Program PWSCF v.5.1.1 starts on 23Jul2015 at 12:30:46 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./GeS2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 47 14 1029 841 134 Max 55 48 15 1032 855 135 Sum 1731 1527 449 32983 27165 4307 bravais-lattice index = 14 lattice parameter (alat) = 11.1984 a.u. unit-cell volume = 796.9888 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.198425 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.647308 celldm(5)= -0.647308 celldm(6)= 0.294615 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.294615 0.955616 0.000000 ) a(3) = ( -0.647308 -0.477808 0.593879 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.308299 0.841922 ) b(2) = ( 0.000000 1.046445 0.841922 ) b(3) = ( 0.000000 0.000000 1.683844 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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. # 2 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 311 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0000000 0.0000000 0.0187094), wk = 0.0032154 k( 3) = ( 0.0000000 0.0000000 0.0374188), wk = 0.0032154 k( 4) = ( 0.0000000 0.0000000 0.0561281), wk = 0.0032154 k( 5) = ( 0.0000000 0.0000000 0.0748375), wk = 0.0032154 k( 6) = ( 0.0000000 0.0000000 0.0935469), wk = 0.0032154 k( 7) = ( 0.0000000 0.0000000 0.1122563), wk = 0.0032154 k( 8) = ( 0.0000000 0.0000000 0.1309657), wk = 0.0032154 k( 9) = ( 0.0000000 0.0000000 0.1496751), wk = 0.0032154 k( 10) = ( 0.0000000 0.0000000 0.1683844), wk = 0.0032154 k( 11) = ( 0.0000000 0.0000000 0.1870938), wk = 0.0032154 k( 12) = ( 0.0000000 0.0000000 0.2058032), wk = 0.0032154 k( 13) = ( 0.0000000 0.0000000 0.2245126), wk = 0.0032154 k( 14) = ( 0.0000000 0.0000000 0.2432220), wk = 0.0032154 k( 15) = ( 0.0000000 0.0000000 0.2619314), wk = 0.0032154 k( 16) = ( 0.0000000 0.0000000 0.2806408), wk = 0.0032154 k( 17) = ( 0.0000000 0.0000000 0.2993501), wk = 0.0032154 k( 18) = ( 0.0000000 0.0000000 0.3180595), wk = 0.0032154 k( 19) = ( 0.0000000 0.0000000 0.3367689), wk = 0.0032154 k( 20) = ( 0.0000000 0.0000000 0.3554783), wk = 0.0032154 k( 21) = ( 0.0000000 0.0000000 0.3741877), wk = 0.0032154 k( 22) = ( 0.0000000 0.0000000 0.3928970), wk = 0.0032154 k( 23) = ( 0.0000000 0.0000000 0.4116064), wk = 0.0032154 k( 24) = ( 0.0000000 0.0000000 0.4303158), wk = 0.0032154 k( 25) = ( 0.0000000 0.0000000 0.4490252), wk = 0.0032154 k( 26) = ( 0.0000000 0.0000000 0.4677346), wk = 0.0032154 k( 27) = ( 0.0000000 0.0000000 0.4864440), wk = 0.0032154 k( 28) = ( 0.0000000 0.0000000 0.5051533), wk = 0.0032154 k( 29) = ( 0.0000000 0.0000000 0.5238627), wk = 0.0032154 k( 30) = ( 0.0000000 0.0000000 0.5425721), wk = 0.0032154 k( 31) = ( 0.0000000 0.0000000 0.5612815), wk = 0.0032154 k( 32) = ( 0.0000000 0.0000000 0.5799909), wk = 0.0032154 k( 33) = ( 0.0000000 0.0000000 0.5987003), wk = 0.0032154 k( 34) = ( 0.0000000 0.0000000 0.6174096), wk = 0.0032154 k( 35) = ( 0.0000000 0.0000000 0.6361190), wk = 0.0032154 k( 36) = ( 0.0000000 0.0000000 0.6548284), wk = 0.0032154 k( 37) = ( 0.0000000 0.0000000 0.6735378), wk = 0.0032154 k( 38) = ( 0.0000000 0.0000000 0.6922472), wk = 0.0032154 k( 39) = ( 0.0000000 0.0000000 0.7109565), wk = 0.0032154 k( 40) = ( 0.0000000 0.0000000 0.7296659), wk = 0.0032154 k( 41) = ( 0.0000000 0.0000000 0.7483753), wk = 0.0032154 k( 42) = ( 0.0000000 0.0000000 0.7670847), wk = 0.0032154 k( 43) = ( 0.0000000 0.0000000 0.7857941), wk = 0.0032154 k( 44) = ( 0.0000000 0.0000000 0.8045035), wk = 0.0032154 k( 45) = ( 0.0000000 0.0000000 0.8232129), wk = 0.0032154 k( 46) = ( 0.0000000 0.0000000 0.8419222), wk = 0.0032154 k( 47) = ( 0.0000000 0.0000000 0.8419222), wk = 0.0032154 k( 48) = ( -0.0104781 0.0141951 0.8419222), wk = 0.0032154 k( 49) = ( -0.0209562 0.0283903 0.8419222), wk = 0.0032154 k( 50) = ( -0.0314343 0.0425854 0.8419222), wk = 0.0032154 k( 51) = ( -0.0419124 0.0567805 0.8419222), wk = 0.0032154 k( 52) = ( -0.0523904 0.0709756 0.8419222), wk = 0.0032154 k( 53) = ( -0.0628685 0.0851708 0.8419222), wk = 0.0032154 k( 54) = ( -0.0733466 0.0993659 0.8419222), wk = 0.0032154 k( 55) = ( -0.0838247 0.1135610 0.8419222), wk = 0.0032154 k( 56) = ( -0.0943028 0.1277562 0.8419222), wk = 0.0032154 k( 57) = ( -0.1047809 0.1419513 0.8419222), wk = 0.0032154 k( 58) = ( -0.1152589 0.1561464 0.8419222), wk = 0.0032154 k( 59) = ( -0.1257370 0.1703415 0.8419222), wk = 0.0032154 k( 60) = ( -0.1362151 0.1845367 0.8419222), wk = 0.0032154 k( 61) = ( -0.1362151 0.1845367 0.8419222), wk = 0.0032154 k( 62) = ( -0.1441235 0.1952505 0.8286058), wk = 0.0032154 k( 63) = ( -0.1520319 0.2059643 0.8152893), wk = 0.0032154 k( 64) = ( -0.1599402 0.2166781 0.8019729), wk = 0.0032154 k( 65) = ( -0.1678486 0.2273919 0.7886564), wk = 0.0032154 k( 66) = ( -0.1757570 0.2381057 0.7753399), wk = 0.0032154 k( 67) = ( -0.1836653 0.2488196 0.7620235), wk = 0.0032154 k( 68) = ( -0.1915737 0.2595334 0.7487070), wk = 0.0032154 k( 69) = ( -0.1994821 0.2702472 0.7353905), wk = 0.0032154 k( 70) = ( -0.2073904 0.2809610 0.7220741), wk = 0.0032154 k( 71) = ( -0.2152988 0.2916748 0.7087576), wk = 0.0032154 k( 72) = ( -0.2232072 0.3023886 0.6954412), wk = 0.0032154 k( 73) = ( -0.2311155 0.3131025 0.6821247), wk = 0.0032154 k( 74) = ( -0.2390239 0.3238163 0.6688083), wk = 0.0032154 k( 75) = ( -0.2469323 0.3345301 0.6554918), wk = 0.0032154 k( 76) = ( -0.2548406 0.3452439 0.6421753), wk = 0.0032154 k( 77) = ( -0.2627490 0.3559577 0.6288589), wk = 0.0032154 k( 78) = ( -0.2706574 0.3666715 0.6155424), wk = 0.0032154 k( 79) = ( -0.2785657 0.3773853 0.6022260), wk = 0.0032154 k( 80) = ( -0.2864741 0.3880991 0.5889095), wk = 0.0032154 k( 81) = ( -0.2943825 0.3988130 0.5755930), wk = 0.0032154 k( 82) = ( -0.3022908 0.4095268 0.5622766), wk = 0.0032154 k( 83) = ( -0.3101992 0.4202406 0.5489601), wk = 0.0032154 k( 84) = ( -0.3181076 0.4309544 0.5356437), wk = 0.0032154 k( 85) = ( -0.3181076 0.4309544 0.5356437), wk = 0.0032154 k( 86) = ( -0.3103488 0.4204433 0.5225792), wk = 0.0032154 k( 87) = ( -0.3025901 0.4099322 0.5095147), wk = 0.0032154 k( 88) = ( -0.2948314 0.3994212 0.4964502), wk = 0.0032154 k( 89) = ( -0.2870727 0.3889101 0.4833857), wk = 0.0032154 k( 90) = ( -0.2793140 0.3783990 0.4703213), wk = 0.0032154 k( 91) = ( -0.2715552 0.3678879 0.4572568), wk = 0.0032154 k( 92) = ( -0.2637965 0.3573768 0.4441923), wk = 0.0032154 k( 93) = ( -0.2560378 0.3468657 0.4311278), wk = 0.0032154 k( 94) = ( -0.2482791 0.3363547 0.4180633), wk = 0.0032154 k( 95) = ( -0.2405203 0.3258436 0.4049989), wk = 0.0032154 k( 96) = ( -0.2327616 0.3153325 0.3919344), wk = 0.0032154 k( 97) = ( -0.2250029 0.3048214 0.3788699), wk = 0.0032154 k( 98) = ( -0.2172442 0.2943103 0.3658054), wk = 0.0032154 k( 99) = ( -0.2094855 0.2837993 0.3527409), wk = 0.0032154 k( 100) = ( -0.2017268 0.2732882 0.3396765), wk = 0.0032154 k( 101) = ( -0.1939680 0.2627771 0.3266120), wk = 0.0032154 k( 102) = ( -0.1862093 0.2522660 0.3135475), wk = 0.0032154 k( 103) = ( -0.1784506 0.2417549 0.3004830), wk = 0.0032154 k( 104) = ( -0.1706919 0.2312438 0.2874185), wk = 0.0032154 k( 105) = ( -0.1629331 0.2207327 0.2743541), wk = 0.0032154 k( 106) = ( -0.1551744 0.2102217 0.2612896), wk = 0.0032154 k( 107) = ( -0.1474157 0.1997106 0.2482251), wk = 0.0032154 k( 108) = ( -0.1396570 0.1891995 0.2351606), wk = 0.0032154 k( 109) = ( -0.1318983 0.1786884 0.2220962), wk = 0.0032154 k( 110) = ( -0.1241395 0.1681773 0.2090317), wk = 0.0032154 k( 111) = ( -0.1163808 0.1576663 0.1959672), wk = 0.0032154 k( 112) = ( -0.1086221 0.1471552 0.1829027), wk = 0.0032154 k( 113) = ( -0.1008634 0.1366441 0.1698382), wk = 0.0032154 k( 114) = ( -0.0931046 0.1261330 0.1567737), wk = 0.0032154 k( 115) = ( -0.0853459 0.1156219 0.1437093), wk = 0.0032154 k( 116) = ( -0.0775872 0.1051108 0.1306448), wk = 0.0032154 k( 117) = ( -0.0698285 0.0945998 0.1175803), wk = 0.0032154 k( 118) = ( -0.0620698 0.0840887 0.1045158), wk = 0.0032154 k( 119) = ( -0.0543110 0.0735776 0.0914514), wk = 0.0032154 k( 120) = ( -0.0465523 0.0630665 0.0783869), wk = 0.0032154 k( 121) = ( -0.0387936 0.0525554 0.0653224), wk = 0.0032154 k( 122) = ( -0.0310349 0.0420443 0.0522579), wk = 0.0032154 k( 123) = ( -0.0232762 0.0315332 0.0391934), wk = 0.0032154 k( 124) = ( -0.0155174 0.0210222 0.0261290), wk = 0.0032154 k( 125) = ( -0.0077587 0.0105111 0.0130645), wk = 0.0032154 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 128) = ( 0.0151515 0.0111840 0.0000000), wk = 0.0032154 k( 129) = ( 0.0303030 0.0223681 -0.0000000), wk = 0.0032154 k( 130) = ( 0.0454546 0.0335521 -0.0000000), wk = 0.0032154 k( 131) = ( 0.0606061 0.0447362 -0.0000000), wk = 0.0032154 k( 132) = ( 0.0757576 0.0559202 0.0000000), wk = 0.0032154 k( 133) = ( 0.0909091 0.0671042 -0.0000000), wk = 0.0032154 k( 134) = ( 0.1060606 0.0782883 -0.0000000), wk = 0.0032154 k( 135) = ( 0.1212121 0.0894723 -0.0000000), wk = 0.0032154 k( 136) = ( 0.1363636 0.1006564 -0.0000000), wk = 0.0032154 k( 137) = ( 0.1515151 0.1118404 0.0000000), wk = 0.0032154 k( 138) = ( 0.1666667 0.1230244 -0.0000000), wk = 0.0032154 k( 139) = ( 0.1818182 0.1342085 -0.0000000), wk = 0.0032154 k( 140) = ( 0.1969697 0.1453925 0.0000000), wk = 0.0032154 k( 141) = ( 0.2121212 0.1565766 0.0000000), wk = 0.0032154 k( 142) = ( 0.2272727 0.1677606 -0.0000000), wk = 0.0032154 k( 143) = ( 0.2424242 0.1789446 -0.0000000), wk = 0.0032154 k( 144) = ( 0.2575758 0.1901287 -0.0000000), wk = 0.0032154 k( 145) = ( 0.2727273 0.2013127 0.0000000), wk = 0.0032154 k( 146) = ( 0.2878788 0.2124968 0.0000000), wk = 0.0032154 k( 147) = ( 0.3030303 0.2236808 0.0000000), wk = 0.0032154 k( 148) = ( 0.3181818 0.2348648 -0.0000000), wk = 0.0032154 k( 149) = ( 0.3333333 0.2460489 0.0000000), wk = 0.0032154 k( 150) = ( 0.3484849 0.2572329 -0.0000000), wk = 0.0032154 k( 151) = ( 0.3636364 0.2684170 -0.0000000), wk = 0.0032154 k( 152) = ( 0.3787879 0.2796010 0.0000000), wk = 0.0032154 k( 153) = ( 0.3939394 0.2907850 0.0000000), wk = 0.0032154 k( 154) = ( 0.4090909 0.3019691 0.0000000), wk = 0.0032154 k( 155) = ( 0.4242424 0.3131531 0.0000000), wk = 0.0032154 k( 156) = ( 0.4393939 0.3243372 0.0000000), wk = 0.0032154 k( 157) = ( 0.4545455 0.3355212 0.0000000), wk = 0.0032154 k( 158) = ( 0.4696970 0.3467052 0.0000000), wk = 0.0032154 k( 159) = ( 0.4848485 0.3578893 -0.0000000), wk = 0.0032154 k( 160) = ( 0.5000000 0.3690733 -0.0000000), wk = 0.0032154 k( 161) = ( 0.5000000 0.3690733 -0.0000000), wk = 0.0032154 k( 162) = ( 0.4920916 0.3797871 0.0133165), wk = 0.0032154 k( 163) = ( 0.4841833 0.3905010 0.0266329), wk = 0.0032154 k( 164) = ( 0.4762749 0.4012148 0.0399494), wk = 0.0032154 k( 165) = ( 0.4683665 0.4119286 0.0532658), wk = 0.0032154 k( 166) = ( 0.4604582 0.4226424 0.0665823), wk = 0.0032154 k( 167) = ( 0.4525498 0.4333562 0.0798988), wk = 0.0032154 k( 168) = ( 0.4446414 0.4440700 0.0932152), wk = 0.0032154 k( 169) = ( 0.4367331 0.4547839 0.1065317), wk = 0.0032154 k( 170) = ( 0.4288247 0.4654977 0.1198481), wk = 0.0032154 k( 171) = ( 0.4209163 0.4762115 0.1331646), wk = 0.0032154 k( 172) = ( 0.4130080 0.4869253 0.1464811), wk = 0.0032154 k( 173) = ( 0.4050996 0.4976391 0.1597975), wk = 0.0032154 k( 174) = ( 0.3971912 0.5083529 0.1731140), wk = 0.0032154 k( 175) = ( 0.3892829 0.5190667 0.1864304), wk = 0.0032154 k( 176) = ( 0.3813745 0.5297806 0.1997469), wk = 0.0032154 k( 177) = ( 0.3734661 0.5404944 0.2130634), wk = 0.0032154 k( 178) = ( 0.3655578 0.5512082 0.2263798), wk = 0.0032154 k( 179) = ( 0.3576494 0.5619220 0.2396963), wk = 0.0032154 k( 180) = ( 0.3497410 0.5726358 0.2530127), wk = 0.0032154 k( 181) = ( 0.3418327 0.5833496 0.2663292), wk = 0.0032154 k( 182) = ( 0.3339243 0.5940634 0.2796456), wk = 0.0032154 k( 183) = ( 0.3260159 0.6047773 0.2929621), wk = 0.0032154 k( 184) = ( 0.3181076 0.6154911 0.3062786), wk = 0.0032154 k( 185) = ( 0.3181076 0.6154911 0.3062786), wk = 0.0032154 k( 186) = ( 0.3013651 0.6106348 0.3123145), wk = 0.0032154 k( 187) = ( 0.2846225 0.6057786 0.3183504), wk = 0.0032154 k( 188) = ( 0.2678800 0.6009224 0.3243863), wk = 0.0032154 k( 189) = ( 0.2511375 0.5960662 0.3304223), wk = 0.0032154 k( 190) = ( 0.2343950 0.5912099 0.3364582), wk = 0.0032154 k( 191) = ( 0.2176525 0.5863537 0.3424941), wk = 0.0032154 k( 192) = ( 0.2009100 0.5814975 0.3485300), wk = 0.0032154 k( 193) = ( 0.1841675 0.5766413 0.3545660), wk = 0.0032154 k( 194) = ( 0.1674250 0.5717850 0.3606019), wk = 0.0032154 k( 195) = ( 0.1506825 0.5669288 0.3666378), wk = 0.0032154 k( 196) = ( 0.1339400 0.5620726 0.3726737), wk = 0.0032154 k( 197) = ( 0.1171975 0.5572163 0.3787097), wk = 0.0032154 k( 198) = ( 0.1004550 0.5523601 0.3847456), wk = 0.0032154 k( 199) = ( 0.0837125 0.5475039 0.3907815), wk = 0.0032154 k( 200) = ( 0.0669700 0.5426477 0.3968174), wk = 0.0032154 k( 201) = ( 0.0502275 0.5377914 0.4028533), wk = 0.0032154 k( 202) = ( 0.0334850 0.5329352 0.4088893), wk = 0.0032154 k( 203) = ( 0.0167425 0.5280790 0.4149252), wk = 0.0032154 k( 204) = ( 0.0000000 0.5232227 0.4209611), wk = 0.0032154 k( 205) = ( 0.0000000 0.5232227 0.4209611), wk = 0.0032154 k( 206) = ( 0.0078125 0.5126388 0.4341162), wk = 0.0032154 k( 207) = ( 0.0156250 0.5020549 0.4472712), wk = 0.0032154 k( 208) = ( 0.0234375 0.4914709 0.4604262), wk = 0.0032154 k( 209) = ( 0.0312500 0.4808870 0.4735813), wk = 0.0032154 k( 210) = ( 0.0390625 0.4703030 0.4867363), wk = 0.0032154 k( 211) = ( 0.0468750 0.4597191 0.4998913), wk = 0.0032154 k( 212) = ( 0.0546875 0.4491352 0.5130464), wk = 0.0032154 k( 213) = ( 0.0625000 0.4385512 0.5262014), wk = 0.0032154 k( 214) = ( 0.0703125 0.4279673 0.5393564), wk = 0.0032154 k( 215) = ( 0.0781250 0.4173833 0.5525115), wk = 0.0032154 k( 216) = ( 0.0859375 0.4067994 0.5656665), wk = 0.0032154 k( 217) = ( 0.0937500 0.3962155 0.5788215), wk = 0.0032154 k( 218) = ( 0.1015625 0.3856315 0.5919766), wk = 0.0032154 k( 219) = ( 0.1093750 0.3750476 0.6051316), wk = 0.0032154 k( 220) = ( 0.1171875 0.3644636 0.6182866), wk = 0.0032154 k( 221) = ( 0.1250000 0.3538797 0.6314417), wk = 0.0032154 k( 222) = ( 0.1328125 0.3432958 0.6445967), wk = 0.0032154 k( 223) = ( 0.1406250 0.3327118 0.6577517), wk = 0.0032154 k( 224) = ( 0.1484375 0.3221279 0.6709068), wk = 0.0032154 k( 225) = ( 0.1562500 0.3115439 0.6840618), wk = 0.0032154 k( 226) = ( 0.1640625 0.3009600 0.6972169), wk = 0.0032154 k( 227) = ( 0.1718750 0.2903761 0.7103719), wk = 0.0032154 k( 228) = ( 0.1796875 0.2797921 0.7235269), wk = 0.0032154 k( 229) = ( 0.1875000 0.2692082 0.7366820), wk = 0.0032154 k( 230) = ( 0.1953125 0.2586242 0.7498370), wk = 0.0032154 k( 231) = ( 0.2031250 0.2480403 0.7629920), wk = 0.0032154 k( 232) = ( 0.2109375 0.2374564 0.7761471), wk = 0.0032154 k( 233) = ( 0.2187500 0.2268724 0.7893021), wk = 0.0032154 k( 234) = ( 0.2265625 0.2162885 0.8024571), wk = 0.0032154 k( 235) = ( 0.2343750 0.2057045 0.8156122), wk = 0.0032154 k( 236) = ( 0.2421875 0.1951206 0.8287672), wk = 0.0032154 k( 237) = ( 0.2500000 0.1845367 0.8419222), wk = 0.0032154 k( 238) = ( 0.2500000 0.1845367 0.8419222), wk = 0.0032154 k( 239) = ( 0.2619048 0.1933241 0.8310001), wk = 0.0032154 k( 240) = ( 0.2738095 0.2021116 0.8200779), wk = 0.0032154 k( 241) = ( 0.2857143 0.2108990 0.8091558), wk = 0.0032154 k( 242) = ( 0.2976190 0.2196865 0.7982336), wk = 0.0032154 k( 243) = ( 0.3095238 0.2284740 0.7873115), wk = 0.0032154 k( 244) = ( 0.3214286 0.2372614 0.7763893), wk = 0.0032154 k( 245) = ( 0.3333333 0.2460489 0.7654672), wk = 0.0032154 k( 246) = ( 0.3452381 0.2548364 0.7545451), wk = 0.0032154 k( 247) = ( 0.3571429 0.2636238 0.7436229), wk = 0.0032154 k( 248) = ( 0.3690476 0.2724113 0.7327008), wk = 0.0032154 k( 249) = ( 0.3809524 0.2811987 0.7217786), wk = 0.0032154 k( 250) = ( 0.3928571 0.2899862 0.7108565), wk = 0.0032154 k( 251) = ( 0.4047619 0.2987736 0.6999343), wk = 0.0032154 k( 252) = ( 0.4166667 0.3075611 0.6890122), wk = 0.0032154 k( 253) = ( 0.4285714 0.3163486 0.6780900), wk = 0.0032154 k( 254) = ( 0.4404762 0.3251360 0.6671679), wk = 0.0032154 k( 255) = ( 0.4523810 0.3339235 0.6562457), wk = 0.0032154 k( 256) = ( 0.4642857 0.3427109 0.6453236), wk = 0.0032154 k( 257) = ( 0.4761905 0.3514984 0.6344015), wk = 0.0032154 k( 258) = ( 0.4880952 0.3602859 0.6234793), wk = 0.0032154 k( 259) = ( 0.5000000 0.3690733 0.6125572), wk = 0.0032154 k( 260) = ( 0.5000000 0.3690733 0.6125572), wk = 0.0032154 k( 261) = ( 0.5000000 0.3690733 0.5939948), wk = 0.0032154 k( 262) = ( 0.5000000 0.3690733 0.5754325), wk = 0.0032154 k( 263) = ( 0.5000000 0.3690733 0.5568701), wk = 0.0032154 k( 264) = ( 0.5000000 0.3690733 0.5383078), wk = 0.0032154 k( 265) = ( 0.5000000 0.3690733 0.5197455), wk = 0.0032154 k( 266) = ( 0.5000000 0.3690733 0.5011831), wk = 0.0032154 k( 267) = ( 0.5000000 0.3690733 0.4826208), wk = 0.0032154 k( 268) = ( 0.5000000 0.3690733 0.4640584), wk = 0.0032154 k( 269) = ( 0.5000000 0.3690733 0.4454961), wk = 0.0032154 k( 270) = ( 0.5000000 0.3690733 0.4269338), wk = 0.0032154 k( 271) = ( 0.5000000 0.3690733 0.4083714), wk = 0.0032154 k( 272) = ( 0.5000000 0.3690733 0.3898091), wk = 0.0032154 k( 273) = ( 0.5000000 0.3690733 0.3712468), wk = 0.0032154 k( 274) = ( 0.5000000 0.3690733 0.3526844), wk = 0.0032154 k( 275) = ( 0.5000000 0.3690733 0.3341221), wk = 0.0032154 k( 276) = ( 0.5000000 0.3690733 0.3155597), wk = 0.0032154 k( 277) = ( 0.5000000 0.3690733 0.2969974), wk = 0.0032154 k( 278) = ( 0.5000000 0.3690733 0.2784351), wk = 0.0032154 k( 279) = ( 0.5000000 0.3690733 0.2598727), wk = 0.0032154 k( 280) = ( 0.5000000 0.3690733 0.2413104), wk = 0.0032154 k( 281) = ( 0.5000000 0.3690733 0.2227481), wk = 0.0032154 k( 282) = ( 0.5000000 0.3690733 0.2041857), wk = 0.0032154 k( 283) = ( 0.5000000 0.3690733 0.1856234), wk = 0.0032154 k( 284) = ( 0.5000000 0.3690733 0.1670610), wk = 0.0032154 k( 285) = ( 0.5000000 0.3690733 0.1484987), wk = 0.0032154 k( 286) = ( 0.5000000 0.3690733 0.1299364), wk = 0.0032154 k( 287) = ( 0.5000000 0.3690733 0.1113740), wk = 0.0032154 k( 288) = ( 0.5000000 0.3690733 0.0928117), wk = 0.0032154 k( 289) = ( 0.5000000 0.3690733 0.0742494), wk = 0.0032154 k( 290) = ( 0.5000000 0.3690733 0.0556870), wk = 0.0032154 k( 291) = ( 0.5000000 0.3690733 0.0371247), wk = 0.0032154 k( 292) = ( 0.5000000 0.3690733 0.0185623), wk = 0.0032154 k( 293) = ( 0.5000000 0.3690733 -0.0000000), wk = 0.0032154 k( 294) = ( 0.0000000 0.0000000 0.8419222), wk = 0.0032154 k( 295) = ( 0.0147059 0.0108551 0.8419222), wk = 0.0032154 k( 296) = ( 0.0294118 0.0217102 0.8419222), wk = 0.0032154 k( 297) = ( 0.0441177 0.0325653 0.8419222), wk = 0.0032154 k( 298) = ( 0.0588235 0.0434204 0.8419222), wk = 0.0032154 k( 299) = ( 0.0735294 0.0542755 0.8419222), wk = 0.0032154 k( 300) = ( 0.0882353 0.0651306 0.8419222), wk = 0.0032154 k( 301) = ( 0.1029412 0.0759857 0.8419222), wk = 0.0032154 k( 302) = ( 0.1176471 0.0868408 0.8419222), wk = 0.0032154 k( 303) = ( 0.1323529 0.0976959 0.8419222), wk = 0.0032154 k( 304) = ( 0.1470588 0.1085510 0.8419222), wk = 0.0032154 k( 305) = ( 0.1617647 0.1194061 0.8419222), wk = 0.0032154 k( 306) = ( 0.1764706 0.1302612 0.8419222), wk = 0.0032154 k( 307) = ( 0.1911765 0.1411163 0.8419222), wk = 0.0032154 k( 308) = ( 0.2058823 0.1519714 0.8419222), wk = 0.0032154 k( 309) = ( 0.2205882 0.1628265 0.8419222), wk = 0.0032154 k( 310) = ( 0.2352941 0.1736816 0.8419222), wk = 0.0032154 k( 311) = ( 0.2500000 0.1845367 0.8419222), wk = 0.0032154 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0000000 0.0000000 0.0111111), wk = 0.0032154 k( 3) = ( 0.0000000 0.0000000 0.0222222), wk = 0.0032154 k( 4) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0032154 k( 5) = ( 0.0000000 0.0000000 0.0444444), wk = 0.0032154 k( 6) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0032154 k( 7) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0032154 k( 8) = ( 0.0000000 0.0000000 0.0777778), wk = 0.0032154 k( 9) = ( 0.0000000 0.0000000 0.0888889), wk = 0.0032154 k( 10) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0032154 k( 11) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0032154 k( 12) = ( 0.0000000 0.0000000 0.1222222), wk = 0.0032154 k( 13) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0032154 k( 14) = ( 0.0000000 0.0000000 0.1444444), wk = 0.0032154 k( 15) = ( 0.0000000 0.0000000 0.1555556), wk = 0.0032154 k( 16) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0032154 k( 17) = ( 0.0000000 0.0000000 0.1777778), wk = 0.0032154 k( 18) = ( 0.0000000 0.0000000 0.1888889), wk = 0.0032154 k( 19) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0032154 k( 20) = ( 0.0000000 0.0000000 0.2111111), wk = 0.0032154 k( 21) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0032154 k( 22) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0032154 k( 23) = ( 0.0000000 0.0000000 0.2444444), wk = 0.0032154 k( 24) = ( 0.0000000 0.0000000 0.2555556), wk = 0.0032154 k( 25) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0032154 k( 26) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0032154 k( 27) = ( 0.0000000 0.0000000 0.2888889), wk = 0.0032154 k( 28) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0032154 k( 29) = ( 0.0000000 0.0000000 0.3111111), wk = 0.0032154 k( 30) = ( 0.0000000 0.0000000 0.3222222), wk = 0.0032154 k( 31) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0032154 k( 32) = ( 0.0000000 0.0000000 0.3444444), wk = 0.0032154 k( 33) = ( 0.0000000 0.0000000 0.3555556), wk = 0.0032154 k( 34) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0032154 k( 35) = ( 0.0000000 0.0000000 0.3777778), wk = 0.0032154 k( 36) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0032154 k( 37) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0032154 k( 38) = ( 0.0000000 0.0000000 0.4111111), wk = 0.0032154 k( 39) = ( 0.0000000 0.0000000 0.4222222), wk = 0.0032154 k( 40) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0032154 k( 41) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0032154 k( 42) = ( 0.0000000 0.0000000 0.4555556), wk = 0.0032154 k( 43) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0032154 k( 44) = ( 0.0000000 0.0000000 0.4777778), wk = 0.0032154 k( 45) = ( 0.0000000 0.0000000 0.4888889), wk = 0.0032154 k( 46) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 47) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 48) = ( -0.0104781 0.0104781 0.5000000), wk = 0.0032154 k( 49) = ( -0.0209562 0.0209562 0.5000000), wk = 0.0032154 k( 50) = ( -0.0314343 0.0314343 0.5000000), wk = 0.0032154 k( 51) = ( -0.0419124 0.0419124 0.5000000), wk = 0.0032154 k( 52) = ( -0.0523904 0.0523904 0.5000000), wk = 0.0032154 k( 53) = ( -0.0628685 0.0628685 0.5000000), wk = 0.0032154 k( 54) = ( -0.0733466 0.0733466 0.5000000), wk = 0.0032154 k( 55) = ( -0.0838247 0.0838247 0.5000000), wk = 0.0032154 k( 56) = ( -0.0943028 0.0943028 0.5000000), wk = 0.0032154 k( 57) = ( -0.1047809 0.1047809 0.5000000), wk = 0.0032154 k( 58) = ( -0.1152589 0.1152589 0.5000000), wk = 0.0032154 k( 59) = ( -0.1257370 0.1257370 0.5000000), wk = 0.0032154 k( 60) = ( -0.1362151 0.1362151 0.5000000), wk = 0.0032154 k( 61) = ( -0.1362151 0.1362151 0.5000000), wk = 0.0032154 k( 62) = ( -0.1441235 0.1441235 0.4920916), wk = 0.0032154 k( 63) = ( -0.1520319 0.1520319 0.4841833), wk = 0.0032154 k( 64) = ( -0.1599402 0.1599402 0.4762749), wk = 0.0032154 k( 65) = ( -0.1678486 0.1678486 0.4683665), wk = 0.0032154 k( 66) = ( -0.1757570 0.1757570 0.4604582), wk = 0.0032154 k( 67) = ( -0.1836653 0.1836653 0.4525498), wk = 0.0032154 k( 68) = ( -0.1915737 0.1915737 0.4446414), wk = 0.0032154 k( 69) = ( -0.1994821 0.1994821 0.4367331), wk = 0.0032154 k( 70) = ( -0.2073904 0.2073904 0.4288247), wk = 0.0032154 k( 71) = ( -0.2152988 0.2152988 0.4209163), wk = 0.0032154 k( 72) = ( -0.2232072 0.2232072 0.4130080), wk = 0.0032154 k( 73) = ( -0.2311155 0.2311155 0.4050996), wk = 0.0032154 k( 74) = ( -0.2390239 0.2390239 0.3971912), wk = 0.0032154 k( 75) = ( -0.2469323 0.2469323 0.3892829), wk = 0.0032154 k( 76) = ( -0.2548406 0.2548406 0.3813745), wk = 0.0032154 k( 77) = ( -0.2627490 0.2627490 0.3734661), wk = 0.0032154 k( 78) = ( -0.2706574 0.2706574 0.3655578), wk = 0.0032154 k( 79) = ( -0.2785657 0.2785657 0.3576494), wk = 0.0032154 k( 80) = ( -0.2864741 0.2864741 0.3497410), wk = 0.0032154 k( 81) = ( -0.2943825 0.2943825 0.3418327), wk = 0.0032154 k( 82) = ( -0.3022908 0.3022908 0.3339243), wk = 0.0032154 k( 83) = ( -0.3101992 0.3101992 0.3260159), wk = 0.0032154 k( 84) = ( -0.3181076 0.3181076 0.3181076), wk = 0.0032154 k( 85) = ( -0.3181076 0.3181076 0.3181076), wk = 0.0032154 k( 86) = ( -0.3103488 0.3103488 0.3103488), wk = 0.0032154 k( 87) = ( -0.3025901 0.3025901 0.3025901), wk = 0.0032154 k( 88) = ( -0.2948314 0.2948314 0.2948314), wk = 0.0032154 k( 89) = ( -0.2870727 0.2870727 0.2870727), wk = 0.0032154 k( 90) = ( -0.2793140 0.2793140 0.2793140), wk = 0.0032154 k( 91) = ( -0.2715552 0.2715552 0.2715552), wk = 0.0032154 k( 92) = ( -0.2637965 0.2637965 0.2637965), wk = 0.0032154 k( 93) = ( -0.2560378 0.2560378 0.2560378), wk = 0.0032154 k( 94) = ( -0.2482791 0.2482791 0.2482791), wk = 0.0032154 k( 95) = ( -0.2405203 0.2405203 0.2405204), wk = 0.0032154 k( 96) = ( -0.2327616 0.2327616 0.2327616), wk = 0.0032154 k( 97) = ( -0.2250029 0.2250029 0.2250029), wk = 0.0032154 k( 98) = ( -0.2172442 0.2172442 0.2172442), wk = 0.0032154 k( 99) = ( -0.2094855 0.2094855 0.2094855), wk = 0.0032154 k( 100) = ( -0.2017268 0.2017268 0.2017268), wk = 0.0032154 k( 101) = ( -0.1939680 0.1939680 0.1939680), wk = 0.0032154 k( 102) = ( -0.1862093 0.1862093 0.1862093), wk = 0.0032154 k( 103) = ( -0.1784506 0.1784506 0.1784506), wk = 0.0032154 k( 104) = ( -0.1706919 0.1706919 0.1706919), wk = 0.0032154 k( 105) = ( -0.1629331 0.1629331 0.1629331), wk = 0.0032154 k( 106) = ( -0.1551744 0.1551744 0.1551744), wk = 0.0032154 k( 107) = ( -0.1474157 0.1474157 0.1474157), wk = 0.0032154 k( 108) = ( -0.1396570 0.1396570 0.1396570), wk = 0.0032154 k( 109) = ( -0.1318983 0.1318983 0.1318983), wk = 0.0032154 k( 110) = ( -0.1241395 0.1241395 0.1241395), wk = 0.0032154 k( 111) = ( -0.1163808 0.1163808 0.1163808), wk = 0.0032154 k( 112) = ( -0.1086221 0.1086221 0.1086221), wk = 0.0032154 k( 113) = ( -0.1008634 0.1008634 0.1008634), wk = 0.0032154 k( 114) = ( -0.0931046 0.0931046 0.0931047), wk = 0.0032154 k( 115) = ( -0.0853459 0.0853459 0.0853459), wk = 0.0032154 k( 116) = ( -0.0775872 0.0775872 0.0775872), wk = 0.0032154 k( 117) = ( -0.0698285 0.0698285 0.0698285), wk = 0.0032154 k( 118) = ( -0.0620698 0.0620698 0.0620698), wk = 0.0032154 k( 119) = ( -0.0543110 0.0543110 0.0543110), wk = 0.0032154 k( 120) = ( -0.0465523 0.0465523 0.0465523), wk = 0.0032154 k( 121) = ( -0.0387936 0.0387936 0.0387936), wk = 0.0032154 k( 122) = ( -0.0310349 0.0310349 0.0310349), wk = 0.0032154 k( 123) = ( -0.0232762 0.0232762 0.0232762), wk = 0.0032154 k( 124) = ( -0.0155174 0.0155174 0.0155174), wk = 0.0032154 k( 125) = ( -0.0077587 0.0077587 0.0077587), wk = 0.0032154 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 128) = ( 0.0151515 0.0151515 -0.0151515), wk = 0.0032154 k( 129) = ( 0.0303030 0.0303030 -0.0303030), wk = 0.0032154 k( 130) = ( 0.0454546 0.0454546 -0.0454546), wk = 0.0032154 k( 131) = ( 0.0606061 0.0606061 -0.0606061), wk = 0.0032154 k( 132) = ( 0.0757576 0.0757576 -0.0757576), wk = 0.0032154 k( 133) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0032154 k( 134) = ( 0.1060606 0.1060606 -0.1060606), wk = 0.0032154 k( 135) = ( 0.1212121 0.1212121 -0.1212121), wk = 0.0032154 k( 136) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0032154 k( 137) = ( 0.1515151 0.1515151 -0.1515151), wk = 0.0032154 k( 138) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0032154 k( 139) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0032154 k( 140) = ( 0.1969697 0.1969697 -0.1969697), wk = 0.0032154 k( 141) = ( 0.2121212 0.2121212 -0.2121212), wk = 0.0032154 k( 142) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0032154 k( 143) = ( 0.2424242 0.2424242 -0.2424242), wk = 0.0032154 k( 144) = ( 0.2575758 0.2575758 -0.2575758), wk = 0.0032154 k( 145) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0032154 k( 146) = ( 0.2878788 0.2878788 -0.2878788), wk = 0.0032154 k( 147) = ( 0.3030303 0.3030303 -0.3030303), wk = 0.0032154 k( 148) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0032154 k( 149) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0032154 k( 150) = ( 0.3484849 0.3484849 -0.3484849), wk = 0.0032154 k( 151) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0032154 k( 152) = ( 0.3787879 0.3787879 -0.3787879), wk = 0.0032154 k( 153) = ( 0.3939394 0.3939394 -0.3939394), wk = 0.0032154 k( 154) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0032154 k( 155) = ( 0.4242424 0.4242424 -0.4242424), wk = 0.0032154 k( 156) = ( 0.4393939 0.4393939 -0.4393939), wk = 0.0032154 k( 157) = ( 0.4545455 0.4545454 -0.4545454), wk = 0.0032154 k( 158) = ( 0.4696970 0.4696970 -0.4696970), wk = 0.0032154 k( 159) = ( 0.4848485 0.4848485 -0.4848485), wk = 0.0032154 k( 160) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032154 k( 161) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032154 k( 162) = ( 0.4920916 0.5079084 -0.4920916), wk = 0.0032154 k( 163) = ( 0.4841833 0.5158167 -0.4841833), wk = 0.0032154 k( 164) = ( 0.4762749 0.5237251 -0.4762749), wk = 0.0032154 k( 165) = ( 0.4683665 0.5316335 -0.4683665), wk = 0.0032154 k( 166) = ( 0.4604582 0.5395418 -0.4604582), wk = 0.0032154 k( 167) = ( 0.4525498 0.5474502 -0.4525498), wk = 0.0032154 k( 168) = ( 0.4446414 0.5553586 -0.4446414), wk = 0.0032154 k( 169) = ( 0.4367331 0.5632669 -0.4367331), wk = 0.0032154 k( 170) = ( 0.4288247 0.5711753 -0.4288247), wk = 0.0032154 k( 171) = ( 0.4209163 0.5790837 -0.4209163), wk = 0.0032154 k( 172) = ( 0.4130080 0.5869920 -0.4130080), wk = 0.0032154 k( 173) = ( 0.4050996 0.5949004 -0.4050996), wk = 0.0032154 k( 174) = ( 0.3971912 0.6028088 -0.3971912), wk = 0.0032154 k( 175) = ( 0.3892829 0.6107171 -0.3892829), wk = 0.0032154 k( 176) = ( 0.3813745 0.6186255 -0.3813745), wk = 0.0032154 k( 177) = ( 0.3734661 0.6265339 -0.3734661), wk = 0.0032154 k( 178) = ( 0.3655578 0.6344422 -0.3655578), wk = 0.0032154 k( 179) = ( 0.3576494 0.6423506 -0.3576494), wk = 0.0032154 k( 180) = ( 0.3497410 0.6502590 -0.3497410), wk = 0.0032154 k( 181) = ( 0.3418327 0.6581673 -0.3418327), wk = 0.0032154 k( 182) = ( 0.3339243 0.6660757 -0.3339243), wk = 0.0032154 k( 183) = ( 0.3260159 0.6739841 -0.3260159), wk = 0.0032154 k( 184) = ( 0.3181076 0.6818924 -0.3181076), wk = 0.0032154 k( 185) = ( 0.3181076 0.6818924 -0.3181076), wk = 0.0032154 k( 186) = ( 0.3013651 0.6723191 -0.3013651), wk = 0.0032154 k( 187) = ( 0.2846225 0.6627459 -0.2846226), wk = 0.0032154 k( 188) = ( 0.2678800 0.6531726 -0.2678800), wk = 0.0032154 k( 189) = ( 0.2511375 0.6435993 -0.2511375), wk = 0.0032154 k( 190) = ( 0.2343950 0.6340260 -0.2343951), wk = 0.0032154 k( 191) = ( 0.2176525 0.6244527 -0.2176525), wk = 0.0032154 k( 192) = ( 0.2009100 0.6148794 -0.2009100), wk = 0.0032154 k( 193) = ( 0.1841675 0.6053061 -0.1841675), wk = 0.0032154 k( 194) = ( 0.1674250 0.5957329 -0.1674250), wk = 0.0032154 k( 195) = ( 0.1506825 0.5861596 -0.1506825), wk = 0.0032154 k( 196) = ( 0.1339400 0.5765863 -0.1339400), wk = 0.0032154 k( 197) = ( 0.1171975 0.5670130 -0.1171975), wk = 0.0032154 k( 198) = ( 0.1004550 0.5574397 -0.1004550), wk = 0.0032154 k( 199) = ( 0.0837125 0.5478664 -0.0837125), wk = 0.0032154 k( 200) = ( 0.0669700 0.5382931 -0.0669700), wk = 0.0032154 k( 201) = ( 0.0502275 0.5287199 -0.0502275), wk = 0.0032154 k( 202) = ( 0.0334850 0.5191466 -0.0334850), wk = 0.0032154 k( 203) = ( 0.0167425 0.5095733 -0.0167425), wk = 0.0032154 k( 204) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032154 k( 205) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032154 k( 206) = ( 0.0078125 0.4921875 0.0078125), wk = 0.0032154 k( 207) = ( 0.0156250 0.4843750 0.0156250), wk = 0.0032154 k( 208) = ( 0.0234375 0.4765625 0.0234375), wk = 0.0032154 k( 209) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0032154 k( 210) = ( 0.0390625 0.4609375 0.0390625), wk = 0.0032154 k( 211) = ( 0.0468750 0.4531250 0.0468750), wk = 0.0032154 k( 212) = ( 0.0546875 0.4453125 0.0546875), wk = 0.0032154 k( 213) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0032154 k( 214) = ( 0.0703125 0.4296875 0.0703125), wk = 0.0032154 k( 215) = ( 0.0781250 0.4218750 0.0781250), wk = 0.0032154 k( 216) = ( 0.0859375 0.4140625 0.0859375), wk = 0.0032154 k( 217) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0032154 k( 218) = ( 0.1015625 0.3984375 0.1015625), wk = 0.0032154 k( 219) = ( 0.1093750 0.3906250 0.1093750), wk = 0.0032154 k( 220) = ( 0.1171875 0.3828125 0.1171875), wk = 0.0032154 k( 221) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0032154 k( 222) = ( 0.1328125 0.3671875 0.1328125), wk = 0.0032154 k( 223) = ( 0.1406250 0.3593750 0.1406250), wk = 0.0032154 k( 224) = ( 0.1484375 0.3515625 0.1484375), wk = 0.0032154 k( 225) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0032154 k( 226) = ( 0.1640625 0.3359375 0.1640625), wk = 0.0032154 k( 227) = ( 0.1718750 0.3281250 0.1718750), wk = 0.0032154 k( 228) = ( 0.1796875 0.3203125 0.1796875), wk = 0.0032154 k( 229) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0032154 k( 230) = ( 0.1953125 0.3046875 0.1953125), wk = 0.0032154 k( 231) = ( 0.2031250 0.2968750 0.2031250), wk = 0.0032154 k( 232) = ( 0.2109375 0.2890625 0.2109375), wk = 0.0032154 k( 233) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0032154 k( 234) = ( 0.2265625 0.2734375 0.2265625), wk = 0.0032154 k( 235) = ( 0.2343750 0.2656250 0.2343750), wk = 0.0032154 k( 236) = ( 0.2421875 0.2578125 0.2421875), wk = 0.0032154 k( 237) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032154 k( 238) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032154 k( 239) = ( 0.2619048 0.2619048 0.2316088), wk = 0.0032154 k( 240) = ( 0.2738095 0.2738095 0.2132176), wk = 0.0032154 k( 241) = ( 0.2857143 0.2857143 0.1948264), wk = 0.0032154 k( 242) = ( 0.2976190 0.2976190 0.1764352), wk = 0.0032154 k( 243) = ( 0.3095238 0.3095238 0.1580440), wk = 0.0032154 k( 244) = ( 0.3214286 0.3214286 0.1396528), wk = 0.0032154 k( 245) = ( 0.3333333 0.3333333 0.1212616), wk = 0.0032154 k( 246) = ( 0.3452381 0.3452381 0.1028704), wk = 0.0032154 k( 247) = ( 0.3571429 0.3571429 0.0844792), wk = 0.0032154 k( 248) = ( 0.3690476 0.3690476 0.0660880), wk = 0.0032154 k( 249) = ( 0.3809524 0.3809524 0.0476968), wk = 0.0032154 k( 250) = ( 0.3928571 0.3928571 0.0293056), wk = 0.0032154 k( 251) = ( 0.4047619 0.4047619 0.0109144), wk = 0.0032154 k( 252) = ( 0.4166667 0.4166667 -0.0074768), wk = 0.0032154 k( 253) = ( 0.4285714 0.4285714 -0.0258679), wk = 0.0032154 k( 254) = ( 0.4404762 0.4404762 -0.0442591), wk = 0.0032154 k( 255) = ( 0.4523810 0.4523810 -0.0626503), wk = 0.0032154 k( 256) = ( 0.4642857 0.4642857 -0.0810415), wk = 0.0032154 k( 257) = ( 0.4761905 0.4761905 -0.0994327), wk = 0.0032154 k( 258) = ( 0.4880952 0.4880952 -0.1178239), wk = 0.0032154 k( 259) = ( 0.5000000 0.5000000 -0.1362151), wk = 0.0032154 k( 260) = ( 0.5000000 0.5000000 -0.1362151), wk = 0.0032154 k( 261) = ( 0.5000000 0.5000000 -0.1472389), wk = 0.0032154 k( 262) = ( 0.5000000 0.5000000 -0.1582627), wk = 0.0032154 k( 263) = ( 0.5000000 0.5000000 -0.1692865), wk = 0.0032154 k( 264) = ( 0.5000000 0.5000000 -0.1803103), wk = 0.0032154 k( 265) = ( 0.5000000 0.5000000 -0.1913340), wk = 0.0032154 k( 266) = ( 0.5000000 0.5000000 -0.2023578), wk = 0.0032154 k( 267) = ( 0.5000000 0.5000000 -0.2133816), wk = 0.0032154 k( 268) = ( 0.5000000 0.5000000 -0.2244054), wk = 0.0032154 k( 269) = ( 0.5000000 0.5000000 -0.2354292), wk = 0.0032154 k( 270) = ( 0.5000000 0.5000000 -0.2464530), wk = 0.0032154 k( 271) = ( 0.5000000 0.5000000 -0.2574768), wk = 0.0032154 k( 272) = ( 0.5000000 0.5000000 -0.2685005), wk = 0.0032154 k( 273) = ( 0.5000000 0.5000000 -0.2795243), wk = 0.0032154 k( 274) = ( 0.5000000 0.5000000 -0.2905481), wk = 0.0032154 k( 275) = ( 0.5000000 0.5000000 -0.3015719), wk = 0.0032154 k( 276) = ( 0.5000000 0.5000000 -0.3125957), wk = 0.0032154 k( 277) = ( 0.5000000 0.5000000 -0.3236195), wk = 0.0032154 k( 278) = ( 0.5000000 0.5000000 -0.3346432), wk = 0.0032154 k( 279) = ( 0.5000000 0.5000000 -0.3456670), wk = 0.0032154 k( 280) = ( 0.5000000 0.5000000 -0.3566908), wk = 0.0032154 k( 281) = ( 0.5000000 0.5000000 -0.3677146), wk = 0.0032154 k( 282) = ( 0.5000000 0.5000000 -0.3787384), wk = 0.0032154 k( 283) = ( 0.5000000 0.5000000 -0.3897622), wk = 0.0032154 k( 284) = ( 0.5000000 0.5000000 -0.4007859), wk = 0.0032154 k( 285) = ( 0.5000000 0.5000000 -0.4118097), wk = 0.0032154 k( 286) = ( 0.5000000 0.5000000 -0.4228335), wk = 0.0032154 k( 287) = ( 0.5000000 0.5000000 -0.4338573), wk = 0.0032154 k( 288) = ( 0.5000000 0.5000000 -0.4448811), wk = 0.0032154 k( 289) = ( 0.5000000 0.5000000 -0.4559049), wk = 0.0032154 k( 290) = ( 0.5000000 0.5000000 -0.4669287), wk = 0.0032154 k( 291) = ( 0.5000000 0.5000000 -0.4779524), wk = 0.0032154 k( 292) = ( 0.5000000 0.5000000 -0.4889762), wk = 0.0032154 k( 293) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0032154 k( 294) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 295) = ( 0.0147059 0.0147059 0.4852941), wk = 0.0032154 k( 296) = ( 0.0294118 0.0294118 0.4705882), wk = 0.0032154 k( 297) = ( 0.0441177 0.0441177 0.4558823), wk = 0.0032154 k( 298) = ( 0.0588235 0.0588235 0.4411765), wk = 0.0032154 k( 299) = ( 0.0735294 0.0735294 0.4264706), wk = 0.0032154 k( 300) = ( 0.0882353 0.0882353 0.4117647), wk = 0.0032154 k( 301) = ( 0.1029412 0.1029412 0.3970588), wk = 0.0032154 k( 302) = ( 0.1176471 0.1176471 0.3823529), wk = 0.0032154 k( 303) = ( 0.1323529 0.1323529 0.3676471), wk = 0.0032154 k( 304) = ( 0.1470588 0.1470588 0.3529412), wk = 0.0032154 k( 305) = ( 0.1617647 0.1617647 0.3382353), wk = 0.0032154 k( 306) = ( 0.1764706 0.1764706 0.3235294), wk = 0.0032154 k( 307) = ( 0.1911765 0.1911765 0.3088235), wk = 0.0032154 k( 308) = ( 0.2058823 0.2058823 0.2941177), wk = 0.0032154 k( 309) = ( 0.2205882 0.2205882 0.2794118), wk = 0.0032154 k( 310) = ( 0.2352941 0.2352941 0.2647059), wk = 0.0032154 k( 311) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032154 Dense grid: 32983 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 27165 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 222, 40) NL pseudopotentials 0.28 Mb ( 111, 164) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1032) G-vector shells 0.00 Mb ( 484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 222, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.20 Mb ( 164, 2, 40) The potential is recalculated from file : ./GeS2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.2 secs Computing kpt #: 2 total cpu time spent up to now is 5.1 secs Computing kpt #: 3 total cpu time spent up to now is 6.1 secs Computing kpt #: 4 total cpu time spent up to now is 7.1 secs Computing kpt #: 5 total cpu time spent up to now is 8.1 secs Computing kpt #: 6 total cpu time spent up to now is 9.1 secs Computing kpt #: 7 total cpu time spent up to now is 10.2 secs Computing kpt #: 8 total cpu time spent up to now is 11.2 secs Computing kpt #: 9 total cpu time spent up to now is 12.2 secs Computing kpt #: 10 total cpu time spent up to now is 13.2 secs Computing kpt #: 11 total cpu time spent up to now is 14.1 secs Computing kpt #: 12 total cpu time spent up to now is 15.0 secs Computing kpt #: 13 total cpu time spent up to now is 15.9 secs Computing kpt #: 14 total cpu time spent up to now is 16.8 secs Computing kpt #: 15 total cpu time spent up to now is 17.7 secs Computing kpt #: 16 total cpu time spent up to now is 18.6 secs Computing kpt #: 17 total cpu time spent up to now is 19.5 secs Computing kpt #: 18 total cpu time spent up to now is 20.3 secs Computing kpt #: 19 total cpu time spent up to now is 21.1 secs Computing kpt #: 20 total cpu time spent up to now is 21.9 secs Computing kpt #: 21 total cpu time spent up to now is 22.8 secs Computing kpt #: 22 total cpu time spent up to now is 23.6 secs Computing kpt #: 23 total cpu time spent up to now is 24.4 secs Computing kpt #: 24 total cpu time spent up to now is 25.3 secs Computing kpt #: 25 total cpu time spent up to now is 26.1 secs Computing kpt #: 26 total cpu time spent up to now is 26.9 secs Computing kpt #: 27 total cpu time spent up to now is 27.8 secs Computing kpt #: 28 total cpu time spent up to now is 28.7 secs Computing kpt #: 29 total cpu time spent up to now is 29.5 secs Computing kpt #: 30 total cpu time spent up to now is 30.4 secs Computing kpt #: 31 total cpu time spent up to now is 31.2 secs Computing kpt #: 32 total cpu time spent up to now is 32.1 secs Computing kpt #: 33 total cpu time spent up to now is 33.0 secs Computing kpt #: 34 total cpu time spent up to now is 33.9 secs Computing kpt #: 35 total cpu time spent up to now is 34.8 secs Computing kpt #: 36 total cpu time spent up to now is 35.7 secs Computing kpt #: 37 total cpu time spent up to now is 36.8 secs Computing kpt #: 38 total cpu time spent up to now is 37.8 secs Computing kpt #: 39 total cpu time spent up to now is 38.7 secs Computing kpt #: 40 total cpu time spent up to now is 39.7 secs Computing kpt #: 41 total cpu time spent up to now is 40.6 secs Computing kpt #: 42 total cpu time spent up to now is 41.5 secs Computing kpt #: 43 total cpu time spent up to now is 42.4 secs Computing kpt #: 44 total cpu time spent up to now is 43.3 secs Computing kpt #: 45 total cpu time spent up to now is 44.2 secs Computing kpt #: 46 total cpu time spent up to now is 45.1 secs Computing kpt #: 47 total cpu time spent up to now is 45.9 secs Computing kpt #: 48 total cpu time spent up to now is 46.8 secs Computing kpt #: 49 total cpu time spent up to now is 47.7 secs Computing kpt #: 50 total cpu time spent up to now is 48.6 secs Computing kpt #: 51 total cpu time spent up to now is 49.5 secs Computing kpt #: 52 total cpu time spent up to now is 50.4 secs Computing kpt #: 53 total cpu time spent up to now is 51.3 