Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:57: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Rb2Pd.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 109 47 13 4755 1342 200 Max 110 48 14 4759 1368 203 Sum 7873 3395 957 342453 97535 14465 bravais-lattice index = 14 lattice parameter (alat) = 14.1821 a.u. unit-cell volume = 1593.9472 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.182076 celldm(2)= 1.000000 celldm(3)= 0.626263 celldm(4)= 0.123604 celldm(5)= 0.123604 celldm(6)= 0.431843 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.431843 0.901949 0.000000 ) a(3) = ( 0.077409 0.048761 0.619545 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.478789 -0.087261 ) b(2) = ( 0.000000 1.108711 -0.087261 ) b(3) = ( 0.000000 0.000000 1.614088 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Rb 9.00 85.46780 Rb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 238 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0192308 0.0121139 -0.0033562), wk = 0.0042017 k( 3) = ( 0.0384615 0.0242277 -0.0067124), wk = 0.0042017 k( 4) = ( 0.0576923 0.0363416 -0.0100686), wk = 0.0042017 k( 5) = ( 0.0769231 0.0484555 -0.0134248), wk = 0.0042017 k( 6) = ( 0.0961538 0.0605694 -0.0167810), wk = 0.0042017 k( 7) = ( 0.1153846 0.0726832 -0.0201372), wk = 0.0042017 k( 8) = ( 0.1346154 0.0847971 -0.0234934), wk = 0.0042017 k( 9) = ( 0.1538461 0.0969110 -0.0268496), wk = 0.0042017 k( 10) = ( 0.1730769 0.1090248 -0.0302058), wk = 0.0042017 k( 11) = ( 0.1923077 0.1211387 -0.0335620), wk = 0.0042017 k( 12) = ( 0.2115385 0.1332526 -0.0369182), wk = 0.0042017 k( 13) = ( 0.2307692 0.1453664 -0.0402744), wk = 0.0042017 k( 14) = ( 0.2500000 0.1574803 -0.0436306), wk = 0.0042017 k( 15) = ( 0.2692308 0.1695942 -0.0469868), wk = 0.0042017 k( 16) = ( 0.2884615 0.1817081 -0.0503430), wk = 0.0042017 k( 17) = ( 0.3076923 0.1938219 -0.0536992), wk = 0.0042017 k( 18) = ( 0.3269231 0.2059358 -0.0570554), wk = 0.0042017 k( 19) = ( 0.3461538 0.2180497 -0.0604116), wk = 0.0042017 k( 20) = ( 0.3653846 0.2301635 -0.0637678), wk = 0.0042017 k( 21) = ( 0.3846154 0.2422774 -0.0671240), wk = 0.0042017 k( 22) = ( 0.4038462 0.2543913 -0.0704802), wk = 0.0042017 k( 23) = ( 0.4230769 0.2665051 -0.0738364), wk = 0.0042017 k( 24) = ( 0.4423077 0.2786190 -0.0771926), wk = 0.0042017 k( 25) = ( 0.4615385 0.2907329 -0.0805488), wk = 0.0042017 k( 26) = ( 0.4807692 0.3028468 -0.0839050), wk = 0.0042017 k( 27) = ( 0.5000000 0.3149606 -0.0872612), wk = 0.0042017 k( 28) = ( 0.5000000 0.3149606 -0.0872612), wk = 0.0042017 k( 29) = ( 0.5029011 0.3167881 -0.0640424), wk = 0.0042017 k( 30) = ( 0.5058021 0.3186155 -0.0408236), wk = 0.0042017 k( 31) = ( 0.5087032 0.3204429 -0.0176048), wk = 0.0042017 k( 32) = ( 0.5116042 0.3222704 0.0056140), wk = 0.0042017 k( 33) = ( 0.5145053 0.3240978 0.0288328), wk = 0.0042017 k( 34) = ( 0.5174064 0.3259253 0.0520516), wk = 0.0042017 k( 35) = ( 0.5203074 0.3277527 0.0752704), wk = 0.0042017 k( 36) = ( 0.5232085 0.3295801 0.0984892), wk = 0.0042017 k( 37) = ( 0.5261095 0.3314076 0.1217080), wk = 0.0042017 k( 38) = ( 0.5290106 0.3332350 0.1449268), wk = 0.0042017 k( 39) = ( 0.5319116 0.3350625 0.1681456), wk = 0.0042017 k( 40) = ( 0.5348127 0.3368899 0.1913644), wk = 0.0042017 k( 41) = ( 0.5377138 0.3387173 0.2145832), wk = 0.0042017 k( 42) = ( 0.5406148 0.3405448 0.2378020), wk = 0.0042017 k( 43) = ( 0.5435159 0.3423722 0.2610208), wk = 0.0042017 k( 44) = ( 0.5464169 0.3441996 0.2842396), wk = 0.0042017 k( 45) = ( 0.5493180 0.3460271 0.3074584), wk = 0.0042017 k( 46) = ( 0.5522191 0.3478545 0.3306772), wk = 0.0042017 k( 47) = ( 0.5551201 0.3496820 0.3538960), wk = 0.0042017 k( 48) = ( 0.5580212 0.3515094 0.3771149), wk = 0.0042017 k( 49) = ( 0.5609222 0.3533368 0.4003336), wk = 0.0042017 k( 50) = ( 0.5638233 0.3551643 0.4235525), wk = 0.0042017 k( 51) = ( 0.5667243 0.3569917 0.4467713), wk = 0.0042017 k( 52) = ( 0.5696254 0.3588191 0.4699901), wk = 0.0042017 k( 53) = ( 0.5725265 0.3606466 0.4932089), wk = 0.0042017 k( 54) = ( 0.5754275 0.3624740 0.5164277), wk = 0.0042017 k( 55) = ( 0.5783286 0.3643015 0.5396465), wk = 0.0042017 k( 56) = ( 0.5812296 0.3661289 0.5628653), wk = 0.0042017 k( 57) = ( 0.5841307 0.3679563 0.5860841), wk = 0.0042017 k( 58) = ( 0.5870317 0.3697838 0.6093029), wk = 0.0042017 k( 59) = ( 0.5899328 0.3716112 0.6325217), wk = 0.0042017 k( 60) = ( 0.5899328 0.3716112 0.6325217), wk = 0.0042017 k( 61) = ( 0.5749440 0.3621695 0.6470652), wk = 0.0042017 k( 62) = ( 0.5599552 0.3527277 0.6616087), wk = 0.0042017 k( 63) = ( 0.5449664 0.3432859 0.6761523), wk = 0.0042017 k( 64) = ( 0.5299776 0.3338442 0.6906958), wk = 0.0042017 k( 65) = ( 0.5149888 0.3244024 0.7052393), wk = 0.0042017 k( 66) = ( 0.5000000 0.3149606 0.7197829), wk = 0.0042017 k( 67) = ( 0.5000000 0.3149606 0.7197829), wk = 0.0042017 k( 68) = ( 0.5125766 0.2949953 0.7197829), wk = 0.0042017 k( 69) = ( 0.5251531 0.2750301 0.7197829), wk = 0.0042017 k( 70) = ( 0.5377297 0.2550648 0.7197829), wk = 0.0042017 k( 71) = ( 0.5503062 0.2350995 0.7197829), wk = 0.0042017 k( 72) = ( 0.5628828 0.2151342 0.7197829), wk = 0.0042017 k( 73) = ( 0.5754593 0.1951689 0.7197829), wk = 0.0042017 k( 74) = ( 0.5880359 0.1752037 0.7197829), wk = 0.0042017 k( 75) = ( 0.6006124 0.1552384 0.7197829), wk = 0.0042017 k( 76) = ( 0.6131890 0.1352731 0.7197829), wk = 0.0042017 k( 77) = ( 0.6257656 0.1153078 0.7197829), wk = 0.0042017 k( 78) = ( 0.6383421 0.0953425 0.7197829), wk = 0.0042017 k( 79) = ( 0.6509187 0.0753773 0.7197829), wk = 0.0042017 k( 80) = ( 0.6634952 0.0554120 0.7197829), wk = 0.0042017 k( 81) = ( 0.6760718 0.0354467 0.7197829), wk = 0.0042017 k( 82) = ( 0.6886483 0.0154814 0.7197829), wk = 0.0042017 k( 83) = ( 0.3113517 -0.4942708 0.8070441), wk = 0.0042017 k( 84) = ( 0.2988976 -0.4744999 0.8070441), wk = 0.0042017 k( 85) = ( 0.2864435 -0.4547291 0.8070441), wk = 0.0042017 k( 86) = ( 0.2739895 -0.4349583 0.8070441), wk = 0.0042017 k( 87) = ( 0.2615354 -0.4151874 0.8070441), wk = 0.0042017 k( 88) = ( 0.2490813 -0.3954166 0.8070441), wk = 0.0042017 k( 89) = ( 0.2366273 -0.3756458 0.8070441), wk = 0.0042017 k( 90) = ( 0.2241732 -0.3558750 0.8070441), wk = 0.0042017 k( 91) = ( 0.2117191 -0.3361041 0.8070441), wk = 0.0042017 k( 92) = ( 0.1992651 -0.3163333 0.8070441), wk = 0.0042017 k( 93) = ( 0.1868110 -0.2965625 0.8070441), wk = 0.0042017 k( 94) = ( 0.1743569 -0.2767916 0.8070441), wk = 0.0042017 k( 95) = ( 0.1619029 -0.2570208 0.8070441), wk = 0.0042017 k( 96) = ( 0.1494488 -0.2372500 0.8070441), wk = 0.0042017 k( 97) = ( 0.1369947 -0.2174791 0.8070441), wk = 0.0042017 k( 98) = ( 0.1245407 -0.1977083 0.8070441), wk = 0.0042017 k( 99) = ( 0.1120866 -0.1779375 0.8070441), wk = 0.0042017 k( 100) = ( 0.0996325 -0.1581666 0.8070441), wk = 0.0042017 k( 101) = ( 0.0871785 -0.1383958 0.8070441), wk = 0.0042017 k( 102) = ( 0.0747244 -0.1186250 0.8070441), wk = 0.0042017 k( 103) = ( 0.0622703 -0.0988541 0.8070441), wk = 0.0042017 k( 104) = ( 0.0498163 -0.0790833 0.8070441), wk = 0.0042017 k( 105) = ( 0.0373622 -0.0593125 0.8070441), wk = 0.0042017 k( 106) = ( 0.0249081 -0.0395417 0.8070441), wk = 0.0042017 k( 107) = ( 0.0124541 -0.0197708 0.8070441), wk = 0.0042017 k( 108) = ( 0.0000000 0.0000000 0.8070441), wk = 0.0042017 k( 109) = ( 0.0000000 0.0000000 0.8070441), wk = 0.0042017 k( 110) = ( 0.0195270 0.0123005 0.8070441), wk = 0.0042017 k( 111) = ( 0.0390540 0.0246010 0.8070441), wk = 0.0042017 k( 112) = ( 0.0585810 0.0369014 0.8070441), wk = 0.0042017 k( 113) = ( 0.0781080 0.0492019 0.8070441), wk = 0.0042017 k( 114) = ( 0.0976350 0.0615024 0.8070441), wk = 0.0042017 k( 115) = ( 0.1171621 0.0738029 0.8070441), wk = 0.0042017 k( 116) = ( 0.1366891 0.0861033 0.8070441), wk = 0.0042017 k( 117) = ( 0.1562161 0.0984038 0.8070441), wk = 0.0042017 k( 118) = ( 0.1757431 0.1107043 0.8070441), wk = 0.0042017 k( 119) = ( 0.1952701 0.1230048 0.8070441), wk = 0.0042017 k( 120) = ( 0.2147971 0.1353053 0.8070441), wk = 0.0042017 k( 121) = ( 0.2343241 0.1476057 0.8070441), wk = 0.0042017 k( 122) = ( 0.2538511 0.1599062 0.8070441), wk = 0.0042017 k( 123) = ( 0.2733781 0.1722067 0.8070441), wk = 0.0042017 k( 124) = ( 0.2929051 0.1845072 0.8070441), wk = 0.0042017 k( 125) = ( 0.3124321 0.1968076 0.8070441), wk = 0.0042017 k( 126) = ( 0.3319591 0.2091081 0.8070441), wk = 0.0042017 k( 127) = ( 0.3514862 0.2214086 0.8070441), wk = 0.0042017 k( 128) = ( 0.3710132 0.2337091 0.8070441), wk = 0.0042017 k( 129) = ( 0.3905402 0.2460096 0.8070441), wk = 0.0042017 k( 130) = ( 0.4100672 0.2583100 0.8070441), wk = 0.0042017 k( 131) = ( 0.5000000 0.3149606 -0.0872612), wk = 0.0042017 k( 132) = ( 0.5123864 0.2952972 -0.0872612), wk = 0.0042017 k( 133) = ( 0.5247728 0.2756338 -0.0872612), wk = 0.0042017 k( 134) = ( 0.5371592 0.2559704 -0.0872612), wk = 0.0042017 k( 135) = ( 0.5495456 0.2363071 -0.0872612), wk = 0.0042017 k( 136) = ( 0.5619319 0.2166437 -0.0872612), wk = 0.0042017 k( 137) = ( 0.5743183 0.1969803 -0.0872612), wk = 0.0042017 k( 138) = ( 0.5867047 0.1773169 -0.0872612), wk = 0.0042017 k( 139) = ( 0.5990911 0.1576535 -0.0872612), wk = 0.0042017 k( 140) = ( 0.6114775 0.1379901 -0.0872612), wk = 0.0042017 k( 141) = ( 0.6238639 0.1183267 -0.0872612), wk = 0.0042017 k( 142) = ( 0.6362503 0.0986633 -0.0872612), wk = 0.0042017 k( 143) = ( 0.6486367 0.0789999 -0.0872612), wk = 0.0042017 k( 144) = ( 0.3513633 -0.5577893 0.0000000), wk = 0.0042017 k( 145) = ( 0.3388146 -0.5378682 -0.0000000), wk = 0.0042017 k( 146) = ( 0.3262659 -0.5179472 0.0000000), wk = 0.0042017 k( 147) = ( 0.3137173 -0.4980261 -0.0000000), wk = 0.0042017 k( 148) = ( 0.3011686 -0.4781051 0.0000000), wk = 0.0042017 k( 149) = ( 0.2886199 -0.4581840 -0.0000000), wk = 0.0042017 k( 150) = ( 0.2760712 -0.4382630 -0.0000000), wk = 0.0042017 k( 151) = ( 0.2635225 -0.4183420 -0.0000000), wk = 0.0042017 k( 152) = ( 0.2509738 -0.3984209 -0.0000000), wk = 0.0042017 k( 153) = ( 0.2384251 -0.3784999 -0.0000000), wk = 0.0042017 k( 154) = ( 0.2258764 -0.3585788 -0.0000000), wk = 0.0042017 k( 155) = ( 0.2133277 -0.3386578 0.0000000), wk = 0.0042017 k( 156) = ( 0.2007790 -0.3187367 -0.0000000), wk = 0.0042017 k( 157) = ( 0.1882303 -0.2988157 0.0000000), wk = 0.0042017 k( 158) = ( 0.1756817 -0.2788946 0.0000000), wk = 0.0042017 k( 159) = ( 0.1631330 -0.2589736 0.0000000), wk = 0.0042017 k( 160) = ( 0.1505843 -0.2390525 0.0000000), wk = 0.0042017 k( 161) = ( 0.1380356 -0.2191315 -0.0000000), wk = 0.0042017 k( 162) = ( 0.1254869 -0.1992105 -0.0000000), wk = 0.0042017 k( 163) = ( 0.1129382 -0.1792894 -0.0000000), wk = 0.0042017 k( 164) = ( 0.1003895 -0.1593684 -0.0000000), wk = 0.0042017 k( 165) = ( 0.0878408 -0.1394473 0.0000000), wk = 0.0042017 k( 166) = ( 0.0752921 -0.1195263 0.0000000), wk = 0.0042017 k( 167) = ( 0.0627435 -0.0996052 -0.0000000), wk = 0.0042017 k( 168) = ( 0.0501948 -0.0796842 -0.0000000), wk = 0.0042017 k( 169) = ( 0.0376461 -0.0597631 0.0000000), wk = 0.0042017 k( 170) = ( 0.0250974 -0.0398421 -0.0000000), wk = 0.0042017 k( 171) = ( 0.0125487 -0.0199210 -0.0000000), wk = 0.0042017 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 174) = ( 0.0208333 -0.0099748 -0.0018179), wk = 0.0042017 k( 175) = ( 0.0416667 -0.0199496 -0.0036359), wk = 0.0042017 k( 176) = ( 0.0625000 -0.0299243 -0.0054538), wk = 0.0042017 k( 177) = ( 0.0833333 -0.0398991 -0.0072718), wk = 0.0042017 k( 178) = ( 0.1041667 -0.0498739 -0.0090897), wk = 0.0042017 k( 179) = ( 0.1250000 -0.0598487 -0.0109076), wk = 0.0042017 k( 180) = ( 0.1458333 -0.0698234 -0.0127256), wk = 0.0042017 k( 181) = ( 0.1666667 -0.0797982 -0.0145435), wk = 0.0042017 k( 182) = ( 0.1875000 -0.0897730 -0.0163615), wk = 0.0042017 k( 183) = ( 0.2083333 -0.0997478 -0.0181794), wk = 0.0042017 k( 184) = ( 0.2291667 -0.1097226 -0.0199974), wk = 0.0042017 k( 185) = ( 0.2500000 -0.1196973 -0.0218153), wk = 0.0042017 k( 186) = ( 0.2708333 -0.1296721 -0.0236332), wk = 0.0042017 k( 187) = ( 0.2916667 -0.1396469 -0.0254512), wk = 0.0042017 k( 188) = ( 0.3125000 -0.1496217 -0.0272691), wk = 0.0042017 k( 189) = ( 0.3333333 -0.1595965 -0.0290871), wk = 0.0042017 k( 190) = ( 0.3541667 -0.1695712 -0.0309050), wk = 0.0042017 k( 191) = ( 0.3750000 -0.1795460 -0.0327229), wk = 0.0042017 k( 192) = ( 0.3958333 -0.1895208 -0.0345409), wk = 0.0042017 k( 193) = ( 0.4166667 -0.1994956 -0.0363588), wk = 0.0042017 k( 194) = ( 0.4375000 -0.2094703 -0.0381768), wk = 0.0042017 k( 195) = ( 0.4583333 -0.2194451 -0.0399947), wk = 0.0042017 k( 196) = ( 0.4791667 -0.2294199 -0.0418127), wk = 0.0042017 k( 197) = ( 0.5000000 -0.2393947 -0.0436306), wk = 0.0042017 k( 198) = ( 0.5000000 -0.2393947 0.7634135), wk = 0.0042017 k( 199) = ( 0.4875000 -0.2334098 0.7443281), wk = 0.0042017 k( 200) = ( 0.4750000 -0.2274250 0.7252428), wk = 0.0042017 k( 201) = ( 0.4625000 -0.2214401 0.7061575), wk = 0.0042017 k( 202) = ( 0.4500000 -0.2154552 0.6870721), wk = 0.0042017 k( 203) = ( 0.4375000 -0.2094703 0.6679868), wk = 0.0042017 k( 204) = ( 0.4250000 -0.2034855 0.6489014), wk = 0.0042017 k( 205) = ( 0.4125000 -0.1975006 0.6298161), wk = 0.0042017 k( 206) = ( 0.4000000 -0.1915157 0.6107308), wk = 0.0042017 k( 207) = ( 0.3875000 -0.1855309 0.5916454), wk = 0.0042017 k( 208) = ( 0.3750000 -0.1795460 0.5725601), wk = 0.0042017 k( 209) = ( 0.3625000 -0.1735611 0.5534748), wk = 0.0042017 k( 210) = ( 0.3500000 -0.1675763 0.5343894), wk = 0.0042017 k( 211) = ( 0.3375000 -0.1615914 0.5153041), wk = 0.0042017 k( 212) = ( 0.3250000 -0.1556065 0.4962188), wk = 0.0042017 k( 213) = ( 0.3125000 -0.1496217 0.4771334), wk = 0.0042017 k( 214) = ( 0.3000000 -0.1436368 0.4580481), wk = 0.0042017 k( 215) = ( 0.2875000 -0.1376519 0.4389627), wk = 0.0042017 k( 216) = ( 0.2750000 -0.1316671 0.4198774), wk = 0.0042017 k( 217) = ( 0.2625000 -0.1256822 0.4007921), wk = 0.0042017 k( 218) = ( 0.2500000 -0.1196973 0.3817067), wk = 0.0042017 k( 219) = ( 0.2375000 -0.1137125 0.3626214), wk = 0.0042017 k( 220) = ( 0.2250000 -0.1077276 0.3435361), wk = 0.0042017 k( 221) = ( 0.2125000 -0.1017427 0.3244507), wk = 0.0042017 k( 222) = ( 0.2000000 -0.0957579 0.3053654), wk = 0.0042017 k( 223) = ( 0.1875000 -0.0897730 0.2862800), wk = 0.0042017 k( 224) = ( 0.1750000 -0.0837881 0.2671947), wk = 0.0042017 k( 225) = ( 0.1625000 -0.0778033 0.2481094), wk = 0.0042017 k( 226) = ( 0.1500000 -0.0718184 0.2290240), wk = 0.0042017 k( 227) = ( 0.1375000 -0.0658335 0.2099387), wk = 0.0042017 k( 228) = ( 0.1250000 -0.0598487 0.1908534), wk = 0.0042017 k( 229) = ( 0.1125000 -0.0538638 0.1717680), wk = 0.0042017 k( 230) = ( 0.1000000 -0.0478789 0.1526827), wk = 0.0042017 k( 231) = ( 0.0875000 -0.0418941 0.1335974), wk = 0.0042017 k( 232) = ( 0.0750000 -0.0359092 0.1145120), wk = 0.0042017 k( 233) = ( 0.0625000 -0.0299243 0.0954267), wk = 0.0042017 k( 234) = ( 0.0500000 -0.0239395 0.0763413), wk = 0.0042017 k( 235) = ( 0.0375000 -0.0179546 0.0572560), wk = 0.0042017 k( 236) = ( 0.0250000 -0.0119697 0.0381707), wk = 0.0042017 k( 237) = ( 0.0125000 -0.0059849 0.0190853), wk = 0.0042017 k( 238) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 2) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0042017 k( 3) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0042017 k( 4) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0042017 k( 5) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0042017 k( 6) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0042017 k( 7) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0042017 k( 8) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0042017 k( 9) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0042017 k( 10) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0042017 k( 11) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0042017 k( 12) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0042017 k( 13) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0042017 k( 14) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0042017 k( 15) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0042017 k( 16) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0042017 k( 17) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0042017 k( 18) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0042017 k( 19) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0042017 k( 20) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0042017 k( 21) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0042017 k( 22) = ( 0.4038462 0.4038462 -0.0000000), wk = 0.0042017 k( 23) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0042017 k( 24) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0042017 k( 25) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0042017 