Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 2:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./FeCl3.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 53 15 2150 1450 215 Max 70 54 16 2154 1477 218 Sum 2489 1921 543 77429 52607 7807 bravais-lattice index = 14 lattice parameter (alat) = 12.8138 a.u. unit-cell volume = 1248.2904 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.813790 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.599987 celldm(5)= 0.599987 celldm(6)= 0.599987 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.599987 0.800010 0.000000 ) a(3) = ( 0.599987 0.300000 0.741631 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.749975 -0.505636 ) b(2) = ( 0.000000 1.249985 -0.505636 ) b(3) = ( 0.000000 0.000000 1.348380 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 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= 230 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 2) = ( 0.0156250 -0.0117184 -0.0079006), wk = 0.0043478 k( 3) = ( 0.0312500 -0.0234367 -0.0158011), wk = 0.0043478 k( 4) = ( 0.0468750 -0.0351551 -0.0237017), wk = 0.0043478 k( 5) = ( 0.0625000 -0.0468734 -0.0316022), wk = 0.0043478 k( 6) = ( 0.0781250 -0.0585918 -0.0395028), wk = 0.0043478 k( 7) = ( 0.0937500 -0.0703101 -0.0474034), wk = 0.0043478 k( 8) = ( 0.1093750 -0.0820285 -0.0553039), wk = 0.0043478 k( 9) = ( 0.1250000 -0.0937468 -0.0632045), wk = 0.0043478 k( 10) = ( 0.1406250 -0.1054652 -0.0711050), wk = 0.0043478 k( 11) = ( 0.1562500 -0.1171835 -0.0790056), wk = 0.0043478 k( 12) = ( 0.1718750 -0.1289019 -0.0869061), wk = 0.0043478 k( 13) = ( 0.1875000 -0.1406202 -0.0948067), wk = 0.0043478 k( 14) = ( 0.2031250 -0.1523386 -0.1027073), wk = 0.0043478 k( 15) = ( 0.2187500 -0.1640569 -0.1106078), wk = 0.0043478 k( 16) = ( 0.2343750 -0.1757753 -0.1185084), wk = 0.0043478 k( 17) = ( 0.2500000 -0.1874936 -0.1264089), wk = 0.0043478 k( 18) = ( 0.2656250 -0.1992120 -0.1343095), wk = 0.0043478 k( 19) = ( 0.2812500 -0.2109304 -0.1422101), wk = 0.0043478 k( 20) = ( 0.2968750 -0.2226487 -0.1501106), wk = 0.0043478 k( 21) = ( 0.3125000 -0.2343671 -0.1580112), wk = 0.0043478 k( 22) = ( 0.3281250 -0.2460854 -0.1659117), wk = 0.0043478 k( 23) = ( 0.3437500 -0.2578038 -0.1738123), wk = 0.0043478 k( 24) = ( 0.3593750 -0.2695221 -0.1817129), wk = 0.0043478 k( 25) = ( 0.3750000 -0.2812405 -0.1896134), wk = 0.0043478 k( 26) = ( 0.3906250 -0.2929588 -0.1975140), wk = 0.0043478 k( 27) = ( 0.4062500 -0.3046772 -0.2054145), wk = 0.0043478 k( 28) = ( 0.4218750 -0.3163955 -0.2133151), wk = 0.0043478 k( 29) = ( 0.4375000 -0.3281139 -0.2212156), wk = 0.0043478 k( 30) = ( 0.4531250 -0.3398322 -0.2291162), wk = 0.0043478 k( 31) = ( 0.4687500 -0.3515506 -0.2370168), wk = 0.0043478 k( 32) = ( 0.4843750 -0.3632689 -0.2449173), wk = 0.0043478 k( 33) = ( 0.5000000 -0.3749873 -0.2528179), wk = 0.0043478 k( 34) = ( 0.5000000 -0.3749873 -0.2528179), wk = 0.0043478 k( 35) = ( 0.5000000 -0.3631502 -0.2703751), wk = 0.0043478 k( 36) = ( 0.5000000 -0.3513131 -0.2879322), wk = 0.0043478 k( 37) = ( 0.5000000 -0.3394759 -0.3054894), wk = 0.0043478 k( 38) = ( 0.5000000 -0.3276388 -0.3230466), wk = 0.0043478 k( 39) = ( 0.5000000 -0.3158017 -0.3406038), wk = 0.0043478 k( 40) = ( 0.5000000 -0.3039646 -0.3581609), wk = 0.0043478 k( 41) = ( 0.5000000 -0.2921275 -0.3757181), wk = 0.0043478 k( 42) = ( 0.5000000 -0.2802904 -0.3932753), wk = 0.0043478 k( 43) = ( 0.5000000 -0.2684532 -0.4108325), wk = 0.0043478 k( 44) = ( 0.5000000 -0.2566161 -0.4283897), wk = 0.0043478 k( 45) = ( 0.5000000 -0.2447790 -0.4459468), wk = 0.0043478 k( 46) = ( 0.5000000 -0.2329419 -0.4635040), wk = 0.0043478 k( 47) = ( 0.5000000 -0.2211048 -0.4810612), wk = 0.0043478 k( 48) = ( 0.5000000 -0.2092677 -0.4986184), wk = 0.0043478 k( 49) = ( 0.5000000 -0.1974306 -0.5161755), wk = 0.0043478 k( 50) = ( 0.5000000 -0.1855934 -0.5337327), wk = 0.0043478 k( 51) = ( 0.5000000 -0.1737563 -0.5512899), wk = 0.0043478 k( 52) = ( 0.5000000 -0.1619192 -0.5688471), wk = 0.0043478 k( 53) = ( 0.5000000 -0.1500821 -0.5864043), wk = 0.0043478 k( 54) = ( 0.5000000 -0.1382450 -0.6039614), wk = 0.0043478 k( 55) = ( 0.5000000 -0.1264078 -0.6215186), wk = 0.0043478 k( 56) = ( 0.5000000 -0.1145707 -0.6390758), wk = 0.0043478 k( 57) = ( 0.5000000 -0.1027336 -0.6566330), wk = 0.0043478 k( 58) = ( 0.5000000 -0.0908965 -0.6741901), wk = 0.0043478 k( 59) = ( 0.7727246 0.0454686 -0.3370814), wk = 0.0043478 k( 60) = ( 0.7633203 0.0525216 -0.3196457), wk = 0.0043478 k( 61) = ( 0.7539160 0.0595745 -0.3022099), wk = 0.0043478 k( 62) = ( 0.7445117 0.0666275 -0.2847742), wk = 0.0043478 k( 63) = ( 0.7351074 0.0736805 -0.2673385), wk = 0.0043478 k( 64) = ( 0.7257031 0.0807335 -0.2499028), wk = 0.0043478 k( 65) = ( 0.7162988 0.0877865 -0.2324671), wk = 0.0043478 k( 66) = ( 0.7068945 0.0948395 -0.2150314), wk = 0.0043478 k( 67) = ( 0.6974902 0.1018924 -0.1975957), wk = 0.0043478 k( 68) = ( 0.6880859 0.1089454 -0.1801599), wk = 0.0043478 k( 69) = ( 0.6786816 0.1159984 -0.1627242), wk = 0.0043478 k( 70) = ( 0.6692773 0.1230514 -0.1452885), wk = 0.0043478 k( 71) = ( 0.6598730 0.1301044 -0.1278528), wk = 0.0043478 k( 72) = ( 0.6504687 0.1371573 -0.1104171), wk = 0.0043478 k( 73) = ( 0.6410644 0.1442103 -0.0929813), wk = 0.0043478 k( 74) = ( 0.6316601 0.1512633 -0.0755456), wk = 0.0043478 k( 75) = ( 0.6222559 0.1583163 -0.0581099), wk = 0.0043478 k( 76) = ( 0.6128516 0.1653693 -0.0406742), wk = 0.0043478 k( 77) = ( 0.6034473 0.1724223 -0.0232385), wk = 0.0043478 k( 78) = ( 0.5940430 0.1794753 -0.0058028), wk = 0.0043478 k( 79) = ( 0.5846387 0.1865282 0.0116330), wk = 0.0043478 k( 80) = ( 0.5752344 0.1935812 0.0290687), wk = 0.0043478 k( 81) = ( 0.5658301 0.2006342 0.0465044), wk = 0.0043478 k( 82) = ( 0.5564258 0.2076872 0.0639401), wk = 0.0043478 k( 83) = ( 0.5470215 0.2147402 0.0813758), wk = 0.0043478 k( 84) = ( 0.5376172 0.2217932 0.0988115), wk = 0.0043478 k( 85) = ( 0.5282129 0.2288461 0.1162472), wk = 0.0043478 k( 86) = ( 0.5188086 0.2358991 0.1336830), wk = 0.0043478 k( 87) = ( 0.5094043 0.2429521 0.1511187), wk = 0.0043478 k( 88) = ( 0.5000000 0.2500051 0.1685544), wk = 0.0043478 k( 89) = ( 0.5000000 0.2500051 0.1685544), wk = 0.0043478 k( 90) = ( 0.4821429 0.2410763 0.1625346), wk = 0.0043478 k( 91) = ( 0.4642857 0.2321476 0.1565148), wk = 0.0043478 k( 92) = ( 0.4464286 0.2232188 0.1504950), wk = 0.0043478 k( 93) = ( 0.4285714 0.2142901 0.1444752), wk = 0.0043478 k( 94) = ( 0.4107143 0.2053613 0.1384554), wk = 0.0043478 k( 95) = ( 0.3928571 0.1964326 0.1324356), wk = 0.0043478 k( 96) = ( 0.3750000 0.1875038 0.1264158), wk = 0.0043478 k( 97) = ( 0.3571429 0.1785751 0.1203960), wk = 0.0043478 k( 98) = ( 0.3392857 0.1696463 0.1143762), wk = 0.0043478 k( 99) = ( 0.3214286 0.1607176 0.1083564), wk = 0.0043478 k( 100) = ( 0.3035714 0.1517888 0.1023366), wk = 0.0043478 k( 101) = ( 0.2857143 0.1428600 0.0963168), wk = 0.0043478 k( 102) = ( 0.2678571 0.1339313 0.0902970), wk = 0.0043478 k( 103) = ( 0.2500000 0.1250025 0.0842772), wk = 0.0043478 k( 104) = ( 0.2321429 0.1160738 0.0782574), wk = 0.0043478 k( 105) = ( 0.2142857 0.1071450 0.0722376), wk = 0.0043478 k( 106) = ( 0.1964286 0.0982163 0.0662178), wk = 0.0043478 k( 107) = ( 0.1785714 0.0892875 0.0601980), wk = 0.0043478 k( 108) = ( 0.1607143 0.0803588 0.0541782), wk = 0.0043478 k( 109) = ( 0.1428571 0.0714300 0.0481584), wk = 0.0043478 k( 110) = ( 0.1250000 0.0625013 0.0421386), wk = 0.0043478 k( 111) = ( 0.1071429 0.0535725 0.0361188), wk = 0.0043478 k( 112) = ( 0.0892857 0.0446438 0.0300990), wk = 0.0043478 k( 113) = ( 0.0714286 0.0357150 0.0240792), wk = 0.0043478 k( 114) = ( 0.0535714 0.0267863 0.0180594), wk = 0.0043478 k( 115) = ( 0.0357143 0.0178575 0.0120396), wk = 0.0043478 k( 116) = ( 0.0178571 0.0089288 0.0060198), wk = 0.0043478 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 119) = ( 0.0095694 -0.0071768 -0.0177418), wk = 0.0043478 k( 120) = ( 0.0191388 -0.0143536 -0.0354837), wk = 0.0043478 k( 121) = ( 0.0287082 -0.0215305 -0.0532255), wk = 0.0043478 k( 122) = ( 0.0382777 -0.0287073 -0.0709674), wk = 0.0043478 k( 123) = ( 0.0478471 -0.0358841 -0.0887092), wk = 0.0043478 k( 124) = ( 0.0574165 -0.0430609 -0.1064511), wk = 0.0043478 k( 125) = ( 0.0669859 -0.0502377 -0.1241929), wk = 0.0043478 k( 126) = ( 0.0765553 -0.0574145 -0.1419348), wk = 0.0043478 k( 127) = ( 0.0861247 -0.0645914 -0.1596766), wk = 0.0043478 k( 128) = ( 0.0956941 -0.0717682 -0.1774185), wk = 0.0043478 k( 129) = ( 0.1052635 -0.0789450 -0.1951603), wk = 0.0043478 k( 130) = ( 0.1148330 -0.0861218 -0.2129022), wk = 0.0043478 k( 131) = ( 0.1244024 -0.0932986 -0.2306440), wk = 0.0043478 k( 132) = ( 0.1339718 -0.1004754 -0.2483858), wk = 0.0043478 k( 133) = ( 0.1435412 -0.1076523 -0.2661277), wk = 0.0043478 k( 134) = ( 0.1531106 -0.1148291 -0.2838695), wk = 0.0043478 k( 135) = ( 0.1626800 -0.1220059 -0.3016114), wk = 0.0043478 k( 136) = ( 0.1722494 -0.1291827 -0.3193532), wk = 0.0043478 k( 137) = ( 0.1818189 -0.1363595 -0.3370951), wk = 0.0043478 k( 138) = ( 0.1913883 -0.1435363 -0.3548369), wk = 0.0043478 k( 139) = ( 0.2009577 -0.1507132 -0.3725788), wk = 0.0043478 k( 140) = ( 0.2105271 -0.1578900 -0.3903206), wk = 0.0043478 k( 141) = ( 0.2200965 -0.1650668 -0.4080625), wk = 0.0043478 k( 142) = ( 0.2296659 -0.1722436 -0.4258043), wk = 0.0043478 k( 143) = ( 0.2392353 -0.1794204 -0.4435461), wk = 0.0043478 k( 144) = ( 0.2488047 -0.1865972 -0.4612880), wk = 0.0043478 k( 145) = ( 0.2583742 -0.1937741 -0.4790298), wk = 0.0043478 k( 146) = ( 0.2679436 -0.2009509 -0.4967717), wk = 0.0043478 k( 147) = ( 0.2775130 -0.2081277 -0.5145135), wk = 0.0043478 k( 148) = ( 0.2870824 -0.2153045 -0.5322554), wk = 0.0043478 k( 149) = ( 0.2966518 -0.2224813 -0.5499972), wk = 0.0043478 k( 150) = ( 0.3062212 -0.2296581 -0.5677391), wk = 0.0043478 k( 151) = ( 0.3157906 -0.2368350 -0.5854809), wk = 0.0043478 k( 152) = ( 0.3253601 -0.2440118 -0.6032228), wk = 0.0043478 k( 153) = ( 0.3349295 -0.2511886 -0.6209646), wk = 0.0043478 k( 154) = ( 0.3444989 -0.2583654 -0.6387065), wk = 0.0043478 k( 155) = ( 0.3540683 -0.2655422 -0.6564483), wk = 0.0043478 k( 156) = ( 0.3636377 -0.2727190 -0.6741902), wk = 0.0043478 k( 157) = ( 0.6363623 -0.0227140 -0.5056358), wk = 0.0043478 k( 158) = ( 0.6272715 -0.0045327 -0.5056358), wk = 0.0043478 k( 159) = ( 0.6181806 0.0136486 -0.5056358), wk = 0.0043478 k( 160) = ( 0.6090898 0.0318299 -0.5056358), wk = 0.0043478 k( 161) = ( 0.5999990 0.0500111 -0.5056358), wk = 0.0043478 k( 162) = ( 0.5909082 0.0681924 -0.5056358), wk = 0.0043478 k( 163) = ( 0.5818174 0.0863736 -0.5056358), wk = 0.0043478 k( 164) = ( 0.5727266 0.1045549 -0.5056358), wk = 0.0043478 k( 165) = ( 0.5636357 0.1227362 -0.5056358), wk = 0.0043478 k( 166) = ( 0.5545449 0.1409175 -0.5056358), wk = 0.0043478 k( 167) = ( 0.5454541 0.1590987 -0.5056358), wk = 0.0043478 k( 168) = ( 0.5363633 0.1772800 -0.5056358), wk = 0.0043478 k( 169) = ( 0.5272725 0.1954613 -0.5056358), wk = 0.0043478 k( 170) = ( 0.5181816 0.2136425 -0.5056358), wk = 0.0043478 k( 171) = ( 0.5090908 0.2318238 -0.5056358), wk = 0.0043478 k( 172) = ( 0.5000000 0.2500051 -0.5056358), wk = 0.0043478 k( 173) = ( 0.5000000 0.2500051 -0.5056358), wk = 0.0043478 k( 174) = ( 0.5123966 0.2562035 -0.4903126), wk = 0.0043478 k( 175) = ( 0.5247931 0.2624019 -0.4749895), wk = 0.0043478 k( 176) = ( 0.5371897 0.2686003 -0.4596664), wk = 0.0043478 k( 177) = ( 0.5495863 0.2747987 -0.4443432), wk = 0.0043478 k( 178) = ( 0.5619829 0.2809971 -0.4290201), wk = 0.0043478 k( 179) = ( 0.5743794 0.2871956 -0.4136970), wk = 0.0043478 k( 180) = ( 0.5867760 0.2933940 -0.3983739), wk = 0.0043478 k( 181) = ( 0.5991726 0.2995924 -0.3830508), wk = 0.0043478 k( 182) = ( 0.6115692 0.3057908 -0.3677276), wk = 0.0043478 k( 183) = ( 0.6239657 0.3119892 -0.3524045), wk = 0.0043478 k( 184) = ( 0.6363623 0.3181876 -0.3370814), wk = 0.0043478 k( 185) = ( 0.6363623 0.3181876 -0.3370814), wk = 0.0043478 k( 186) = ( 0.6309078 0.3154603 -0.3168559), wk = 0.0043478 k( 187) = ( 0.6254533 0.3127330 -0.2966305), wk = 0.0043478 k( 188) = ( 0.6199988 0.3100057 -0.2764051), wk = 0.0043478 k( 189) = ( 0.6145443 0.3072784 -0.2561797), wk = 0.0043478 k( 190) = ( 0.6090898 0.3045511 -0.2359542), wk = 0.0043478 k( 191) = ( 0.6036353 0.3018238 -0.2157288), wk = 0.0043478 k( 192) = ( 0.5981808 0.2990965 -0.1955034), wk = 0.0043478 k( 193) = ( 0.5927264 0.2963692 -0.1752779), wk = 0.0043478 k( 194) = ( 0.5872719 0.2936419 -0.1550525), wk = 0.0043478 k( 195) = ( 0.5818174 0.2909146 -0.1348271), wk = 0.0043478 k( 196) = ( 0.5763629 0.2881873 -0.1146016), wk = 0.0043478 k( 197) = ( 0.5709084 0.2854600 -0.0943762), wk = 0.0043478 k( 198) = ( 0.5654539 0.2827327 -0.0741508), wk = 0.0043478 k( 199) = ( 0.5599994 0.2800054 -0.0539254), wk = 0.0043478 k( 200) = ( 0.5545449 0.2772781 -0.0336999), wk = 0.0043478 k( 201) = ( 0.5490904 0.2745508 -0.0134745), wk = 0.0043478 k( 202) = ( 0.5436359 0.2718235 0.0067509), wk = 0.0043478 k( 203) = ( 0.5381814 0.2690962 0.0269764), wk = 0.0043478 k( 204) = ( 0.5327270 0.2663689 0.0472018), wk = 0.0043478 k( 205) = ( 0.5272725 0.2636416 0.0674272), wk = 0.0043478 k( 206) = ( 0.5218180 0.2609143 0.0876527), wk = 0.0043478 k( 207) = ( 0.5163635 0.2581870 0.1078781), wk = 0.0043478 k( 208) = ( 0.5109090 0.2554597 0.1281035), wk = 0.0043478 k( 209) = ( 0.5054545 0.2527324 0.1483290), wk = 0.0043478 k( 210) = ( 0.5000000 0.2500051 0.1685544), wk = 0.0043478 k( 211) = ( 0.5000000 -0.3749873 -0.2528179), wk = 0.0043478 k( 212) = ( 0.5143539 -0.3618291 -0.2439466), wk = 0.0043478 k( 213) = ( 0.5287078 -0.3486710 -0.2350753), wk = 0.0043478 k( 214) = ( 0.5430618 -0.3355128 -0.2262040), wk = 0.0043478 k( 215) = ( 0.5574157 -0.3223546 -0.2173327), wk = 0.0043478 k( 216) = ( 0.5717696 -0.3091965 -0.2084615), wk = 0.0043478 k( 217) = ( 0.5861236 -0.2960383 -0.1995902), wk = 0.0043478 k( 218) = ( 0.6004775 -0.2828802 -0.1907189), wk = 0.0043478 k( 219) = ( 0.6148314 -0.2697220 -0.1818476), wk = 0.0043478 k( 220) = ( 0.6291853 -0.2565638 -0.1729763), wk = 0.0043478 k( 221) = ( 0.6435393 -0.2434057 -0.1641050), wk = 0.0043478 k( 222) = ( 0.6578932 -0.2302475 -0.1552338), wk = 0.0043478 k( 223) = ( 0.6722471 -0.2170894 -0.1463625), wk = 0.0043478 k( 224) = ( 0.6866010 -0.2039312 -0.1374912), wk = 0.0043478 k( 225) = ( 0.7009550 -0.1907730 -0.1286199), wk = 0.0043478 k( 226) = ( 0.7153089 -0.1776149 -0.1197486), wk = 0.0043478 k( 227) = ( 0.7296628 -0.1644567 -0.1108773), wk = 0.0043478 k( 228) = ( 0.7440167 -0.1512985 -0.1020061), wk = 0.0043478 k( 229) = ( 0.7583707 -0.1381404 -0.0931348), wk = 0.0043478 k( 230) = ( 0.7727246 -0.1249822 -0.0842635), wk = 0.0043478 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 2) = ( 0.0156250 0.0000000 -0.0000000), wk = 0.0043478 k( 3) = ( 0.0312500 0.0000000 -0.0000000), wk = 0.0043478 k( 4) = ( 0.0468750 0.0000000 0.0000000), wk = 0.0043478 k( 5) = ( 0.0625000 0.0000000 -0.0000000), wk = 0.0043478 k( 6) = ( 0.0781250 -0.0000000 -0.0000000), wk = 0.0043478 k( 7) = ( 0.0937500 0.0000000 0.0000000), wk = 0.0043478 k( 8) = ( 0.1093750 0.0000000 0.0000000), wk = 0.0043478 k( 9) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0043478 k( 10) = ( 0.1406250 -0.0000000 -0.0000000), wk = 0.0043478 k( 11) = ( 0.1562500 -0.0000000 -0.0000000), wk = 0.0043478 k( 12) = ( 0.1718750 0.0000000 0.0000000), wk = 0.0043478 k( 13) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0043478 k( 14) = ( 0.2031250 0.0000000 0.0000000), wk = 0.0043478 k( 15) = ( 0.2187500 0.0000000 0.0000000), wk = 0.0043478 k( 16) = ( 0.2343750 -0.0000000 -0.0000000), wk = 0.0043478 k( 17) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0043478 k( 18) = ( 0.2656250 0.0000000 0.0000000), wk = 0.0043478 k( 19) = ( 0.2812500 -0.0000000 -0.0000000), wk = 0.0043478 k( 20) = ( 0.2968750 0.0000000 -0.0000000), wk = 0.0043478 k( 21) = ( 0.3125000 -0.0000000 -0.0000000), wk = 0.0043478 k( 22) = ( 0.3281250 0.0000000 0.0000000), wk = 0.0043478 k( 23) = ( 0.3437500 0.0000000 0.0000000), wk = 0.0043478 k( 24) = ( 0.3593750 0.0000000 -0.0000000), wk = 0.0043478 k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0043478 k( 26) = ( 0.3906250 -0.0000000 -0.0000000), wk = 0.0043478 k( 27) = ( 0.4062500 0.0000000 0.0000000), wk = 0.0043478 k( 28) = ( 0.4218750 -0.0000000 -0.0000000), wk = 0.0043478 k( 29) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0043478 k( 30) = ( 0.4531250 0.0000000 0.0000000), wk = 0.0043478 k( 31) = ( 0.4687500 -0.0000000 -0.0000000), wk = 0.0043478 k( 32) = ( 0.4843750 -0.0000000 0.0000000), wk = 0.0043478 k( 33) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0043478 k( 34) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0043478 k( 35) = ( 0.5000000 0.0094698 -0.0094698), wk = 0.0043478 k( 36) = ( 0.5000000 0.0189396 -0.0189396), wk = 0.0043478 k( 37) = ( 0.5000000 0.0284094 -0.0284094), wk = 0.0043478 k( 38) = ( 0.5000000 0.0378792 -0.0378792), wk = 0.0043478 k( 39) = ( 0.5000000 0.0473490 -0.0473490), wk = 0.0043478 k( 40) = ( 0.5000000 0.0568188 -0.0568189), wk = 0.0043478 k( 41) = ( 0.5000000 0.0662887 -0.0662887), wk = 0.0043478 k( 42) = ( 0.5000000 0.0757585 -0.0757585), wk = 0.0043478 k( 43) = ( 0.5000000 0.0852283 -0.0852283), wk = 0.0043478 k( 44) = ( 0.5000000 0.0946981 -0.0946981), wk = 0.0043478 k( 45) = ( 0.5000000 0.1041679 -0.1041679), wk = 0.0043478 k( 46) = ( 0.5000000 0.1136377 -0.1136377), wk = 0.0043478 k( 47) = ( 0.5000000 0.1231075 -0.1231075), wk = 0.0043478 k( 48) = ( 0.5000000 0.1325773 -0.1325773), wk = 0.0043478 k( 49) = ( 0.5000000 0.1420471 -0.1420471), wk = 0.0043478 k( 50) = ( 0.5000000 0.1515169 -0.1515169), wk = 0.0043478 k( 51) = ( 0.5000000 0.1609868 -0.1609868), wk = 0.0043478 k( 52) = ( 0.5000000 0.1704566 -0.1704566), wk = 0.0043478 k( 53) = ( 0.5000000 0.1799264 -0.1799264), wk = 0.0043478 k( 54) = ( 0.5000000 0.1893962 -0.1893962), wk = 0.0043478 k( 55) = ( 0.5000000 0.1988660 -0.1988660), wk = 0.0043478 k( 56) = ( 0.5000000 0.2083358 -0.2083358), wk = 0.0043478 k( 57) = ( 0.5000000 0.2178056 -0.2178056), wk = 0.0043478 k( 58) = ( 0.5000000 0.2272754 -0.2272754), wk = 0.0043478 k( 59) = ( 0.7727246 0.5000000 0.2272754), wk = 0.0043478 k( 60) = ( 0.7633203 0.5000000 0.2366797), wk = 0.0043478 k( 61) = ( 0.7539160 0.5000000 0.2460840), wk = 0.0043478 k( 62) = ( 0.7445117 0.5000000 0.2554883), wk = 0.0043478 k( 63) = ( 0.7351074 0.5000000 0.2648926), wk = 0.0043478 k( 64) = ( 0.7257031 0.5000000 0.2742969), wk = 0.0043478 k( 65) = ( 0.7162988 0.5000000 0.2837012), wk = 0.0043478 k( 66) = ( 0.7068945 0.5000000 0.2931055), wk = 0.0043478 k( 67) = ( 0.6974902 0.5000000 0.3025098), wk = 0.0043478 k( 68) = ( 0.6880859 0.5000000 0.3119141), wk = 0.0043478 k( 69) = ( 0.6786816 0.5000000 0.3213184), wk = 0.0043478 k( 70) = ( 0.6692773 0.5000000 0.3307227), wk = 0.0043478 k( 71) = ( 0.6598730 0.5000000 0.3401270), wk = 0.0043478 k( 72) = ( 0.6504687 0.5000000 0.3495313), wk = 0.0043478 k( 73) = ( 0.6410644 0.5000000 0.3589356), wk = 0.0043478 k( 74) = ( 0.6316601 0.5000000 0.3683399), wk = 0.0043478 k( 75) = ( 0.6222559 0.5000000 0.3777441), wk = 0.0043478 k( 76) = ( 0.6128516 0.5000000 0.3871484), wk = 0.0043478 k( 77) = ( 0.6034473 0.5000000 0.3965527), wk = 0.0043478 k( 78) = ( 0.5940430 0.5000000 0.4059570), wk = 0.0043478 k( 79) = ( 0.5846387 0.5000000 0.4153613), wk = 0.0043478 k( 80) = ( 0.5752344 0.5000000 0.4247656), wk = 0.0043478 k( 81) = ( 0.5658301 0.5000000 0.4341699), wk = 0.0043478 k( 82) = ( 0.5564258 0.5000000 0.4435742), wk = 0.0043478 k( 83) = ( 0.5470215 0.5000000 0.4529785), wk = 0.0043478 k( 84) = ( 0.5376172 0.5000000 0.4623828), wk = 0.0043478 k( 85) = ( 0.5282129 0.5000000 0.4717871), wk = 0.0043478 k( 86) = ( 0.5188086 0.5000000 0.4811914), wk = 0.0043478 k( 87) = ( 0.5094043 0.5000000 0.4905957), wk = 0.0043478 k( 88) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043478 k( 89) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043478 k( 90) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0043478 k( 91) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0043478 k( 92) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0043478 k( 93) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0043478 k( 94) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0043478 k( 95) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0043478 k( 96) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0043478 k( 97) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0043478 k( 98) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0043478 k( 99) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0043478 k( 100) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0043478 k( 101) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0043478 k( 102) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0043478 k( 103) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0043478 k( 104) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0043478 k( 105) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0043478 k( 106) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0043478 k( 107) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0043478 k( 108) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0043478 k( 109) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0043478 k( 110) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0043478 k( 111) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0043478 k( 112) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0043478 k( 113) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0043478 k( 114) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0043478 k( 115) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0043478 k( 116) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0043478 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043478 k( 119) = ( 0.0095694 -0.0000000 -0.0095694), wk = 0.0043478 k( 120) = ( 0.0191388 0.0000000 -0.0191388), wk = 0.0043478 k( 121) = ( 0.0287082 -0.0000000 -0.0287082), wk = 0.0043478 k( 122) = ( 0.0382777 0.0000000 -0.0382776), wk = 0.0043478 k( 123) = ( 0.0478471 0.0000000 -0.0478471), wk = 0.0043478 k( 124) = ( 0.0574165 -0.0000000 -0.0574165), wk = 0.0043478 k( 125) = ( 0.0669859 0.0000000 -0.0669859), wk = 0.0043478 k( 126) = ( 0.0765553 0.0000000 -0.0765553), wk = 0.0043478 k( 127) = ( 0.0861247 -0.0000000 -0.0861247), wk = 0.0043478 k( 128) = ( 0.0956941 0.0000000 -0.0956941), wk = 0.0043478 k( 129) = ( 0.1052635 -0.0000000 -0.1052635), wk = 0.0043478 k( 130) = ( 0.1148330 -0.0000000 -0.1148330), wk = 0.0043478 k( 131) = ( 0.1244024 0.0000000 -0.1244024), wk = 0.0043478 k( 132) = ( 0.1339718 0.0000000 -0.1339718), wk = 0.0043478 k( 133) = ( 0.1435412 -0.0000000 -0.1435412), wk = 0.0043478 k( 134) = ( 0.1531106 0.0000000 -0.1531106), wk = 0.0043478 k( 135) = ( 0.1626800 0.0000000 -0.1626800), wk = 0.0043478 k( 136) = ( 0.1722494 -0.0000000 -0.1722494), wk = 0.0043478 k( 137) = ( 0.1818189 0.0000000 -0.1818189), wk = 0.0043478 k( 138) = ( 0.1913883 -0.0000000 -0.1913883), wk = 0.0043478 k( 139) = ( 0.2009577 0.0000000 -0.2009577), wk = 0.0043478 k( 140) = ( 0.2105271 -0.0000000 -0.2105271), wk = 0.0043478 k( 141) = ( 0.2200965 0.0000000 -0.2200965), wk = 0.0043478 k( 142) = ( 0.2296659 -0.0000000 -0.2296659), wk = 0.0043478 k( 143) = ( 0.2392353 0.0000000 -0.2392353), wk = 0.0043478 k( 144) = ( 0.2488047 0.0000000 -0.2488047), wk = 0.0043478 k( 145) = ( 0.2583742 -0.0000000 -0.2583742), wk = 0.0043478 k( 146) = ( 0.2679436 -0.0000000 -0.2679436), wk = 0.0043478 k( 147) = ( 0.2775130 0.0000000 -0.2775130), wk = 0.0043478 k( 148) = ( 0.2870824 -0.0000000 -0.2870824), wk = 0.0043478 k( 149) = ( 0.2966518 0.0000000 -0.2966518), wk = 0.0043478 k( 150) = ( 0.3062212 0.0000000 -0.3062212), wk = 0.0043478 k( 151) = ( 0.3157906 0.0000000 -0.3157906), wk = 0.0043478 k( 152) = ( 0.3253601 0.0000000 -0.3253601), wk = 0.0043478 k( 153) = ( 0.3349295 0.0000000 -0.3349295), wk = 0.0043478 k( 154) = ( 0.3444989 -0.0000000 -0.3444989), wk = 0.0043478 k( 155) = ( 0.3540683 0.0000000 -0.3540683), wk = 0.0043478 k( 156) = ( 0.3636377 -0.0000000 -0.3636377), wk = 0.0043478 k( 157) = ( 0.6363623 0.3636377 0.0000000), wk = 0.0043478 k( 158) = ( 0.6272715 0.3727285 0.0000000), wk = 0.0043478 k( 159) = ( 0.6181806 0.3818194 0.0000000), wk = 0.0043478 k( 160) = ( 0.6090898 0.3909102 0.0000000), wk = 0.0043478 k( 161) = ( 0.5999990 0.4000010 0.0000000), wk = 0.0043478 k( 162) = ( 0.5909082 0.4090918 0.0000000), wk = 0.0043478 k( 163) = ( 0.5818174 0.4181826 0.0000000), wk = 0.0043478 k( 164) = ( 0.5727266 0.4272734 0.0000000), wk = 0.0043478 k( 165) = ( 0.5636357 0.4363643 -0.0000000), wk = 0.0043478 k( 166) = ( 0.5545449 0.4454551 0.0000000), wk = 0.0043478 k( 167) = ( 0.5454541 0.4545459 -0.0000000), wk = 0.0043478 k( 168) = ( 0.5363633 0.4636367 0.0000000), wk = 0.0043478 k( 169) = ( 0.5272725 0.4727275 -0.0000000), wk = 0.0043478 k( 170) = ( 0.5181816 0.4818184 0.0000000), wk = 0.0043478 k( 171) = ( 0.5090908 0.4909092 -0.0000000), wk = 0.0043478 k( 172) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043478 k( 173) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0043478 k( 174) = ( 0.5123966 0.5123966 0.0206614), wk = 0.0043478 k( 175) = ( 0.5247931 0.5247931 0.0413228), wk = 0.0043478 k( 176) = ( 0.5371897 0.5371897 0.0619842), wk = 0.0043478 k( 177) = ( 0.5495863 0.5495863 0.0826456), wk = 0.0043478 k( 178) = ( 0.5619829 0.5619829 0.1033070), wk = 0.0043478 k( 179) = ( 0.5743794 0.5743794 0.1239684), wk = 0.0043478 k( 180) = ( 0.5867760 0.5867760 0.1446298), wk = 0.0043478 k( 181) = ( 0.5991726 0.5991726 0.1652912), wk = 0.0043478 k( 182) = ( 0.6115692 0.6115692 0.1859526), wk = 0.0043478 k( 183) = ( 0.6239657 0.6239657 0.2066140), wk = 0.0043478 k( 184) = ( 0.6363623 0.6363623 0.2272754), wk = 0.0043478 k( 185) = ( 0.6363623 0.6363623 0.2272754), wk = 0.0043478 k( 186) = ( 0.6309078 0.6309078 0.2381844), wk = 0.0043478 k( 187) = ( 0.6254533 0.6254533 0.2490934), wk = 0.0043478 k( 188) = ( 0.6199988 0.6199988 0.2600024), wk = 0.0043478 k( 189) = ( 0.6145443 0.6145443 0.2709113), wk = 0.0043478 k( 190) = ( 0.6090898 0.6090898 0.2818203), wk = 0.0043478 k( 191) = ( 0.6036353 0.6036353 0.2927293), wk = 0.0043478 k( 192) = ( 0.5981808 0.5981808 0.3036383), wk = 0.0043478 k( 193) = ( 0.5927264 0.5927264 0.3145473), wk = 0.0043478 k( 194) = ( 0.5872719 0.5872719 0.3254563), wk = 0.0043478 k( 195) = ( 0.5818174 0.5818174 0.3363653), wk = 0.0043478 k( 196) = ( 0.5763629 0.5763629 0.3472742), wk = 0.0043478 k( 197) = ( 0.5709084 0.5709084 0.3581832), wk = 0.0043478 k( 198) = ( 0.5654539 0.5654539 0.3690922), wk = 0.0043478 k( 199) = ( 0.5599994 0.5599994 0.3800012), wk = 0.0043478 k( 200) = ( 0.5545449 0.5545449 0.3909102), wk = 0.0043478 k( 201) = ( 0.5490904 0.5490904 0.4018192), wk = 0.0043478 k( 202) = ( 0.5436359 0.5436359 0.4127281), wk = 0.0043478 k( 203) = ( 0.5381814 0.5381814 0.4236371), wk = 0.0043478 k( 204) = ( 0.5327270 0.5327270 0.4345461), wk = 0.0043478 k( 205) = ( 0.5272725 0.5272725 0.4454551), wk = 0.0043478 k( 206) = ( 0.5218180 0.5218180 0.4563641), wk = 0.0043478 k( 207) = ( 0.5163635 0.5163635 0.4672731), wk = 0.0043478 k( 208) = ( 0.5109090 0.5109090 0.4781820), wk = 0.0043478 k( 209) = ( 0.5054545 0.5054545 0.4890910), wk = 0.0043478 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043478 k( 211) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0043478 k( 212) = ( 0.5143539 0.0191388 0.0191388), wk = 0.0043478 k( 213) = ( 0.5287078 0.0382777 0.0382776), wk = 0.0043478 k( 214) = ( 0.5430618 0.0574165 0.0574165), wk = 0.0043478 k( 215) = ( 0.5574157 0.0765553 0.0765553), wk = 0.0043478 k( 216) = ( 0.5717696 0.0956941 0.0956941), wk = 0.0043478 k( 217) = ( 0.5861236 0.1148330 0.1148330), wk = 0.0043478 k( 218) = ( 0.6004775 0.1339718 0.1339718), wk = 0.0043478 k( 219) = ( 0.6148314 0.1531106 0.1531106), wk = 0.0043478 k( 220) = ( 0.6291853 0.1722494 0.1722494), wk = 0.0043478 k( 221) = ( 0.6435393 0.1913883 0.1913883), wk = 0.0043478 k( 222) = ( 0.6578932 0.2105271 0.2105271), wk = 0.0043478 k( 223) = ( 0.6722471 0.2296659 0.2296659), wk = 0.0043478 k( 224) = ( 0.6866010 0.2488047 0.2488047), wk = 0.0043478 k( 225) = ( 0.7009550 0.2679436 0.2679436), wk = 0.0043478 k( 226) = ( 0.7153089 0.2870824 0.2870824), wk = 0.0043478 k( 227) = ( 0.7296628 0.3062212 0.3062212), wk = 0.0043478 k( 228) = ( 0.7440167 0.3253601 0.3253600), wk = 0.0043478 k( 229) = ( 0.7583707 0.3444989 0.3444989), wk = 0.0043478 k( 230) = ( 0.7727246 0.3636377 0.3636377), wk = 0.0043478 Dense grid: 77429 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 52607 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 378, 70) NL pseudopotentials 0.78 Mb ( 189, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2151) G-vector shells 0.01 Mb ( 1793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 378, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.58 Mb ( 272, 2, 70) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./FeCl3.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 4.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 6.1 secs Computing kpt #: 5 total cpu time spent up to now is 7.0 secs Computing kpt #: 6 total cpu time spent up to now is 7.9 secs Computing kpt #: 7 total cpu time spent up to now is 8.8 secs Computing kpt #: 8 total cpu time spent up to now is 9.7 secs Computing kpt #: 9 total cpu time spent up to now is 10.7 secs Computing kpt #: 10 total cpu time spent up to now is 11.6 secs Computing kpt #: 11 total cpu time spent up to now is 12.5 secs Computing kpt #: 12 total cpu time spent up to now is 13.5 secs Computing kpt #: 13 total cpu time spent up to now is 14.4 secs Computing kpt #: 14 total cpu time spent up to now is 15.4 secs Computing kpt #: 15 total cpu time spent up to now is 16.3 secs Computing kpt #: 16 total cpu time spent up to now is 17.3 secs Computing kpt #: 17 total cpu time spent up to now is 18.3 secs Computing kpt #: 18 total cpu time spent up to now is 19.3 secs Computing kpt #: 19 total cpu time spent up to now is 20.5 secs Computing kpt #: 20 total cpu time spent up to now is 21.7 secs Computing kpt #: 21 total cpu time spent up to now is 22.9 secs Computing kpt #: 22 total cpu time spent up to now is 24.2 secs Computing kpt #: 23 total cpu time spent up to now is 25.5 secs Computing kpt #: 24 total cpu time spent up to now is 26.7 secs Computing kpt #: 25 total cpu time spent up to now is 28.0 secs Computing kpt #: 26 total cpu time spent up to now is 29.3 secs Computing kpt #: 27 total cpu time spent up to now is 30.5 secs Computing kpt #: 28 total cpu time spent up to now is 31.8 secs Computing kpt #: 29 total cpu time spent up to now is 33.0 secs Computing kpt #: 30 total cpu time spent up to now is 34.3 secs Computing kpt #: 31 total cpu time spent up to now is 35.6 secs Computing kpt #: 32 total cpu time spent up to now is 36.9 secs Computing kpt #: 33 total cpu time spent up to now is 38.2 secs Computing kpt #: 34 total cpu time spent up to now is 39.5 secs Computing kpt #: 35 total cpu time spent up to now is 40.8 secs Computing kpt #: 36 total cpu time spent up to now is 42.1 secs Computing kpt #: 37 total cpu time spent up to now is 43.3 secs Computing kpt #: 38 total cpu time spent up to now is 44.6 secs Computing kpt #: 39 total cpu time spent up to now is 45.9 secs Computing kpt #: 40 total cpu time spent up to now is 47.2 secs Computing kpt #: 41 total cpu time spent up to now is 48.4 secs Computing kpt #: 42 total cpu time spent up to now is 49.7 secs Computing kpt #: 43 total cpu time spent up to now is 51.0 secs Computing kpt #: 44 total cpu time spent up to now is 52.2 secs Computing kpt #: 45 total cpu time spent up to now is 53.5 secs Computing kpt #: 46 total cpu time spent up to now is 54.8 secs Computing kpt #: 47 total cpu time spent up to now is 56.0 secs Computing kpt #: 48 total cpu time spent up to now is 57.4 secs Computing kpt #: 49 total cpu time spent up to now is 58.7 secs Computing kpt #: 50 total cpu time spent up to now is 60.1 secs Computing kpt #: 51 total cpu time spent up to now is 61.6 secs Computing kpt #: 52 total cpu time spent up to now is 63.1 secs Computing kpt #: 53 total cpu time spent up to now is 64.5 secs Computing kpt #: 54 total cpu time spent up to now is 65.9 secs Computing kpt #: 55 total cpu time spent up to now is 67.2 secs Computing kpt #: 56 total cpu time spent up to now is 68.5 secs Computing kpt #: 57 total cpu time spent up to now is 69.8 secs Computing kpt #: 58 total cpu time spent up to now is 71.1 secs Computing kpt #: 59 total cpu time spent up to now is 72.5 secs Computing kpt #: 60 total cpu time spent up to now is 73.8 secs Computing kpt #: 61 total cpu time spent up to now is 75.1 secs Computing kpt #: 62 total cpu time spent up to now is 76.4 secs Computing kpt #: 63 total cpu time spent up to now is 77.7 secs Computing kpt #: 64 total cpu time spent up to now is 78.9 secs Computing kpt #: 65 total cpu time spent up to now is 80.2 secs Computing kpt #: 66 total cpu time spent up to now is 81.5 secs Computing kpt #: 67 total cpu time spent up to now is 82.8 secs Computing kpt #: 68 total cpu time spent up to now is 84.0 secs Computing kpt #: 69 total cpu time spent up to now is 85.3 secs Computing kpt #: 70 total cpu time spent up to now is 86.6 secs Computing kpt #: 71 total cpu time spent up to now is 87.9 secs Computing kpt #: 72 total cpu time spent up to now is 89.2 secs Computing kpt #: 73 total cpu time spent up to now is 90.5 secs Computing kpt #: 74 total cpu time spent up to now is 91.8 secs Computing kpt #: 75 total cpu time spent up to now is 93.1 secs Computing kpt #: 76 total cpu time spent up to now is 94.4 secs Computing kpt #: 77 total cpu time spent up to now is 95.7 secs Computing kpt #: 78 total cpu time spent up to now is 97.0 secs Computing kpt #: 79 total cpu time spent up to now is 98.3 secs Computing kpt #: 80 total cpu time spent up to now is 99.7 secs Computing kpt #: 81 total cpu time spent up to now is 101.0 secs Computing kpt #: 82 total cpu time spent up to now is 102.3 secs Computing kpt #: 83 total cpu time spent up to now is 103.7 secs Computing kpt #: 84 total cpu time spent up to now is 105.0 secs Computing kpt #: 85 total cpu time spent up to now is 106.3 secs Computing kpt #: 86 total cpu time spent up to now is 107.6 secs Computing kpt #: 87 total cpu time spent up to now is 108.9 secs Computing kpt #: 88 total cpu time spent up to now is 110.2 secs Computing kpt #: 89 total cpu time spent up to now is 111.5 secs Computing kpt #: 90 total cpu time spent up to now is 112.8 secs Computing kpt #: 91 total cpu time spent up to now is 114.1 secs Computing kpt #: 92 total cpu time spent up to now is 115.4 secs Computing kpt #: 93 total cpu time spent up to now is 116.7 secs Computing kpt #: 94 total cpu time spent up to now is 117.9 secs Computing kpt #: 95 total cpu time spent up to now is 119.2 secs Computing kpt #: 96 total cpu time spent up to now is 120.5 secs Computing kpt #: 97 total cpu time spent up to now is 121.7 secs Computing kpt #: 98 total cpu time spent up to now is 122.9 secs Computing kpt #: 99 total cpu time spent up to now is 124.2 secs Computing kpt #: 100 total cpu time spent up to now is 125.3 secs Computing kpt #: 101 total cpu time spent up to now is 126.5 secs Computing kpt #: 102 total cpu time spent up to now is 127.6 secs Computing kpt #: 103 total cpu time spent up to now is 128.7 secs Computing kpt #: 104 total cpu time spent up to now is 129.7 secs Computing kpt #: 105 total cpu time spent up to now is 130.7 secs Computing kpt #: 106 total cpu time spent up to now is 131.6 secs Computing kpt #: 107 total cpu time spent up to now is 132.6 secs Computing kpt #: 108 total cpu time