secs Computing kpt #: 54 total cpu time spent up to now is 52.2 secs Computing kpt #: 55 total cpu time spent up to now is 53.1 secs Computing kpt #: 56 total cpu time spent up to now is 54.1 secs Computing kpt #: 57 total cpu time spent up to now is 55.0 secs Computing kpt #: 58 total cpu time spent up to now is 55.9 secs Computing kpt #: 59 total cpu time spent up to now is 56.8 secs Computing kpt #: 60 total cpu time spent up to now is 57.7 secs Computing kpt #: 61 total cpu time spent up to now is 58.6 secs Computing kpt #: 62 total cpu time spent up to now is 59.5 secs Computing kpt #: 63 total cpu time spent up to now is 60.4 secs Computing kpt #: 64 total cpu time spent up to now is 61.3 secs Computing kpt #: 65 total cpu time spent up to now is 62.1 secs Computing kpt #: 66 total cpu time spent up to now is 64.9 secs Computing kpt #: 67 total cpu time spent up to now is 67.4 secs Computing kpt #: 68 total cpu time spent up to now is 68.3 secs Computing kpt #: 69 total cpu time spent up to now is 69.2 secs Computing kpt #: 70 total cpu time spent up to now is 70.0 secs Computing kpt #: 71 total cpu time spent up to now is 70.9 secs Computing kpt #: 72 total cpu time spent up to now is 71.7 secs Computing kpt #: 73 total cpu time spent up to now is 72.6 secs Computing kpt #: 74 total cpu time spent up to now is 73.4 secs Computing kpt #: 75 total cpu time spent up to now is 74.2 secs Computing kpt #: 76 total cpu time spent up to now is 75.0 secs Computing kpt #: 77 total cpu time spent up to now is 75.8 secs Computing kpt #: 78 total cpu time spent up to now is 76.7 secs Computing kpt #: 79 total cpu time spent up to now is 77.5 secs Computing kpt #: 80 total cpu time spent up to now is 78.3 secs Computing kpt #: 81 total cpu time spent up to now is 79.0 secs Computing kpt #: 82 total cpu time spent up to now is 79.8 secs Computing kpt #: 83 total cpu time spent up to now is 80.6 secs Computing kpt #: 84 total cpu time spent up to now is 81.4 secs Computing kpt #: 85 total cpu time spent up to now is 82.2 secs Computing kpt #: 86 total cpu time spent up to now is 83.0 secs Computing kpt #: 87 total cpu time spent up to now is 83.8 secs Computing kpt #: 88 total cpu time spent up to now is 84.6 secs Computing kpt #: 89 total cpu time spent up to now is 85.5 secs Computing kpt #: 90 total cpu time spent up to now is 86.3 secs Computing kpt #: 91 total cpu time spent up to now is 87.1 secs Computing kpt #: 92 total cpu time spent up to now is 88.0 secs Computing kpt #: 93 total cpu time spent up to now is 88.9 secs Computing kpt #: 94 total cpu time spent up to now is 89.8 secs Computing kpt #: 95 total cpu time spent up to now is 90.7 secs Computing kpt #: 96 total cpu time spent up to now is 91.5 secs Computing kpt #: 97 total cpu time spent up to now is 92.4 secs Computing kpt #: 98 total cpu time spent up to now is 93.2 secs Computing kpt #: 99 total cpu time spent up to now is 94.0 secs Computing kpt #: 100 total cpu time spent up to now is 94.9 secs Computing kpt #: 101 total cpu time spent up to now is 95.7 secs Computing kpt #: 102 total cpu time spent up to now is 96.5 secs Computing kpt #: 103 total cpu time spent up to now is 97.3 secs Computing kpt #: 104 total cpu time spent up to now is 98.1 secs Computing kpt #: 105 total cpu time spent up to now is 99.0 secs Computing kpt #: 106 total cpu time spent up to now is 99.8 secs Computing kpt #: 107 total cpu time spent up to now is 100.8 secs Computing kpt #: 108 total cpu time spent up to now is 101.8 secs Computing kpt #: 109 total cpu time spent up to now is 102.7 secs Computing kpt #: 110 total cpu time spent up to now is 103.5 secs Computing kpt #: 111 total cpu time spent up to now is 104.4 secs Computing kpt #: 112 total cpu time spent up to now is 105.3 secs Computing kpt #: 113 total cpu time spent up to now is 106.2 secs Computing kpt #: 114 total cpu time spent up to now is 107.1 secs Computing kpt #: 115 total cpu time spent up to now is 108.0 secs Computing kpt #: 116 total cpu time spent up to now is 108.9 secs Computing kpt #: 117 total cpu time spent up to now is 109.9 secs Computing kpt #: 118 total cpu time spent up to now is 110.9 secs Computing kpt #: 119 total cpu time spent up to now is 111.9 secs Computing kpt #: 120 total cpu time spent up to now is 112.9 secs Computing kpt #: 121 total cpu time spent up to now is 113.9 secs Computing kpt #: 122 total cpu time spent up to now is 114.8 secs Computing kpt #: 123 total cpu time spent up to now is 115.8 secs Computing kpt #: 124 total cpu time spent up to now is 116.8 secs Computing kpt #: 125 total cpu time spent up to now is 117.8 secs Computing kpt #: 126 total cpu time spent up to now is 118.8 secs Computing kpt #: 127 total cpu time spent up to now is 119.7 secs Computing kpt #: 128 total cpu time spent up to now is 120.7 secs Computing kpt #: 129 total cpu time spent up to now is 121.7 secs Computing kpt #: 130 total cpu time spent up to now is 122.6 secs Computing kpt #: 131 total cpu time spent up to now is 123.6 secs Computing kpt #: 132 total cpu time spent up to now is 124.6 secs Computing kpt #: 133 total cpu time spent up to now is 125.6 secs Computing kpt #: 134 total cpu time spent up to now is 126.5 secs Computing kpt #: 135 total cpu time spent up to now is 127.4 secs Computing kpt #: 136 total cpu time spent up to now is 128.3 secs Computing kpt #: 137 total cpu time spent up to now is 129.3 secs Computing kpt #: 138 total cpu time spent up to now is 130.2 secs Computing kpt #: 139 total cpu time spent up to now is 131.1 secs Computing kpt #: 140 total cpu time spent up to now is 132.0 secs Computing kpt #: 141 total cpu time spent up to now is 132.9 secs Computing kpt #: 142 total cpu time spent up to now is 133.8 secs Computing kpt #: 143 total cpu time spent up to now is 134.7 secs Computing kpt #: 144 total cpu time spent up to now is 135.6 secs Computing kpt #: 145 total cpu time spent up to now is 136.5 secs Computing kpt #: 146 total cpu time spent up to now is 137.4 secs Computing kpt #: 147 total cpu time spent up to now is 138.2 secs Computing kpt #: 148 total cpu time spent up to now is 139.0 secs Computing kpt #: 149 total cpu time spent up to now is 139.7 secs Computing kpt #: 150 total cpu time spent up to now is 140.5 secs Computing kpt #: 151 total cpu time spent up to now is 141.2 secs Computing kpt #: 152 total cpu time spent up to now is 141.9 secs Computing kpt #: 153 total cpu time spent up to now is 142.5 secs Computing kpt #: 154 total cpu time spent up to now is 143.2 secs Computing kpt #: 155 total cpu time spent up to now is 143.9 secs Computing kpt #: 156 total cpu time spent up to now is 144.5 secs Computing kpt #: 157 total cpu time spent up to now is 145.2 secs Computing kpt #: 158 total cpu time spent up to now is 145.8 secs Computing kpt #: 159 total cpu time spent up to now is 146.5 secs Computing kpt #: 160 total cpu time spent up to now is 147.1 secs Computing kpt #: 161 total cpu time spent up to now is 147.8 secs Computing kpt #: 162 total cpu time spent up to now is 148.4 secs Computing kpt #: 163 total cpu time spent up to now is 149.1 secs Computing kpt #: 164 total cpu time spent up to now is 149.8 secs Computing kpt #: 165 total cpu time spent up to now is 150.4 secs Computing kpt #: 166 total cpu time spent up to now is 151.1 secs Computing kpt #: 167 total cpu time spent up to now is 151.8 secs Computing kpt #: 168 total cpu time spent up to now is 152.5 secs Computing kpt #: 169 total cpu time spent up to now is 153.2 secs Computing kpt #: 170 total cpu time spent up to now is 153.8 secs Computing kpt #: 171 total cpu time spent up to now is 154.5 secs Computing kpt #: 172 total cpu time spent up to now is 155.2 secs Computing kpt #: 173 total cpu time spent up to now is 155.9 secs Computing kpt #: 174 total cpu time spent up to now is 156.6 secs Computing kpt #: 175 total cpu time spent up to now is 157.3 secs Computing kpt #: 176 total cpu time spent up to now is 157.9 secs Computing kpt #: 177 total cpu time spent up to now is 158.6 secs Computing kpt #: 178 total cpu time spent up to now is 159.3 secs Computing kpt #: 179 total cpu time spent up to now is 160.0 secs Computing kpt #: 180 total cpu time spent up to now is 160.8 secs Computing kpt #: 181 total cpu time spent up to now is 161.6 secs Computing kpt #: 182 total cpu time spent up to now is 162.4 secs Computing kpt #: 183 total cpu time spent up to now is 163.2 secs Computing kpt #: 184 total cpu time spent up to now is 164.0 secs Computing kpt #: 185 total cpu time spent up to now is 164.8 secs Computing kpt #: 186 total cpu time spent up to now is 165.5 secs Computing kpt #: 187 total cpu time spent up to now is 166.3 secs Computing kpt #: 188 total cpu time spent up to now is 167.1 secs Computing kpt #: 189 total cpu time spent up to now is 168.0 secs Computing kpt #: 190 total cpu time spent up to now is 168.8 secs Computing kpt #: 191 total cpu time spent up to now is 169.6 secs Computing kpt #: 192 total cpu time spent up to now is 170.5 secs Computing kpt #: 193 total cpu time spent up to now is 171.3 secs Computing kpt #: 194 total cpu time spent up to now is 172.2 secs Computing kpt #: 195 total cpu time spent up to now is 173.1 secs Computing kpt #: 196 total cpu time spent up to now is 174.0 secs Computing kpt #: 197 total cpu time spent up to now is 174.9 secs Computing kpt #: 198 total cpu time spent up to now is 175.9 secs Computing kpt #: 199 total cpu time spent up to now is 176.9 secs Computing kpt #: 200 total cpu time spent up to now is 177.9 secs Computing kpt #: 201 total cpu time spent up to now is 178.8 secs Computing kpt #: 202 total cpu time spent up to now is 179.7 secs Computing kpt #: 203 total cpu time spent up to now is 180.6 secs Computing kpt #: 204 total cpu time spent up to now is 181.5 secs Computing kpt #: 205 total cpu time spent up to now is 182.4 secs Computing kpt #: 206 total cpu time spent up to now is 183.3 secs Computing kpt #: 207 total cpu time spent up to now is 184.2 secs Computing kpt #: 208 total cpu time spent up to now is 185.1 secs Computing kpt #: 209 total cpu time spent up to now is 186.0 secs Computing kpt #: 210 total cpu time spent up to now is 186.9 secs Computing kpt #: 211 total cpu time spent up to now is 187.8 secs Computing kpt #: 212 total cpu time spent up to now is 188.7 secs Computing kpt #: 213 total cpu time spent up to now is 189.5 secs Computing kpt #: 214 total cpu time spent up to now is 190.4 secs Computing kpt #: 215 total cpu time spent up to now is 191.3 secs Computing kpt #: 216 total cpu time spent up to now is 192.1 secs Computing kpt #: 217 total cpu time spent up to now is 193.0 secs Computing kpt #: 218 total cpu time spent up to now is 193.8 secs Computing kpt #: 219 total cpu time spent up to now is 194.7 secs Computing kpt #: 220 total cpu time spent up to now is 195.5 secs Computing kpt #: 221 total cpu time spent up to now is 196.3 secs Computing kpt #: 222 total cpu time spent up to now is 197.2 secs Computing kpt #: 223 total cpu time spent up to now is 198.0 secs Computing kpt #: 224 total cpu time spent up to now is 198.8 secs Computing kpt #: 225 total cpu time spent up to now is 199.7 secs Computing kpt #: 226 total cpu time spent up to now is 200.5 secs Computing kpt #: 227 total cpu time spent up to now is 201.3 secs Computing kpt #: 228 total cpu time spent up to now is 202.2 secs Computing kpt #: 229 total cpu time spent up to now is 203.1 secs Computing kpt #: 230 total cpu time spent up to now is 203.9 secs Computing kpt #: 231 total cpu time spent up to now is 204.8 secs Computing kpt #: 232 total cpu time spent up to now is 205.6 secs Computing kpt #: 233 total cpu time spent up to now is 206.4 secs Computing kpt #: 234 total cpu time spent up to now is 207.3 secs Computing kpt #: 235 total cpu time spent up to now is 208.1 secs Computing kpt #: 236 total cpu time spent up to now is 208.9 secs Computing kpt #: 237 total cpu time spent up to now is 209.7 secs Computing kpt #: 238 total cpu time spent up to now is 210.5 secs Computing kpt #: 239 total cpu time spent up to now is 211.3 secs Computing kpt #: 240 total cpu time spent up to now is 212.1 secs Computing kpt #: 241 total cpu time spent up to now is 213.0 secs Computing kpt #: 242 total cpu time spent up to now is 213.8 secs Computing kpt #: 243 total cpu time spent up to now is 214.7 secs Computing kpt #: 244 total cpu time spent up to now is 215.5 secs Computing kpt #: 245 total cpu time spent up to now is 216.4 secs Computing kpt #: 246 total cpu time spent up to now is 217.2 secs Computing kpt #: 247 total cpu time spent up to now is 218.1 secs Computing kpt #: 248 total cpu time spent up to now is 219.0 secs Computing kpt #: 249 total cpu time spent up to now is 219.9 secs Computing kpt #: 250 total cpu time spent up to now is 220.8 secs Computing kpt #: 251 total cpu time spent up to now is 221.8 secs Computing kpt #: 252 total cpu time spent up to now is 222.7 secs Computing kpt #: 253 total cpu time spent up to now is 223.7 secs Computing kpt #: 254 total cpu time spent up to now is 224.6 secs Computing kpt #: 255 total cpu time spent up to now is 225.6 secs Computing kpt #: 256 total cpu time spent up to now is 226.5 secs Computing kpt #: 257 total cpu time spent up to now is 227.4 secs Computing kpt #: 258 total cpu time spent up to now is 228.3 secs Computing kpt #: 259 total cpu time spent up to now is 229.3 secs Computing kpt #: 260 total cpu time spent up to now is 230.2 secs Computing kpt #: 261 total cpu time spent up to now is 231.0 secs Computing kpt #: 262 total cpu time spent up to now is 231.9 secs Computing kpt #: 263 total cpu time spent up to now is 232.8 secs Computing kpt #: 264 total cpu time spent up to now is 233.6 secs Computing kpt #: 265 total cpu time spent up to now is 234.5 secs Computing kpt #: 266 total cpu time spent up to now is 235.3 secs Computing kpt #: 267 total cpu time spent up to now is 236.1 secs Computing kpt #: 268 total cpu time spent up to now is 236.9 secs Computing kpt #: 269 total cpu time spent up to now is 237.7 secs Computing kpt #: 270 total cpu time spent up to now is 238.6 secs Computing kpt #: 271 total cpu time spent up to now is 239.4 secs Computing kpt #: 272 total cpu time spent up to now is 240.1 secs Computing kpt #: 273 total cpu time spent up to now is 240.9 secs Computing kpt #: 274 total cpu time spent up to now is 241.7 secs Computing kpt #: 275 total cpu time spent up to now is 242.5 secs Computing kpt #: 276 total cpu time spent up to now is 243.2 secs Computing kpt #: 277 total cpu time spent up to now is 243.9 secs Computing kpt #: 278 total cpu time spent up to now is 244.6 secs Computing kpt #: 279 total cpu time spent up to now is 245.3 secs Computing kpt #: 280 total cpu time spent up to now is 246.0 secs Computing kpt #: 281 total cpu time spent up to now is 246.7 secs Computing kpt #: 282 total cpu time spent up to now is 247.4 secs Computing kpt #: 283 total cpu time spent up to now is 248.0 secs Computing kpt #: 284 total cpu time spent up to now is 248.7 secs Computing kpt #: 285 total cpu time spent up to now is 249.4 secs Computing kpt #: 286 total cpu time spent up to now is 250.1 secs Computing kpt #: 287 total cpu time spent up to now is 250.7 secs Computing kpt #: 288 total cpu time spent up to now is 251.4 secs Computing kpt #: 289 total cpu time spent up to now is 252.1 secs Computing kpt #: 290 total cpu time spent up to now is 252.7 secs Computing kpt #: 291 total cpu time spent up to now is 253.4 secs Computing kpt #: 292 total cpu time spent up to now is 254.0 secs Computing kpt #: 293 total cpu time spent up to now is 254.7 secs Computing kpt #: 294 total cpu time spent up to now is 255.6 secs Computing kpt #: 295 total cpu time spent up to now is 256.5 secs Computing kpt #: 296 total cpu time spent up to now is 257.3 secs Computing kpt #: 297 total cpu time spent up to now is 258.2 secs Computing kpt #: 298 total cpu time spent up to now is 259.1 secs Computing kpt #: 299 total cpu time spent up to now is 260.0 secs Computing kpt #: 300 total cpu time spent up to now is 260.9 secs Computing kpt #: 301 total cpu time spent up to now is 261.7 secs Computing kpt #: 302 total cpu time spent up to now is 262.6 secs Computing kpt #: 303 total cpu time spent up to now is 263.5 secs Computing kpt #: 304 total cpu time spent up to now is 264.3 secs Computing kpt #: 305 total cpu time spent up to now is 265.2 secs Computing kpt #: 306 total cpu time spent up to now is 266.0 secs Computing kpt #: 307 total cpu time spent up to now is 266.8 secs Computing kpt #: 308 total cpu time spent up to now is 267.7 secs Computing kpt #: 309 total cpu time spent up to now is 268.5 secs Computing kpt #: 310 total cpu time spent up to now is 269.4 secs Computing kpt #: 311 total cpu time spent up to now is 270.2 secs ethr = 3.13E-11, avg # of iterations = 30.2 total cpu time spent up to now is 270.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -9.7415 -9.7415 -6.6108 -6.6108 -6.5913 -6.5913 -6.4996 -6.4996 -4.1572 -4.1572 -0.0755 -0.0755 0.5555 0.5555 0.6238 0.6238 1.0059 1.0059 1.5825 1.5825 2.6654 2.6654 3.7121 3.7121 3.7136 3.7136 5.4003 5.4003 5.4766 5.4766 5.5488 5.5488 8.2835 8.2835 8.8654 8.8654 8.8941 8.8941 10.5921 10.5921 k = 0.0000 0.0000 0.0187 ( 3417 PWs) bands (ev): -9.7406 -9.7406 -6.6124 -6.6120 -6.5927 -6.5927 -6.5003 -6.4989 -4.1552 -4.1552 -0.0824 -0.0796 0.5547 0.5587 0.6224 0.6264 1.0098 1.0117 1.5826 1.5844 2.6665 2.6683 3.7092 3.7110 3.7132 3.7147 5.3952 5.3988 5.4733 5.4733 5.5449 5.5481 8.2870 8.2887 8.8681 8.8698 8.8977 8.8978 10.5844 10.5982 k = 0.0000 0.0000 0.0374 ( 3409 PWs) bands (ev): -9.7380 -9.7379 -6.6172 -6.6161 -6.5968 -6.5965 -6.5009 -6.4983 -4.1493 -4.1493 -0.0999 -0.0945 0.5555 0.5629 0.6235 0.6308 1.0231 1.0270 1.5844 1.5881 2.6718 2.6754 3.7005 3.7043 3.7152 3.7179 5.3819 5.3896 5.4638 5.4653 5.5371 5.5426 8.2989 8.3023 8.8779 8.8812 8.9087 8.9088 10.5754 10.6027 k = 0.0000 0.0000 0.0561 ( 3411 PWs) bands (ev): -9.7336 -9.7335 -6.6256 -6.6237 -6.6028 -6.6019 -6.5014 -6.4978 -4.1396 -4.1395 -0.1269 -0.1192 0.5556 0.5646 0.6305 0.6388 1.0451 1.0509 1.5879 1.5934 2.6811 2.6864 3.6870 3.6928 3.7189 3.7230 5.3573 5.3694 5.4519 5.4562 5.5258 5.5325 8.3185 8.3235 8.8948 8.8997 8.9266 8.9269 10.5655 10.6055 k = 0.0000 0.0000 0.0748 ( 3411 PWs) bands (ev): -9.7274 -9.7273 -6.6381 -6.6354 -6.6100 -6.6083 -6.5021 -6.4975 -4.1261 -4.1259 -0.1618 -0.1523 0.5528 0.5610 0.6460 0.6526 1.0749 1.0826 1.5925 1.5999 2.6943 2.7013 3.6695 3.6773 3.7242 3.7297 5.3199 5.3352 5.4410 5.4480 5.5117 5.5183 8.3445 8.3508 8.9190 8.9252 8.9509 8.9516 10.5553 10.6064 k = 0.0000 0.0000 0.0935 ( 3415 PWs) bands (ev): -9.7195 -9.7194 -6.6545 -6.6512 -6.6180 -6.6157 -6.5028 -6.4975 -4.1090 -4.1089 -0.2034 -0.1923 0.5463 0.5528 0.6692 0.6728 1.1113 1.1209 1.5979 1.6070 2.7111 2.7198 3.6488 3.6587 3.7308 3.7377 5.2707 5.2877 5.4309 5.4404 5.4955 5.5008 8.3751 8.3826 8.9505 8.9574 8.9810 8.9828 10.5454 10.6052 k = 0.0000 0.0000 0.1123 ( 3415 PWs) bands (ev): -9.7098 -9.7097 -6.6746 -6.6709 -6.6268 -6.6240 -6.5038 -6.4978 -4.0886 -4.0885 -0.2501 -0.2379 0.5366 0.5415 0.6987 0.6989 1.1533 1.1647 1.6035 1.6144 2.7314 2.7417 3.6260 3.6381 3.7383 3.7467 5.2117 5.2298 5.4188 5.4313 5.4790 5.4818 8.4085 8.4168 8.9876 8.9936 9.0180 9.0224 10.5365 10.6021 k = 0.0000 0.0000 0.1310 ( 3423 PWs) bands (ev): -9.6985 -9.6983 -6.6979 -6.6941 -6.6367 -6.6334 -6.5049 -6.4984 -4.0651 -4.0649 -0.3008 -0.2877 0.5245 0.5284 0.7303 0.7331 1.1998 1.2129 1.6086 1.6212 2.7549 2.7667 3.6024 3.6167 3.7462 3.7561 5.1451 5.1641 5.4013 5.4167 5.4647 5.4649 8.4430 8.4517 9.0252 9.0299 9.0659 9.0734 10.5292 10.5975 k = 0.0000 0.0000 0.1497 ( 3431 PWs) bands (ev): -9.6854 -9.6852 -6.7241 -6.7202 -6.6475 -6.6439 -6.5064 -6.4995 -4.0387 -4.0386 -0.3546 -0.3409 0.5111 0.5142 0.7663 0.7719 1.2499 1.2646 1.6124 1.6268 2.7814 2.7946 3.5793 3.5957 3.7539 3.7654 5.0731 5.0930 5.3763 5.3929 5.4536 5.4545 8.4770 8.4856 9.0598 9.0643 9.1271 9.1364 10.5240 10.5922 k = 0.0000 0.0000 0.1684 ( 3423 PWs) bands (ev): -9.6706 -9.6704 -6.7530 -6.7490 -6.6594 -6.6553 -6.5083 -6.5009 -4.0097 -4.0096 -0.4108 -0.3966 0.4969 0.4997 0.8063 0.8146 1.3028 1.3190 1.6144 1.6305 2.8106 2.8249 3.5580 3.5764 3.7606 3.7736 4.9981 5.0190 5.3443 5.3610 5.4468 5.4475 8.5095 8.5176 9.0909 9.0963 9.2000 9.2100 10.5213 10.5873 k = 0.0000 0.0000 0.1871 ( 3435 PWs) bands (ev): -9.6541 -9.6539 -6.7842 -6.7803 -6.6722 -6.6677 -6.5105 -6.5027 -3.9784 -3.9783 -0.4686 -0.4542 0.4825 0.4853 0.8499 0.8607 1.3579 1.3757 1.6138 1.6317 2.8423 2.8575 3.5398 3.5601 3.7652 3.7796 4.9223 4.9442 5.3068 5.3234 5.4421 5.4424 8.5401 8.5473 9.1185 9.1254 9.2825 9.2928 10.5212 10.5835 k = 0.0000 0.0000 0.2058 ( 3435 PWs) bands (ev): -9.6359 -9.6357 -6.8176 -6.8137 -6.6858 -6.6810 -6.5132 -6.5050 -3.9450 -3.9450 -0.5278 -0.5131 0.4684 0.4715 0.8967 0.9100 1.4146 1.4341 1.6101 1.6297 2.8764 2.8921 3.5258 3.5476 3.7662 3.7820 4.8484 4.8714 5.2647 5.2813 5.4383 5.4385 8.5685 8.5746 9.1421 9.1508 9.3727 9.3830 10.5237 10.5811 k = 0.0000 0.0000 0.2245 ( 3439 PWs) bands (ev): -9.6161 -9.6159 -6.8528 -6.8490 -6.7002 -6.6951 -6.5164 -6.5078 -3.9098 -3.9098 -0.5878 -0.5731 0.4551 0.4586 0.9463 0.9619 1.4725 1.4940 1.6027 1.6244 2.9128 2.9285 3.5170 3.5399 3.7620 3.7790 4.7791 4.8030 5.2187 5.2356 5.4348 5.4353 8.5948 8.5998 9.1613 9.1721 9.4684 9.4787 10.5286 10.5805 k = 0.0000 0.0000 0.2432 ( 3431 PWs) bands (ev): -9.5946 -9.5945 -6.8897 -6.8859 -6.7153 -6.7098 -6.5202 -6.5112 -3.8730 -3.8730 -0.6483 -0.6336 0.4428 0.4469 0.9980 1.0159 1.5302 1.5550 1.5915 1.6163 2.9515 2.9669 3.5138 3.5375 3.7508 3.7684 4.7174 4.7419 5.1693 5.1865 5.4317 5.4324 8.6194 8.6230 9.1759 9.1890 9.5675 9.5778 10.5358 10.5817 k = 0.0000 0.0000 0.2619 ( 3421 PWs) bands (ev): -9.5716 -9.5714 -6.9280 -6.9243 -6.7309 -6.7251 -6.5245 -6.5152 -3.8349 -3.8348 -0.7092 -0.6945 0.4320 0.4368 1.0513 1.0714 1.5756 1.5770 1.6159 1.6175 2.9926 3.0072 3.5166 3.5405 3.7308 3.7483 4.6659 4.6906 5.1169 5.1346 5.4288 5.4297 8.6423 8.6446 9.1860 9.2013 9.6677 9.6784 10.5448 10.5847 k = 0.0000 0.0000 0.2806 ( 3417 PWs) bands (ev): -9.5470 -9.5468 -6.9676 -6.9639 -6.7470 -6.7408 -6.5295 -6.5198 -3.7956 -3.7954 -0.7702 -0.7556 0.4228 0.4285 1.1055 1.1278 1.5561 1.5736 1.6623 1.6807 3.0363 3.0496 3.5253 3.5489 3.7008 3.7174 4.6270 4.6511 5.0618 5.0802 5.4260 5.4271 8.6638 8.6649 9.1918 9.2093 9.7670 9.7781 10.5553 10.5893 k = 0.0000 0.0000 0.2994 ( 3419 PWs) bands (ev): -9.5209 -9.5206 -7.0082 -7.0046 -6.7634 -6.7569 -6.5352 -6.5252 -3.7553 -3.7551 -0.8312 -0.8167 0.4154 0.4222 1.1598 1.1842 1.5326 1.5528 1.7233 1.7451 3.0829 3.0944 3.5392 3.5620 3.6605 3.6752 4.6016 4.6245 5.0044 5.0237 5.4233 5.4246 8.6838 8.6841 9.1936 9.2131 9.8634 9.8751 10.5670 10.5953 k = 0.0000 0.0000 0.3181 ( 3415 PWs) bands (ev): -9.4932 -9.4930 -7.0497 -7.0462 -6.7799 -6.7733 -6.5416 -6.5314 -3.7142 -3.7139 -0.8919 -0.8777 0.4101 0.4180 1.2133 1.2395 1.5057 1.5269 1.7870 1.8108 3.1325 3.1420 3.5563 3.5779 3.6122 3.6241 4.5895 4.6108 4.9453 4.9655 5.4208 5.4222 8.7017 8.7033 9.1916 9.2129 9.9550 9.9677 10.5796 10.6026 k = 0.0000 0.0000 0.3368 ( 3403 PWs) bands (ev): -9.4641 -9.4638 -7.0919 -7.0885 -6.7966 -6.7897 -6.5488 -6.5383 -3.6724 -3.6720 -0.9524 -0.9384 0.4070 0.4161 1.2650 1.2928 1.4759 1.4976 1.8527 1.8779 3.1852 3.1923 3.5436 3.5557 3.5896 3.6063 4.5893 4.6087 4.8848 4.9062 5.4183 5.4199 8.7185 8.7213 9.1863 9.2093 10.0405 10.0543 10.5929 10.6110 k = 0.0000 0.0000 0.3555 ( 3407 PWs) bands (ev): -9.4335 -9.4332 -7.1347 -7.1314 -6.8133 -6.8061 -6.5569 -6.5461 -3.6301 -3.6296 -1.0125 -0.9987 0.4060 0.4164 1.3139 1.3427 1.4440 1.4660 1.9203 1.9466 3.2412 3.2456 3.4823 3.4896 3.6129 3.6290 4.5991 4.6166 4.8235 4.8463 5.4160 5.4176 8.7343 8.7383 9.1780 9.2024 10.1190 10.1340 10.6067 10.6205 k = 0.0000 0.0000 0.3742 ( 3403 PWs) bands (ev): -9.4015 -9.4013 -7.1780 -7.1748 -6.8298 -6.8224 -6.5658 -6.5547 -3.5872 -3.5866 -1.0722 -1.0587 0.4072 0.4192 1.3586 1.3860 1.4109 1.4348 1.9899 2.0171 3.3002 3.3016 3.4146 3.4182 3.6418 3.6556 4.6166 4.6327 4.7621 4.7866 5.4139 5.4155 8.7491 8.7542 9.1671 9.1926 10.1900 10.2065 10.6209 10.6308 k = 0.0000 0.0000 0.3929 ( 3399 PWs) bands (ev): -9.3682 -9.3679 -7.2217 -7.2186 -6.8461 -6.8385 -6.5756 -6.5643 -3.5439 -3.5433 -1.1314 -1.1181 0.4106 0.4242 1.3760 1.3909 1.3994 1.4357 2.0616 2.0893 3.3410 3.3416 3.3643 3.3655 3.6730 3.6841 4.6387 4.6543 4.7021 4.7291 5.4119 5.4136 8.7627 8.7689 9.1537 9.1802 10.2534 10.2715 10.6355 10.6420 k = 0.0000 0.0000 0.4116 ( 3403 PWs) bands (ev): -9.3336 -9.3333 -7.2657 -7.2627 -6.8620 -6.8542 -6.5862 -6.5748 -3.5003 -3.4995 -1.1900 -1.1771 0.4161 0.4314 1.3428 1.3590 1.4325 1.4666 2.1355 2.1634 3.2708 3.2741 3.4228 3.4281 3.7059 3.7136 4.6382 4.6481 4.6860 4.6904 5.4101 5.4119 8.7752 8.7824 9.1381 9.1654 10.3094 10.3292 10.6506 10.6540 k = 0.0000 0.0000 0.4303 ( 3407 PWs) bands (ev): -9.2977 -9.2974 -7.3100 -7.3070 -6.8775 -6.8695 -6.5978 -6.5862 -3.4564 -3.4555 -1.2481 -1.2355 0.4234 0.4406 1.3104 1.3257 1.4588 1.4922 2.2113 2.2390 3.1999 3.2065 3.4853 3.4950 3.7402 3.7438 4.5813 4.6042 4.7106 4.7166 5.4085 5.4104 8.7864 8.7946 9.1205 9.1484 10.3581 10.3798 10.6660 10.6669 k = 0.0000 0.0000 0.4490 ( 3409 PWs) bands (ev): -9.2606 -9.2603 -7.3544 -7.3516 -6.8924 -6.8842 -6.6103 -6.5985 -3.4121 -3.4112 -1.3057 -1.2934 0.4324 0.4516 1.2798 1.2938 1.4771 1.5097 2.2886 2.3158 3.1322 3.1420 3.5480 3.5631 3.7748 3.7761 4.5263 4.5523 4.7444 4.7510 5.4072 5.4091 8.7962 8.8053 9.1010 9.1293 10.3995 10.4233 10.6805 10.6818 k = 0.0000 0.0000 0.4677 ( 3413 PWs) bands (ev): -9.2223 -9.2220 -7.3990 -7.3962 -6.9067 -6.8983 -6.6237 -6.6117 -3.3676 -3.3666 -1.3626 -1.3507 0.4428 0.4641 1.2521 1.2644 1.4867 1.5183 2.3668 2.3932 3.0687 3.0816 3.6091 3.6306 3.8074 3.8148 4.4750 4.5029 4.7813 4.7877 5.4062 5.4081 8.8043 8.8143 9.0796 9.1082 10.4333 10.4594 10.6949 10.6979 k = 0.0000 0.0000 0.4864 ( 3409 PWs) bands (ev): -9.1829 -9.1826 -7.4436 -7.4409 -6.9202 -6.9116 -6.6379 -6.6258 -3.3229 -3.3218 -1.4190 -1.4075 0.4541 0.4777 1.2280 1.2384 1.4872 1.5176 2.4450 2.4700 3.0105 3.0258 3.6656 3.6943 3.8440 3.8581 4.4288 4.4582 4.8197 4.8258 5.4056 5.4074 8.8107 8.8214 9.0563 9.0852 10.4589 10.4875 10.7100 10.7143 k = 0.0000 0.0000 0.5052 ( 3405 PWs) bands (ev): -9.1425 -9.1422 -7.4883 -7.4857 -6.9328 -6.9241 -6.6529 -6.6408 -3.2778 -3.2766 -1.4749 -1.4637 0.4661 0.4919 1.2083 1.2168 1.4787 1.5077 2.5220 2.5447 2.9584 2.9750 3.7143 3.7489 3.8890 3.9084 4.3888 4.4193 4.8589 4.8648 5.4052 5.4070 8.8151 8.8264 9.0313 9.0603 10.4759 10.5071 10.7258 10.7308 k = 0.0000 0.0000 0.5239 ( 3402 PWs) bands (ev): -9.1011 -9.1008 -7.5331 -7.5306 -6.9446 -6.9357 -6.6687 -6.6565 -3.2325 -3.2312 -1.5302 -1.5194 0.4782 0.5063 1.1939 1.2004 1.4615 1.4891 2.5957 2.6139 2.9146 2.9301 3.7533 3.7899 3.9460 3.9668 4.3562 4.3876 4.8984 4.9041 5.4052 5.4069 8.8171 8.8290 9.0045 9.0335 10.4839 10.5176 10.7421 10.7476 k = 0.0000 0.0000 0.5426 ( 3392 PWs) bands (ev): -9.0588 -9.0584 -7.5779 -7.5755 -6.9553 -6.9463 -6.6852 -6.6729 -3.1869 -3.1855 -1.5849 -1.5745 0.4900 0.5204 1.1855 1.1900 1.4362 1.4625 2.6613 2.6695 2.8857 2.8940 3.7828 3.8182 4.0135 4.0323 4.3322 4.3640 4.9378 4.9435 5.4055 5.4070 8.8165 8.8289 8.9760 9.0048 10.4830 10.5192 10.7590 10.7644 k = 0.0000 0.0000 0.5613 ( 3384 PWs) bands (ev): -9.0156 -9.0153 -7.6228 -7.6205 -6.9650 -6.9558 -6.7023 -6.6899 -3.1410 -3.1395 -1.6392 -1.6292 0.5012 0.5335 1.1835 1.1863 1.4038 1.4290 2.6944 2.7059 2.8778 2.8870 3.8043 3.8374 4.0871 4.1028 4.3176 4.3496 4.9766 4.9825 5.4060 5.4074 8.8128 8.8258 8.9458 8.9744 10.4742 10.5126 10.7764 10.7810 k = 0.0000 0.0000 0.5800 ( 3388 PWs) bands (ev): -8.9717 -8.9713 -7.6677 -7.6655 -6.9735 -6.9642 -6.7198 -6.7075 -3.0947 -3.0932 -1.6930 -1.6834 0.5115 0.5456 1.1885 1.1897 1.3652 1.3896 2.6813 2.7097 2.8995 2.9242 3.8190 3.8500 4.1633 4.1759 4.3132 4.3450 5.0147 5.0208 5.4068 5.4079 8.8059 8.8192 8.9140 8.9423 10.4590 10.4997 10.7942 10.7972 k = 0.0000 0.0000 0.5987 ( 3390 PWs) bands (ev): -8.9270 -8.9266 -7.7127 -7.7106 -6.9808 -6.9714 -6.7378 -6.7255 -3.0482 -3.0465 -1.7463 -1.7372 0.5210 0.5563 1.2005 1.2006 1.3219 1.3457 2.6465 2.6808 2.9494 2.9792 3.8281 3.8573 4.2403 4.2500 4.3191 4.3504 5.0517 5.0582 5.4077 5.4084 8.7953 8.8091 8.8807 8.9087 10.4396 10.4824 10.8121 10.8122 k = 0.0000 0.0000 0.6174 ( 3390 PWs) bands (ev): -8.8817 -8.8813 -7.7578 -7.7558 -6.9869 -6.9773 -6.7561 -6.7438 -3.0013 -2.9995 -1.7993 -1.7906 0.5297 0.5658 1.2183 1.2196 1.2750 1.2989 2.6020 2.6376 3.0081 3.0390 3.8322 3.8599 4.3164 4.3235 4.3351 4.3656 5.0875 5.0945 5.4086 5.4090 8.7810 8.7952 8.8462 8.8737 10.4183 10.4630 10.8251 10.8295 k = 0.0000 0.0000 0.6361 ( 3388 PWs) bands (ev): -8.8358 -8.8354 -7.8030 -7.8012 -6.9916 -6.9820 -6.7745 -6.7623 -2.9540 -2.9522 -1.8519 -1.8436 0.5379 0.5745 1.2241 1.2342 1.2467 1.2589 2.5518 2.5871 3.0678 3.0988 3.8317 3.8582 4.3602 4.3888 4.3919 4.3954 5.1218 5.1294 5.4094 5.4095 8.7628 8.7775 8.8107 8.8377 10.3972 10.4440 10.8344 10.8458 k = 0.0000 0.0000 0.6548 ( 3384 PWs) bands (ev): -8.7894 -8.7889 -7.8484 -7.8466 -6.9950 -6.9853 -6.7930 -6.7808 -2.9064 -2.9045 -1.9041 -1.8963 0.5461 0.5827 1.1736 1.1940 1.2785 1.2806 2.4973 2.5316 3.1262 3.1569 3.8270 3.8526 4.3933 4.4222 4.4621 4.4643 5.1545 5.1628 5.4095 5.4103 8.7410 8.7563 8.7746 8.8011 10.3785 10.4271 10.8382 10.8596 k = 0.0000 0.0000 0.6735 ( 3392 PWs) bands (ev): -8.7426 -8.7421 -7.8939 -7.8922 -6.9971 -6.9872 -6.8114 -6.7993 -2.8585 -2.8564 -1.9561 -1.9487 0.5548 0.5911 1.1219 1.1432 1.3166 1.3186 2.4393 2.4720 3.1825 3.2127 3.8183 3.8431 4.4329 4.4610 4.5293 4.5294 5.1854 5.1944 5.4093 5.4109 8.7160 8.7319 8.7386 8.7643 10.3637 10.4140 10.8341 10.8686 k = 0.0000 0.0000 0.6922 ( 3396 PWs) bands (ev): -8.6954 -8.6949 -7.9396 -7.9380 -6.9977 -6.9876 -6.8295 -6.8175 -2.8103 -2.8081 -2.0078 -2.0008 0.5646 0.6003 1.0703 1.0922 1.3601 1.3627 2.3782 2.4091 3.2365 3.2661 3.8058 3.8300 4.4771 4.5046 4.5892 4.5916 5.2144 5.2243 5.4086 5.4111 8.6886 8.7031 8.7053 8.7280 10.3540 10.4059 10.8197 10.8692 k = 0.0000 0.0000 0.7110 ( 3406 PWs) bands (ev): -8.6479 -8.6474 -7.9855 -7.9840 -6.9968 -6.9867 -6.8473 -6.8354 -2.7618 -2.7593 -2.0593 -2.0527 0.5758 0.6108 1.0196 1.0420 1.4083 1.4120 2.3144 2.3434 3.2883 3.3171 3.7897 3.8134 4.5240 4.5509 4.6429 4.6477 5.2415 5.2521 5.4072 5.4109 8.6596 8.6690 8.6774 8.6929 10.3503 10.4036 10.7943 10.8564 k = 0.0000 0.0000 0.7297 ( 3406 PWs) bands (ev): -8.6003 -8.5997 -8.0316 -8.0303 -6.9946 -6.9843 -6.8646 -6.8528 -2.7129 -2.7103 -2.1106 -2.1044 0.5890 0.6231 0.9703 0.9933 1.4607 1.4657 2.2485 2.2755 3.3378 3.3660 3.7703 3.7937 4.5718 4.5981 4.6895 4.6968 5.2664 5.2779 5.4051 5.4101 8.6304 8.6371 8.6495 8.6599 10.3528 10.4075 10.7593 10.8281 k = 0.0000 0.0000 0.7484 ( 3398 PWs) bands (ev): -8.5524 -8.5518 -8.0780 -8.0767 -6.9908 -6.9804 -6.8813 -6.8696 -2.6638 -2.6610 -2.1617 -2.1559 0.6045 0.6376 0.9228 0.9465 1.5168 1.5231 2.1810 2.2059 3.3854 3.4128 3.7477 3.7710 4.6184 4.6442 4.7280 4.7378 5.2891 5.3014 5.4022 5.4086 8.6026 8.6079 8.6228 8.6297 10.3618 10.4177 10.7175 10.7878 k = 0.0000 0.0000 0.7671 ( 3384 PWs) bands (ev): -8.5045 -8.5039 -8.1246 -8.1234 -6.9857 -6.9751 -6.8972 -6.8856 -2.6144 -2.6114 -2.2126 -2.2072 0.6226 0.6548 0.8777 0.9022 1.5760 1.5839 2.1124 2.1352 3.4309 3.4576 3.7221 3.7454 4.6622 4.6875 4.7576 4.7699 5.3096 5.3225 5.3983 5.4062 8.5778 8.5822 8.5987 8.6033 10.3772 10.4342 10.6720 10.7411 k = 0.0000 0.0000 0.7858 ( 3384 PWs) bands (ev): -8.4566 -8.4559 -8.1714 -8.1703 -6.9791 -6.9684 -6.9122 -6.9008 -2.5648 -2.5616 -2.2634 -2.2583 0.6436 0.6747 0.8352 0.8604 1.6379 1.6474 2.0431 2.0638 3.4746 3.5006 3.6937 3.7171 4.7016 4.7261 4.7777 4.7925 5.3279 5.3411 5.3932 5.4026 8.5573 8.5607 8.5786 8.5815 10.3986 10.4567 10.6253 10.6924 k = 0.0000 0.0000 0.8045 ( 3386 PWs) bands (ev): -8.4087 -8.4080 -8.2185 -8.2175 -6.9711 -6.9603 -6.9263 -6.9150 -2.5150 -2.5115 -2.3140 -2.3093 0.6676 0.6977 0.7954 0.8216 1.7021 1.7134 1.9736 1.9923 3.5163 3.5417 3.6628 3.6864 4.7351 4.7587 4.7880 4.8052 5.3438 5.3572 5.3868 5.3975 8.5421 8.5445 8.5634 8.5653 10.4256 10.4849 10.5793 10.6445 k = 0.0000 0.0000 0.8232 ( 3378 PWs) bands (ev): -8.3609 -8.3601 -8.2658 -8.2648 -6.9618 -6.9509 -6.9393 -6.9281 -2.4650 -2.4612 -2.3645 -2.3601 0.6948 0.7239 0.7588 0.7858 1.7682 1.7812 1.9043 1.9211 3.5561 3.5809 3.6294 3.6534 4.7613 4.7838 4.7885 4.8077 5.3575 5.3708 5.3788 5.3907 8.5329 8.5341 8.5542 8.5551 10.4579 10.5184 10.5354 10.5988 k = 0.0000 0.0000 0.8419 ( 3374 PWs) bands (ev): -8.3133 -8.3133 -8.3124 -8.3124 -6.9512 -6.9512 -6.9401 -6.9401 -2.4148 -2.4148 -2.4108 -2.4108 0.7252 0.7252 0.7532 0.7532 1.8357 1.8357 1.8506 1.8506 3.5938 3.5938 3.6182 3.6182 4.7794 4.7794 4.8005 4.8005 5.3692 5.3692 5.3819 5.3819 8.5302 8.5302 8.5513 8.5513 10.4947 10.4947 10.5565 10.5565 k = 0.0000 0.0000 0.8419 ( 3374 PWs) bands (ev): -8.3133 -8.3133 -8.3124 -8.3124 -6.9512 -6.9512 -6.9401 -6.9401 -2.4148 -2.4148 -2.4108 -2.4108 0.7252 0.7252 0.7532 0.7532 1.8357 1.8357 1.8506 1.8506 3.5938 3.5938 3.6182 3.6182 4.7794 4.7794 4.8005 4.8005 5.3692 5.3692 5.3819 5.3819 8.5302 8.5302 8.5513 8.5513 10.4947 10.4947 10.5565 10.5565 k =-0.0105 0.0142 0.8419 ( 3382 PWs) bands (ev): -8.3135 -8.3135 -8.3125 -8.3125 -6.9514 -6.9514 -6.9403 -6.9403 -2.4133 -2.4133 -2.4091 -2.4091 0.7254 0.7254 0.7535 0.7535 1.8361 1.8361 1.8510 1.8510 3.5916 3.5916 3.6160 3.6160 4.7786 4.7786 4.7998 4.7998 5.3675 5.3675 5.3804 5.3804 8.5326 8.5326 8.5537 8.5537 10.4969 10.4969 10.5587 10.5587 k =-0.0210 0.0284 0.8419 ( 3390 PWs) bands (ev): -8.3140 -8.3140 -8.3129 -8.3129 -6.9520 -6.9520 -6.9409 -6.9409 -2.4085 -2.4085 -2.4042 -2.4042 0.7261 0.7261 0.7544 0.7544 1.8371 1.8371 1.8522 1.8522 3.5848 3.5848 3.6095 3.6095 4.7760 4.7760 4.7976 4.7976 5.3627 5.3627 5.3758 5.3758 8.5398 8.5398 8.5609 8.5609 10.5033 10.5033 10.5652 10.5652 k =-0.0314 0.0426 0.8419 ( 3390 PWs) bands (ev): -8.3149 -8.3149 -8.3136 -8.3136 -6.9530 -6.9530 -6.9419 -6.9419 -2.4007 -2.4007 -2.3961 -2.3961 0.7273 0.7273 0.7559 0.7559 1.8388 1.8388 1.8542 1.8542 3.5736 3.5736 3.5987 3.5987 4.7718 4.7718 4.7941 4.7941 5.3548 5.3548 5.3684 5.3684 8.5516 8.5516 8.5727 8.5727 10.5137 10.5137 10.5755 10.5755 k =-0.0419 0.0568 0.8419 ( 3390 PWs) bands (ev): -8.3162 -8.3162 -8.3147 -8.3147 -6.9544 -6.9544 -6.9432 -6.9432 -2.3899 -2.3899 -2.3849 -2.3849 0.7290 0.7290 0.7580 0.7580 1.8412 1.8412 1.8570 1.8570 3.5583 3.5583 3.5840 3.5840 4.7658 4.7658 4.7891 4.7891 5.3439 5.3439 5.3582 5.3582 8.5677 8.5677 8.5887 8.5887 10.5274 10.5274 10.5891 10.5891 k =-0.0524 0.0710 0.8419 ( 3396 PWs) bands (ev): -8.3179 -8.3179 -8.3160 -8.3160 -6.9560 -6.9560 -6.9447 -6.9447 -2.3762 -2.3762 -2.3706 -2.3706 0.7311 0.7311 0.7606 0.7606 1.8442 1.8442 1.8605 1.8605 3.5390 3.5390 3.5654 3.5654 4.7582 4.7582 4.7827 4.7827 5.3304 5.3304 5.3455 5.3455 8.5877 8.5877 8.6086 8.6086 10.5435 10.5435 10.6051 10.6051 k =-0.0629 0.0852 0.8419 ( 3392 PWs) bands (ev): -8.3199 -8.3199 -8.3178 -8.3178 -6.9578 -6.9578 -6.9464 -6.9464 -2.3596 -2.3596 -2.3536 -2.3536 0.7337 0.7337 0.7638 0.7638 1.8479 1.8479 1.8648 1.8648 3.5162 3.5162 3.5433 3.5434 4.7490 4.7490 4.7748 4.7748 5.3145 5.3145 5.3306 5.3306 8.6110 8.6110 8.6319 8.6319 10.5605 10.5605 10.6217 10.6217 k =-0.0733 0.0994 0.8419 ( 3398 PWs) bands (ev): -8.3223 -8.3223 -8.3200 -8.3200 -6.9597 -6.9597 -6.9482 -6.9482 -2.3405 -2.3405 -2.3338 -2.3338 0.7367 0.7367 0.7675 0.7675 1.8522 1.8522 1.8698 1.8698 3.4903 3.4903 3.5182 3.5182 4.7382 4.7382 4.7655 4.7655 5.2965 5.2965 5.3137 5.3137 8.6370 8.6370 8.6579 8.6579 10.5762 10.5762 10.6369 10.6369 k =-0.0838 0.1136 0.8419 ( 3398 PWs) bands (ev): -8.3252 -8.3252 -8.3226 -8.3226 -6.9617 -6.9617 -6.9500 -6.9500 -2.3189 -2.3189 -2.3116 -2.3116 0.7401 0.7401 0.7717 0.7717 1.8571 1.8571 1.8755 1.8755 3.4616 3.4616 3.4903 3.4903 4.7258 4.7258 4.7547 4.7547 5.2769 5.2769 5.2952 5.2952 8.6651 8.6651 8.6859 8.6859 10.5874 10.5874 10.6471 10.6471 k =-0.0943 0.1278 0.8419 ( 3402 PWs) bands (ev): -8.3285 -8.3285 -8.3256 -8.3256 -6.9635 -6.9635 -6.9518 -6.9518 -2.2951 -2.2951 -2.2872 -2.2872 0.7439 0.7439 0.7764 0.7764 1.8626 1.8626 1.8819 1.8819 3.4307 3.4307 3.4601 3.4601 4.7119 4.7119 4.7423 4.7423 5.2560 5.2560 5.2755 5.2755 8.6946 8.6946 8.7153 8.7153 10.5899 10.5899 10.6477 10.6477 k =-0.1048 0.1420 0.8419 ( 3412 PWs) bands (ev): -8.3324 -8.3324 -8.3292 -8.3292 -6.9651 -6.9651 -6.9533 -6.9533 -2.2693 -2.2693 -2.2608 -2.2608 0.7482 0.7482 0.7816 0.7816 1.8687 1.8687 1.8890 1.8890 3.3980 3.3980 3.4282 3.4282 4.6964 4.6964 4.7285 4.7285 5.2341 5.2341 5.2548 5.2548 8.7245 8.7245 8.7452 8.7452 10.5793 10.5793 10.6342 10.6342 k =-0.1153 0.1561 0.8419 ( 3400 PWs) bands (ev): -8.3367 -8.3367 -8.3333 -8.3333 -6.9664 -6.9664 -6.9544 -6.9544 -2.2418 -2.2418 -2.2327 -2.2327 0.7529 0.7529 0.7872 0.7872 1.8753 1.8753 1.8967 1.8967 3.3642 3.3642 3.3950 3.3950 4.6795 4.6795 4.7132 4.7132 5.2118 5.2118 5.2336 5.2336 8.7542 8.7542 8.7748 8.7748 10.5530 10.5530 10.6046 10.6046 k =-0.1257 0.1703 0.8419 ( 3404 PWs) bands (ev): -8.3416 -8.3416 -8.3380 -8.3380 -6.9672 -6.9672 -6.9552 -6.9552 -2.2130 -2.2130 -2.2031 -2.2031 0.7580 0.7580 0.7933 0.7933 1.8824 1.8824 1.9050 1.9050 3.3296 3.3296 3.3611 3.3611 4.6611 4.6611 4.6963 4.6963 5.1892 5.1892 5.2121 5.2121 8.7827 8.7827 8.8032 8.8032 10.5118 10.5118 10.5607 10.5607 k =-0.1362 0.1845 0.8419 ( 3400 PWs) bands (ev): -8.3470 -8.3470 -8.3433 -8.3433 -6.9675 -6.9675 -6.9553 -6.9553 -2.1830 -2.1830 -2.1725 -2.1725 0.7635 0.7635 0.7999 0.7999 1.8901 1.8901 1.9138 1.9138 3.2949 3.2949 3.3269 3.3269 4.6412 4.6412 4.6778 4.6778 5.1668 5.1668 5.1906 5.1906 8.8091 8.8091 8.8296 8.8296 10.4588 10.4588 10.5058 10.5058 k =-0.1362 0.1845 0.8419 ( 3400 PWs) bands (ev): -8.3470 -8.3470 -8.3433 -8.3433 -6.9675 -6.9675 -6.9553 -6.9553 -2.1830 -2.1830 -2.1725 -2.1725 0.7635 0.7635 0.7999 0.7999 1.8901 1.8901 1.9138 1.9138 3.2949 3.2949 3.3269 3.3269 4.6412 4.6412 4.6778 4.6778 5.1668 5.1668 5.1906 5.1906 8.8091 8.8091 8.8296 8.8296 10.4588 10.4588 10.5058 10.5058 k =-0.1441 0.1953 0.8286 ( 3400 PWs) bands (ev): -8.3779 -8.3756 -8.3238 -8.3213 -6.9788 -6.9687 -6.9533 -6.9428 -2.1968 -2.1874 -2.1213 -2.1118 0.7523 0.7847 0.7896 0.8217 1.8592 1.8827 1.9335 1.9593 3.2507 3.2749 3.2948 3.3188 4.6054 4.6206 4.6645 4.6790 5.1323 5.1346 5.1890 5.1923 8.8198 8.8335 8.8443 8.8569 10.3866 10.4194 10.4543 10.4858 k =-0.1520 0.2060 0.8153 ( 3404 PWs) bands (ev): -8.4084 -8.4062 -8.3032 -8.3004 -6.9902 -6.9802 -6.9392 -6.9281 -2.2110 -2.2012 -2.0598 -2.0498 0.7433 0.7815 0.8058 0.8434 1.8319 1.8553 1.9744 2.0023 3.2077 3.2342 3.2833 3.3093 4.5601 4.5775 4.6661 4.6822 5.0883 5.0902 5.1983 5.2023 8.8281 8.8459 8.8713 8.8869 10.3096 10.3454 10.4331 10.4665 k =-0.1599 0.2167 0.8020 ( 3401 PWs) bands (ev): -8.4380 -8.4358 -8.2844 -8.2815 -7.0014 -6.9917 -6.9231 -6.9116 -2.2252 -2.2150 -1.9977 -1.9872 0.7364 0.7755 0.8266 0.8648 1.8087 1.8320 2.0121 2.0422 3.1673 3.1938 3.2721 3.2980 4.5093 4.5269 4.6684 4.6843 5.0415 5.0428 5.2097 5.2144 8.8336 8.8524 8.9036 8.9189 10.2306 10.2662 10.4148 10.4471 k =-0.1678 0.2274 0.7887 ( 3403 PWs) bands (ev): -8.4665 -8.4643 -8.2675 -8.2644 -7.0124 -7.0030 -6.9054 -6.8937 -2.2393 -2.2288 -1.9354 -1.9244 0.7314 0.7712 0.8468 0.8857 1.7899 1.8131 2.0459 2.0780 3.1305 3.1565 3.2593 3.2847 4.4547 4.4721 4.6691 4.6841 4.9935 4.9941 5.2223 5.2275 8.8356 8.8549 8.9377 8.9523 10.1511 10.1860 10.3969 10.4278 k =-0.1758 0.2381 0.7753 ( 3401 PWs) bands (ev): -8.4938 -8.4917 -8.2524 -8.2491 -7.0231 -7.0140 -6.8864 -6.8743 -2.2534 -2.2427 -1.8729 -1.8614 0.7277 0.7682 0.8665 0.9060 1.7759 1.7989 2.0750 2.1090 3.0981 3.1232 3.2447 3.2693 4.3975 4.4146 4.6670 4.6808 4.9450 4.9464 5.2354 5.2412 8.8335 8.8532 8.9728 8.9867 10.0724 10.1062 10.3793 10.4088 k =-0.1837 0.2488 0.7620 ( 3407 PWs) bands (ev): -8.5200 -8.5180 -8.2390 -8.2356 -7.0334 -7.0247 -6.8661 -6.8537 -2.2676 -2.2565 -1.8105 -1.7987 0.7252 0.7661 0.8856 0.9256 1.7670 1.7897 2.0988 2.1344 3.0709 3.0946 3.2281 3.2518 4.3388 4.3556 4.6607 4.6728 4.8985 4.9017 5.2489 5.2551 8.8267 8.8467 9.0083 9.0213 9.9955 10.0279 10.3619 10.3900 k =-0.1916 0.2595 0.7487 ( 3405 PWs) bands (ev): -8.5449 -8.5430 -8.2273 -8.2238 -7.0434 -7.0350 -6.8449 -6.8322 -2.2817 -2.2704 -1.7486 -1.7363 0.7232 0.7643 0.9042 0.9445 1.7633 1.7856 2.1168 2.1537 3.0494 3.0712 3.2094 3.2319 4.2797 4.2961 4.6482 4.6582 4.8567 4.8625 5.2625 5.2692 8.8149 8.8352 9.0438 9.0558 9.9213 9.9521 10.3447 10.3714 k =-0.1995 0.2702 0.7354 ( 3413 PWs) bands (ev): -8.5685 -8.5666 -8.2172 -8.2136 -7.0529 -7.0450 -6.8229 -6.8099 -2.2958 -2.2842 -1.6873 -1.6746 0.7213 0.7623 0.9224 0.9631 1.7650 1.7866 2.1290 2.1665 3.0338 3.0530 3.1886 3.2097 4.2210 4.2372 4.6275 4.6353 4.8223 4.8313 5.2760 5.2831 8.7982 8.8185 9.0786 9.0896 9.8506 9.8796 10.3274 10.3528 k =-0.2074 0.2810 0.7221 ( 3417 PWs) bands (ev): -8.5908 -8.5890 -8.2086 -8.2048 -7.0620 -7.0544 -6.8005 -6.7872 -2.3098 -2.2980 -1.6271 -1.6140 0.7190 0.7596 0.9405 0.9815 1.7716 1.7925 2.1354 2.1731 3.0238 3.0398 3.1656 3.1849 4.1638 4.1798 4.5975 4.6043 4.7971 4.8088 5.2893 5.2968 8.7765 8.7969 9.1122 9.1223 9.7841 9.8112 10.3100 10.3342 k =-0.2153 0.2917 0.7088 ( 3413 PWs) bands (ev): -8.6117 -8.6100 -8.2012 -8.1974 -7.0706 -7.0634 -6.7780 -6.7643 -2.3237 -2.3116 -1.5681 -1.5547 0.7161 0.7559 0.9588 1.0000 1.7827 1.8028 2.1368 2.1741 3.0188 3.0307 3.1405 3.1576 4.1089 4.1247 4.5602 4.5671 4.7799 4.7937 5.3023 5.3103 8.7504 8.7707 9.1443 9.1532 9.7223 9.7474 10.2923 10.3154 k =-0.2232 0.3024 0.6954 ( 3408 PWs) bands (ev): -8.6312 -8.6296 -8.1951 -8.1911 -7.0787 -7.0719 -6.7555 -6.7415 -2.3372 -2.3249 -1.5109 -1.4972 0.7121 0.7508 0.9774 1.0189 1.7975 1.8168 2.1345 2.1709 3.0175 3.0244 3.1137 3.1276 4.0572 4.0728 4.5190 4.5266 4.7685 4.7835 5.3149 5.3233 