k( 26) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0042017 k( 27) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0042017 k( 28) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0042017 k( 29) = ( 0.5029011 0.5029011 0.0146988), wk = 0.0042017 k( 30) = ( 0.5058021 0.5058021 0.0293975), wk = 0.0042017 k( 31) = ( 0.5087032 0.5087032 0.0440963), wk = 0.0042017 k( 32) = ( 0.5116042 0.5116042 0.0587951), wk = 0.0042017 k( 33) = ( 0.5145053 0.5145053 0.0734938), wk = 0.0042017 k( 34) = ( 0.5174064 0.5174064 0.0881926), wk = 0.0042017 k( 35) = ( 0.5203074 0.5203074 0.1028914), wk = 0.0042017 k( 36) = ( 0.5232085 0.5232085 0.1175901), wk = 0.0042017 k( 37) = ( 0.5261095 0.5261095 0.1322889), wk = 0.0042017 k( 38) = ( 0.5290106 0.5290106 0.1469877), wk = 0.0042017 k( 39) = ( 0.5319116 0.5319116 0.1616864), wk = 0.0042017 k( 40) = ( 0.5348127 0.5348127 0.1763852), wk = 0.0042017 k( 41) = ( 0.5377138 0.5377138 0.1910839), wk = 0.0042017 k( 42) = ( 0.5406148 0.5406148 0.2057827), wk = 0.0042017 k( 43) = ( 0.5435159 0.5435159 0.2204815), wk = 0.0042017 k( 44) = ( 0.5464169 0.5464169 0.2351802), wk = 0.0042017 k( 45) = ( 0.5493180 0.5493180 0.2498790), wk = 0.0042017 k( 46) = ( 0.5522191 0.5522191 0.2645778), wk = 0.0042017 k( 47) = ( 0.5551201 0.5551201 0.2792765), wk = 0.0042017 k( 48) = ( 0.5580212 0.5580212 0.2939753), wk = 0.0042017 k( 49) = ( 0.5609222 0.5609222 0.3086741), wk = 0.0042017 k( 50) = ( 0.5638233 0.5638233 0.3233728), wk = 0.0042017 k( 51) = ( 0.5667243 0.5667243 0.3380716), wk = 0.0042017 k( 52) = ( 0.5696254 0.5696254 0.3527704), wk = 0.0042017 k( 53) = ( 0.5725265 0.5725265 0.3674691), wk = 0.0042017 k( 54) = ( 0.5754275 0.5754275 0.3821679), wk = 0.0042017 k( 55) = ( 0.5783286 0.5783286 0.3968667), wk = 0.0042017 k( 56) = ( 0.5812296 0.5812296 0.4115654), wk = 0.0042017 k( 57) = ( 0.5841307 0.5841307 0.4262642), wk = 0.0042017 k( 58) = ( 0.5870317 0.5870317 0.4409630), wk = 0.0042017 k( 59) = ( 0.5899328 0.5899328 0.4556617), wk = 0.0042017 k( 60) = ( 0.5899328 0.5899328 0.4556617), wk = 0.0042017 k( 61) = ( 0.5749440 0.5749440 0.4630514), wk = 0.0042017 k( 62) = ( 0.5599552 0.5599552 0.4704411), wk = 0.0042017 k( 63) = ( 0.5449664 0.5449664 0.4778309), wk = 0.0042017 k( 64) = ( 0.5299776 0.5299776 0.4852206), wk = 0.0042017 k( 65) = ( 0.5149888 0.5149888 0.4926103), wk = 0.0042017 k( 66) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 67) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0042017 k( 68) = ( 0.5125766 0.4874234 0.5000000), wk = 0.0042017 k( 69) = ( 0.5251531 0.4748469 0.5000000), wk = 0.0042017 k( 70) = ( 0.5377297 0.4622703 0.5000000), wk = 0.0042017 k( 71) = ( 0.5503062 0.4496938 0.5000000), wk = 0.0042017 k( 72) = ( 0.5628828 0.4371172 0.5000000), wk = 0.0042017 k( 73) = ( 0.5754593 0.4245407 0.5000000), wk = 0.0042017 k( 74) = ( 0.5880359 0.4119641 0.5000000), wk = 0.0042017 k( 75) = ( 0.6006124 0.3993876 0.5000000), wk = 0.0042017 k( 76) = ( 0.6131890 0.3868110 0.5000000), wk = 0.0042017 k( 77) = ( 0.6257656 0.3742344 0.5000000), wk = 0.0042017 k( 78) = ( 0.6383421 0.3616579 0.5000000), wk = 0.0042017 k( 79) = ( 0.6509187 0.3490813 0.5000000), wk = 0.0042017 k( 80) = ( 0.6634952 0.3365048 0.5000000), wk = 0.0042017 k( 81) = ( 0.6760718 0.3239282 0.5000000), wk = 0.0042017 k( 82) = ( 0.6886483 0.3113517 0.5000000), wk = 0.0042017 k( 83) = ( 0.3113517 -0.3113517 0.5000000), wk = 0.0042017 k( 84) = ( 0.2988976 -0.2988976 0.5000000), wk = 0.0042017 k( 85) = ( 0.2864435 -0.2864435 0.5000000), wk = 0.0042017 k( 86) = ( 0.2739895 -0.2739895 0.5000000), wk = 0.0042017 k( 87) = ( 0.2615354 -0.2615354 0.5000000), wk = 0.0042017 k( 88) = ( 0.2490813 -0.2490813 0.5000000), wk = 0.0042017 k( 89) = ( 0.2366273 -0.2366273 0.5000000), wk = 0.0042017 k( 90) = ( 0.2241732 -0.2241732 0.5000000), wk = 0.0042017 k( 91) = ( 0.2117191 -0.2117191 0.5000000), wk = 0.0042017 k( 92) = ( 0.1992651 -0.1992651 0.5000000), wk = 0.0042017 k( 93) = ( 0.1868110 -0.1868110 0.5000000), wk = 0.0042017 k( 94) = ( 0.1743569 -0.1743569 0.5000000), wk = 0.0042017 k( 95) = ( 0.1619029 -0.1619029 0.5000000), wk = 0.0042017 k( 96) = ( 0.1494488 -0.1494488 0.5000000), wk = 0.0042017 k( 97) = ( 0.1369947 -0.1369947 0.5000000), wk = 0.0042017 k( 98) = ( 0.1245407 -0.1245407 0.5000000), wk = 0.0042017 k( 99) = ( 0.1120866 -0.1120866 0.5000000), wk = 0.0042017 k( 100) = ( 0.0996325 -0.0996325 0.5000000), wk = 0.0042017 k( 101) = ( 0.0871785 -0.0871785 0.5000000), wk = 0.0042017 k( 102) = ( 0.0747244 -0.0747244 0.5000000), wk = 0.0042017 k( 103) = ( 0.0622703 -0.0622703 0.5000000), wk = 0.0042017 k( 104) = ( 0.0498163 -0.0498163 0.5000000), wk = 0.0042017 k( 105) = ( 0.0373622 -0.0373622 0.5000000), wk = 0.0042017 k( 106) = ( 0.0249081 -0.0249081 0.5000000), wk = 0.0042017 k( 107) = ( 0.0124541 -0.0124541 0.5000000), wk = 0.0042017 k( 108) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042017 k( 109) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042017 k( 110) = ( 0.0195270 0.0195270 0.5021113), wk = 0.0042017 k( 111) = ( 0.0390540 0.0390540 0.5042227), wk = 0.0042017 k( 112) = ( 0.0585810 0.0585810 0.5063340), wk = 0.0042017 k( 113) = ( 0.0781080 0.0781080 0.5084454), wk = 0.0042017 k( 114) = ( 0.0976350 0.0976350 0.5105567), wk = 0.0042017 k( 115) = ( 0.1171621 0.1171620 0.5126681), wk = 0.0042017 k( 116) = ( 0.1366891 0.1366891 0.5147794), wk = 0.0042017 k( 117) = ( 0.1562161 0.1562161 0.5168908), wk = 0.0042017 k( 118) = ( 0.1757431 0.1757431 0.5190021), wk = 0.0042017 k( 119) = ( 0.1952701 0.1952701 0.5211135), wk = 0.0042017 k( 120) = ( 0.2147971 0.2147971 0.5232248), wk = 0.0042017 k( 121) = ( 0.2343241 0.2343241 0.5253362), wk = 0.0042017 k( 122) = ( 0.2538511 0.2538511 0.5274475), wk = 0.0042017 k( 123) = ( 0.2733781 0.2733781 0.5295589), wk = 0.0042017 k( 124) = ( 0.2929051 0.2929051 0.5316702), wk = 0.0042017 k( 125) = ( 0.3124321 0.3124321 0.5337816), wk = 0.0042017 k( 126) = ( 0.3319591 0.3319591 0.5358929), wk = 0.0042017 k( 127) = ( 0.3514862 0.3514862 0.5380042), wk = 0.0042017 k( 128) = ( 0.3710132 0.3710132 0.5401156), wk = 0.0042017 k( 129) = ( 0.3905402 0.3905402 0.5422269), wk = 0.0042017 k( 130) = ( 0.4100672 0.4100672 0.5443383), wk = 0.0042017 k( 131) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0042017 k( 132) = ( 0.5123864 0.4876136 -0.0000000), wk = 0.0042017 k( 133) = ( 0.5247728 0.4752272 -0.0000000), wk = 0.0042017 k( 134) = ( 0.5371592 0.4628408 -0.0000000), wk = 0.0042017 k( 135) = ( 0.5495456 0.4504544 -0.0000000), wk = 0.0042017 k( 136) = ( 0.5619319 0.4380680 -0.0000000), wk = 0.0042017 k( 137) = ( 0.5743183 0.4256817 -0.0000000), wk = 0.0042017 k( 138) = ( 0.5867047 0.4132953 -0.0000000), wk = 0.0042017 k( 139) = ( 0.5990911 0.4009089 -0.0000000), wk = 0.0042017 k( 140) = ( 0.6114775 0.3885225 -0.0000000), wk = 0.0042017 k( 141) = ( 0.6238639 0.3761361 -0.0000000), wk = 0.0042017 k( 142) = ( 0.6362503 0.3637497 -0.0000000), wk = 0.0042017 k( 143) = ( 0.6486367 0.3513633 -0.0000000), wk = 0.0042017 k( 144) = ( 0.3513633 -0.3513633 -0.0000000), wk = 0.0042017 k( 145) = ( 0.3388146 -0.3388146 -0.0000000), wk = 0.0042017 k( 146) = ( 0.3262659 -0.3262659 -0.0000000), wk = 0.0042017 k( 147) = ( 0.3137173 -0.3137173 -0.0000000), wk = 0.0042017 k( 148) = ( 0.3011686 -0.3011686 -0.0000000), wk = 0.0042017 k( 149) = ( 0.2886199 -0.2886199 0.0000000), wk = 0.0042017 k( 150) = ( 0.2760712 -0.2760712 -0.0000000), wk = 0.0042017 k( 151) = ( 0.2635225 -0.2635225 0.0000000), wk = 0.0042017 k( 152) = ( 0.2509738 -0.2509738 0.0000000), wk = 0.0042017 k( 153) = ( 0.2384251 -0.2384251 0.0000000), wk = 0.0042017 k( 154) = ( 0.2258764 -0.2258764 0.0000000), wk = 0.0042017 k( 155) = ( 0.2133277 -0.2133277 0.0000000), wk = 0.0042017 k( 156) = ( 0.2007790 -0.2007790 -0.0000000), wk = 0.0042017 k( 157) = ( 0.1882303 -0.1882303 0.0000000), wk = 0.0042017 k( 158) = ( 0.1756817 -0.1756817 -0.0000000), wk = 0.0042017 k( 159) = ( 0.1631330 -0.1631330 -0.0000000), wk = 0.0042017 k( 160) = ( 0.1505843 -0.1505843 -0.0000000), wk = 0.0042017 k( 161) = ( 0.1380356 -0.1380356 -0.0000000), wk = 0.0042017 k( 162) = ( 0.1254869 -0.1254869 0.0000000), wk = 0.0042017 k( 163) = ( 0.1129382 -0.1129382 0.0000000), wk = 0.0042017 k( 164) = ( 0.1003895 -0.1003895 -0.0000000), wk = 0.0042017 k( 165) = ( 0.0878408 -0.0878408 -0.0000000), wk = 0.0042017 k( 166) = ( 0.0752921 -0.0752921 -0.0000000), wk = 0.0042017 k( 167) = ( 0.0627435 -0.0627434 0.0000000), wk = 0.0042017 k( 168) = ( 0.0501948 -0.0501948 -0.0000000), wk = 0.0042017 k( 169) = ( 0.0376461 -0.0376461 -0.0000000), wk = 0.0042017 k( 170) = ( 0.0250974 -0.0250974 -0.0000000), wk = 0.0042017 k( 171) = ( 0.0125487 -0.0125487 -0.0000000), wk = 0.0042017 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 173) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 k( 174) = ( 0.0208333 -0.0000000 -0.0000000), wk = 0.0042017 k( 175) = ( 0.0416667 -0.0000000 -0.0000000), wk = 0.0042017 k( 176) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0042017 k( 177) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0042017 k( 178) = ( 0.1041667 -0.0000000 -0.0000000), wk = 0.0042017 k( 179) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0042017 k( 180) = ( 0.1458333 -0.0000000 -0.0000000), wk = 0.0042017 k( 181) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0042017 k( 182) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0042017 k( 183) = ( 0.2083333 -0.0000000 -0.0000000), wk = 0.0042017 k( 184) = ( 0.2291667 -0.0000000 -0.0000000), wk = 0.0042017 k( 185) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0042017 k( 186) = ( 0.2708333 -0.0000000 -0.0000000), wk = 0.0042017 k( 187) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0042017 k( 188) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0042017 k( 189) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0042017 k( 190) = ( 0.3541667 -0.0000000 -0.0000000), wk = 0.0042017 k( 191) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0042017 k( 192) = ( 0.3958333 -0.0000000 -0.0000000), wk = 0.0042017 k( 193) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0042017 k( 194) = ( 0.4375000 -0.0000000 -0.0000000), wk = 0.0042017 k( 195) = ( 0.4583333 -0.0000000 -0.0000000), wk = 0.0042017 k( 196) = ( 0.4791667 0.0000000 -0.0000000), wk = 0.0042017 k( 197) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0042017 k( 198) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042017 k( 199) = ( 0.4875000 -0.0000000 0.4875000), wk = 0.0042017 k( 200) = ( 0.4750000 -0.0000000 0.4750000), wk = 0.0042017 k( 201) = ( 0.4625000 -0.0000000 0.4625000), wk = 0.0042017 k( 202) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0042017 k( 203) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0042017 k( 204) = ( 0.4250000 -0.0000000 0.4250000), wk = 0.0042017 k( 205) = ( 0.4125000 -0.0000000 0.4125000), wk = 0.0042017 k( 206) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0042017 k( 207) = ( 0.3875000 -0.0000000 0.3875000), wk = 0.0042017 k( 208) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0042017 k( 209) = ( 0.3625000 -0.0000000 0.3625000), wk = 0.0042017 k( 210) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0042017 k( 211) = ( 0.3375000 0.0000000 0.3375000), wk = 0.0042017 k( 212) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0042017 k( 213) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0042017 k( 214) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0042017 k( 215) = ( 0.2875000 -0.0000000 0.2875000), wk = 0.0042017 k( 216) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0042017 k( 217) = ( 0.2625000 0.0000000 0.2625000), wk = 0.0042017 k( 218) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0042017 k( 219) = ( 0.2375000 -0.0000000 0.2375000), wk = 0.0042017 k( 220) = ( 0.2250000 0.0000000 0.2250000), wk = 0.0042017 k( 221) = ( 0.2125000 -0.0000000 0.2125000), wk = 0.0042017 k( 222) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0042017 k( 223) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0042017 k( 224) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0042017 k( 225) = ( 0.1625000 0.0000000 0.1625000), wk = 0.0042017 k( 226) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0042017 k( 227) = ( 0.1375000 0.0000000 0.1375000), wk = 0.0042017 k( 228) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0042017 k( 229) = ( 0.1125000 0.0000000 0.1125000), wk = 0.0042017 k( 230) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0042017 k( 231) = ( 0.0875000 -0.0000000 0.0875000), wk = 0.0042017 k( 232) = ( 0.0750000 0.0000000 0.0750000), wk = 0.0042017 k( 233) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0042017 k( 234) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0042017 k( 235) = ( 0.0375000 0.0000000 0.0375000), wk = 0.0042017 k( 236) = ( 0.0250000 0.0000000 0.0250000), wk = 0.0042017 k( 237) = ( 0.0125000 0.0000000 0.0125000), wk = 0.0042017 k( 238) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042017 Dense grid: 342453 G-vectors FFT dimensions: ( 108, 108, 72) Smooth grid: 97535 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 348, 44) NL pseudopotentials 0.27 Mb ( 174, 102) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 4756) G-vector shells 0.04 Mb ( 4691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 348, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.14 Mb ( 102, 2, 44) The potential is recalculated from file : ./Rb2Pd.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 6.2 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.6 secs Computing kpt #: 8 total cpu time spent up to now is 8.3 secs Computing kpt #: 9 total cpu time spent up to now is 8.9 secs Computing kpt #: 10 total cpu time spent up to now is 9.6 secs Computing kpt #: 11 total cpu time spent up to now is 10.2 secs Computing kpt #: 12 total cpu time spent up to now is 10.9 secs Computing kpt #: 13 total cpu time spent up to now is 11.6 secs Computing kpt #: 14 total cpu time spent up to now is 12.3 secs Computing kpt #: 15 total cpu time spent up to now is 13.1 secs Computing kpt #: 16 total cpu time spent up to now is 13.7 secs Computing kpt #: 17 total cpu time spent up to now is 14.4 secs Computing kpt #: 18 total cpu time spent up to now is 15.2 secs Computing kpt #: 19 total cpu time spent up to now is 16.0 secs Computing kpt #: 20 total cpu time spent up to now is 16.7 secs Computing kpt #: 21 total cpu time spent up to now is 17.4 secs Computing kpt #: 22 total cpu time spent up to now is 18.2 secs Computing kpt #: 23 total cpu time spent up to now is 19.0 secs Computing kpt #: 24 total cpu time spent up to now is 19.7 secs Computing kpt #: 25 total cpu time spent up to now is 20.5 secs Computing kpt #: 26 total cpu time spent up to now is 21.3 secs Computing kpt #: 27 total cpu time spent up to now is 22.4 secs Computing kpt #: 28 total cpu time spent up to now is 23.3 secs Computing kpt #: 29 total cpu time spent up to now is 24.3 secs Computing kpt #: 30 total cpu time spent up to now is 25.1 secs Computing kpt #: 31 total cpu time spent up to now is 26.0 secs Computing kpt #: 32 total cpu time spent up to now is 26.8 secs Computing kpt #: 33 total cpu time spent up to now is 27.6 secs Computing kpt #: 34 total cpu time spent up to now is 28.4 secs Computing kpt #: 35 total cpu time spent up to now is 29.1 secs Computing kpt #: 36 total cpu time spent up to now is 29.9 secs Computing kpt #: 37 total cpu time spent up to now is 30.7 secs Computing kpt #: 38 total cpu time spent up to now is 31.5 secs Computing kpt #: 39 total cpu time spent up to now is 32.3 secs Computing kpt #: 40 total cpu time spent up to now is 32.9 secs Computing kpt #: 41 total cpu time spent up to now is 33.6 secs Computing kpt #: 42 total cpu time spent up to now is 34.2 secs Computing kpt #: 43 total cpu time spent up to now is 34.9 secs Computing kpt #: 44 total cpu time spent up to now is 35.5 secs Computing kpt #: 45 total cpu time spent up to now is 36.2 secs Computing kpt #: 46 total cpu time spent up to now is 36.8 secs Computing kpt #: 47 total cpu time spent up to now is 37.5 secs Computing kpt #: 48 total cpu time spent up to now is 38.1 secs Computing kpt #: 49 total cpu time spent up to now is 38.8 secs Computing kpt #: 50 total cpu time spent up to now is 39.4 secs Computing kpt #: 51 total cpu time spent up to now is 40.1 secs Computing kpt #: 52 total cpu time spent up to now is 40.8 secs Computing kpt #: 53 total cpu time spent up to now is 41.5 secs Computing kpt #: 54 total cpu time spent up to now