spent up to now is 133.5 secs Computing kpt #: 109 total cpu time spent up to now is 134.5 secs Computing kpt #: 110 total cpu time spent up to now is 135.4 secs Computing kpt #: 111 total cpu time spent up to now is 136.3 secs Computing kpt #: 112 total cpu time spent up to now is 137.3 secs Computing kpt #: 113 total cpu time spent up to now is 138.2 secs Computing kpt #: 114 total cpu time spent up to now is 139.1 secs Computing kpt #: 115 total cpu time spent up to now is 140.0 secs Computing kpt #: 116 total cpu time spent up to now is 140.9 secs Computing kpt #: 117 total cpu time spent up to now is 141.8 secs Computing kpt #: 118 total cpu time spent up to now is 142.7 secs Computing kpt #: 119 total cpu time spent up to now is 143.6 secs Computing kpt #: 120 total cpu time spent up to now is 144.5 secs Computing kpt #: 121 total cpu time spent up to now is 145.4 secs Computing kpt #: 122 total cpu time spent up to now is 146.3 secs Computing kpt #: 123 total cpu time spent up to now is 147.2 secs Computing kpt #: 124 total cpu time spent up to now is 148.1 secs Computing kpt #: 125 total cpu time spent up to now is 149.0 secs Computing kpt #: 126 total cpu time spent up to now is 150.0 secs Computing kpt #: 127 total cpu time spent up to now is 150.9 secs Computing kpt #: 128 total cpu time spent up to now is 151.8 secs Computing kpt #: 129 total cpu time spent up to now is 152.7 secs Computing kpt #: 130 total cpu time spent up to now is 153.7 secs Computing kpt #: 131 total cpu time spent up to now is 154.7 secs Computing kpt #: 132 total cpu time spent up to now is 155.6 secs Computing kpt #: 133 total cpu time spent up to now is 156.6 secs Computing kpt #: 134 total cpu time spent up to now is 157.6 secs Computing kpt #: 135 total cpu time spent up to now is 158.6 secs Computing kpt #: 136 total cpu time spent up to now is 159.8 secs Computing kpt #: 137 total cpu time spent up to now is 161.0 secs Computing kpt #: 138 total cpu time spent up to now is 162.3 secs Computing kpt #: 139 total cpu time spent up to now is 163.6 secs Computing kpt #: 140 total cpu time spent up to now is 164.9 secs Computing kpt #: 141 total cpu time spent up to now is 166.3 secs Computing kpt #: 142 total cpu time spent up to now is 167.6 secs Computing kpt #: 143 total cpu time spent up to now is 169.0 secs Computing kpt #: 144 total cpu time spent up to now is 170.3 secs Computing kpt #: 145 total cpu time spent up to now is 171.7 secs Computing kpt #: 146 total cpu time spent up to now is 173.1 secs Computing kpt #: 147 total cpu time spent up to now is 174.5 secs Computing kpt #: 148 total cpu time spent up to now is 175.9 secs Computing kpt #: 149 total cpu time spent up to now is 177.2 secs Computing kpt #: 150 total cpu time spent up to now is 178.5 secs Computing kpt #: 151 total cpu time spent up to now is 179.9 secs Computing kpt #: 152 total cpu time spent up to now is 181.2 secs Computing kpt #: 153 total cpu time spent up to now is 182.5 secs Computing kpt #: 154 total cpu time spent up to now is 183.8 secs Computing kpt #: 155 total cpu time spent up to now is 185.2 secs Computing kpt #: 156 total cpu time spent up to now is 186.7 secs Computing kpt #: 157 total cpu time spent up to now is 188.1 secs Computing kpt #: 158 total cpu time spent up to now is 189.7 secs Computing kpt #: 159 total cpu time spent up to now is 191.2 secs Computing kpt #: 160 total cpu time spent up to now is 192.8 secs Computing kpt #: 161 total cpu time spent up to now is 194.3 secs Computing kpt #: 162 total cpu time spent up to now is 195.9 secs Computing kpt #: 163 total cpu time spent up to now is 197.2 secs Computing kpt #: 164 total cpu time spent up to now is 198.5 secs Computing kpt #: 165 total cpu time spent up to now is 199.8 secs Computing kpt #: 166 total cpu time spent up to now is 201.1 secs Computing kpt #: 167 total cpu time spent up to now is 202.4 secs Computing kpt #: 168 total cpu time spent up to now is 203.6 secs Computing kpt #: 169 total cpu time spent up to now is 204.9 secs Computing kpt #: 170 total cpu time spent up to now is 206.2 secs Computing kpt #: 171 total cpu time spent up to now is 207.5 secs Computing kpt #: 172 total cpu time spent up to now is 208.8 secs Computing kpt #: 173 total cpu time spent up to now is 210.1 secs Computing kpt #: 174 total cpu time spent up to now is 211.4 secs Computing kpt #: 175 total cpu time spent up to now is 212.7 secs Computing kpt #: 176 total cpu time spent up to now is 214.0 secs Computing kpt #: 177 total cpu time spent up to now is 215.3 secs Computing kpt #: 178 total cpu time spent up to now is 216.5 secs Computing kpt #: 179 total cpu time spent up to now is 217.8 secs Computing kpt #: 180 total cpu time spent up to now is 219.0 secs Computing kpt #: 181 total cpu time spent up to now is 220.3 secs Computing kpt #: 182 total cpu time spent up to now is 221.5 secs Computing kpt #: 183 total cpu time spent up to now is 222.8 secs Computing kpt #: 184 total cpu time spent up to now is 224.0 secs Computing kpt #: 185 total cpu time spent up to now is 225.3 secs Computing kpt #: 186 total cpu time spent up to now is 226.5 secs Computing kpt #: 187 total cpu time spent up to now is 227.7 secs Computing kpt #: 188 total cpu time spent up to now is 228.9 secs Computing kpt #: 189 total cpu time spent up to now is 230.2 secs Computing kpt #: 190 total cpu time spent up to now is 231.4 secs Computing kpt #: 191 total cpu time spent up to now is 232.6 secs Computing kpt #: 192 total cpu time spent up to now is 233.9 secs Computing kpt #: 193 total cpu time spent up to now is 235.1 secs Computing kpt #: 194 total cpu time spent up to now is 236.4 secs Computing kpt #: 195 total cpu time spent up to now is 237.6 secs Computing kpt #: 196 total cpu time spent up to now is 239.3 secs Computing kpt #: 197 total cpu time spent up to now is 240.6 secs Computing kpt #: 198 total cpu time spent up to now is 241.9 secs Computing kpt #: 199 total cpu time spent up to now is 243.1 secs Computing kpt #: 200 total cpu time spent up to now is 244.4 secs Computing kpt #: 201 total cpu time spent up to now is 245.7 secs Computing kpt #: 202 total cpu time spent up to now is 247.0 secs Computing kpt #: 203 total cpu time spent up to now is 248.3 secs Computing kpt #: 204 total cpu time spent up to now is 249.7 secs Computing kpt #: 205 total cpu time spent up to now is 251.0 secs Computing kpt #: 206 total cpu time spent up to now is 252.3 secs Computing kpt #: 207 total cpu time spent up to now is 253.6 secs Computing kpt #: 208 total cpu time spent up to now is 254.9 secs Computing kpt #: 209 total cpu time spent up to now is 256.3 secs Computing kpt #: 210 total cpu time spent up to now is 257.6 secs Computing kpt #: 211 total cpu time spent up to now is 258.9 secs Computing kpt #: 212 total cpu time spent up to now is 260.2 secs Computing kpt #: 213 total cpu time spent up to now is 261.5 secs Computing kpt #: 214 total cpu time spent up to now is 262.8 secs Computing kpt #: 215 total cpu time spent up to now is 264.1 secs Computing kpt #: 216 total cpu time spent up to now is 265.3 secs Computing kpt #: 217 total cpu time spent up to now is 266.6 secs Computing kpt #: 218 total cpu time spent up to now is 267.9 secs Computing kpt #: 219 total cpu time spent up to now is 269.1 secs Computing kpt #: 220 total cpu time spent up to now is 270.4 secs Computing kpt #: 221 total cpu time spent up to now is 271.6 secs Computing kpt #: 222 total cpu time spent up to now is 272.9 secs Computing kpt #: 223 total cpu time spent up to now is 274.1 secs Computing kpt #: 224 total cpu time spent up to now is 275.4 secs Computing kpt #: 225 total cpu time spent up to now is 276.6 secs Computing kpt #: 226 total cpu time spent up to now is 277.9 secs Computing kpt #: 227 total cpu time spent up to now is 279.1 secs Computing kpt #: 228 total cpu time spent up to now is 280.3 secs Computing kpt #: 229 total cpu time spent up to now is 281.6 secs Computing kpt #: 230 total cpu time spent up to now is 282.8 secs ethr = 1.72E-08, avg # of iterations = 29.2 total cpu time spent up to now is 282.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6605 PWs) bands (ev): -12.3888 -12.3888 -11.4927 -11.4927 -11.3866 -11.3866 -11.3836 -11.3836 -11.2748 -11.2748 -11.2741 -11.2741 -1.9566 -1.9566 -1.8857 -1.8857 -1.1269 -1.1269 -1.0985 -1.0985 -0.9382 -0.9382 -0.8932 -0.8932 -0.8223 -0.8223 -0.3309 -0.3309 -0.3179 -0.3179 0.1865 0.1865 0.1879 0.1879 0.1965 0.1965 0.7310 0.7310 1.4161 1.4161 1.4292 1.4292 1.5843 1.5843 1.6951 1.6951 1.7814 1.7814 2.6349 2.6349 2.7424 2.7424 2.7496 2.7496 2.8516 2.8516 2.9209 2.9209 2.9870 2.9870 4.2075 4.2075 4.2112 4.2112 4.3576 4.3576 4.3590 4.3590 8.6646 8.6646 k = 0.0156-0.0117-0.0079 ( 6617 PWs) bands (ev): -12.3883 -12.3883 -11.4926 -11.4926 -11.3870 -11.3870 -11.3840 -11.3840 -11.2749 -11.2749 -11.2742 -11.2742 -1.9570 -1.9570 -1.8851 -1.8851 -1.1262 -1.1262 -1.0976 -1.0976 -0.9408 -0.9408 -0.8975 -0.8975 -0.8155 -0.8155 -0.3311 -0.3311 -0.3181 -0.3181 0.1803 0.1803 0.1925 0.1925 0.2011 0.2011 0.7315 0.7315 1.4147 1.4147 1.4276 1.4276 1.5830 1.5830 1.6931 1.6931 1.7811 1.7811 2.6347 2.6347 2.7428 2.7428 2.7501 2.7501 2.8516 2.8516 2.9213 2.9213 2.9871 2.9871 4.2072 4.2072 4.2109 4.2109 4.3573 4.3573 4.3588 4.3588 8.6682 8.6682 k = 0.0312-0.0234-0.0158 ( 6614 PWs) bands (ev): -12.3867 -12.3867 -11.4921 -11.4921 -11.3884 -11.3884 -11.3849 -11.3849 -11.2751 -11.2751 -11.2743 -11.2743 -1.9580 -1.9580 -1.8832 -1.8832 -1.1244 -1.1244 -1.0947 -1.0947 -0.9487 -0.9487 -0.9062 -0.9062 -0.7992 -0.7992 -0.3318 -0.3318 -0.3186 -0.3186 0.1749 0.1749 0.1951 0.1951 0.2129 0.2129 0.7331 0.7331 1.4105 1.4105 1.4231 1.4231 1.5787 1.5787 1.6874 1.6874 1.7803 1.7803 2.6345 2.6345 2.7440 2.7440 2.7518 2.7518 2.8517 2.8517 2.9227 2.9227 2.9875 2.9875 4.2063 4.2063 4.2105 4.2105 4.3559 4.3559 4.3586 4.3586 8.6791 8.6791 k = 0.0469-0.0352-0.0237 ( 6614 PWs) bands (ev): -12.3840 -12.3840 -11.4913 -11.4913 -11.3911 -11.3911 -11.3858 -11.3858 -11.2757 -11.2757 -11.2745 -11.2745 -1.9597 -1.9597 -1.8799 -1.8799 -1.1228 -1.1228 -1.0888 -1.0888 -0.9615 -0.9615 -0.9143 -0.9143 -0.7786 -0.7786 -0.3331 -0.3331 -0.3194 -0.3194 0.1711 0.1711 0.1987 0.1987 0.2281 0.2281 0.7357 0.7357 1.4029 1.4029 1.4161 1.4161 1.5709 1.5709 1.6788 1.6788 1.7791 1.7791 2.6341 2.6341 2.7455 2.7455 2.7547 2.7547 2.8520 2.8520 2.9250 2.9250 2.9881 2.9881 4.2043 4.2043 4.2101 4.2101 4.3534 4.3534 4.3587 4.3587 8.6971 8.6971 k = 0.0625-0.0469-0.0316 ( 6609 PWs) bands (ev): -12.3803 -12.3803 -11.4902 -11.4902 -11.3953 -11.3953 -11.3869 -11.3869 -11.2765 -11.2765 -11.2748 -11.2748 -1.9619 -1.9619 -1.8755 -1.8755 -1.1225 -1.1225 -1.0793 -1.0793 -0.9771 -0.9771 -0.9210 -0.9210 -0.7559 -0.7559 -0.3352 -0.3352 -0.3201 -0.3201 0.1682 0.1682 0.2042 0.2042 0.2462 0.2462 0.7391 0.7391 1.3918 1.3918 1.4071 1.4071 1.5588 1.5588 1.6682 1.6682 1.7777 1.7777 2.6337 2.6337 2.7470 2.7470 2.7586 2.7586 2.8525 2.8525 2.9281 2.9281 2.9890 2.9890 4.2013 4.2013 4.2099 4.2099 4.3498 4.3498 4.3589 4.3589 8.7221 8.7221 k = 0.0781-0.0586-0.0395 ( 6599 PWs) bands (ev): -12.3756 -12.3756 -11.4888 -11.4888 -11.4007 -11.4007 -11.3881 -11.3881 -11.2777 -11.2777 -11.2751 -11.2751 -1.9644 -1.9644 -1.8697 -1.8697 -1.1236 -1.1236 -1.0672 -1.0672 -0.9925 -0.9925 -0.9272 -0.9272 -0.7323 -0.7323 -0.3381 -0.3381 -0.3208 -0.3208 0.1657 0.1657 0.2124 0.2124 0.2668 0.2668 0.7433 0.7433 1.3772 1.3772 1.3959 1.3959 1.5415 1.5415 1.6570 1.6570 1.7760 1.7760 2.6335 2.6335 2.7484 2.7484 2.7631 2.7631 2.8536 2.8536 2.9318 2.9318 2.9904 2.9904 4.1974 4.1974 4.2099 4.2099 4.3454 4.3454 4.3589 4.3589 8.7539 8.7539 k = 0.0938-0.0703-0.0474 ( 6591 PWs) bands (ev): -12.3698 -12.3698 -11.4871 -11.4871 -11.4074 -11.4074 -11.3895 -11.3895 -11.2790 -11.2790 -11.2755 -11.2755 -1.9671 -1.9671 -1.8628 -1.8628 -1.1260 -1.1260 -1.0559 -1.0559 -1.0036 -1.0036 -0.9330 -0.9330 -0.7081 -0.7081 -0.3421 -0.3421 -0.3214 -0.3214 0.1631 0.1631 0.2235 0.2235 0.2898 0.2898 0.7481 0.7481 1.3598 1.3598 1.3819 1.3819 1.5195 1.5195 1.6463 1.6463 1.7739 1.7739 2.6335 2.6335 2.7497 2.7497 2.7678 2.7678 2.8552 2.8552 2.9360 2.9360 2.9924 2.9924 4.1928 4.1928 4.2099 4.2099 4.3404 4.3404 4.3587 4.3587 8.7923 8.7923 k = 0.1094-0.0820-0.0553 ( 6589 PWs) bands (ev): -12.3631 -12.3631 -11.4852 -11.4852 -11.4152 -11.4152 -11.3910 -11.3910 -11.2806 -11.2806 -11.2760 -11.2760 -1.9700 -1.9700 -1.8546 -1.8546 -1.1297 -1.1297 -1.0536 -1.0536 -1.0022 -1.0022 -0.9384 -0.9384 -0.6839 -0.6839 -0.3469 -0.3469 -0.3220 -0.3220 0.1601 0.1601 0.2376 0.2376 0.3148 0.3148 0.7533 0.7533 1.3396 1.3396 1.3640 1.3640 1.4939 1.4939 1.6364 1.6364 1.7714 1.7714 2.6336 2.6336 2.7508 2.7508 2.7721 2.7721 2.8577 2.8577 2.9404 2.9404 2.9950 2.9950 4.1876 4.1876 4.2100 4.2100 4.3348 4.3348 4.3582 4.3582 8.8369 8.8369 k = 0.1250-0.0937-0.0632 ( 6587 PWs) bands (ev): -12.3553 -12.3553 -11.4829 -11.4829 -11.4241 -11.4241 -11.3927 -11.3927 -11.2825 -11.2825 -11.2766 -11.2766 -1.9728 -1.9728 -1.8452 -1.8452 -1.1347 -1.1347 -1.0616 -1.0616 -0.9872 -0.9872 -0.9429 -0.9429 -0.6596 -0.6596 -0.3525 -0.3525 -0.3227 -0.3227 0.1565 0.1565 0.2546 0.2546 0.3418 0.3418 0.7586 0.7586 1.3164 1.3164 1.3414 1.3414 1.4674 1.4674 1.6274 1.6274 1.7683 1.7683 2.6337 2.6337 2.7516 2.7516 2.7758 2.7758 2.8611 2.8611 2.9448 2.9448 2.9984 2.9984 4.1820 4.1820 4.2101 4.2101 4.3288 4.3288 4.3574 4.3574 8.8874 8.8874 k = 0.1406-0.1055-0.0711 ( 6588 PWs) bands (ev): -12.3465 -12.3465 -11.4805 -11.4805 -11.4340 -11.4340 -11.3945 -11.3945 -11.2845 -11.2845 -11.2774 -11.2774 -1.9754 -1.9754 -1.8347 -1.8347 -1.1413 -1.1413 -1.0725 -1.0725 -0.9686 -0.9686 -0.9435 -0.9435 -0.6356 -0.6356 -0.3588 -0.3588 -0.3235 -0.3235 0.1523 0.1523 0.2744 0.2744 0.3705 0.3705 0.7637 0.7637 1.2883 1.2883 1.3150 1.3150 1.4424 1.4424 1.6189 1.6189 1.7644 1.7644 2.6338 2.6338 2.7520 2.7520 2.7788 2.7788 2.8654 2.8654 2.9490 2.9490 3.0029 3.0029 4.1762 4.1762 4.2102 4.2102 4.3226 4.3226 4.3561 4.3561 8.9434 8.9434 k = 0.1562-0.1172-0.0790 ( 6576 PWs) bands (ev): -12.3368 -12.3368 -11.4779 -11.4779 -11.4449 -11.4449 -11.3964 -11.3964 -11.2868 -11.2868 -11.2784 -11.2784 -1.9778 -1.9778 -1.8231 -1.8231 -1.1498 -1.1498 -1.0823 -1.0823 -0.9610 -0.9610 -0.9293 -0.9293 -0.6120 -0.6120 -0.3654 -0.3654 -0.3244 -0.3244 0.1474 0.1474 0.2967 0.2967 0.4005 0.4005 0.7684 0.7684 1.2519 1.2519 1.2883 1.2883 1.4203 1.4203 1.6110 1.6110 1.7596 1.7596 2.6337 2.6337 2.7520 2.7520 2.7811 2.7811 2.8705 2.8705 2.9528 2.9528 3.0084 3.0084 4.1702 4.1702 4.2104 4.2104 4.3164 4.3164 4.3543 4.3543 9.0046 9.0046 k = 0.1719-0.1289-0.0869 ( 6582 PWs) bands (ev): -12.3261 -12.3261 -11.4755 -11.4755 -11.4563 -11.4563 -11.3985 -11.3985 -11.2892 -11.2892 -11.2795 -11.2795 -1.9799 -1.9799 -1.8103 -1.8103 -1.1600 -1.1600 -1.0901 -1.0901 -0.9619 -0.9619 -0.9037 -0.9037 -0.5891 -0.5891 -0.3723 -0.3723 -0.3256 -0.3256 0.1418 0.1418 0.3213 0.3213 0.4317 0.4317 0.7722 0.7722 1.2064 1.2064 1.2633 1.2633 1.4013 1.4013 1.6036 1.6036 1.7539 1.7539 2.6333 2.6333 2.7514 2.7514 2.7829 2.7829 2.8763 2.8763 2.9561 2.9561 3.0148 3.0148 4.1641 4.1641 4.2106 4.2106 4.3102 4.3102 4.3520 4.3520 9.0703 9.0703 k = 0.1875-0.1406-0.0948 ( 6586 PWs) bands (ev): -12.3146 -12.3146 -11.4763 -11.4763 -11.4652 -11.4652 -11.4005 -11.4005 -11.2918 -11.2918 -11.2808 -11.2808 -1.9817 -1.9817 -1.7964 -1.7964 -1.1716 -1.1716 -1.0955 -1.0955 -0.9634 -0.9634 -0.8753 -0.8753 -0.5672 -0.5672 -0.3788 -0.3788 -0.3268 -0.3268 0.1354 0.1354 0.3479 0.3479 0.4635 0.4635 0.7747 0.7747 1.1543 1.1543 1.2398 1.2398 1.3847 1.3847 1.5966 1.5966 1.7470 1.7470 2.6323 2.6323 2.7503 2.7503 2.7843 2.7843 2.8827 2.8827 2.9589 2.9589 3.0222 3.0222 4.1581 4.1581 4.2108 4.2108 4.3042 4.3042 4.3491 4.3491 9.1403 9.1403 k = 0.2031-0.1523-0.1027 ( 6589 PWs) bands (ev): -12.3021 -12.3021 -11.4867 -11.4867 -11.4653 -11.4653 -11.4027 -11.4027 -11.2945 -11.2945 -11.2823 -11.2823 -1.9832 -1.9832 -1.7815 -1.7815 -1.1841 -1.1841 -1.0990 -1.0990 -0.9641 -0.9641 -0.8458 -0.8458 -0.5471 -0.5471 -0.3845 -0.3845 -0.3280 -0.3280 0.1282 0.1282 0.3761 0.3761 0.4957 0.4957 0.7754 0.7754 1.0978 1.0978 1.2175 1.2175 1.3699 1.3699 1.5902 1.5902 1.7391 1.7391 2.6306 2.6306 2.7487 2.7487 2.7856 2.7856 2.8893 2.8893 2.9613 2.9613 3.0303 3.0303 4.1523 4.1523 4.2111 4.2111 4.2986 4.2986 4.3456 4.3456 9.2138 9.2138 k = 0.2188-0.1641-0.1106 ( 6585 PWs) bands (ev): -12.2888 -12.2888 -11.5009 -11.5009 -11.4621 -11.4621 -11.4048 -11.4048 -11.2973 -11.2973 -11.2839 -11.2839 -1.9844 -1.9844 -1.7655 -1.7655 -1.1970 -1.1970 -1.1006 -1.1006 -0.9635 -0.9635 -0.8160 -0.8160 -0.5298 -0.5298 -0.3884 -0.3884 -0.3291 -0.3291 0.1201 0.1201 0.4056 0.4056 0.5276 0.5276 0.7741 0.7741 1.0386 1.0386 1.1967 1.1967 1.3567 1.3567 1.5844 1.5844 1.7300 1.7300 2.6282 2.6282 2.7466 2.7466 2.7869 2.7869 2.8960 2.8960 2.9634 2.9634 3.0390 3.0390 4.1467 4.1467 4.2116 4.2116 4.2932 4.2932 4.3416 4.3416 9.2904 9.2904 k = 0.2344-0.1758-0.1185 ( 6573 PWs) bands (ev): -12.2747 -12.2747 -11.5164 -11.5164 -11.4584 -11.4584 -11.4069 -11.4069 -11.3002 -11.3002 -11.2858 -11.2858 -1.9853 -1.9853 -1.7486 -1.7486 -1.2099 -1.2099 -1.1006 -1.1006 -0.9614 -0.9614 -0.7865 -0.7865 -0.5167 -0.5167 -0.3890 -0.3890 -0.3297 -0.3297 0.1113 0.1113 0.4360 0.4360 0.5584 0.5584 0.7703 0.7703 0.9785 0.9785 1.1777 1.1777 1.3449 1.3449 1.5793 1.5793 1.7199 1.7199 2.6249 2.6249 2.7440 2.7440 2.7883 2.7883 2.9027 2.9027 2.9653 2.9653 3.0480 3.0480 4.1416 4.1416 4.2122 4.2122 4.2882 4.2882 4.3372 4.3372 9.3692 9.3692 k = 0.2500-0.1875-0.1264 ( 6563 PWs) bands (ev): -12.2599 -12.2599 -11.5327 -11.5327 -11.4543 -11.4543 -11.4090 -11.4090 -11.3032 -11.3032 -11.2879 -11.2879 -1.9860 -1.9860 -1.7308 -1.7308 -1.2226 -1.2226 -1.0991 -1.0991 -0.9577 -0.9577 -0.7577 -0.7577 -0.5093 -0.5093 -0.3853 -0.3853 -0.3293 -0.3293 0.1017 0.1017 0.4668 0.4668 0.5865 0.5865 