8.7205 8.7407 9.1742 9.1821 9.6657 9.6888 10.2743 10.2964 k =-0.2311 0.3131 0.6821 ( 3410 PWs) bands (ev): -8.6492 -8.6477 -8.1900 -8.1860 -7.0863 -7.0799 -6.7335 -6.7192 -2.3504 -2.3379 -1.4557 -1.4418 0.7071 0.7443 0.9965 1.0382 1.8148 1.8336 2.1300 2.1649 3.0182 3.0187 3.0862 3.0954 4.0093 4.0248 4.4770 4.4853 4.7606 4.7763 5.3271 5.3358 8.6876 8.7075 9.2014 9.2082 9.6147 9.6358 10.2562 10.2775 k =-0.2390 0.3238 0.6688 ( 3409 PWs) bands (ev): -8.6658 -8.6644 -8.1858 -8.1817 -7.0933 -7.0873 -6.7122 -6.6976 -2.3630 -2.3503 -1.4031 -1.3889 0.7011 0.7365 1.0160 1.0581 1.8331 1.8517 2.1255 2.1584 3.0070 3.0206 3.0572 3.0664 3.9659 3.9813 4.4362 4.4453 4.7547 4.7709 5.3387 5.3478 8.6527 8.6723 9.2252 9.2309 9.5697 9.5889 10.2381 10.2588 k =-0.2469 0.3345 0.6555 ( 3413 PWs) bands (ev): -8.6809 -8.6795 -8.1824 -8.1783 -7.0997 -7.0940 -6.6919 -6.6770 -2.3750 -2.3621 -1.3534 -1.3390 0.6943 0.7276 1.0357 1.0782 1.8501 1.8694 2.1235 2.1537 2.9845 3.0150 3.0283 3.0516 3.9275 3.9427 4.3979 4.4078 4.7500 4.7664 5.3497 5.3591 8.6169 8.6362 9.2450 9.2497 9.5314 9.5488 10.2204 10.2405 k =-0.2548 0.3452 0.6422 ( 3407 PWs) bands (ev): -8.6945 -8.6932 -8.1797 -8.1756 -7.1055 -7.1002 -6.6729 -6.6578 -2.3862 -2.3732 -1.3071 -1.2927 0.6870 0.7180 1.0553 1.0984 1.8638 1.8845 2.1267 2.1533 2.9518 2.9786 3.0262 3.0454 3.8944 3.9093 4.3631 4.3738 4.7461 4.7626 5.3599 5.3696 8.5813 8.6003 9.2598 9.2636 9.5004 9.5159 10.2033 10.2230 k =-0.2627 0.3560 0.6289 ( 3404 PWs) bands (ev): -8.7065 -8.7052 -8.1775 -8.1734 -7.1106 -7.1056 -6.6554 -6.6401 -2.3965 -2.3834 -1.2647 -1.2502 0.6794 0.7080 1.0745 1.1182 1.8722 1.8951 2.1371 2.1595 2.9140 2.9375 3.0258 3.0420 3.8667 3.8810 4.3323 4.3438 4.7426 4.7592 5.3692 5.3792 8.5469 8.5656 9.2688 9.2720 9.4774 9.4910 10.1872 10.2066 k =-0.2707 0.3667 0.6155 ( 3406 PWs) bands (ev): -8.7169 -8.7158 -8.1759 -8.1718 -7.1151 -7.1104 -6.6397 -6.6242 -2.4057 -2.3925 -1.2267 -1.2122 0.6721 0.6981 1.0928 1.1371 1.8749 1.9004 2.1552 2.1731 2.8737 2.8952 3.0242 3.0388 3.8442 3.8578 4.3058 4.3180 4.7395 4.7562 5.3776 5.3879 8.5149 8.5333 9.2717 9.2746 9.4624 9.4742 10.1725 10.1916 k =-0.2786 0.3774 0.6022 ( 3406 PWs) bands (ev): -8.7258 -8.7247 -8.1746 -8.1705 -7.1189 -7.1146 -6.6261 -6.6104 -2.4137 -2.4004 -1.1936 -1.1790 0.6653 0.6887 1.1096 1.1545 1.8731 1.9007 2.1796 2.1934 2.8328 2.8532 3.0217 3.0350 3.8265 3.8392 4.2837 4.2965 4.7368 4.7535 5.3849 5.3955 8.4861 8.5043 9.2696 9.2721 9.4546 9.4644 10.1594 10.1784 k =-0.2865 0.3881 0.5889 ( 3404 PWs) bands (ev): -8.7330 -8.7320 -8.1737 -8.1696 -7.1220 -7.1179 -6.6147 -6.5988 -2.4205 -2.4071 -1.1657 -1.1512 0.6593 0.6802 1.1244 1.1699 1.8684 1.8977 2.2078 2.2178 2.7930 2.8129 3.0185 3.0308 3.8131 3.8248 4.2660 4.2793 4.7344 4.7512 5.3911 5.4018 8.4613 8.4794 9.2643 9.2666 9.4519 9.4599 10.1483 10.1672 k =-0.2944 0.3988 0.5756 ( 3405 PWs) bands (ev): -8.7387 -8.7377 -8.1730 -8.1689 -7.1244 -7.1206 -6.6056 -6.5896 -2.4259 -2.4124 -1.1436 -1.1291 0.6545 0.6730 1.1366 1.1827 1.8628 1.8933 2.2363 2.2434 2.7564 2.7764 3.0154 3.0266 3.8035 3.8143 4.2525 4.2662 4.7325 4.7493 5.3960 5.4069 8.4414 8.4592 9.2580 9.2599 9.4520 9.4585 10.1394 10.1583 k =-0.3023 0.4095 0.5623 ( 3403 PWs) bands (ev): -8.7428 -8.7418 -8.1726 -8.1684 -7.1262 -7.1225 -6.5990 -6.5830 -2.4298 -2.4162 -1.1275 -1.1131 0.6510 0.6676 1.1458 1.1922 1.8577 1.8890 2.2616 2.2662 2.7260 2.7463 3.0128 3.0230 3.7970 3.8070 4.2430 4.2571 4.7311 4.7479 5.3995 5.4106 8.4267 8.4445 9.2524 9.2540 9.4533 9.4585 10.1329 10.1518 k =-0.3102 0.4202 0.5490 ( 3399 PWs) bands (ev): -8.7452 -8.7442 -8.1724 -8.1682 -7.1272 -7.1237 -6.5950 -6.5790 -2.4321 -2.4186 -1.1177 -1.1034 0.6490 0.6641 1.1514 1.1981 1.8543 1.8860 2.2794 2.2823 2.7053 2.7262 3.0110 3.0205 3.7934 3.8028 4.2374 4.2517 4.7303 4.7470 5.4017 5.4128 8.4178 8.4354 9.2487 9.2501 9.4545 9.4589 10.1290 10.1478 k =-0.3181 0.4310 0.5356 ( 3396 PWs) bands (ev): -8.7460 -8.7451 -8.1723 -8.1681 -7.1276 -7.1240 -6.5937 -6.5776 -2.4329 -2.4194 -1.1145 -1.1001 0.6483 0.6629 1.1533 1.2001 1.8531 1.8850 2.2858 2.2881 2.6979 2.7190 3.0104 3.0196 3.7922 3.8015 4.2356 4.2499 4.7300 4.7467 5.4024 5.4136 8.4148 8.4324 9.2474 9.2487 9.4550 9.4591 10.1277 10.1465 k =-0.3181 0.4310 0.5356 ( 3396 PWs) bands (ev): -8.7460 -8.7451 -8.1723 -8.1681 -7.1276 -7.1240 -6.5937 -6.5776 -2.4329 -2.4194 -1.1145 -1.1001 0.6483 0.6629 1.1533 1.2001 1.8531 1.8850 2.2858 2.2881 2.6979 2.7190 3.0104 3.0196 3.7922 3.8015 4.2356 4.2499 4.7300 4.7467 5.4024 5.4136 8.4148 8.4324 9.2474 9.2487 9.4550 9.4591 10.1277 10.1465 k =-0.3103 0.4204 0.5226 ( 3386 PWs) bands (ev): -8.7682 -8.7674 -8.1345 -8.1302 -7.1355 -7.1316 -6.5886 -6.5720 -2.4789 -2.4656 -1.0825 -1.0679 0.6147 0.6295 1.1598 1.2071 1.8653 1.8971 2.2402 2.2417 2.7225 2.7451 2.9754 2.9852 3.8223 3.8331 4.1911 4.2072 4.7519 4.7688 5.4082 5.4191 8.4590 8.4777 9.2957 9.2982 9.5101 9.5152 10.2309 10.2497 k =-0.3026 0.4099 0.5095 ( 3398 PWs) bands (ev): -8.7925 -8.7917 -8.0955 -8.0911 -7.1405 -7.1363 -6.5835 -6.5665 -2.5264 -2.5135 -1.0531 -1.0382 0.5818 0.5968 1.1682 1.2158 1.8801 1.9121 2.1958 2.1966 2.7460 2.7706 2.9436 2.9545 3.8530 3.8656 4.1492 4.1672 4.7695 4.7866 5.4110 5.4215 8.5031 8.5228 9.3439 9.3476 9.5564 9.5624 10.3325 10.3512 k =-0.2948 0.3994 0.4965 ( 3396 PWs) bands (ev): -8.8187 -8.8180 -8.0554 -8.0508 -7.1427 -7.1381 -6.5784 -6.5611 -2.5753 -2.5627 -1.0262 -1.0112 0.5497 0.5649 1.1785 1.2262 1.8967 1.9288 2.1528 2.1529 2.7680 2.7952 2.9162 2.9285 3.8831 3.8978 4.1110 4.1314 4.7828 4.8000 5.4107 5.4208 8.5468 8.5674 9.3920 9.3969 9.5935 9.6005 10.4322 10.4505 k =-0.2871 0.3889 0.4834 ( 3394 PWs) bands (ev): -8.8466 -8.8460 -8.0142 -8.0094 -7.1420 -7.1371 -6.5735 -6.5558 -2.6255 -2.6133 -1.0017 -0.9866 0.5184 0.5339 1.1906 1.2382 1.9140 1.9463 2.1103 2.1114 2.7880 2.8186 2.8943 2.9089 3.9099 3.9267 4.0798 4.1026 4.7915 4.8088 5.4072 5.4168 8.5900 8.6115 9.4399 9.4460 9.6219 9.6299 10.5294 10.5471 k =-0.2793 0.3784 0.4703 ( 3382 PWs) bands (ev): -8.8762 -8.8757 -7.9719 -7.9669 -7.1387 -7.1335 -6.5686 -6.5507 -2.6767 -2.6650 -0.9794 -0.9643 0.4882 0.5040 1.2042 1.2517 1.9308 1.9626 2.0690 2.0718 2.8053 2.8403 2.8797 2.8975 3.9279 3.9438 4.0641 4.0863 4.7957 4.8131 5.4005 5.4098 8.6325 8.6548 9.4877 9.4946 9.6424 9.6512 10.6236 10.6403 k =-0.2716 0.3679 0.4573 ( 3386 PWs) bands (ev): -8.9072 -8.9068 -7.9286 -7.9235 -7.1328 -7.1273 -6.5639 -6.5457 -2.7290 -2.7177 -0.9591 -0.9442 0.4590 0.4752 1.2192 1.2664 1.9454 1.9745 2.0291 2.0360 2.8196 2.8576 2.8758 2.8954 3.9301 3.9386 4.0746 4.0897 4.7954 4.8129 5.3909 5.3997 8.6744 8.6973 9.5350 9.5424 9.6564 9.6656 10.7142 10.7293 k =-0.2638 0.3574 0.4442 ( 3381 PWs) bands (ev): -8.9394 -8.9391 -7.8843 -7.8791 -7.1245 -7.1187 -6.5593 -6.5409 -2.7820 -2.7712 -0.9406 -0.9259 0.4312 0.4477 1.2354 1.2821 1.9551 1.9700 1.9920 2.0144 2.8328 2.8666 2.8877 2.9020 3.9170 3.9171 4.1050 4.1121 4.7906 4.8082 5.3784 5.3868 8.7155 8.7391 9.5812 9.5878 9.6664 9.6750 10.8005 10.8128 k =-0.2560 0.3469 0.4311 ( 3395 PWs) bands (ev): -8.9727 -8.9724 -7.8392 -7.8339 -7.1141 -7.1080 -6.5548 -6.5362 -2.8358 -2.8255 -0.9235 -0.9092 0.4047 0.4216 1.2525 1.2986 1.9416 1.9428 1.9736 2.0136 2.8482 2.8786 2.9048 2.9148 3.8902 3.8958 4.1445 4.1462 4.7814 4.7991 5.3635 5.3714 8.7561 8.7801 9.6234 9.6252 9.6791 9.6829 10.8810 10.8884 k =-0.2483 0.3364 0.4181 ( 3401 PWs) bands (ev): -9.0068 -9.0066 -7.7934 -7.7879 -7.1016 -7.0953 -6.5506 -6.5318 -2.8902 -2.8804 -0.9076 -0.8937 0.3798 0.3971 1.2701 1.3155 1.9061 1.9078 1.9739 2.0157 2.8676 2.8990 2.9220 2.9323 3.8623 3.8719 4.1866 4.1885 4.7681 4.7860 5.3465 5.3540 8.7962 8.8205 9.6420 9.6509 9.7013 9.7080 10.9505 10.9521 k =-0.2405 0.3258 0.4050 ( 3405 PWs) bands (ev): -9.0415 -9.0414 -7.7467 -7.7411 -7.0873 -7.0807 -6.5465 -6.5277 -2.9450 -2.9357 -0.8926 -0.8793 0.3564 0.3741 1.2881 1.3326 1.8694 1.8704 1.9723 2.0145 2.8900 2.9255 2.9415 2.9554 3.8347 3.8473 4.2307 4.2353 4.7510 4.7690 5.3279 5.3350 8.8357 8.8602 9.6431 9.6566 9.7378 9.7489 10.9850 11.0010 k =-0.2328 0.3153 0.3919 ( 3409 PWs) bands (ev): -9.0767 -9.0766 -7.6995 -7.6938 -7.0715 -7.0646 -6.5426 -6.5237 -3.0001 -2.9913 -0.8781 -0.8655 0.3348 0.3528 1.3061 1.3495 1.8323 1.8325 1.9668 2.0094 2.9116 2.9452 2.9756 2.9875 3.8080 3.8229 4.2774 4.2840 4.7305 4.7487 5.3082 5.3150 8.8749 8.8995 9.6385 9.6534 9.7799 9.7922 10.9684 10.9878 k =-0.2250 0.3048 0.3789 ( 3409 PWs) bands (ev): -9.1121 -9.1121 -7.6517 -7.6458 -7.0542 -7.0471 -6.5389 -6.5200 -3.0553 -3.0472 -0.8639 -0.8520 0.3149 0.3334 1.3238 1.3659 1.7945 1.7949 1.9578 2.0007 2.9298 2.9589 3.0228 3.0302 3.7820 3.7988 4.3260 4.3343 4.7071 4.7254 5.2881 5.2947 8.9136 8.9382 9.6315 9.6472 9.8220 9.8346 10.9011 10.9091 k =-0.2172 0.2943 0.3658 ( 3405 PWs) bands (ev): -9.1476 -9.1475 -7.6033 -7.5974 -7.0357 -7.0284 -6.5354 -6.5165 -3.1107 -3.1030 -0.8497 -0.8386 0.2970 0.3159 1.3407 1.3814 1.7560 1.7572 1.9460 1.9890 2.9445 2.9705 3.0778 3.0823 3.7566 3.7749 4.3761 4.3860 4.6814 4.6998 5.2682 5.2748 8.9520 8.9764 9.6232 9.6395 9.8622 9.8747 10.8079 10.8080 k =-0.2095 0.2838 0.3527 ( 3405 PWs) bands (ev): -9.1830 -9.1829 -7.5547 -7.5487 -7.0161 -7.0087 -6.5321 -6.5133 -3.1659 -3.1588 -0.8352 -0.8250 0.2812 0.3004 1.3566 1.3957 1.7171 1.7191 1.9321 1.9751 2.9571 2.9811 3.1387 3.1414 3.7314 3.7509 4.4274 4.4387 4.6542 4.6727 5.2493 5.2559 8.9897 9.0140 9.6140 9.6308 9.8989 9.9109 10.7007 10.7049 k =-0.2017 0.2733 0.3397 ( 3411 PWs) bands (ev): -9.2182 -9.2181 -7.5057 -7.4996 -6.9958 -6.9882 -6.5291 -6.5104 -3.2210 -3.2144 -0.8201 -0.8109 0.2674 0.2869 1.3711 1.4084 1.6775 1.6807 1.9168 1.9596 2.9682 2.9908 3.2039 3.2055 3.7062 3.7263 4.4796 4.4922 4.6265 4.6448 5.2319 5.2389 9.0266 9.0506 9.6041 9.6214 9.9302 9.9411 10.5940 10.5997 k =-0.1940 0.2628 0.3266 ( 3405 PWs) bands (ev): -9.2529 -9.2528 -7.4565 -7.4504 -6.9748 -6.9670 -6.5262 -6.5077 -3.2758 -3.2697 -0.8043 -0.7960 0.2557 0.2757 1.3840 1.4191 1.6374 1.6418 1.9006 1.9430 2.9785 3.0001 3.2719 3.2725 3.6807 3.7011 4.5326 4.5457 4.5997 4.6173 5.2168 5.2243 9.0623 9.0861 9.5935 9.6113 9.9525 9.9613 10.4934 10.4984 k =-0.1862 0.2523 0.3135 ( 3397 PWs) bands (ev): -9.2871 -9.2870 -7.4072 -7.4011 -6.9532 -6.9453 -6.5236 -6.5053 -3.3301 -3.3246 -0.7874 -0.7802 0.2464 0.2666 1.3948 1.4273 1.5964 1.6026 1.8840 1.9259 2.9882 3.0089 3.3407 3.3410 3.6549 3.6749 4.5697 4.5860 4.5915 4.6046 5.2045 5.2127 9.0964 9.1199 9.5818 9.6001 9.9596 9.9647 10.4069 10.4089 k =-0.1785 0.2418 0.3005 ( 3393 PWs) bands (ev): -9.3207 -9.3205 -7.3580 -7.3518 -6.9314 -6.9234 -6.5211 -6.5031 -3.3839 -3.3789 -0.7694 -0.7632 0.2393 0.2598 1.4032 1.4325 1.5548 1.5632 1.8671 1.9084 2.9972 3.0174 3.4079 3.4098 3.6294 3.6478 4.5484 4.5681 4.6401 4.6583 5.1953 5.2046 9.1282 9.1515 9.5688 9.5877 9.9415 9.9417 10.3420 10.3451 k =-0.1707 0.2312 0.2874 ( 3401 PWs) bands (ev): -9.3535 -9.3533 -7.3089 -7.3027 -6.9093 -6.9013 -6.5189 -6.5012 -3.4371 -3.4325 -0.7499 -0.7449 0.2346 0.2554 1.4092 1.4338 1.5124 1.5244 1.8503 1.8907 3.0056 3.0252 3.4710 3.4765 3.6056 3.6202 4.5303 4.5495 4.6942 4.7136 5.1897 5.2003 9.1569 9.1801 9.5540 9.5735 9.8863 9.8914 10.3060 10.3144 k =-0.1629 0.2207 0.2744 ( 3403 PWs) bands (ev): -9.3854 -9.3852 -7.2601 -7.2539 -6.8873 -6.8792 -6.5169 -6.4995 -3.4894 -3.4853 -0.7290 -0.7250 0.2323 0.2533 1.4123 1.4287 1.4693 1.4885 1.8334 1.8729 3.0127 3.0321 3.5211 3.5389 3.5912 3.5928 4.5187 4.5374 4.7481 4.7691 5.1877 5.1999 9.1815 9.2047 9.5369 9.5570 9.8059 9.8135 10.2973 10.3091 k =-0.1552 0.2102 0.2613 ( 3409 PWs) bands (ev): -9.4163 -9.4161 -7.2117 -7.2056 -6.8653 -6.8572 -6.5151 -6.4980 -3.5409 -3.5373 -0.7064 -0.7036 0.2324 0.2537 1.4107 1.4126 1.4254 1.4616 1.8167 1.8550 3.0178 3.0372 3.5310 3.5656 3.5960 3.6122 4.5157 4.5336 4.8017 4.8245 5.1892 5.2035 9.2006 9.2242 9.5169 9.5376 9.7120 9.7198 10.3052 10.3187 k =-0.1474 0.1997 0.2482 ( 3427 PWs) bands (ev): -9.4462 -9.4460 -7.1639 -7.1578 -6.8436 -6.8355 -6.5134 -6.4968 -3.5914 -3.5882 -0.6820 -0.6804 0.2350 0.2564 1.3776 1.3807 1.4098 1.4461 1.8000 1.8371 3.0201 3.0397 3.5162 3.5416 3.6442 3.6525 4.5233 4.5401 4.8548 4.8795 5.1943 5.2109 9.2123 9.2370 9.4932 9.5149 9.6142 9.6200 10.3216 10.3358 k =-0.1397 0.1892 0.2352 ( 3427 PWs) bands (ev): -9.4749 -9.4747 -7.1168 -7.1107 -6.8223 -6.8142 -6.5119 -6.4957 -3.6407 -3.6379 -0.6558 -0.6553 0.2400 0.2616 1.3354 1.3373 1.4039 1.4339 1.7834 1.8190 3.0183 3.0384 3.5005 3.5212 3.6833 3.6881 4.5429 4.5583 4.9071 4.9339 5.2027 5.2220 9.2133 9.2401 9.4637 9.4873 9.5213 9.5223 10.3421 10.3567 k =-0.1319 0.1787 0.2221 ( 3421 PWs) bands (ev): -9.5025 -9.5023 -7.0705 -7.0645 -6.8014 -6.7934 -6.5106 -6.4949 -3.6887 -3.6863 -0.6284 -0.6278 0.2476 0.2693 1.2892 1.2941 1.3950 1.4207 1.7669 1.8009 3.0114 3.0321 3.4893 3.5061 3.7124 3.7149 4.5749 4.5886 4.9582 4.9875 5.2140 5.2363 9.1976 9.2276 9.4168 9.4281 9.4527 9.4616 10.3645 10.3794 k =-0.1241 0.1682 0.2090 ( 3429 PWs) bands (ev): -9.5287 -9.5285 -7.0253 -7.0194 -6.7811 -6.7732 -6.5095 -6.4943 -3.7353 -3.7333 -0.5996 -0.5979 0.2575 0.2793 1.2423 1.2494 1.3830 1.4051 1.7504 1.7827 2.9988 3.0199 3.4841 3.4975 3.7320 3.7327 4.6185 4.6304 5.0081 5.0401 5.2279 5.2535 9.1567 9.1885 9.3584 9.3607 9.4120 9.4263 10.3876 10.4030 k =-0.1164 0.1577 0.1960 ( 3429 PWs) bands (ev): -9.5536 -9.5534 -6.9812 -6.9755 -6.7615 -6.7537 -6.5084 -6.4938 -3.7804 -3.7787 -0.5689 -0.5661 0.2699 0.2917 1.1947 1.2035 1.3680 1.3869 1.7340 1.7645 2.9804 3.0018 3.4855 3.4960 3.7427 3.7434 4.6720 4.6822 5.0562 5.0912 5.2440 5.2733 9.0900 9.1196 9.3156 9.3179 9.3738 9.3884 10.4107 10.4269 k =-0.1086 0.1472 0.1829 ( 3433 PWs) bands (ev): -9.5772 -9.5770 -6.9386 -6.9331 -6.7427 -6.7351 -6.5075 -6.4935 -3.8238 -3.8224 -0.5364 -0.5325 0.2847 0.3064 1.1463 1.1566 1.3501 1.3661 1.7178 1.7463 2.9570 2.9782 3.4931 3.5012 3.7466 3.7485 4.7332 4.7418 5.1025 5.1408 5.2617 5.2952 9.0086 9.0347 9.2824 9.2874 9.3342 9.3473 10.4331 10.4507 k =-0.1009 0.1366 0.1698 ( 3433 PWs) bands (ev): -9.5993 -9.5991 -6.8975 -6.8922 -6.7247 -6.7173 -6.5067 -6.4934 -3.8653 -3.8642 -0.5020 -0.4971 0.3018 0.3233 1.0972 1.1088 1.3295 1.3427 1.7019 1.7283 2.9298 2.9505 3.5061 3.5121 3.7464 3.7491 4.7998 4.8069 5.1465 5.1884 5.2809 5.3187 8.9228 8.9459 9.2500 9.2582 9.2935 9.3038 10.4542 10.4741 k =-0.0931 0.1261 0.1568 ( 3433 PWs) bands (ev): -9.6199 -9.6197 -6.8583 -6.8532 -6.7077 -6.7006 -6.5060 -6.4934 -3.9048 -3.9039 -0.4660 -0.4601 0.3210 0.3423 1.0476 1.0602 1.3064 1.3168 1.6863 1.7106 2.9000 2.9198 3.5232 3.5276 3.7435 3.7467 4.8697 4.8754 5.1880 5.2337 5.3011 5.3435 8.8376 8.8582 9.2145 9.2262 9.2525 9.2590 10.4736 10.4968 k =-0.0853 0.1156 0.1437 ( 3433 PWs) bands (ev): -9.6390 -9.6388 -6.8210 -6.8163 -6.6917 -6.6849 -6.5054 -6.4935 -3.9421 -3.9415 -0.4284 -0.4217 0.3423 0.3633 0.9976 1.0110 1.2810 1.2889 1.6713 1.6934 2.8691 2.8877 3.5431 3.5463 3.7393 3.7427 4.9409 4.9454 5.2269 5.2759 5.3224 5.3690 8.7556 8.7742 9.1751 9.1900 9.2118 9.2143 10.4905 10.5182 k =-0.0776 0.1051 0.1306 ( 3433 PWs) bands (ev): -9.6566 -9.6564 -6.7860 -6.7816 -6.6768 -6.6703 -6.5049 -6.4938 -3.9770 -3.9766 -0.3895 -0.3820 0.3654 0.3860 0.9474 0.9615 1.2535 1.2590 1.6569 1.6768 2.8381 2.8553 3.5649 3.5670 3.7345 3.7380 5.0117 5.0149 5.2631 5.3137 5.3456 5.3947 8.6781 8.6948 9.1332 9.1495 9.1711 9.1712 10.5046 10.5381 k =-0.0698 0.0946 0.1176 ( 3437 PWs) bands (ev): -9.6725 -9.6724 -6.7534 -6.7494 -6.6629 -6.6569 -6.5044 -6.4941 -4.0094 -4.0091 -0.3497 -0.3415 0.3901 0.4101 0.8973 0.9118 1.2244 1.2276 1.6433 1.6611 2.8080 2.8237 3.5874 3.5887 3.7298 3.7332 5.0805 5.0826 5.2964 5.3444 5.3726 5.4201 8.6061 8.6211 9.0906 9.1065 9.1293 9.1305 10.5161 10.5559 k =-0.0621 0.0841 0.1045 ( 3429 PWs) bands (ev): -9.6869 -9.6868 -6.7236 -6.7200 -6.6502 -6.6447 -6.5039 -6.4945 -4.0390 -4.0389 -0.3092 -0.3006 0.4161 0.4354 0.8479 0.8626 1.1940 1.1952 1.6307 1.6464 2.7796 2.7937 3.6097 3.6105 3.7255 3.7288 5.1460 5.1467 5.3271 5.3680 5.4030 5.4446 8.5403 8.5536 9.0490 9.0635 9.0887 9.0899 10.5256 10.5712 k =-0.0543 0.0736 0.0915 ( 3417 PWs) bands (ev): -9.6996 -9.6995 -6.6967 -6.6936 -6.6387 -6.6338 -6.5034 -6.4950 -4.0658 -4.0657 -0.2687 -0.2597 0.4429 0.4613 0.7997 0.8143 1.1622 1.1628 1.6193 1.6328 2.7536 2.7659 3.6312 3.6316 3.7219 3.7249 5.2060 5.2067 5.3552 5.3877 5.4332 5.4676 8.4811 8.4928 9.0097 9.0225 9.0494 9.0505 10.5339 10.5836 k =-0.0466 0.0631 0.0784 ( 3417 PWs) bands (ev): -9.7107 -9.7106 -6.6730 -6.6706 -6.6282 -6.6241 -6.5030 -6.4956 -4.0894 -4.0894 -0.2288 -0.2198 0.4699 0.4871 0.7537 0.7678 1.1294 1.1315 1.6092 1.6207 2.7303 2.7409 3.6511 3.6512 3.7190 3.7216 5.2587 5.2612 5.3813 5.4053 5.4610 5.4885 8.4291 8.4391 8.9737 8.9846 9.0124 9.0132 10.5419 10.5931 k =-0.0388 0.0526 0.0653 ( 3413 PWs) bands (ev): -9.7201 -9.7200 -6.6528 -6.6511 -6.6188 -6.6156 -6.5025 -6.4962 -4.1097 -4.1097 -0.1905 -0.1817 0.4961 0.5117 0.7112 0.7244 1.0977 1.1009 1.6006 1.6100 2.7102 2.7190 3.6688 3.6690 3.7167 3.7190 5.3035 5.3080 5.4054 5.4214 5.4856 5.5069 8.3845 8.3929 8.9419 8.9508 8.9787 8.9793 10.5500 10.5996 k =-0.0310 0.0420 0.0523 ( 3407 PWs) bands (ev): -9.7278 -9.7277 -6.6365 -6.6357 -6.6103 -6.6082 -6.5020 -6.4969 -4.1266 -4.1266 -0.1550 -0.1469 0.5201 0.5338 0.6740 0.6858 1.0683 1.0721 1.5935 1.6010 2.6936 2.7007 3.6839 3.6842 3.7150 3.7170 5.3394 5.3456 5.4278 5.4368 5.5066 5.5225 8.3478 8.3546 8.9148 8.9218 8.9496 8.9499 10.5585 10.6031 k =-0.0233 0.0315 0.0392 ( 3407 PWs) bands (ev): -9.7338 -9.7337 -6.6243 -6.6243 -6.6028 -6.6018 -6.5014 -6.4975 -4.1399 -4.1399 -0.1238 -0.1169 0.5395 0.5506 0.6449 0.6548 1.0426 1.0464 1.5881 1.5936 2.6807 2.6860 3.6960 3.6965 3.7139 3.7155 5.3661 5.3729 5.4476 5.4513 5.5236 5.5347 8.3192 8.3243 8.8931 8.8982 8.9259 8.9260 10.5673 10.6039 k =-0.0155 0.0210 0.0261 ( 3415 PWs) bands (ev): -9.7380 -9.7380 -6.6167 -6.6163 -6.5967 -6.5964 -6.5009 -6.4982 -4.1495 -4.1495 -0.0989 -0.0938 0.5511 0.5588 0.6276 0.6349 1.0224 1.0256 1.5844 1.5881 2.6716 2.6751 3.7049 3.7055 3.7132 3.7145 5.3844 5.3902 5.4633 5.4641 5.5365 5.5434 8.2988 8.3022 8.8774 8.8807 8.9084 8.9084 10.5761 10.6022 k =-0.0078 0.0105 0.0131 ( 3419 PWs) bands (ev): -9.7406 -9.7406 -6.6124 -6.6120 -6.5927 -6.5927 -6.5002 -6.4989 -4.1553 -4.1553 -0.0822 -0.0795 0.5544 0.5583 0.6227 0.6267 1.0097 1.0115 1.5825 1.5844 2.6665 2.6683 3.7102 3.7111 3.7128 3.7140 5.3955 5.3988 5.4732 5.4733 5.5449 5.5482 8.2869 8.2886 8.8680 8.8697 8.8976 8.8977 10.5846 10.5981 k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -9.7415 -9.7415 -6.6108 -6.6108 -6.5913 -6.5913 -6.4996 -6.4996 -4.1572 -4.1572 -0.0755 -0.0755 0.5555 0.5555 0.6238 0.6238 1.0059 1.0059 1.5825 1.5825 2.6654 2.6654 3.7121 3.7121 3.7136 3.7136 5.4003 5.4003 5.4766 5.4766 5.5488 5.5488 8.2835 8.2835 8.8654 8.8654 8.8941 8.8941 10.5921 10.5921 k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -9.7415 -9.7415 -6.6108 -6.6108 -6.5913 -6.5913 -6.4996 -6.4996 -4.1572 -4.1572 -0.0755 -0.0755 0.5555 0.5555 0.6238 0.6238 1.0059 1.0059 1.5825 1.5825 2.6654 2.6654 3.7121 3.7121 3.7136 3.7136 5.4003 5.4003 5.4766 5.4766 5.5488 5.5488 8.2835 8.2835 8.8654 8.8654 8.8941 8.8941 10.5921 10.5921 k = 0.0152 0.0112 0.0000 ( 3415 PWs) bands (ev): -9.7404 -9.7404 -6.6110 -6.6110 -6.5915 -6.5915 -6.5045 -6.5045 -4.1519 -4.1519 -0.0812 -0.0812 0.5568 0.5568 0.6251 0.6251 1.0124 1.0124 1.5825 1.5825 2.6671 2.6671 3.7125 3.7125 3.7142 3.7142 5.3983 5.3983 5.4749 5.4749 5.5435 5.5435 8.2864 8.2864 8.8657 8.8657 8.8952 8.8952 10.5858 10.5858 k = 0.0303 0.0224-0.0000 ( 3419 PWs) bands (ev): -9.7372 -9.7372 -6.6116 -6.6116 -6.5920 -6.5920 -6.5193 -6.5193 -4.1363 -4.1363 -0.0980 -0.0980 0.5608 0.5608 0.6289 0.6289 1.0315 1.0315 1.5823 1.5823 2.6723 2.6723 3.7136 3.7136 3.7159 3.7159 5.3923 5.3923 5.4696 5.4696 5.5279 5.5279 8.2953 8.2953 8.8657 8.8657 8.8991 8.8991 10.5672 10.5672 k = 0.0455 0.0336-0.0000 ( 3419 PWs) bands (ev): -9.7319 -9.7319 -6.6126 -6.6126 -6.5929 -6.5929 -6.5432 -6.5432 -4.1107 -4.1107 -0.1247 -0.1247 0.5674 0.5674 0.6353 0.6353 1.0621 1.0621 1.5820 1.5820 2.6809 2.6809 3.7156 3.7156 3.7185 3.7185 5.3819 5.3819 5.4610 5.4610 5.5028 5.5028 8.3100 8.3100 8.8643 8.8643 8.9062 8.9062 10.5364 10.5364 k = 0.0606 0.0447-0.0000 ( 3419 PWs) bands (ev): -9.7245 -9.7245 -6.6147 -6.6147 -6.5941 -6.5941 -6.5751 -6.5751 -4.0758 -4.0758 -0.1597 -0.1597 0.5767 0.5767 0.6441 0.6441 1.1026 1.1026 1.5819 1.5819 2.6928 2.6928 3.7184 3.7184 3.7220 3.7220 5.3664 5.3664 5.4491 5.4491 5.4695 5.4695 8.3306 8.3306 8.8608 8.8608 8.9160 8.9160 10.4941 10.4941 k = 0.0758 0.0559 0.0000 ( 3418 PWs) bands (ev): -9.7150 -9.7150 -6.6258 -6.6258 -6.6063 -6.6063 -6.5955 -6.5955 -4.0324 -4.0324 -0.2017 -0.2017 0.5885 0.5885 0.6554 0.6554 1.1513 1.1513 1.5819 1.5819 2.7079 2.7079 3.7219 3.7219 3.7263 3.7263 5.3437 5.3437 5.4311 5.4311 5.4342 5.4342 8.3569 8.3569 8.8550 8.8550 8.9268 8.9268 10.4410 10.4410 k = 0.0909 0.0671-0.0000 ( 3418 PWs) bands (ev): -9.7033 -9.7033 -6.6683 -6.6683 -6.6135 -6.6135 -6.5973 -6.5973 -3.9814 -3.9814 -0.2489 -0.2489 0.6027 0.6027 0.6691 0.6691 1.2066 1.2066 1.5823 1.5823 2.7259 2.7259 3.7261 3.7261 