is 42.1 secs Computing kpt #: 55 total cpu time spent up to now is 42.8 secs Computing kpt #: 56 total cpu time spent up to now is 43.5 secs Computing kpt #: 57 total cpu time spent up to now is 44.2 secs Computing kpt #: 58 total cpu time spent up to now is 44.9 secs Computing kpt #: 59 total cpu time spent up to now is 45.6 secs Computing kpt #: 60 total cpu time spent up to now is 46.3 secs Computing kpt #: 61 total cpu time spent up to now is 47.2 secs Computing kpt #: 62 total cpu time spent up to now is 47.9 secs Computing kpt #: 63 total cpu time spent up to now is 48.7 secs Computing kpt #: 64 total cpu time spent up to now is 49.4 secs Computing kpt #: 65 total cpu time spent up to now is 50.1 secs Computing kpt #: 66 total cpu time spent up to now is 50.8 secs Computing kpt #: 67 total cpu time spent up to now is 51.5 secs Computing kpt #: 68 total cpu time spent up to now is 52.2 secs Computing kpt #: 69 total cpu time spent up to now is 52.9 secs Computing kpt #: 70 total cpu time spent up to now is 53.6 secs Computing kpt #: 71 total cpu time spent up to now is 54.3 secs Computing kpt #: 72 total cpu time spent up to now is 55.0 secs Computing kpt #: 73 total cpu time spent up to now is 55.7 secs Computing kpt #: 74 total cpu time spent up to now is 56.4 secs Computing kpt #: 75 total cpu time spent up to now is 57.2 secs Computing kpt #: 76 total cpu time spent up to now is 57.9 secs Computing kpt #: 77 total cpu time spent up to now is 58.8 secs Computing kpt #: 78 total cpu time spent up to now is 59.5 secs Computing kpt #: 79 total cpu time spent up to now is 60.3 secs Computing kpt #: 80 total cpu time spent up to now is 61.0 secs Computing kpt #: 81 total cpu time spent up to now is 61.7 secs Computing kpt #: 82 total cpu time spent up to now is 62.5 secs Computing kpt #: 83 total cpu time spent up to now is 63.2 secs Computing kpt #: 84 total cpu time spent up to now is 63.9 secs Computing kpt #: 85 total cpu time spent up to now is 64.7 secs Computing kpt #: 86 total cpu time spent up to now is 65.4 secs Computing kpt #: 87 total cpu time spent up to now is 66.2 secs Computing kpt #: 88 total cpu time spent up to now is 66.9 secs Computing kpt #: 89 total cpu time spent up to now is 67.7 secs Computing kpt #: 90 total cpu time spent up to now is 68.4 secs Computing kpt #: 91 total cpu time spent up to now is 69.2 secs Computing kpt #: 92 total cpu time spent up to now is 70.0 secs Computing kpt #: 93 total cpu time spent up to now is 70.8 secs Computing kpt #: 94 total cpu time spent up to now is 71.6 secs Computing kpt #: 95 total cpu time spent up to now is 72.5 secs Computing kpt #: 96 total cpu time spent up to now is 73.3 secs Computing kpt #: 97 total cpu time spent up to now is 74.1 secs Computing kpt #: 98 total cpu time spent up to now is 75.0 secs Computing kpt #: 99 total cpu time spent up to now is 75.8 secs Computing kpt #: 100 total cpu time spent up to now is 76.6 secs Computing kpt #: 101 total cpu time spent up to now is 77.4 secs Computing kpt #: 102 total cpu time spent up to now is 78.1 secs Computing kpt #: 103 total cpu time spent up to now is 78.9 secs Computing kpt #: 104 total cpu time spent up to now is 79.6 secs Computing kpt #: 105 total cpu time spent up to now is 80.3 secs Computing kpt #: 106 total cpu time spent up to now is 81.2 secs Computing kpt #: 107 total cpu time spent up to now is 81.9 secs Computing kpt #: 108 total cpu time spent up to now is 82.6 secs Computing kpt #: 109 total cpu time spent up to now is 83.3 secs Computing kpt #: 110 total cpu time spent up to now is 84.0 secs Computing kpt #: 111 total cpu time spent up to now is 84.8 secs Computing kpt #: 112 total cpu time spent up to now is 85.5 secs Computing kpt #: 113 total cpu time spent up to now is 86.2 secs Computing kpt #: 114 total cpu time spent up to now is 86.9 secs Computing kpt #: 115 total cpu time spent up to now is 87.6 secs Computing kpt #: 116 total cpu time spent up to now is 88.3 secs Computing kpt #: 117 total cpu time spent up to now is 89.0 secs Computing kpt #: 118 total cpu time spent up to now is 89.7 secs Computing kpt #: 119 total cpu time spent up to now is 90.4 secs Computing kpt #: 120 total cpu time spent up to now is 91.1 secs Computing kpt #: 121 total cpu time spent up to now is 91.8 secs Computing kpt #: 122 total cpu time spent up to now is 92.5 secs Computing kpt #: 123 total cpu time spent up to now is 93.2 secs Computing kpt #: 124 total cpu time spent up to now is 94.0 secs Computing kpt #: 125 total cpu time spent up to now is 94.7 secs Computing kpt #: 126 total cpu time spent up to now is 95.4 secs Computing kpt #: 127 total cpu time spent up to now is 96.1 secs Computing kpt #: 128 total cpu time spent up to now is 96.9 secs Computing kpt #: 129 total cpu time spent up to now is 97.6 secs Computing kpt #: 130 total cpu time spent up to now is 98.3 secs Computing kpt #: 131 total cpu time spent up to now is 99.2 secs Computing kpt #: 132 total cpu time spent up to now is 100.2 secs Computing kpt #: 133 total cpu time spent up to now is 101.0 secs Computing kpt #: 134 total cpu time spent up to now is 101.8 secs Computing kpt #: 135 total cpu time spent up to now is 102.7 secs Computing kpt #: 136 total cpu time spent up to now is 103.5 secs Computing kpt #: 137 total cpu time spent up to now is 104.3 secs Computing kpt #: 138 total cpu time spent up to now is 105.2 secs Computing kpt #: 139 total cpu time spent up to now is 106.0 secs Computing kpt #: 140 total cpu time spent up to now is 106.8 secs Computing kpt #: 141 total cpu time spent up to now is 107.7 secs Computing kpt #: 142 total cpu time spent up to now is 108.5 secs Computing kpt #: 143 total cpu time spent up to now is 109.3 secs Computing kpt #: 144 total cpu time spent up to now is 110.1 secs Computing kpt #: 145 total cpu time spent up to now is 110.9 secs Computing kpt #: 146 total cpu time spent up to now is 111.7 secs Computing kpt #: 147 total cpu time spent up to now is 112.5 secs Computing kpt #: 148 total cpu time spent up to now is 113.3 secs Computing kpt #: 149 total cpu time spent up to now is 114.0 secs Computing kpt #: 150 total cpu time spent up to now is 114.7 secs Computing kpt #: 151 total cpu time spent up to now is 115.3 secs Computing kpt #: 152 total cpu time spent up to now is 116.0 secs Computing kpt #: 153 total cpu time spent up to now is 116.6 secs Computing kpt #: 154 total cpu time spent up to now is 117.3 secs Computing kpt #: 155 total cpu time spent up to now is 118.0 secs Computing kpt #: 156 total cpu time spent up to now is 118.6 secs Computing kpt #: 157 total cpu time spent up to now is 119.3 secs Computing kpt #: 158 total cpu time spent up to now is 120.0 secs Computing kpt #: 159 total cpu time spent up to now is 120.6 secs Computing kpt #: 160 total cpu time spent up to now is 121.3 secs Computing kpt #: 161 total cpu time spent up to now is 122.0 secs Computing kpt #: 162 total cpu time spent up to now is 122.7 secs Computing kpt #: 163 total cpu time spent up to now is 123.5 secs Computing kpt #: 164 total cpu time spent up to now is 124.2 secs Computing kpt #: 165 total cpu time spent up to now is 124.9 secs Computing kpt #: 166 total cpu time spent up to now is 125.7 secs Computing kpt #: 167 total cpu time spent up to now is 126.4 secs Computing kpt #: 168 total cpu time spent up to now is 127.1 secs Computing kpt #: 169 total cpu time spent up to now is 127.8 secs Computing kpt #: 170 total cpu time spent up to now is 128.5 secs Computing kpt #: 171 total cpu time spent up to now is 129.3 secs Computing kpt #: 172 total cpu time spent up to now is 130.2 secs Computing kpt #: 173 total cpu time spent up to now is 130.9 secs Computing kpt #: 174 total cpu time spent up to now is 131.6 secs Computing kpt #: 175 total cpu time spent up to now is 132.3 secs Computing kpt #: 176 total cpu time spent up to now is 133.0 secs Computing kpt #: 177 total cpu time spent up to now is 133.7 secs Computing kpt #: 178 total cpu time spent up to now is 134.4 secs Computing kpt #: 179 total cpu time spent up to now is 135.1 secs Computing kpt #: 180 total cpu time spent up to now is 135.8 secs Computing kpt #: 181 total cpu time spent up to now is 136.4 secs Computing kpt #: 182 total cpu time spent up to now is 137.1 secs Computing kpt #: 183 total cpu time spent up to now is 137.8 secs Computing kpt #: 184 total cpu time spent up to now is 138.5 secs Computing kpt #: 185 total cpu time spent up to now is 139.1 secs Computing kpt #: 186 total cpu time spent up to now is 139.8 secs Computing kpt #: 187 total cpu time spent up to now is 140.5 secs Computing kpt #: 188 total cpu time spent up to now is 141.2 secs Computing kpt #: 189 total cpu time spent up to now is 141.9 secs Computing kpt #: 190 total cpu time spent up to now is 142.6 secs Computing kpt #: 191 total cpu time spent up to now is 143.3 secs Computing kpt #: 192 total cpu time spent up to now is 144.0 secs Computing kpt #: 193 total cpu time spent up to now is 144.8 secs Computing kpt #: 194 total cpu time spent up to now is 145.6 secs Computing kpt #: 195 total cpu time spent up to now is 146.4 secs Computing kpt #: 196 total cpu time spent up to now is 147.1 secs Computing kpt #: 197 total cpu time spent up to now is 147.9 secs Computing kpt #: 198 total cpu time spent up to now is 148.6 secs Computing kpt #: 199 total cpu time spent up to now is 149.4 secs Computing kpt #: 200 total cpu time spent up to now is 150.1 secs Computing kpt #: 201 total cpu time spent up to now is 150.8 secs Computing kpt #: 202 total cpu time spent up to now is 151.5 secs Computing kpt #: 203 total cpu time spent up to now is 152.2 secs Computing kpt #: 204 total cpu time spent up to now is 153.0 secs Computing kpt #: 205 total cpu time spent up to now is 153.7 secs Computing kpt #: 206 total cpu time spent up to now is 154.4 secs Computing kpt #: 207 total cpu time spent up to now is 155.1 secs Computing kpt #: 208 total cpu time spent up to now is 155.8 secs Computing kpt #: 209 total cpu time spent up to now is 156.6 secs Computing kpt #: 210 total cpu time spent up to now is 157.3 secs Computing kpt #: 211 total cpu time spent up to now is 158.0 secs Computing kpt #: 212 total cpu time spent up to now is 158.8 secs Computing kpt #: 213 total cpu time spent up to now is 159.5 secs Computing kpt #: 214 total cpu time spent up to now is 160.2 secs Computing kpt #: 215 total cpu time spent up to now is 160.9 secs Computing kpt #: 216 total cpu time spent up to now is 161.5 secs Computing kpt #: 217 total cpu time spent up to now is 162.2 secs Computing kpt #: 218 total cpu time spent up to now is 162.9 secs Computing kpt #: 219 total cpu time spent up to now is 163.7 secs Computing kpt #: 220 total cpu time spent up to now is 164.5 secs Computing kpt #: 221 total cpu time spent up to now is 165.2 secs Computing kpt #: 222 total cpu time spent up to now is 166.0 secs Computing kpt #: 223 total cpu time spent up to now is 166.7 secs Computing kpt #: 224 total cpu time spent up to now is 167.4 secs Computing kpt #: 225 total cpu time spent up to now is 168.1 secs Computing kpt #: 226 total cpu time spent up to now is 168.8 secs Computing kpt #: 227 total cpu time spent up to now is 169.6 secs Computing kpt #: 228 total cpu time spent up to now is 170.3 secs Computing kpt #: 229 total cpu time spent up to now is 171.0 secs Computing kpt #: 230 total cpu time spent up to now is 171.7 secs Computing kpt #: 231 total cpu time spent up to now is 172.4 secs Computing kpt #: 232 total cpu time spent up to now is 173.1 secs Computing kpt #: 233 total cpu time spent up to now is 173.9 secs Computing kpt #: 234 total cpu time spent up to now is 174.6 secs Computing kpt #: 235 total cpu time spent up to now is 175.3 secs Computing kpt #: 236 total cpu time spent up to now is 176.0 secs Computing kpt #: 237 total cpu time spent up to now is 176.8 secs Computing kpt #: 238 total cpu time spent up to now is 177.6 secs ethr = 2.78E-08, avg # of iterations = 20.3 total cpu time spent up to now is 177.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 12231 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8018 -11.8018 -11.7586 -11.7586 -10.9344 -10.9344 -10.9154 -10.9154 -10.8819 -10.8819 -10.8626 -10.8626 0.1666 0.1666 1.0328 1.0328 1.0645 1.0645 1.4386 1.4386 1.4958 1.4958 1.5563 1.5563 3.1994 3.1994 3.3997 3.3997 3.4492 3.4492 3.7821 3.7821 k = 0.0192 0.0121-0.0034 ( 12233 PWs) bands (ev): -80.2576 -80.2576 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8017 -11.8017 -11.7587 -11.7587 -10.9343 -10.9343 -10.9154 -10.9154 -10.8820 -10.8820 -10.8626 -10.8626 0.1683 0.1683 1.0327 1.0327 1.0645 1.0645 1.4385 1.4385 1.4958 1.4958 1.5562 1.5562 3.1798 3.1798 3.3993 3.3993 3.4587 3.4587 3.7771 3.7771 k = 0.0385 0.0242-0.0067 ( 12229 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8016 -11.8016 -11.7588 -11.7588 -10.9342 -10.9342 -10.9154 -10.9154 -10.8820 -10.8820 -10.8627 -10.8627 0.1733 0.1733 1.0326 1.0326 1.0645 1.0645 1.4383 1.4383 1.4958 1.4958 1.5562 1.5562 3.1318 3.1318 3.3959 3.3959 3.4742 3.4742 3.7706 3.7706 k = 0.0577 0.0363-0.0101 ( 12229 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8015 -11.8015 -11.7590 -11.7590 -10.9341 -10.9341 -10.9153 -10.9153 -10.8820 -10.8820 -10.8629 -10.8629 0.1817 0.1817 1.0325 1.0325 1.0645 1.0645 1.4380 1.4380 1.4957 1.4957 1.5561 1.5561 3.0701 3.0701 3.3887 3.3887 3.4716 3.4716 3.7804 3.7804 k = 0.0769 0.0485-0.0134 ( 12225 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1237 -27.1237 -27.1178 -27.1178 -11.8012 -11.8012 -11.7593 -11.7593 -10.9338 -10.9338 -10.9153 -10.9153 -10.8820 -10.8820 -10.8631 -10.8631 0.1933 0.1933 1.0322 1.0322 1.0645 1.0645 1.4375 1.4375 1.4957 1.4957 1.5561 1.5561 3.0022 3.0022 3.3784 3.3784 3.4405 3.4405 3.8150 3.8150 k = 0.0962 0.0606-0.0168 ( 12234 PWs) bands (ev): -80.2576 -80.2576 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1237 -27.1237 -27.1178 -27.1178 -11.8009 -11.8009 -11.7596 -11.7596 -10.9335 -10.9335 -10.9153 -10.9153 -10.8820 -10.8820 -10.8634 -10.8634 0.2083 0.2083 1.0319 1.0319 1.0645 1.0645 1.4368 1.4368 1.4957 1.4957 1.5559 1.5559 2.9315 2.9315 3.3658 3.3658 3.3883 3.3883 3.8678 3.8678 k = 0.1154 0.0727-0.0201 ( 12230 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1236 -27.1236 -27.1179 -27.1179 -11.8005 -11.8005 -11.7601 -11.7601 -10.9332 -10.9332 -10.9153 -10.9153 -10.8820 -10.8820 -10.8638 -10.8638 0.2266 0.2266 1.0315 1.0315 1.0645 1.0645 1.4361 1.4361 1.4956 1.4956 1.5558 1.5558 2.8593 2.8593 3.3239 3.3239 3.3519 3.3519 3.9299 3.9299 k = 0.1346 0.0848-0.0235 ( 12222 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1236 -27.1236 -27.1180 -27.1180 -11.8000 -11.8000 -11.7606 -11.7606 -10.9328 -10.9328 -10.9152 -10.9152 -10.8820 -10.8820 -10.8642 -10.8642 0.2481 0.2481 1.0311 1.0311 1.0645 1.0645 1.4352 1.4352 1.4956 1.4956 1.5556 1.5556 2.7865 2.7865 3.2545 3.2545 3.3362 3.3362 3.9958 3.9958 k = 0.1538 0.0969-0.0268 ( 12224 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1235 -27.1235 -27.1180 -27.1180 -11.7995 -11.7995 -11.7612 -11.7612 -10.9323 -10.9323 -10.9152 -10.9152 -10.8820 -10.8820 -10.8647 -10.8647 0.2728 0.2728 1.0305 1.0305 1.0645 1.0645 1.4342 1.4342 1.4955 1.4955 1.5555 1.5555 2.7131 2.7131 3.1828 3.1828 3.3198 3.3198 4.0628 4.0628 k = 0.1731 0.1090-0.0302 ( 12228 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1234 -27.1234 -27.1181 -27.1181 -11.7989 -11.7989 -11.7619 -11.7619 -10.9318 -10.9318 -10.9152 -10.9152 -10.8821 -10.8821 -10.8653 -10.8653 0.3007 0.3007 1.0299 1.0299 1.0645 1.0645 1.4330 1.4330 1.4954 1.4954 1.5553 1.5553 2.6391 2.6391 3.1113 3.1113 3.3029 3.3029 4.1290 4.1290 k = 0.1923 0.1211-0.0336 ( 12212 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1233 -27.1233 -27.1182 -27.1182 -11.7983 -11.7983 -11.7626 -11.7626 -10.9312 -10.9312 -10.9151 -10.9151 -10.8821 -10.8821 -10.8658 -10.8658 0.3317 0.3317 1.0293 1.0293 1.0646 1.0646 1.4318 1.4318 1.4953 1.4953 1.5552 1.5552 2.5645 2.5645 3.0413 3.0413 3.2859 3.2859 4.1934 4.1934 k = 0.2115 0.1333-0.0369 ( 12202 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1232 -27.1232 -27.1183 -27.1183 -11.7976 -11.7976 -11.7634 -11.7634 -10.9306 -10.9306 -10.9151 -10.9151 -10.8821 -10.8821 -10.8664 -10.8664 0.3658 0.3658 1.0286 1.0286 1.0646 1.0646 1.4304 1.4304 1.4952 1.4952 1.5551 1.5551 2.4891 2.4891 2.9739 2.9739 3.2689 3.2689 4.2555 4.2555 k = 0.2308 0.1454-0.0403 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1231 -27.1231 -27.1184 -27.1184 -11.7968 -11.7968 -11.7642 -11.7642 -10.9299 -10.9299 -10.9150 -10.9150 -10.8821 -10.8821 -10.8671 -10.8671 0.4028 0.4028 1.0279 1.0279 1.0646 1.0646 1.4289 1.4289 1.4951 1.4951 1.5549 1.5549 2.4127 2.4127 2.9102 2.9102 3.2523 3.2523 4.3146 4.3146 k = 0.2500 0.1575-0.0436 ( 12213 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1230 -27.1230 -27.1186 -27.1186 -11.7960 -11.7960 -11.7652 -11.7652 -10.9293 -10.9293 -10.9150 -10.9150 -10.8821 -10.8821 -10.8678 -10.8678 0.4427 0.4427 1.0271 1.0271 1.0647 1.0647 1.4273 1.4273 1.4950 1.4950 1.5548 1.5548 2.3352 2.3352 2.8506 2.8506 3.2363 3.2363 4.3707 4.3707 k = 0.2692 0.1696-0.0470 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1228 -27.1228 -27.1187 -27.1187 -11.7951 -11.7951 -11.7661 -11.7661 -10.9286 -10.9286 -10.9150 -10.9150 -10.8822 -10.8822 -10.8684 -10.8684 0.4854 0.4854 1.0264 1.0264 1.0647 1.0647 1.4257 1.4257 1.4949 1.4949 1.5548 1.5548 2.2566 2.2566 2.7957 2.7957 3.2209 3.2209 4.4236 4.4236 k = 0.2885 0.1817-0.0503 ( 12209 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1227 -27.1227 -27.1188 -27.1188 -11.7942 -11.7942 -11.7671 -11.7671 -10.9279 -10.9279 -10.9150 -10.9150 -10.8822 -10.8822 -10.8691 -10.8691 0.5307 0.5307 1.0257 1.0257 1.0648 1.0648 1.4241 1.4241 1.4947 1.4947 1.5547 1.5547 2.1771 2.1771 2.7456 2.7456 3.2063 3.2063 4.4733 4.4733 k = 0.3077 0.1938-0.0537 ( 12210 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1226 -27.1226 -27.1190 -27.1190 -11.7933 -11.7933 -11.7682 -11.7682 -10.9272 -10.9272 -10.9149 -10.9149 -10.8822 -10.8822 -10.8698 -10.8698 0.5784 0.5784 1.0252 1.0252 1.0649 1.0649 1.4224 1.4224 1.4945 1.4945 1.5546 1.5546 2.0970 2.0970 2.7004 2.7004 3.1926 3.1926 4.5197 4.5197 k = 0.3269 0.2059-0.0571 ( 12207 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1224 -27.1224 -27.1191 -27.1191 -11.7923 -11.7923 -11.7693 -11.7693 -10.9266 -10.9266 -10.9149 -10.9149 -10.8822 -10.8822 -10.8705 -10.8705 0.6283 0.6283 1.0249 1.0249 1.0650 1.0650 1.4207 1.4207 1.4943 1.4943 1.5546 1.5546 2.0165 2.0165 2.6602 2.6602 3.1800 3.1800 4.5627 4.5627 k = 0.3462 0.2180-0.0604 ( 12209 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1223 -27.1223 -27.1193 -27.1193 -11.7912 -11.7912 -11.7704 -11.7704 -10.9259 -10.9259 -10.9149 -10.9149 -10.8822 -10.8822 -10.8711 -10.8711 0.6801 0.6801 1.0250 1.0250 1.0652 1.0652 1.4191 1.4191 1.4940 1.4940 1.5546 1.5546 1.9362 1.9362 2.6247 2.6247 3.1685 3.1685 4.6021 4.6021 k = 0.3654 0.2302-0.0638 ( 12205 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1221 -27.1221 -27.1194 -27.1194 -11.7902 -11.7902 -11.7715 -11.7715 -10.9253 -10.9253 -10.9149 -10.9149 -10.8822 -10.8822 -10.8717 -10.8717 0.7331 0.7331 1.0257 1.0257 1.0655 1.0655 1.4176 1.4176 1.4936 1.4936 1.5545 1.5545 1.8566 1.8566 2.5940 2.5940 3.1582 3.1582 4.6376 4.6376 k = 0.3846 0.2423-0.0671 ( 12196 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1219 -27.1219 -27.1196 -27.1196 -11.7891 -11.7891 -11.7726 -11.7726 -10.9247 -10.9247 -10.9149 -10.9149 -10.8822 -10.8822 -10.8723 -10.8723 0.7865 0.7865 1.0276 1.0276 1.0661 1.0661 1.4162 1.4162 1.4930 1.4930 1.5545 1.5545 1.7786 1.7786 2.5677 2.5677 3.1491 3.1491 4.6691 4.6691 k = 0.4038 0.2544-0.0705 ( 12205 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1218 -27.1218 -27.1197 -27.1197 -11.7880 -11.7880 -11.7737 -11.7737 -10.9242 -10.9242 -10.9150 -10.9150 -10.8822 -10.8822 -10.8728 -10.8728 0.8386 0.8386 1.0313 1.0313 1.0671 1.0671 1.4150 1.4150 1.4919 1.4919 1.5544 1.5544 1.7031 1.7031 2.5458 2.5458 3.1414 3.1414 4.6963 4.6963 k = 0.4231 0.2665-0.0738 ( 12203 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1216 -27.1216 -27.1199 -27.1199 -11.7870 -11.7870 -11.7748 -11.7748 -10.9238 -10.9238 -10.9150 -10.9150 -10.8822 -10.8822 -10.8732 -10.8732 0.8864 0.8864 1.0381 1.0381 1.0694 1.0694 1.4139 1.4139 1.4897 1.4897 1.5540 1.5540 1.6323 1.6323 2.5281 2.5281 3.1350 3.1350 4.7190 4.7190 k = 0.4423 0.2786-0.0772 ( 12207 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1215 -27.1215 -27.1200 -27.1200 -11.7860 -11.7860 -11.7759 -11.7759 -10.9234 -10.9234 -10.9150 -10.9150 -10.8822 -10.8822 -10.8736 -10.8736 0.9249 0.9249 1.0479 1.0479 1.0762 1.0762 1.4129 1.4129 1.4839 1.4839 1.5512 1.5512 1.5726 1.5726 2.5144 2.5144 3.1300 3.1300 4.7369 4.7369 k = 0.4615 0.2907-0.0805 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1214 -27.1214 -27.1201 -27.1201 -11.7851 -11.7851 -11.7768 -11.7768 -10.9231 -10.9231 -10.9150 -10.9150 -10.8822 -10.8822 -10.8738 -10.8738 0.9499 0.9499 1.0552 1.0552 1.0942 1.0942 1.4121 1.4121 1.4664 1.4664 1.5254 1.5254 1.5568 1.5568 2.5047 2.5047 3.1264 3.1264 4.7500 4.7500 k = 0.4808 0.3028-0.0839 ( 12191 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1213 -27.1213 -27.1202 -27.1202 -11.7845 -11.7845 -11.7774 -11.7774 -10.9230 -10.9230 -10.9150 -10.9150 -10.8822 -10.8822 -10.8740 -10.8740 0.9622 0.9622 1.0578 1.0578 1.1172 1.1172 1.4109 1.4109 1.4380 1.4380 1.5118 1.5118 1.5560 1.5560 2.4989 2.4989 3.1242 3.1242 4.7579 4.7579 k = 0.5000 0.3150-0.0873 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1213 -27.1213 -27.1203 -27.1203 -11.7843 -11.7843 -11.7776 -11.7776 -10.9229 -10.9229 -10.9150 -10.9150 -10.8822 -10.8822 -10.8740 -10.8740 0.9658 0.9658 1.0585 1.0585 1.1279 1.1279 1.4094 1.4094 1.4254 1.4254 1.5090 1.5090 1.5559 1.5559 2.4970 2.4970 3.1235 3.1235 4.7606 4.7606 k = 0.5000 0.3150-0.0873 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1213 -27.1213 -27.1203 -27.1203 -11.7843 -11.7843 -11.7776 -11.7776 -10.9229 -10.9229 -10.9150 -10.9150 -10.8822 -10.8822 -10.8740 -10.8740 0.9658 0.9658 1.0585 1.0585 1.1279 1.1279 1.4094 1.4094 1.4254 1.4254 1.5090 1.5090 1.5559 1.5559 2.4970 2.4970 3.1235 3.1235 4.7606 4.7606 k = 0.5029 0.3168-0.0640 ( 12194 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1213 -27.1213 -27.1202 -27.1202 -11.7843 -11.7843 -11.7777 -11.7777 -10.9230 -10.9230 -10.9150 -10.9150 -10.8823 -10.8823 -10.8740 -10.8740 0.9663 0.9663 1.0588 1.0588 1.1284 1.1284 1.4106 1.4106 1.4257 1.4257 1.5093 1.5093 1.5561 1.5561 2.4988 2.4988 3.1243 3.1243 4.7603 4.7603 k = 0.5058 0.3186-0.0408 ( 12197 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1202 -27.1202 -11.7845 -11.7845 -11.7778 -11.7778 -10.9233 -10.9233 -10.9151 -10.9151 -10.8827 -10.8827 -10.8740 -10.8740 0.9680 0.9680 1.0596 1.0596 1.1299 1.1299 1.4141 1.4141 1.4266 1.4266 1.5101 1.5101 1.5569 1.5569 2.5041 2.5041 3.1268 3.1268 4.7595 4.7595 k = 0.5087 0.3204-0.0176 ( 12196 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1202 -27.1202 -11.7847 -11.7847 -11.7780 -11.7780 -10.9237 -10.9237 -10.9151 -10.9151 -10.8833 -10.8833 -10.8740 -10.8740 0.9707 0.9707 1.0609 1.0609 1.1326 1.1326 1.4193 1.4193 1.4282 1.4282 1.5114 1.5114 1.5587 1.5587 2.5129 2.5129 3.1309 3.1309 4.7578 4.7578 k = 0.5116 0.3223 0.0056 ( 12191 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1201 -27.1201 -11.7851 -11.7851 -11.7783 -11.7783 -10.9244 -10.9244 -10.9153 -10.9153 -10.8841 -10.8841 -10.8740 -10.8740 0.9742 0.9742 1.0625 1.0625 1.1368 1.1368 1.4249 1.4249 1.4314 1.4314 1.5132 1.5132 1.5621 1.5621 2.5252 2.5252 3.1366 3.1366 4.7550 4.7550 k = 0.5145 0.3241 0.0288 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1211 -27.1211 -27.1200 -27.1200 -11.7856 -11.7856 -11.7787 -11.7787 -10.9251 -10.9251 -10.9155 -10.9155 -10.8851 -10.8851 -10.8740 -10.8740 0.9784 0.9784 1.0641 1.0641 1.1429 1.1429 1.4291 1.4291 1.4371 1.4371 1.5150 1.5150 1.5682 1.5682 2.5410 2.5410 3.1439 3.1439 4.7504 4.7504 k = 0.5174 0.3259 0.0521 ( 12199 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1211 -27.1211 -27.1200 -27.1200 -11.7861 -11.7861 -11.7792 -11.7792 -10.9261 -10.9261 -10.9158 -10.9158 -10.8862 -10.8862 -10.8741 -10.8741 0.9829 0.9829 1.0656 1.0656 1.1514 1.1514 1.4323 1.4323 1.4440 1.4440 1.5165 1.5165 1.5783 1.5783 2.5603 2.5603 3.1527 3.1527 4.7435 4.7435 k = 0.5203 0.3278 0.0753 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1210 -27.1210 -27.1199 -27.1199 -11.7868 -11.7868 -11.7798 -11.7798 -10.9272 -10.9272 -10.9162 -10.9162 -10.8874 -10.8874 -10.8742 -10.8742 0.9876 0.9876 1.0668 1.0668 1.1626 1.1626 1.4357 1.4357 1.4503 1.4503 1.5173 1.5173 1.5935 1.5935 2.5831 2.5831 3.1630 3.1630 4.7333 4.7333 k = 0.5232 0.3296 0.0985 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1209 -27.1209 -27.1197 -27.1197 -11.7875 -11.7875 -11.7804 -11.7804 -10.9284 -10.9284 -10.9168 -10.9168 -10.8886 -10.8886 -10.8743 -10.8743 0.9922 0.9922 1.0675 1.0675 1.1766 1.1766 1.4393 1.4393 1.4555 1.4555 1.5172 1.5172 1.6143 1.6143 2.6094 2.6094 3.1746 3.1746 4.7191 4.7191 k = 0.5261 0.3314 0.1217 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1208 -27.1208 -27.1196 -27.1196 -11.7883 -11.7883 -11.7811 -11.7811 -10.9298 -10.9298 -10.9177 -10.9177 -10.8898 -10.8898 -10.8744 -10.8744 0.9967 0.9967 1.0677 1.0677 1.1935 1.1935 1.4434 1.4434 1.4595 1.4595 1.5165 1.5165 1.6405 1.6405 2.6391 2.6391 3.1876 3.1876 4.6999 4.6999 k = 0.5290 0.3332 0.1449 ( 12189 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1207 -27.1207 -27.1195 -27.1195 -11.7892 -11.7892 -11.7818 -11.7818 -10.9313 -10.9313 -10.9187 -10.9187 -10.8909 -10.8909 -10.8744 -10.8744 1.0009 1.0009 1.0675 1.0675 1.2130 1.2130 1.4479 1.4479 1.4628 1.4628 1.5153 1.5153 1.6718 1.6718 2.6722 2.6722 3.2018 3.2018 4.6749 4.6749 k = 0.5319 0.3351 0.1681 ( 12188 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1206 -27.1206 -27.1193 -27.1193 -11.7902 -11.7902 -11.7827 -11.7827 -10.9329 -10.9329 -10.9200 -10.9200 -10.8920 -10.8920 -10.8745 -10.8745 1.0047 1.0047 1.0669 1.0669 1.2348 1.2348 1.4524 1.4524 1.4658 1.4658 1.5141 1.5141 1.7076 1.7076 2.7086 2.7086 3.2172 3.2172 4.6433 4.6433 k = 0.5348 0.3369 0.1914 ( 12182 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1205 -27.1205 -27.1192 -27.1192 -11.7912 -11.7912 -11.7835 -11.7835 -10.9346 -10.9346 -10.9215 -10.9215 -10.8929 -10.8929 -10.8745 -10.8745 1.0083 1.0083 1.0659 1.0659 1.2585 1.2585 1.4563 1.4563 1.4696 1.4696 1.5132 1.5132 1.7474 1.7474 2.7482 2.7482 3.2336 3.2336 4.6046 4.6046 k = 0.5377 0.3387 0.2146 ( 12173 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1204 -27.1204 -27.1190 -27.1190 -11.7923 -11.7923 -11.7844 -11.7844 -10.9365 -10.9365 -10.9232 -10.9232 -10.8937 -10.8937 -10.8745 -10.8745 1.0115 1.0115 1.0647 1.0647 1.2832 1.2832 1.4588 1.4588 1.4749 1.4749 1.5137 1.5137 1.7911 1.7911 2.7910 2.7910 3.2511 3.2511 4.5586 4.5586 k = 0.5406 0.3405 0.2378 ( 12178 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1203 -27.1203 -27.1188 -27.1188 -11.7935 -11.7935 -11.7854 -11.7854 -10.9384 -10.9384 -10.9252 -10.9252 -10.8944 -10.8944 -10.8745 -10.8745 1.0145 1.0145 1.0633 1.0633 1.3080 1.3080 1.4599 1.4599 1.4809 1.4809 1.5171 1.5171 1.8383 1.8383 2.8368 2.8368 3.2694 3.2694 4.5054 4.5054 k = 0.5435 0.3424 0.2610 ( 12183 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1201 -27.1201 -27.1186 -27.1186 -11.7947 -11.7947 -11.7864 -11.7864 -10.9404 -10.9404 -10.9273 -10.9273 -10.8949 -10.8949 -10.8744 -10.8744 1.0171 1.0171 1.0616 1.0616 1.3317 1.3317 1.4601 1.4601 1.4853 1.4853 1.5266 1.5266 1.8887 1.8887 2.8854 2.8854 3.2886 3.2886 4.4454 4.4454 k = 0.5464 0.3442 0.2842 ( 12187 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1200 -27.1200 -27.1185 -27.1185 -11.7959 -11.7959 -11.7874 -11.7874 -10.9424 -10.9424 -10.9296 -10.9296 -10.8954 -10.8954 -10.8742 -10.8742 1.0195 1.0195 1.0599 1.0599 1.3532 1.3532 1.4597 1.4597 1.4872 1.4872 1.5439 1.5439 1.9423 1.9423 2.9368 2.9368 3.3084 3.3084 4.3793 4.3793 k = 0.5493 0.3460 0.3075 ( 12193 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1199 -27.1199 -27.1183 -27.1183 -11.7971 -11.7971 -11.7884 -11.7884 -10.9445 -10.9445 -10.9320 -10.9320 -10.8957 -10.8957 -10.8740 -10.8740 1.0216 1.0216 1.0580 1.0580 1.3715 1.3715 1.4588 1.4588 1.4874 1.4874 1.5689 1.5689 1.9987 1.9987 2.9906 2.9906 3.3289 3.3289 4.3078 4.3078 k = 0.5522 0.3479 0.3307 ( 12174 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1197 -27.1197 -27.1181 -27.1181 -11.7984 -11.7984 -11.7895 -11.7895 -10.9466 -10.9466 -10.9344 -10.9344 -10.8960 -10.8960 -10.8738 -10.8738 1.0235 1.0235 1.0561 1.0561 1.3863 1.3863 1.4577 1.4577 1.4870 1.4870 1.6005 1.6005 2.0578 2.0578 3.0465 3.0465 3.3498 3.3498 4.2320 4.2320 k = 0.5551 0.3497 0.3539 ( 12184 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1196 -27.1196 -27.1179 -27.1179 -11.7997 -11.7997 -11.7905 -11.7905 -10.9487 -10.9487 -10.9369 -10.9369 -10.8963 -10.8963 -10.8735 -10.8735 1.0251 1.0251 1.0542 1.0542 1.3980 1.3980 1.4563 1.4563 1.4863 1.4863 1.6378 1.6378 2.1194 2.1194 3.1042 3.1042 3.3712 3.3712 4.1531 4.1531 k = 0.5580 0.3515 0.3771 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1195 -27.1195 -27.1177 -27.1177 -11.8009 -11.8009 -11.7915 -11.7915 -10.9508 -10.9508 -10.9394 -10.9394 -10.8965 -10.8965 -10.8732 -10.8732 1.0266 1.0266 1.0522 1.0522 1.4070 1.4070 1.4548 1.4548 1.4857 1.4857 1.6797 1.6797 2.1834 2.1834 3.1631 3.1631 3.3929 3.3929 4.0724 4.0724 k = 0.5609 0.3533 0.4003 ( 12207 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1194 -27.1194 -27.1175 -27.1175 -11.8022 -11.8022 -11.7925 -11.7925 -10.9528 -10.9528 -10.9418 -10.9418 -10.8966 -10.8966 -10.8728 -10.8728 1.0278 1.0278 1.0502 1.0502 1.4139 1.4139 1.4532 1.4532 1.4852 1.4852 1.7253 1.7253 2.2496 2.2496 3.2222 3.2222 3.4148 3.4148 3.9915 3.9915 k = 0.5638 0.3552 0.4236 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1174 -27.1174 -11.8034 -11.8034 -11.7934 -11.7934 -10.9548 -10.9548 -10.9441 -10.9441 -10.8968 -10.8968 -10.8725 -10.8725 1.0289 1.0289 1.0483 1.0483 1.4191 1.4191 1.4519 1.4519 1.4848 1.4848 1.7736 1.7736 2.3178 2.3178 3.2798 3.2798 3.4367 3.4367 3.9129 3.9129 k = 0.5667 0.3570 0.4468 ( 12207 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1172 -27.1172 -11.8046 -11.8046 -11.7943 -11.7943 -10.9567 -10.9567 -10.9464 -10.9464 -10.8969 -10.8969 -10.8721 -10.8721 1.0297 1.0297 1.0464 1.0464 1.4228 1.4228 1.4507 1.4507 1.4846 1.4846 1.8241 1.8241 2.3878 2.3878 3.3330 3.3330 3.4586 3.4586 3.8404 3.8404 k = 0.5696 0.3588 0.4700 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1191 -27.1191 -27.1170 -27.1170 -11.8058 -11.8058 -11.7952 -11.7952 -10.9585 -10.9585 -10.9485 -10.9485 -10.8971 -10.8971 -10.8716 -10.8716 1.0304 1.0304 1.0447 1.0447 1.4252 1.4252 1.4500 1.4500 1.4845 1.4845 1.8758 1.8758 2.4593 2.4593 3.3752 3.3752 3.4801 3.4801 3.7812 3.7812 k = 0.5725 0.3606 0.4932 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1190 -27.1190 -27.1169 -27.1169 -11.8069 -11.8069 -11.7959 -11.7959 -10.9602 -10.9602 -10.9505 -10.9505 -10.8972 -10.8972 -10.8712 -10.8712 1.0309 1.0309 1.0431 1.0431 1.4264 1.4264 1.4497 1.4497 1.4845 1.4845 1.9280 1.9280 2.5321 2.5321 3.3953 3.3953 3.5007 3.5007 3.7477 3.7477 k = 0.5754 0.3625 0.5164 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1189 -27.1189 -27.1167 -27.1167 -11.8079 -11.8079 -11.7966 -11.7966 -10.9617 -10.9617 -10.9523 -10.9523 -10.8974 -10.8974 -10.8708 -10.8708 1.0312 1.0312 1.0417 1.0417 1.4267 1.4267 1.4499 1.4499 1.4847 1.4847 1.9798 1.9798 2.6059 2.6059 3.3829 3.3829 3.5205 3.5205 3.7510 3.7510 k = 0.5783 0.3643 0.5396 ( 12197 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1189 -27.1189 -27.1166 -27.1166 -11.8088 -11.8088 -11.7972 -11.7972 -10.9631 -10.9631 -10.9539 -10.9539 -10.8976 -10.8976 -10.8704 -10.8704 1.0312 1.0312 1.0405 1.0405 1.4262 1.4262 1.4503 1.4503 1.4848 1.4848 2.0300 2.0300 2.6805 2.6805 3.3429 3.3429 3.5398 3.5398 3.7868 3.7868 k = 0.5812 0.3661 0.5629 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1188 -27.1188 -27.1165 -27.1165 -11.8097 -11.8097 -11.7977 -11.7977 -10.9644 -10.9644 -10.9553 -10.9553 -10.8978 -10.8978 -10.8700 -10.8700 1.0311 1.0311 1.0395 1.0395 1.4252 1.4252 1.4508 1.4508 1.4849 1.4849 2.0772 2.0772 2.7552 2.7552 3.2900 3.2900 3.5583 3.5583 3.8417 3.8417 k = 0.5841 0.3680 0.5861 ( 12190 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1188 -27.1188 -27.1164 -27.1164 -11.8105 -11.8105 -11.7981 -11.7981 -10.9655 -10.9655 -10.9565 -10.9565 -10.8980 -10.8980 -10.8695 -10.8695 1.0307 1.0307 1.0389 1.0389 1.4239 1.4239 1.4514 1.4514 1.4851 1.4851 2.1195 2.1195 2.8298 2.8298 3.2353 3.2353 3.5755 3.5755 3.9063 3.9063 k = 0.5870 0.3698 0.6093 ( 12184 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1163 -27.1163 -11.8112 -11.8112 -11.7984 -11.7984 -10.9664 -10.9664 -10.9574 -10.9574 -10.8982 -10.8982 -10.8692 -10.8692 1.0301 1.0301 1.0385 1.0385 1.4223 1.4223 1.4519 1.4519 1.4852 1.4852 2.1546 2.1546 2.9034 2.9034 3.1856 3.1856 3.5911 3.5911 3.9755 