0.7641 0.7641 0.9194 0.9194 1.1607 1.1607 1.3344 1.3344 1.5748 1.5748 1.7087 1.7087 2.6208 2.6208 2.7410 2.7410 2.7897 2.7897 2.9092 2.9092 2.9669 2.9669 3.0573 3.0573 4.1369 4.1369 4.2129 4.2129 4.2834 4.2834 4.3323 4.3323 9.4497 9.4497 k = 0.2656-0.1992-0.1343 ( 6566 PWs) bands (ev): -12.2443 -12.2443 -11.5499 -11.5499 -11.4500 -11.4500 -11.4110 -11.4110 -11.3061 -11.3061 -11.2902 -11.2902 -1.9866 -1.9866 -1.7122 -1.7122 -1.2349 -1.2349 -1.0961 -1.0961 -0.9524 -0.9524 -0.7301 -0.7301 -0.5080 -0.5080 -0.3778 -0.3778 -0.3268 -0.3268 0.0913 0.0913 0.4972 0.4972 0.6090 0.6090 0.7557 0.7557 0.8646 0.8646 1.1459 1.1459 1.3254 1.3254 1.5709 1.5709 1.6966 1.6966 2.6159 2.6159 2.7377 2.7377 2.7913 2.7913 2.9155 2.9155 2.9684 2.9684 3.0666 3.0666 4.1327 4.1327 4.2138 4.2138 4.2789 4.2789 4.3272 4.3272 9.5305 9.5305 k = 0.2812-0.2109-0.1422 ( 6566 PWs) bands (ev): -12.2281 -12.2281 -11.5677 -11.5677 -11.4455 -11.4455 -11.4130 -11.4130 -11.3091 -11.3091 -11.2928 -11.2928 -1.9871 -1.9871 -1.6929 -1.6929 -1.2467 -1.2467 -1.0916 -1.0916 -0.9454 -0.9454 -0.7041 -0.7041 -0.5120 -0.5120 -0.3689 -0.3689 -0.3203 -0.3203 0.0801 0.0801 0.5255 0.5255 0.6204 0.6204 0.7454 0.7454 0.8211 0.8211 1.1333 1.1333 1.3180 1.3180 1.5674 1.5674 1.6839 1.6839 2.6103 2.6103 2.7340 2.7340 2.7930 2.7930 2.9215 2.9215 2.9696 2.9696 3.0758 3.0758 4.1291 4.1291 4.2149 4.2149 4.2745 4.2745 4.3218 4.3218 9.6101 9.6101 k = 0.2969-0.2226-0.1501 ( 6572 PWs) bands (ev): -12.2112 -12.2112 -11.5861 -11.5861 -11.4409 -11.4409 -11.4148 -11.4148 -11.3120 -11.3120 -11.2955 -11.2955 -1.9876 -1.9876 -1.6729 -1.6729 -1.2579 -1.2579 -1.0856 -1.0856 -0.9369 -0.9369 -0.6802 -0.6802 -0.5196 -0.5196 -0.3617 -0.3617 -0.3082 -0.3082 0.0683 0.0683 0.5451 0.5451 0.6185 0.6185 0.7298 0.7298 0.8011 0.8011 1.1230 1.1230 1.3120 1.3120 1.5641 1.5641 1.6707 1.6707 2.6041 2.6041 2.7300 2.7300 2.7948 2.7948 2.9272 2.9272 2.9708 2.9708 3.0847 3.0847 4.1260 4.1260 4.2162 4.2162 4.2700 4.2700 4.3165 4.3165 9.6848 9.6848 k = 0.3125-0.2344-0.1580 ( 6561 PWs) bands (ev): -12.1939 -12.1939 -11.6049 -11.6049 -11.4363 -11.4363 -11.4165 -11.4165 -11.3149 -11.3149 -11.2984 -11.2984 -1.9881 -1.9881 -1.6526 -1.6526 -1.2685 -1.2685 -1.0782 -1.0782 -0.9270 -0.9270 -0.6590 -0.6590 -0.5294 -0.5294 -0.3566 -0.3566 -0.2907 -0.2907 0.0559 0.0559 0.5364 0.5364 0.6216 0.6216 0.7083 0.7083 0.8071 0.8071 1.1146 1.1146 1.3077 1.3077 1.5606 1.5606 1.6576 1.6576 2.5975 2.5975 2.7258 2.7258 2.7966 2.7966 2.9326 2.9326 2.9718 2.9718 3.0935 3.0935 4.1237 4.1237 4.2176 4.2176 4.2655 4.2655 4.3114 4.3114 9.7462 9.7462 k = 0.3281-0.2461-0.1659 ( 6543 PWs) bands (ev): -12.1761 -12.1761 -11.6241 -11.6241 -11.4318 -11.4318 -11.4179 -11.4179 -11.3176 -11.3176 -11.3014 -11.3014 -1.9886 -1.9886 -1.6321 -1.6321 -1.2784 -1.2784 -1.0693 -1.0693 -0.9159 -0.9159 -0.6409 -0.6409 -0.5403 -0.5403 -0.3523 -0.3523 -0.2698 -0.2698 0.0431 0.0431 0.4969 0.4969 0.6371 0.6371 0.6894 0.6894 0.8263 0.8263 1.1078 1.1078 1.3050 1.3050 1.5564 1.5564 1.6451 1.6451 2.5907 2.5907 2.7214 2.7214 2.7984 2.7984 2.9376 2.9376 2.9727 2.9727 3.1018 3.1018 4.1221 4.1221 4.2190 4.2190 4.2608 4.2608 4.3067 4.3067 9.7778 9.7778 k = 0.3438-0.2578-0.1738 ( 6537 PWs) bands (ev): -12.1581 -12.1581 -11.6436 -11.6436 -11.4278 -11.4278 -11.4186 -11.4186 -11.3203 -11.3203 -11.3046 -11.3046 -1.9891 -1.9891 -1.6116 -1.6116 -1.2876 -1.2876 -1.0590 -1.0590 -0.9040 -0.9040 -0.6267 -0.6267 -0.5515 -0.5515 -0.3476 -0.3476 -0.2470 -0.2470 0.0300 0.0300 0.4454 0.4454 0.6374 0.6374 0.6905 0.6905 0.8503 0.8503 1.1022 1.1022 1.3038 1.3038 1.5507 1.5507 1.6340 1.6340 2.5837 2.5837 2.7170 2.7170 2.8002 2.8002 2.9423 2.9423 2.9735 2.9735 3.1097 3.1097 4.1212 4.1212 4.2204 4.2204 4.2559 4.2559 4.3025 4.3025 9.7780 9.7780 k = 0.3594-0.2695-0.1817 ( 6557 PWs) bands (ev): -12.1398 -12.1398 -11.6632 -11.6632 -11.4254 -11.4254 -11.4176 -11.4176 -11.3228 -11.3228 -11.3078 -11.3078 -1.9897 -1.9897 -1.5915 -1.5915 -1.2961 -1.2961 -1.0474 -1.0474 -0.8917 -0.8917 -0.6170 -0.6170 -0.5618 -0.5618 -0.3416 -0.3416 -0.2235 -0.2235 0.0165 0.0165 0.3906 0.3906 0.6170 0.6170 0.7126 0.7126 0.8756 0.8756 1.0974 1.0974 1.3041 1.3041 1.5429 1.5429 1.6251 1.6251 2.5768 2.5768 2.7124 2.7124 2.8017 2.8017 2.9465 2.9465 2.9740 2.9740 3.1169 3.1169 4.1210 4.1210 4.2213 4.2213 4.2508 4.2508 4.2988 4.2988 9.7633 9.7633 k = 0.3750-0.2812-0.1896 ( 6552 PWs) bands (ev): -12.1215 -12.1215 -11.6827 -11.6827 -11.4251 -11.4251 -11.4143 -11.4143 -11.3252 -11.3252 -11.3111 -11.3111 -1.9903 -1.9903 -1.5721 -1.5721 -1.3037 -1.3037 -1.0344 -1.0344 -0.8797 -0.8797 -0.6127 -0.6127 -0.5698 -0.5698 -0.3338 -0.3338 -0.1998 -0.1998 0.0029 0.0029 0.3363 0.3363 0.5917 0.5917 0.7390 0.7390 0.9007 0.9007 1.0932 1.0932 1.3056 1.3056 1.5326 1.5326 1.6188 1.6188 2.5702 2.5702 2.7080 2.7080 2.8032 2.8032 2.9505 2.9505 2.9745 2.9745 3.1236 3.1236 4.1214 4.1214 4.2215 4.2215 4.2463 4.2463 4.2959 4.2959 9.7440 9.7440 k = 0.3906-0.2930-0.1975 ( 6554 PWs) bands (ev): -12.1033 -12.1033 -11.7020 -11.7020 -11.4258 -11.4258 -11.4101 -11.4101 -11.3275 -11.3275 -11.3144 -11.3144 -1.9910 -1.9910 -1.5537 -1.5537 -1.3105 -1.3105 -1.0202 -1.0202 -0.8687 -0.8687 -0.6138 -0.6138 -0.5748 -0.5748 -0.3240 -0.3240 -0.1770 -0.1770 -0.0109 -0.0109 0.2844 0.2844 0.5653 0.5653 0.7652 0.7652 0.9246 0.9246 1.0892 1.0892 1.3083 1.3083 1.5203 1.5203 1.6149 1.6149 2.5639 2.5639 2.7037 2.7037 2.8045 2.8045 2.9540 2.9540 2.9747 2.9747 3.1297 3.1297 4.1225 4.1225 4.2202 4.2202 4.2429 4.2429 4.2935 4.2935 9.7241 9.7241 k = 0.4062-0.3047-0.2054 ( 6548 PWs) bands (ev): -12.0856 -12.0856 -11.7207 -11.7207 -11.4266 -11.4266 -11.4058 -11.4058 -11.3296 -11.3296 -11.3176 -11.3176 -1.9916 -1.9916 -1.5367 -1.5367 -1.3165 -1.3165 -1.0051 -1.0051 -0.8597 -0.8597 -0.6182 -0.6182 -0.5776 -0.5776 -0.3124 -0.3124 -0.1557 -0.1557 -0.0247 -0.0247 0.2365 0.2365 0.5395 0.5395 0.7901 0.7901 0.9467 0.9467 1.0852 1.0852 1.3119 1.3119 1.5066 1.5066 1.6128 1.6128 2.5582 2.5582 2.6997 2.6997 2.8057 2.8057 2.9573 2.9573 2.9748 2.9748 3.1350 3.1350 4.1242 4.1242 4.2171 4.2171 4.2412 4.2412 4.2916 4.2916 9.7051 9.7051 k = 0.4219-0.3164-0.2133 ( 6552 PWs) bands (ev): -12.0688 -12.0688 -11.7384 -11.7384 -11.4273 -11.4273 -11.4016 -11.4016 -11.3316 -11.3316 -11.3206 -11.3206 -1.9923 -1.9923 -1.5215 -1.5215 -1.3216 -1.3216 -0.9891 -0.9891 -0.8537 -0.8537 -0.6229 -0.6229 -0.5801 -0.5801 -0.2991 -0.2991 -0.1375 -0.1375 -0.0379 -0.0379 0.1940 0.1940 0.5151 0.5151 0.8128 0.8128 0.9667 0.9667 1.0810 1.0810 1.3162 1.3162 1.4925 1.4925 1.6120 1.6120 2.5531 2.5531 2.6961 2.6961 2.8067 2.8067 2.9602 2.9602 2.9747 2.9747 3.1396 3.1396 4.1263 4.1263 4.2125 4.2125 4.2409 4.2409 4.2901 4.2901 9.6880 9.6880 k = 0.4375-0.3281-0.2212 ( 6564 PWs) bands (ev): -12.0532 -12.0532 -11.7546 -11.7546 -11.4280 -11.4280 -11.3977 -11.3977 -11.3335 -11.3335 -11.3231 -11.3231 -1.9928 -1.9928 -1.5085 -1.5085 -1.3258 -1.3258 -0.9727 -0.9727 -0.8515 -0.8515 -0.6262 -0.6262 -0.5830 -0.5830 -0.2844 -0.2844 -0.1246 -0.1246 -0.0491 -0.0491 0.1583 0.1583 0.4930 0.4930 0.8327 0.8327 0.9843 0.9843 1.0765 1.0765 1.3210 1.3210 1.4788 1.4788 1.6119 1.6119 2.5488 2.5488 2.6929 2.6929 2.8075 2.8075 2.9628 2.9628 2.9744 2.9744 3.1434 3.1434 4.1286 4.1286 4.2072 4.2072 4.2413 4.2413 4.2890 4.2890 9.6735 9.6735 k = 0.4531-0.3398-0.2291 ( 6569 PWs) bands (ev): -12.0396 -12.0396 -11.7687 -11.7687 -11.4285 -11.4285 -11.3944 -11.3944 -11.3353 -11.3353 -11.3252 -11.3252 -1.9933 -1.9933 -1.4980 -1.4980 -1.3291 -1.3291 -0.9564 -0.9564 -0.8532 -0.8532 -0.6272 -0.6272 -0.5864 -0.5864 -0.2690 -0.2690 -0.1207 -0.1207 -0.0553 -0.0553 0.1303 0.1303 0.4744 0.4744 0.8491 0.8491 0.9992 0.9992 1.0717 1.0717 1.3258 1.3258 1.4666 1.4666 1.6121 1.6121 2.5454 2.5454 2.6904 2.6904 2.8081 2.8081 2.9651 2.9651 2.9738 2.9738 3.1464 3.1464 4.1311 4.1311 4.2023 4.2023 4.2419 4.2419 4.2882 4.2882 9.6618 9.6618 k = 0.4688-0.3516-0.2370 ( 6575 PWs) bands (ev): -12.0289 -12.0289 -11.7799 -11.7799 -11.4289 -11.4289 -11.3918 -11.3918 -11.3367 -11.3367 -11.3267 -11.3267 -1.9936 -1.9936 -1.4902 -1.4902 -1.3314 -1.3314 -0.9414 -0.9414 -0.8580 -0.8580 -0.6264 -0.6264 -0.5899 -0.5899 -0.2541 -0.2541 -0.1263 -0.1263 -0.0553 -0.0553 0.1106 0.1106 0.4601 0.4601 0.8615 0.8615 1.0112 1.0112 1.0669 1.0669 1.3300 1.3300 1.4567 1.4567 1.6125 1.6125 2.5429 2.5429 2.6884 2.6884 2.8085 2.8085 2.9670 2.9670 2.9731 2.9731 3.1485 3.1485 4.1332 4.1332 4.1981 4.1981 4.2426 4.2426 4.2877 4.2877 9.6533 9.6533 k = 0.4844-0.3633-0.2449 ( 6574 PWs) bands (ev): -12.0219 -12.0219 -11.7871 -11.7871 -11.4291 -11.4291 -11.3901 -11.3901 -11.3377 -11.3377 -11.3276 -11.3276 -1.9938 -1.9938 -1.4855 -1.4855 -1.3328 -1.3328 -0.9296 -0.9296 -0.8639 -0.8639 -0.6248 -0.6248 -0.5928 -0.5928 -0.2421 -0.2421 -0.1352 -0.1352 -0.0530 -0.0530 0.0991 0.0991 0.4511 0.4511 0.8692 0.8692 1.0195 1.0195 1.0629 1.0629 1.3330 1.3330 1.4502 1.4502 1.6127 1.6127 2.5414 2.5414 2.6873 2.6873 2.8088 2.8088 2.9686 2.9686 2.9723 2.9723 3.1498 3.1498 4.1348 4.1348 4.1953 4.1953 4.2430 4.2430 4.2874 4.2874 9.6481 9.6481 k = 0.5000-0.3750-0.2528 ( 6552 PWs) bands (ev): -12.0195 -12.0195 -11.7896 -11.7896 -11.4292 -11.4292 -11.3895 -11.3895 -11.3381 -11.3381 -11.3279 -11.3279 -1.9939 -1.9939 -1.4839 -1.4839 -1.3333 -1.3333 -0.9248 -0.9248 -0.8667 -0.8667 -0.6241 -0.6241 -0.5939 -0.5939 -0.2371 -0.2371 -0.1395 -0.1395 -0.0518 -0.0518 0.0953 0.0953 0.4480 0.4480 0.8718 0.8718 1.0226 1.0226 1.0612 1.0612 1.3342 1.3342 1.4479 1.4479 1.6128 1.6128 2.5409 2.5409 2.6869 2.6869 2.8089 2.8089 2.9694 2.9694 2.9718 2.9718 3.1503 3.1503 4.1354 4.1354 4.1944 4.1944 4.2431 4.2431 4.2873 4.2873 9.6463 9.6463 k = 0.5000-0.3750-0.2528 ( 6552 PWs) bands (ev): -12.0195 -12.0195 -11.7896 -11.7896 -11.4292 -11.4292 -11.3895 -11.3895 -11.3381 -11.3381 -11.3279 -11.3279 -1.9939 -1.9939 -1.4839 -1.4839 -1.3333 -1.3333 -0.9248 -0.9248 -0.8667 -0.8667 -0.6241 -0.6241 -0.5939 -0.5939 -0.2371 -0.2371 -0.1395 -0.1395 -0.0518 -0.0518 0.0953 0.0953 0.4480 0.4480 0.8718 0.8718 1.0226 1.0226 1.0612 1.0612 1.3342 1.3342 1.4479 1.4479 1.6128 1.6128 2.5409 2.5409 2.6869 2.6869 2.8089 2.8089 2.9694 2.9694 2.9718 2.9718 3.1503 3.1503 4.1354 4.1354 4.1944 4.1944 4.2431 4.2431 4.2873 4.2873 9.6463 9.6463 k = 0.5000-0.3632-0.2704 ( 6566 PWs) bands (ev): -12.0190 -12.0190 -11.7896 -11.7896 -11.4299 -11.4299 -11.3893 -11.3893 -11.3388 -11.3388 -11.3273 -11.3273 -1.9924 -1.9924 -1.4840 -1.4840 -1.3328 -1.3328 -0.9261 -0.9261 -0.8669 -0.8669 -0.6241 -0.6241 -0.5936 -0.5936 -0.2396 -0.2396 -0.1505 -0.1505 -0.0376 -0.0376 0.0929 0.0929 0.4523 0.4523 0.8706 0.8706 1.0196 1.0196 1.0639 1.0639 1.3338 1.3338 1.4475 1.4475 1.6106 1.6106 2.5419 2.5419 2.6875 2.6875 2.8088 2.8088 2.9681 2.9681 2.9733 2.9733 3.1497 3.1497 4.1348 4.1348 4.1945 4.1945 4.2436 4.2436 4.2878 4.2878 9.6472 9.6472 k = 0.5000-0.3513-0.2879 ( 6576 PWs) bands (ev): -12.0176 -12.0176 -11.7895 -11.7895 -11.4320 -11.4320 -11.3887 -11.3887 -11.3407 -11.3407 -11.3259 -11.3259 -1.9879 -1.9879 -1.4844 -1.4844 -1.3314 -1.3314 -0.9299 -0.9299 -0.8676 -0.8676 -0.6240 -0.6240 -0.5926 -0.5926 -0.2479 -0.2479 -0.1708 -0.1708 -0.0072 -0.0072 0.0866 0.0866 0.4646 0.4646 0.8673 0.8673 1.0121 1.0121 1.0701 1.0701 1.3328 1.3328 1.4461 1.4461 1.6042 1.6042 2.5448 2.5448 2.6891 2.6891 2.8085 2.8085 2.9661 2.9661 2.9756 2.9756 3.1480 3.1480 4.1332 4.1332 4.1949 4.1949 4.2448 4.2448 4.2892 4.2892 9.6498 9.6498 k = 0.5000-0.3395-0.3055 ( 6568 PWs) bands (ev): -12.0152 -12.0152 -11.7895 -11.7895 -11.4353 -11.4353 -11.3877 -11.3877 -11.3432 -11.3432 -11.3240 -11.3240 -1.9803 -1.9803 -1.4851 -1.4851 -1.3290 -1.3290 -0.9360 -0.9360 -0.8689 -0.8689 -0.6239 -0.6239 -0.5910 -0.5910 -0.2633 -0.2633 -0.1881 -0.1881 0.0262 0.0262 0.0799 0.0799 0.4835 0.4835 0.8618 0.8618 1.0025 1.0025 1.0777 1.0777 1.3309 1.3309 1.4438 1.4438 1.5938 1.5938 2.5496 2.5496 2.6919 2.6919 2.8081 2.8081 2.9641 2.9641 2.9782 2.9782 3.1452 3.1452 4.1308 4.1308 4.1953 4.1953 4.2468 4.2468 4.2917 4.2917 9.6540 9.6540 k = 0.5000-0.3276-0.3230 ( 6572 PWs) bands (ev): -12.0119 -12.0119 -11.7894 -11.7894 -11.4397 -11.4397 -11.3864 -11.3864 -11.3461 -11.3461 -11.3221 -11.3221 -1.9699 -1.9699 -1.4861 -1.4861 -1.3257 -1.3257 -0.9443 -0.9443 -0.8709 -0.8709 -0.6238 -0.6238 -0.5890 -0.5890 -0.2847 -0.2847 -0.2004 -0.2004 0.0456 0.0456 0.0881 0.0881 0.5075 0.5075 0.8543 0.8543 0.9918 0.9918 1.0854 1.0854 1.3280 1.3280 1.4407 1.4407 1.5800 1.5800 2.5560 2.5560 2.6956 2.6956 2.8075 2.8075 2.9624 2.9624 2.9808 2.9808 3.1414 3.1414 4.1279 4.1279 4.1953 4.1953 4.2495 4.2495 4.2951 4.2951 9.6599 9.6599 k = 0.5000-0.3158-0.3406 ( 6560 PWs) bands (ev): -12.0077 -12.0077 -11.7894 -11.7894 -11.4450 -11.4450 -11.3850 -11.3850 -11.3493 -11.3493 -11.3201 -11.3201 -1.9567 -1.9567 -1.4875 -1.4875 -1.3214 -1.3214 -0.9543 -0.9543 -0.8736 -0.8736 -0.6239 -0.6239 -0.5865 -0.5865 -0.3084 -0.3084 -0.2102 -0.2102 0.0416 0.0416 0.1212 0.1212 0.5348 0.5348 0.8453 0.8453 0.9806 0.9806 1.0927 1.0927 1.3238 1.3238 1.4365 1.4365 1.5636 1.5636 2.5638 2.5638 2.7001 2.7001 2.8069 2.8069 2.9608 2.9608 2.9837 2.9837 3.1366 3.1366 4.1247 4.1247 4.1950 4.1950 4.2527 4.2527 4.2997 4.2997 9.6673 9.6673 k = 0.5000-0.3040-0.3582 ( 6564 PWs) bands (ev): -12.0026 -12.0026 -11.7894 -11.7894 -11.4513 -11.4513 -11.3835 -11.3835 -11.3528 -11.3528 -11.3182 -11.3182 -1.9407 -1.9407 -1.4894 -1.4894 -1.3162 -1.3162 -0.9659 -0.9659 -0.8773 -0.8773 -0.6246 -0.6246 -0.5837 -0.5837 -0.3314 -0.3314 -0.2200 -0.2200 0.0335 0.0335 0.1606 0.1606 0.5642 0.5642 0.8351 0.8351 0.9690 0.9690 1.0992 1.0992 1.3179 1.3179 1.4313 1.4313 1.5456 1.5456 2.5724 2.5724 2.7052 2.7052 2.8062 2.8062 2.9595 2.9595 2.9866 2.9866 3.1307 3.1307 4.1213 4.1213 4.1940 4.1940 4.2561 4.2561 4.3051 4.3051 9.6761 9.6761 k = 0.5000-0.2921-0.3757 ( 6568 PWs) bands (ev): -11.9965 -11.9965 -11.7897 -11.7897 -11.4582 -11.4582 -11.3819 -11.3819 -11.3564 -11.3564 -11.3163 -11.3163 -1.9222 -1.9222 -1.4920 -1.4920 -1.3102 -1.3102 -0.9788 -0.9788 -0.8817 -0.8817 -0.6262 -0.6262 -0.5802 -0.5802 -0.3521 -0.3521 -0.2314 -0.2314 0.0272 0.0272 0.2011 0.2011 0.5940 0.5940 0.8243 0.8243 0.9572 0.9572 1.1046 1.1046 1.3097 1.3097 1.4251 1.4251 1.5271 1.5271 2.5817 2.5817 2.7108 2.7108 2.8056 2.8056 2.9585 2.9585 2.9896 2.9896 3.1240 3.1240 4.1180 4.1180 4.1926 4.1926 4.2595 4.2595 4.3113 4.3113 9.6863 9.6863 k = 0.5000-0.2803-0.3933 ( 6566 PWs) bands (ev): -11.9895 -11.9895 -11.7901 -11.7901 -11.4656 -11.4656 -11.3805 -11.3805 -11.3601 -11.3601 -11.3144 -11.3144 -1.9013 -1.9013 -1.4953 -1.4953 -1.3032 -1.3032 -0.9927 -0.9927 -0.8869 -0.8869 -0.6290 -0.6290 -0.5759 -0.5759 -0.3696 -0.3696 -0.2447 -0.2447 0.0239 0.0239 0.2414 0.2414 0.6228 0.6228 0.8141 0.8141 0.9453 0.9453 1.1087 1.1087 1.2989 1.2989 1.4177 1.4177 1.5094 1.5094 2.5914 2.5914 2.7165 2.7165 2.8052 2.8052 2.9577 2.9577 2.9928 2.9928 3.1165 3.1165 4.1147 4.1147 4.1907 4.1907 4.2629 4.2629 4.3182 4.3182 9.6976 9.6976 k = 0.5000-0.2685-0.4108 ( 6570 PWs) bands (ev): -11.9817 -11.9817 -11.7909 -11.7909 -11.4735 -11.4735 -11.3798 -11.3798 -11.3633 -11.3633 -11.3126 -11.3126 -1.8782 -1.8782 -1.4996 -1.4996 -1.2954 -1.2954 -1.0072 -1.0072 -0.8927 -0.8927 -0.6334 -0.6334 -0.5705 -0.5705 -0.3835 -0.3835 -0.2601 -0.2601 0.0239 0.0239 0.2812 0.2812 0.6483 0.6483 0.8061 0.8061 0.9334 0.9334 1.1111 1.1111 1.2851 1.2851 1.4092 1.4092 1.4936 1.4936 2.6010 2.6010 2.7223 2.7223 2.8051 2.8051 2.9572 2.9572 2.9960 2.9960 3.1083 3.1083 4.1117 4.1117 4.1884 4.1884 4.2661 4.2661 4.3255 4.3255 9.7099 9.7099 k = 0.5000-0.2566-0.4284 ( 6576 PWs) bands (ev): -11.9731 -11.9731 -11.7921 -11.7921 -11.4815 -11.4815 -11.3807 -11.3807 -11.3651 -11.3651 -11.3108 -11.3108 -1.8533 -1.8533 -1.5048 -1.5048 -1.2869 -1.2869 -1.0221 -1.0221 -0.8992 -0.8992 -0.6391 -0.6391 -0.5638 -0.5638 -0.3938 -0.3938 -0.2770 -0.2770 0.0270 0.0270 0.3199 0.3199 0.6670 0.6670 0.8033 0.8033 0.9216 0.9216 1.1111 1.1111 1.2685 1.2685 1.3997 1.3997 1.4805 1.4805 2.6103 2.6103 2.7277 2.7277 2.8054 2.8054 2.9569 2.9569 2.9992 2.9992 3.0999 3.0999 4.1088 4.1088 4.1857 4.1857 4.2691 4.2691 4.3328 4.3328 9.7231 9.7231 k = 0.5000-0.2448-0.4459 ( 6572 PWs) bands (ev): -11.9636 -11.9636 -11.7939 -11.7939 -11.4896 -11.4896 -11.3839 -11.3839 -11.3650 -11.3650 -11.3091 -11.3091 -1.8268 -1.8268 -1.5111 -1.5111 -1.2776 -1.2776 -1.0369 -1.0369 -0.9061 -0.9061 -0.6459 -0.6459 -0.5559 -0.5559 -0.4010 -0.4010 -0.2950 -0.2950 0.0328 0.0328 0.3572 0.3572 0.6754 0.6754 0.8085 0.8085 0.9105 0.9105 1.1081 1.1081 1.2504 1.2504 1.3896 1.3896 1.4701 1.4701 2.6190 2.6190 2.7327 2.7327 2.8064 2.8064 2.9568 2.9568 3.0024 3.0024 3.0913 3.0913 4.1062 4.1062 4.1828 4.1828 4.2718 4.2718 4.3399 4.3399 9.7369 9.7369 k = 0.5000-0.2329-0.4635 ( 6568 PWs) bands (ev): -11.9533 -11.9533 -11.7963 -11.7963 -11.4975 -11.4975 -11.3889 -11.3889 -11.3634 -11.3634 -11.3073 -11.3073 -1.7990 -1.7990 -1.5186 -1.5186 -1.2678 -1.2678 -1.0511 -1.0511 -0.9134 -0.9134 -0.6532 -0.6532 -0.5468 -0.5468 -0.4056 -0.4056 -0.3132 -0.3132 0.0407 0.0407 0.3927 0.3927 0.6729 0.6729 0.8209 0.8209 0.9012 0.9012 1.1006 1.1006 1.2328 1.2328 1.3790 1.3790 1.4622 1.4622 2.6268 2.6268 2.7372 2.7372 2.8079 2.8079 2.9567 2.9567 3.0055 3.0055 3.0831 3.0831 4.1038 4.1038 4.1796 4.1796 4.2743 4.2743 4.3466 4.3466 9.7512 9.7512 k = 0.5000-0.2211-0.4811 ( 6570 PWs) bands (ev): -11.9422 -11.9422 -11.7996 -11.7996 -11.5050 -11.5050 -11.3949 -11.3949 -11.3609 -11.3609 -11.3055 -11.3055 -1.7706 -1.7706 -1.5272 -1.5272 -1.2574 -1.2574 -1.0644 -1.0644 -0.9210 -0.9210 -0.6605 -0.6605 -0.5368 -0.5368 -0.4081 -0.4081 -0.3308 -0.3308 0.0503 0.0503 0.4261 0.4261 0.6623 0.6623 0.8343 0.8343 0.8965 0.8965 1.0878 1.0878 1.2181 1.2181 1.3679 1.3679 1.4561 1.4561 2.6335 2.6335 2.7411 2.7411 2.8098 2.8098 2.9565 2.9565 3.0084 3.0084 3.0757 3.0757 4.1017 4.1017 4.1762 4.1762 4.2766 4.2766 4.3526 4.3526 9.7659 9.7659 k = 0.5000-0.2093-0.4986 ( 6564 PWs) bands (ev): -11.9304 -11.9304 -11.8038 -11.8038 -11.5121 -11.5121 -11.4017 -11.4017 -11.3580 -11.3580 -11.3038 -11.3038 -1.7421 -1.7421 -1.5368 -1.5368 -1.2466 -1.2466 -1.0762 -1.0762 -0.9287 -0.9287 -0.6674 -0.6674 -0.5263 -0.5263 -0.4091 -0.4091 -0.3471 -0.3471 0.0611 0.0611 0.4566 0.4566 0.6467 0.6467 0.8400 0.8400 0.9019 0.9019 1.0697 1.0697 1.2078 1.2078 1.3563 1.3563 1.4513 1.4513 2.6389 2.6389 2.7447 2.7447 2.8121 2.8121 2.9560 2.9560 3.0109 3.0109 3.0696 3.0696 4.0998 4.0998 4.1727 4.1727 4.2786 4.2786 4.3578 4.3578 9.7807 9.7807 k = 0.5000-0.1974-0.5162 ( 6568 PWs) bands (ev): -11.9179 -11.9179 -11.8090 -11.8090 -11.5184 -11.5184 -11.4092 -11.4092 -11.3548 -11.3548 -11.3020 -11.3020 -1.7145 -1.7145 -1.5468 -1.5468 -1.2357 -1.2357 -1.0860 -1.0860 -0.9365 -0.9365 -0.6735 -0.6735 -0.5163 -0.5163 -0.4092 -0.4092 -0.3605 -0.3605 0.0728 0.0728 0.4836 0.4836 0.6280 0.6280 0.8357 0.8357 0.9171 0.9171 1.0483 1.0483 1.2019 1.2019 1.3443 1.3443 1.4474 1.4474 2.6430 2.6430 2.7480 2.7480 2.8141 2.8141 2.9550 2.9550 3.0131 3.0131 3.0654 3.0654 4.0981 4.0981 4.1690 4.1690 4.2803 4.2803 4.3619 4.3619 9.7955 9.7955 k = 0.5000-0.1856-0.5337 ( 6566 PWs) bands (ev): -11.9047 -11.9047 -11.8154 -11.8154 -11.5238 -11.5238 -11.4171 -11.4171 -11.3514 -11.3514 -11.3001 -11.3001 -1.6894 -1.6894 -1.5561 -1.5561 -1.2249 -1.2249 -1.0932 -1.0932 -0.9442 -0.9442 -0.6786 -0.6786 -0.5083 -0.5083 -0.4089 -0.4089 -0.3693 -0.3693 0.0851 0.0851 0.5058 0.5058 0.6073 0.6073 0.8269 0.8269 0.9352 0.9352 1.0268 1.0268 1.1992 1.1992 1.3319 1.3319 1.4440 1.4440 2.6456 2.6456 2.7512 2.7512 2.8157 2.8157 2.9534 2.9534 3.0151 3.0151 3.0632 3.0632 4.0967 4.0967 4.1651 4.1651 4.2817 4.2817 4.3649 4.3649 9.8100 9.8100 k = 0.5000-0.1738-0.5513 ( 6574 PWs) bands (ev): -11.8909 -11.8909 -11.8231 -11.8231 -11.5282 -11.5282 -11.4255 -11.4255 -11.3477 -11.3477 -11.2983 -11.2983 -1.6698 -1.6698 -1.5618 -1.5618 -1.2144 -1.2144 -1.0974 -1.0974 -0.9518 -0.9518 -0.6825 -0.6825 -0.5043 -0.5043 -0.4085 -0.4085 -0.3709 -0.3709 0.0977 0.0977 0.5211 0.5211 0.5857 0.5857 0.8169 0.8169 0.9506 0.9506 1.0094 1.0094 1.1987 1.1987 1.3195 1.3195 1.4407 1.4407 2.6470 2.6470 2.7544 2.7544 2.8162 2.8162 2.9515 2.9515 3.0171 3.0171 3.0629 3.0629 4.0955 4.0955 4.1611 4.1611 4.2828 4.2828 4.3667 4.3667 9.8239 9.8239 k = 0.5000-0.1619-0.5688 ( 6574 PWs) bands (ev): -11.8765 -11.8765 -11.8319 -11.8319 -11.5315 -11.5315 -11.4343 -11.4343 -11.3440 -11.3440 -11.2965 -11.2965 -1.6602 -1.6602 -1.5599 -1.5599 -1.2046 -1.2046 -1.0980 -1.0980 -0.9592 -0.9592 -0.6853 -0.6853 -0.5058 -0.5058 -0.4082 -0.4082 -0.3639 -0.3639 0.1107 0.1107 0.5245 0.5245 0.5673 0.5673 0.8076 0.8076 0.9573 0.9573 1.0025 1.0025 1.1993 1.1993 1.3077 1.3077 1.4371 1.4371 2.6474 2.6474 2.7575 2.7575 2.8155 2.8155 2.9497 2.9497 3.0193 3.0193 3.0640 3.0640 4.0945 4.0945 4.1570 4.1570 4.2836 4.2836 4.3674 4.3674 9.8368 9.8368 k = 0.5000-0.1501-0.5864 ( 6584 PWs) bands (ev): -11.8619 -11.8619 -11.8417 -11.8417 -11.5338 -11.5338 -11.4434 -11.4434 -11.3401 -11.3401 -11.2946 -11.2946 -1.6628 -1.6628 -1.5484 -1.5484 -1.1957 -1.1957 -1.0948 -1.0948 -0.9663 -0.9663 -0.6870 -0.6870 -0.5125 -0.5125 -0.4081 -0.4081 -0.3486 -0.3486 0.1238 0.1238 0.5082 0.5082 0.5587 0.5587 0.7998 0.7998 0.9543 0.9543 1.0076 1.0076 1.1996 1.1996 1.2973 1.2973 1.4332 1.4332 2.6470 2.6470 2.7602 2.7602 2.8134 2.8134 2.9485 2.9485 3.0220 3.0220 3.0663 3.0663 4.0937 4.0937 4.1528 4.1528 4.2840 4.2840 4.3668 4.3668 9.8479 9.8479 k = 0.5000-0.1382-0.6040 ( 6580 PWs) bands (ev): -11.8553 -11.8553 -11.8441 -11.8441 -11.5349 -11.5349 -11.4529 -11.4529 -11.3361 -11.3361 -11.2927 -11.2927 -1.6743 -1.6743 -1.5308 -1.5308 -1.1878 -1.1878 -1.0876 -1.0876 -0.9730 -0.9730 -0.6875 -0.6875 -0.5229 -0.5229 -0.4082 -0.4082 -0.3264 -0.3264 0.1370 0.1370 0.4784 0.4784 0.5540 0.5540 0.7936 0.7936 0.9505 0.9505 1.0164 1.0164 1.1982 1.1982 1.2898 1.2898 1.4287 1.4287 2.6462 2.6462 2.7623 2.7623 2.8103 2.8103 2.9482 2.9482 3.0250 3.0250 3.0692 3.0692 4.0932 4.0932 4.1484 4.1484 4.2840 4.2840 4.3651 4.3651 9.8564 9.8564 k = 0.5000-0.1264-0.6215 ( 6582 PWs) bands (ev): -11.8667 -11.8667 -11.8292 -11.8292 -11.5350 -11.5350 -11.4626 -11.4626 -11.3320 -11.3320 -11.2908 -11.2908 -1.6906 -1.6906 -1.5111 -1.5111 -1.1805 -1.1805 -1.0769 -1.0769 -0.9792 -0.9792 -0.6871 -0.6871 -0.5352 -0.5352 -0.4089 -0.4089 -0.2990 -0.2990 0.1504 0.1504 0.4419 0.4419 0.5473 0.5473 0.7880 0.7880 0.9509 0.9509 1.0239 1.0239 1.1940 1.1940 1.2862 1.2862 1.4235 1.4235 2.6450 2.6450 2.7633 2.7633 2.8066 2.8066 2.9489 2.9489 3.0283 3.0283 3.0724 3.0724 4.0928 4.0928 4.1441 4.1441 4.2836 4.2836 4.3624 4.3624 9.8617 9.8617 k = 0.5000-0.1146-0.6391 ( 6572 PWs) bands (ev): -11.8801 -11.8801 -11.8129 -11.8129 -11.5341 -11.5341 -11.4725 -11.4725 -11.3278 -11.3278 -11.2889 -11.2889 -1.7094 -1.7094 -1.4915 -1.4915 -1.1736 -1.1736 -1.0631 -1.0631 -0.9848 -0.9848 -0.6859 -0.6859 -0.5484 -0.5484 -0.4102 -0.4102 -0.2675 -0.2675 0.1641 0.1641 0.4010 0.4010 0.5383 0.5383 0.7819 0.7819 0.9564 0.9564 1.0284 1.0284 1.1868 1.1868 1.2869 1.2869 1.4176 1.4176 2.6438 2.6438 2.7627 2.7627 2.8034 2.8034 2.9506 2.9506 3.0319 3.0319 3.0759 3.0759 4.0926 4.0926 4.1397 4.1397 4.2828 4.2828 4.3590 4.3590 9.8637 9.8637 k = 0.5000-0.1027-0.6566 ( 6576 PWs) bands (ev): -11.8944 -11.8944 -11.7961 -11.7961 -11.5323 -11.5323 -11.4825 -11.4825 -11.3237 -11.3237 -11.2870 -11.2870 -1.7297 -1.7297 -1.4731 -1.4731 -1.1668 -1.1668 -1.0470 -1.0470 -0.9897 -0.9897 -0.6841 -0.6841 -0.5619 -0.5619 -0.4124 -0.4124 -0.2327 -0.2327 0.1781 0.1781 0.3568 0.3568 0.5279 0.5279 0.7746 0.7746 0.9664 0.9664 1.0288 1.0288 1.1782 1.1782 1.2906 1.2906 1.4109 1.4109 2.6427 2.6427 2.7601 2.7601 2.8013 2.8013 2.9530 2.9530 3.0354 3.0354 3.0792 3.0792 4.0926 4.0926 4.1353 4.1353 4.2813 4.2813 4.3549 4.3549 9.8634 9.8634 k = 0.5000-0.0909-0.6742 ( 6564 PWs) bands (ev): -11.9095 -11.9095 -11.7790 -11.7790 -11.5299 -11.5299 -11.4927 -11.4927 -11.3194 -11.3194 -11.2851 -11.2851 -1.7505 -1.7505 -1.4562 -1.4562 -1.1598 -1.1598 -1.0295 -1.0295 -0.9934 -0.9934 -0.6820 -0.6820 -0.5752 -0.5752 -0.4154 -0.4154 -0.1954 -0.1954 0.1926 0.1926 0.3107 0.3107 0.5172 0.5172 0.7658 0.7658 0.9794 0.9794 1.0250 1.0250 1.1702 1.1702 1.2960 1.2960 1.4035 1.4035 2.6419 2.6419 2.7559 2.7559 2.8006 2.8006 2.9559 2.9559 3.0388 3.0388 3.0824 3.0824 4.0929 4.0929 4.1311 4.1311 4.2791 4.2791 4.3505 4.3505 9.8615 9.8615 k = 0.7727 0.0455-0.3371 ( 6564 PWs) bands (ev): -11.9095 -11.9095 -11.7789 -11.7789 -11.5299 -11.5299 -11.4927 -11.4927 -11.3194 -11.3194 -11.2851 -11.2851 -1.7505 -1.7505 -1.4562 -1.4562 -1.1598 -1.1598 -1.0295 -1.0295 -0.9934 -0.9934 -0.6820 -0.6820 -0.5752 -0.5752 -0.4154 -0.4154 -0.1954 -0.1954 0.1927 0.1927 0.3107 0.3107 0.5172 0.5172 0.7658 0.7658 0.9794 0.9794 1.0250 1.0250 1.1702 1.1702 1.2960 1.2960 1.4036 1.4036 2.6419 2.6419 2.7559 2.7559 2.8006 2.8006 2.9559 2.9559 3.0388 3.0388 3.0824 3.0824 4.0929 4.0929 4.1311 4.1311 4.2792 4.2792 4.3505 4.3505 9.8615 9.8615 k = 0.7633 0.0525-0.3196 ( 6576 PWs) bands (ev): -11.9250 -11.9250 -11.7617 -11.7617 -11.5270 -11.5270 -11.5025 -11.5025 -11.3152 -11.3152 -11.2833 -11.2833 -1.7715 -1.7715 -1.4409 -1.4409 -1.1526 -1.1526 -1.0139 -1.0139 -0.9931 -0.9931 -0.6799 -0.6799 -0.5879 -0.5879 -0.4191 -0.4191 -0.1569 -0.1569 0.2060 0.2060 0.2656 0.2656 0.5068 0.5068 0.7555 0.7555 0.9911 0.9911 1.0195 1.0195 1.1642 1.1642 1.3017 1.3017 1.3958 1.3958 2.6413 2.6413 2.7507 2.7507 2.8009 2.8009 2.9590 2.9590 3.0419 3.0419 3.0853 3.0853 4.0932 4.0932 4.1270 4.1270 4.2761 4.2761 4.3461 4.3461 9.8590 9.8590 k = 0.7539 0.0596-0.3022 ( 6570 PWs) bands (ev): -11.9410 -11.9410 -11.7441 -11.7441 -11.5247 -11.5247 -11.5112 -11.5112 -11.3111 -11.3111 -11.2814 -11.2814 -1.7924 -1.7924 -1.4269 -1.4269 -1.1453 -1.1453 -1.0084 -1.0084 -0.9808 -0.9808 -0.6782 -0.6782 -0.5996 -0.5996 -0.4237 -0.4237 -0.1180 -0.1180 0.1992 0.1992 0.2422 0.2422 0.4971 0.4971 0.7436 0.7436 0.9879 0.9879 1.0250 1.0250 1.1609 1.1609 1.3071 1.3071 1.3877 1.3877 2.6411 2.6411 2.7455 2.7455 2.8017 2.8017 2.9622 2.9622 3.0448 3.0448 3.0878 3.0878 4.0938 4.0938 4.1232 4.1232 4.2722 4.2722 4.3420 4.3420 9.8563 9.8563 k = 0.7445 0.0666-0.2848 ( 6574 PWs) bands (ev): -11.9574 -11.9574 -11.7265 -11.7265 -11.5278 -11.5278 -11.5141 -11.5141 -11.3069 -11.3069 -11.2796 -11.2796 -1.8131 -1.8131 -1.4141 -1.4141 -1.1378 -1.1378 -1.0092 -1.0092 -0.9608 -0.9608 -0.6775 -0.6775 -0.6100 -0.6100 -0.4291 -0.4291 -0.0805 -0.0805 0.1574 0.1574 0.2570 0.2570 0.4882 0.4882 0.7303 0.7303 0.9702 0.9702 1.0411 1.0411 1.1601 1.1601 1.3117 1.3117 1.3796 1.3796 2.6412 2.6412 2.7407 2.7407 2.8028 2.8028 2.9653 2.9653 3.0472 3.0472 3.0900 3.0900 4.0946 4.0946 4.1197 4.1197 4.2673 4.2673 4.3383 4.3383 9.8535 9.8535 k = 0.7351 0.0737-0.2673 ( 6582 PWs) bands (ev): -11.9739 -11.9739 -11.7087 -11.7087 -11.5365 -11.5365 -11.5108 -11.5108 -11.3029 -11.3029 -11.2778 -11.2778 -1.8332 -1.8332 -1.4022 -1.4022 -1.1302 -1.1302 -1.0108 -1.0108 -0.9391 -0.9391 -0.6784 -0.6784 -0.6185 -0.6185 -0.4350 -0.4350 -0.0472 -0.0472 0.1124 0.1124 0.2812 0.2812 0.4804 0.4804 0.7155 0.7155 0.9465 0.9465 1.0594 1.0594 1.1613 1.1613 1.3151 1.3151 1.3718 1.3718 2.6416 2.6416 2.7368 2.7368 2.8039 2.8039 2.9681 2.9681 3.0491 3.0491 3.0916 3.0916 4.0956 4.0956 4.1168 4.1168 4.2613 4.2613 4.3354 4.3354 9.8507 9.8507 k = 0.7257 0.0807-0.2499 ( 6580 PWs) bands (ev): -11.9905 -11.9905 -11.6909 -11.6909 -11.5463 -11.5463 -11.5060 -11.5060 -11.2989 -11.2989 -11.2760 -11.2760 -1.8527 -1.8527 -1.3908 -1.3908 -1.1225 -1.1225 -1.0120 -1.0120 -0.9170 -0.9170 -0.6813 -0.6813 -0.6248 -0.6248 -0.4415 -0.4415 -0.0253 -0.0253 0.0753 0.0753 0.3109 0.3109 0.4737 0.4737 0.6993 0.6993 0.9194 0.9194 1.0775 1.0775 1.1637 1.1637 1.3177 1.3177 1.3645 1.3645 2.6423 2.6423 2.7340 2.7340 2.8049 2.8049 2.9705 2.9705 3.0505 3.0505 3.0928 3.0928 4.0967 4.0967 4.1145 4.1145 4.2544 4.2544 4.3332 4.3332 9.8478 9.8478 k = 0.7163 0.0878-0.2325 ( 6584 PWs) bands (ev): -12.0070 -12.0070 -11.6731 -11.6731 -11.5563 -11.5563 -11.5006 -11.5006 -11.2950 -11.2950 -11.2743 -11.2743 -1.8714 -1.8714 -1.3797 -1.3797 -1.1149 -1.1149 -1.0126 -1.0126 -0.8953 -0.8953 -0.6860 -0.6860 -0.6290 -0.6290 -0.4482 -0.4482 -0.0320 -0.0320 0.0635 0.0635 0.3456 0.3456 0.4686 0.4686 0.6817 0.6817 0.8900 0.8900 1.0947 1.0947 1.1671 1.1671 1.3198 1.3198 1.3579 1.3579 2.6432 2.6432 2.7325 2.7325 2.8057 2.8057 2.9725 2.9725 3.0513 3.0513 3.0934 3.0934 4.0977 4.0977 4.1131 4.1131 4.2468 4.2468 4.3318 4.3318 9.8447 9.8447 k = 0.7069 0.0948-0.2150 ( 6582 PWs) bands (ev): -12.0235 -12.0235 -11.6554 -11.6554 -11.5662 -11.5662 -11.4950 -11.4950 -11.2912 -11.2912 -11.2727 -11.2727 -1.8894 -1.8894 -1.3687 -1.3687 -1.1073 -1.1073 -1.0127 -1.0127 -0.8746 -0.8746 -0.6920 -0.6920 -0.6319 -0.6319 -0.4550 -0.4550 -0.0661 -0.0661 0.0756 0.0756 0.3837 0.3837 0.4663 0.4663 0.6627 0.6627 0.8590 0.8590 1.1101 1.1101 1.1709 1.1709 1.3217 1.3217 1.3523 1.3523 2.6442 2.6442 2.7322 2.7322 2.8063 2.8063 2.9740 2.9740 3.0515 3.0515 3.0933 3.0933 4.0983 4.0983 4.1132 4.1132 4.2388 4.2388 4.3310 4.3310 9.8410 9.8410 k = 0.6975 0.1019-0.1976 ( 6586 PWs) bands (ev): -12.0398 -12.0398 -11.6379 -11.6379 -11.5759 -11.5759 -11.4891 -11.4891 -11.2876 -11.2876 -11.2711 -11.2711 -1.9064 -1.9064 -1.3576 -1.3576 -1.0996 -1.0996 -1.0121 -1.0121 -0.8557 -0.8557 -0.6982 -0.6982 -0.6340 -0.6340 -0.4617 -0.4617 -0.1080 -0.1080 0.0927 0.0927 0.4172 0.4172 0.4738 0.4738 0.6424 0.6424 0.8273 0.8273 1.1234 1.1234 1.1749 1.1749 1.3237 1.3237 1.3483 1.3483 2.6453 2.6453 2.7331 2.7331 2.8066 2.8066 2.9749 2.9749 3.0512 3.0512 3.0926 3.0926 4.0983 4.0983 4.1148 4.1148 4.2306 4.2306 4.3308 4.3308 9.8367 9.8367 k = 0.6881 0.1089-0.1802 ( 6582 PWs) bands (ev): -12.0557 -12.0557 -11.6209 -11.6209 -11.5851 -11.5851 -11.4831 -11.4831 -11.2840 -11.2840 -11.2695 -11.2695 -1.9225 -1.9225 -1.3463 -1.3463 -1.0919 -1.0919 -1.0109 -1.0109 -0.8396 -0.8396 -0.7038 -0.7038 -0.6357 -0.6357 -0.4680 -0.4680 -0.1506 -0.1506 0.1088 0.1088 0.4304 0.4304 0.5047 0.5047 0.6212 0.6212 0.7954 0.7954 1.1343 1.1343 1.1788 1.1788 1.3243 1.3243 1.3478 1.3478 2.6463 2.6463 2.7351 2.7351 2.8067 2.8067 2.9753 2.9753 3.0503 3.0503 3.0910 3.0910 4.0978 4.0978 4.1178 4.1178 4.2226 4.2226 4.3311 4.3311 9.8316 9.8316 k = 0.6787 0.1160-0.1627 ( 6578 PWs) bands (ev): -12.0713 -12.0713 -11.6064 -11.6064 -11.5919 -11.5919 -11.4770 -11.4770 -11.2807 -11.2807 -11.2681 -11.2681 -1.9375 -1.9375 -1.3346 -1.3346 -1.0840 -1.0840 -1.0091 -1.0091 -0.8275 -0.8275 -0.7086 -0.7086 -0.6365 -0.6365 -0.4739 -0.4739 -0.1919 -0.1919 0.1228 0.1228 0.4297 0.4297 0.5479 0.5479 0.6017 0.6017 0.7646 0.7646 1.1430 1.1430 1.1826 1.1826 1.3219 1.3219 1.3531 1.3531 2.6473 2.6473 2.7380 2.7380 2.8065 2.8065 2.9751 2.9751 3.0488 3.0488 3.0887 3.0887 4.0970 4.0970 4.1219 4.1219 4.2153 4.2153 4.3318 4.3318 9.8256 9.8256 k = 0.6693 0.1231-0.1453 ( 6584 PWs) bands (ev): -12.0865 -12.0865 -11.6069 -11.6069 -11.5837 -11.5837 -11.4710 -11.4710 -11.2776 -11.2776 -11.2667 -11.2667 -1.9516 -1.9516 -1.3226 -1.3226 -1.0760 -1.0760 -1.0067 -1.0067 -0.8202 -0.8202 -0.7134 -0.7134 -0.6351 -0.6351 -0.4794 -0.4794 -0.2307 -0.2307 0.1348 0.1348 0.4248 0.4248 0.5630 0.5630 0.6104 0.6104 0.7379 0.7379 1.1500 1.1500 1.1861 1.1861 1.3172 1.3172 1.3632 1.3632 2.6480 2.6480 2.7416 2.7416 2.8060 2.8060 2.9744 2.9744 3.0469 3.0469 3.0854 3.0854 4.0961 4.0961 4.1264 4.1264 4.2091 4.2091 4.3329 4.3329 9.8186 9.8186 k = 0.6599 0.1301-0.1279 ( 6576 PWs) bands (ev): -12.1012 -12.1012 -11.6148 -11.6148 -11.5681 -11.5681 -11.4650 -11.4650 -11.2746 -11.2746 -11.2653 -11.2653 -1.9646 -1.9646 -1.3101 -1.3101 -1.0679 -1.0679 -1.0039 -1.0039 -0.8176 -0.8176 -0.7198 -0.7198 -0.6298 -0.6298 -0.4847 -0.4847 -0.2664 -0.2664 0.1451 0.1451 0.4176 0.4176 0.5425 0.5425 0.6400 0.6400 0.7272 0.7272 1.1559 1.1559 1.1898 1.1898 1.3117 1.3117 1.3765 1.3765 2.6484 2.6484 2.7457 2.7457 2.8054 2.8054 2.9733 2.9733 3.0446 3.0446 3.0813 3.0813 4.0952 4.0952 4.1306 4.1306 4.2050 4.2050 4.3342 4.3342 9.8105 9.8105 k = 0.6505 0.1372-0.1104 ( 6576 PWs) bands (ev): -12.1153 -12.1153 -11.6231 -11.6231 -11.5523 -11.5523 -11.4591 -11.4591 -11.2719 -11.2719 -11.2641 -11.2641 -1.9767 -1.9767 -1.2972 -1.2972 -1.0595 -1.0595 -1.0005 -1.0005 -0.8189 -0.8189 -0.7295 -0.7295 -0.6198 -0.6198 -0.4903 -0.4903 -0.2983 -0.2983 0.1538 0.1538 0.4082 0.4082 0.5180 0.5180 0.6367 0.6367 0.7532 0.7532 1.1616 1.1616 1.1939 1.1939 1.3059 1.3059 1.3921 1.3921 2.6486 2.6486 2.7500 2.7500 2.8045 2.8045 2.9717 2.9717 3.0420 3.0420 3.0762 3.0762 4.0943 4.0943 4.1334 4.1334 4.2038 4.2038 4.3358 4.3358 9.8015 9.8015 k = 0.6411 0.1442-0.0930 ( 6578 PWs) bands (ev): -12.1288 -12.1288 -11.6311 -11.6311 -11.5368 -11.5368 -11.4534 -11.4534 -11.2693 -11.2693 -11.2629 -11.2629 -1.9877 -1.9877 -1.2839 -1.2839 -1.0508 -1.0508 -0.9967 -0.9967 -0.8229 -0.8229 -0.7428 -0.7428 -0.6058 -0.6058 -0.4967 -0.4967 -0.3258 -0.3258 0.1613 0.1613 0.3965 0.3965 0.4931 0.4931 0.6142 0.6142 0.7976 0.7976 1.1679 1.1679 1.1993 1.1993 1.3003 1.3003 1.4090 1.4090 2.6484 2.6484 2.7543 2.7543 2.8033 2.8033 2.9697 2.9697 3.0391 3.0391 3.0702 3.0702 4.0934 4.0934 4.1340 4.1340 4.2066 4.2066 4.3376 4.3376 9.7915 9.7915 k = 0.6317 0.1513-0.0755 ( 6580 PWs) bands (ev): -12.1417 -12.1417 -11.6388 -11.6388 -11.5219 -11.5219 -11.4478 -11.4478 -11.2671 -11.2671 -11.2618 -11.2618 -1.9977 -1.9977 -1.2703 -1.2703 -1.0419 -1.0419 -0.9925 -0.9925 -0.8285 -0.8285 -0.7591 -0.7591 -0.5892 -0.5892 -0.5046 -0.5046 -0.3485 -0.3485 0.1676 0.1676 0.3821 0.3821 0.4687 0.4687 0.5882 0.5882 0.8429 0.8429 1.1751 1.1751 1.2070 1.2070 1.2953 1.2953 1.4268 1.4268 2.6479 2.6479 2.7583 2.7583 2.8019 2.8019 2.9674 2.9674 3.0362 3.0362 3.0635 3.0635 4.0925 4.0925 4.1322 4.1322 4.2133 4.2133 4.3394 4.3394 9.7807 9.7807 k = 0.6223 0.1583-0.0581 ( 6588 PWs) bands (ev): -12.1539 -12.1539 -11.6462 -11.6462 -11.5075 -11.5075 -11.4424 -11.4424 -11.2650 -11.2650 -11.2608 -11.2608 -2.0067 -2.0067 -1.2564 -1.2564 -1.0329 -1.0329 -0.9879 -0.9879 -0.8350 -0.8350 -0.7776 -0.7776 -0.5712 -0.5712 -0.5141 -0.5141 -0.3662 -0.3662 0.1727 0.1727 0.3650 0.3650 0.4453 0.4453 0.5625 0.5625 0.8833 0.8833 1.1832 1.1832 1.2186 1.2186 1.2912 1.2912 1.4450 1.4450 2.6471 2.6471 2.7620 2.7620 2.8003 2.8003 2.9648 2.9648 3.0332 3.0332 3.0560 3.0560 4.0916 4.0916 4.1287 4.1287 4.2232 4.2232 4.3414 4.3414 9.7693 9.7693 k = 0.6129 0.1654-0.0407 ( 6584 PWs) bands (ev): -12.1653 -12.1653 -11.6531 -11.6531 -11.4937 -11.4937 -11.4373 -11.4373 -11.2633 -11.2633 -11.2598 -11.2598 -2.0148 -2.0148 -1.2424 -1.2424 -1.0237 -1.0237 -0.9830 -0.9830 -0.8419 -0.8419 -0.7974 -0.7974 -0.5538 -0.5538 -0.5245 -0.5245 -0.3792 -0.3792 0.1766 0.1766 0.3457 0.3457 0.4230 0.4230 0.5384 0.5384 0.9162 0.9162 1.1914 1.1914 1.2354 1.2354 1.2889 1.2889 1.4631 1.4631 2.6460 2.6460 2.7650 2.7650 2.7984 2.7984 2.9620 2.9620 3.0302 3.0302 3.0480 3.0480 4.0907 4.0907 4.1241 4.1241 4.2354 4.2354 4.3434 4.3434 9.7573 9.7573 k = 0.6034 0.1724-0.0232 ( 6590 PWs) bands (ev): -12.1759 -12.1759 -11.6595 -11.6595 -11.4807 -11.4807 -11.4324 -11.4324 -11.2617 -11.2617 -11.2590 -11.2590 -2.0220 -2.0220 -1.2285 -1.2285 -1.0145 -1.0145 -0.9775 -0.9775 -0.8490 -0.8490 -0.8176 -0.8176 -0.5477 -0.5477 -0.5251 -0.5251 -0.3880 -0.3880 0.1790 0.1790 0.3253 0.3253 0.4013 0.4013 0.5165 0.5165 0.9405 0.9405 1.1992 1.1992 1.2545 1.2545 1.2922 1.2922 1.4811 1.4811 2.6447 2.6447 2.7673 2.7673 2.7962 2.7962 2.9593 2.9593 3.0271 3.0271 3.0398 3.0398 4.0899 4.0899 4.1190 4.1190 4.2491 4.2491 4.3454 4.3454 9.7451 9.7451 k = 0.5940 0.1795-0.0058 ( 6590 PWs) bands (ev): -12.1858 -12.1858 -11.6654 -11.6654 -11.4685 -11.4685 -11.4279 -11.4279 -11.2605 -11.2605 -11.2582 -11.2582 -2.0284 -2.0284 -1.2147 -1.2147 -1.0057 -1.0057 -0.9715 -0.9715 -0.8565 -0.8565 -0.8372 -0.8372 -0.5595 -0.5595 -0.5095 -0.5095 -0.3937 -0.3937 0.1795 0.1795 0.3053 0.3053 0.3801 0.3801 0.4971 0.4971 0.9567 0.9567 1.2066 1.2066 1.2648 1.2648 1.3109 1.3109 1.4985 1.4985 2.6432 2.6432 2.7688 2.7688 2.7937 2.7937 2.9566 2.9566 3.0231 3.0231 3.0324 3.0324 4.0890 4.0890 