3.7313 3.7313 5.3099 5.3099 5.3928 5.3928 5.4163 5.4163 8.3890 8.3890 8.8470 8.8470 8.9368 8.9368 10.3779 10.3779 k = 0.1061 0.0783-0.0000 ( 3422 PWs) bands (ev): -9.6895 -9.6895 -6.7217 -6.7217 -6.6161 -6.6161 -6.5994 -6.5994 -3.9239 -3.9239 -0.3002 -0.3002 0.6194 0.6194 0.6851 0.6851 1.2672 1.2672 1.5834 1.5834 2.7467 2.7467 3.7308 3.7308 3.7368 3.7368 5.2610 5.2610 5.3594 5.3594 5.3960 5.3960 8.4267 8.4267 8.8368 8.8368 8.9438 8.9438 10.3059 10.3059 k = 0.1212 0.0895-0.0000 ( 3426 PWs) bands (ev): -9.6737 -9.6737 -6.7809 -6.7809 -6.6184 -6.6184 -6.6017 -6.6017 -3.8607 -3.8607 -0.3546 -0.3546 0.6385 0.6385 0.7033 0.7033 1.3318 1.3318 1.5852 1.5852 2.7700 2.7700 3.7359 3.7359 3.7428 3.7428 5.1990 5.1990 5.3306 5.3306 5.3736 5.3736 8.4700 8.4700 8.8242 8.8242 8.9458 8.9458 10.2261 10.2261 k = 0.1364 0.1007-0.0000 ( 3438 PWs) bands (ev): -9.6557 -9.6557 -6.8448 -6.8448 -6.6207 -6.6207 -6.6043 -6.6043 -3.7926 -3.7926 -0.4113 -0.4113 0.6597 0.6597 0.7237 0.7237 1.3995 1.3995 1.5882 1.5882 2.7957 2.7957 3.7411 3.7411 3.7489 3.7489 5.1276 5.1276 5.3036 5.3036 5.3493 5.3493 8.5187 8.5187 8.8091 8.8091 8.9411 8.9411 10.1395 10.1395 k = 0.1515 0.1118 0.0000 ( 3434 PWs) bands (ev): -9.6357 -9.6357 -6.9125 -6.9125 -6.6232 -6.6232 -6.6071 -6.6071 -3.7205 -3.7205 -0.4695 -0.4695 0.6831 0.6831 0.7461 0.7461 1.4691 1.4691 1.5928 1.5928 2.8235 2.8235 3.7464 3.7464 3.7551 3.7551 5.0496 5.0496 5.2771 5.2771 5.3237 5.3237 8.5727 8.5727 8.7913 8.7913 8.9284 8.9284 10.0475 10.0475 k = 0.1667 0.1230-0.0000 ( 3434 PWs) bands (ev): -9.6135 -9.6135 -6.9832 -6.9832 -6.6258 -6.6258 -6.6101 -6.6101 -3.6451 -3.6451 -0.5290 -0.5290 0.7084 0.7084 0.7703 0.7703 1.5389 1.5389 1.6001 1.6001 2.8532 2.8532 3.7515 3.7515 3.7610 3.7610 4.9667 4.9667 5.2507 5.2507 5.2971 5.2971 8.6319 8.6319 8.7705 8.7705 8.9068 8.9068 9.9510 9.9510 k = 0.1818 0.1342-0.0000 ( 3426 PWs) bands (ev): -9.5893 -9.5893 -7.0564 -7.0564 -6.6285 -6.6285 -6.6133 -6.6133 -3.5670 -3.5670 -0.5892 -0.5892 0.7357 0.7357 0.7963 0.7963 1.5935 1.5935 1.6253 1.6253 2.8844 2.8844 3.7561 3.7561 3.7665 3.7665 4.8802 4.8802 5.2245 5.2245 5.2701 5.2701 8.6955 8.6955 8.7471 8.7471 8.8763 8.8763 9.8512 9.8512 k = 0.1970 0.1454 0.0000 ( 3426 PWs) bands (ev): -9.5630 -9.5630 -7.1315 -7.1315 -6.6314 -6.6314 -6.6166 -6.6166 -3.4868 -3.4868 -0.6500 -0.6500 0.7645 0.7645 0.8239 0.8239 1.6094 1.6094 1.6913 1.6913 2.9171 2.9171 3.7600 3.7600 3.7712 3.7712 4.7909 4.7909 5.1987 5.1987 5.2431 5.2431 8.7177 8.7177 8.7666 8.7666 8.8371 8.8371 9.7492 9.7492 k = 0.2121 0.1566 0.0000 ( 3414 PWs) bands (ev): -9.5347 -9.5347 -7.2081 -7.2081 -6.6342 -6.6342 -6.6200 -6.6200 -3.4050 -3.4050 -0.7111 -0.7111 0.7950 0.7950 0.8528 0.8528 1.6215 1.6215 1.7630 1.7630 2.9508 2.9508 3.7630 3.7630 3.7750 3.7750 4.6998 4.6998 5.1737 5.1737 5.2167 5.2167 8.6876 8.6876 8.7900 8.7900 8.8398 8.8398 9.6458 9.6458 k = 0.2273 0.1678-0.0000 ( 3418 PWs) bands (ev): -9.5043 -9.5043 -7.2859 -7.2859 -6.6372 -6.6372 -6.6235 -6.6235 -3.3220 -3.3220 -0.7724 -0.7724 0.8267 0.8267 0.8830 0.8830 1.6350 1.6350 1.8347 1.8347 2.9855 2.9855 3.7647 3.7647 3.7774 3.7774 4.6076 4.6076 5.1500 5.1500 5.1914 5.1914 8.6533 8.6533 8.7365 8.7365 8.9178 8.9178 9.5420 9.5420 k = 0.2424 0.1789-0.0000 ( 3418 PWs) bands (ev): -9.4719 -9.4719 -7.3644 -7.3644 -6.6401 -6.6401 -6.6270 -6.6270 -3.2383 -3.2383 -0.8337 -0.8337 0.8595 0.8595 0.9141 0.9141 1.6507 1.6507 1.9053 1.9053 3.0208 3.0208 3.7649 3.7649 3.7783 3.7783 4.5150 4.5150 5.1279 5.1279 5.1675 5.1675 8.6155 8.6155 8.6779 8.6779 9.0001 9.0001 9.4386 9.4386 k = 0.2576 0.1901-0.0000 ( 3410 PWs) bands (ev): -9.4375 -9.4375 -7.4434 -7.4434 -6.6431 -6.6431 -6.6306 -6.6306 -3.1542 -3.1542 -0.8952 -0.8952 0.8932 0.8932 0.9459 0.9459 1.6687 1.6687 1.9741 1.9741 3.0564 3.0564 3.7635 3.7635 3.7774 3.7774 4.4227 4.4227 5.1078 5.1078 5.1455 5.1455 8.5740 8.5740 8.6158 8.6158 9.0858 9.0858 9.3368 9.3368 k = 0.2727 0.2013 0.0000 ( 3398 PWs) bands (ev): -9.4010 -9.4010 -7.5226 -7.5226 -6.6460 -6.6460 -6.6341 -6.6341 -3.0700 -3.0700 -0.9566 -0.9566 0.9275 0.9275 0.9782 0.9782 1.6894 1.6894 2.0404 2.0404 3.0921 3.0921 3.7603 3.7603 3.7746 3.7746 4.3314 4.3314 5.0902 5.0902 5.1258 5.1258 8.5285 8.5285 8.5523 8.5523 9.1712 9.1712 9.2394 9.2394 k = 0.2879 0.2125 0.0000 ( 3398 PWs) bands (ev): -9.3626 -9.3626 -7.6017 -7.6017 -6.6488 -6.6488 -6.6377 -6.6377 -2.9860 -2.9860 -1.0181 -1.0181 0.9622 0.9622 1.0107 1.0107 1.7126 1.7126 2.1036 2.1036 3.1277 3.1277 3.7552 3.7552 3.7696 3.7696 4.2418 4.2418 5.0751 5.0751 5.1086 5.1086 8.4757 8.4757 8.4924 8.4924 9.1348 9.1348 9.1593 9.1593 k = 0.3030 0.2237 0.0000 ( 3390 PWs) bands (ev): -9.3222 -9.3222 -7.6807 -7.6807 -6.6515 -6.6515 -6.6411 -6.6411 -2.9023 -2.9023 -1.0796 -1.0796 0.9969 0.9969 1.0431 1.0431 1.7386 1.7386 2.1628 2.1628 3.1628 3.1628 3.7482 3.7482 3.7626 3.7626 4.1546 4.1546 5.0629 5.0629 5.0942 5.0942 8.4136 8.4136 8.4398 8.4398 9.0414 9.0414 9.0630 9.0630 k = 0.3182 0.2349-0.0000 ( 3378 PWs) bands (ev): -9.2799 -9.2799 -7.7593 -7.7593 -6.6542 -6.6542 -6.6445 -6.6445 -2.8193 -2.8193 -1.1411 -1.1411 1.0314 1.0314 1.0751 1.0751 1.7673 1.7673 2.2172 2.2172 3.1973 3.1973 3.7394 3.7394 3.7535 3.7535 4.0707 4.0707 5.0535 5.0535 5.0825 5.0826 8.3498 8.3498 8.3886 8.3886 8.9509 8.9509 8.9701 8.9701 k = 0.3333 0.2460 0.0000 ( 3378 PWs) bands (ev): -9.2356 -9.2356 -7.8373 -7.8373 -6.6566 -6.6566 -6.6477 -6.6477 -2.7370 -2.7370 -1.2027 -1.2027 1.0653 1.0653 1.1064 1.1064 1.7987 1.7987 2.2661 2.2661 3.2308 3.2308 3.7290 3.7290 3.7426 3.7426 3.9907 3.9907 5.0468 5.0468 5.0736 5.0736 8.2876 8.2876 8.3372 8.3372 8.8647 8.8647 8.8817 8.8817 k = 0.3485 0.2572-0.0000 ( 3390 PWs) bands (ev): -9.1894 -9.1894 -7.9146 -7.9146 -6.6590 -6.6590 -6.6508 -6.6508 -2.6556 -2.6556 -1.2645 -1.2645 1.0983 1.0983 1.1365 1.1365 1.8328 1.8328 2.3084 2.3084 3.2631 3.2631 3.7173 3.7173 3.7299 3.7299 3.9156 3.9156 5.0428 5.0429 5.0673 5.0673 8.2283 8.2283 8.2860 8.2860 8.7834 8.7834 8.7984 8.7984 k = 0.3636 0.2684-0.0000 ( 3406 PWs) bands (ev): -9.1414 -9.1414 -7.9912 -7.9912 -6.6611 -6.6611 -6.6537 -6.6537 -2.5754 -2.5754 -1.3265 -1.3265 1.1300 1.1300 1.1651 1.1651 1.8694 1.8694 2.3432 2.3432 3.2939 3.2939 3.7047 3.7047 3.7159 3.7159 3.8462 3.8462 5.0412 5.0412 5.0632 5.0633 8.1729 8.1729 8.2355 8.2355 8.7078 8.7078 8.7209 8.7209 k = 0.3788 0.2796 0.0000 ( 3414 PWs) bands (ev): -9.0914 -9.0914 -8.0668 -8.0668 -6.6630 -6.6630 -6.6564 -6.6564 -2.4962 -2.4962 -1.3888 -1.3888 1.1600 1.1600 1.1919 1.1919 1.9085 1.9085 2.3696 2.3696 3.3231 3.3231 3.6917 3.6917 3.7004 3.7004 3.7839 3.7839 5.0415 5.0415 5.0612 5.0612 8.1222 8.1222 8.1867 8.1867 8.6383 8.6383 8.6497 8.6497 k = 0.3939 0.2908 0.0000 ( 3406 PWs) bands (ev): -9.0397 -9.0397 -8.1413 -8.1413 -6.6647 -6.6647 -6.6589 -6.6589 -2.4183 -2.4183 -1.4514 -1.4514 1.1880 1.1880 1.2164 1.2164 1.9497 1.9497 2.3870 2.3870 3.3505 3.3505 3.6784 3.6784 3.6827 3.6827 3.7306 3.7306 5.0435 5.0435 5.0607 5.0607 8.0768 8.0768 8.1403 8.1403 8.5755 8.5755 8.5853 8.5853 k = 0.4091 0.3020 0.0000 ( 3402 PWs) bands (ev): -8.9861 -8.9861 -8.2148 -8.2148 -6.6661 -6.6661 -6.6611 -6.6611 -2.3416 -2.3416 -1.5146 -1.5146 1.2135 1.2135 1.2383 1.2383 1.9928 1.9928 2.3947 2.3947 3.3759 3.3759 3.6567 3.6567 3.6666 3.6666 3.6923 3.6923 5.0465 5.0465 5.0613 5.0613 8.0373 8.0373 8.0971 8.0971 8.5200 8.5200 8.5282 8.5282 k = 0.4242 0.3132 0.0000 ( 3402 PWs) bands (ev): -8.9307 -8.9307 -8.2871 -8.2871 -6.6673 -6.6673 -6.6631 -6.6631 -2.2663 -2.2663 -1.5783 -1.5783 1.2362 1.2362 1.2572 1.2572 2.0374 2.0374 2.3928 2.3928 3.3994 3.3994 3.6226 3.6226 3.6552 3.6552 3.6708 3.6708 5.0502 5.0502 5.0626 5.0626 8.0042 8.0042 8.0579 8.0579 8.4722 8.4722 8.4789 8.4789 k = 0.4394 0.3243 0.0000 ( 3418 PWs) bands (ev): -8.8736 -8.8736 -8.3581 -8.3581 -6.6682 -6.6682 -6.6649 -6.6649 -2.1922 -2.1922 -1.6427 -1.6427 1.2557 1.2557 1.2727 1.2727 2.0831 2.0831 2.3814 2.3814 3.4210 3.4210 3.5893 3.5893 3.6453 3.6454 3.6565 3.6565 5.0542 5.0542 5.0641 5.0641 7.9779 7.9779 8.0234 8.0234 8.4326 8.4326 8.4379 8.4379 k = 0.4545 0.3355 0.0000 ( 3418 PWs) bands (ev): -8.8147 -8.8147 -8.4278 -8.4278 -6.6688 -6.6688 -6.6663 -6.6663 -2.1195 -2.1195 -1.7078 -1.7078 1.2718 1.2718 1.2847 1.2847 2.1291 2.1291 2.3615 2.3615 3.4410 3.4410 3.5605 3.5605 3.6376 3.6376 3.6456 3.6456 5.0580 5.0580 5.0654 5.0654 7.9586 7.9586 7.9943 7.9943 8.4014 8.4014 8.4054 8.4054 k = 0.4697 0.3467 0.0000 ( 3410 PWs) bands (ev): -8.7542 -8.7542 -8.4961 -8.4961 -6.6692 -6.6692 -6.6675 -6.6675 -2.0480 -2.0480 -1.7738 -1.7738 1.2841 1.2841 1.2928 1.2928 2.1748 2.1748 2.3339 2.3339 3.4596 3.4596 3.5359 3.5359 3.6321 3.6321 3.6374 3.6374 5.0614 5.0614 5.0663 5.0663 7.9467 7.9467 7.9711 7.9711 8.3792 8.3792 8.3818 8.3818 k = 0.4848 0.3579-0.0000 ( 3414 PWs) bands (ev): -8.6920 -8.6920 -8.5629 -8.5629 -6.6692 -6.6692 -6.6684 -6.6684 -1.9778 -1.9778 -1.8407 -1.8407 1.2925 1.2925 1.2968 1.2968 2.2193 2.2193 2.3001 2.3001 3.4776 3.4776 3.5146 3.5146 3.6293 3.6293 3.6319 3.6319 5.0639 5.0640 5.0664 5.0664 7.9420 7.9420 7.9545 7.9545 8.3660 8.3660 8.3673 8.3673 k = 0.5000 0.3691-0.0000 ( 3414 PWs) bands (ev): -8.6283 -8.6283 -8.6282 -8.6282 -6.6689 -6.6689 -6.6689 -6.6689 -1.9087 -1.9087 -1.9087 -1.9087 1.2967 1.2967 1.2967 1.2967 2.2615 2.2615 2.2615 2.2615 3.4956 3.4956 3.4956 3.4956 3.6292 3.6292 3.6292 3.6292 5.0657 5.0657 5.0657 5.0657 7.9447 7.9447 7.9447 7.9447 8.3620 8.3620 8.3620 8.3620 k = 0.5000 0.3691-0.0000 ( 3414 PWs) bands (ev): -8.6283 -8.6283 -8.6282 -8.6282 -6.6689 -6.6689 -6.6689 -6.6689 -1.9087 -1.9087 -1.9087 -1.9087 1.2967 1.2967 1.2967 1.2967 2.2615 2.2615 2.2615 2.2615 3.4956 3.4956 3.4956 3.4956 3.6292 3.6292 3.6292 3.6292 5.0657 5.0657 5.0657 5.0657 7.9447 7.9447 7.9447 7.9447 8.3620 8.3620 8.3620 8.3620 k = 0.4921 0.3798 0.0133 ( 3410 PWs) bands (ev): -8.6282 -8.6281 -8.6274 -8.6272 -6.6708 -6.6707 -6.6691 -6.6683 -1.9101 -1.9090 -1.9064 -1.9058 1.2933 1.2950 1.2955 1.2973 2.2563 2.2604 2.2629 2.2636 3.4693 3.4783 3.4972 3.4982 3.6264 3.6270 3.6477 3.6541 5.0632 5.0635 5.0662 5.0673 7.9432 7.9440 7.9492 7.9493 8.3642 8.3652 8.3677 8.3687 k = 0.4842 0.3905 0.0266 ( 3410 PWs) bands (ev): -8.6280 -8.6278 -8.6248 -8.6244 -6.6762 -6.6761 -6.6689 -6.6673 -1.9133 -1.9111 -1.8990 -1.8977 1.2856 1.2899 1.2918 1.2965 2.2458 2.2545 2.2662 2.2683 3.4241 3.4374 3.4985 3.4995 3.6231 3.6236 3.6912 3.6988 5.0562 5.0567 5.0690 5.0711 7.9399 7.9414 7.9626 7.9629 8.3720 8.3739 8.3854 8.3873 k = 0.4763 0.4012 0.0399 ( 3412 PWs) bands (ev): -8.6277 -8.6273 -8.6204 -8.6198 -6.6850 -6.6850 -6.6683 -6.6659 -1.9182 -1.9148 -1.8865 -1.8847 1.2738 1.2800 1.2873 1.2944 2.2304 2.2433 2.2724 2.2755 3.3729 3.3880 3.5005 3.5017 3.6174 3.6180 3.7436 3.7502 5.0447 5.0455 5.0739 5.0771 7.9357 7.9380 7.9849 7.9853 8.3852 8.3880 8.4141 8.4170 k = 0.4684 0.4119 0.0533 ( 3414 PWs) bands (ev): -8.6273 -8.6267 -8.6141 -8.6134 -6.6973 -6.6972 -6.6673 -6.6641 -1.9248 -1.9204 -1.8691 -1.8667 1.2580 1.2660 1.2816 1.2910 2.2105 2.2272 2.2811 2.2852 3.3195 3.3354 3.5033 3.5047 3.6092 3.6101 3.7996 3.8044 5.0288 5.0299 5.0810 5.0853 7.9319 7.9350 8.0158 8.0163 8.4036 8.4073 8.4525 8.4565 k = 0.4605 0.4226 0.0666 ( 3416 PWs) bands (ev): -8.6267 -8.6261 -8.6061 -8.6052 -6.7127 -6.7126 -6.6660 -6.6619 -1.9332 -1.9277 -1.8471 -1.8440 1.2387 1.2483 1.2746 1.2865 2.1867 2.2068 2.2921 2.2972 3.2649 3.2812 3.5069 3.5086 3.5983 3.5998 3.8574 3.8602 5.0086 5.0100 5.0903 5.0956 7.9296 7.9333 8.0550 8.0556 8.4269 8.4314 8.4995 8.5046 k = 0.4525 0.4334 0.0799 ( 3416 PWs) bands (ev): -8.6262 -8.6255 -8.5963 -8.5952 -6.7310 -6.7308 -6.6642 -6.6594 -1.9434 -1.9370 -1.8207 -1.8170 1.2162 1.2273 1.2666 1.2809 2.1598 2.1829 2.3053 2.3113 3.2096 3.2259 3.5112 3.5133 3.5847 3.5869 3.9162 3.9170 4.9844 4.9862 5.1017 5.1079 7.9296 7.9339 8.1021 8.1028 8.4548 8.4599 8.5540 8.5602 k = 0.4446 0.4441 0.0932 ( 3422 PWs) bands (ev): -8.6258 -8.6250 -8.5847 -8.5834 -6.7519 -6.7517 -6.6621 -6.6565 -1.9556 -1.9481 -1.7903 -1.7860 1.1909 1.2033 1.2576 1.2743 2.1306 2.1561 2.3204 2.3272 3.1538 3.1697 3.5160 3.5190 3.5681 3.5717 3.9744 3.9756 4.9564 4.9586 5.1151 5.1222 7.9325 7.9375 8.1567 8.1575 8.4868 8.4926 8.6152 8.6226 k = 0.4367 0.4548 0.1065 ( 3422 PWs) bands (ev): -8.6256 -8.6247 -8.5713 -8.5699 -6.7750 -6.7748 -6.6596 -6.6533 -1.9696 -1.9612 -1.7562 -1.7512 1.1634 1.1767 1.2477 1.2670 2.0997 2.1273 2.3372 2.3448 3.0975 3.1129 3.5202 3.5255 3.5486 3.5550 4.0320 4.0352 4.9249 4.9274 5.1303 5.1383 7.9389 7.9444 8.2183 8.2191 8.5226 8.5289 8.6825 8.6910 k = 0.4288 0.4655 0.1198 ( 3422 PWs) bands (ev): -8.6257 -8.6247 -8.5562 -8.5546 -6.8001 -6.7998 -6.6568 -6.6497 -1.9856 -1.9763 -1.7188 -1.7132 1.1338 1.1479 1.2372 1.2589 2.0680 2.0973 2.3556 2.3638 3.0409 3.0557 3.5176 3.5261 3.5331 3.5434 4.0897 4.0947 4.8900 4.8931 5.1473 5.1560 7.9489 7.9551 8.2862 8.2871 8.5618 8.5684 8.7554 8.7650 k = 0.4209 0.4762 0.1332 ( 3418 PWs) bands (ev): -8.6262 -8.6251 -8.5394 -8.5375 -6.8268 -6.8263 -6.6537 -6.6458 -2.0037 -1.9936 -1.6786 -1.6723 1.1027 1.1173 1.2263 1.2505 2.0361 2.0668 2.3753 2.3843 2.9841 2.9981 3.4991 3.5006 3.5417 3.5459 4.1471 4.1538 4.8522 4.8557 5.1658 5.1752 7.9628 7.9695 8.3599 8.3608 8.6037 8.6107 8.8334 8.8441 k = 0.4130 0.4869 0.1465 ( 3420 PWs) bands (ev): -8.6273 -8.6261 -8.5208 -8.5187 -6.8545 -6.8539 -6.6503 -6.6416 -2.0238 -2.0130 -1.6360 -1.6291 1.0702 1.0852 1.2151 1.2417 2.0048 2.0365 2.3963 2.4059 2.9272 2.9403 3.4723 3.4731 3.5515 3.5542 4.2039 4.2121 4.8118 4.8158 5.1856 5.1956 7.9804 7.9878 8.4387 8.4396 8.6481 8.6552 8.9162 8.9279 k = 0.4051 0.4976 0.1598 ( 3424 PWs) bands (ev): -8.6291 -8.6279 -8.5005 -8.4983 -6.8830 -6.8822 -6.6466 -6.6372 -2.0461 -2.0345 -1.5916 -1.5840 1.0368 1.0520 1.2039 1.2329 1.9747 2.0071 2.4183 2.4287 2.8703 2.8825 3.4414 3.4435 3.5626 3.5649 4.2598 4.2693 4.7690 4.7736 5.2064 5.2169 8.0018 8.0098 8.5219 8.5228 8.6944 8.7016 9.0033 9.0160 k = 0.3972 0.5084 0.1731 ( 3420 PWs) bands (ev): -8.6318 -8.6305 -8.4785 -8.4761 -6.9117 -6.9108 -6.6426 -6.6325 -2.0705 -2.0584 -1.5458 -1.5375 1.0025 1.0178 1.1929 1.2244 1.9464 1.9793 2.4413 2.4524 2.8135 2.8248 3.4079 3.4110 3.5751 3.5774 4.3144 4.3252 4.7242 4.7294 5.2279 5.2389 8.0268 8.0354 8.6087 8.6096 8.7424 8.7494 9.0943 9.1080 k = 0.3893 0.5191 0.1864 ( 3418 PWs) bands (ev): -8.6356 -8.6343 -8.4549 -8.4523 -6.9402 -6.9392 -6.6384 -6.6276 -2.0971 -2.0844 -1.4991 -1.4901 0.9677 0.9829 1.1826 1.2163 1.9205 1.9537 2.4652 2.4770 2.7571 2.7675 3.3723 3.3762 3.5890 3.5915 4.3675 4.3793 4.6777 4.6835 5.2498 5.2611 8.0552 8.0645 8.6983 8.6992 8.7915 8.7984 9.1889 9.2035 k = 0.3814 0.5298 0.1997 ( 3420 PWs) bands (ev): -8.6407 -8.6394 -8.4296 -8.4269 -6.9682 -6.9669 -6.6340 -6.6225 -2.1259 -2.1128 -1.4520 -1.4423 0.9324 0.9476 1.1730 1.2089 1.8974 1.9307 2.4898 2.5023 2.7012 2.7106 3.3347 3.3393 3.6046 3.6074 4.4188 4.4314 4.6299 4.6365 5.2716 5.2832 8.0867 8.0968 8.7897 8.7907 8.8415 8.8480 9.2867 9.3021 k = 0.3735 0.5405 0.2131 ( 3416 PWs) bands (ev): -8.6472 -8.6459 -8.4027 -8.3998 -6.9952 -6.9937 -6.6293 -6.6172 -2.1569 -2.1435 -1.4050 -1.3947 0.8968 0.9118 1.1646 1.2024 1.8777 1.9109 2.5150 2.5283 2.6459 2.6544 3.2955 3.3007 3.6218 3.6250 4.4677 4.4810 4.5813 4.5888 5.2931 5.3049 8.1212 8.1320 8.8816 8.8826 8.8926 8.8986 9.3871 9.4033 k = 0.3656 0.5512 0.2264 ( 3414 PWs) bands (ev): -8.6554 -8.6540 -8.3743 -8.3712 -7.0208 -7.0191 -6.6245 -6.6117 -2.1902 -2.1765 -1.3586 -1.3477 0.8610 0.8759 1.1575 1.1972 1.8616 1.8947 2.5407 2.5545 2.5913 2.5992 3.2550 3.2609 3.6407 3.6445 4.5110 4.5223 4.5351 4.5461 5.3138 5.3257 8.1582 8.1699 8.9427 8.9478 8.9747 8.9761 9.4899 9.5067 k = 0.3576 0.5619 0.2397 ( 3410 PWs) bands (ev): -8.6653 -8.6640 -8.3443 -8.3410 -7.0446 -7.0427 -6.6196 -6.6062 -2.2256 -2.2117 -1.3133 -1.3017 0.8252 0.8399 1.1519 1.1933 1.8495 1.8824 2.5375 2.5436 2.5669 2.5825 3.2137 3.2201 3.6615 3.6659 4.4797 4.4880 4.5604 4.5757 5.3335 5.3454 8.1975 8.2101 8.9939 8.9984 9.0655 9.0670 9.5945 9.6119 k = 0.3497 0.5726 0.2530 ( 3406 PWs) bands (ev): -8.6772 -8.6759 -8.3127 -8.3093 -7.0664 -7.0641 -6.6145 -6.6005 -2.2631 -2.2491 -1.2694 -1.2571 0.7894 0.8040 1.1482 1.1910 1.8417 1.8743 2.4849 2.4903 2.5932 2.6095 3.1719 3.1788 3.6841 3.6892 4.4301 4.4395 4.6010 4.6167 5.3516 5.3635 8.2387 8.2522 9.0451 9.0486 9.1538 9.1556 9.7004 9.7183 k = 0.3418 0.5833 0.2663 ( 3406 PWs) bands (ev): -8.6911 -8.6899 -8.2797 -8.2761 -7.0858 -7.0832 -6.6094 -6.5948 -2.3026 -2.2887 -1.2273 -1.2144 0.7537 0.7682 1.1463 1.1905 1.8382 1.8705 2.4333 2.4379 2.6197 2.6369 3.1301 3.1376 3.7085 3.7145 4.3803 4.3908 4.6387 4.6547 5.3679 5.3796 8.2813 8.2959 9.0962 9.0987 9.2382 9.2404 9.8072 9.8255 k = 0.3339 0.5941 0.2796 ( 3408 PWs) bands (ev): -8.7072 -8.7061 -8.2453 -8.2415 -7.1026 -7.0997 -6.6042 -6.5891 -2.3442 -2.3303 -1.1873 -1.1739 0.7182 0.7327 1.1465 1.1918 1.8390 1.8712 2.3828 2.3867 2.6461 2.6645 3.0889 3.0969 3.7348 3.7417 4.3310 4.3426 4.6730 4.6893 5.3820 5.3936 8.3252 8.3407 9.1472 9.1485 9.3174 9.3202 9.9143 9.9329 k = 0.3260 0.6048 0.2930 ( 3396 PWs) bands (ev): -8.7255 -8.7245 -8.2095 -8.2055 -7.1165 -7.1133 -6.5989 -6.5833 -2.3877 -2.3739 -1.1496 -1.1357 0.6830 0.6976 1.1489 1.1950 1.8441 1.8761 2.3337 2.3368 2.6722 2.6919 3.0488 3.0573 3.7627 3.7707 4.2826 4.2955 4.7035 4.7200 5.3936 5.4050 8.3697 8.3863 9.1980 9.1981 9.3901 9.3935 10.0213 10.0401 k = 0.3181 0.6155 0.3063 ( 3396 PWs) bands (ev): -8.7460 -8.7451 -8.1723 -8.1681 -7.1276 -7.1240 -6.5937 -6.5776 -2.4329 -2.4194 -1.1145 -1.1001 0.6483 0.6629 1.1533 1.2001 1.8531 1.8850 2.2858 2.2881 2.6979 2.7190 3.0104 3.0196 3.7922 3.8015 4.2356 4.2499 4.7300 4.7467 5.4024 5.4136 8.4148 8.4324 9.2474 9.2487 9.4550 9.4591 10.1277 10.1465 k = 0.3181 0.6155 0.3063 ( 3396 PWs) bands (ev): -8.7460 -8.7451 -8.1723 -8.1681 -7.1276 -7.1240 -6.5937 -6.5776 -2.4329 -2.4194 -1.1145 -1.1001 0.6483 0.6629 1.1533 1.2001 1.8531 1.8850 2.2858 2.2881 2.6979 2.7190 3.0104 3.0196 3.7922 3.8015 4.2356 4.2499 4.7300 4.7467 5.4024 5.4136 8.4148 8.4324 9.2474 9.2487 9.4550 9.4591 10.1277 10.1465 k = 0.3014 0.6106 0.3123 ( 3398 PWs) bands (ev): -8.7579 -8.7570 -8.1530 -8.1488 -7.1307 -7.1269 -6.5916 -6.5753 -2.4565 -2.4431 -1.0972 -1.0827 0.6317 0.6464 1.1541 1.2009 1.8606 1.8923 2.2667 2.2688 2.7070 2.7291 2.9928 3.0026 3.8054 3.8155 4.2170 4.2322 4.7393 4.7560 5.4056 5.4165 8.4379 8.4561 9.2708 9.2730 9.4774 9.4829 10.1808 10.1995 k = 0.2846 0.6058 0.3184 ( 3398 PWs) bands (ev): -8.7730 -8.7722 -8.1306 -8.1264 -7.1313 -7.1270 -6.5902 -6.5736 -2.4849 -2.4717 -1.0763 -1.0617 0.6136 0.6280 1.1514 1.1976 1.8729 1.9040 2.2523 2.2545 2.7110 2.7349 2.9737 2.9851 3.8176 3.8290 4.2034 4.2197 4.7451 4.7614 5.4079 5.4183 8.4663 8.4851 9.2965 9.2999 9.4911 9.4990 10.2431 10.2612 k = 0.2679 0.6009 0.3244 ( 3399 PWs) bands (ev): -8.7903 -8.7895 -8.1065 -8.1023 -7.1292 -7.1243 -6.5895 -6.5727 -2.5173 -2.5044 -1.0525 -1.0378 0.5940 0.6081 1.1454 1.1907 1.8890 1.9194 2.2426 2.2450 2.7103 2.7364 2.9539 2.9676 3.8293 3.8423 4.1946 4.2123 4.7475 4.7632 5.4085 5.4183 8.4998 8.5194 9.3246 9.3288 9.4984 9.5093 10.3126 10.3298 k = 0.2511 0.5961 0.3304 ( 3400 PWs) bands (ev): -8.8089 -8.8081 -8.0819 -8.0777 -7.1242 -7.1185 -6.5896 -6.5725 -2.5528 -2.5403 -1.0263 -1.0116 0.5734 0.5871 1.1367 1.1805 1.9079 1.9374 2.2376 2.2404 2.7051 2.7338 2.9339 2.9500 3.8407 3.8555 4.1904 4.2096 4.7468 4.7616 5.4068 5.4158 8.5382 8.5586 9.3546 9.3591 9.5011 9.5160 10.3875 10.4036 k = 0.2344 0.5912 0.3365 ( 3396 PWs) bands (ev): -8.8279 -8.8271 -8.0577 -8.0535 -7.1162 -7.1097 -6.5907 -6.5734 -2.5905 -2.5784 -0.9982 -0.9835 0.5521 0.5652 1.1255 1.1676 1.9287 1.9572 2.2369 2.2404 2.6963 2.7273 2.9141 2.9325 3.8523 3.8690 4.1907 4.2114 4.7430 4.7569 5.4021 5.4103 8.5812 8.6025 9.3851 9.3898 9.5013 9.5223 10.4661 10.4809 k = 0.2177 0.5864 0.3425 ( 3392 PWs) bands (ev): -8.8468 -8.8461 -8.0345 -8.0305 -7.1052 -7.0979 -6.5928 -6.5752 -2.6295 -2.6179 -0.9688 -0.9543 0.5305 0.5429 1.1123 1.1525 1.9505 1.9779 2.2405 2.2447 2.6846 2.7176 2.8947 2.9149 3.8643 3.8829 4.1952 4.2174 4.7365 4.7494 5.3940 5.4013 8.6286 8.6508 9.4120 9.4199 9.5020 9.5317 10.5472 10.5605 k = 0.2009 0.5815 0.3485 ( 3395 PWs) bands (ev): -8.8653 -8.8646 -8.0130 -8.0092 -7.0913 -7.0831 -6.5960 -6.5782 -2.6691 -2.6580 -0.9387 -0.9245 0.5088 0.5206 1.0975 1.1355 1.9726 1.9986 2.2479 2.2529 2.6709 2.7053 2.8756 2.8967 3.8772 3.8975 4.2035 4.2272 4.7275 4.7395 5.3821 5.3885 8.6799 8.7030 9.4308 9.4446 9.5091 9.5486 10.6299 10.6414 k = 0.1842 0.5766 0.3546 ( 3397 PWs) bands (ev): -8.8830 -8.8824 -7.9935 -7.9898 -7.0747 -7.0656 -6.6004 -6.5824 -2.7084 -2.6979 -0.9084 -0.8946 0.4875 0.4986 1.0816 1.1172 1.9942 2.0189 2.2589 2.2648 2.6562 2.6914 2.8563 2.8778 3.8913 3.9132 4.2152 4.2403 4.7163 4.7274 5.3663 5.3718 8.7346 8.7585 9.4402 9.4555 9.5305 9.5746 10.7131 10.7227 k = 0.1674 0.5718 0.3606 ( 3393 PWs) bands (ev): -8.8997 -8.8991 -7.9761 -7.9726 -7.0556 -7.0457 -6.6060 -6.5879 -2.7468 -2.7370 -0.8785 -0.8651 0.4669 0.4773 1.0649 1.0980 2.0150 2.0381 2.2731 2.2798 2.6411 2.6765 2.8367 2.8580 3.9068 3.9300 4.2298 4.2561 4.7033 4.7137 