3.9755 k = 0.5899 0.3716 0.6325 ( 12185 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1162 -27.1162 -11.8118 -11.8118 -11.7986 -11.7986 -10.9672 -10.9672 -10.9581 -10.9581 -10.8985 -10.8985 -10.8688 -10.8688 1.0294 1.0294 1.0383 1.0383 1.4205 1.4205 1.4523 1.4523 1.4852 1.4852 2.1796 2.1796 2.9750 2.9750 3.1460 3.1460 3.6049 3.6049 4.0438 4.0438 k = 0.5899 0.3716 0.6325 ( 12185 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1162 -27.1162 -11.8118 -11.8118 -11.7986 -11.7986 -10.9672 -10.9672 -10.9581 -10.9581 -10.8985 -10.8985 -10.8688 -10.8688 1.0294 1.0294 1.0383 1.0383 1.4205 1.4205 1.4523 1.4523 1.4852 1.4852 2.1796 2.1796 2.9750 2.9750 3.1460 3.1460 3.6049 3.6049 4.0438 4.0438 k = 0.5749 0.3622 0.6471 ( 12186 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1162 -27.1162 -11.8121 -11.8121 -11.7987 -11.7987 -10.9676 -10.9676 -10.9584 -10.9584 -10.8985 -10.8985 -10.8686 -10.8686 1.0287 1.0287 1.0386 1.0386 1.4185 1.4185 1.4538 1.4538 1.4862 1.4862 2.1880 2.1880 3.0217 3.0217 3.1534 3.1534 3.6051 3.6051 4.0763 4.0763 k = 0.5600 0.3527 0.6616 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8123 -11.8123 -11.7988 -11.7988 -10.9679 -10.9679 -10.9587 -10.9587 -10.8986 -10.8986 -10.8684 -10.8684 1.0281 1.0281 1.0389 1.0389 1.4167 1.4167 1.4551 1.4551 1.4870 1.4870 2.1934 2.1934 3.0536 3.0536 3.1797 3.1797 3.6054 3.6054 4.0394 4.0394 k = 0.5450 0.3433 0.6762 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8125 -11.8125 -11.7988 -11.7988 -10.9682 -10.9682 -10.9589 -10.9589 -10.8986 -10.8986 -10.8683 -10.8683 1.0275 1.0275 1.0391 1.0391 1.4153 1.4153 1.4560 1.4560 1.4877 1.4877 2.1967 2.1967 3.0674 3.0674 3.2245 3.2245 3.6057 3.6057 3.9686 3.9686 k = 0.5300 0.3338 0.6907 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8126 -11.8126 -11.7988 -11.7988 -10.9684 -10.9684 -10.9590 -10.9590 -10.8986 -10.8986 -10.8682 -10.8682 1.0271 1.0271 1.0392 1.0392 1.4143 1.4143 1.4566 1.4566 1.4881 1.4881 2.1987 2.1987 3.0718 3.0718 3.2734 3.2734 3.6061 3.6061 3.9040 3.9040 k = 0.5150 0.3244 0.7052 ( 12194 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8127 -11.8127 -11.7988 -11.7988 -10.9685 -10.9685 -10.9591 -10.9591 -10.8986 -10.8986 -10.8681 -10.8681 1.0269 1.0269 1.0393 1.0393 1.4137 1.4137 1.4570 1.4570 1.4884 1.4884 2.1996 2.1996 3.0730 3.0730 3.3117 3.3117 3.6064 3.6064 3.8574 3.8574 k = 0.5000 0.3150 0.7198 ( 12186 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8127 -11.8127 -11.7988 -11.7988 -10.9686 -10.9686 -10.9591 -10.9591 -10.8987 -10.8987 -10.8681 -10.8681 1.0268 1.0268 1.0394 1.0394 1.4135 1.4135 1.4572 1.4572 1.4885 1.4885 2.1999 2.1999 3.0732 3.0732 3.3265 3.3265 3.6066 3.6066 3.8399 3.8399 k = 0.5000 0.3150 0.7198 ( 12186 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8127 -11.8127 -11.7988 -11.7988 -10.9686 -10.9686 -10.9591 -10.9591 -10.8987 -10.8987 -10.8681 -10.8681 1.0268 1.0268 1.0394 1.0394 1.4135 1.4135 1.4572 1.4572 1.4885 1.4885 2.1999 2.1999 3.0732 3.0732 3.3265 3.3265 3.6066 3.6066 3.8399 3.8399 k = 0.5126 0.2950 0.7198 ( 12194 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8127 -11.8127 -11.7989 -11.7989 -10.9686 -10.9686 -10.9591 -10.9591 -10.8986 -10.8986 -10.8681 -10.8681 1.0269 1.0269 1.0393 1.0393 1.4137 1.4137 1.4572 1.4572 1.4884 1.4884 2.2007 2.2007 3.0740 3.0740 3.3281 3.3281 3.5954 3.5954 3.8444 3.8444 k = 0.5252 0.2750 0.7198 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8126 -11.8126 -11.7989 -11.7989 -10.9686 -10.9686 -10.9590 -10.9590 -10.8985 -10.8985 -10.8683 -10.8683 1.0272 1.0272 1.0392 1.0392 1.4143 1.4143 1.4572 1.4572 1.4882 1.4882 2.2031 2.2031 3.0761 3.0761 3.3328 3.3328 3.5652 3.5652 3.8555 3.8555 k = 0.5377 0.2551 0.7198 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1186 -27.1186 -27.1161 -27.1161 -11.8125 -11.8125 -11.7991 -11.7991 -10.9687 -10.9687 -10.9590 -10.9590 -10.8982 -10.8982 -10.8685 -10.8685 1.0276 1.0276 1.0390 1.0390 1.4152 1.4152 1.4573 1.4573 1.4878 1.4878 2.2069 2.2069 3.0796 3.0796 3.3405 3.3405 3.5224 3.5224 3.8691 3.8691 k = 0.5503 0.2351 0.7198 ( 12208 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1186 -27.1186 -27.1162 -27.1162 -11.8123 -11.8123 -11.7992 -11.7992 -10.9687 -10.9687 -10.9590 -10.9590 -10.8979 -10.8979 -10.8688 -10.8688 1.0281 1.0281 1.0388 1.0388 1.4165 1.4165 1.4574 1.4574 1.4872 1.4872 2.2123 2.2123 3.0845 3.0845 3.3511 3.3511 3.4723 3.4723 3.8829 3.8829 k = 0.5629 0.2151 0.7198 ( 12214 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1186 -27.1186 -27.1162 -27.1162 -11.8121 -11.8121 -11.7995 -11.7995 -10.9688 -10.9688 -10.9589 -10.9589 -10.8974 -10.8974 -10.8692 -10.8692 1.0288 1.0288 1.0385 1.0385 1.4180 1.4180 1.4575 1.4575 1.4865 1.4865 2.2190 2.2190 3.0908 3.0908 3.3638 3.3638 3.4193 3.4193 3.8964 3.8964 k = 0.5755 0.1952 0.7198 ( 12222 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1185 -27.1185 -27.1163 -27.1163 -11.8118 -11.8118 -11.7998 -11.7998 -10.9689 -10.9689 -10.9588 -10.9588 -10.8969 -10.8969 -10.8698 -10.8698 1.0296 1.0296 1.0381 1.0381 1.4197 1.4197 1.4578 1.4578 1.4856 1.4856 2.2272 2.2272 3.0983 3.0983 3.3567 3.3567 3.3875 3.3875 3.9095 3.9095 k = 0.5880 0.1752 0.7198 ( 12230 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1185 -27.1185 -27.1163 -27.1163 -11.8115 -11.8115 -11.8001 -11.8001 -10.9690 -10.9690 -10.9588 -10.9588 -10.8963 -10.8963 -10.8703 -10.8703 1.0304 1.0304 1.0377 1.0377 1.4214 1.4214 1.4581 1.4581 1.4847 1.4847 2.2365 2.2365 3.1071 3.1071 3.3044 3.3044 3.4038 3.4038 3.9226 3.9226 k = 0.6006 0.1552 0.7198 ( 12232 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1184 -27.1184 -27.1164 -27.1164 -11.8111 -11.8111 -11.8004 -11.8004 -10.9691 -10.9691 -10.9588 -10.9588 -10.8956 -10.8956 -10.8710 -10.8710 1.0313 1.0313 1.0372 1.0372 1.4232 1.4232 1.4585 1.4585 1.4836 1.4836 2.2468 2.2468 3.1170 3.1170 3.2508 3.2508 3.4255 3.4255 3.9162 3.9162 k = 0.6132 0.1353 0.7198 ( 12234 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1183 -27.1183 -27.1165 -27.1165 -11.8107 -11.8107 -11.8008 -11.8008 -10.9691 -10.9691 -10.9587 -10.9587 -10.8948 -10.8948 -10.8718 -10.8718 1.0321 1.0321 1.0368 1.0368 1.4249 1.4249 1.4590 1.4590 1.4825 1.4825 2.2578 2.2578 3.1278 3.1278 3.1995 3.1995 3.4496 3.4496 3.8483 3.8483 k = 0.6258 0.1153 0.7198 ( 12230 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1182 -27.1182 -27.1166 -27.1166 -11.8102 -11.8102 -11.8013 -11.8013 -10.9691 -10.9691 -10.9587 -10.9587 -10.8940 -10.8940 -10.8726 -10.8726 1.0329 1.0329 1.0363 1.0363 1.4265 1.4265 1.4596 1.4596 1.4814 1.4814 2.2691 2.2691 3.1385 3.1385 3.1525 3.1525 3.4752 3.4752 3.7817 3.7817 k = 0.6383 0.0953 0.7198 ( 12228 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1181 -27.1181 -27.1167 -27.1167 -11.8098 -11.8098 -11.8018 -11.8018 -10.9691 -10.9691 -10.9588 -10.9588 -10.8931 -10.8931 -10.8735 -10.8735 1.0334 1.0334 1.0359 1.0359 1.4278 1.4278 1.4601 1.4601 1.4803 1.4803 2.2802 2.2802 3.1075 3.1075 3.1521 3.1521 3.5003 3.5003 3.7196 3.7196 k = 0.6509 0.0754 0.7198 ( 12218 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1180 -27.1180 -27.1168 -27.1168 -11.8092 -11.8092 -11.8023 -11.8023 -10.9691 -10.9691 -10.9588 -10.9588 -10.8921 -10.8921 -10.8744 -10.8744 1.0336 1.0336 1.0358 1.0358 1.4289 1.4289 1.4606 1.4606 1.4793 1.4793 2.2904 2.2904 3.0697 3.0697 3.1639 3.1639 3.5189 3.5189 3.6688 3.6688 k = 0.6635 0.0554 0.7198 ( 12212 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1179 -27.1179 -27.1169 -27.1169 -11.8087 -11.8087 -11.8028 -11.8028 -10.9690 -10.9690 -10.9588 -10.9588 -10.8912 -10.8912 -10.8754 -10.8754 1.0334 1.0334 1.0361 1.0361 1.4297 1.4297 1.4608 1.4608 1.4784 1.4784 2.2990 2.2990 3.0383 3.0383 3.1747 3.1747 3.5152 3.5152 3.6459 3.6459 k = 0.6761 0.0354 0.7198 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1178 -27.1178 -27.1170 -27.1170 -11.8081 -11.8081 -11.8034 -11.8034 -10.9690 -10.9690 -10.9589 -10.9589 -10.8902 -10.8902 -10.8764 -10.8764 1.0328 1.0328 1.0365 1.0365 1.4303 1.4303 1.4607 1.4607 1.4777 1.4777 2.3052 2.3052 3.0145 3.0145 3.1826 3.1826 3.4834 3.4834 3.6586 3.6586 k = 0.6886 0.0155 0.7198 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1177 -27.1177 -27.1171 -27.1171 -11.8075 -11.8075 -11.8040 -11.8040 -10.9688 -10.9688 -10.9590 -10.9590 -10.8893 -10.8893 -10.8773 -10.8773 1.0322 1.0322 1.0370 1.0370 1.4307 1.4307 1.4601 1.4601 1.4771 1.4771 2.3082 2.3082 2.9991 2.9991 3.1845 3.1845 3.4442 3.4442 3.6891 3.6891 k = 0.3114-0.4943 0.8070 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1177 -27.1177 -27.1171 -27.1171 -11.8075 -11.8075 -11.8040 -11.8040 -10.9688 -10.9688 -10.9590 -10.9590 -10.8893 -10.8893 -10.8773 -10.8773 1.0322 1.0322 1.0370 1.0370 1.4307 1.4307 1.4601 1.4601 1.4771 1.4771 2.3082 2.3082 2.9991 2.9991 3.1845 3.1845 3.4442 3.4442 3.6891 3.6891 k = 0.2989-0.4745 0.8070 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1176 -27.1176 -27.1172 -27.1172 -11.8068 -11.8068 -11.8046 -11.8046 -10.9687 -10.9687 -10.9591 -10.9591 -10.8885 -10.8885 -10.8782 -10.8782 1.0315 1.0315 1.0373 1.0373 1.4310 1.4310 1.4591 1.4591 1.4767 1.4767 2.3074 2.3074 2.9929 2.9929 3.1756 3.1756 3.4133 3.4133 3.7260 3.7260 k = 0.2864-0.4547 0.8070 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1175 -27.1175 -27.1173 -27.1173 -11.8062 -11.8062 -11.8052 -11.8052 -10.9685 -10.9685 -10.9591 -10.9591 -10.8878 -10.8878 -10.8789 -10.8789 1.0308 1.0308 1.0375 1.0375 1.4311 1.4311 1.4577 1.4577 1.4763 1.4763 2.3027 2.3027 2.9959 2.9959 3.1525 3.1525 3.3973 3.3973 3.7661 3.7661 k = 0.2740-0.4350 0.8070 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1175 -27.1175 -27.1173 -27.1173 -11.8059 -11.8059 -11.8055 -11.8055 -10.9684 -10.9684 -10.9592 -10.9592 -10.8875 -10.8875 -10.8794 -10.8794 1.0302 1.0302 1.0376 1.0376 1.4310 1.4310 1.4559 1.4559 1.4759 1.4759 2.2943 2.2943 3.0078 3.0078 3.1160 3.1160 3.3964 3.3964 3.8080 3.8080 k = 0.2615-0.4152 0.8070 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1176 -27.1176 -27.1172 -27.1172 -11.8065 -11.8065 -11.8049 -11.8049 -10.9682 -10.9682 -10.9592 -10.9592 -10.8877 -10.8877 -10.8794 -10.8794 1.0295 1.0295 1.0377 1.0377 1.4309 1.4309 1.4538 1.4538 1.4754 1.4754 2.2825 2.2825 3.0279 3.0279 3.0711 3.0711 3.4065 3.4065 3.8505 3.8505 k = 0.2491-0.3954 0.8070 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1177 -27.1177 -27.1171 -27.1171 -11.8071 -11.8071 -11.8042 -11.8042 -10.9680 -10.9680 -10.9592 -10.9592 -10.8882 -10.8882 -10.8790 -10.8790 1.0289 1.0289 1.0376 1.0376 1.4307 1.4307 1.4514 1.4514 1.4747 1.4747 2.2682 2.2682 3.0195 3.0195 3.0577 3.0577 3.4236 3.4236 3.8928 3.8928 k = 0.2366-0.3756 0.8070 ( 12188 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1178 -27.1178 -27.1170 -27.1170 -11.8077 -11.8077 -11.8035 -11.8035 -10.9678 -10.9678 -10.9592 -10.9592 -10.8891 -10.8891 -10.8784 -10.8784 1.0284 1.0284 1.0375 1.0375 1.4303 1.4303 1.4489 1.4489 1.4740 1.4740 2.2520 2.2520 2.9685 2.9685 3.0921 3.0921 3.4452 3.4452 3.9340 3.9340 k = 0.2242-0.3559 0.8070 ( 12194 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1179 -27.1179 -27.1168 -27.1168 -11.8083 -11.8083 -11.8029 -11.8029 -10.9676 -10.9676 -10.9592 -10.9592 -10.8902 -10.8902 -10.8775 -10.8775 1.0278 1.0278 1.0372 1.0372 1.4297 1.4297 1.4464 1.4464 1.4730 1.4730 2.2347 2.2347 2.9167 2.9167 3.1328 3.1328 3.4699 3.4699 3.9732 3.9732 k = 0.2117-0.3361 0.8070 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1181 -27.1181 -27.1167 -27.1167 -11.8089 -11.8089 -11.8022 -11.8022 -10.9675 -10.9675 -10.9591 -10.9591 -10.8915 -10.8915 -10.8766 -10.8766 1.0274 1.0274 1.0369 1.0369 1.4288 1.4288 1.4440 1.4440 1.4720 1.4720 2.2170 2.2170 2.8654 2.8654 3.1786 3.1786 3.4968 3.4968 4.0093 4.0093 k = 0.1993-0.3163 0.8070 ( 12212 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1182 -27.1182 -27.1166 -27.1166 -11.8096 -11.8096 -11.8016 -11.8016 -10.9673 -10.9673 -10.9589 -10.9589 -10.8928 -10.8928 -10.8756 -10.8756 1.0269 1.0269 1.0365 1.0365 1.4273 1.4273 1.4420 1.4420 1.4708 1.4708 2.1993 2.1993 2.8154 2.8154 3.2286 3.2286 3.5255 3.5255 4.0414 4.0414 k = 0.1868-0.2966 0.8070 ( 12220 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1183 -27.1183 -27.1165 -27.1165 -11.8101 -11.8101 -11.8009 -11.8009 -10.9672 -10.9672 -10.9587 -10.9587 -10.8942 -10.8942 -10.8746 -10.8746 1.0266 1.0266 1.0360 1.0360 1.4251 1.4251 1.4406 1.4406 1.4697 1.4697 2.1820 2.1820 2.7669 2.7669 3.2822 3.2822 3.5555 3.5555 4.0687 4.0687 k = 0.1744-0.2768 0.8070 ( 12232 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1184 -27.1184 -27.1164 -27.1164 -11.8107 -11.8107 -11.8003 -11.8003 -10.9671 -10.9671 -10.9584 -10.9584 -10.8955 -10.8955 -10.8736 -10.8736 1.0262 1.0262 1.0355 1.0355 1.4222 1.4222 1.4398 1.4398 1.4685 1.4685 2.1655 2.1655 2.7204 2.7204 3.3387 3.3387 3.5866 3.5866 4.0906 4.0906 k = 0.1619-0.2570 0.8070 ( 12234 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1185 -27.1185 -27.1163 -27.1163 -11.8112 -11.8112 -11.7997 -11.7997 -10.9670 -10.9670 -10.9581 -10.9581 -10.8969 -10.8969 -10.8726 -10.8726 1.0260 1.0260 1.0349 1.0349 1.4188 1.4188 1.4395 1.4395 1.4673 1.4673 2.1500 2.1500 2.6760 2.6760 3.3975 3.3975 3.6186 3.6186 4.1069 4.1069 k = 0.1494-0.2372 0.8070 ( 12232 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1186 -27.1186 -27.1162 -27.1162 -11.8118 -11.8118 -11.7991 -11.7991 -10.9670 -10.9670 -10.9578 -10.9578 -10.8983 -10.8983 -10.8717 -10.8717 1.0258 1.0258 1.0344 1.0344 1.4151 1.4151 1.4395 1.4395 1.4663 1.4663 2.1355 2.1355 2.6340 2.6340 3.4583 3.4583 3.6512 3.6512 4.1177 4.1177 k = 0.1370-0.2175 0.8070 ( 12222 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8122 -11.8122 -11.7986 -11.7986 -10.9669 -10.9669 -10.9574 -10.9574 -10.8996 -10.8996 -10.8708 -10.8708 1.0257 1.0257 1.0338 1.0338 1.4112 1.4112 1.4399 1.4399 1.4653 1.4653 2.1222 2.1222 2.5946 2.5946 3.5204 3.5204 3.6843 3.6843 4.1235 4.1235 k = 0.1245-0.1977 0.8070 ( 12222 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1188 -27.1188 -27.1160 -27.1160 -11.8127 -11.8127 -11.7981 -11.7981 -10.9669 -10.9669 -10.9570 -10.9570 -10.9008 -10.9008 -10.8700 -10.8700 1.0256 1.0256 1.0331 1.0331 1.4074 1.4074 1.4404 1.4404 1.4643 1.4643 2.1102 2.1102 2.5579 2.5579 3.5836 3.5836 3.7176 3.7176 4.1250 4.1250 k = 0.1121-0.1779 0.8070 ( 12222 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1189 -27.1189 -27.1159 -27.1159 -11.8131 -11.8131 -11.7977 -11.7977 -10.9669 -10.9669 -10.9566 -10.9566 -10.9020 -10.9020 -10.8692 -10.8692 1.0255 1.0255 1.0325 1.0325 1.4036 1.4036 1.4411 1.4411 1.4635 1.4635 2.0994 2.0994 2.5240 2.5240 3.6473 3.6473 3.7509 3.7509 4.1228 4.1228 k = 0.0996-0.1582 0.8070 ( 12214 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1190 -27.1190 -27.1158 -27.1158 -11.8135 -11.8135 -11.7972 -11.7972 -10.9669 -10.9669 -10.9562 -10.9562 -10.9031 -10.9031 -10.8685 -10.8685 1.0255 1.0255 1.0319 1.0319 1.4000 1.4000 1.4418 1.4418 1.4628 1.4628 2.0899 2.0899 2.4932 2.4932 3.7111 3.7111 3.7840 3.7840 4.1177 4.1177 k = 0.0872-0.1384 0.8070 ( 12202 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1191 -27.1191 -27.1157 -27.1157 -11.8138 -11.8138 -11.7968 -11.7968 -10.9669 -10.9669 -10.9558 -10.9558 -10.9041 -10.9041 -10.8679 -10.8679 1.0255 1.0255 1.0314 1.0314 1.3966 1.3966 1.4425 1.4425 1.4623 1.4623 2.0815 2.0815 2.4656 2.4656 3.7742 3.7742 3.8170 3.8170 4.1100 4.1100 k = 0.0747-0.1186 0.8070 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1191 -27.1191 -27.1157 -27.1157 -11.8141 -11.8141 -11.7965 -11.7965 -10.9669 -10.9669 -10.9555 -10.9555 -10.9051 -10.9051 -10.8674 -10.8674 1.0255 1.0255 1.0309 1.0309 1.3936 1.3936 1.4432 1.4432 1.4618 1.4618 2.0744 2.0744 2.4414 2.4414 3.8341 3.8341 3.8519 3.8519 4.1003 4.1003 k = 0.0623-0.0989 0.8070 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1156 -27.1156 -11.8144 -11.8144 -11.7962 -11.7962 -10.9669 -10.9669 -10.9551 -10.9551 -10.9059 -10.9059 -10.8669 -10.8669 1.0255 1.0255 1.0304 1.0304 1.3910 1.3910 1.4438 1.4438 1.4615 1.4615 2.0685 2.0685 2.4206 2.4206 3.8751 3.8751 3.9032 3.9032 4.0888 4.0888 k = 0.0498-0.0791 0.8070 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1156 -27.1156 -11.8146 -11.8146 -11.7960 -11.7960 -10.9669 -10.9669 -10.9549 -10.9549 -10.9065 -10.9065 -10.8665 -10.8665 1.0255 1.0255 1.0300 1.0300 1.3888 1.3888 1.4443 1.4443 1.4613 1.4613 2.0637 2.0637 2.4034 2.4034 3.9055 3.9055 3.9618 3.9618 4.0756 4.0756 k = 0.0374-0.0593 0.8070 ( 12188 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1155 -27.1155 -11.8148 -11.8148 -11.7958 -11.7958 -10.9669 -10.9669 -10.9546 -10.9546 -10.9071 -10.9071 -10.8662 -10.8662 1.0255 1.0255 1.0297 1.0297 1.3870 