4.1139 4.1139 4.2635 4.2635 4.3474 4.3474 9.7329 9.7329 k = 0.5846 0.1865 0.0116 ( 6588 PWs) bands (ev): -12.1947 -12.1947 -11.6709 -11.6709 -11.4572 -11.4572 -11.4237 -11.4237 -11.2594 -11.2594 -11.2575 -11.2575 -2.0339 -2.0339 -1.2015 -1.2015 -0.9975 -0.9975 -0.9647 -0.9647 -0.8664 -0.8664 -0.8533 -0.8533 -0.5746 -0.5746 -0.4918 -0.4918 -0.3971 -0.3971 0.1777 0.1777 0.2871 0.2871 0.3591 0.3591 0.4800 0.4800 0.9663 0.9663 1.2138 1.2138 1.2662 1.2662 1.3429 1.3429 1.5155 1.5155 2.6416 2.6416 2.7695 2.7695 2.7909 2.7909 2.9541 2.9541 3.0169 3.0169 3.0274 3.0274 4.0882 4.0882 4.1089 4.1089 4.2782 4.2782 4.3494 4.3494 9.7208 9.7208 k = 0.5752 0.1936 0.0291 ( 6590 PWs) bands (ev): -12.2029 -12.2029 -11.6758 -11.6758 -11.4468 -11.4468 -11.4199 -11.4199 -11.2585 -11.2585 -11.2570 -11.2570 -2.0387 -2.0387 -1.1888 -1.1888 -0.9905 -0.9905 -0.9570 -0.9570 -0.8815 -0.8815 -0.8623 -0.8623 -0.5903 -0.5903 -0.4746 -0.4746 -0.3990 -0.3990 0.1730 0.1730 0.2721 0.2721 0.3387 0.3387 0.4652 0.4652 0.9713 0.9713 1.2206 1.2206 1.2653 1.2653 1.3789 1.3789 1.5317 1.5317 2.6400 2.6400 2.7694 2.7694 2.7878 2.7878 2.9519 2.9519 3.0088 3.0088 3.0245 3.0245 4.0874 4.0874 4.1042 4.1042 4.2926 4.2926 4.3513 4.3513 9.7091 9.7091 k = 0.5658 0.2006 0.0465 ( 6586 PWs) bands (ev): -12.2101 -12.2101 -11.6802 -11.6802 -11.4374 -11.4374 -11.4164 -11.4164 -11.2578 -11.2578 -11.2565 -11.2565 -2.0427 -2.0427 -1.1770 -1.1770 -0.9847 -0.9847 -0.9486 -0.9486 -0.8977 -0.8977 -0.8677 -0.8677 -0.6060 -0.6060 -0.4585 -0.4585 -0.3999 -0.3999 0.1654 0.1654 0.2610 0.2610 0.3191 0.3191 0.4523 0.4523 0.9731 0.9731 1.2272 1.2272 1.2640 1.2640 1.4148 1.4148 1.5473 1.5473 2.6385 2.6385 2.7686 2.7686 2.7843 2.7843 2.9501 2.9501 3.0005 3.0005 3.0226 3.0226 4.0867 4.0867 4.1000 4.1000 4.3065 4.3065 4.3530 4.3530 9.6981 9.6981 k = 0.5564 0.2077 0.0639 ( 6590 PWs) bands (ev): -12.2164 -12.2164 -11.6840 -11.6840 -11.4291 -11.4291 -11.4133 -11.4133 -11.2573 -11.2573 -11.2562 -11.2562 -2.0461 -2.0461 -1.1664 -1.1664 -0.9803 -0.9803 -0.9401 -0.9401 -0.9124 -0.9124 -0.8713 -0.8713 -0.6212 -0.6212 -0.4440 -0.4440 -0.4001 -0.4001 0.1557 0.1557 0.2536 0.2536 0.3010 0.3010 0.4412 0.4412 0.9730 0.9730 1.2331 1.2331 1.2629 1.2629 1.4480 1.4480 1.5624 1.5624 2.6371 2.6371 2.7673 2.7673 2.7807 2.7807 2.9489 2.9489 2.9923 2.9923 3.0212 3.0212 4.0859 4.0859 4.0964 4.0964 4.3193 4.3193 4.3546 4.3546 9.6880 9.6880 k = 0.5470 0.2147 0.0814 ( 6582 PWs) bands (ev): -12.2217 -12.2217 -11.6873 -11.6873 -11.4220 -11.4220 -11.4107 -11.4107 -11.2569 -11.2569 -11.2559 -11.2559 -2.0489 -2.0489 -1.1570 -1.1570 -0.9774 -0.9774 -0.9335 -0.9335 -0.9232 -0.9232 -0.8733 -0.8733 -0.6355 -0.6355 -0.4312 -0.4312 -0.3999 -0.3999 0.1452 0.1452 0.2489 0.2489 0.2848 0.2848 0.4319 0.4319 0.9718 0.9718 1.2382 1.2382 1.2622 1.2622 1.4769 1.4769 1.5769 1.5769 2.6358 2.6358 2.7657 2.7657 2.7770 2.7770 2.9483 2.9483 2.9846 2.9846 3.0201 3.0201 4.0851 4.0851 4.0933 4.0933 4.3307 4.3307 4.3560 4.3560 9.6789 9.6789 k = 0.5376 0.2218 0.0988 ( 6566 PWs) bands (ev): -12.2261 -12.2261 -11.6900 -11.6900 -11.4160 -11.4160 -11.4084 -11.4084 -11.2566 -11.2566 -11.2557 -11.2557 -2.0511 -2.0511 -1.1490 -1.1490 -0.9760 -0.9760 -0.9371 -0.9371 -0.9222 -0.9222 -0.8736 -0.8736 -0.6486 -0.6486 -0.4205 -0.4205 -0.3994 -0.3994 0.1351 0.1351 0.2460 0.2460 0.2710 0.2710 0.4242 0.4242 0.9702 0.9702 1.2423 1.2423 1.2620 1.2620 1.5004 1.5004 1.5906 1.5906 2.6348 2.6348 2.7638 2.7638 2.7737 2.7737 2.9483 2.9483 2.9777 2.9777 3.0194 3.0194 4.0844 4.0844 4.0910 4.0910 4.3404 4.3404 4.3574 4.3574 9.6712 9.6712 k = 0.5282 0.2288 0.1162 ( 6558 PWs) bands (ev): -12.2296 -12.2296 -11.6920 -11.6920 -11.4115 -11.4115 -11.4066 -11.4066 -11.2564 -11.2564 -11.2556 -11.2556 -2.0528 -2.0528 -1.1427 -1.1427 -0.9761 -0.9761 -0.9432 -0.9432 -0.9176 -0.9176 -0.8721 -0.8721 -0.6598 -0.6598 -0.4123 -0.4123 -0.3986 -0.3986 0.1266 0.1266 0.2438 0.2438 0.2602 0.2602 0.4182 0.4182 0.9685 0.9685 1.2452 1.2452 1.2623 1.2623 1.5180 1.5180 1.6031 1.6031 2.6340 2.6340 2.7619 2.7619 2.7708 2.7708 2.9489 2.9489 2.9716 2.9716 3.0188 3.0188 4.0836 4.0836 4.0893 4.0893 4.3481 4.3481 4.3585 4.3585 9.6650 9.6650 k = 0.5188 0.2359 0.1337 ( 6556 PWs) bands (ev): -12.2320 -12.2320 -11.6935 -11.6935 -11.4084 -11.4084 -11.4050 -11.4050 -11.2562 -11.2562 -11.2555 -11.2555 -2.0540 -2.0540 -1.1382 -1.1382 -0.9772 -0.9772 -0.9468 -0.9468 -0.9145 -0.9145 -0.8696 -0.8696 -0.6687 -0.6687 -0.4069 -0.4069 -0.3974 -0.3974 0.1201 0.1201 0.2416 0.2416 0.2531 0.2531 0.4139 0.4139 0.9671 0.9671 1.2469 1.2469 1.2629 1.2629 1.5300 1.5300 1.6132 1.6132 2.6335 2.6335 2.7602 2.7602 2.7687 2.7687 2.9501 2.9501 2.9665 2.9665 3.0184 3.0184 4.0828 4.0828 4.0882 4.0882 4.3534 4.3534 4.3597 4.3597 9.6604 9.6604 k = 0.5094 0.2430 0.1511 ( 6552 PWs) bands (ev): -12.2335 -12.2335 -11.6944 -11.6944 -11.4068 -11.4068 -11.4038 -11.4038 -11.2562 -11.2562 -11.2555 -11.2555 -2.0547 -2.0547 -1.1354 -1.1354 -0.9784 -0.9784 -0.9486 -0.9486 -0.9129 -0.9129 -0.8674 -0.8674 -0.6744 -0.6744 -0.4042 -0.4042 -0.3960 -0.3960 0.1161 0.1161 0.2395 0.2395 0.2496 0.2496 0.4113 0.4113 0.9662 0.9662 1.2478 1.2478 1.2635 1.2635 1.5368 1.5368 1.6198 1.6198 2.6332 2.6332 2.7590 2.7590 2.7675 2.7675 2.9516 2.9516 2.9626 2.9626 3.0182 3.0182 4.0823 4.0823 4.0877 4.0877 4.3561 4.3561 4.3610 4.3610 9.6576 9.6576 k = 0.5000 0.2500 0.1686 ( 6552 PWs) bands (ev): -12.2340 -12.2340 -11.6947 -11.6947 -11.4063 -11.4063 -11.4034 -11.4034 -11.2562 -11.2562 -11.2555 -11.2555 -2.0549 -2.0549 -1.1345 -1.1345 -0.9790 -0.9790 -0.9491 -0.9491 -0.9125 -0.9125 -0.8665 -0.8665 -0.6764 -0.6764 -0.4035 -0.4035 -0.3954 -0.3954 0.1147 0.1147 0.2386 0.2386 0.2487 0.2487 0.4104 0.4104 0.9659 0.9659 1.2481 1.2481 1.2637 1.2637 1.5391 1.5391 1.6221 1.6221 2.6331 2.6331 2.7585 2.7585 2.7670 2.7670 2.9525 2.9525 2.9609 2.9609 3.0181 3.0181 4.0821 4.0821 4.0875 4.0875 4.3568 4.3568 4.3617 4.3617 9.6567 9.6567 k = 0.5000 0.2500 0.1686 ( 6552 PWs) bands (ev): -12.2340 -12.2340 -11.6947 -11.6947 -11.4063 -11.4063 -11.4034 -11.4034 -11.2562 -11.2562 -11.2555 -11.2555 -2.0549 -2.0549 -1.1345 -1.1345 -0.9790 -0.9790 -0.9491 -0.9491 -0.9125 -0.9125 -0.8665 -0.8665 -0.6764 -0.6764 -0.4035 -0.4035 -0.3954 -0.3954 0.1147 0.1147 0.2386 0.2386 0.2487 0.2487 0.4104 0.4104 0.9659 0.9659 1.2481 1.2481 1.2637 1.2637 1.5391 1.5391 1.6221 1.6221 2.6331 2.6331 2.7585 2.7585 2.7670 2.7670 2.9525 2.9525 2.9609 2.9609 3.0181 3.0181 4.0821 4.0821 4.0875 4.0875 4.3568 4.3568 4.3617 4.3617 9.6567 9.6567 k = 0.4821 0.2411 0.1625 ( 6558 PWs) bands (ev): -12.2346 -12.2346 -11.6939 -11.6939 -11.4062 -11.4062 -11.4033 -11.4033 -11.2562 -11.2562 -11.2555 -11.2555 -2.0546 -2.0546 -1.1382 -1.1382 -0.9818 -0.9818 -0.9515 -0.9515 -0.9100 -0.9100 -0.8644 -0.8644 -0.6767 -0.6767 -0.4034 -0.4034 -0.3953 -0.3953 0.1139 0.1139 0.2381 0.2381 0.2483 0.2483 0.4158 0.4158 0.9661 0.9661 1.2486 1.2486 1.2643 1.2643 1.5394 1.5394 1.6224 1.6224 2.6330 2.6330 2.7584 2.7584 2.7669 2.7669 2.9525 2.9525 2.9607 2.9607 3.0181 3.0181 4.0824 4.0824 4.0877 4.0877 4.3570 4.3570 4.3618 4.3618 9.6576 9.6576 k = 0.4643 0.2321 0.1565 ( 6564 PWs) bands (ev): -12.2366 -12.2366 -11.6915 -11.6915 -11.4061 -11.4061 -11.4031 -11.4031 -11.2564 -11.2564 -11.2557 -11.2557 -2.0538 -2.0538 -1.1491 -1.1491 -0.9891 -0.9891 -0.9582 -0.9582 -0.9036 -0.9036 -0.8586 -0.8586 -0.6778 -0.6778 -0.4030 -0.4030 -0.3948 -0.3948 0.1116 0.1116 0.2369 0.2369 0.2470 0.2470 0.4314 0.4314 0.9665 0.9665 1.2502 1.2502 1.2659 1.2659 1.5405 1.5405 1.6234 1.6234 2.6330 2.6330 2.7580 2.7580 2.7666 2.7666 2.9524 2.9524 2.9601 2.9601 3.0180 3.0180 4.0831 4.0831 4.0885 4.0885 4.3575 4.3575 4.3623 4.3623 9.6604 9.6604 k = 0.4464 0.2232 0.1505 ( 6570 PWs) bands (ev): -12.2398 -12.2398 -11.6876 -11.6876 -11.4058 -11.4058 -11.4029 -11.4029 -11.2566 -11.2566 -11.2559 -11.2559 -2.0525 -2.0525 -1.1669 -1.1669 -0.9990 -0.9990 -0.9676 -0.9676 -0.8953 -0.8953 -0.8508 -0.8508 -0.6797 -0.6797 -0.4022 -0.4022 -0.3940 -0.3940 0.1084 0.1084 0.2349 0.2349 0.2448 0.2448 0.4562 0.4562 0.9674 0.9674 1.2529 1.2529 1.2685 1.2685 1.5423 1.5423 1.6249 1.6249 2.6329 2.6329 2.7574 2.7574 2.7661 2.7661 2.9523 2.9523 2.9590 2.9590 3.0179 3.0179 4.0845 4.0845 4.0898 4.0898 4.3584 4.3584 4.3631 4.3631 9.6648 9.6648 k = 0.4286 0.2143 0.1445 ( 6576 PWs) bands (ev): -12.2442 -12.2442 -11.6822 -11.6822 -11.4054 -11.4054 -11.4025 -11.4025 -11.2570 -11.2570 -11.2563 -11.2563 -2.0506 -2.0506 -1.1907 -1.1907 -1.0102 -1.0102 -0.9785 -0.9785 -0.8864 -0.8864 -0.8421 -0.8421 -0.6822 -0.6822 -0.4012 -0.4012 -0.3929 -0.3929 0.1051 0.1051 0.2322 0.2322 0.2419 0.2419 0.4885 0.4885 0.9690 0.9690 1.2565 1.2565 1.2721 1.2721 1.5447 1.5447 1.6271 1.6271 2.6330 2.6330 2.7567 2.7567 2.7654 2.7654 2.9522 2.9522 2.9575 2.9575 3.0178 3.0178 4.0863 4.0863 4.0917 4.0917 4.3596 4.3596 4.3641 4.3641 9.6706 9.6706 k = 0.4107 0.2054 0.1385 ( 6591 PWs) bands (ev): -12.2496 -12.2496 -11.6756 -11.6756 -11.4050 -11.4050 -11.4020 -11.4020 -11.2574 -11.2574 -11.2567 -11.2567 -2.0482 -2.0482 -1.2198 -1.2198 -1.0220 -1.0220 -0.9901 -0.9901 -0.8777 -0.8777 -0.8335 -0.8335 -0.6854 -0.6854 -0.3998 -0.3998 -0.3914 -0.3914 0.1021 0.1021 0.2290 0.2290 0.2384 0.2384 0.5264 0.5264 0.9716 0.9716 1.2611 1.2611 1.2767 1.2767 1.5477 1.5477 1.6298 1.6298 2.6330 2.6330 2.7557 2.7557 2.7646 2.7646 2.9520 2.9520 2.9556 2.9556 3.0175 3.0175 4.0886 4.0886 4.0940 4.0940 4.3610 4.3610 4.3654 4.3654 9.6768 9.6768 k = 0.3929 0.1964 0.1324 ( 6603 PWs) bands (ev): -12.2559 -12.2559 -11.6677 -11.6677 -11.4044 -11.4044 -11.4015 -11.4015 -11.2580 -11.2580 -11.2573 -11.2573 -2.0454 -2.0454 -1.2532 -1.2532 -1.0338 -1.0338 -1.0018 -1.0018 -0.8698 -0.8698 -0.8256 -0.8256 -0.6894 -0.6894 -0.3980 -0.3980 -0.3895 -0.3895 0.0998 0.0998 0.2252 0.2252 0.2343 0.2343 0.5682 0.5682 0.9759 0.9759 1.2666 1.2666 1.2821 1.2821 1.5513 1.5513 1.6330 1.6330 2.6331 2.6331 2.7546 2.7546 2.7636 2.7636 2.9517 2.9517 2.9533 2.9533 3.0171 3.0171 4.0915 4.0915 4.0968 4.0968 4.3626 4.3626 4.3668 4.3668 9.6813 9.6813 k = 0.3750 0.1875 0.1264 ( 6591 PWs) bands (ev): -12.2630 -12.2630 -11.6589 -11.6589 -11.4037 -11.4037 -11.4008 -11.4008 -11.2586 -11.2586 -11.2579 -11.2579 -2.0420 -2.0420 -1.2900 -1.2900 -1.0454 -1.0454 -1.0134 -1.0134 -0.8629 -0.8629 -0.8186 -0.8186 -0.6939 -0.6939 -0.3958 -0.3958 -0.3872 -0.3872 0.0983 0.0983 0.2212 0.2212 0.2299 0.2299 0.6116 0.6116 0.9828 0.9828 1.2728 1.2728 1.2883 1.2883 1.5554 1.5554 1.6366 1.6366 2.6332 2.6332 2.7535 2.7535 2.7626 2.7626 2.9507 2.9507 2.9513 2.9513 3.0167 3.0167 4.0948 4.0948 4.1002 4.1002 4.3644 4.3644 4.3684 4.3684 9.6786 9.6786 k = 0.3571 0.1786 0.1204 ( 6588 PWs) bands (ev): -12.2706 -12.2706 -11.6493 -11.6493 -11.4030 -11.4030 -11.4001 -11.4001 -11.2593 -11.2593 -11.2586 -11.2586 -2.0383 -2.0383 -1.3293 -1.3293 -1.0565 -1.0565 -1.0247 -1.0247 -0.8573 -0.8573 -0.8128 -0.8128 -0.6992 -0.6992 -0.3931 -0.3931 -0.3843 -0.3843 0.0978 0.0978 0.2169 0.2169 0.2253 0.2253 0.6544 0.6544 0.9937 0.9937 1.2797 1.2797 1.2951 1.2951 1.5599 1.5599 1.6406 1.6406 2.6333 2.6333 2.7523 2.7523 2.7615 2.7615 2.9474 2.9474 2.9507 2.9507 3.0161 3.0161 4.0987 4.0987 4.1040 4.1040 4.3663 4.3663 4.3701 4.3701 9.6564 9.6564 k = 0.3393 0.1696 0.1144 ( 6585 PWs) bands (ev): -12.2788 -12.2788 -11.6390 -11.6390 -11.4021 -11.4021 -11.3992 -11.3992 -11.2601 -11.2601 -11.2593 -11.2593 -2.0341 -2.0341 -1.3703 -1.3703 -1.0671 -1.0671 -1.0354 -1.0354 -0.8532 -0.8532 -0.8086 -0.8086 -0.7050 -0.7050 -0.3899 -0.3899 -0.3811 -0.3811 0.0983 0.0983 0.2126 0.2126 0.2206 0.2206 0.6937 0.6937 1.0104 1.0104 1.2872 1.2872 1.3026 1.3026 1.5648 1.5648 1.6448 1.6448 2.6334 2.6334 2.7511 2.7511 2.7604 2.7604 2.9439 2.9439 2.9500 2.9500 3.0153 3.0153 4.1030 4.1030 4.1083 4.1083 4.3682 4.3682 4.3718 4.3718 9.6086 9.6086 k = 0.3214 0.1607 0.1084 ( 6600 PWs) bands (ev): -12.2872 -12.2872 -11.6283 -11.6283 -11.4013 -11.4013 -11.3983 -11.3983 -11.2609 -11.2609 -11.2602 -11.2602 -2.0297 -2.0297 -1.4123 -1.4123 -1.0770 -1.0770 -1.0454 -1.0454 -0.8506 -0.8506 -0.8060 -0.8060 -0.7114 -0.7114 -0.3863 -0.3863 -0.3774 -0.3774 0.0998 0.0998 0.2083 0.2083 0.2160 0.2160 0.7270 0.7270 1.0346 1.0346 1.2953 1.2953 1.3106 1.3106 1.5699 1.5699 1.6492 1.6492 2.6335 2.6335 2.7499 2.7499 2.7592 2.7592 2.9399 2.9399 2.9491 2.9491 3.0143 3.0143 4.1077 4.1077 4.1130 4.1130 4.3701 4.3701 4.3734 4.3734 9.5452 9.5452 k = 0.3036 0.1518 0.1023 ( 6600 PWs) bands (ev): -12.2959 -12.2959 -11.6172 -11.6172 -11.4003 -11.4003 -11.3974 -11.3974 -11.2618 -11.2618 -11.2611 -11.2611 -2.0248 -2.0248 -1.4546 -1.4546 -1.0861 -1.0861 -1.0547 -1.0547 -0.8497 -0.8497 -0.8049 -0.8049 -0.7183 -0.7183 -0.3824 -0.3824 -0.3733 -0.3733 0.1022 0.1022 0.2042 0.2042 0.2117 0.2117 0.7525 0.7525 1.0674 1.0674 1.3037 1.3037 1.3189 1.3189 1.5752 1.5752 1.6537 1.6537 2.6336 2.6336 2.7489 2.7489 2.7581 2.7581 2.9356 2.9356 2.9480 2.9480 3.0132 3.0132 4.1128 4.1128 4.1181 4.1181 4.3718 4.3718 4.3749 4.3749 9.4751 9.4751 k = 0.2857 0.1429 0.0963 ( 6594 PWs) bands (ev): -12.3046 -12.3046 -11.6059 -11.6059 -11.3993 -11.3993 -11.3964 -11.3964 -11.2628 -11.2628 -11.2620 -11.2620 -2.0198 -2.0198 -1.4967 -1.4967 -1.0944 -1.0944 -1.0632 -1.0632 -0.8503 -0.8503 -0.8055 -0.8055 -0.7257 -0.7257 -0.3781 -0.3781 -0.3688 -0.3688 0.1054 0.1054 0.2004 0.2004 0.2077 0.2077 0.7699 0.7699 1.1084 1.1084 1.3125 1.3125 1.3276 1.3276 1.5807 1.5807 1.6582 1.6582 2.6336 2.6336 2.7480 2.7480 2.7571 2.7571 2.9309 2.9309 2.9467 2.9467 3.0118 3.0118 4.1184 4.1184 4.1236 4.1236 4.3733 4.3733 4.3762 4.3762 9.4024 9.4024 k = 0.2679 0.1339 0.0903 ( 6588 PWs) bands (ev): -12.3133 -12.3133 -11.5947 -11.5947 -11.3982 -11.3982 -11.3953 -11.3953 -11.2637 -11.2637 -11.2630 -11.2630 -2.0145 -2.0145 -1.5381 -1.5381 -1.1018 -1.1018 -1.0708 -1.0708 -0.8525 -0.8525 -0.8077 -0.8077 -0.7335 -0.7335 -0.3736 -0.3736 -0.3642 -0.3642 0.1095 0.1095 0.1970 0.1970 0.2042 0.2042 0.7802 0.7802 1.1559 1.1559 1.3215 1.3215 1.3365 1.3365 1.5863 1.5863 1.6627 1.6627 2.6338 2.6338 2.7472 2.7472 2.7561 2.7561 2.9257 2.9257 2.9452 2.9452 3.0103 3.0103 4.1243 4.1243 4.1294 4.1294 4.3746 4.3746 4.3772 4.3772 9.3291 9.3291 k = 0.2500 0.1250 0.0843 ( 6588 PWs) bands (ev): -12.3218 -12.3218 -11.5835 -11.5835 -11.3971 -11.3971 -11.3942 -11.3942 -11.2648 -11.2648 -11.2641 -11.2641 -2.0091 -2.0091 -1.5784 -1.5784 -1.1083 -1.1083 -1.0774 -1.0774 -0.8560 -0.8560 -0.8112 -0.8112 -0.7416 -0.7416 -0.3690 -0.3690 -0.3593 -0.3593 0.1143 0.1143 0.1941 0.1941 0.2012 0.2012 0.7851 0.7851 1.2076 1.2076 1.3308 1.3308 1.3455 1.3455 1.5921 1.5921 1.6670 1.6670 2.6339 2.6339 2.7466 2.7466 2.7552 2.7552 2.9201 2.9201 2.9435 2.9435 3.0086 3.0086 4.1306 4.1306 4.1356 4.1356 4.3755 4.3755 4.3779 4.3779 9.2566 9.2566 k = 0.2321 0.1161 0.0783 ( 6588 PWs) bands (ev): -12.3300 -12.3300 -11.5726 -11.5726 -11.3960 -11.3960 -11.3931 -11.3931 -11.2658 -11.2658 -11.2651 -11.2651 -2.0036 -2.0036 -1.6172 -1.6172 -1.1139 -1.1139 -1.0832 -1.0832 -0.8608 -0.8608 -0.8161 -0.8161 -0.7498 -0.7498 -0.3643 -0.3643 -0.3545 -0.3545 0.1198 0.1198 0.1916 0.1916 0.1987 0.1987 0.7861 0.7861 1.2613 1.2613 1.3404 1.3404 1.3546 1.3546 1.5980 1.5980 1.6711 1.6711 2.6340 2.6340 2.7462 2.7462 2.7542 2.7542 2.9142 2.9142 2.9417 2.9417 3.0068 3.0068 4.1371 4.1371 4.1421 4.1421 4.3760 4.3760 4.3782 4.3782 9.1856 9.1856 k = 0.2143 0.1071 0.0722 ( 6588 PWs) bands (ev): -12.3380 -12.3380 -11.5621 -11.5621 -11.3949 -11.3949 -11.3920 -11.3920 -11.2668 -11.2668 -11.2661 -11.2661 -1.9981 -1.9981 -1.6541 -1.6541 -1.1186 -1.1186 -1.0881 -1.0881 -0.8667 -0.8667 -0.8220 -0.8220 -0.7582 -0.7582 -0.3598 -0.3598 -0.3496 -0.3496 0.1258 0.1258 0.1896 0.1896 0.1968 0.1968 0.7844 0.7844 1.3141 1.3141 1.3509 1.3509 1.3635 1.3635 1.6043 1.6043 1.6749 1.6749 2.6341 2.6341 2.7459 2.7459 2.7534 2.7534 2.9080 2.9080 2.9397 2.9397 3.0049 3.0049 4.1439 4.1439 4.1488 4.1488 4.3761 4.3761 4.3781 4.3781 9.1169 9.1169 k = 0.1964 0.0982 0.0662 ( 6591 PWs) bands (ev): -12.3455 -12.3455 -11.5520 -11.5520 -11.3938 -11.3938 -11.3909 -11.3909 -11.2679 -11.2679 -11.2672 -11.2672 -1.9927 -1.9927 -1.6890 -1.6890 -1.1223 -1.1223 -1.0920 -1.0920 -0.8735 -0.8735 -0.8288 -0.8288 -0.7665 -0.7665 -0.3554 -0.3554 -0.3450 -0.3450 0.1322 0.1322 0.1881 0.1881 0.1954 0.1954 0.7807 0.7807 1.3521 1.3521 1.3723 1.3723 1.3749 1.3749 1.6112 1.6112 1.6785 1.6785 2.6343 2.6343 2.7459 2.7459 2.7525 2.7525 2.9015 2.9015 2.9376 2.9376 3.0028 3.0028 4.1509 4.1509 4.1557 4.1557 4.3757 4.3757 4.3775 4.3775 9.0512 9.0512 k = 0.1786 0.0893 0.0602 ( 6570 PWs) bands (ev): -12.3526 -12.3526 -11.5424 -11.5424 -11.3928 -11.3928 -11.3898 -11.3898 -11.2689 -11.2689 -11.2682 -11.2682 -1.9873 -1.9873 -1.7216 -1.7216 -1.1252 -1.1252 -1.0951 -1.0951 -0.8809 -0.8809 -0.8363 -0.8363 -0.7747 -0.7747 -0.3512 -0.3512 -0.3405 -0.3405 0.1389 0.1389 0.1871 0.1871 0.1946 0.1946 0.7757 0.7757 1.3643 1.3643 1.3808 1.3808 1.4216 1.4216 1.6192 1.6192 1.6816 1.6816 2.6345 2.6345 2.7460 2.7460 2.7517 2.7517 2.8950 2.8950 2.9355 2.9355 3.0008 3.0008 4.1581 4.1581 4.1627 4.1627 4.3748 4.3748 4.3766 4.3766 8.9892 8.9892 k = 0.1607 0.0804 0.0542 ( 6582 PWs) bands (ev): -12.3592 -12.3592 -11.5335 -11.5335 -11.3917 -11.3917 -11.3888 -11.3888 -11.2699 -11.2699 -11.2692 -11.2692 -1.9822 -1.9822 -1.7517 -1.7517 -1.1273 -1.1273 -1.0974 -1.0974 -0.8888 -0.8888 -0.8442 -0.8442 -0.7826 -0.7826 -0.3474 -0.3474 -0.3364 -0.3364 0.1458 0.1458 0.1864 0.1864 0.1942 0.1942 0.7700 0.7700 1.3733 1.3733 1.3890 1.3890 1.4663 1.4663 1.6294 1.6294 1.6845 1.6845 2.6346 2.6346 2.7462 2.7462 2.7507 2.7507 2.8884 2.8884 2.9333 2.9333 2.9987 2.9987 4.1652 4.1652 4.1697 4.1697 4.3735 4.3735 4.3751 4.3751 8.9312 8.9313 k = 0.1429 0.0714 0.0482 ( 6605 PWs) bands (ev): -12.3652 -12.3652 -11.5253 -11.5253 -11.3908 -11.3908 -11.3878 -11.3878 -11.2708 -11.2708 -11.2701 -11.2701 -1.9774 -1.9774 -1.7790 -1.7790 -1.1286 -1.1286 -1.0989 -1.0989 -0.8968 -0.8968 -0.8523 -0.8523 -0.7901 -0.7901 -0.3440 -0.3440 -0.3326 -0.3326 0.1526 0.1526 0.1861 0.1861 0.1941 0.1941 