5.3467 5.3513 8.7923 8.8169 9.4424 9.4553 9.5631 9.6072 10.7960 10.8031 k = 0.1507 0.5669 0.3666 ( 3399 PWs) bands (ev): -8.9152 -8.9146 -7.9608 -7.9576 -7.0344 -7.0237 -6.6129 -6.5948 -2.7836 -2.7745 -0.8493 -0.8365 0.4474 0.4570 1.0479 1.0784 2.0346 2.0560 2.2900 2.2975 2.6262 2.6614 2.8164 2.8372 3.9240 3.9481 4.2467 4.2740 4.6890 4.6987 5.3236 5.3274 8.8521 8.8773 9.4406 9.4508 9.5993 9.6425 10.8770 10.8813 k = 0.1339 0.5621 0.3727 ( 3400 PWs) bands (ev): -8.9293 -8.9288 -7.9478 -7.9448 -7.0115 -7.0001 -6.6211 -6.6031 -2.8182 -2.8099 -0.8214 -0.8094 0.4293 0.4380 1.0311 1.0587 2.0527 2.0722 2.3092 2.3175 2.6118 2.6466 2.7954 2.8153 3.9428 3.9673 4.2651 4.2932 4.6739 4.6832 5.2977 5.3006 8.9132 8.9388 9.4366 9.4448 9.6357 9.6778 10.9539 10.9556 k = 0.1172 0.5572 0.3787 ( 3406 PWs) bands (ev): -8.9419 -8.9414 -7.9367 -7.9341 -6.9875 -6.9755 -6.6305 -6.6127 -2.8500 -2.8426 -0.7952 -0.7842 0.4129 0.4207 1.0148 1.0395 2.0692 2.0867 2.3303 2.3395 2.5982 2.6323 2.7737 2.7927 3.9631 3.9875 4.2841 4.3127 4.6588 4.6676 5.2696 5.2718 8.9745 9.0003 9.4313 9.4382 9.6703 9.7109 11.0208 11.0253 k = 0.1005 0.5524 0.3847 ( 3402 PWs) bands (ev): -8.9530 -8.9526 -7.9275 -7.9252 -6.9628 -6.9505 -6.6410 -6.6237 -2.8785 -2.8720 -0.7712 -0.7614 0.3983 0.4051 0.9997 1.0212 2.0839 2.0991 2.3530 2.3629 2.5854 2.6187 2.7517 2.7695 3.9843 4.0081 4.3027 4.3313 4.6444 4.6530 5.2404 5.2419 9.0349 9.0604 9.4252 9.4314 9.7018 9.7403 11.0751 11.0838 k = 0.0837 0.5475 0.3908 ( 3402 PWs) bands (ev): -8.9624 -8.9621 -7.9201 -7.9182 -6.9383 -6.9259 -6.6524 -6.6358 -2.9034 -2.8979 -0.7499 -0.7413 0.3858 0.3916 0.9861 1.0043 2.0967 2.1096 2.3767 2.3876 2.5732 2.6056 2.7299 2.7464 4.0060 4.0284 4.3200 4.3477 4.6319 4.6402 5.2113 5.2123 9.0929 9.1176 9.4184 9.4244 9.7293 9.7646 11.1138 11.1251 k = 0.0670 0.5426 0.3968 ( 3401 PWs) bands (ev): -8.9703 -8.9700 -7.9142 -7.9127 -6.9147 -6.9027 -6.6640 -6.6487 -2.9241 -2.9197 -0.7316 -0.7245 0.3755 0.3803 0.9746 0.9893 2.1075 2.1180 2.4009 2.4129 2.5615 2.5926 2.7092 2.7242 4.0272 4.0473 4.3349 4.3605 4.6222 4.6299 5.1838 5.1843 9.1468 9.1701 9.4109 9.4171 9.7522 9.7831 11.1368 11.1477 k = 0.0502 0.5378 0.4029 ( 3401 PWs) bands (ev): -8.9764 -8.9762 -7.9098 -7.9086 -6.8929 -6.8820 -6.6752 -6.6618 -2.9405 -2.9371 -0.7168 -0.7113 0.3675 0.3712 0.9656 0.9767 2.1164 2.1243 2.4251 2.4382 2.5498 2.5790 2.6910 2.7038 4.0467 4.0634 4.3470 4.3687 4.6160 4.6225 5.1596 5.1598 9.1949 9.2158 9.4029 9.4094 9.7705 9.7955 11.1484 11.1569 k = 0.0335 0.5329 0.4089 ( 3399 PWs) bands (ev): -8.9807 -8.9806 -7.9067 -7.9059 -6.8742 -6.8657 -6.6844 -6.6741 -2.9522 -2.9499 -0.7056 -0.7019 0.3620 0.3645 0.9594 0.9669 2.1231 2.1284 2.4483 2.4623 2.5381 2.5639 2.6772 2.6868 4.0633 4.0754 4.3562 4.3721 4.6131 4.6179 5.1405 5.1406 9.2351 9.2518 9.3948 9.4012 9.7844 9.8022 11.1537 11.1592 k = 0.0167 0.5281 0.4149 ( 3401 PWs) bands (ev): -8.9833 -8.9833 -7.9047 -7.9043 -6.8605 -6.8556 -6.6899 -6.6841 -2.9590 -2.9579 -0.6984 -0.6965 0.3589 0.3602 0.9563 0.9601 2.1277 2.1304 2.4691 2.4811 2.5289 2.5473 2.6693 2.6745 4.0754 4.0818 4.3631 4.3715 4.6127 4.6152 5.1282 5.1282 9.2646 9.2745 9.3886 9.3931 9.7945 9.8037 11.1561 11.1588 k = 0.0000 0.5232 0.4210 ( 3398 PWs) bands (ev): -8.9842 -8.9842 -7.9040 -7.9040 -6.8538 -6.8538 -6.6898 -6.6898 -2.9609 -2.9609 -0.6954 -0.6954 0.3583 0.3583 0.9565 0.9565 2.1301 2.1301 2.4836 2.4836 2.5321 2.5321 2.6684 2.6684 4.0818 4.0818 4.3682 4.3682 4.6136 4.6136 5.1239 5.1239 9.2791 9.2791 9.3878 9.3878 9.8009 9.8009 11.1576 11.1576 k = 0.0000 0.5232 0.4210 ( 3398 PWs) bands (ev): -8.9842 -8.9842 -7.9040 -7.9040 -6.8538 -6.8538 -6.6898 -6.6898 -2.9609 -2.9609 -0.6954 -0.6954 0.3583 0.3583 0.9565 0.9565 2.1301 2.1301 2.4836 2.4836 2.5321 2.5321 2.6684 2.6684 4.0818 4.0818 4.3682 4.3682 4.6136 4.6136 5.1239 5.1239 9.2791 9.2791 9.3878 9.3878 9.8009 9.8009 11.1576 11.1576 k = 0.0078 0.5126 0.4341 ( 3400 PWs) bands (ev): -8.9834 -8.9834 -7.9040 -7.9039 -6.8548 -6.8542 -6.6903 -6.6900 -2.9608 -2.9605 -0.7012 -0.6992 0.3577 0.3617 0.9573 0.9576 2.1253 2.1315 2.4780 2.4914 2.5080 2.5178 2.6812 2.7016 4.0833 4.0836 4.3672 4.3707 4.6147 4.6152 5.1236 5.1241 9.2772 9.2782 9.3842 9.3855 9.8015 9.8038 11.1524 11.1557 k = 0.0156 0.5021 0.4473 ( 3402 PWs) bands (ev): -8.9811 -8.9810 -7.9040 -7.9039 -6.8572 -6.8560 -6.6913 -6.6907 -2.9602 -2.9595 -0.7163 -0.7126 0.3597 0.3676 0.9601 0.9607 2.1181 2.1297 2.4428 2.4654 2.5045 2.5151 2.7249 2.7534 4.0881 4.0887 4.3677 4.3745 4.6186 4.6197 5.1232 5.1241 9.2728 9.2746 9.3746 9.3772 9.8054 9.8099 11.1405 11.1470 k = 0.0234 0.4915 0.4604 ( 3402 PWs) bands (ev): -8.9772 -8.9770 -7.9041 -7.9040 -6.8609 -6.8592 -6.6929 -6.6920 -2.9591 -2.9580 -0.7402 -0.7348 0.3639 0.3754 0.9644 0.9654 2.1097 2.1256 2.3900 2.4111 2.5232 2.5403 2.7766 2.8093 4.0961 4.0970 4.3696 4.3797 4.6253 4.6268 5.1227 5.1241 9.2658 9.2685 9.3595 9.3634 9.8127 9.8193 11.1225 11.1317 k = 0.0312 0.4809 0.4736 ( 3398 PWs) bands (ev): -8.9717 -8.9715 -7.9043 -7.9041 -6.8659 -6.8636 -6.6952 -6.6939 -2.9573 -2.9559 -0.7720 -0.7653 0.3695 0.3842 0.9701 0.9714 2.1018 2.1206 2.3356 2.3549 2.5510 2.5726 2.8293 2.8651 4.1072 4.1084 4.3731 4.3864 4.6346 4.6368 5.1220 5.1239 9.2567 9.2600 9.3393 9.3445 9.8233 9.8319 11.0989 11.1106 k = 0.0391 0.4703 0.4867 ( 3400 PWs) bands (ev): -8.9647 -8.9644 -7.9046 -7.9043 -6.8722 -6.8693 -6.6980 -6.6965 -2.9548 -2.9532 -0.8107 -0.8028 0.3755 0.3932 0.9764 0.9782 2.0955 2.1163 2.2827 2.3003 2.5853 2.6101 2.8807 2.9193 4.1213 4.1227 4.3781 4.3944 4.6467 4.6493 5.1212 5.1236 9.2455 9.2495 9.3145 9.3213 9.8369 9.8473 11.0707 11.0845 k = 0.0469 0.4597 0.4999 ( 3402 PWs) bands (ev): -8.9561 -8.9558 -7.9051 -7.9048 -6.8795 -6.8761 -6.7014 -6.6996 -2.9517 -2.9497 -0.8551 -0.8465 0.3811 0.4013 0.9827 0.9850 2.0918 2.1137 2.2332 2.2488 2.6245 2.6516 2.9297 2.9708 4.1381 4.1397 4.3848 4.4040 4.6613 4.6645 5.1202 5.1231 9.2326 9.2372 9.2861 9.2944 9.8536 9.8656 11.0385 11.0541 k = 0.0547 0.4491 0.5130 ( 3404 PWs) bands (ev): -8.9460 -8.9456 -7.9058 -7.9055 -6.8879 -6.8840 -6.7054 -6.7033 -2.9477 -2.9455 -0.9045 -0.8953 0.3855 0.4079 0.9882 0.9911 2.0913 2.1132 2.1886 2.2019 2.6675 2.6961 2.9756 3.0190 4.1575 4.1593 4.3933 4.4150 4.6783 4.6821 5.1190 5.1225 9.2178 9.2233 9.2548 9.2651 9.8731 9.8867 11.0032 11.0203 k = 0.0625 0.4386 0.5262 ( 3408 PWs) bands (ev): -8.9344 -8.9340 -7.9069 -7.9066 -6.8972 -6.8927 -6.7100 -6.7075 -2.9428 -2.9403 -0.9578 -0.9482 0.3882 0.4123 0.9918 0.9953 2.0942 2.1133 2.1525 2.1611 2.7133 2.7429 3.0179 3.0634 4.1791 4.1811 4.4035 4.4275 4.6977 4.7019 5.1178 5.1218 9.2006 9.2074 9.2222 9.2350 9.8953 9.9103 10.9652 10.9838 k = 0.0703 0.4280 0.5394 ( 3404 PWs) bands (ev): -8.9213 -8.9208 -7.9085 -7.9081 -6.9072 -6.9022 -6.7152 -6.7124 -2.9368 -2.9342 -1.0143 -1.0045 0.3886 0.4143 0.9925 0.9967 2.0995 2.1029 2.1287 2.1372 2.7613 2.7913 3.0563 3.1035 4.2028 4.2049 4.4154 4.4415 4.7191 4.7239 5.1163 5.1210 9.1789 9.1822 9.1967 9.2073 9.9202 9.9365 10.9253 10.9451 k = 0.0781 0.4174 0.5525 ( 3400 PWs) bands (ev): -8.9067 -8.9062 -7.9107 -7.9103 -6.9177 -6.9123 -6.7209 -6.7179 -2.9298 -2.9269 -1.0732 -1.0634 0.3867 0.4136 0.9893 0.9943 2.0826 2.0944 2.1185 2.1435 2.8106 2.8408 3.0905 3.1392 4.2283 4.2304 4.4292 4.4570 4.7425 4.7477 5.1147 5.1200 9.1475 9.1505 9.1794 9.1851 9.9476 9.9651 10.8839 10.9048 k = 0.0859 0.4068 0.5657 ( 3396 PWs) bands (ev): -8.8907 -8.8901 -7.9137 -7.9132 -6.9286 -6.9227 -6.7273 -6.7240 -2.9215 -2.9185 -1.1340 -1.1243 0.3825 0.4102 0.9813 0.9872 2.0674 2.0795 2.1307 2.1571 2.8608 2.8907 3.1204 3.1702 4.2553 4.2575 4.4447 4.4740 4.7674 4.7730 5.1128 5.1189 9.1117 9.1181 9.1629 9.1666 9.9774 9.9962 10.8416 10.8635 k = 0.0938 0.3962 0.5788 ( 3402 PWs) bands (ev): -8.8733 -8.8727 -7.9175 -7.9170 -6.9396 -6.9334 -6.7342 -6.7307 -2.9119 -2.9089 -1.1962 -1.1866 0.3760 0.4045 0.9681 0.9747 2.0607 2.0718 2.1484 2.1747 2.9111 2.9404 3.1459 3.1965 4.2837 4.2859 4.4620 4.4923 4.7936 4.7996 5.1108 5.1176 9.0763 9.0847 9.1464 9.1495 10.0097 10.0296 10.7988 10.8217 k = 0.1016 0.3856 0.5920 ( 3402 PWs) bands (ev): -8.8545 -8.8538 -7.9223 -7.9218 -6.9506 -6.9440 -6.7417 -6.7379 -2.9009 -2.8978 -1.2594 -1.2500 0.3676 0.3966 0.9493 0.9568 2.0631 2.0733 2.1696 2.1957 2.9610 2.9894 3.1670 3.2181 4.3133 4.3154 4.4808 4.5120 4.8207 4.8269 5.1086 5.1162 9.0419 9.0517 9.1300 9.1331 10.0444 10.0654 10.7560 10.7798 k = 0.1094 0.3750 0.6051 ( 3406 PWs) bands (ev): -8.8344 -8.8337 -7.9284 -7.9278 -6.9613 -6.9543 -6.7498 -6.7457 -2.8884 -2.8853 -1.3231 -1.3140 0.3576 0.3870 0.9253 0.9336 2.0745 2.0837 2.1936 2.2195 3.0097 3.0368 3.1839 3.2350 4.3439 4.3459 4.5012 4.5330 4.8483 4.8546 5.1062 5.1146 9.0091 9.0201 9.1136 9.1171 10.0812 10.1034 10.7137 10.7383 k = 0.1172 0.3645 0.6183 ( 3406 PWs) bands (ev): -8.8129 -8.8122 -7.9357 -7.9352 -6.9716 -6.9642 -6.7584 -6.7541 -2.8744 -2.8712 -1.3872 -1.3784 0.3465 0.3761 0.8964 0.9056 2.0942 2.1025 2.2200 2.2456 3.0565 3.0819 3.1969 3.2476 4.3755 4.3773 4.5230 4.5551 4.8759 4.8823 5.1036 5.1129 8.9783 8.9902 9.0975 9.1013 10.1203 10.1436 10.6723 10.6976 k = 0.1250 0.3539 0.6314 ( 3406 PWs) bands (ev): -8.7902 -8.7894 -7.9446 -7.9440 -6.9810 -6.9734 -6.7676 -6.7630 -2.8586 -2.8555 -1.4512 -1.4427 0.3346 0.3643 0.8636 0.8736 2.1213 2.1287 2.2485 2.2737 3.1007 3.1238 3.2064 3.2562 4.4080 4.4095 4.5459 4.5782 4.9031 4.9095 5.1007 5.1109 8.9498 8.9626 9.0815 9.0859 10.1613 10.1856 10.6323 10.6582 k = 0.1328 0.3433 0.6446 ( 3402 PWs) bands (ev): -8.7663 -8.7655 -7.9550 -7.9545 -6.9896 -6.9817 -6.7773 -6.7725 -2.8412 -2.8381 -1.5150 -1.5069 0.3225 0.3522 0.8276 0.8384 2.1548 2.1613 2.2788 2.3035 3.1414 3.1607 3.2139 3.2611 4.4414 4.4425 4.5700 4.6022 4.9295 4.9358 5.0975 5.1086 8.9238 8.9374 9.0656 9.0706 10.2039 10.2293 10.5941 10.6205 k = 0.1406 0.3327 0.6578 ( 3394 PWs) bands (ev): -8.7412 -8.7404 -7.9672 -7.9667 -6.9971 -6.9890 -6.7874 -6.7824 -2.8219 -2.8190 -1.5784 -1.5707 0.3104 0.3401 0.7893 0.8009 2.1936 2.1991 2.3104 2.3345 3.1774 3.1879 3.2235 3.2632 4.4758 4.4763 4.5949 4.6269 4.9544 4.9606 5.0940 5.1061 8.9007 8.9148 9.0499 9.0554 10.2479 10.2741 10.5582 10.5849 k = 0.1484 0.3221 0.6709 ( 3396 PWs) bands (ev): -8.7151 -8.7142 -7.9812 -7.9807 -7.0032 -6.9950 -6.7980 -6.7928 -2.8009 -2.7981 -1.6412 -1.6340 0.2989 0.3284 0.7496 0.7620 2.2364 2.2408 2.3433 2.3666 3.1980 3.2070 3.2425 3.2641 4.5110 4.5111 4.6205 4.6523 4.9776 4.9836 5.0901 5.1032 8.8803 8.8951 9.0343 9.0405 10.2926 10.3193 10.5251 10.5518 k = 0.1562 0.3115 0.6841 ( 3398 PWs) bands (ev): -8.6879 -8.6870 -7.9970 -7.9966 -7.0080 -6.9996 -6.8091 -6.8036 -2.7780 -2.7753 -1.7033 -1.6965 0.2883 0.3176 0.7091 0.7222 2.2822 2.2853 2.3772 2.3994 3.1972 3.2258 3.2646 3.2680 4.5465 4.5473 4.6467 4.6781 4.9985 5.0043 5.0857 5.0998 8.8629 8.8781 9.0188 9.0256 10.3371 10.3634 10.4956 10.5218 k = 0.1641 0.3010 0.6972 ( 3396 PWs) bands (ev): -8.6597 -8.6588 -8.0147 -8.0144 -7.0113 -7.0028 -6.8205 -6.8149 -2.7532 -2.7507 -1.7646 -1.7582 0.2790 0.3080 0.6685 0.6824 2.3300 2.3314 2.4122 2.4328 3.1918 3.2296 3.2788 3.2832 4.5829 4.5844 4.6732 4.7041 5.0168 5.0223 5.0808 5.0960 8.8485 8.8640 9.0033 9.0108 10.3801 10.4032 10.4722 10.4954 k = 0.1719 0.2904 0.7104 ( 3404 PWs) bands (ev): -8.6307 -8.6298 -8.0343 -8.0341 -7.0131 -7.0045 -6.8323 -6.8265 -2.7265 -2.7242 -1.8249 -1.8189 0.2711 0.2999 0.6283 0.6430 2.3776 2.3787 2.4483 2.4666 3.1840 3.2241 3.2914 3.2967 4.6199 4.6222 4.6998 4.7302 5.0319 5.0372 5.0753 5.0917 8.8369 8.8527 8.9880 8.9961 10.4184 10.4234 10.4687 10.4744 k = 0.1797 0.2798 0.7235 ( 3398 PWs) bands (ev): -8.6008 -8.5999 -8.0558 -8.0556 -7.0133 -7.0046 -6.8443 -6.8384 -2.6978 -2.6959 -1.8841 -1.8786 0.2651 0.2935 0.5890 0.6044 2.4227 2.4270 2.4856 2.5008 3.1746 3.2147 3.3006 3.3045 4.6575 4.6606 4.7264 4.7563 5.0435 5.0485 5.0695 5.0870 8.8282 8.8442 8.9727 8.9815 10.4138 10.4374 10.4720 10.4933 k = 0.1875 0.2692 0.7367 ( 3402 PWs) bands (ev): -8.5702 -8.5693 -8.0789 -8.0788 -7.0120 -7.0032 -6.8566 -6.8505 -2.6673 -2.6656 -1.9421 -1.9371 0.2611 0.2891 0.5510 0.5672 2.4650 2.4737 2.5243 2.5353 3.1644 3.2036 3.3049 3.3066 4.6953 4.6991 4.7527 4.7820 5.0502 5.0556 5.0642 5.0821 8.8221 8.8381 8.9575 8.9670 10.4004 10.4287 10.4946 10.5179 k = 0.1953 0.2586 0.7498 ( 3400 PWs) bands (ev): -8.5389 -8.5380 -8.1038 -8.1037 -7.0092 -7.0004 -6.8690 -6.8628 -2.6349 -2.6335 -1.9989 -1.9944 0.2592 0.2869 0.5147 0.5315 2.5038 2.5174 2.5638 2.5700 3.1544 3.1920 3.3031 3.3040 4.7328 4.7373 4.7787 4.8074 5.0487 5.0577 5.0626 5.0777 8.8186 8.8345 8.9425 8.9528 10.3898 10.4183 10.5141 10.5338 k = 0.2031 0.2480 0.7630 ( 3410 PWs) bands (ev): -8.5072 -8.5063 -8.1302 -8.1301 -7.0049 -6.9961 -6.8815 -6.8752 -2.6006 -2.5995 -2.0545 -2.0503 0.2598 0.2871 0.4802 0.4977 2.5389 2.5569 2.6026 2.6046 3.1456 3.1811 3.2945 3.2983 4.7697 4.7747 4.8040 4.8321 5.0412 5.0544 5.0622 5.0740 8.8174 8.8332 8.9278 8.9389 10.3833 10.4113 10.5246 10.5392 k = 0.2109 0.2375 0.7761 ( 3406 PWs) bands (ev): -8.4749 -8.4741 -8.1580 -8.1578 -6.9994 -6.9905 -6.8940 -6.8876 -2.5644 -2.5637 -2.1086 -2.1049 0.2628 0.2897 0.4480 0.4660 2.5705 2.5915 2.6380 2.6386 3.1391 3.1718 3.2812 3.2882 4.8052 4.8106 4.8286 4.8562 5.0318 5.0474 5.0592 5.0694 8.8185 8.8339 8.9134 8.9254 10.3811 10.4084 10.5255 10.5346 k = 0.2188 0.2269 0.7893 ( 3402 PWs) bands (ev): -8.4424 -8.4416 -8.1870 -8.1866 -6.9927 -6.9837 -6.9063 -6.9000 -2.5263 -2.5260 -2.1613 -2.1581 0.2683 0.2950 0.4181 0.4366 2.5984 2.6212 2.6681 2.6697 3.1362 3.1653 3.2640 3.2748 4.8380 4.8440 4.8525 4.8794 5.0215 5.0383 5.0527 5.0625 8.8216 8.8365 8.8995 8.9126 10.3832 10.4097 10.5182 10.5222 k = 0.2266 0.2163 0.8025 ( 3392 PWs) bands (ev): -8.4097 -8.4089 -8.2170 -8.2166 -6.9850 -6.9758 -6.9184 -6.9121 -2.4865 -2.4865 -2.2125 -2.2097 0.2763 0.3029 0.3909 0.4097 2.6221 2.6459 2.6928 2.6944 3.1382 3.1624 3.2440 3.2592 4.8663 4.8734 4.8761 4.9019 5.0112 5.0282 5.0430 5.0530 8.8266 8.8406 8.8863 8.9005 10.3894 10.4151 10.5048 10.5051 k = 0.2344 0.2057 0.8156 ( 3390 PWs) bands (ev): -8.3769 -8.3762 -8.2479 -8.2474 -6.9765 -6.9669 -6.9299 -6.9241 -2.4453 -2.4449 -2.2620 -2.2597 0.2866 0.3134 0.3668 0.3854 2.6407 2.6649 2.7106 2.7116 3.1456 3.1634 3.2224 3.2433 4.8882 4.8969 4.8985 4.9233 5.0026 5.0180 5.0306 5.0417 8.8331 8.8459 8.8738 8.8895 10.3990 10.4242 10.4853 10.4887 k = 0.2422 0.1951 0.8288 ( 3378 PWs) bands (ev): -8.3442 -8.3435 -8.2794 -8.2788 -6.9680 -6.9572 -6.9403 -6.9356 -2.4026 -2.4019 -2.3098 -2.3077 0.2981 0.3264 0.3470 0.3642 2.6529 2.6773 2.7211 2.7214 3.1581 3.1669 3.2010 3.2303 4.9042 4.9124 4.9138 4.9411 4.9991 5.0096 5.0168 5.0311 8.8410 8.8515 8.8623 8.8805 10.4103 10.4365 10.4675 10.4713 k = 0.2500 0.1845 0.8419 ( 3372 PWs) bands (ev): -8.3136 -8.3136 -8.3097 -8.3084 -6.9630 -6.9475 -6.9458 -6.9458 -2.3654 -2.3654 -2.3486 -2.3459 0.3050 0.3373 0.3373 0.3505 2.6571 2.6816 2.7245 2.7245 3.1690 3.1690 3.1869 3.2248 4.9115 4.9180 4.9180 4.9488 5.0031 5.0059 5.0059 5.0263 8.8477 8.8545 8.8545 8.8765 10.4167 10.4472 10.4588 10.4588 k = 0.2500 0.1845 0.8419 ( 3372 PWs) bands (ev): -8.3136 -8.3136 -8.3097 -8.3084 -6.9630 -6.9475 -6.9458 -6.9458 -2.3654 -2.3654 -2.3486 -2.3459 0.3050 0.3373 0.3373 0.3505 2.6571 2.6816 2.7245 2.7245 3.1690 3.1690 3.1869 3.2248 4.9115 4.9180 4.9180 4.9488 5.0031 5.0059 5.0059 5.0263 8.8477 8.8545 8.8545 8.8765 10.4167 10.4472 10.4588 10.4588 k = 0.2619 0.1933 0.8310 ( 3378 PWs) bands (ev): -8.3300 -8.3294 -8.2934 -8.2927 -6.9649 -6.9530 -6.9434 -6.9405 -2.3844 -2.3840 -2.3295 -2.3276 0.3043 0.3340 0.3427 0.3579 2.6493 2.6728 2.7107 2.7197 3.1681 3.1692 3.2041 3.2331 4.9062 4.9077 4.9196 4.9413 5.0055 5.0098 5.0179 5.0312 8.8422 8.8504 8.8576 8.8764 10.4151 10.4429 10.4637 10.4644 k = 0.2738 0.2021 0.8201 ( 3392 PWs) bands (ev): -8.3468 -8.3462 -8.2770 -8.2765 -6.9688 -6.9587 -6.9386 -6.9344 -2.4085 -2.4082 -2.3052 -2.3033 0.3048 0.3324 0.3557 0.3723 2.6258 2.6440 2.6862 2.6991 3.1661 3.1694 3.2445 3.2597 4.8914 4.8926 4.9142 4.9267 5.0150 5.0269 5.0346 5.0433 8.8300 8.8397 8.8609 8.8765 10.4125 10.4380 10.4740 10.4753 k = 0.2857 0.2109 0.8092 ( 3395 PWs) bands (ev): -8.3622 -8.3615 -8.2624 -8.2620 -6.9731 -6.9639 -6.9331 -6.9287 -2.4311 -2.4310 -2.2820 -2.2800 0.3087 0.3353 0.3735 0.3905 2.5865 2.5959 2.6591 2.6705 3.1659 3.1712 3.2932 3.2990 4.8724 4.8748 4.9054 4.9117 5.0295 5.0448 5.0555 5.0603 8.8133 8.8236 8.8630 8.8762 10.4112 10.4358 10.4871 10.4878 k = 0.2976 0.2197 0.7982 ( 3394 PWs) bands (ev): -8.3760 -8.3752 -8.2496 -8.2493 -6.9772 -6.9687 -6.9276 -6.9233 -2.4517 -2.4513 -2.2602 -2.2580 0.3168 0.3429 0.3952 0.4119 2.5343 2.5364 2.6277 2.6376 3.1692 3.1748 3.3428 3.3432 4.8527 4.8557 4.8951 4.8975 5.0449 5.0604 5.0809 5.0813 8.7932 8.8035 8.8637 8.8750 10.4123 10.4366 10.5011 10.5014 k = 0.3095 0.2285 0.7873 ( 3394 PWs) bands (ev): -8.3882 -8.3874 -8.2387 -8.2386 -6.9809 -6.9728 -6.9226 -6.9185 -2.4697 -2.4688 -2.2400 -2.2376 0.3291 0.3548 0.4203 0.4365 2.4711 2.4738 2.5911 2.6007 3.1756 3.1810 3.3858 3.3905 4.8332 4.8365 4.8841 4.8842 5.0594 5.0743 5.1058 5.1088 8.7704 8.7804 8.8632 8.8730 10.4163 10.4408 10.5146 10.5161 k = 0.3214 0.2373 0.7764 ( 3390 PWs) bands (ev): -8.3988 -8.3980 -8.2297 -8.2297 -6.9842 -6.9765 -6.9182 -6.9145 -2.4845 -2.4832 -2.2215 -2.2188 0.3451 0.3707 0.4485 0.4639 2.4030 2.4088 2.5497 2.5597 3.1845 3.1896 3.4250 3.4328 4.8145 4.8178 4.8712 4.8730 5.0725 5.0868 5.1329 5.1382 8.7461 8.7556 8.8616 8.8701 10.4234 10.4482 10.5276 10.5302 k = 0.3333 0.2460 0.7655 ( 3400 PWs) bands (ev): -8.4078 -8.4069 -8.2228 -8.2227 -6.9869 -6.9795 -6.9147 -6.9114 -2.4957 -2.4939 -2.2048 -2.2018 0.3648 0.3902 0.4794 0.4937 2.3339 2.3415 2.5045 2.5151 3.1950 3.2000 3.4587 3.4690 4.7967 4.8000 4.8587 4.8617 5.0842 5.0979 5.1615 5.1683 8.7216 8.7305 8.8592 8.8665 10.4337 10.4590 10.5396 10.5432 k = 0.3452 0.2548 0.7545 ( 3392 PWs) bands (ev): -8.4150 -8.4141 -8.2178 -8.2175 -6.9891 -6.9820 -6.9120 -6.9093 -2.5030 -2.5008 -2.1899 -2.1866 0.3875 0.4130 0.5127 0.5258 2.2652 2.2738 2.4564 2.4678 3.2066 3.2116 3.4861 3.4982 4.7799 4.7831 4.8463 4.8502 5.0946 5.1078 5.1905 5.1983 8.6980 8.7062 8.8562 8.8624 10.4471 10.4730 10.5500 10.5548 k = 0.3571 0.2636 0.7436 ( 3396 PWs) bands (ev): -8.4206 -8.4195 -8.2149 -8.2144 -6.9908 -6.9840 -6.9105 -6.9083 -2.5060 -2.5033 -2.1769 -2.1732 0.4130 0.4385 0.5478 0.5594 2.1979 2.2069 2.4063 2.4186 3.2187 3.2238 3.5067 3.5203 4.7642 4.7671 4.8340 4.8386 5.1038 5.1164 5.2189 5.2271 8.6767 8.6842 8.8527 8.8580 10.4634 10.4903 10.5583 10.5646 k = 0.3690 0.2724 0.7327 ( 3401 PWs) bands (ev): -8.4244 -8.4233 -8.2140 -8.2133 -6.9919 -6.9853 -6.9100 -6.9084 -2.5045 -2.5014 -2.1659 -2.1618 0.4407 0.4663 0.5843 0.5942 2.1332 2.1420 2.3551 2.3682 3.2307 3.2363 3.5205 3.5353 4.7496 4.7522 4.8217 4.8267 5.1120 5.1240 5.2452 5.2536 8.6588 8.6655 8.8489 8.8534 10.4822 10.5105 10.5644 10.5729 k = 0.3810 0.2812 0.7218 ( 3404 PWs) bands (ev): -8.4264 -8.4252 -8.2151 -8.2143 -6.9924 -6.9860 -6.9107 -6.9097 -2.4984 -2.4948 -2.1568 -2.1523 0.4702 0.4960 0.6215 0.6292 2.0720 2.0802 2.3035 2.3174 3.2424 3.2485 3.5277 3.5433 4.7361 4.7384 4.8092 4.8145 5.1192 5.1305 5.2683 5.2766 8.6454 8.6513 8.8450 8.8488 10.5023 10.5332 10.5683 10.5804 k = 0.3929 0.2900 0.7109 ( 3404 PWs) bands (ev): -8.4267 -8.4254 -8.2183 -8.2173 -6.9923 -6.9861 -6.9125 -6.9121 -2.4874 -2.4833 -2.1497 -2.1449 0.5011 0.5271 0.6584 0.6637 2.0155 2.0225 2.2523 2.2669 3.2534 3.2601 3.5284 3.5448 4.7237 4.7256 4.7965 4.8020 5.1256 5.1362 5.2870 5.2950 8.6375 8.6427 8.8411 8.8443 10.5215 10.5562 10.5716 10.5891 k = 0.4048 0.2988 0.6999 ( 3404 PWs) bands (ev): -8.4251 -8.4237 -8.2236 -8.2225 -6.9916 -6.9857 -6.9155 -6.9153 -2.4715 -2.4669 -2.1447 -2.1394 0.5329 0.5591 0.6941 0.6966 1.9650 1.9703 2.2021 2.2173 3.2634 3.2710 3.5231 3.5400 4.7125 4.7139 4.7835 4.7891 5.1314 5.1412 5.3003 5.3078 8.6358 8.6402 8.8373 8.8400 10.5360 10.5646 10.5882 10.6022 k = 0.4167 0.3076 0.6890 ( 3407 PWs) bands (ev): -8.4217 -8.4203 -8.2311 -8.2298 -6.9904 -6.9846 -6.9199 -6.9191 -2.4508 -2.4457 -2.1418 -2.1361 0.5651 0.5915 0.7266 0.7274 1.9218 1.9249 2.1533 2.1692 3.2724 3.2809 3.5120 3.5292 4.7024 4.7034 4.7701 4.7758 5.1367 5.1457 5.3073 5.3141 8.6407 8.6442 8.8338 8.8361 10.5426 10.5617 10.6130 10.6212 k = 0.4286 0.3163 0.6781 ( 3402 PWs) bands (ev): -8.4165 -8.4150 -8.2408 -8.2393 -6.9885 -6.9829 -6.9251 -6.9237 -2.4252 -2.4197 -2.1410 -2.1348 0.5972 0.6238 0.7524 0.7568 1.8873 1.8876 2.1067 2.1231 3.2802 3.2896 3.4957 3.5130 4.6934 4.6939 4.7565 4.7620 5.1418 5.1499 5.3076 5.3135 8.6521 8.6550 8.8306 8.8325 10.5426 10.5558 10.6345 10.6420 k = 0.4405 0.3251 0.6672 ( 3402 PWs) bands (ev): -8.4094 -8.4078 -8.2527 -8.2511 -6.9860 -6.9806 -6.9309 -6.9289 -2.3950 -2.3889 -2.1423 -2.1357 0.6288 0.6556 0.7727 0.7812 1.8600 1.8628 2.0626 2.0795 3.2868 3.2972 3.4744 3.4917 4.6852 4.6853 4.7427 4.7478 5.1469 5.1539 5.3009 5.3059 8.6700 8.6721 8.8278 8.8295 10.5381 10.5474 10.6461 10.6556 k = 0.4524 0.3339 0.6562 ( 3397 PWs) bands (ev): -8.4005 -8.3988 -8.2668 -8.2651 -6.9830 -6.9778 -6.9371 -6.9346 -2.3603 -2.3537 -2.1457 -2.1388 