365 4.4365 5.0443 5.0443 5.9381 5.9381 6.5045 6.5045 6.8854 6.8854 11.4545 11.4545 k = 0.6065 0.2440-0.3518 ( 2053 PWs) bands (ev): -32.9076 -32.9076 -14.6004 -14.6004 -14.1679 -14.1679 -13.9871 -13.9871 -8.4616 -8.4616 -8.1043 -8.1043 -2.5110 -2.5110 0.9781 0.9781 2.1066 2.1066 2.4218 2.4218 4.4781 4.4781 5.0819 5.0819 5.9199 5.9199 6.4959 6.4959 6.8686 6.8686 11.4746 11.4746 k = 0.6030 0.2426-0.3363 ( 2057 PWs) bands (ev): -32.9085 -32.9085 -14.5851 -14.5851 -14.1654 -14.1654 -13.9864 -13.9864 -8.4620 -8.4620 -8.1348 -8.1348 -2.4983 -2.4983 0.9800 0.9800 2.0738 2.0738 2.4181 2.4181 4.5214 4.5214 5.1190 5.1190 5.9047 5.9047 6.4881 6.4881 6.8520 6.8520 11.4931 11.4931 k = 0.5996 0.2412-0.3208 ( 2057 PWs) bands (ev): -32.9094 -32.9094 -14.5696 -14.5696 -14.1626 -14.1626 -13.9855 -13.9855 -8.4680 -8.4680 -8.1602 -8.1602 -2.4852 -2.4852 0.9822 0.9822 2.0409 2.0409 2.4106 2.4106 4.5666 4.5666 5.1557 5.1557 5.8926 5.8926 6.4812 6.4812 6.8358 6.8358 11.5097 11.5097 k = 0.5961 0.2398-0.3053 ( 2067 PWs) bands (ev): -32.9104 -32.9104 -14.5540 -14.5540 -14.1595 -14.1595 -13.9845 -13.9845 -8.4809 -8.4809 -8.1791 -8.1791 -2.4716 -2.4716 0.9844 0.9844 2.0080 2.0080 2.3989 2.3989 4.6134 4.6134 5.1918 5.1918 5.8840 5.8840 6.4750 6.4750 6.8200 6.8200 11.5235 11.5235 k = 0.5927 0.2385-0.2898 ( 2063 PWs) bands (ev): -32.9113 -32.9113 -14.5383 -14.5383 -14.1560 -14.1560 -13.9833 -13.9833 -8.5015 -8.5015 -8.1907 -8.1907 -2.4573 -2.4573 0.9868 0.9868 1.9753 1.9753 2.3830 2.3830 4.6619 4.6619 5.2274 5.2274 5.8789 5.8789 6.4697 6.4697 6.8047 6.8047 11.5320 11.5320 k = 0.5893 0.2371-0.2743 ( 2058 PWs) bands (ev): -32.9123 -32.9123 -14.5227 -14.5227 -14.1520 -14.1520 -13.9819 -13.9819 -8.5291 -8.5291 -8.1954 -8.1954 -2.4425 -2.4425 0.9892 0.9892 1.9429 1.9429 2.3629 2.3629 4.7119 4.7119 5.2623 5.2623 5.8775 5.8775 6.4650 6.4650 6.7900 6.7900 11.5347 11.5347 k = 0.5858 0.2357-0.2588 ( 2061 PWs) bands (ev): -32.9133 -32.9133 -14.5074 -14.5074 -14.1476 -14.1476 -13.9805 -13.9805 -8.5624 -8.5624 -8.1946 -8.1946 -2.4271 -2.4271 0.9917 0.9917 1.9108 1.9108 2.3385 2.3385 4.7634 4.7634 5.2965 5.2965 5.8797 5.8797 6.4611 6.4611 6.7758 6.7758 11.5339 11.5339 k = 0.5824 0.2343-0.2433 ( 2065 PWs) bands (ev): -32.9142 -32.9142 -14.4925 -14.4925 -14.1426 -14.1426 -13.9788 -13.9788 -8.6000 -8.6000 -8.1894 -8.1894 -2.4110 -2.4110 0.9941 0.9941 1.8792 1.8792 2.3101 2.3101 4.8161 4.8161 5.3300 5.3300 5.8855 5.8855 6.4578 6.4578 6.7622 6.7622 11.5301 11.5301 k = 0.5790 0.2329-0.2278 ( 2061 PWs) bands (ev): -32.9152 -32.9152 -14.4780 -14.4780 -14.1370 -14.1370 -13.9770 -13.9770 -8.6405 -8.6405 -8.1813 -8.1813 -2.3943 -2.3943 0.9965 0.9965 1.8481 1.8481 2.2778 2.2778 4.8699 4.8699 5.3627 5.3627 5.8949 5.8949 6.4551 6.4551 6.7492 6.7492 11.5235 11.5235 k = 0.5755 0.2315-0.2123 ( 2057 PWs) bands (ev): -32.9162 -32.9162 -14.4641 -14.4641 -14.1309 -14.1309 -13.9750 -13.9750 -8.6829 -8.6829 -8.1710 -8.1710 -2.3769 -2.3769 0.9988 0.9988 1.8176 1.8176 2.2419 2.2419 4.9247 4.9247 5.3945 5.3945 5.9077 5.9077 6.4530 6.4530 6.7369 6.7369 11.5143 11.5143 k = 0.5721 0.2302-0.1968 ( 2055 PWs) bands (ev): -32.9171 -32.9171 -14.4509 -14.4509 -14.1241 -14.1241 -13.9728 -13.9728 -8.7264 -8.7264 -8.1594 -8.1594 -2.3590 -2.3590 1.0010 1.0010 1.7879 1.7879 2.2027 2.2027 4.9801 4.9801 5.4255 5.4255 5.9236 5.9236 6.4514 6.4514 6.7251 6.7251 11.5027 11.5027 k = 0.5687 0.2288-0.1813 ( 2055 PWs) bands (ev): -32.9181 -32.9181 -14.4386 -14.4386 -14.1167 -14.1167 -13.9705 -13.9705 -8.7703 -8.7703 -8.1469 -8.1469 -2.3405 -2.3405 1.0032 1.0032 1.7589 1.7589 2.1606 2.1606 5.0360 5.0360 5.4555 5.4555 5.9423 5.9423 6.4502 6.4502 6.7139 6.7139 11.4889 11.4889 k = 0.5652 0.2274-0.1658 ( 2055 PWs) bands (ev): -32.9190 -32.9190 -14.4271 -14.4271 -14.1087 -14.1087 -13.9679 -13.9679 -8.8141 -8.8141 -8.1339 -8.1339 -2.3215 -2.3215 1.0051 1.0051 1.7308 1.7308 2.1160 2.1160 5.0921 5.0921 5.4845 5.4845 5.9638 5.9638 6.4495 6.4495 6.7032 6.7032 11.4733 11.4733 k = 0.5618 0.2260-0.1503 ( 2055 PWs) bands (ev): -32.9199 -32.9199 -14.4167 -14.4167 -14.1002 -14.1002 -13.9651 -13.9651 -8.8576 -8.8576 -8.1207 -8.1207 -2.3020 -2.3020 1.0070 1.0070 1.7037 1.7037 2.0694 2.0694 5.1481 5.1481 5.5124 5.5124 5.9875 5.9875 6.4491 6.4491 6.6930 6.6930 11.4560 11.4560 k = 0.5584 0.2246-0.1348 ( 2059 PWs) bands (ev): -32.9208 -32.9208 -14.4072 -14.4072 -14.0913 -14.0913 -13.9620 -13.9620 -8.9003 -8.9003 -8.1074 -8.1074 -2.2822 -2.2822 1.0087 1.0087 1.6776 1.6776 2.0213 2.0213 5.2037 5.2037 5.5393 5.5393 6.0132 6.0132 6.4490 6.4490 6.6833 6.6833 11.4376 11.4376 k = 0.5549 0.2233-0.1193 ( 2059 PWs) bands (ev): -32.9216 -32.9216 -14.3987 -14.3987 -14.0822 -14.0822 -13.9587 -13.9587 -8.9421 -8.9421 -8.0942 -8.0942 -2.2621 -2.2621 1.0102 1.0102 1.6526 1.6526 1.9722 1.9722 5.2586 5.2586 5.5651 5.5651 6.0406 6.0406 6.4492 6.4492 6.6740 6.6740 11.4184 11.4184 k = 0.5515 0.2219-0.1038 ( 2061 PWs) bands (ev): -32.9224 -32.9224 -14.3911 -14.3911 -14.0729 -14.0729 -13.9550 -13.9550 -8.9825 -8.9825 -8.0813 -8.0813 -2.2419 -2.2419 1.0116 1.0116 1.6287 1.6287 1.9226 1.9226 5.3124 5.3124 5.5896 5.5896 6.0693 6.0693 6.4496 6.4496 6.6651 6.6651 11.3986 11.3986 k = 0.5481 0.2205-0.0883 ( 2061 PWs) bands (ev): -32.9232 -32.9232 -14.3844 -14.3844 -14.0637 -14.0637 -13.9510 -13.9510 -9.0214 -9.0214 -8.0688 -8.0688 -2.2217 -2.2217 1.0129 1.0129 1.6061 1.6061 1.8730 1.8730 5.3649 5.3649 5.6130 5.6130 6.0990 6.0990 6.4502 6.4502 6.6564 6.6564 11.3787 11.3787 k = 0.5446 0.2191-0.0728 ( 2061 PWs) bands (ev): -32.9240 -32.9240 -14.3786 -14.3786 -14.0548 -14.0548 -13.9466 -13.9466 -9.0587 -9.0587 -8.0568 -8.0568 -2.2016 -2.2016 1.0140 1.0140 1.5848 1.5848 1.8240 1.8240 5.4156 5.4156 5.6350 5.6350 6.1294 6.1294 6.4509 6.4509 6.6479 6.6479 11.3590 11.3590 k = 0.5412 0.2177-0.0573 ( 2065 PWs) bands (ev): -32.9247 -32.9247 -14.3736 -14.3736 -14.0464 -14.0464 -13.9419 -13.9419 -9.0940 -9.0940 -8.0454 -8.0454 -2.1818 -2.1818 1.0150 1.0150 1.5648 1.5648 1.7759 1.7759 5.4642 5.4642 5.6557 5.6557 6.1602 6.1602 6.4517 6.4517 6.6394 6.6394 11.3397 11.3397 k = 0.5378 0.2163-0.0418 ( 2063 PWs) bands (ev): -32.9253 -32.9253 -14.3692 -14.3692 -14.0385 -14.0385 -13.9368 -13.9368 -9.1272 -9.1272 -8.0346 -8.0346 -2.1625 -2.1625 1.0159 1.0159 1.5462 1.5462 1.7295 1.7295 5.5103 5.5103 5.6750 5.6750 6.1912 6.1912 6.4526 6.4526 6.6309 6.6309 11.3213 11.3213 k = 0.5343 0.2150-0.0263 ( 2063 PWs) bands (ev): -32.9259 -32.9259 -14.3655 -14.3655 -14.0314 -14.0314 -13.9315 -13.9315 -9.1582 -9.1582 -8.0246 -8.0246 -2.1439 -2.1439 1.0166 1.0166 1.5291 1.5291 1.6851 1.6851 5.5537 5.5537 5.6930 5.6930 6.2220 6.2220 6.4535 6.4535 6.6223 6.6223 11.3039 11.3039 k = 0.5309 0.2136-0.0108 ( 2065 PWs) bands (ev): -32.9265 -32.9265 -14.3624 -14.3624 -14.0250 -14.0250 -13.9259 -13.9259 -9.1867 -9.1867 -8.0154 -8.0154 -2.1262 -2.1262 1.0173 1.0173 1.5134 1.5134 1.6433 1.6433 5.5938 5.5938 5.7095 5.7095 6.2524 6.2524 6.4544 6.4544 6.6134 6.6134 11.2877 11.2877 k = 