1.3870 1.4448 1.4448 1.4612 1.4612 2.0600 2.0600 2.3899 2.3899 3.9334 3.9334 4.0179 4.0179 4.0608 4.0608 k = 0.0249-0.0395 0.8070 ( 12188 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1155 -27.1155 -11.8149 -11.8149 -11.7957 -11.7957 -10.9669 -10.9669 -10.9545 -10.9545 -10.9074 -10.9074 -10.8660 -10.8660 1.0255 1.0255 1.0295 1.0295 1.3858 1.3858 1.4451 1.4451 1.4611 1.4611 2.0574 2.0574 2.3801 2.3801 3.9594 3.9594 4.0440 4.0440 4.0685 4.0685 k = 0.0125-0.0198 0.8070 ( 12196 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1155 -27.1155 -11.8149 -11.8149 -11.7956 -11.7956 -10.9669 -10.9669 -10.9544 -10.9544 -10.9077 -10.9077 -10.8659 -10.8659 1.0255 1.0255 1.0294 1.0294 1.3850 1.3850 1.4452 1.4452 1.4610 1.4610 2.0558 2.0558 2.3743 2.3743 3.9834 3.9834 4.0258 4.0258 4.1071 4.1071 k = 0.0000 0.0000 0.8070 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1155 -27.1155 -11.8150 -11.8150 -11.7956 -11.7956 -10.9669 -10.9669 -10.9543 -10.9543 -10.9078 -10.9078 -10.8658 -10.8658 1.0255 1.0255 1.0293 1.0293 1.3847 1.3847 1.4453 1.4453 1.4610 1.4610 2.0553 2.0553 2.3723 2.3723 4.0038 4.0038 4.0074 4.0074 4.1228 4.1228 k = 0.0000 0.0000 0.8070 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1155 -27.1155 -11.8150 -11.8150 -11.7956 -11.7956 -10.9669 -10.9669 -10.9543 -10.9543 -10.9078 -10.9078 -10.8658 -10.8658 1.0255 1.0255 1.0293 1.0293 1.3847 1.3847 1.4453 1.4453 1.4610 1.4610 2.0553 2.0553 2.3723 2.3723 4.0038 4.0038 4.0074 4.0074 4.1228 4.1228 k = 0.0195 0.0123 0.8070 ( 12189 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1155 -27.1155 -11.8150 -11.8150 -11.7956 -11.7956 -10.9669 -10.9669 -10.9544 -10.9544 -10.9077 -10.9077 -10.8658 -10.8658 1.0255 1.0255 1.0294 1.0294 1.3850 1.3850 1.4452 1.4452 1.4611 1.4611 2.0557 2.0557 2.3742 2.3742 3.9974 3.9974 4.0043 4.0043 4.1232 4.1232 k = 0.0391 0.0246 0.8070 ( 12196 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1155 -27.1155 -11.8149 -11.8149 -11.7956 -11.7956 -10.9669 -10.9669 -10.9544 -10.9544 -10.9076 -10.9076 -10.8659 -10.8659 1.0257 1.0257 1.0294 1.0294 1.3857 1.3857 1.4450 1.4450 1.4613 1.4613 2.0568 2.0568 2.3798 2.3798 3.9796 3.9796 3.9944 3.9944 4.1240 4.1240 k = 0.0586 0.0369 0.8070 ( 12191 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1193 -27.1193 -27.1155 -27.1155 -11.8149 -11.8149 -11.7957 -11.7957 -10.9669 -10.9669 -10.9545 -10.9545 -10.9074 -10.9074 -10.8660 -10.8660 1.0260 1.0260 1.0295 1.0295 1.3869 1.3869 1.4446 1.4446 1.4617 1.4617 2.0588 2.0588 2.3891 2.3891 3.9523 3.9523 3.9788 3.9788 4.1245 4.1245 k = 0.0781 0.0492 0.8070 ( 12183 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1155 -27.1155 -11.8148 -11.8148 -11.7958 -11.7958 -10.9669 -10.9669 -10.9547 -10.9547 -10.9071 -10.9071 -10.8660 -10.8660 1.0263 1.0263 1.0296 1.0296 1.3886 1.3886 1.4440 1.4440 1.4621 1.4621 2.0615 2.0615 2.4021 2.4021 3.9167 3.9167 3.9589 3.9589 4.1240 4.1240 k = 0.0976 0.0615 0.8070 ( 12199 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1156 -27.1156 -11.8147 -11.8147 -11.7959 -11.7959 -10.9669 -10.9669 -10.9549 -10.9549 -10.9067 -10.9067 -10.8662 -10.8662 1.0268 1.0268 1.0297 1.0297 1.3907 1.3907 1.4433 1.4433 1.4627 1.4627 2.0651 2.0651 2.4186 2.4186 3.8743 3.8743 3.9362 3.9362 4.1225 4.1225 k = 0.1172 0.0738 0.8070 ( 12203 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1156 -27.1156 -11.8145 -11.8145 -11.7960 -11.7960 -10.9669 -10.9669 -10.9551 -10.9551 -10.9063 -10.9063 -10.8663 -10.8663 1.0273 1.0273 1.0298 1.0298 1.3933 1.3933 1.4426 1.4426 1.4635 1.4635 2.0694 2.0694 2.4386 2.4386 3.8263 3.8263 3.9117 3.9117 4.1198 4.1198 k = 0.1367 0.0861 0.8070 ( 12211 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1156 -27.1156 -11.8144 -11.8144 -11.7962 -11.7962 -10.9669 -10.9669 -10.9554 -10.9554 -10.9058 -10.9058 -10.8664 -10.8664 1.0278 1.0278 1.0300 1.0300 1.3961 1.3961 1.4418 1.4418 1.4643 1.4643 2.0747 2.0747 2.4620 2.4620 3.7738 3.7738 3.8861 3.8861 4.1162 4.1162 k = 0.1562 0.0984 0.8070 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1191 -27.1191 -27.1157 -27.1157 -11.8142 -11.8142 -11.7964 -11.7964 -10.9670 -10.9670 -10.9557 -10.9557 -10.9052 -10.9052 -10.8666 -10.8666 1.0284 1.0284 1.0302 1.0302 1.3994 1.3994 1.4409 1.4409 1.4653 1.4653 2.0808 2.0808 2.4886 2.4886 3.7179 3.7179 3.8600 3.8600 4.1117 4.1117 k = 0.1757 0.1107 0.8070 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1191 -27.1191 -27.1157 -27.1157 -11.8141 -11.8141 -11.7966 -11.7966 -10.9670 -10.9670 -10.9559 -10.9559 -10.9047 -10.9047 -10.8668 -10.8668 1.0290 1.0290 1.0305 1.0305 1.4028 1.4028 1.4401 1.4401 1.4665 1.4665 2.0877 2.0877 2.5183 2.5183 3.6597 3.6597 3.8339 3.8339 4.1065 4.1065 k = 0.1953 0.1230 0.8070 ( 12208 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1191 -27.1191 -27.1157 -27.1157 -11.8139 -11.8139 -11.7968 -11.7968 -10.9670 -10.9670 -10.9562 -10.9562 -10.9041 -10.9041 -10.8670 -10.8670 1.0295 1.0295 1.0309 1.0309 1.4064 1.4064 1.4394 1.4394 1.4677 1.4677 2.0954 2.0954 2.5509 2.5509 3.5998 3.5998 3.8081 3.8081 4.1006 4.1006 k = 0.2148 0.1353 0.8070 ( 12215 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1190 -27.1190 -27.1158 -27.1158 -11.8136 -11.8136 -11.7970 -11.7970 -10.9670 -10.9670 -10.9565 -10.9565 -10.9034 -10.9034 -10.8672 -10.8672 1.0298 1.0298 1.0315 1.0315 1.4101 1.4101 1.4388 1.4388 1.4690 1.4690 2.1040 2.1040 2.5864 2.5864 3.5393 3.5393 3.7830 3.7830 4.0943 4.0943 k = 0.2343 0.1476 0.8070 ( 12213 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1190 -27.1190 -27.1158 -27.1158 -11.8134 -11.8134 -11.7972 -11.7972 -10.9670 -10.9670 -10.9568 -10.9568 -10.9028 -10.9028 -10.8674 -10.8674 1.0300 1.0300 1.0322 1.0322 1.4136 1.4136 1.4384 1.4384 1.4705 1.4705 2.1132 2.1132 2.6245 2.6245 3.4789 3.4789 3.7588 3.7588 4.0878 4.0878 k = 0.2539 0.1599 0.8070 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1190 -27.1190 -27.1159 -27.1159 -11.8132 -11.8132 -11.7975 -11.7975 -10.9670 -10.9670 -10.9571 -10.9571 -10.9022 -10.9022 -10.8676 -10.8676 1.0302 1.0302 1.0330 1.0330 1.4168 1.4168 1.4383 1.4383 1.4721 1.4721 2.1229 2.1229 2.6650 2.6650 3.4194 3.4194 3.7356 3.7356 4.0810 4.0810 k = 0.2734 0.1722 0.8070 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1189 -27.1189 -27.1159 -27.1159 -11.8130 -11.8130 -11.7977 -11.7977 -10.9671 -10.9671 -10.9573 -10.9573 -10.9015 -10.9015 -10.8679 -10.8679 1.0303 1.0303 1.0337 1.0337 1.4195 1.4195 1.4388 1.4388 1.4737 1.4737 2.1330 2.1330 2.7076 2.7076 3.3616 3.3616 3.7136 3.7136 4.0743 4.0743 k = 0.2929 0.1845 0.8070 ( 12190 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1189 -27.1189 -27.1160 -27.1160 -11.8128 -11.8128 -11.7979 -11.7979 -10.9671 -10.9671 -10.9575 -10.9575 -10.9009 -10.9009 -10.8681 -10.8681 1.0303 1.0303 1.0345 1.0345 1.4215 1.4215 1.4399 1.4399 1.4754 1.4754 2.1433 2.1433 2.7521 2.7521 3.3064 3.3064 3.6931 3.6931 4.0678 4.0678 k = 0.3124 0.1968 0.8070 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1188 -27.1188 -27.1160 -27.1160 -11.8126 -11.8126 -11.7981 -11.7981 -10.9671 -10.9671 -10.9577 -10.9577 -10.9004 -10.9004 -10.8683 -10.8683 1.0303 1.0303 1.0352 1.0352 1.4226 1.4226 1.4415 1.4415 1.4771 1.4771 2.1532 2.1532 2.7979 2.7979 3.2549 3.2549 3.6740 3.6740 4.0617 4.0617 k = 0.3320 0.2091 0.8070 ( 12197 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1188 -27.1188 -27.1161 -27.1161 -11.8124 -11.8124 -11.7983 -11.7983 -10.9671 -10.9671 -10.9579 -10.9579 -10.8999 -10.8999 -10.8684 -10.8684 1.0302 1.0302 1.0359 1.0359 1.4230 1.4230 1.4437 1.4437 1.4789 1.4789 2.1624 2.1624 2.8441 2.8441 3.2086 3.2086 3.6566 3.6566 4.0561 4.0561 k = 0.3515 0.2214 0.8070 ( 12186 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1188 -27.1188 -27.1161 -27.1161 -11.8122 -11.8122 -11.7984 -11.7984 -10.9671 -10.9671 -10.9580 -10.9580 -10.8994 -10.8994 -10.8686 -10.8686 1.0301 1.0301 1.0366 1.0366 1.4228 1.4228 1.4460 1.4460 1.4807 1.4807 2.1704 2.1704 2.8892 2.8892 3.1697 3.1697 3.6409 3.6409 4.0514 4.0514 k = 0.3710 0.2337 0.8070 ( 12174 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1161 -27.1161 -11.8120 -11.8120 -11.7985 -11.7985 -10.9672 -10.9672 -10.9581 -10.9581 -10.8990 -10.8990 -10.8687 -10.8687 1.0300 1.0300 1.0372 1.0372 1.4223 1.4223 1.4483 1.4483 1.4823 1.4823 2.1764 2.1764 2.9301 2.9301 3.1420 3.1420 3.6270 3.6270 4.0476 4.0476 k = 0.3905 0.2460 0.8070 ( 12186 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1162 -27.1162 -11.8119 -11.8119 -11.7986 -11.7986 -10.9672 -10.9672 -10.9581 -10.9581 -10.8987 -10.8987 -10.8688 -10.8688 1.0297 1.0297 1.0378 1.0378 1.4215 1.4215 1.4504 1.4504 1.4839 1.4839 2.1797 2.1797 2.9605 2.9605 3.1321 3.1321 3.6150 3.6150 4.0450 4.0450 k = 0.4101 0.2583 0.8070 ( 12185 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1187 -27.1187 -27.1162 -27.1162 -11.8118 -11.8118 -11.7986 -11.7986 -10.9672 -10.9672 -10.9581 -10.9581 -10.8985 -10.8985 -10.8688 -10.8688 1.0294 1.0294 1.0383 1.0383 1.4205 1.4205 1.4523 1.4523 1.4852 1.4852 2.1796 2.1796 2.9750 2.9750 3.1460 3.1460 3.6049 3.6049 4.0438 4.0438 k = 0.5000 0.3150-0.0873 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1213 -27.1213 -27.1203 -27.1203 -11.7843 -11.7843 -11.7776 -11.7776 -10.9229 -10.9229 -10.9150 -10.9150 -10.8822 -10.8822 -10.8740 -10.8740 0.9658 0.9658 1.0585 1.0585 1.1279 1.1279 1.4094 1.4094 1.4254 1.4254 1.5090 1.5090 1.5559 1.5559 2.4970 2.4970 3.1235 3.1235 4.7606 4.7606 k = 0.5124 0.2953-0.0873 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1213 -27.1213 -27.1203 -27.1203 -11.7842 -11.7842 -11.7777 -11.7777 -10.9230 -10.9230 -10.9149 -10.9149 -10.8823 -10.8823 -10.8739 -10.8739 0.9662 0.9662 1.0584 1.0584 1.1282 1.1282 1.4051 1.4051 1.4313 1.4313 1.5091 1.5091 1.5560 1.5560 2.4810 2.4810 3.1407 3.1407 4.7596 4.7596 k = 0.5248 0.2756-0.0873 ( 12194 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1203 -27.1203 -11.7841 -11.7841 -11.7778 -11.7778 -10.9232 -10.9232 -10.9145 -10.9145 -10.8827 -10.8827 -10.8737 -10.8737 0.9677 0.9677 1.0584 1.0584 1.1292 1.1292 1.3980 1.3980 1.4428 1.4428 1.5094 1.5094 1.5568 1.5568 2.4375 2.4375 3.1877 3.1877 4.7567 4.7567 k = 0.5372 0.2560-0.0873 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1203 -27.1203 -11.7839 -11.7839 -11.7780 -11.7780 -10.9235 -10.9235 -10.9139 -10.9139 -10.8834 -10.8834 -10.8734 -10.8734 0.9701 0.9701 1.0584 1.0584 1.1311 1.1311 1.3912 1.3912 1.4564 1.4564 1.5099 1.5099 1.5582 1.5582 2.3757 2.3757 3.2554 3.2554 4.7518 4.7518 k = 0.5495 0.2363-0.0873 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1203 -27.1203 -11.7837 -11.7837 -11.7782 -11.7782 -10.9238 -10.9238 -10.9131 -10.9131 -10.8842 -10.8842 -10.8730 -10.8730 0.9731 0.9731 1.0584 1.0584 1.1339 1.1339 1.3849 1.3849 1.4711 1.4711 1.5109 1.5109 1.5608 1.5608 2.3037 2.3037 3.3358 3.3358 4.7449 4.7449 k = 0.5619 0.2166-0.0873 ( 12190 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1211 -27.1211 -27.1204 -27.1204 -11.7833 -11.7833 -11.7786 -11.7786 -10.9242 -10.9242 -10.9121 -10.9121 -10.8852 -10.8852 -10.8726 -10.8726 0.9766 0.9766 1.0584 1.0584 1.1379 1.1379 1.3789 1.3789 1.4853 1.4853 1.5128 1.5128 1.5658 1.5658 2.2265 2.2265 3.4238 3.4238 4.7357 4.7357 k = 0.5743 0.1970-0.0873 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1211 -27.1211 -27.1204 -27.1204 -11.7830 -11.7830 -11.7789 -11.7789 -10.9246 -10.9246 -10.9111 -10.9111 -10.8863 -10.8863 -10.8722 -10.8722 0.9802 0.9802 1.0585 1.0585 1.1434 1.1434 1.3728 1.3728 1.4962 1.4962 1.5164 1.5164 1.5749 1.5749 2.1478 2.1478 3.5161 3.5161 4.7243 4.7243 k = 0.5867 0.1773-0.0873 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1210 -27.1210 -27.1205 -27.1205 -11.7825 -11.7825 -11.7794 -11.7794 -10.9249 -10.9249 -10.9099 -10.9099 -10.8875 -10.8875 -10.8718 -10.8718 0.9838 0.9838 1.0586 1.0586 1.1505 1.1505 1.3665 1.3665 1.5021 1.5021 1.5212 1.5212 1.5904 1.5904 2.0697 2.0697 3.6106 3.6106 4.7104 4.7104 k = 0.5991 0.1577-0.0873 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1209 -27.1209 -27.1206 -27.1206 -11.7820 -11.7820 -11.7799 -11.7799 -10.9252 -10.9252 -10.9087 -10.9087 -10.8888 -10.8888 -10.8714 -10.8714 0.9870 0.9870 1.0588 1.0588 1.1591 1.1591 1.3593 1.3593 1.5048 1.5048 1.5249 1.5249 1.6125 1.6125 1.9942 1.9942 3.7057 3.7057 4.6939 4.6939 k = 0.6115 0.1380-0.0873 ( 12202 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1208 -27.1208 -27.1207 -27.1207 -11.7815 -11.7815 -11.7803 -11.7803 -10.9255 -10.9255 -10.9074 -10.9074 -10.8901 -10.8901 -10.8711 -10.8711 0.9897 0.9897 1.0589 1.0589 1.1690 1.1690 1.3511 1.3511 1.5064 1.5064 1.5264 1.5264 1.6400 1.6400 1.9234 1.9234 3.8002 3.8002 4.6746 4.6746 k = 0.6239 0.1183-0.0873 ( 12202 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1208 -27.1208 -27.1208 -27.1208 -11.7815 -11.7815 -11.7804 -11.7804 -10.9258 -10.9258 -10.9060 -10.9060 -10.8915 -10.8915 -10.8708 -10.8708 0.9917 0.9917 1.0591 1.0591 1.1790 1.1790 1.3415 1.3415 1.5075 1.5075 1.5264 1.5264 1.6712 1.6712 1.8594 1.8594 3.8928 3.8928 4.6525 4.6525 k = 0.6363 0.0987-0.0873 ( 12196 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1209 -27.1209 -27.1207 -27.1207 -11.7820 -11.7820 -11.7798 -11.7798 -10.9260 -10.9260 -10.9046 -10.9046 -10.8930 -10.8930 -10.8706 -10.8706 0.9931 0.9931 1.0592 1.0592 1.1873 1.1873 1.3312 1.3312 1.5082 1.5082 1.5255 1.5255 1.7032 1.7032 1.8064 1.8064 3.9822 3.9822 4.6275 4.6275 k = 0.6486 0.0790-0.0873 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1210 -27.1210 -27.1205 -27.1205 -11.7827 -11.7827 -11.7791 -11.7791 -10.9262 -10.9262 -10.9032 -10.9032 -10.8945 -10.8945 -10.8704 -10.8704 0.9936 0.9936 1.0592 1.0592 1.1898 1.1898 1.3227 1.3227 1.5081 1.5081 1.5243 1.5243 1.7212 1.7212 1.7806 1.7806 4.0670 4.0670 4.5996 4.5996 k = 0.3514-0.5578 0.0000 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1210 -27.1210 -27.1205 -27.1205 -11.7827 -11.7827 -11.7791 -11.7791 -10.9262 -10.9262 -10.9032 -10.9032 -10.8945 -10.8945 -10.8704 -10.8704 0.9936 0.9936 1.0592 1.0592 1.1898 1.1898 1.3227 1.3227 1.5081 1.5081 1.5243 1.5243 1.7212 1.7212 1.7806 1.7806 4.0670 4.0670 4.5996 4.5996 k = 0.3388-0.5379-0.0000 ( 12194 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1211 -27.1211 -27.1204 -27.1204 -11.7835 -11.7835 -11.7783 -11.7783 -10.9263 -10.9263 -10.9017 -10.9017 -10.8960 -10.8960 -10.8702 -10.8702 0.9931 0.9931 1.0590 1.0590 1.1811 1.1811 1.3199 1.3199 1.5066 1.5066 1.5241 1.5241 1.7031 1.7031 1.8053 1.8053 4.1461 4.1461 4.5685 4.5685 k = 0.3263-0.5179 0.0000 ( 12186 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1203 -27.1203 -11.7843 -11.7843 -11.7774 -11.7774 -10.9264 -10.9264 -10.9003 -10.9003 -10.8974 -10.8974 -10.8700 -10.8700 0.9909 0.9909 1.0584 1.0584 1.1587 1.1587 1.3256 1.3256 1.5038 1.5038 1.5257 1.5257 1.6823 1.6823 1.8476 1.8476 4.2160 4.2160 4.5346 4.5346 k = 0.3137-0.4980-0.0000 ( 12184 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1213 -27.1213 -27.1202 -27.1202 -11.7852 -11.7852 -11.7765 -11.7765 -10.9265 -10.9265 -10.8995 -10.8995 -10.8982 -10.8982 -10.8699 -10.8699 0.9858 0.9858 1.0570 1.0570 1.1267 1.1267 1.3374 1.3374 1.5005 1.5005 1.5288 1.5288 1.6703 1.6703 1.8952 1.8952 4.2739 4.2739 4.4983 4.4983 k = 0.3012-0.4781 0.0000 ( 12180 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1215 -27.1215 -27.1200 -27.1200 -11.7860 -11.7860 -11.7756 -11.7756 -10.9266 -10.9266 -10.9007 -10.9007 -10.8971 -10.8971 -10.8698 -10.8698 0.9742 0.9742 1.0534 1.0534 1.0945 1.0945 1.3518 1.3518 1.4976 1.4976 1.5329 1.5329 1.6679 1.6679 1.9461 1.9461 4.3176 4.3176 4.4600 4.4600 k = 0.2886-0.4582-0.0000 ( 12170 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1216 -27.1216 -27.1199 -27.1199 -11.7870 -11.7870 -11.7747 -11.7747 -10.9267 -10.9267 -10.9022 -10.9022 -10.8956 -10.8956 -10.8697 -10.8697 0.9499 0.9499 1.0443 1.0443 1.0748 1.0748 1.3662 1.3662 1.4954 1.4954 1.5374 1.5374 1.6750 1.6750 2.0000 2.0000 4.3465 4.3465 4.4200 4.4200 k = 0.2761-0.4383-0.0000 ( 12180 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1217 -27.1217 -27.1198 -27.1198 -11.7879 -11.7879 -11.7737 -11.7737 -10.9267 -10.9267 -10.9037 -10.9037 -10.8942 -10.8942 -10.8696 -10.8696 0.9103 0.9103 1.0343 1.0343 1.0684 1.0684 1.3790 1.3790 1.4940 1.4940 1.5416 1.5416 1.6916 1.6916 2.0564 2.0564 4.3619 4.3619 4.3794 4.3794 k = 0.2635-0.4183-0.0000 ( 12164 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1219 -27.1219 -27.1196 -27.1196 -11.7888 -11.7888 -11.7727 -11.7727 -10.9268 -10.9268 -10.9051 -10.9051 -10.8928 -10.8928 -10.8695 -10.8695 0.8610 0.8610 1.0286 1.0286 1.0663 1.0663 1.3896 1.3896 1.4933 1.4933 1.5451 1.5451 1.7172 1.7172 2.1153 2.1153 4.3356 4.3356 4.3699 4.3699 k = 