0.6594 0.6863 0.7865 0.7991 1.8433 1.8494 2.0216 2.0388 3.2921 3.3034 3.4485 3.4657 4.6775 4.6778 4.7287 4.7334 5.1519 5.1580 5.2875 5.2913 8.6934 8.6948 8.8254 8.8269 10.5302 10.5365 10.6418 10.6516 k = 0.4643 0.3427 0.6453 ( 3395 PWs) bands (ev): -8.3897 -8.3879 -8.2832 -8.2814 -6.9794 -6.9745 -6.9435 -6.9405 -2.3213 -2.3143 -2.1514 -2.1440 0.6887 0.7155 0.7933 0.8097 1.8382 1.8477 1.9839 2.0014 3.2960 3.3083 3.4186 3.4353 4.6699 4.6704 4.7148 4.7188 5.1572 5.1622 5.2678 5.2705 8.7214 8.7221 8.8236 8.8250 10.5194 10.5232 10.6206 10.6276 k = 0.4762 0.3515 0.6344 ( 3401 PWs) bands (ev): -8.3771 -8.3752 -8.3019 -8.3000 -6.9753 -6.9709 -6.9496 -6.9463 -2.2784 -2.2709 -2.1593 -2.1515 0.7163 0.7423 0.7932 0.8127 1.8450 1.8576 1.9500 1.9677 3.2986 3.3114 3.3851 3.4011 4.6619 4.6624 4.7015 4.7045 5.1626 5.1665 5.2430 5.2444 8.7524 8.7525 8.8224 8.8237 10.5055 10.5070 10.5871 10.5904 k = 0.4881 0.3603 0.6235 ( 3406 PWs) bands (ev): -8.3626 -8.3606 -8.3229 -8.3209 -6.9711 -6.9676 -6.9545 -6.9517 -2.2319 -2.2240 -2.1693 -2.1613 0.7416 0.7635 0.7900 0.8088 1.8632 1.8781 1.9207 1.9379 3.2992 3.3112 3.3502 3.3638 4.6526 4.6529 4.6892 4.6907 5.1677 5.1703 5.2149 5.2149 8.7836 8.7841 8.8226 8.8237 10.4868 10.4871 10.5466 10.5470 k = 0.5000 0.3691 0.6126 ( 3400 PWs) bands (ev): -8.3470 -8.3470 -8.3433 -8.3433 -6.9675 -6.9675 -6.9553 -6.9553 -2.1830 -2.1830 -2.1725 -2.1725 0.7635 0.7635 0.7999 0.7999 1.8901 1.8901 1.9138 1.9138 3.2949 3.2949 3.3269 3.3269 4.6412 4.6412 4.6778 4.6778 5.1668 5.1668 5.1906 5.1906 8.8091 8.8091 8.8296 8.8296 10.4588 10.4588 10.5058 10.5058 k = 0.5000 0.3691 0.6126 ( 3400 PWs) bands (ev): -8.3470 -8.3470 -8.3433 -8.3433 -6.9675 -6.9675 -6.9553 -6.9553 -2.1830 -2.1830 -2.1725 -2.1725 0.7635 0.7635 0.7999 0.7999 1.8901 1.8901 1.9138 1.9138 3.2949 3.2949 3.3269 3.3269 4.6412 4.6412 4.6778 4.6778 5.1668 5.1668 5.1906 5.1906 8.8091 8.8091 8.8296 8.8296 10.4588 10.4588 10.5058 10.5058 k = 0.5000 0.3691 0.5940 ( 3404 PWs) bands (ev): -8.3534 -8.3534 -8.3494 -8.3494 -6.9671 -6.9671 -6.9548 -6.9548 -2.1507 -2.1507 -2.1395 -2.1395 0.7699 0.7699 0.8073 0.8073 1.8986 1.8986 1.9237 1.9237 3.2588 3.2588 3.2912 3.2912 4.6188 4.6188 4.6567 4.6567 5.1438 5.1438 5.1685 5.1685 8.8336 8.8336 8.8542 8.8542 10.3940 10.3940 10.4393 10.4393 k = 0.5000 0.3691 0.5754 ( 3404 PWs) bands (ev): -8.3604 -8.3604 -8.3563 -8.3563 -6.9658 -6.9658 -6.9535 -6.9535 -2.1179 -2.1179 -2.1060 -2.1060 0.7768 0.7768 0.8152 0.8152 1.9076 1.9076 1.9341 1.9341 3.2237 3.2237 3.2563 3.2563 4.5948 4.5949 4.6339 4.6339 5.1217 5.1217 5.1470 5.1470 8.8539 8.8540 8.8744 8.8744 10.3230 10.3230 10.3669 10.3669 k = 0.5000 0.3691 0.5569 ( 3400 PWs) bands (ev): -8.3680 -8.3680 -8.3638 -8.3638 -6.9637 -6.9637 -6.9513 -6.9513 -2.0850 -2.0850 -2.0725 -2.0725 0.7843 0.7843 0.8237 0.8237 1.9172 1.9172 1.9451 1.9451 3.1900 3.1900 3.2228 3.2228 4.5695 4.5695 4.6094 4.6094 5.1008 5.1008 5.1265 5.1265 8.8690 8.8690 8.8894 8.8894 10.2482 10.2482 10.2904 10.2904 k = 0.5000 0.3691 0.5383 ( 3406 PWs) bands (ev): -8.3763 -8.3763 -8.3720 -8.3720 -6.9605 -6.9605 -6.9481 -6.9481 -2.0526 -2.0526 -2.0395 -2.0395 0.7925 0.7925 0.8329 0.8329 1.9272 1.9272 1.9565 1.9565 3.1583 3.1583 3.1912 3.1912 4.5428 4.5428 4.5833 4.5833 5.0813 5.0813 5.1072 5.1072 8.8780 8.8780 8.8983 8.8983 10.1709 10.1709 10.2114 10.2114 k = 0.5000 0.3691 0.5197 ( 3414 PWs) bands (ev): -8.3852 -8.3852 -8.3808 -8.3808 -6.9562 -6.9562 -6.9439 -6.9439 -2.0209 -2.0209 -2.0072 -2.0072 0.8015 0.8015 0.8427 0.8427 1.9376 1.9376 1.9684 1.9684 3.1291 3.1291 3.1618 3.1618 4.5150 4.5150 4.5557 4.5557 5.0634 5.0634 5.0892 5.0892 8.8801 8.8801 8.9003 8.9004 10.0923 10.0923 10.1310 10.1310 k = 0.5000 0.3691 0.5012 ( 3414 PWs) bands (ev): -8.3947 -8.3947 -8.3903 -8.3903 -6.9509 -6.9509 -6.9386 -6.9386 -1.9904 -1.9904 -1.9762 -1.9762 0.8115 0.8115 0.8533 0.8533 1.9485 1.9485 1.9808 1.9808 3.1026 3.1026 3.1352 3.1352 4.4860 4.4860 4.5267 4.5267 5.0472 5.0472 5.0727 5.0727 8.8749 8.8749 8.8950 8.8950 10.0131 10.0131 10.0499 10.0499 k = 0.5000 0.3691 0.4826 ( 3416 PWs) bands (ev): -8.4048 -8.4048 -8.4003 -8.4003 -6.9444 -6.9444 -6.9322 -6.9322 -1.9615 -1.9615 -1.9469 -1.9469 0.8224 0.8224 0.8647 0.8647 1.9599 1.9599 1.9936 1.9936 3.0792 3.0792 3.1116 3.1116 4.4560 4.4560 4.4965 4.4965 5.0327 5.0327 5.0578 5.0578 8.8621 8.8621 8.8821 8.8821 9.9339 9.9339 9.9687 9.9687 k = 0.5000 0.3691 0.4641 ( 3416 PWs) bands (ev): -8.4154 -8.4153 -8.4109 -8.4109 -6.9368 -6.9368 -6.9248 -6.9248 -1.9345 -1.9345 -1.9195 -1.9195 0.8345 0.8345 0.8771 0.8771 1.9717 1.9717 2.0067 2.0067 3.0592 3.0592 3.0913 3.0913 4.4252 4.4252 4.4653 4.4653 5.0201 5.0201 5.0445 5.0445 8.8417 8.8417 8.8615 8.8615 9.8549 9.8549 9.8876 9.8876 k = 0.5000 0.3691 0.4455 ( 3412 PWs) bands (ev): -8.4264 -8.4264 -8.4219 -8.4219 -6.9282 -6.9282 -6.9163 -6.9163 -1.9098 -1.9098 -1.8945 -1.8945 0.8479 0.8479 0.8906 0.8906 1.9840 1.9840 2.0202 2.0202 3.0428 3.0428 3.0745 3.0745 4.3936 4.3936 4.4331 4.4331 5.0094 5.0094 5.0329 5.0329 8.8139 8.8139 8.8336 8.8336 9.7762 9.7762 9.8069 9.8069 k = 0.5000 0.3691 0.4269 ( 3412 PWs) bands (ev): -8.4377 -8.4377 -8.4333 -8.4333 -6.9185 -6.9185 -6.9068 -6.9068 -1.8877 -1.8877 -1.8722 -1.8722 0.8626 0.8626 0.9052 0.9052 1.9967 1.9967 2.0340 2.0340 3.0299 3.0299 3.0613 3.0613 4.3615 4.3615 4.4002 4.4002 5.0005 5.0005 5.0230 5.0230 8.7794 8.7794 8.7988 8.7988 9.6978 9.6978 9.7265 9.7265 k = 0.5000 0.3691 0.4084 ( 3416 PWs) bands (ev): -8.4494 -8.4494 -8.4451 -8.4451 -6.9078 -6.9078 -6.8963 -6.8963 -1.8684 -1.8684 -1.8528 -1.8528 0.8788 0.8788 0.9211 0.9211 2.0099 2.0099 2.0482 2.0482 3.0209 3.0209 3.0519 3.0519 4.3290 4.3290 4.3667 4.3667 4.9933 4.9933 5.0148 5.0148 8.7389 8.7389 8.7580 8.7580 9.6198 9.6198 9.6465 9.6465 k = 0.5000 0.3691 0.3898 ( 3410 PWs) bands (ev): -8.4613 -8.4613 -8.4571 -8.4571 -6.8962 -6.8962 -6.8849 -6.8849 -1.8521 -1.8521 -1.8364 -1.8364 0.8965 0.8965 0.9382 0.9382 2.0235 2.0235 2.0625 2.0625 3.0155 3.0155 3.0462 3.0462 4.2961 4.2961 4.3327 4.3327 4.9879 4.9879 5.0083 5.0083 8.6932 8.6932 8.7120 8.7120 9.5420 9.5420 9.5668 9.5668 k = 0.5000 0.3691 0.3712 ( 3418 PWs) bands (ev): -8.4734 -8.4734 -8.4693 -8.4693 -6.8837 -6.8837 -6.8728 -6.8728 -1.8388 -1.8388 -1.8232 -1.8232 0.9157 0.9157 0.9566 0.9566 2.0374 2.0374 2.0771 2.0771 3.0139 3.0139 3.0443 3.0443 4.2629 4.2629 4.2984 4.2984 4.9842 4.9842 5.0034 5.0034 8.6436 8.6436 8.6618 8.6618 9.4642 9.4643 9.4873 9.4873 k = 0.5000 0.3691 0.3527 ( 3426 PWs) bands (ev): -8.4855 -8.4855 -8.4815 -8.4815 -6.8706 -6.8706 -6.8600 -6.8600 -1.8286 -1.8286 -1.8132 -1.8132 0.9364 0.9364 0.9763 0.9763 2.0517 2.0517 2.0918 2.0918 3.0159 3.0159 3.0461 3.0461 4.2296 4.2296 4.2638 4.2638 4.9821 4.9821 5.0001 5.0001 8.5909 8.5909 8.6087 8.6087 9.3867 9.3867 9.4080 9.4080 k = 0.5000 0.3691 0.3341 ( 3428 PWs) bands (ev): -8.4976 -8.4976 -8.4938 -8.4937 -6.8569 -6.8569 -6.8466 -6.8466 -1.8214 -1.8214 -1.8063 -1.8063 0.9584 0.9584 0.9971 0.9971 2.0663 2.0663 2.1065 2.1065 3.0214 3.0214 3.0516 3.0516 4.1961 4.1961 4.2291 4.2291 4.9815 4.9815 4.9983 4.9983 8.5363 8.5363 8.5534 8.5534 9.3093 9.3093 9.3289 9.3289 k = 0.5000 0.3691 0.3156 ( 3426 PWs) bands (ev): -8.5095 -8.5095 -8.5059 -8.5059 -6.8427 -6.8427 -6.8328 -6.8328 -1.8172 -1.8172 -1.8025 -1.8025 0.9817 0.9817 1.0189 1.0189 2.0811 2.0811 2.1212 2.1212 3.0304 3.0304 3.0606 3.0606 4.1627 4.1627 4.1942 4.1942 4.9823 4.9823 4.9979 4.9979 8.4807 8.4807 8.4972 8.4972 9.2322 9.2322 9.2503 9.2503 k = 0.5000 0.3691 0.2970 ( 3426 PWs) bands (ev): -8.5213 -8.5213 -8.5178 -8.5178 -6.8282 -6.8282 -6.8188 -6.8188 -1.8157 -1.8157 -1.8015 -1.8015 1.0060 1.0060 1.0417 1.0417 2.0960 2.0960 2.1358 2.1358 3.0427 3.0427 3.0729 3.0729 4.1291 4.1291 4.1593 4.1593 4.9844 4.9844 4.9989 4.9989 8.4251 8.4251 8.4408 8.4408 9.1557 9.1557 9.1723 9.1723 k = 0.5000 0.3691 0.2784 ( 3426 PWs) bands (ev): -8.5328 -8.5328 -8.5295 -8.5295 -6.8136 -6.8136 -6.8045 -6.8045 -1.8168 -1.8168 -1.8031 -1.8031 1.0312 1.0312 1.0650 1.0650 2.1109 2.1109 2.1501 2.1501 3.0582 3.0582 3.0885 3.0885 4.0956 4.0956 4.1244 4.1244 4.9877 4.9877 5.0011 5.0011 8.3702 8.3702 8.3851 8.3851 9.0800 9.0800 9.0953 9.0953 k = 0.5000 0.3691 0.2599 ( 3430 PWs) bands (ev): -8.5439 -8.5439 -8.5408 -8.5408 -6.7989 -6.7989 -6.7903 -6.7903 -1.8200 -1.8200 -1.8070 -1.8070 1.0568 1.0568 1.0887 1.0887 2.1257 2.1257 2.1641 2.1641 3.0767 3.0767 3.1072 3.1072 4.0620 4.0620 4.0894 4.0894 4.9920 4.9920 5.0043 5.0043 8.3169 8.3169 8.3309 8.3309 9.0055 9.0055 9.0195 9.0195 k = 0.5000 0.3691 0.2413 ( 3418 PWs) bands (ev): -8.5546 -8.5546 -8.5517 -8.5517 -6.7843 -6.7843 -6.7762 -6.7762 -1.8252 -1.8252 -1.8129 -1.8129 1.0826 1.0826 1.1124 1.1124 2.1403 2.1403 2.1776 2.1776 3.0980 3.0980 3.1287 3.1287 4.0284 4.0284 4.0544 4.0544 4.9972 4.9973 5.0085 5.0085 8.2657 8.2658 8.2788 8.2788 8.9325 8.9325 8.9453 8.9453 k = 0.5000 0.3691 0.2227 ( 3422 PWs) bands (ev): -8.5648 -8.5648 -8.5621 -8.5621 -6.7700 -6.7700 -6.7624 -6.7624 -1.8319 -1.8319 -1.8204 -1.8204 1.1082 1.1082 1.1360 1.1360 2.1546 2.1546 2.1904 2.1904 3.1220 3.1220 3.1528 3.1528 3.9947 3.9947 4.0194 4.0194 5.0032 5.0032 5.0135 5.0135 8.2173 8.2173 8.2294 8.2294 8.8616 8.8616 8.8732 8.8732 k = 0.5000 0.3691 0.2042 ( 3422 PWs) bands (ev): -8.5744 -8.5744 -8.5719 -8.5719 -6.7561 -6.7561 -6.7490 -6.7490 -1.8398 -1.8398 -1.8291 -1.8291 1.1334 1.1334 1.1589 1.1589 2.1684 2.1684 2.2026 2.2026 3.1485 3.1485 3.1794 3.1794 3.9609 3.9609 3.9844 3.9844 5.0097 5.0097 5.0190 5.0190 8.1722 8.1722 8.1833 8.1833 8.7930 8.7930 8.8036 8.8036 k = 0.5000 0.3691 0.1856 ( 3422 PWs) bands (ev): -8.5834 -8.5834 -8.5811 -8.5811 -6.7428 -6.7428 -6.7363 -6.7363 -1.8485 -1.8485 -1.8386 -1.8386 1.1577 1.1577 1.1810 1.1810 2.1816 2.1816 2.2138 2.2138 3.1772 3.1772 3.2080 3.2080 3.9269 3.9269 3.9493 3.9493 5.0166 5.0166 5.0250 5.0250 8.1307 8.1307 8.1408 8.1408 8.7275 8.7275 8.7370 8.7370 k = 0.5000 0.3691 0.1671 ( 3428 PWs) bands (ev): -8.5917 -8.5917 -8.5896 -8.5896 -6.7302 -6.7302 -6.7243 -6.7243 -1.8576 -1.8576 -1.8486 -1.8486 1.1809 1.1809 1.2019 1.2019 2.1942 2.1942 2.2241 2.2241 3.2079 3.2079 3.2386 3.2386 3.8926 3.8926 3.9141 3.9141 5.0237 5.0237 5.0312 5.0312 8.0931 8.0931 8.1022 8.1022 8.6654 8.6654 8.6739 8.6739 k = 0.5000 0.3691 0.1485 ( 3436 PWs) bands (ev): -8.5992 -8.5992 -8.5974 -8.5974 -6.7185 -6.7184 -6.7131 -6.7131 -1.8668 -1.8668 -1.8587 -1.8587 1.2026 1.2026 1.2214 1.2214 2.2059 2.2059 2.2334 2.2334 3.2403 3.2403 3.2707 3.2707 3.8582 3.8582 3.8788 3.8788 5.0307 5.0307 5.0374 5.0374 8.0598 8.0598 8.0679 8.0679 8.6073 8.6073 8.6149 8.6149 k = 0.5000 0.3691 0.1299 ( 3424 PWs) bands (ev): -8.6059 -8.6059 -8.6043 -8.6043 -6.7077 -6.7077 -6.7030 -6.7030 -1.8757 -1.8757 -1.8686 -1.8686 1.2226 1.2226 1.2390 1.2390 2.2168 2.2168 2.2415 2.2415 3.2742 3.2742 3.3041 3.3041 3.8234 3.8234 3.8435 3.8435 5.0375 5.0375 5.0434 5.0434 8.0309 8.0309 8.0379 8.0379 8.5538 8.5538 8.5606 8.5606 k = 0.5000 0.3691 0.1114 ( 3420 PWs) bands (ev): -8.6119 -8.6119 -8.6105 -8.6105 -6.6981 -6.6981 -6.6940 -6.6940 -1.8840 -1.8840 -1.8779 -1.8779 1.2406 1.2406 1.2547 1.2547 2.2267 2.2267 2.2483 2.2483 3.3092 3.3092 3.3384 3.3384 3.7885 3.7885 3.8083 3.8083 5.0440 5.0440 5.0490 5.0490 8.0063 8.0063 8.0124 8.0124 8.5056 8.5056 8.5115 8.5115 k = 0.5000 0.3691 0.0928 ( 3416 PWs) bands (ev): -8.6169 -8.6169 -8.6157 -8.6157 -6.6897 -6.6897 -6.6863 -6.6863 -1.8914 -1.8914 -1.8863 -1.8863 1.2564 1.2564 1.2681 1.2681 2.2355 2.2355 2.2539 2.2539 3.3449 3.3449 3.3731 3.3731 3.7536 3.7536 3.7731 3.7731 5.0499 5.0499 5.0541 5.0541 7.9862 7.9862 7.9912 7.9912 8.4633 8.4633 8.4683 8.4683 k = 0.5000 0.3691 0.0742 ( 3416 PWs) bands (ev): -8.6211 -8.6210 -8.6201 -8.6201 -6.6826 -6.6826 -6.6799 -6.6799 -1.8978 -1.8978 -1.8937 -1.8937 1.2698 1.2698 1.2791 1.2791 2.2432 2.2432 2.2582 2.2582 3.3809 3.3809 3.4076 3.4076 3.7190 3.7190 3.7383 3.7383 5.0550 5.0550 5.0584 5.0584 7.9703 7.9703 7.9743 7.9743 8.4275 8.4275 8.4316 8.4316 k = 0.5000 0.3691 0.0557 ( 3412 PWs) bands (ev): -8.6243 -8.6243 -8.6236 -8.6236 -6.6769 -6.6769 -6.6749 -6.6749 -1.9028 -1.9028 -1.8997 -1.8997 1.2806 1.2806 1.2876 1.2876 2.2497 2.2497 2.2611 2.2611 3.4163 3.4163 3.4409 3.4409 3.6856 3.6856 3.7043 3.7043 5.0592 5.0592 5.0618 5.0618 7.9584 7.9584 7.9615 7.9615 8.3990 8.3990 8.4021 8.4021 k = 0.5000 0.3691 0.0371 ( 3410 PWs) bands (ev): -8.6266 -8.6266 -8.6261 -8.6261 -6.6727 -6.6727 -6.6713 -6.6713 -1.9064 -1.9064 -1.9043 -1.9043 1.2887 1.2887 1.2934 1.2934 2.2549 2.2549 2.2626 2.2626 3.4498 3.4498 3.4708 3.4708 3.6555 3.6555 3.6722 3.6722 5.0625 5.0625 5.0642 5.0642 7.9503 7.9503 7.9524 7.9524 8.3782 8.3782 8.3804 8.3804 k = 0.5000 0.3691 0.0186 ( 3410 PWs) bands (ev): -8.6279 -8.6279 -8.6277 -8.6277 -6.6701 -6.6701 -6.6694 -6.6694 -1.9084 -1.9084 -1.9073 -1.9073 1.2941 1.2941 1.2965 1.2965 2.2589 2.2589 2.2627 2.2627 3.4786 3.4786 3.4921 3.4921 3.6335 3.6336 3.6450 3.6450 5.0646 5.0647 5.0655 5.0655 7.9458 7.9458 7.9469 7.9469 8.3658 8.3658 8.3669 8.3669 k = 0.5000 0.3691-0.0000 ( 3414 PWs) bands (ev): -8.6283 -8.6283 -8.6282 -8.6282 -6.6689 -6.6689 -6.6689 -6.6689 -1.9087 -1.9087 -1.9087 -1.9087 1.2967 1.2967 1.2967 1.2967 2.2615 2.2615 2.2615 2.2615 3.4956 3.4956 3.4956 3.4956 3.6292 3.6292 3.6292 3.6292 5.0657 5.0657 5.0657 5.0657 7.9447 7.9447 7.9447 7.9447 8.3620 8.3620 8.3620 8.3620 k = 0.0000 0.0000 0.8419 ( 3374 PWs) bands (ev): -8.3133 -8.3133 -8.3124 -8.3124 -6.9512 -6.9512 -6.9401 -6.9401 -2.4148 -2.4148 -2.4108 -2.4108 0.7252 0.7252 0.7532 0.7532 1.8357 1.8357 1.8506 1.8506 3.5938 3.5938 3.6182 3.6182 4.7794 4.7794 4.8005 4.8005 5.3692 5.3692 5.3819 5.3819 8.5302 8.5302 8.5513 8.5513 10.4947 10.4947 10.5565 10.5565 k = 0.0147 0.0109 0.8419 ( 3382 PWs) bands (ev): -8.3135 -8.3131 -8.3126 -8.3122 -6.9519 -6.9505 -6.9404 -6.9400 -2.4151 -2.4136 -2.4111 -2.4095 0.7184 0.7221 0.7469 0.7496 1.8427 1.8430 1.8554 1.8602 3.5915 3.5923 3.6161 3.6165 4.7793 4.7805 4.8007 4.8012 5.3654 5.3677 5.3793 5.3794 8.5327 8.5330 8.5534 8.5545 10.4928 10.4965 10.5556 10.5568 k = 0.0294 0.0217 0.8419 ( 3390 PWs) bands (ev): -8.3136 -8.3129 -8.3128 -8.3119 -6.9527 -6.9500 -6.9407 -6.9400 -2.4145 -2.4114 -2.4106 -2.4073 0.7022 0.7095 0.7310 0.7362 1.8636 1.8640 1.8743 1.8837 3.5853 3.5870 3.6102 3.6110 4.7801 4.7825 4.8018 4.8029 5.3566 5.3612 5.3716 5.3718 8.5405 8.5409 8.5607 8.5628 10.4908 10.4982 10.5539 10.5564 k = 0.0441 0.0326 0.8419 ( 3400 PWs) bands (ev): -8.3137 -8.3130 -8.3126 -8.3116 -6.9535 -6.9495 -6.9411 -6.9400 -2.4130 -2.4092 -2.4084 -2.4043 0.6781 0.6887 0.7071 0.7144 1.8971 1.8973 1.9060 1.9197 3.5751 3.5778 3.6006 3.6017 4.7818 4.7854 4.8039 4.8055 5.3430 5.3498 5.3592 5.3595 8.5532 8.5538 8.5729 8.5760 10.4886 10.4997 10.5514 10.5551 k = 0.0588 0.0434 0.8419 ( 3404 PWs) bands (ev): -8.3138 -8.3131 -8.3124 -8.3113 -6.9544 -6.9490 -6.9416 -6.9402 -2.4107 -2.4070 -2.4046 -2.4006 0.6477 0.6613 0.6770 0.6859 1.9411 1.9415 1.9488 1.9663 3.5611 3.5647 3.5872 3.5884 4.7845 4.7893 4.8069 4.8091 5.3250 5.3338 5.3423 5.3427 8.5704 8.5713 8.5896 8.5938 10.4860 10.5007 10.5478 10.5528 k = 0.0735 0.0543 0.8419 ( 3408 PWs) bands (ev): -8.3139 -8.3132 -8.3121 -8.3110 -6.9554 -6.9487 -6.9421 -6.9404 -2.4076 -2.4040 -2.4000 -2.3961 0.6129 0.6292 0.6425 0.6527 1.9934 1.9949 2.0005 2.0214 3.5431 3.5478 3.5700 3.5712 4.7883 4.7941 4.8110 4.8137 5.3031 5.3139 5.3216 5.3220 8.5916 8.5926 8.6102 8.6155 10.4829 10.5011 10.5432 10.5493 k = 0.0882 0.0651 0.8419 ( 3402 PWs) bands (ev): -8.3139 -8.3133 -8.3118 -8.3107 -6.9563 -6.9484 -6.9427 -6.9407 -2.4039 -2.4005 -2.3949 -2.3911 0.5756 0.5943 0.6056 0.6166 2.0524 2.0553 2.0593 2.0833 3.5211 3.5270 3.5492 3.5500 4.7931 4.8000 4.8162 4.8193 5.2779 5.2906 5.2975 5.2980 8.6161 8.6173 8.6339 8.6405 10.4791 10.5006 10.5372 10.5444 k = 0.1029 0.0760 0.8419 ( 3406 PWs) bands (ev): -8.3139 -8.3134 -8.3115 -8.3104 -6.9572 -6.9481 -6.9433 -6.9411 -2.3997 -2.3965 -2.3894 -2.3857 0.5373 0.5581 0.5677 0.5793 2.1163 2.1211 2.1234 2.1503 3.4951 3.5023 3.5247 3.5247 4.7991 4.8069 4.8225 4.8261 5.2500 5.2645 5.2707 5.2713 8.6430 8.6444 8.6601 8.6679 10.4744 10.4990 10.5298 10.5381 k = 0.1176 0.0868 0.8419 ( 3402 PWs) bands (ev): -8.3139 -8.3134 -8.3112 -8.3101 -6.9582 -6.9479 -6.9440 -6.9415 -2.3951 -2.3922 -2.3836 -2.3800 0.4993 0.5220 0.5301 0.5421 2.1836 2.1908 2.1912 2.2208 3.4653 3.4739 3.4955 3.4966 4.8062 4.8149 4.8300 4.8340 5.2203 5.2362 5.2419 5.2427 8.6715 8.6731 8.6877 8.6969 10.4688 10.4962 10.5210 10.5305 k = 0.1324 0.0977 0.8419 ( 3398 PWs) bands (ev): -8.3139 -8.3135 -8.3109 -8.3098 -6.9591 -6.9477 -6.9446 -6.9420 -2.3904 -2.3878 -2.3777 -2.3743 0.4628 0.4872 0.4940 0.5062 2.2528 2.2612 2.2629 2.2934 3.4317 3.4420 3.4623 3.4653 4.8146 4.8240 4.8386 4.8432 5.1894 5.2066 5.2119 5.2128 8.7007 8.7025 8.7160 8.7266 10.4623 10.4922 10.5111 10.5215 k = 0.1471 0.1086 0.8419 ( 3398 PWs) bands (ev): -8.3139 -8.3135 -8.3107 -8.3095 -6.9599 -6.9475 -6.9452 -6.9425 -2.3857 -2.3833 -2.3720 -2.3687 0.4286 0.4546 0.4603 0.4725 2.3225 2.3320 2.3362 2.3669 3.3947 3.4069 3.4255 3.4310 4.8244 4.8343 4.8486 4.8537 5.1579 5.1762 5.1811 5.1823 8.7295 8.7317 8.7439 8.7560 10.4550 10.4872 10.5004 10.5117 k = 0.1618 0.1194 0.8419 ( 3408 PWs) bands (ev): -8.3138 -8.3135 -8.3104 -8.3092 -6.9607 -6.9474 -6.9458 -6.9430 -2.3811 -2.3790 -2.3665 -2.3633 0.3976 0.4250 0.4296 0.4420 2.3914 2.4024 2.4095 2.4399 3.3548 3.3691 3.3854 3.3944 4.8355 4.8456 4.8598 4.8655 5.1267 5.1456 5.1503 5.1519 8.7571 8.7596 8.7704 8.7841 10.4473 10.4815 10.4893 10.5013 k = 0.1765 0.1303 0.8419 ( 3400 PWs) bands (ev): -8.3138 -8.3135 -8.3102 -8.3090 -6.9614 -6.9472 -6.9463 -6.9436 -2.3768 -2.3751 -2.3614 -2.3584 0.3704 0.3989 0.4027 0.4150 2.4577 2.4705 2.4812 2.5109 3.3130 3.3295 3.3427 3.3564 4.8479 4.8581 4.8721 4.8787 5.0963 5.1154 5.1201 5.1224 8.7825 8.7854 8.7947 8.8099 10.4396 10.4754 10.4783 10.4910 k = 0.1912 0.1411 0.8419 ( 3396 PWs) bands (ev): -8.3137 -8.3135 -8.3100 -8.3088 -6.9619 -6.9470 -6.9467 -6.9441 -2.3731 -2.3717 -2.3571 -2.3541 0.3474 0.3770 0.3799 0.3924 2.5194 2.5346 2.5498 2.5779 3.2706 3.2895 3.2987 3.3186 4.8617 4.8713 4.8854 4.8933 5.0675 5.0863 5.0911 5.0944 8.8047 8.8082 8.8158 8.8325 10.4322 10.4682 10.4695 10.4814 k = 0.2059 0.1520 0.8419 ( 3392 PWs) bands (ev): -8.3137 -8.3135 -8.3099 -8.3086 -6.9624 -6.9471 -6.9467 -6.9446 -2.3700 -2.3689 -2.3535 -2.3506 0.3291 0.3596 0.3617 0.3743 2.5740 2.5920 2.6128 2.6378 3.2301 3.2513 3.2552 3.2830 4.8767 4.8848 4.8992 4.9091 5.0413 5.0586 5.0638 5.0689 8.8229 8.8271 8.8329 8.8511 10.4259 10.4595 10.4644 10.4729 k = 0.2206 0.1628 0.8419 ( 3390 PWs) bands (ev): -8.3136 -8.3135 -8.3098 -8.3085 -6.9627 -6.9473 -6.9465 -6.9450 -2.3676 -2.3669 -2.3508 -2.3481 0.3158 0.3471 0.3485 0.3611 2.6179 2.6388 2.6667 2.6864 3.1957 3.2155 3.2184 3.2529 4.8922 4.8976 4.9118 4.9256 5.0195 5.0334 5.0392 5.0473 8.8365 8.8414 8.8454 8.8650 10.4209 10.4528 10.4606 10.4661 k = 0.2353 0.1737 0.8419 ( 3380 PWs) bands (ev): -8.3136 -8.3135 -8.3097 -8.3085 -6.9629 -6.9475 -6.9462 -6.9455 -2.3661 -2.3657 -2.3492 -2.3465 0.3077 0.3396 0.3403 0.3532 2.6469 2.6703 2.7062 2.7174 3.1733 3.1846 3.1954 3.2322 4.9071 4.9075 4.9198 4.9411 5.0060 5.0126 5.0187 5.0320 8.8449 8.8507 8.8527 8.8736 10.4177 10.4486 10.4587 10.4613 k = 0.2500 0.1845 0.8419 ( 3372 PWs) bands (ev): -8.3136 -8.3136 -8.3097 -8.3084 -6.9630 -6.9475 -6.9458 -6.9458 -2.3654 -2.3654 -2.3486 -2.3459 0.3050 0.3373 0.3373 0.3505 2.6571 2.6816 2.7245 2.7245 3.1690 3.1690 3.1869 3.2248 4.9115 4.9180 4.9180 4.9488 5.0031 5.0059 5.0059 5.0263 8.8477 8.8545 8.8545 8.8765 10.4167 10.4472 10.4588 10.4588 Writing output data file GeS2.save init_run : 0.50s CPU 0.94s WALL ( 1 calls) electrons : 264.50s CPU 267.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.18s WALL ( 1 calls) potinit : 0.03s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 264.50s CPU 267.02s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.03s WALL ( 1 calls) newd : 0.11s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 311 calls) cegterg : 248.26s CPU 250.39s WALL ( 607 calls) Called by sum_band: Called by *egterg: h_psi : 180.31s CPU 186.18s WALL ( 10325 calls) s_psi : 12.52s CPU 12.81s WALL ( 10325 calls) g_psi : 0.19s CPU 0.27s WALL ( 9407 calls) cdiaghg : 48.56s CPU 44.57s WALL ( 9718 calls) cegterg:over : 8.35s CPU 8.19s WALL ( 9407 calls) cegterg:upda : 1.77s CPU 3.67s WALL ( 9407 calls) cegterg:last : 2.11s CPU 2.82s WALL ( 1830 calls) Called by h_psi: h_psi:vloc : 166.77s CPU 169.78s WALL ( 10325 calls) h_psi:vnl : 13.49s CPU 16.20s WALL ( 10325 calls) add_vuspsi : 6.43s CPU 8.57s WALL ( 10325 calls) General routines calbec : 7.05s CPU 7.61s WALL ( 10325 calls) fft : 0.04s CPU 0.07s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 165.08s CPU 164.14s WALL ( 861412 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.02s CPU 0.09s WALL ( 622 calls) Parallel routines fft_scatter : 151.35s CPU 107.82s WALL ( 861435 calls) PWSCF : 4m42.19s CPU 5m 8.11s WALL This run was terminated on: 12:35:54 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=