0.5275 0.2122 0.0047 ( 2068 PWs) bands (ev): -32.9270 -32.9270 -14.3598 -14.3598 -14.0196 -14.0196 -13.9203 -13.9203 -9.2127 -9.2127 -8.0069 -8.0069 -2.1097 -2.1097 1.0178 1.0178 1.4993 1.4993 1.6045 1.6045 5.6304 5.6304 5.7246 5.7246 6.2822 6.2822 6.4552 6.4552 6.6040 6.6040 11.2730 11.2730 k = 0.5240 0.2108 0.0202 ( 2070 PWs) bands (ev): -32.9274 -32.9274 -14.3576 -14.3576 -14.0149 -14.0149 -13.9148 -13.9148 -9.2359 -9.2359 -7.9994 -7.9994 -2.0944 -2.0944 1.0182 1.0182 1.4867 1.4867 1.5691 1.5691 5.6631 5.6631 5.7382 5.7382 6.3112 6.3112 6.4561 6.4561 6.5940 6.5940 11.2599 11.2599 k = 0.5206 0.2094 0.0357 ( 2072 PWs) bands (ev): -32.9278 -32.9278 -14.3558 -14.3558 -14.0110 -14.0110 -13.9096 -13.9096 -9.2563 -9.2563 -7.9928 -7.9928 -2.0807 -2.0807 1.0186 1.0186 1.4757 1.4757 1.5376 1.5376 5.6915 5.6915 5.7506 5.7506 6.3392 6.3392 6.4568 6.4568 6.5833 6.5833 11.2484 11.2484 k = 0.5172 0.2081 0.0512 ( 2074 PWs) bands (ev): -32.9282 -32.9282 -14.3543 -14.3543 -14.0078 -14.0078 -13.9049 -13.9049 -9.2738 -9.2738 -7.9872 -7.9872 -2.0687 -2.0687 1.0189 1.0189 1.4663 1.4663 1.5103 1.5103 5.7154 5.7154 5.7616 5.7616 6.3660 6.3660 6.4575 6.4575 6.5718 6.5718 11.2388 11.2388 k = 0.5137 0.2067 0.0667 ( 2072 PWs) bands (ev): -32.9285 -32.9285 -14.3532 -14.3532 -14.0053 -14.0053 -13.9008 -13.9008 -9.2882 -9.2882 -7.9825 -7.9825 -2.0586 -2.0586 1.0191 1.0191 1.4586 1.4586 1.4876 1.4876 5.7343 5.7343 5.7715 5.7715 6.3912 6.3912 6.4581 6.4581 6.5594 6.5594 11.2309 11.2309 k = 0.5103 0.2053 0.0822 ( 2076 PWs) bands (ev): -32.9287 -32.9287 -14.3523 -14.3523 -14.0034 -14.0034 -13.8975 -13.8975 -9.2995 -9.2995 -7.9789 -7.9789 -2.0505 -2.0505 1.0193 1.0193 1.4522 1.4522 1.4698 1.4698 5.7482 5.7482 5.7802 5.7802 6.4146 6.4146 6.4586 6.4586 6.5463 6.5463 11.2248 11.2248 k = 0.5069 0.2039 0.0977 ( 2074 PWs) bands (ev): -32.9288 -32.9288 -14.3517 -14.3517 -14.0021 -14.0021 -13.8950 -13.8950 -9.3076 -9.3076 -7.9763 -7.9763 -2.0447 -2.0447 1.0194 1.0194 1.4472 1.4472 1.4575 1.4575 5.7574 5.7574 5.7873 5.7873 6.4352 6.4352 6.4591 6.4591 6.5330 6.5330 11.2204 11.2204 k = 0.5034 0.2025 0.1132 ( 2078 PWs) bands (ev): -32.9289 -32.9289 -14.3514 -14.3514 -14.0013 -14.0013 -13.8935 -13.8935 -9.3125 -9.3125 -7.9747 -7.9747 -2.0411 -2.0411 1.0195 1.0195 1.4433 1.4433 1.4509 1.4509 5.7625 5.7625 5.7919 