0.2510-0.3984-0.0000 ( 12158 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1220 -27.1220 -27.1195 -27.1195 -11.7898 -11.7898 -11.7717 -11.7717 -10.9269 -10.9269 -10.9065 -10.9065 -10.8914 -10.8914 -10.8694 -10.8694 0.8075 0.8075 1.0258 1.0258 1.0654 1.0654 1.3981 1.3981 1.4930 1.4930 1.5477 1.5477 1.7511 1.7511 2.1765 2.1765 4.2932 4.2932 4.3698 4.3698 k = 0.2384-0.3785-0.0000 ( 12161 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1222 -27.1222 -27.1193 -27.1193 -11.7907 -11.7907 -11.7707 -11.7707 -10.9271 -10.9271 -10.9078 -10.9078 -10.8901 -10.8901 -10.8692 -10.8692 0.7528 0.7528 1.0245 1.0245 1.0649 1.0649 1.4047 1.4047 1.4929 1.4929 1.5496 1.5496 1.7923 1.7923 2.2398 2.2398 4.2507 4.2507 4.3658 4.3658 k = 0.2259-0.3586-0.0000 ( 12161 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1223 -27.1223 -27.1192 -27.1192 -11.7917 -11.7917 -11.7697 -11.7697 -10.9272 -10.9272 -10.9090 -10.9090 -10.8889 -10.8889 -10.8691 -10.8691 0.6985 0.6985 1.0240 1.0240 1.0646 1.0646 1.4100 1.4100 1.4931 1.4931 1.5509 1.5509 1.8396 1.8396 2.3052 2.3052 4.2085 4.2085 4.3596 4.3596 k = 0.2133-0.3387 0.0000 ( 12159 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1224 -27.1224 -27.1191 -27.1191 -11.7926 -11.7926 -11.7687 -11.7687 -10.9275 -10.9275 -10.9101 -10.9101 -10.8878 -10.8878 -10.8689 -10.8689 0.6453 0.6453 1.0241 1.0241 1.0645 1.0645 1.4143 1.4143 1.4932 1.4932 1.5519 1.5519 1.8922 1.8922 2.3726 2.3726 4.1670 4.1670 4.3520 4.3520 k = 0.2008-0.3187-0.0000 ( 12165 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1226 -27.1226 -27.1189 -27.1189 -11.7935 -11.7935 -11.7677 -11.7677 -10.9277 -10.9277 -10.9111 -10.9111 -10.8867 -10.8867 -10.8686 -10.8686 0.5939 0.5939 1.0244 1.0244 1.0644 1.0644 1.4177 1.4177 1.4935 1.4935 1.5526 1.5526 1.9495 1.9495 2.4416 2.4416 4.1266 4.1266 4.3439 4.3439 k = 0.1882-0.2988 0.0000 ( 12179 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1227 -27.1227 -27.1188 -27.1188 -11.7944 -11.7944 -11.7667 -11.7667 -10.9281 -10.9281 -10.9120 -10.9120 -10.8858 -10.8858 -10.8683 -10.8683 0.5447 0.5447 1.0249 1.0249 1.0643 1.0643 1.4207 1.4207 1.4937 1.4937 1.5532 1.5532 2.0109 2.0109 2.5123 2.5123 4.0875 4.0875 4.3355 4.3355 k = 0.1757-0.2789 0.0000 ( 12189 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1228 -27.1228 -27.1187 -27.1187 -11.7952 -11.7952 -11.7658 -11.7658 -10.9285 -10.9285 -10.9128 -10.9128 -10.8850 -10.8850 -10.8679 -10.8679 0.4979 0.4979 1.0256 1.0256 1.0643 1.0643 1.4232 1.4232 1.4939 1.4939 1.5536 1.5536 2.0761 2.0761 2.5844 2.5844 4.0500 4.0500 4.3271 4.3271 k = 0.1631-0.2590 0.0000 ( 12189 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1230 -27.1230 -27.1186 -27.1186 -11.7961 -11.7961 -11.7649 -11.7649 -10.9290 -10.9290 -10.9134 -10.9134 -10.8843 -10.8843 -10.8675 -10.8675 0.4537 0.4537 1.0263 1.0263 1.0643 1.0643 1.4255 1.4255 1.4942 1.4942 1.5539 1.5539 2.1448 2.1448 2.6577 2.6577 4.0144 4.0144 4.3190 4.3190 k = 0.1506-0.2391 0.0000 ( 12197 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1231 -27.1231 -27.1184 -27.1184 -11.7968 -11.7968 -11.7641 -11.7641 -10.9295 -10.9295 -10.9139 -10.9139 -10.8838 -10.8838 -10.8670 -10.8670 0.4124 0.4124 1.0271 1.0271 1.0643 1.0643 1.4275 1.4275 1.4944 1.4944 1.5543 1.5543 2.2169 2.2169 2.7319 2.7319 3.9807 3.9807 4.3112 4.3112 k = 0.1380-0.2191-0.0000 ( 12193 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1232 -27.1232 -27.1183 -27.1183 -11.7976 -11.7976 -11.7632 -11.7632 -10.9301 -10.9301 -10.9143 -10.9143 -10.8833 -10.8833 -10.8665 -10.8665 0.3739 0.3739 1.0278 1.0278 1.0643 1.0643 1.4293 1.4293 1.4946 1.4946 1.5546 1.5546 2.2920 2.2920 2.8068 2.8068 3.9492 3.9492 4.3035 4.3035 k = 0.1255-0.1992-0.0000 ( 12195 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1233 -27.1233 -27.1182 -27.1182 -11.7983 -11.7983 -11.7625 -11.7625 -10.9307 -10.9307 -10.9146 -10.9146 -10.8829 -10.8829 -10.8660 -10.8660 0.3386 0.3386 1.0286 1.0286 1.0643 1.0643 1.4309 1.4309 1.4948 1.4948 1.5548 1.5548 2.3700 2.3700 2.8821 2.8821 3.9201 3.9201 4.2949 4.2949 k = 0.1129-0.1793-0.0000 ( 12187 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1234 -27.1234 -27.1181 -27.1181 -11.7989 -11.7989 -11.7618 -11.7618 -10.9313 -10.9313 -10.9149 -10.9149 -10.8827 -10.8827 -10.8654 -10.8654 0.3063 0.3063 1.0293 1.0293 1.0644 1.0644 1.4324 1.4324 1.4950 1.4950 1.5551 1.5551 2.4509 2.4509 2.9572 2.9572 3.8933 3.8933 4.2586 4.2586 k = 0.1004-0.1594-0.0000 ( 12191 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1235 -27.1235 -27.1180 -27.1180 -11.7995 -11.7995 -11.7611 -11.7611 -10.9318 -10.9318 -10.9150 -10.9150 -10.8824 -10.8824 -10.8649 -10.8649 0.2773 0.2773 1.0300 1.0300 1.0644 1.0644 1.4337 1.4337 1.4952 1.4952 1.5553 1.5553 2.5344 2.5344 3.0318 3.0318 3.8691 3.8691 4.1610 4.1610 k = 0.0878-0.1394 0.0000 ( 12199 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1236 -27.1236 -27.1180 -27.1180 -11.8000 -11.8000 -11.7606 -11.7606 -10.9324 -10.9324 -10.9152 -10.9152 -10.8823 -10.8823 -10.8644 -10.8644 0.2516 0.2516 1.0306 1.0306 1.0644 1.0644 1.4348 1.4348 1.4953 1.4953 1.5555 1.5555 2.6204 2.6204 3.1051 3.1051 3.8473 3.8473 4.0571 4.0571 k = 0.0753-0.1195 0.0000 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1236 -27.1236 -27.1179 -27.1179 -11.8005 -11.8005 -11.7601 -11.7601 -10.9329 -10.9329 -10.9152 -10.9152 -10.8822 -10.8822 -10.8640 -10.8640 0.2291 0.2291 1.0312 1.0312 1.0644 1.0644 1.4358 1.4358 1.4954 1.4954 1.5557 1.5557 2.7086 2.7086 3.1763 3.1763 3.8277 3.8277 3.9523 3.9523 k = 0.0627-0.0996-0.0000 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1237 -27.1237 -27.1178 -27.1178 -11.8009 -11.8009 -11.7596 -11.7596 -10.9333 -10.9333 -10.9153 -10.9153 -10.8821 -10.8821 -10.8635 -10.8635 0.2101 0.2101 1.0317 1.0317 1.0645 1.0645 1.4366 1.4366 1.4956 1.4956 1.5559 1.5559 2.7989 2.7989 3.2441 3.2441 3.8060 3.8060 3.8522 3.8522 k = 0.0502-0.0797-0.0000 ( 12223 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1237 -27.1237 -27.1178 -27.1178 -11.8012 -11.8012 -11.7593 -11.7593 -10.9337 -10.9337 -10.9153 -10.9153 -10.8820 -10.8820 -10.8632 -10.8632 0.1945 0.1945 1.0320 1.0320 1.0645 1.0645 1.4373 1.4373 1.4956 1.4956 1.5560 1.5560 2.8907 2.8907 3.3068 3.3068 3.7333 3.7333 3.8069 3.8069 k = 0.0376-0.0598 0.0000 ( 12231 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1178 -27.1178 -11.8015 -11.8015 -11.7590 -11.7590 -10.9340 -10.9340 -10.9154 -10.9154 -10.8820 -10.8820 -10.8629 -10.8629 0.1823 0.1823 1.0324 1.0324 1.0645 1.0645 1.4379 1.4379 1.4957 1.4957 1.5561 1.5561 2.9833 2.9833 3.3619 3.3619 3.6327 3.6327 3.7946 3.7946 k = 0.0251-0.0398-0.0000 ( 12239 PWs) bands (ev): -80.2576 -80.2576 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8016 -11.8016 -11.7588 -11.7588 -10.9342 -10.9342 -10.9154 -10.9154 -10.8820 -10.8820 -10.8627 -10.8627 0.1736 0.1736 1.0326 1.0326 1.0645 1.0645 1.4382 1.4382 1.4957 1.4957 1.5562 1.5562 3.0744 3.0744 3.4057 3.4057 3.5347 3.5347 3.7873 3.7873 k = 0.0125-0.0199-0.0000 ( 12233 PWs) bands (ev): -80.2576 -80.2576 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8017 -11.8017 -11.7587 -11.7587 -10.9343 -10.9343 -10.9154 -10.9154 -10.8820 -10.8820 -10.8626 -10.8626 0.1684 0.1684 1.0327 1.0327 1.0645 1.0645 1.4385 1.4385 1.4958 1.4958 1.5563 1.5563 3.1570 3.1570 3.4287 3.4287 3.4539 3.4539 3.7833 3.7833 k = 0.0000 0.0000 0.0000 ( 12231 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8018 -11.8018 -11.7586 -11.7586 -10.9344 -10.9344 -10.9154 -10.9154 -10.8819 -10.8819 -10.8626 -10.8626 0.1666 0.1666 1.0328 1.0328 1.0645 1.0645 1.4386 1.4386 1.4958 1.4958 1.5563 1.5563 3.1994 3.1994 3.3997 3.3997 3.4492 3.4492 3.7821 3.7821 k = 0.0000 0.0000 0.0000 ( 12231 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8018 -11.8018 -11.7586 -11.7586 -10.9344 -10.9344 -10.9154 -10.9154 -10.8819 -10.8819 -10.8626 -10.8626 0.1666 0.1666 1.0328 1.0328 1.0645 1.0645 1.4386 1.4386 1.4958 1.4958 1.5563 1.5563 3.1994 3.1994 3.3997 3.3997 3.4492 3.4492 3.7821 3.7821 k = 0.0208-0.0100-0.0018 ( 12234 PWs) bands (ev): -80.2576 -80.2576 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8017 -11.8017 -11.7587 -11.7587 -10.9343 -10.9343 -10.9154 -10.9154 -10.8820 -10.8820 -10.8626 -10.8626 0.1683 0.1683 1.0327 1.0327 1.0645 1.0645 1.4385 1.4385 1.4958 1.4958 1.5563 1.5563 3.1635 3.1635 3.4239 3.4239 3.4518 3.4518 3.7813 3.7813 k = 0.0417-0.0199-0.0036 ( 12234 PWs) bands (ev): -80.2576 -80.2576 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8016 -11.8016 -11.7588 -11.7588 -10.9342 -10.9342 -10.9154 -10.9154 -10.8820 -10.8820 -10.8627 -10.8627 0.1734 0.1734 1.0326 1.0326 1.0645 1.0645 1.4383 1.4383 1.4958 1.4958 1.5562 1.5562 3.0882 3.0882 3.4226 3.4226 3.5006 3.5006 3.7806 3.7806 k = 0.0625-0.0299-0.0055 ( 12231 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1178 -27.1178 -11.8015 -11.8015 -11.7590 -11.7590 -10.9340 -10.9340 -10.9153 -10.9153 -10.8820 -10.8820 -10.8629 -10.8629 0.1818 0.1818 1.0324 1.0324 1.0645 1.0645 1.4379 1.4379 1.4957 1.4957 1.5561 1.5561 3.0004 3.0004 3.4011 3.4011 3.5611 3.5611 3.7843 3.7843 k = 0.0833-0.0399-0.0073 ( 12228 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1237 -27.1237 -27.1178 -27.1178 -11.8012 -11.8012 -11.7593 -11.7593 -10.9338 -10.9338 -10.9153 -10.9153 -10.8820 -10.8820 -10.8632 -10.8632 0.1937 0.1937 1.0321 1.0321 1.0645 1.0645 1.4374 1.4374 1.4956 1.4956 1.5560 1.5560 2.9078 2.9078 3.3726 3.3726 3.6068 3.6068 3.8006 3.8006 k = 0.1042-0.0499-0.0091 ( 12221 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1237 -27.1237 -27.1178 -27.1178 -11.8009 -11.8009 -11.7596 -11.7596 -10.9334 -10.9334 -10.9153 -10.9153 -10.8821 -10.8821 -10.8635 -10.8635 0.2088 0.2088 1.0317 1.0317 1.0645 1.0645 1.4367 1.4367 1.4956 1.4956 1.5559 1.5559 2.8131 2.8131 3.3395 3.3395 3.6287 3.6287 3.8360 3.8360 k = 0.1250-0.0598-0.0109 ( 12220 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1236 -27.1236 -27.1179 -27.1179 -11.8005 -11.8005 -11.7600 -11.7600 -10.9330 -10.9330 -10.9152 -10.9152 -10.8821 -10.8821 -10.8639 -10.8639 0.2273 0.2273 1.0313 1.0313 1.0645 1.0645 1.4359 1.4359 1.4955 1.4955 1.5557 1.5557 2.7174 2.7174 3.3037 3.3037 3.6312 3.6312 3.8855 3.8855 k = 0.1458-0.0698-0.0127 ( 12219 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1236 -27.1236 -27.1180 -27.1180 -11.8001 -11.8001 -11.7605 -11.7605 -10.9326 -10.9326 -10.9151 -10.9151 -10.8823 -10.8823 -10.8643 -10.8643 0.2491 0.2491 1.0308 1.0308 1.0644 1.0644 1.4350 1.4350 1.4954 1.4954 1.5556 1.5556 2.6213 2.6213 3.2665 3.2665 3.6234 3.6234 3.9404 3.9404 k = 0.1667-0.0798-0.0145 ( 12213 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1235 -27.1235 -27.1180 -27.1180 -11.7996 -11.7996 -11.7611 -11.7611 -10.9321 -10.9321 -10.9150 -10.9150 -10.8824 -10.8824 -10.8648 -10.8648 0.2741 0.2741 1.0302 1.0302 1.0644 1.0644 1.4340 1.4340 1.4952 1.4952 1.5554 1.5554 2.5253 2.5253 3.2288 3.2288 3.6108 3.6108 3.9957 3.9957 k = 0.1875-0.0898-0.0164 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1234 -27.1234 -27.1181 -27.1181 -11.7990 -11.7990 -11.7617 -11.7617 -10.9315 -10.9315 -10.9148 -10.9148 -10.8826 -10.8826 -10.8653 -10.8653 0.3024 0.3024 1.0296 1.0296 1.0644 1.0644 1.4328 1.4328 1.4951 1.4951 1.5552 1.5552 2.4297 2.4297 3.1914 3.1914 3.5960 3.5960 4.0496 4.0496 k = 0.2083-0.0997-0.0182 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1233 -27.1233 -27.1182 -27.1182 -11.7984 -11.7984 -11.7624 -11.7624 -10.9310 -10.9310 -10.9146 -10.9146 -10.8829 -10.8829 -10.8658 -10.8658 0.3338 0.3338 1.0289 1.0289 1.0644 1.0644 1.4316 1.4316 1.4949 1.4949 1.5550 1.5550 2.3347 2.3347 3.1550 3.1550 3.5804 3.5804 4.1016 4.1016 k = 0.2292-0.1097-0.0200 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1232 -27.1232 -27.1183 -27.1183 -11.7977 -11.7977 -11.7631 -11.7631 -10.9305 -10.9305 -10.9142 -10.9142 -10.8833 -10.8833 -10.8662 -10.8662 0.3683 0.3683 1.0283 1.0283 1.0644 1.0644 1.4302 1.4302 1.4947 1.4947 1.5548 1.5548 2.2407 2.2407 3.1200 3.1200 3.5649 3.5649 4.1517 4.1517 k = 0.2500-0.1197-0.0218 ( 12197 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1231 -27.1231 -27.1184 -27.1184 -11.7970 -11.7970 -11.7639 -11.7639 -10.9300 -10.9300 -10.9138 -10.9138 -10.8837 -10.8837 -10.8667 -10.8667 0.4058 0.4058 1.0276 1.0276 1.0643 1.0643 1.4287 1.4287 1.4944 1.4944 1.5546 1.5546 2.1477 2.1477 3.0867 3.0867 3.5496 3.5496 4.2001 4.2001 k = 0.2708-0.1297-0.0236 ( 12199 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1230 -27.1230 -27.1185 -27.1185 -11.7963 -11.7963 -11.7647 -11.7647 -10.9295 -10.9295 -10.9133 -10.9133 -10.8843 -10.8843 -10.8672 -10.8672 0.4463 0.4463 1.0269 1.0269 1.0643 1.0643 1.4271 1.4271 1.4941 1.4941 1.5544 1.5544 2.0562 2.0562 3.0555 3.0555 3.5351 3.5351 4.2467 4.2467 k = 0.2917-0.1396-0.0255 ( 12187 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1229 -27.1229 -27.1186 -27.1186 -11.7955 -11.7955 -11.7655 -11.7655 -10.9290 -10.9290 -10.9127 -10.9127 -10.8849 -10.8849 -10.8676 -10.8676 0.4895 0.4895 1.0263 1.0263 1.0643 1.0643 1.4253 1.4253 1.4937 1.4937 1.5542 1.5542 1.9662 1.9662 3.0265 3.0265 3.5214 3.5214 4.2916 4.2916 k = 0.3125-0.1496-0.0273 ( 12188 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1228 -27.1228 -27.1188 -27.1188 -11.7947 -11.7947 -11.7664 -11.7664 -10.9286 -10.9286 -10.9120 -10.9120 -10.8856 -10.8856 -10.8679 -10.8679 0.5355 0.5355 1.0258 1.0258 1.0643 1.0643 1.4233 1.4233 1.4931 1.4931 1.5539 1.5539 1.8782 1.8782 3.0000 3.0000 3.5088 3.5088 4.3346 4.3346 k = 0.3333-0.1596-0.0291 ( 12176 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1226 -27.1226 -27.1189 -27.1189 -11.7939 -11.7939 -11.7672 -11.7672 -10.9283 -10.9283 -10.9113 -10.9113 -10.8864 -10.8864 -10.8682 -10.8682 0.5839 0.5839 1.0254 1.0254 1.0644 1.0644 1.4210 1.4210 1.4921 1.4921 1.5535 1.5535 1.7928 1.7928 2.9760 2.9760 3.4972 3.4972 4.3755 4.3755 k = 0.3542-0.1696-0.0309 ( 12176 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1225 -27.1225 -27.1190 -27.1190 -11.7932 -11.7932 -11.7681 -11.7681 -10.9280 -10.9280 -10.9104 -10.9104 -10.8873 -10.8873 -10.8685 -10.8685 0.6346 0.6346 1.0254 1.0254 1.0644 1.0644 1.4180 1.4180 1.4906 1.4906 1.5530 1.5530 1.7109 1.7109 2.9547 2.9547 3.4869 3.4869 4.4138 4.4138 k = 0.3750-0.1795-0.0327 ( 12179 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1224 -27.1224 -27.1191 -27.1191 -11.7924 -11.7924 -11.7689 -11.7689 -10.9277 -10.9277 -10.9095 -10.9095 -10.8882 -10.8882 -10.8687 -10.8687 0.6871 0.6871 1.0257 1.0257 1.0645 1.0645 1.4133 1.4133 1.4876 1.4876 1.5517 1.5517 1.6353 1.6353 2.9361 2.9361 3.4778 3.4778 4.4491 4.4491 k = 0.3958-0.1895-0.0345 ( 12179 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1223 -27.1223 -27.1192 -27.1192 -11.7917 -11.7917 -11.7696 -11.7696 -10.9276 -10.9276 -10.9086 -10.9086 -10.8891 -10.8891 -10.8689 -10.8689 0.7407 0.7407 1.0269 1.0269 1.0646 1.0646 1.4043 1.4043 1.4804 1.4804 1.5453 1.5453 1.5759 1.5759 2.9203 2.9203 3.4700 3.4700 4.4808 4.4808 k = 0.4167-0.1995-0.0364 ( 12172 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1222 -27.1222 -27.1193 -27.1193 -11.7911 -11.7911 -11.7703 -11.7703 -10.9274 -10.9274 -10.9077 -10.9077 -10.8900 -10.8900 -10.8690 -10.8690 0.7943 0.7943 1.0293 1.0293 1.0650 1.0650 1.3829 1.3829 1.4639 1.4639 1.5220 1.5220 1.5588 1.5588 2.9074 2.9074 3.4636 3.4636 4.5082 4.5082 k = 0.4375-0.2095-0.0382 ( 12172 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1221 -27.1221 -27.1194 -27.1194 -11.7906 -11.7906 -11.7708 -11.7708 -10.9273 -10.9273 -10.9069 -10.9069 -10.8909 -10.8909 -10.8691 -10.8691 0.8455 0.8455 1.0340 1.0340 1.0657 1.0657 1.3400 1.3400 1.4474 1.4474 1.5097 1.5097 1.5566 1.5566 2.8973 2.8973 3.4586 3.4586 4.5306 4.5306 k = 0.4583-0.2194-0.0400 ( 12172 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1221 -27.1221 -27.1194 -27.1194 -11.7902 -11.7902 -11.7713 -11.7713 -10.9272 -10.9272 -10.9063 -10.9063 -10.8915 -10.8915 -10.8692 -10.8692 0.8896 0.8896 1.0423 1.0423 1.0678 1.0678 1.2857 1.2857 1.4395 1.4395 1.5055 1.5055 1.5559 1.5559 2.8901 2.8901 3.4550 3.4550 4.5472 4.5472 k = 0.4792-0.2294-0.0418 ( 12165 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1220 -27.1220 -27.1195 -27.1195 -11.7899 -11.7899 -11.7715 -11.7715 -10.9272 -10.9272 -10.9058 -10.9058 -10.8920 -10.8920 -10.8692 -10.8692 0.9196 0.9196 1.0518 1.0518 1.0747 1.0747 1.2371 1.2371 1.4363 1.4363 1.5039 1.5039 1.5557 1.5557 2.8857 2.8857 3.4528 3.4528 4.5575 4.5575 k = 0.5000-0.2394-0.0436 ( 12164 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1220 -27.1220 -27.1195 -27.1195 -11.7898 -11.7898 -11.7716 -11.7716 -10.9272 -10.9272 -10.9057 -10.9057 -10.8921 -10.8921 -10.8692 -10.8692 0.9300 0.9300 1.0550 1.0550 1.0822 1.0822 1.2149 1.2149 1.4354 1.4354 1.5035 1.5035 1.5556 1.5556 2.8843 2.8843 3.4521 3.4521 4.5610 4.5610 k = 0.5000-0.2394 0.7634 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1177 -27.1177 -27.1171 -27.1171 -11.8070 -11.8070 -11.8043 -11.8043 -10.9651 -10.9651 -10.9625 -10.9625 -10.8858 -10.8858 -10.8811 -10.8811 1.0279 1.0279 1.0375 1.0375 1.4307 1.4307 1.4449 1.4449 1.4841 1.4841 2.2814 2.2814 2.8082 2.8082 3.3290 3.3290 3.5280 3.5280 3.6701 3.6701 k = 0.4875-0.2334 0.7443 ( 12205 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1177 -27.1177 -27.1171 -27.1171 -11.8071 -11.8071 -11.8041 -11.8041 -10.9651 -10.9651 -10.9624 -10.9624 -10.8861 -10.8861 -10.8808 -10.8808 1.0280 1.0280 1.0375 1.0375 1.4308 1.4308 1.4446 1.4446 1.4840 1.4840 2.2725 2.2725 2.8042 2.8042 3.3420 3.3420 3.5308 3.5308 3.6694 3.6694 k = 0.4750-0.2274 0.7252 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1178 -27.1178 -27.1170 -27.1170 -11.8074 -11.8074 -11.8036 -11.8036 -10.9650 -10.9650 -10.9619 -10.9619 -10.8868 -10.8868 -10.8802 -10.8802 1.0281 1.0281 1.0375 1.0375 1.4312 1.4312 1.4436 1.4436 1.4836 1.4836 2.2467 2.2467 2.7935 2.7935 3.3789 3.3789 3.5389 3.5389 3.6673 3.6673 k = 0.4625-0.2214 0.7062 ( 12209 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1179 -27.1179 -27.1170 -27.1170 -11.8077 -11.8077 -11.8028 -11.8028 -10.9649 -10.9649 -10.9612 -10.9612 -10.8877 -10.8877 -10.8794 -10.8794 1.0283 1.0283 1.0375 1.0375 1.4319 1.4319 1.4419 1.4419 1.4830 1.4830 2.2061 2.2061 2.7789 2.7789 3.4345 3.4345 3.5520 3.5520 3.6643 3.6643 k = 0.4500-0.2155 0.6871 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1180 -27.1180 -27.1169 -27.1169 -11.8079 -11.8079 -11.8020 -11.8020 -10.9646 -10.9646 -10.9603 -10.9603 -10.8888 -10.8888 -10.8785 -10.8785 1.0285 1.0285 1.0375 1.0375 1.4325 1.4325 1.4397 1.4397 1.4822 1.4822 2.1540 2.1540 2.7630 2.7630 3.5025 3.5025 3.5692 3.5692 3.6620 3.6620 k = 0.4375-0.2095 0.6680 ( 12202 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1182 -27.1182 -27.1169 -27.1169 -11.8082 -11.8082 -11.8010 -11.8010 -10.9642 -10.9642 -10.9592 -10.9592 -10.8900 -10.8900 -10.8776 -10.8776 1.0288 1.0288 1.0375 1.0375 1.4322 1.4322 1.4376 1.4376 1.4812 1.4812 2.0937 2.0937 2.7470 2.7470 3.5689 3.5689 3.5957 3.5957 3.6643 3.6643 k = 0.4250-0.2035 0.6489 ( 12198 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1183 -27.1183 -27.1168 -27.1168 -11.8083 -11.8083 -11.7999 -11.7999 -10.9636 -10.9636 -10.9579 -10.9579 -10.8912 -10.8912 -10.8767 -10.8767 1.0290 1.0290 1.0374 1.0374 1.4285 1.4285 1.4377 1.4377 1.4799 1.4799 2.0281 2.0281 2.7318 2.7318 3.5901 3.5901 3.6516 3.6516 3.6913 3.6913 k = 0.4125-0.1975 0.6298 ( 12203 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1185 -27.1185 -27.1168 -27.1168 -11.8085 -11.8085 -11.7988 -11.7988 -10.9629 -10.9629 -10.9565 -10.9565 -10.8924 -10.8924 -10.8758 -10.8758 1.0292 1.0292 1.0373 1.0373 1.4218 1.4218 1.4393 1.4393 1.4785 1.4785 1.9600 1.9600 2.7175 2.7175 3.5915 3.5915 3.6831 3.6831 3.7675 3.7675 k = 0.4000-0.1915 0.6107 ( 12208 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1186 -27.1186 -27.1168 -27.1168 -11.8085 -11.8085 -11.7975 -11.7975 -10.9621 -10.9621 -10.9549 -10.9549 -10.8937 -10.8937 -10.8750 -10.8750 1.0293 1.0293 1.0371 1.0371 1.4122 1.4122 1.4413 1.4413 1.4770 1.4770 1.8918 1.8918 2.7043 2.7043 3.5846 3.5846 3.7151 3.7151 3.8533 3.8533 k = 0.3875-0.1855 0.5916 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1188 -27.1188 -27.1168 -27.1168 -11.8085 -11.8085 -11.7962 -11.7962 -10.9611 -10.9611 -10.9531 -10.9531 -10.8950 -10.8950 -10.8741 -10.8741 1.0293 1.0293 1.0368 1.0368 1.3990 1.3990 1.4436 1.4436 1.4755 1.4755 1.8257 1.8257 2.6924 2.6924 3.5737 3.5737 3.7511 3.7511 3.9358 3.9358 k = 0.3750-0.1795 0.5726 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1190 -27.1190 -27.1167 -27.1167 -11.8085 -11.8085 -11.7948 -11.7948 -10.9600 -10.9600 -10.9513 -10.9513 -10.8963 -10.8963 -10.8733 -10.8733 1.0290 1.0290 1.0363 1.0363 1.3809 1.3809 1.4460 1.4460 1.4741 1.4741 1.7641 1.7641 2.6819 2.6819 3.5607 3.5607 3.7898 3.7898 4.0061 4.0061 k = 0.3625-0.1736 0.5535 ( 12207 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1192 -27.1192 -27.1167 -27.1167 -11.8084 -11.8084 -11.7933 -11.7933 -10.9588 -10.9588 -10.9493 -10.9493 -10.8975 -10.8975 -10.8725 -10.8725 1.0282 1.0282 1.0357 1.0357 1.3566 1.3566 1.4485 1.4485 1.4728 1.4728 1.7093 1.7093 2.6728 2.6728 3.5465 3.5465 3.8297 3.8297 4.0540 4.0540 k = 0.3500-0.1676 0.5344 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1194 -27.1194 -27.1167 -27.1167 -11.8082 -11.8082 -11.7918 -11.7918 -10.9574 -10.9574 -10.9472 -10.9472 -10.8988 -10.8988 -10.8718 -10.8718 1.0264 1.0264 1.0349 1.0349 1.3250 1.3250 1.4508 1.4508 1.4720 1.4720 1.6631 1.6631 2.6654 2.6654 3.5317 3.5317 3.8690 3.8690 4.0775 4.0775 k = 0.3375-0.1616 0.5153 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1196 -27.1196 -27.1168 -27.1168 -11.8081 -11.8081 -11.7903 -11.7903 -10.9559 -10.9559 -10.9451 -10.9451 -10.9000 -10.9000 -10.8711 -10.8711 1.0228 1.0228 1.0341 1.0341 1.2866 1.2866 1.4527 1.4527 1.4718 1.4718 1.6264 1.6264 2.6596 2.6596 3.5166 3.5166 3.9052 3.9052 4.0877 4.0877 k = 0.3250-0.1556 0.4962 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1199 -27.1199 -27.1168 -27.1168 -11.8078 -11.8078 -11.7887 -11.7887 -10.9543 -10.9543 -10.9429 -10.9429 -10.9012 -10.9012 -10.8704 -10.8704 1.0160 1.0160 1.0335 1.0335 1.2436 1.2436 1.4540 1.4540 1.4725 1.4725 1.5984 1.5984 2.6557 2.6557 3.5017 3.5017 3.9346 3.9346 4.0970 4.0970 k = 0.3125-0.1496 0.4771 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1201 -27.1201 -27.1168 -27.1168 -11.8076 -11.8076 -11.7871 -11.7871 -10.9526 -10.9526 -10.9407 -10.9407 -10.9023 -10.9023 -10.8697 -10.8697 1.0039 1.0039 1.0330 1.0330 1.2001 1.2001 1.4544 1.4544 1.4744 1.4744 1.5775 1.5775 2.6537 2.6537 3.4871 3.4871 3.9526 3.9526 4.1137 4.1137 k = 0.3000-0.1436 0.4580 ( 12200 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1203 -27.1203 -27.1168 -27.1168 -11.8073 -11.8073 -11.7854 -11.7854 -10.9509 -10.9509 -10.9385 -10.9385 -10.9033 -10.9033 -10.8691 -10.8691 0.9833 0.9833 1.0327 1.0327 1.1613 1.1613 1.4540 1.4540 1.4771 1.4771 1.5617 1.5617 2.6537 2.6537 3.4731 3.4731 3.9586 3.9586 4.1404 4.1404 k = 0.2875-0.1377 0.4390 ( 12197 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1205 -27.1205 -27.1169 -27.1169 -11.8070 -11.8070 -11.7837 -11.7837 -10.9490 -10.9490 -10.9363 -10.9363 -10.9042 -10.9042 -10.8685 -10.8685 0.9514 0.9514 1.0325 1.0325 1.1320 1.1320 1.4533 1.4533 1.4805 1.4805 1.5497 1.5497 2.6557 2.6557 3.4599 3.4599 3.9559 3.9559 4.1739 4.1739 k = 0.2750-0.1317 0.4199 ( 12185 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1207 -27.1207 -27.1169 -27.1169 -11.8067 -11.8067 -11.7820 -11.7820 -10.9471 -10.9471 -10.9343 -10.9343 -10.9048 -10.9048 -10.8679 -10.8679 0.9087 0.9087 1.0323 1.0323 1.1127 1.1127 1.4522 1.4522 1.4844 1.4844 1.5402 1.5402 2.6597 2.6597 3.4477 3.4477 3.9482 3.9482 4.2099 4.2099 k = 0.2625-0.1257 0.4008 ( 12181 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6683 -44.6683 -27.1210 -27.1210 -27.1169 -27.1169 -11.8064 -11.8064 -11.7804 -11.7804 -10.9452 -10.9452 -10.9325 -10.9325 -10.9053 -10.9053 -10.8674 -10.8674 0.8589 0.8589 1.0321 1.0321 1.1009 1.1009 1.4511 1.4511 1.4886 1.4886 1.5327 1.5327 2.6658 2.6658 3.4366 3.4366 3.9381 3.9381 4.2453 4.2453 k = 0.2500-0.1197 0.3817 ( 12192 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1212 -27.1212 -27.1170 -27.1170 -11.8060 -11.8060 -11.7787 -11.7787 -10.9432 -10.9432 -10.9309 -10.9309 -10.9054 -10.9054 -10.8669 -10.8669 0.8055 0.8055 1.0319 1.0319 1.0936 1.0936 1.4498 1.4498 1.4929 1.4929 1.5265 1.5265 2.6741 2.6741 3.4268 3.4268 3.9266 3.9266 4.2779 4.2779 k = 0.2375-0.1137 0.3626 ( 12188 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1214 -27.1214 -27.1170 -27.1170 -11.8057 -11.8057 -11.7770 -11.7770 -10.9412 -10.9412 -10.9296 -10.9296 -10.9052 -10.9052 -10.8664 -10.8664 0.7510 0.7510 1.0318 1.0318 1.0887 1.0887 1.4486 1.4486 1.4974 1.4974 1.5214 1.5214 2.6844 2.6844 3.4183 3.4183 3.9144 3.9144 4.3057 4.3057 k = 0.2250-0.1077 0.3435 ( 12190 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1216 -27.1216 -27.1171 -27.1171 -11.8054 -11.8054 -11.7754 -11.7754 -10.9392 -10.9392 -10.9287 -10.9287 -10.9047 -10.9047 -10.8660 -10.8660 0.6968 0.6968 1.0318 1.0318 1.0853 1.0853 1.4474 1.4474 1.5019 1.5019 1.5171 1.5171 2.6969 2.6969 3.4112 3.4112 3.9019 3.9019 4.3258 4.3258 k = 0.2125-0.1017 0.3245 ( 12195 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1218 -27.1218 -27.1171 -27.1171 -11.8050 -11.8050 -11.7738 -11.7738 -10.9372 -10.9372 -10.9281 -10.9281 -10.9037 -10.9037 -10.8656 -10.8656 0.6438 0.6438 1.0317 1.0317 1.0828 1.0828 1.4463 1.4463 1.5060 1.5060 1.5138 1.5138 2.7115 2.7115 3.4055 3.4055 3.8890 3.8890 4.3163 4.3163 k = 0.2000-0.0958 0.3054 ( 12199 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1220 -27.1220 -27.1172 -27.1172 -11.8047 -11.8047 -11.7723 -11.7723 -10.9353 -10.9353 -10.9279 -10.9279 -10.9024 -10.9024 -10.8652 -10.8652 0.5926 0.5926 1.0317 1.0317 1.0807 1.0807 1.4453 1.4453 1.5082 1.5082 1.5131 1.5131 2.7282 2.7282 3.4013 3.4013 3.8760 3.8760 4.2792 4.2792 k = 0.1875-0.0898 0.2863 ( 12205 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1222 -27.1222 -27.1172 -27.1172 -11.8044 -11.8044 -11.7708 -11.7708 -10.9334 -10.9334 -10.9278 -10.9278 -10.9009 -10.9009 -10.8648 -10.8648 0.5435 0.5435 1.0317 1.0317 1.0790 1.0790 1.4443 1.4443 1.5066 1.5066 1.5165 1.5165 2.7471 2.7471 3.3986 3.3986 3.8627 3.8627 4.2368 4.2368 k = 0.1750-0.0838 0.2672 ( 12201 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1224 -27.1224 -27.1173 -27.1173 -11.8041 -11.8041 -11.7693 -11.7693 -10.9318 -10.9318 -10.9278 -10.9278 -10.8992 -10.8992 -10.8645 -10.8645 0.4969 0.4969 1.0317 1.0317 1.0774 1.0774 1.4434 1.4434 1.5045 1.5045 1.5207 1.5207 2.7680 2.7680 3.3972 3.3972 3.8490 3.8490 4.1905 4.1905 k = 0.1625-0.0778 0.2481 ( 12207 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1226 -27.1226 -27.1173 -27.1173 -11.8038 -11.8038 -11.7680 -11.7680 -10.9306 -10.9306 -10.9275 -10.9275 -10.8973 -10.8973 -10.8642 -10.8642 0.4528 0.4528 1.0317 1.0317 1.0759 1.0759 1.4426 1.4426 1.5027 1.5027 1.5250 1.5250 2.7910 2.7910 3.3972 3.3972 3.8348 3.8348 4.1406 4.1406 k = 0.1500-0.0718 0.2290 ( 12204 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1228 -27.1228 -27.1174 -27.1174 -11.8035 -11.8035 -11.7667 -11.7667 -10.9303 -10.9303 -10.9265 -10.9265 -10.8955 -10.8955 -10.8639 -10.8639 0.4116 0.4116 1.0318 1.0318 1.0746 1.0746 1.4419 1.4419 1.5012 1.5012 1.5291 1.5291 2.8161 2.8161 3.3985 3.3985 3.8198 3.8198 4.0877 4.0877 k = 0.1375-0.0658 0.2099 ( 12206 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1229 -27.1229 -27.1174 -27.1174 -11.8032 -11.8032 -11.7654 -11.7654 -10.9306 -10.9306 -10.9251 -10.9251 -10.8936 -10.8936 -10.8637 -10.8637 0.3733 0.3733 1.0319 1.0319 1.0732 1.0732 1.4413 1.4413 1.4999 1.4999 1.5330 1.5330 2.8433 2.8433 3.4010 3.4010 3.8035 3.8035 4.0331 4.0331 k = 0.1250-0.0598 0.1909 ( 12211 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1231 -27.1231 -27.1175 -27.1175 -11.8030 -11.8030 -11.7643 -11.7643 -10.9310 -10.9310 -10.9236 -10.9236 -10.8918 -10.8918 -10.8635 -10.8635 0.3380 0.3380 1.0320 1.0320 1.0719 1.0719 1.4407 1.4407 1.4988 1.4988 1.5367 1.5367 2.8724 2.8724 3.4044 3.4044 3.7847 3.7847 3.9790 3.9790 k = 0.1125-0.0539 0.1718 ( 12218 PWs) bands (ev): -80.2575 -80.2575 -49.1202 -49.1202 -44.6733 -44.6733 -44.6682 -44.6682 -27.1232 -27.1232 -27.1175 -27.1175 -11.8028 -11.8028 -11.7633 -11.7633 -10.9316 -10.9316 -10.9222 -10.9222 -10.8901 -10.8901 -10.8633 -10.8633 0.3059 0.3059 1.0321 1.0321 1.0707 1.0707 1.4402 1.4402 1.4980 1.4980 1.5402 1.5402 2.9036 2.9036 3.4087 3.4087 3.7616 3.7616 3.9284 3.9284 k = 0.1000-0.0479 0.1527 ( 12213 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1233 -27.1233 -27.1175 -27.1175 -11.8026 -11.8026 -11.7623 -11.7623 -10.9321 -10.9321 -10.9209 -10.9209 -10.8885 -10.8885 -10.8631 -10.8631 0.2770 0.2770 1.0322 1.0322 1.0695 1.0695 1.4398 1.4398 1.4974 1.4974 1.5434 1.5434 2.9367 2.9367 3.4137 3.4137 3.7316 3.7316 3.8850 3.8850 k = 0.0875-0.0419 0.1336 ( 12216 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1234 -27.1234 -27.1176 -27.1176 -11.8024 -11.8024 -11.7615 -11.7615 -10.9326 -10.9326 -10.9196 -10.9196 -10.8870 -10.8870 -10.8630 -10.8630 0.2513 0.2513 1.0323 1.0323 1.0685 1.0685 1.4395 1.4395 1.4969 1.4969 1.5463 1.5463 2.9715 2.9715 3.4190 3.4190 3.6928 3.6928 3.8518 3.8518 k = 0.0750-0.0359 0.1145 ( 12217 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1235 -27.1235 -27.1176 -27.1176 -11.8022 -11.8022 -11.7607 -11.7607 -10.9330 -10.9330 -10.9185 -10.9185 -10.8857 -10.8857 -10.8629 -10.8629 0.2290 0.2290 1.0324 1.0324 1.0675 1.0675 1.4392 1.4392 1.4965 1.4965 1.5489 1.5489 3.0081 3.0081 3.4244 3.4244 3.6466 3.6466 3.8282 3.8282 k = 0.0625-0.0299 0.0954 ( 12221 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1236 -27.1236 -27.1176 -27.1176 -11.8021 -11.8021 -11.7601 -11.7601 -10.9334 -10.9334 -10.9176 -10.9176 -10.8846 -10.8846 -10.8628 -10.8628 0.2100 0.2100 1.0325 1.0325 1.0666 1.0666 1.4390 1.4390 1.4962 1.4962 1.5511 1.5511 3.0459 3.0459 3.4297 3.4297 3.5962 3.5962 3.8117 3.8117 k = 0.0500-0.0239 0.0763 ( 12224 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1237 -27.1237 -27.1177 -27.1177 -11.8020 -11.8020 -11.7596 -11.7596 -10.9338 -10.9338 -10.9168 -10.9168 -10.8836 -10.8836 -10.8627 -10.8627 0.1944 0.1944 1.0326 1.0326 1.0659 1.0659 1.4388 1.4388 1.4961 1.4961 1.5529 1.5529 3.0847 3.0847 3.4343 3.4343 3.5453 3.5453 3.8000 3.8000 k = 0.0375-0.0180 0.0573 ( 12227 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8019 -11.8019 -11.7591 -11.7591 -10.9340 -10.9340 -10.9162 -10.9162 -10.8829 -10.8829 -10.8626 -10.8626 0.1823 0.1823 1.0327 1.0327 1.0653 1.0653 1.4387 1.4387 1.4959 1.4959 1.5544 1.5544 3.1232 3.1232 3.4374 3.4374 3.4970 3.4970 3.7918 3.7918 k = 0.0250-0.0120 0.0382 ( 12227 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8018 -11.8018 -11.7589 -11.7589 -10.9342 -10.9342 -10.9157 -10.9157 -10.8824 -10.8824 -10.8626 -10.8626 0.1736 0.1736 1.0327 1.0327 1.0649 1.0649 1.4386 1.4386 1.4958 1.4958 1.5554 1.5554 3.1592 3.1592 3.4342 3.4342 3.4591 3.4591 3.7863 3.7863 k = 0.0125-0.0060 0.0191 ( 12230 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8018 -11.8018 -11.7587 -11.7587 -10.9343 -10.9343 -10.9155 -10.9155 -10.8821 -10.8821 -10.8626 -10.8626 0.1683 0.1683 1.0328 1.0328 1.0646 1.0646 1.4386 1.4386 1.4958 1.4958 1.5561 1.5561 3.1877 3.1877 3.4119 3.4119 3.4497 3.4497 3.7831 3.7831 k = 0.0000 0.0000 0.0000 ( 12231 PWs) bands (ev): -80.2575 -80.2575 -49.1201 -49.1201 -44.6733 -44.6733 -44.6682 -44.6682 -27.1238 -27.1238 -27.1177 -27.1177 -11.8018 -11.8018 -11.7586 -11.7586 -10.9344 -10.9344 -10.9154 -10.9154 -10.8819 -10.8819 -10.8626 -10.8626 0.1666 0.1666 1.0328 1.0328 1.0645 1.0645 1.4386 1.4386 1.4958 1.4958 1.5563 1.5563 3.1994 3.1994 3.3997 3.3997 3.4492 3.4492 3.7821 3.7821 Writing output data file Rb2Pd.save init_run : 0.71s CPU 0.96s WALL ( 1 calls) electrons : 172.92s CPU 174.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 172.91s CPU 174.81s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.14s CPU 0.24s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 238 calls) cegterg : 158.19s CPU 159.64s WALL ( 304 calls) Called by sum_band: Called by *egterg: h_psi : 102.74s CPU 103.91s WALL ( 5367 calls) s_psi : 2.54s CPU 2.55s WALL ( 5367 calls) g_psi : 0.22s CPU 0.20s WALL ( 4825 calls) cdiaghg : 49.34s CPU 49.52s WALL ( 5063 calls) cegterg:over : 6.15s CPU 6.26s WALL ( 4825 calls) cegterg:upda : 5.03s CPU 5.14s WALL ( 4825 calls) cegterg:last : 2.44s CPU 2.49s WALL ( 797 calls) cdiaghg:chol : 2.16s CPU 2.12s WALL ( 5063 calls) cdiaghg:inve : 0.86s CPU 0.94s WALL ( 5063 calls) cdiaghg:para : 2.40s CPU 2.66s WALL ( 10126 calls) Called by h_psi: h_psi:vloc : 96.38s CPU 97.62s WALL ( 5367 calls) h_psi:vnl : 6.14s CPU 6.10s WALL ( 5367 calls) add_vuspsi : 2.78s CPU 2.98s WALL ( 5367 calls) General routines calbec : 3.34s CPU 3.10s WALL ( 5367 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 91.49s CPU 92.63s WALL ( 462544 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.16s CPU 0.19s WALL ( 476 calls) Parallel routines fft_scatter : 53.44s CPU 54.33s WALL ( 462567 calls) PWSCF : 3m20.60s CPU 5m39.10s WALL This run was terminated on: 9: 2:45 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=