5.7919 6.4506 6.4506 6.4602 6.4602 6.5212 6.5212 11.2179 11.2179 k = 0.5000 0.2012 0.1287 ( 2076 PWs) bands (ev): -32.9290 -32.9290 -14.3513 -14.3513 -14.0010 -14.0010 -13.8930 -13.8930 -9.3141 -9.3141 -7.9742 -7.9742 -2.0400 -2.0400 1.0195 1.0195 1.4416 1.4416 1.4491 1.4491 5.7642 5.7642 5.7935 5.7935 6.4555 6.4555 6.4624 6.4624 6.5157 6.5157 11.2170 11.2170 k = 0.5000-0.5208-0.3332 ( 2076 PWs) bands (ev): -32.8991 -32.8991 -14.7650 -14.7650 -14.1842 -14.1842 -13.9858 -13.9858 -8.2222 -8.2222 -7.9954 -7.9954 -2.5656 -2.5656 0.2771 0.2771 2.6917 2.6917 3.1651 3.1651 3.3797 3.3797 4.6455 4.6455 5.6774 5.6774 7.2166 7.2166 7.2346 7.2346 11.0808 11.0808 k = 0.5123-0.5125-0.3279 ( 2078 PWs) bands (ev): -32.8991 -32.8991 -14.7649 -14.7649 -14.1842 -14.1842 -13.9858 -13.9858 -8.2240 -8.2240 -7.9937 -7.9937 -2.5658 -2.5658 0.2790 0.2790 2.6893 2.6893 3.1545 3.1545 3.3915 3.3915 4.6467 4.6467 5.6778 5.6778 7.2154 7.2154 7.2338 7.2338 11.0805 11.0805 k = 0.5246-0.5041-0.3225 ( 2080 PWs) bands (ev): -32.8991 -32.8991 -14.7648 -14.7648 -14.1842 -14.1842 -13.9858 -13.9858 -8.2295 -8.2295 -7.9887 -7.9887 -2.5664 -2.5664 0.2848 0.2848 2.6822 2.6822 3.1276 3.1276 3.4219 3.4219 4.6500 4.6500 5.6789 5.6789 7.2117 7.2117 7.2316 7.2316 11.0798 11.0798 k = 0.5369-0.4957-0.3172 ( 2074 PWs) bands (ev): -32.8991 -32.8991 -14.7644 -14.7644 -14.1842 -14.1842 -13.9859 -13.9859 -8.2381 -8.2381 -7.9809 -7.9809 -2.5674 -2.5674 0.2944 0.2944 2.6707 2.6707 3.0925 3.0925 3.4628 3.4628 4.6553 4.6553 5.6810 5.6810 7.2055 7.2055 7.2280 7.2280 11.0786 11.0786 k = 0.5492-0.4873-0.3118 ( 2068 PWs) bands (ev): -32.8991 -32.8991 -14.7639 -14.7639 -14.1841 -14.1841 -13.9859 -13.9859 -8.2493 -8.2493 -7.9708 -7.9708 -2.5688 -2.5688 0.3077 0.3077 2.6549 2.6549 3.0538 3.0538 3.5096 3.5096 4.6619 4.6619 5.6842 5.6842 7.1969 7.1969 7.2230 7.2230 11.0770 11.0770 k = 0.5615-0.4789-0.3064 ( 2064 PWs) bands (ev): -32.8991 -32.8991 -14.7634 -14.7634 -14.1841 -14.1841 -13.9860 -13.9860 -8.2624 -8.2624 -7.9590 -7.9590 -2.5706 -2.5706 0.3247 0.3247 2.6353 2.6353 3.0139 3.0139 3.5599 3.5599 4.6691 4.6691 5.6888 5.6888 7.1859 7.1859 7.2168 7.2168 11.0753 11.0753 k = 0.5738-0.4706-0.3011 ( 2064 PWs) bands (ev): -32.8991 -32.8991 -14.7627 -14.7627 -14.1841 -14.1841 -13.9861 -13.9861 -8.2771 -8.2771 -7.9460 -7.9460 -2.5727 -2.5727 0.3452 0.3452 2.6123 2.6123 2.9740 2.9740 3.6125 3.6125 4.6762 4.6762 5.6952 5.6952 7.1725 7.1725 7.2094 7.2094 11.0737 11.0737 k = 0.5861-0.4622-0.2957 ( 2060 PWs) bands (ev): -32.8991 -32.8991 -14.7618 -14.7618 -14.1841 -14.1841 -13.9862 -13.9862 -8.2929 -8.2929 -7.9321 -7.9321 -2.5751 -2.5751 0.3690 0.3690 2.5865 2.5865 2.9344 2.9344 3.6669 3.6669 4.6822 4.6822 5.7037 5.7037 7.1568 7.1568 7.2009 7.2009 11.0723 11.0723 k = 0.5984-0.4538-0.2903 ( 2061 PWs) bands (ev): -32.8992 -32.8992 -14.7609 -14.7609 -14.1841 -14.1841 -13.9863 -13.9863 -8.3095 -8.3095 -7.9177 -7.9177 -2.5778 -2.5778 0.3961 0.3961 2.5584 2.5584 2.8957 2.8957 3.7226 3.7226 4.6861 4.6861 5.7147 5.7147 7.1389 7.1389 7.1916 7.1916 11.0713 11.0713 k = 0.6107-0.4454-0.2850 ( 2057 PWs) bands (ev): -32.8992 -32.8992 -14.7599 -14.7599 -14.1841 -14.1841 -13.9864 -13.9864 -8.3266 -8.3266 -7.9030 -7.9030 -2.5807 -2.5807 0.4262 0.4262 2.5286 2.5286 2.8580 2.8580 3.7794 3.7794 4.6869 4.6869 5.7287 5.7287 7.1188 7.1188 7.1815 7.1815 11.0711 11.0711 k = 0.6230-0.4370-0.2796 ( 2059 PWs) bands (ev): -32.8992 -32.8992 -14.7587 -14.7587 -14.1841 -14.1841 -13.9866 -13.9866 -8.3441 -8.3441 -7.8880 -7.8880 -2.5839 -2.5839 0.4590 0.4590 2.4976 2.4976 2.8215 2.8215 3.8370 3.8370 4.6839 4.6839 5.7460 5.7460 7.0966 7.0966 7.1709 7.1709 11.0717 11.0717 k = 0.6354-0.4287-0.2743 ( 2062 PWs) bands (ev): -32.8992 -32.8992 -14.7575 -14.7575 -14.1841 -14.1841 -13.9868 -13.9868 -8.3619 -8.3619 -7.8731 -7.8731 -2.5873 -2.5873 0.4943 0.4943 2.4661 2.4661 2.7862 2.7862 3.8954 3.8954 4.6763 4.6763 5.7666 5.7666 7.0724 7.0724 7.1600 7.1600 11.0736 11.0736 k = 0.6477-0.4203-0.2689 ( 2062 PWs) bands (ev): -32.8993 -32.8993 -14.7562 -14.7562 -14.1841 -14.1841 -13.9869 -13.9869 -8.3797 -8.3797 -7.8581 -7.8581 -2.5908 -2.5908 0.5317 0.5317 2.4346 2.4346 2.7522 2.7522 3.9542 3.9542 4.6635 4.6635 5.7908 5.7908 7.0463 7.0463 7.1488 7.1488 11.0768 11.0768 k = 0.6600-0.4119-0.2635 ( 2061 PWs) bands (ev): -32.8993 -32.8993 -14.7547 -14.7547 -14.1841 -14.1841 -13.9871 -13.9871 -8.3976 -8.3976 -7.8433 -7.8433 -2.5945 -2.5945 0.5710 0.5710 2.4038 2.4038 2.7195 2.7195 4.0133 4.0133 4.6452 4.6452 5.8185 5.8185 7.0185 7.0185 7.1377 7.1377 11.0815 11.0815 k = 0.6723-0.4035-0.2582 ( 2064 PWs) bands (ev): -32.8994 -32.8994 -14.7532 -14.7532 -14.1841 -14.1841 -13.9873 -13.9873 -8.4154 -8.4154 -7.8287 -7.8287 -2.5983 -2.5983 0.6118 0.6118 2.3742 2.3742 2.6883 2.6883 4.0727 4.0727 4.6211 4.6211 5.8493 5.8493 6.9891 6.9891 7.1267 7.1267 11.0878 11.0878 k = 0.6846-0.3951-0.2528 ( 2061 PWs) bands (ev): -32.8994 -32.8994 -14.7516 -14.7516 -14.1841 -14.1841 -13.9875 -13.9875 -8.4330 -8.4330 -7.8143 -7.8143 -2.6022 -2.6022 0.6535 0.6535 2.3464 2.3464 2.6585 2.6585 4.1320 4.1320 4.5913 4.5913 5.8831 5.8831 6.9583 6.9583 7.1160 7.1160 11.0957 11.0957 k = 0.6969-0.3867-0.2474 ( 2062 PWs) bands (ev): -32.8994 -32.8994 -14.7500 -14.7500 -14.1841 -14.1841 -13.9877 -13.9877 -8.4504 -8.4504 -7.8002 -7.8002 -2.6062 -2.6062 0.6958 0.6958 2.3211 2.3211 2.6302 2.6302 4.1911 4.1911 4.5558 4.5558 5.9193 5.9193 6.9262 6.9262 7.1058 7.1058 11.1052 11.1052 k = 0.7092-0.3784-0.2421 ( 2062 PWs) bands (ev): -32.8995 -32.8995 -14.7483 -14.7483 -14.1840 -14.1840 -13.9879 -13.9879 -8.4675 -8.4675 -7.7863 -7.7863 -2.6103 -2.6103 0.7380 0.7380 2.2989 2.2989 2.6034 2.6034 4.2497 4.2497 4.5150 4.5150 5.9575 5.9575 6.8931 6.8931 7.0962 7.0962 11.1159 11.1159 k = 0.7215-0.3700-0.2367 ( 2060 PWs) bands (ev): -32.8995 -32.8995 -14.7465 -14.7465 -14.1840 -14.1840 -13.9881 -13.9881 -8.4843 -8.4843 -7.7727 -7.7727 -2.6145 -2.6145 0.7797 0.7797 2.2806 2.2806 2.5781 2.5781 4.3077 4.3077 4.4689 4.4689 5.9973 5.9973 6.8592 6.8592 7.0873 7.0873 11.1277 11.1277 k = 0.7338-0.3616-0.2314 ( 2060 PWs) bands (ev): -32.8996 -32.8996 -14.7447 -14.7447 -14.1839 -14.1839 -13.9883 -13.9883 -8.5007 -8.5007 -7.7595 -7.7595 -2.6187 -2.6187 0.8201 0.8201 2.2667 2.2667 2.5543 2.5543 4.3645 4.3645 4.4183 4.4183 6.0382 6.0382 6.8249 6.8249 7.0790 7.0790 11.1399 11.1399 k = 0.7461-0.3532-0.2260 ( 2060 PWs) bands (ev): -32.8997 -32.8997 -14.7428 -14.7428 -14.1839 -14.1839 -13.9884 -13.9884 -8.5167 -8.5167 -7.7466 -7.7466 -2.6231 -2.6231 0.8587 0.8587 2.2579 2.2579 2.5320 2.5320 4.3622 4.3622 4.4211 4.4211 6.0797 6.0797 6.7903 6.7903 7.0716 7.0716 11.1515 11.1515 k = 0.7584-0.3448-0.2206 ( 2066 PWs) bands (ev): -32.8997 -32.8997 -14.7410 -14.7410 -14.1838 -14.1838 -13.9887 -13.9887 -8.5323 -8.5323 -7.7340 -7.7340 -2.6275 -2.6275 0.8948 0.8948 2.2550 2.2550 2.5113 2.5113 4.3029 4.3029 4.4751 4.4751 6.1214 6.1214 6.7559 6.7559 7.0648 7.0648 11.1615 11.1615 k = 0.7707-0.3365-0.2153 ( 2066 PWs) bands (ev): -32.8998 -32.8998 -14.7390 -14.7390 -14.1838 -14.1838 -13.9888 -13.9888 -8.5474 -8.5474 -7.7217 -7.7217 -2.6321 -2.6321 0.9278 0.9278 2.2584 2.2584 2.4922 2.4922 4.2397 4.2397 4.5273 4.5273 6.1630 6.1630 6.7221 6.7221 7.0588 7.0588 11.1682 11.1682 k = 0.7830-0.3281-0.2099 ( 2061 PWs) bands (ev): -32.8999 -32.8999 -14.7371 -14.7371 -14.1836 -14.1836 -13.9889 -13.9889 -8.5619 -8.5619 -7.7098 -7.7098 -2.6368 -2.6368 0.9573 0.9573 2.2687 2.2687 2.4746 2.4746 4.1732 4.1732 4.5772 4.5772 6.2042 6.2042 6.6893 6.6893 7.0535 7.0535 11.1701 11.1701 k = 0.7953-0.3197-0.2045 ( 2059 PWs) bands (ev): -32.8999 -32.8999 -14.7351 -14.7351 -14.1835 -14.1835 -13.9891 -13.9891 -8.5760 -8.5760 -7.6982 -7.6982 -2.6416 -2.6416 0.9829 0.9829 2.2862 2.2862 2.4586 2.4586 4.1036 4.1036 4.6243 4.6243 6.2447 6.2447 6.6580 6.6580 7.0487 7.0487 11.1662 11.1662 Writing output data file CaCN2.save init_run : 0.28s CPU 0.64s WALL ( 1 calls) electrons : 84.71s CPU 86.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.13s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 84.70s CPU 86.87s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 340 calls) cegterg : 77.56s CPU 78.69s WALL ( 368 calls) Called by sum_band: Called by *egterg: h_psi : 50.84s CPU 51.94s WALL ( 6666 calls) s_psi : 1.00s CPU 0.99s WALL ( 6666 calls) g_psi : 0.10s CPU 0.07s WALL ( 5958 calls) cdiaghg : 27.32s CPU 27.49s WALL ( 6298 calls) cegterg:over : 1.80s CPU 1.76s WALL ( 5958 calls) cegterg:upda : 1.24s CPU 1.27s WALL ( 5958 calls) cegterg:last : 0.64s CPU 0.64s WALL ( 1067 calls) cdiaghg:chol : 1.28s CPU 1.37s WALL ( 6298 calls) cdiaghg:inve : 0.82s CPU 0.83s WALL ( 6298 calls) cdiaghg:para : 1.51s CPU 1.49s WALL ( 12596 calls) Called by h_psi: h_psi:vloc : 48.27s CPU 49.25s WALL ( 6666 calls) h_psi:vnl : 2.54s CPU 2.64s WALL ( 6666 calls) add_vuspsi : 1.20s CPU 1.27s WALL ( 6666 calls) General routines calbec : 1.32s CPU 1.35s WALL ( 6666 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 45.28s CPU 46.18s WALL ( 482468 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.22s WALL ( 680 calls) Parallel routines fft_scatter : 13.63s CPU 13.90s WALL ( 482491 calls) PWSCF : 1m33.65s CPU 2m 8.94s WALL This run was terminated on: 16:58: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=