0.7638 0.7638 1.3815 1.3815 1.3966 1.3966 1.5044 1.5044 1.6431 1.6431 1.6869 1.6869 2.6345 2.6345 2.7465 2.7465 2.7497 2.7497 2.8818 2.8818 2.9311 2.9311 2.9966 2.9966 4.1722 4.1722 4.1766 4.1766 4.3717 4.3717 4.3733 4.3733 8.8780 8.8780 k = 0.1250 0.0625 0.0421 ( 6629 PWs) bands (ev): -12.3706 -12.3706 -11.5179 -11.5179 -11.3899 -11.3899 -11.3869 -11.3869 -11.2717 -11.2717 -11.2710 -11.2710 -1.9729 -1.9729 -1.8035 -1.8035 -1.1293 -1.1293 -1.0998 -1.0998 -0.9048 -0.9048 -0.8602 -0.8602 -0.7971 -0.7971 -0.3410 -0.3410 -0.3293 -0.3293 0.1593 0.1593 0.1861 0.1861 0.1943 0.1943 0.7575 0.7575 1.3889 1.3889 1.4037 1.4037 1.5336 1.5336 1.6616 1.6616 1.6890 1.6890 2.6345 2.6345 2.7469 2.7469 2.7486 2.7486 2.8755 2.8755 2.9290 2.9290 2.9946 2.9946 4.1791 4.1791 4.1833 4.1833 4.3696 4.3696 4.3711 4.3711 8.8298 8.8298 k = 0.1071 0.0536 0.0361 ( 6623 PWs) bands (ev): -12.3753 -12.3753 -11.5114 -11.5114 -11.3890 -11.3890 -11.3861 -11.3861 -11.2724 -11.2724 -11.2717 -11.2717 -1.9689 -1.9689 -1.8249 -1.8249 -1.1294 -1.1294 -1.1001 -1.1001 -0.9125 -0.9125 -0.8679 -0.8679 -0.8034 -0.8034 -0.3383 -0.3383 -0.3263 -0.3263 0.1656 0.1656 0.1863 0.1863 0.1947 0.1947 0.7514 0.7514 1.3957 1.3957 1.4101 1.4101 1.5537 1.5537 1.6845 1.6845 1.6908 1.6908 2.6346 2.6346 2.7475 2.7475 2.7475 2.7475 2.8697 2.8697 2.9271 2.9271 2.9928 2.9928 4.1856 4.1856 4.1897 4.1897 4.3674 4.3674 4.3688 4.3688 8.7872 8.7872 k = 0.0893 0.0446 0.0301 ( 6629 PWs) bands (ev): -12.3794 -12.3794 -11.5058 -11.5058 -11.3883 -11.3883 -11.3854 -11.3854 -11.2731 -11.2731 -11.2724 -11.2724 -1.9653 -1.9653 -1.8433 -1.8433 -1.1292 -1.1292 -1.1001 -1.1001 -0.9196 -0.9196 -0.8749 -0.8749 -0.8089 -0.8089 -0.3360 -0.3360 -0.3237 -0.3237 0.1714 0.1714 0.1866 0.1866 0.1951 0.1951 0.7457 0.7457 1.4017 1.4017 1.4157 1.4157 1.5664 1.5664 1.6922 1.6922 1.7094 1.7094 2.6347 2.6347 2.7463 2.7463 2.7480 2.7480 2.8645 2.8645 2.9253 2.9253 2.9911 2.9911 4.1916 4.1916 4.1956 4.1956 4.3650 4.3650 4.3664 4.3664 8.7504 8.7504 k = 0.0714 0.0357 0.0241 ( 6632 PWs) bands (ev): -12.3828 -12.3828 -11.5012 -11.5012 -11.3877 -11.3877 -11.3848 -11.3848 -11.2737 -11.2737 -11.2730 -11.2730 -1.9623 -1.9623 -1.8585 -1.8585 -1.1287 -1.1287 -1.0998 -1.0998 -0.9259 -0.9259 -0.8811 -0.8811 -0.8136 -0.8136 -0.3342 -0.3342 -0.3217 -0.3217 0.1765 0.1765 0.1869 0.1869 0.1956 0.1956 0.7407 0.7407 1.4067 1.4067 1.4204 1.4204 1.5743 1.5743 1.6933 1.6933 1.7331 1.7331 2.6347 2.6347 2.7451 2.7451 2.7485 2.7485 2.8600 2.8600 2.9238 2.9238 2.9897 2.9897 4.1969 4.1969 4.2008 4.2008 4.3627 4.3627 4.3641 4.3641 8.7199 8.7199 k = 0.0536 0.0268 0.0181 ( 6644 PWs) bands (ev): -12.3854 -12.3854 -11.4975 -11.4975 -11.3872 -11.3872 -11.3843 -11.3843 -11.2742 -11.2742 -11.2735 -11.2735 -1.9598 -1.9598 -1.8703 -1.8703 -1.1280 -1.1280 -1.0993 -1.0993 -0.9311 -0.9311 -0.8863 -0.8863 -0.8174 -0.8174 -0.3328 -0.3328 -0.3201 -0.3201 0.1806 0.1806 0.1873 0.1873 0.1960 0.1960 0.7366 0.7366 1.4107 1.4107 1.4242 1.4242 1.5792 1.5792 1.6941 1.6941 1.7533 1.7533 2.6347 2.6347 2.7440 2.7440 2.7489 2.7489 2.8563 2.8563 2.9225 2.9225 2.9885 2.9885 4.2013 4.2013 4.2051 4.2051 4.3606 4.3606 4.3620 4.3620 8.6959 8.6959 k = 0.0357 0.0179 0.0120 ( 6626 PWs) bands (ev): -12.3873 -12.3873 -11.4949 -11.4949 -11.3869 -11.3869 -11.3839 -11.3839 -11.2745 -11.2745 -11.2738 -11.2738 -1.9581 -1.9581 -1.8789 -1.8789 -1.1275 -1.1275 -1.0989 -1.0989 -0.9350 -0.9350 -0.8901 -0.8901 -0.8201 -0.8201 -0.3317 -0.3317 -0.3189 -0.3189 0.1838 0.1838 0.1876 0.1876 0.1963 0.1963 0.7335 0.7335 1.4137 1.4137 1.4270 1.4270 1.5822 1.5822 1.6946 1.6946 1.7687 1.7687 2.6348 2.6348 2.7432 2.7432 2.7493 2.7493 2.8537 2.8537 2.9216 2.9216 2.9877 2.9877 4.2047 4.2047 4.2084 4.2084 4.3590 4.3590 4.3604 4.3604 8.6786 8.6786 k = 0.0179 0.0089 0.0060 ( 6617 PWs) bands (ev): -12.3884 -12.3884 -11.4933 -11.4933 -11.3866 -11.3866 -11.3837 -11.3837 -11.2747 -11.2747 -11.2740 -11.2740 -1.9570 -1.9570 -1.8840 -1.8840 -1.1271 -1.1271 -1.0986 -1.0986 -0.9374 -0.9374 -0.8924 -0.8924 -0.8218 -0.8218 -0.3311 -0.3311 -0.3182 -0.3182 0.1858 0.1858 0.1878 0.1878 0.1965 0.1965 0.7317 0.7317 1.4155 1.4155 1.4287 1.4287 1.5838 1.5838 1.6949 1.6949 1.7782 1.7782 2.6348 2.6348 2.7426 2.7426 2.7495 2.7495 2.8521 2.8521 2.9210 2.9210 2.9872 2.9872 4.2068 4.2068 4.2105 4.2105 4.3579 4.3579 4.3594 4.3594 8.6681 8.6681 k = 0.0000 0.0000 0.0000 ( 6605 PWs) bands (ev): -12.3888 -12.3888 -11.4927 -11.4927 -11.3866 -11.3866 -11.3836 -11.3836 -11.2748 -11.2748 -11.2741 -11.2741 -1.9566 -1.9566 -1.8857 -1.8857 -1.1269 -1.1269 -1.0985 -1.0985 -0.9382 -0.9382 -0.8932 -0.8932 -0.8223 -0.8223 -0.3309 -0.3309 -0.3179 -0.3179 0.1865 0.1865 0.1879 0.1879 0.1965 0.1965 0.7310 0.7310 1.4161 1.4161 1.4292 1.4292 1.5843 1.5843 1.6951 1.6951 1.7814 1.7814 2.6349 2.6349 2.7424 2.7424 2.7496 2.7496 2.8516 2.8516 2.9209 2.9209 2.9870 2.9870 4.2075 4.2075 4.2112 4.2112 4.3576 4.3576 4.3590 4.3590 8.6646 8.6646 k = 0.0000 0.0000 0.0000 ( 6605 PWs) bands (ev): -12.3888 -12.3888 -11.4927 -11.4927 -11.3866 -11.3866 -11.3836 -11.3836 -11.2748 -11.2748 -11.2741 -11.2741 -1.9566 -1.9566 -1.8857 -1.8857 -1.1269 -1.1269 -1.0985 -1.0985 -0.9382 -0.9382 -0.8932 -0.8932 -0.8223 -0.8223 -0.3309 -0.3309 -0.3179 -0.3179 0.1865 0.1865 0.1879 0.1879 0.1965 0.1965 0.7310 0.7310 1.4161 1.4161 1.4292 1.4292 1.5843 1.5843 1.6951 1.6951 1.7814 1.7814 2.6349 2.6349 2.7424 2.7424 2.7496 2.7496 2.8516 2.8516 2.9209 2.9209 2.9870 2.9870 4.2075 4.2075 4.2112 4.2112 4.3576 4.3576 4.3590 4.3590 8.6646 8.6646 k = 0.0096-0.0072-0.0177 ( 6617 PWs) bands (ev): -12.3882 -12.3882 -11.4925 -11.4925 -11.3870 -11.3870 -11.3840 -11.3840 -11.2749 -11.2749 -11.2742 -11.2742 -1.9570 -1.9570 -1.8852 -1.8852 -1.1261 -1.1261 -1.0975 -1.0975 -0.9412 -0.9412 -0.8981 -0.8981 -0.8148 -0.8148 -0.3311 -0.3311 -0.3181 -0.3181 0.1800 0.1800 0.1926 0.1926 0.2018 0.2018 0.7315 0.7315 1.4146 1.4146 1.4275 1.4275 1.5828 1.5828 1.6928 1.6928 1.7814 1.7814 2.6347 2.6347 2.7429 2.7429 2.7502 2.7502 2.8515 2.8515 2.9214 2.9214 2.9871 2.9871 4.2073 4.2073 4.2110 4.2110 4.3572 4.3572 4.3587 4.3587 8.6684 8.6684 k = 0.0191-0.0144-0.0355 ( 6615 PWs) bands (ev): -12.3866 -12.3866 -11.4918 -11.4918 -11.3885 -11.3885 -11.3851 -11.3851 -11.2752 -11.2752 -11.2745 -11.2745 -1.9581 -1.9581 -1.8835 -1.8835 -1.1241 -1.1241 -1.0940 -1.0940 -0.9505 -0.9505 -0.9075 -0.9075 -0.7971 -0.7971 -0.3318 -0.3318 -0.3186 -0.3186 0.1748 0.1748 0.1949 0.1949 0.2149 0.2149 0.7331 0.7331 1.4101 1.4101 1.4224 1.4224 1.5783 1.5783 1.6865 1.6865 1.7814 1.7814 2.6344 2.6344 2.7441 2.7441 2.7521 2.7521 2.8515 2.8515 2.9229 2.9229 2.9874 2.9874 4.2066 4.2066 4.2103 4.2103 4.3557 4.3557 4.3584 4.3584 8.6796 8.6796 k = 0.0287-0.0215-0.0532 ( 6613 PWs) bands (ev): -12.3838 -12.3838 -11.4907 -11.4907 -11.3912 -11.3912 -11.3865 -11.3865 -11.2757 -11.2757 -11.2749 -11.2749 -1.9597 -1.9597 -1.8807 -1.8807 -1.1227 -1.1227 -1.0867 -1.0867 -0.9654 -0.9654 -0.9162 -0.9162 -0.7749 -0.7749 -0.3331 -0.3331 -0.3193 -0.3193 0.1717 0.1717 0.1981 0.1981 0.2320 0.2320 0.7357 0.7357 1.4020 1.4020 1.4145 1.4145 1.5700 1.5700 1.6768 1.6768 1.7815 1.7815 2.6340 2.6340 2.7456 2.7456 2.7554 2.7554 2.8516 2.8516 2.9254 2.9254 2.9880 2.9880 4.2056 4.2056 4.2094 4.2094 4.3529 4.3529 4.3581 4.3581 8.6982 8.6982 k = 0.0383-0.0287-0.0710 ( 6613 PWs) bands (ev): -12.3799 -12.3799 -11.4891 -11.4891 -11.3953 -11.3953 -11.3881 -11.3881 -11.2764 -11.2764 -11.2755 -11.2755 -1.9619 -1.9619 -1.8768 -1.8768 -1.1228 -1.1228 -1.0746 -1.0746 -0.9838 -0.9838 -0.9238 -0.9238 -0.7507 -0.7507 -0.3354 -0.3354 -0.3199 -0.3199 0.1701 0.1701 0.2032 0.2032 0.2523 0.2523 0.7391 0.7391 1.3895 1.3895 1.4047 1.4047 1.5574 1.5574 1.6649 1.6649 1.7818 1.7818 2.6337 2.6337 2.7468 2.7468 2.7601 2.7601 2.8519 2.8519 2.9289 2.9289 2.9888 2.9888 4.2040 4.2040 4.2082 4.2082 4.3490 4.3490 4.3579 4.3579 8.7240 8.7240 k = 0.0478-0.0359-0.0887 ( 6601 PWs) bands (ev): -12.3749 -12.3749 -11.4871 -11.4871 -11.4007 -11.4007 -11.3901 -11.3901 -11.2775 -11.2775 -11.2762 -11.2762 -1.9644 -1.9644 -1.8718 -1.8718 -1.1244 -1.1244 -1.0582 -1.0582 -1.0033 -1.0033 -0.9310 -0.9310 -0.7256 -0.7256 -0.3386 -0.3386 -0.3201 -0.3201 0.1691 0.1691 0.2107 0.2107 0.2756 0.2756 0.7431 0.7431 1.3722 1.3722 1.3935 1.3935 1.5400 1.5400 1.6521 1.6521 1.7820 1.7820 2.6336 2.6336 2.7476 2.7476 2.7656 2.7656 2.8527 2.8527 2.9331 2.9331 2.9899 2.9899 4.2018 4.2018 4.2068 4.2068 4.3441 4.3441 4.3577 4.3577 8.7567 8.7567 k = 0.0574-0.0431-0.1065 ( 6597 PWs) bands (ev): -12.3688 -12.3688 -11.4846 -11.4846 -11.4072 -11.4072 -11.3924 -11.3924 -11.2788 -11.2788 -11.2770 -11.2770 -1.9670 -1.9670 -1.8658 -1.8658 -1.1272 -1.1272 -1.0399 -1.0399 -1.0209 -1.0209 -0.9381 -0.9381 -0.7000 -0.7000 -0.3431 -0.3431 -0.3199 -0.3199 0.1684 0.1684 0.2209 0.2209 0.3016 0.3016 0.7476 0.7476 1.3497 1.3497 1.3809 1.3809 1.5183 1.5183 1.6392 1.6392 1.7821 1.7821 2.6338 2.6338 2.7479 2.7479 2.7715 2.7715 2.8541 2.8541 2.9380 2.9380 2.9913 2.9913 4.1991 4.1991 4.2052 4.2052 4.3384 4.3384 4.3574 4.3574 8.7962 8.7962 k = 0.0670-0.0502-0.1242 ( 6597 PWs) bands (ev): -12.3616 -12.3616 -11.4818 -11.4818 -11.4148 -11.4148 -11.3950 -11.3950 -11.2803 -11.2803 -11.2781 -11.2781 -1.9695 -1.9695 -1.8588 -1.8588 -1.1310 -1.1310 -1.0454 -1.0454 -1.0112 -1.0112 -0.9452 -0.9452 -0.6741 -0.6741 -0.3488 -0.3488 -0.3191 -0.3191 0.1676 0.1676 0.2339 0.2339 0.3300 0.3300 0.7521 0.7521 1.3218 1.3218 1.3670 1.3670 1.4938 1.4938 1.6267 1.6267 1.7819 1.7819 2.6344 2.6344 2.7474 2.7474 2.7773 2.7773 2.8562 2.8562 2.9435 2.9435 2.9930 2.9930 4.1958 4.1958 4.2036 4.2036 4.3321 4.3321 4.3572 4.3572 8.8421 8.8421 k = 0.0766-0.0574-0.1419 ( 6593 PWs) bands (ev): -12.3534 -12.3534 -11.4786 -11.4786 -11.4234 -11.4234 -11.3980 -11.3980 -11.2822 -11.2822 -11.2793 -11.2793 -1.9717 -1.9717 -1.8508 -1.8508 -1.1356 -1.1356 -1.0630 -1.0630 -0.9864 -0.9864 -0.9515 -0.9515 -0.6482 -0.6482 -0.3556 -0.3556 -0.3177 -0.3177 0.1665 0.1665 0.2495 0.2495 0.3605 0.3605 0.7563 0.7563 1.2882 1.2882 1.3518 1.3518 1.4681 1.4681 1.6141 1.6141 1.7809 1.7809 2.6355 2.6355 2.7461 2.7461 2.7828 2.7828 2.8593 2.8593 2.9494 2.9494 2.9952 2.9952 4.1921 4.1921 4.2018 4.2018 4.3253 4.3253 4.3569 4.3569 8.8939 8.8939 k = 0.0861-0.0646-0.1597 ( 6601 PWs) bands (ev): -12.3442 -12.3442 -11.4750 -11.4750 -11.4330 -11.4330 -11.4014 -11.4014 -11.2843 -11.2843 -11.2806 -11.2806 -1.9734 -1.9734 -1.8419 -1.8419 -1.1412 -1.1412 -1.0799 -1.0799 -0.9668 -0.9668 -0.9493 -0.9493 -0.6224 -0.6224 -0.3636 -0.3636 -0.3154 -0.3154 0.1651 0.1651 0.2675 0.2675 0.3928 0.3928 0.7594 0.7594 1.2492 1.2492 1.3355 1.3355 1.4430 1.4430 1.6014 1.6014 1.7791 1.7791 2.6369 2.6369 2.7439 2.7439 2.7878 2.7878 2.8633 2.8633 2.9554 2.9554 2.9977 2.9977 4.1881 4.1881 4.2001 4.2001 4.3182 4.3182 4.3566 4.3566 8.9513 8.9513 k = 0.0957-0.0718-0.1774 ( 6601 PWs) bands (ev): -12.3339 -12.3339 -11.4712 -11.4712 -11.4433 -11.4433 -11.4051 -11.4051 -11.2867 -11.2867 -11.2821 -11.2821 -1.9744 -1.9744 -1.8321 -1.8321 -1.1477 -1.1477 -1.0952 -1.0952 -0.9689 -0.9689 -0.9232 -0.9232 -0.5968 -0.5968 -0.3727 -0.3727 -0.3119 -0.3119 0.1633 0.1633 0.2873 0.2873 0.4264 0.4264 0.7605 0.7605 1.2061 1.2061 1.3182 1.3182 1.4194 1.4194 1.5883 1.5883 1.7762 1.7762 2.6387 2.6387 2.7409 2.7409 2.7921 2.7921 2.8681 2.8681 2.9615 2.9615 3.0006 3.0006 4.1837 4.1837 4.1983 4.1983 4.3109 4.3109 4.3564 4.3564 9.0138 9.0138 k = 0.1053-0.0789-0.1952 ( 6591 PWs) bands (ev): -12.3226 -12.3226 -11.4676 -11.4676 -11.4538 -11.4538 -11.4092 -11.4092 -11.2894 -11.2894 -11.2838 -11.2838 -1.9747 -1.9747 -1.8215 -1.8215 -1.1553 -1.1553 -1.1085 -1.1085 -0.9741 -0.9741 -0.8921 -0.8921 -0.5716 -0.5716 -0.3828 -0.3828 -0.3070 -0.3070 0.1614 0.1614 0.3087 0.3087 0.4609 0.4609 0.7584 0.7584 1.1608 1.1608 1.3002 1.3002 1.3975 1.3975 1.5746 1.5746 1.7719 1.7719 2.6407 2.6407 2.7371 2.7371 2.7959 2.7959 2.8736 2.8736 2.9675 2.9675 3.0041 3.0041 4.1791 4.1791 4.1966 4.1966 4.3036 4.3036 4.3562 4.3562 9.0808 9.0808 k = 0.1148-0.0861-0.2129 ( 6589 PWs) bands (ev): -12.3104 -12.3104 -11.4697 -11.4697 -11.4592 -11.4592 -11.4136 -11.4136 -11.2924 -11.2924 -11.2856 -11.2856 -1.9739 -1.9739 -1.8102 -1.8102 -1.1640 -1.1640 -1.1197 -1.1197 -0.9789 -0.9789 -0.8598 -0.8598 -0.5473 -0.5473 -0.3938 -0.3938 -0.2999 -0.2999 0.1591 0.1591 0.3310 0.3310 0.4957 0.4957 0.7514 0.7514 1.1162 1.1162 1.2814 1.2814 1.3776 1.3776 1.5605 1.5605 1.7661 1.7661 2.6428 2.6428 2.7328 2.7328 2.7991 2.7991 2.8796 2.8796 2.9732 2.9732 3.0080 3.0080 4.1745 4.1745 4.1950 4.1950 4.2964 4.2964 4.3560 4.3560 9.1517 9.1517 k = 0.1244-0.0933-0.2306 ( 6591 PWs) bands (ev): -12.2973 -12.2973 -11.4811 -11.4811 -11.4557 -11.4557 -11.4182 -11.4182 -11.2957 -11.2957 -11.2875 -11.2875 -1.9721 -1.9721 -1.7981 -1.7981 -1.1735 -1.1735 -1.1287 -1.1287 -0.9827 -0.9827 -0.8273 -0.8273 -0.5244 -0.5244 -0.4058 -0.4058 -0.2901 -0.2901 0.1565 0.1565 0.3539 0.3539 0.5298 0.5298 0.7373 0.7373 1.0758 1.0758 1.2622 1.2622 1.3593 1.3593 1.5460 1.5460 1.7587 1.7587 2.6448 2.6448 2.7281 2.7281 2.8021 2.8021 2.8857 2.8857 2.9785 2.9785 3.0122 3.0122 4.1698 4.1698 4.1935 4.1935 4.2893 4.2893 4.3558 4.3558 9.2261 9.2261 k = 0.1340-0.1005-0.2484 ( 6585 PWs) bands (ev): -12.2833 -12.2833 -11.4944 -11.4944 -11.4508 -11.4508 -11.4230 -11.4230 -11.2992 -11.2992 -11.2894 -11.2894 -1.9691 -1.9691 -1.7855 -1.7855 -1.1833 -1.1833 -1.1359 -1.1359 -0.9853 -0.9853 -0.7951 -0.7951 -0.5036 -0.5036 -0.4186 -0.4186 -0.2766 -0.2766 0.1537 0.1537 0.3767 0.3767 0.5613 0.5613 0.7156 0.7156 1.0429 1.0429 1.2427 1.2427 1.3426 1.3426 1.5313 1.5313 1.7495 1.7495 2.6466 2.6466 2.7231 2.7231 2.8048 2.8048 2.8920 2.8920 2.9833 2.9833 3.0168 3.0168 4.1651 4.1651 4.1923 4.1923 4.2826 4.2826 4.3557 4.3557 9.3031 9.3031 k = 0.1435-0.1077-0.2661 ( 6583 PWs) bands (ev): -12.2684 -12.2684 -11.5084 -11.5084 -11.4458 -11.4458 -11.4279 -11.4279 -11.3030 -11.3030 -11.2915 -11.2915 -1.9648 -1.9648 -1.7723 -1.7723 -1.1929 -1.1929 -1.1418 -1.1418 -0.9866 -0.9866 -0.7638 -0.7638 -0.4859 -0.4859 -0.4318 -0.4318 -0.2584 -0.2584 0.1505 0.1505 0.3989 0.3989 0.5840 0.5840 0.6908 0.6908 1.0195 1.0195 1.2228 1.2228 1.3276 1.3276 1.5164 1.5164 1.7386 1.7386 2.6482 2.6482 2.7180 2.7180 2.8075 2.8075 2.8982 2.8982 2.9877 2.9877 3.0215 3.0215 4.1606 4.1606 4.1913 4.1913 4.2762 4.2762 4.3557 4.3557 9.3821 9.3821 k = 0.1531-0.1148-0.2839 ( 6577 PWs) bands (ev): -12.2527 -12.2527 -11.5231 -11.5231 -11.4415 -11.4415 -11.4320 -11.4320 -11.3070 -11.3070 -11.2936 -11.2936 -1.9592 -1.9592 -1.7586 -1.7586 -1.2019 -1.2019 -1.1467 -1.1467 -0.9863 -0.9863 -0.7339 -0.7339 -0.4730 -0.4730 -0.4441 -0.4441 -0.2351 -0.2351 0.1469 0.1469 0.4196 0.4196 0.5795 0.5795 0.6825 0.6825 1.0054 1.0054 1.2028 1.2028 1.3140 1.3140 1.5016 1.5016 1.7258 1.7258 2.6493 2.6493 2.7131 2.7131 2.8101 2.8101 2.9043 2.9043 2.9916 2.9916 3.0262 3.0262 4.1562 4.1562 4.1905 4.1905 4.2703 4.2703 4.3557 4.3557 9.4621 9.4621 k = 0.1627-0.1220-0.3016 ( 6575 PWs) bands (ev): -12.2362 -12.2362 -11.5383 -11.5383 -11.4421 -11.4421 -11.4312 -11.4312 -11.3113 -11.3113 -11.2957 -11.2957 -1.9522 -1.9522 -1.7446 -1.7446 -1.2100 -1.2100 -1.1506 -1.1506 -0.9845 -0.9845 -0.7057 -0.7057 -0.4721 -0.4721 -0.4485 -0.4485 -0.2064 -0.2064 0.1427 0.1427 0.4365 0.4365 0.5428 0.5428 0.6997 0.6997 0.9987 0.9987 1.1827 1.1827 1.3020 1.3020 1.4871 1.4871 1.7111 1.7111 2.6500 2.6500 2.7084 2.7084 2.8129 2.8129 2.9102 2.9102 2.9950 2.9950 3.0308 3.0308 4.1519 4.1519 4.1902 4.1902 4.2648 4.2648 4.3559 4.3559 9.5421 9.5421 k = 0.1722-0.1292-0.3194 ( 6575 PWs) bands (ev): -12.2190 -12.2190 -11.5540 -11.5540 -11.4470 -11.4470 -11.4262 -11.4262 -11.3158 -11.3158 -11.2979 -11.2979 -1.9438 -1.9438 -1.7303 -1.7303 -1.2172 -1.2172 -1.1537 -1.1537 -0.9811 -0.9811 -0.6796 -0.6796 -0.4842 -0.4842 -0.4434 -0.4434 -0.1728 -0.1728 0.1377 0.1377 0.4392 0.4392 0.5030 0.5030 0.7257 0.7257 0.9976 0.9976 1.1624 1.1624 1.2916 1.2916 1.4731 1.4731 1.6948 1.6948 2.6501 2.6501 2.7042 2.7042 2.8158 2.8158 2.9159 2.9159 2.9981 2.9981 3.0351 3.0351 4.1478 4.1478 4.1903 4.1903 4.2600 4.2600 4.3560 4.3560 9.6207 9.6207 k = 0.1818-0.1364-0.3371 ( 6575 PWs) bands (ev): -12.2011 -12.2011 -11.5700 -11.5700 -11.4527 -11.4527 -11.4204 -11.4204 -11.3204 -11.3204 -11.3000 -11.3000 -1.9340 -1.9340 -1.7158 -1.7158 -1.2234 -1.2234 -1.1560 -1.1560 -0.9760 -0.9760 -0.6560 -0.6560 -0.4997 -0.4997 -0.4377 -0.4377 -0.1349 -0.1349 0.1314 0.1314 0.4019 0.4019 0.4964 0.4964 0.7526 0.7526 1.0002 1.0002 1.1422 1.1422 1.2826 1.2826 1.4597 1.4597 1.6767 1.6767 2.6498 2.6498 2.7005 2.7005 2.8189 2.8189 2.9212 2.9212 3.0008 3.0008 3.0390 3.0390 4.1436 4.1436 4.1908 4.1908 4.2557 4.2557 4.3563 4.3563 9.6958 9.6958 k = 0.1914-0.1435-0.3548 ( 6570 PWs) bands (ev): -12.1826 -12.1826 -11.5863 -11.5863 -11.4588 -11.4588 -11.4144 -11.4144 -11.3253 -11.3253 -11.3021 -11.3021 -1.9229 -1.9229 -1.7011 -1.7011 -1.2284 -1.2284 -1.1576 -1.1576 -0.9691 -0.9691 -0.6357 -0.6357 -0.5156 -0.5156 -0.4332 -0.4332 -0.0939 -0.0939 0.1227 0.1227 0.3455 0.3455 0.5066 0.5066 0.7778 0.7778 1.0055 1.0055 1.1220 1.1220 1.2751 1.2751 1.4472 1.4472 1.6571 1.6571 2.6492 2.6492 2.6975 2.6975 2.8220 2.8220 2.9261 2.9261 3.0031 3.0031 3.0426 3.0426 4.1394 4.1394 4.1918 4.1918 4.2521 4.2521 4.3567 4.3567 9.7624 9.7624 k = 0.2010-0.1507-0.3726 ( 6558 PWs) bands (ev): -12.1635 -12.1635 -11.6029 -11.6029 -11.4650 -11.4650 -11.4083 -11.4083 -11.3303 -11.3303 -11.3040 -11.3040 -1.9103 -1.9103 -1.6865 -1.6865 -1.2323 -1.2323 -1.1584 -1.1584 -0.9606 -0.9606 -0.6203 -0.6203 -0.5299 -0.5299 -0.4299 -0.4299 -0.0517 -0.0517 0.1100 0.1100 0.2904 0.2904 0.5184 0.5184 0.8002 0.8002 1.0126 1.0126 1.1020 1.1020 1.2690 1.2690 1.4356 1.4356 1.6363 1.6363 2.6482 2.6482 2.6953 2.6953 2.8252 2.8252 2.9308 2.9308 3.0050 3.0050 3.0457 3.0457 4.1352 4.1352 4.1934 4.1934 4.2491 4.2491 4.3572 4.3572 9.8073 9.8073 k = 0.2105-0.1579-0.3903 ( 6556 PWs) bands (ev): -12.1439 -12.1439 -11.6197 -11.6197 -11.4713 -11.4713 -11.4024 -11.4024 -11.3355 -11.3355 -11.3058 -11.3058 -1.8965 -1.8965 -1.6719 -1.6719 -1.2352 -1.2352 -1.1585 -1.1585 -0.9505 -0.9505 -0.6129 -0.6129 -0.5394 -0.5394 -0.4274 -0.4274 -0.0128 -0.0128 0.0921 0.0921 0.2453 0.2453 0.5291 0.5291 0.8190 0.8190 1.0203 1.0203 1.0825 1.0825 1.2642 1.2642 1.4251 1.4251 1.6143 1.6143 2.6471 2.6471 2.6939 2.6939 2.8284 2.8284 2.9350 2.9350 3.0066 3.0066 3.0484 3.0484 4.1307 4.1307 4.1954 4.1954 4.2467 4.2467 4.3578 4.3578 9.8174 9.8174 k = 0.2201-0.1651-0.4081 ( 6550 PWs) bands (ev): -12.1239 -12.1239 -11.6366 -11.6366 -11.4776 -11.4776 -11.3966 -11.3966 -11.3407 -11.3407 -11.3074 -11.3074 -1.8813 -1.8813 -1.6576 -1.6576 -1.2370 -1.2370 -1.1578 -1.1578 -0.9389 -0.9389 -0.6174 -0.6174 -0.5401 -0.5401 -0.4254 -0.4254 0.0037 0.0037 0.0829 0.0829 0.2168 0.2168 0.5384 0.5384 0.8340 0.8340 1.0269 1.0269 1.0649 1.0649 1.2606 1.2606 1.4157 1.4157 1.5915 1.5915 2.6460 2.6460 2.6934 2.6934 2.8314 2.8314 2.9387 2.9387 3.0078 3.0078 3.0507 3.0507 4.1261 4.1261 4.1979 4.1979 4.2449 4.2449 4.3586 4.3586 9.8092 9.8092 k = 0.2297-0.1722-0.4258 ( 6546 PWs) bands (ev): -12.1035 -12.1035 -11.6536 -11.6536 -11.4839 -11.4839 -11.3912 -11.3912 -11.3461 -11.3461 -11.3086 -11.3086 -1.8650 -1.8650 -1.6435 -1.6435 -1.2378 -1.2378 -1.1565 -1.1565 -0.9259 -0.9259 -0.6321 -0.6321 -0.5339 -0.5339 -0.4237 -0.4237 -0.0258 -0.0258 0.1041 0.1041 0.2070 0.2070 0.5462 0.5462 0.8449 0.8449 1.0266 1.0266 1.0542 1.0542 1.2581 1.2581 1.4073 1.4073 1.5682 1.5682 2.6451 2.6451 2.6939 2.6939 2.8342 2.8342 2.9418 2.9418 3.0089 3.0089 3.0526 3.0526 4.1213 4.1213 4.2007 4.2007 4.2436 4.2436 4.3594 4.3594 9.7968 9.7968 k = 0.2392-0.1794-0.4435 ( 6562 PWs) bands (ev): -12.0829 -12.0829 -11.6707 -11.6707 -11.4902 -11.4902 -11.3862 -11.3862 -11.3515 -11.3515 -11.3095 -11.3095 -1.8476 -1.8476 -1.6298 -1.6298 -1.2377 -1.2377 -1.1544 -1.1544 -0.9117 -0.9117 -0.6526 -0.6526 -0.5250 -0.5250 -0.4220 -0.4220 -0.0748 -0.0748 0.1268 0.1268 0.2187 0.2187 0.5526 0.5526 0.8517 0.8517 1.0140 1.0140 1.0552 1.0552 1.2565 1.2565 1.4000 1.4000 1.5448 1.5448 2.6442 2.6442 2.6954 2.6954 2.8367 2.8367 2.9443 2.9443 3.0097 3.0097 3.0541 3.0541 4.1164 4.1164 4.2037 4.2037 4.2426 4.2426 4.3604 4.3604 9.7844 9.7844 k = 0.2488-0.1866-0.4613 ( 6566 PWs) bands (ev): -12.0620 -12.0620 -11.6876 -11.6876 -11.4964 -11.4964 -11.3817 -11.3817 -11.3570 -11.3570 -11.3099 -11.3099 -1.8292 -1.8292 -1.6167 -1.6167 -1.2368 -1.2368 -1.1518 -1.1518 -0.8964 -0.8964 -0.6764 -0.6764 -0.5160 -0.5160 -0.4203 -0.4203 -0.1273 -0.1273 0.1365 0.1365 0.2511 0.2511 0.5580 0.5580 0.8548 0.8548 0.9971 0.9971 1.0594 1.0594 1.2556 1.2556 1.3937 1.3937 1.5218 1.5218 2.6436 2.6436 2.6979 2.6979 2.8388 2.8388 2.9462 2.9462 3.0105 3.0105 3.0553 3.0553 4.1114 4.1114 4.2069 4.2069 4.2421 4.2421 4.3614 4.3614 9.7735 9.7735 k = 0.2584-0.1938-0.4790 ( 6554 PWs) bands (ev): -12.0409 -12.0409 -11.7045 -11.7045 -11.5024 -11.5024 -11.3780 -11.3780 -11.3624 -11.3624 -11.3097 -11.3097 -1.8099 -1.8099 -1.6044 -1.6044 -1.2351 -1.2351 -1.1485 -1.1485 -0.8805 -0.8805 -0.7022 -0.7022 -0.5077 -0.5077 -0.4184 -0.4184 -0.1784 -0.1784 0.1386 0.1386 0.2935 0.2935 0.5626 0.5626 0.8542 0.8542 0.9800 0.9800 1.0626 1.0626 1.2548 1.2548 1.3882 1.3882 1.4996 1.4996 2.6433 2.6433 2.7014 2.7014 2.8404 2.8404 2.9474 2.9474 3.0114 3.0114 3.0563 3.0563 4.1063 4.1063 4.2102 4.2102 4.2418 4.2418 4.3626 4.3626 9.7647 9.7647 k = 0.2679-0.2010-0.4968 ( 6558 PWs) bands (ev): -12.0199 -12.0199 -11.7212 -11.7212 -11.5082 -11.5082 -11.3752 -11.3752 -11.3677 -11.3677 -11.3089 -11.3089 -1.7901 -1.7901 -1.5930 -1.5930 -1.2329 -1.2329 -1.1446 -1.1446 -0.8643 -0.8643 -0.7293 -0.7293 -0.5006 -0.5006 -0.4165 -0.4165 -0.2256 -0.2256 0.1383 0.1383 0.3384 0.3384 0.5667 0.5667 0.8504 0.8504 0.9641 0.9641 1.0634 1.0634 1.2535 1.2535 1.3836 1.3836 1.4788 1.4788 2.6433 2.6433 2.7059 2.7059 2.8413 2.8413 2.9478 2.9478 3.0124 3.0124 3.0570 3.0570 4.1012 4.1012 4.2132 4.2132 4.2416 4.2416 4.3639 4.3639 9.7585 9.7585 k = 0.2775-0.2081-0.5145 ( 6566 PWs) bands (ev): -11.9989 -11.9989 -11.7376 -11.7376 -11.5138 -11.5138 -11.3750 -11.3750 -11.3711 -11.3711 -11.3074 -11.3074 -1.7698 -1.7698 -1.5827 -1.5827 -1.2301 -1.2301 -1.1403 -1.1403 -0.8486 -0.8486 -0.7568 -0.7568 -0.4944 -0.4944 -0.4146 -0.4146 -0.2674 -0.2674 0.1373 0.1373 0.3821 0.3821 0.5704 0.5704 0.8438 0.8438 0.9502 0.9502 1.0615 1.0615 1.2511 1.2511 1.3798 1.3798 1.4598 1.4598 2.6435 2.6435 2.7113 2.7113 2.8416 2.8416 2.9476 2.9476 3.0136 3.0136 3.0577 3.0577 4.0962 4.0962 4.2160 4.2160 4.2416 4.2416 4.3651 4.3651 9.7551 9.7551 k = 0.2871-0.2153-0.5323 ( 6568 PWs) bands (ev): -11.9780 -11.9780 -11.7538 -11.7538 -11.5191 -11.5191 -11.3796 -11.3796 -11.3706 -11.3706 -11.3052 -11.3052 -1.7493 -1.7493 -1.5740 -1.5740 -1.2271 -1.2271 -1.1354 -1.1354 -0.8354 -0.8354 -0.7823 -0.7823 -0.4892 -0.4892 -0.4127 -0.4127 -0.3031 -0.3031 0.1363 0.1363 0.4225 0.4225 0.5739 0.5739 0.8346 0.8346 0.9394 0.9394 1.0567 1.0567 1.2469 1.2469 1.3767 1.3767 1.4432 1.4432 2.6440 2.6440 2.7174 2.7174 2.8412 2.8412 2.9468 2.9468 3.0149 3.0149 3.0584 3.0584 4.0913 4.0913 4.2184 4.2184 4.2416 4.2416 4.3663 4.3663 9.7548 9.7548 k = 0.2967-0.2225-0.5500 ( 6572 PWs) bands (ev): -11.9574 -11.9574 -11.7697 -11.7697 -11.5239 -11.5239 -11.3849 -11.3849 -11.3701 -11.3701 -11.3025 -11.3025 -1.7291 -1.7291 -1.5670 -1.5670 -1.2238 -1.2238 -1.1301 -1.1301 -0.8337 -0.8337 -0.7964 -0.7964 -0.4846 -0.4846 -0.4111 -0.4111 -0.3318 -0.3318 0.1354 0.1354 0.4575 0.4575 0.5770 0.5770 0.8235 0.8235 0.9330 0.9330 1.0489 1.0489 1.2406 1.2406 1.3745 1.3745 1.4292 1.4292 2.6447 2.6447 2.7240 2.7240 2.8400 2.8400 2.9456 2.9456 3.0162 3.0162 3.0592 3.0592 4.0865 4.0865 4.2203 4.2203 4.2418 4.2418 4.3673 4.3673 9.7577 9.7577 k = 0.3062-0.2297-0.5677 ( 6574 PWs) bands (ev): -11.9372 -11.9372 -11.7852 -11.7852 -11.5284 -11.5284 -11.3902 -11.3902 -11.3701 -11.3701 -11.2994 -11.2994 -1.7097 -1.7097 -1.5621 -1.5621 -1.2203 -1.2203 -1.1243 -1.1243 -0.8515 -0.8515 -0.7909 -0.7909 -0.4804 -0.4804 -0.4098 -0.4098 -0.3533 -0.3533 0.1347 0.1347 0.4856 0.4856 0.5792 0.5792 0.8108 0.8108 0.9322 0.9322 1.0383 1.0383 1.2324 1.2324 1.3728 1.3728 1.4180 1.4180 2.6455 2.6455 2.7307 2.7307 2.8380 2.8380 2.9442 2.9442 3.0175 3.0175 3.0602 3.0602 4.0820 4.0820 4.2215 4.2215 4.2421 4.2421 4.3682 4.3682 9.7638 9.7638 k = 0.3158-0.2368-0.5855 ( 6562 PWs) bands (ev): -11.9175 -11.9175 -11.8002 -11.8002 -11.5323 -11.5323 -11.3954 -11.3954 -11.3705 -11.3705 -11.2960 -11.2960 -1.6917 -1.6917 -1.5590 -1.5590 -1.2167 -1.2167 -1.1179 -1.1179 -0.8737 -0.8737 -0.7801 -0.7801 -0.4765 -0.4765 -0.4087 -0.4087 -0.3676 -0.3676 0.1344 0.1344 0.5059 0.5059 0.5798 0.5798 0.7973 0.7973 0.9374 0.9374 1.0254 1.0254 1.2228 1.2228 1.3713 1.3713 1.4095 1.4095 2.6463 2.6463 2.7373 2.7373 2.8355 2.8355 2.9428 2.9428 3.0187 3.0187 3.0616 3.0616 4.0777 4.0777 4.2220 4.2220 4.2425 4.2425 4.3688 4.3688 9.7732 9.7732 k = 0.3254-0.2440-0.6032 ( 6574 PWs) bands (ev): -11.8985 -11.8985 -11.8148 -11.8148 -11.5356 -11.5356 -11.4005 -11.4005 -11.3714 -11.3714 -11.2925 -11.2925 -1.6764 -1.6764 -1.5576 -1.5576 -1.2129 -1.2129 -1.1109 -1.1109 -0.8943 -0.8943 -0.7697 -0.7697 -0.4725 -0.4725 -0.4079 -0.4079 -0.3749 -0.3749 0.1344 0.1344 0.5181 0.5181 0.5776 0.5776 0.7836 0.7836 0.9467 0.9467 1.0120 1.0120 1.2130 1.2130 1.3694 1.3694 1.4038 1.4038 2.6469 2.6469 2.7433 2.7433 2.8327 2.8327 2.9416 2.9416 3.0195 3.0195 3.0635 3.0635 4.0737 4.0737 4.2217 4.2217 4.2431 4.2431 4.3689 4.3689 9.7857 9.7857 k = 0.3349-0.2512-0.6210 ( 6574 PWs) bands (ev): -11.8803 -11.8803 -11.8288 -11.8288 -11.5383 -11.5383 -11.4055 -11.4055 -11.3725 -11.3725 -11.2890 -11.2890 -1.6655 -1.6655 -1.5563 -1.5563 -1.2086 -1.2086 -1.1031 -1.1031 -0.9118 -0.9118 -0.7606 -0.7606 -0.4683 -0.4683 -0.4072 -0.4072 -0.3756 -0.3756 0.1349 0.1349 0.5225 0.5225 0.5723 0.5723 0.7708 0.7708 0.9521 0.9521 1.0050 1.0050 1.2041 1.2041 1.3670 1.3670 1.4004 1.4004 2.6473 2.6473 2.7480 2.7480 2.8299 2.8299 2.9409 2.9409 3.0200 3.0200 3.0658 3.0658 4.0700 4.0700 4.2207 4.2207 4.2438 4.2438 4.3686 4.3686 9.8012 9.8012 k = 0.3445-0.2584-0.6387 ( 6568 PWs) bands (ev): -11.8634 -11.8634 -11.8418 -11.8418 -11.5402 -11.5402 -11.4104 -11.4104 -11.3738 -11.3738 -11.2855 -11.2855 -1.6615 -1.6615 -1.5533 -1.5533 -1.2037 -1.2037 -1.0944 -1.0944 -0.9261 -0.9261 -0.7529 -0.7529 -0.4639 -0.4639 -0.4064 -0.4064 -0.3702 -0.3702 0.1358 0.1358 0.5190 0.5190 0.5645 0.5645 0.7599 0.7599 0.9418 0.9418 1.0135 1.0135 1.1975 1.1975 1.3645 1.3645 1.3987 1.3987 2.6472 2.6472 2.7511 2.7511 2.8276 2.8276 2.9406 2.9406 3.0202 3.0202 3.0687 3.0687 4.0666 4.0666 4.2190 4.2190 4.2447 4.2447 4.3677 4.3677 9.8191 9.8191 k = 0.3541-0.2655-0.6564 ( 6566 PWs) bands (ev): -11.8571 -11.8571 -11.8447 -11.8447 -11.5413 -11.5413 -11.4151 -11.4151 -11.3753 -11.3753 -11.2822 -11.2822 -1.6657 -1.6657 -1.5469 -1.5469 -1.1978 -1.1978 -1.0849 -1.0849 -0.9373 -0.9373 -0.7463 -0.7463 -0.4598 -0.4598 -0.4049 -0.4049 -0.3595 -0.3595 0.1372 0.1372 0.5080 0.5080 0.5546 0.5546 0.7518 0.7518 0.9200 0.9200 1.0299 1.0299 1.1950 1.1950 1.3629 1.3629 1.3982 1.3982 2.6465 2.6465 2.7521 2.7521 2.8262 2.8262 2.9410 2.9410 3.0201 3.0201 3.0721 3.0721 4.0636 4.0636 4.2167 4.2167 4.2456 4.2456 4.3662 4.3662 9.8387 9.8387 k = 0.3636-0.2727-0.6742 ( 6564 PWs) bands (ev): -11.8683 -11.8683 -11.8306 -11.8306 -11.5415 -11.5415 -11.4197 -11.4197 -11.3768 -11.3768 -11.2792 -11.2792 -1.6777 -1.6777 -1.5373 -1.5373 -1.1908 -1.1908 -1.0746 -1.0746 -0.9459 -0.9459 -0.7404 -0.7404 -0.4566 -0.4566 -0.4018 -0.4018 -0.3444 -0.3444 0.1392 0.1392 0.4904 0.4904 0.5426 0.5426 0.7472 0.7472 0.8933 0.8933 1.0441 1.0441 1.1984 1.1984 1.3629 1.3629 1.3981 1.3981 2.6449 2.6449 2.7508 2.7508 2.8258 2.8258 2.9421 2.9421 3.0196 3.0196 3.0758 3.0758 4.0609 4.0609 4.2140 4.2140 4.2466 4.2466 4.3640 4.3640 9.8589 9.8589 k = 0.6364-0.0227-0.5056 ( 6564 PWs) bands (ev): -11.8683 -11.8683 -11.8306 -11.8306 -11.5415 -11.5415 -11.4197 -11.4197 -11.3768 -11.3768 -11.2792 -11.2792 -1.6777 -1.6777 -1.5373 -1.5373 -1.1908 -1.1908 -1.0746 -1.0746 -0.9459 -0.9459 -0.7404 -0.7404 -0.4566 -0.4566 -0.4018 -0.4018 -0.3444 -0.3444 0.1392 0.1392 0.4904 0.4904 0.5426 0.5426 0.7471 0.7471 0.8933 0.8933 1.0441 1.0441 1.1984 1.1984 1.3629 1.3629 1.3981 1.3981 2.6449 2.6449 2.7508 2.7508 2.8258 2.8258 2.9421 2.9421 3.0196 3.0196 3.0758 3.0758 4.0609 4.0609 4.2140 4.2140 4.2466 4.2466 4.3640 4.3640 9.8589 9.8589 k = 0.6273-0.0045-0.5056 ( 6574 PWs) bands (ev): -11.8792 -11.8792 -11.8176 -11.8176 -11.5409 -11.5409 -11.4238 -11.4238 -11.3783 -11.3783 -11.2766 -11.2766 -1.6945 -1.6945 -1.5263 -1.5263 -1.1833 -1.1833 -1.0641 -1.0641 -0.9522 -0.9522 -0.7349 -0.7349 -0.4551 -0.4551 -0.3963 -0.3963 -0.3268 -0.3268 0.1416 0.1416 0.4691 0.4691 0.5290 0.5290 0.7459 0.7459 0.8657 0.8657 1.0514 1.0514 1.2074 1.2074 1.3658 1.3658 1.3983 1.3983 2.6424 2.6424 2.7478 2.7478 2.8261 2.8261 2.9438 2.9438 3.0190 3.0190 3.0796 3.0796 4.0587 4.0587 4.2110 4.2110 4.2476 4.2476 4.3613 4.3613 9.8769 9.8769 k = 0.6182 0.0136-0.5056 ( 6582 PWs) bands (ev): -11.8896 -11.8896 -11.8057 -11.8057 -11.5394 -11.5394 -11.4278 -11.4278 -11.3797 -11.3797 -11.2743 -11.2743 -1.7148 -1.7148 -1.5147 -1.5147 -1.1751 -1.1751 -1.0532 -1.0532 -0.9571 -0.9571 -0.7292 -0.7292 -0.4556 -0.4556 -0.3879 -0.3879 -0.3067 -0.3067 0.1446 0.1446 0.4443 0.4443 0.5131 0.5131 0.7470 0.7470 0.8371 0.8371 1.0524 1.0524 1.2199 1.2199 1.3724 1.3724 1.3987 1.3987 2.6389 2.6389 2.7435 2.7435 2.8269 2.8269 2.9462 2.9462 3.0182 3.0182 3.0837 3.0837 4.0568 4.0568 4.2078 4.2078 4.2487 4.2487 4.3579 4.3579 9.8921 9.8921 k = 0.6091 0.0318-0.5056 ( 6588 PWs) bands (ev): -11.8993 -11.8993 -11.7950 -11.7950 -11.5370 -11.5370 -11.4316 -11.4316 -11.3811 -11.3811 -11.2722 -11.2722 -1.7371 -1.7371 -1.5031 -1.5031 -1.1664 -1.1664 -1.0420 -1.0420 -0.9609 -0.9609 -0.7230 -0.7230 -0.4579 -0.4579 -0.3764 -0.3764 -0.2848 -0.2848 0.1481 0.1481 0.4170 0.4170 0.4955 0.4955 0.7485 0.7485 0.8096 0.8096 1.0483 1.0483 1.2323 1.2323 1.3835 1.3835 1.3997 1.3997 2.6341 2.6341 2.7386 2.7386 2.8277 2.8277 2.9493 2.9493 3.0173 3.0173 3.0878 3.0878 4.0552 4.0552 4.2044 4.2044 4.2499 4.2499 4.3540 4.3540 9.9029 9.9029 k = 0.6000 0.0500-0.5056 ( 6600 PWs) bands (ev): -11.9083 -11.9083 -11.7857 -11.7857 -11.5339 -11.5339 -11.4352 -11.4352 -11.3825 -11.3825 -11.2705 -11.2705 -1.7603 -1.7603 -1.4921 -1.4921 -1.1576 -1.1576 -1.0308 -1.0308 -0.9638 -0.9638 -0.7163 -0.7163 -0.4615 -0.4615 -0.3621 -0.3621 -0.2616 -0.2616 0.1520 0.1520 0.3877 0.3877 0.4767 0.4767 0.7441 0.7441 0.7894 0.7894 1.0411 1.0411 1.2421 1.2421 1.3937 1.3937 1.4069 1.4069 2.6282 2.6282 2.7336 2.7336 2.8284 2.8284 2.9528 2.9528 3.0162 3.0162 3.0919 3.0919 4.0538 4.0538 4.2009 4.2009 4.2512 4.2512 4.3495 4.3495 9.9089 9.9089 k = 0.5909 0.0682-0.5056 ( 6592 PWs) bands (ev): -11.9167 -11.9167 -11.7776 -11.7776 -11.5301 -11.5301 -11.4386 -11.4386 -11.3838 -11.3838 -11.2690 -11.2690 -1.7835 -1.7835 -1.4819 -1.4819 -1.1488 -1.1488 -1.0200 -1.0200 -0.9659 -0.9659 -0.7090 -0.7090 -0.4661 -0.4661 -0.3451 -0.3451 -0.2377 -0.2377 0.1562 0.1562 0.3571 0.3571 0.4573 0.4573 0.7249 0.7249 0.7854 0.7854 1.0318 1.0318 1.2486 1.2486 1.3957 1.3957 1.4268 1.4268 2.6211 2.6211 2.7287 2.7287 2.8289 2.8289 2.9569 2.9569 3.0152 3.0152 3.0960 3.0960 4.0529 4.0529 4.1974 4.1974 4.2528 4.2528 4.3445 4.3445 9.9104 9.9104 k = 0.5818 0.0864-0.5056 ( 6582 PWs) bands (ev): -11.9243 -11.9243 -11.7707 -11.7707 -11.5258 -11.5258 -11.4419 -11.4419 -11.3850 -11.3850 -11.2679 -11.2679 -1.8060 -1.8060 -1.4725 -1.4725 -1.1404 -1.1404 -1.0099 -1.0099 -0.9670 -0.9670 -0.7012 -0.7012 -0.4713 -0.4713 -0.3256 -0.3256 -0.2135 -0.2135 0.1602 0.1602 0.3260 0.3260 0.4376 0.4376 0.6971 0.6971 0.7914 0.7914 1.0213 1.0213 1.2521 1.2521 1.3958 1.3958 1.4513 1.4513 2.6131 2.6131 2.7243 2.7243 2.8291 2.8291 2.9612 2.9612 3.0140 3.0140 3.0999 3.0999 4.0521 4.0521 4.1940 4.1940 4.2545 4.2545 4.3391 4.3391 9.9087 9.9087 k = 0.5727 0.1046-0.5056 ( 6568 PWs) bands (ev): -11.9312 -11.9312 -11.7649 -11.7649 -11.5210 -11.5210 -11.4449 -11.4449 -11.3861 -11.3861 -11.2670 -11.2670 -1.8273 -1.8273 -1.4642 -1.4642 -1.1325 -1.1325 -1.0012 -1.0012 -0.9669 -0.9669 -0.6932 -0.6932 -0.4769 -0.4769 -0.3038 -0.3038 -0.1895 -0.1895 0.1630 0.1630 0.2957 0.2957 0.4181 0.4181 0.6672 0.6672 0.8008 0.8008 1.0100 1.0100 1.2535 1.2535 1.3956 1.3956 1.4771 1.4771 2.6044 2.6044 2.7203 2.7203 2.8290 2.8290 2.9657 2.9657 3.0128 3.0128 3.1037 3.1037 4.0517 4.0517 4.1907 4.1907 4.2565 4.2565 4.3333 4.3333 9.9048 9.9048 k = 0.5636 0.1227-0.5056 ( 6574 PWs) bands (ev): -11.9373 -11.9373 -11.7602 -11.7602 -11.5160 -11.5160 -11.4478 -11.4478 -11.3871 -11.3871 -11.2664 -11.2664 -1.8469 -1.8469 -1.4569 -1.4569 -1.1254 -1.1254 -0.9946 -0.9946 -0.9651 -0.9651 -0.6851 -0.6851 -0.4827 -0.4827 -0.2798 -0.2798 -0.1662 -0.1662 0.1625 0.1625 0.2687 0.2687 0.3990 0.3990 0.6375 0.6375 0.8116 0.8116 0.9983 0.9983 1.2537 1.2537 1.3952 1.3952 1.5027 1.5027 2.5954 2.5954 2.7169 2.7169 2.8287 2.8287 2.9701 2.9701 3.0114 3.0114 3.1071 3.1071 4.0514 4.0514 4.1875 4.1875 4.2588 4.2588 4.3273 4.3273 9.8998 9.8998 k = 0.5545 0.1409-0.5056 ( 6586 PWs) bands (ev): -11.9426 -11.9426 -11.7564 -11.7564 -11.5110 -11.5110 -11.4505 -11.4505 -11.3880 -11.3880 -11.2660 -11.2660 -1.8645 -1.8645 -1.4507 -1.4507 -1.1192 -1.1192 -0.9904 -0.9904 -0.9615 -0.9615 -0.6772 -0.6772 -0.4884 -0.4884 -0.2538 -0.2538 -0.1442 -0.1442 0.1545 0.1545 0.2493 0.2493 0.3806 0.3806 0.6090 0.6090 0.8231 0.8231 0.9864 0.9864 1.2531 1.2531 1.3947 1.3947 1.5268 1.5268 2.5863 2.5863 2.7139 2.7139 2.8283 2.8283 2.9745 2.9745 3.0099 3.0099 3.1102 3.1102 4.0512 4.0512 4.1845 4.1845 4.2614 4.2614 4.3212 4.3212 9.8944 9.8944 k = 0.5455 0.1591-0.5056 ( 6580 PWs) bands (ev): -11.9471 -11.9471 -11.7534 -11.7534 -11.5061 -11.5061 -11.4530 -11.4530 -11.3888 -11.3888 -11.2657 -11.2657 -1.8798 -1.8798 -1.4454 -1.4454 -1.1140 -1.1140 -0.9881 -0.9881 -0.9567 -0.9567 -0.6697 -0.6697 -0.4938 -0.4938 -0.2260 -0.2260 -0.1241 -0.1241 0.1359 0.1359 0.2413 0.2413 0.3631 0.3631 0.5825 0.5825 0.8349 0.8349 0.9746 0.9746 1.2521 1.2521 1.3943 1.3943 1.5486 1.5486 2.5779 2.5779 2.7114 2.7114 2.8278 2.8278 2.9788 2.9788 3.0083 3.0083 3.1129 3.1129 4.0512 4.0512 4.1820 4.1820 4.2643 4.2643 4.3150 4.3150 9.8890 9.8890 k = 0.5364 0.1773-0.5056 ( 6580 PWs) bands (ev): -11.9509 -11.9509 -11.7511 -11.7511 -11.5017 -11.5017 -11.4553 -11.4553 -11.3894 -11.3894 -11.2656 -11.2656 -1.8926 -1.8926 -1.4412 -1.4412 -1.1097 -1.1097 -0.9869 -0.9869 -0.9518 -0.9518 -0.6630 -0.6630 -0.4987 -0.4987 -0.1968 -0.1968 -0.1065 -0.1065 0.1091 0.1091 0.2423 0.2423 0.3468 0.3468 0.5588 0.5588 0.8466 0.8466 0.9629 0.9629 1.2511 1.2511 1.3939 1.3939 1.5673 1.5673 2.5702 2.5702 2.7094 2.7094 2.8274 2.8274 2.9828 2.9828 3.0065 3.0065 3.1152 3.1152 4.0513 4.0513 4.1797 4.1797 4.2676 4.2676 4.3089 4.3089 9.8842 9.8842 k = 0.5273 0.1955-0.5056 ( 6580 PWs) bands (ev): -11.9538 -11.9538 -11.7494 -11.7494 -11.4978 -11.4978 -11.4573 -11.4573 -11.3899 -11.3899 -11.2655 -11.2655 -1.9027 -1.9027 -1.4379 -1.4379 -1.1064 -1.1064 -0.9863 -0.9863 -0.9475 -0.9475 -0.6574 -0.6574 -0.5029 -0.5029 -0.1669 -0.1669 -0.0924 -0.0924 0.0790 0.0790 0.2482 0.2482 0.3319 0.3319 0.5390 0.5390 0.8580 0.8580 0.9517 0.9517 1.2501 1.2501 1.3935 1.3935 1.5825 1.5825 2.5639 2.5639 2.7079 2.7079 2.8269 2.8269 2.9866 2.9866 3.0045 3.0045 3.1170 3.1170 4.0515 4.0515 4.1780 4.1780 4.2713 4.2713 4.3029 4.3029 9.8802 9.8802 k = 0.5182 0.2136-0.5056 ( 6584 PWs) bands (ev): -11.9558 -11.9558 -11.7483 -11.7483 -11.4947 -11.4947 -11.4589 -11.4589 -11.3902 -11.3902 -11.2655 -11.2655 -1.9101 -1.9101 -1.4356 -1.4356 -1.1041 -1.1041 -0.9859 -0.9859 -0.9442 -0.9442 -0.6530 -0.6530 -0.5062 -0.5062 -0.1373 -0.1373 -0.0832 -0.0832 0.0499 0.0499 0.2560 0.2560 0.3188 0.3188 0.5238 0.5238 0.8682 0.8682 0.9416 0.9416 1.2494 1.2494 1.3932 1.3932 1.5937 1.5937 2.5591 2.5591 2.7068 2.7068 2.8266 2.8266 2.9900 2.9900 3.0023 3.0023 3.1183 3.1183 4.0516 4.0516 4.1766 4.1766 4.2752 4.2752 4.2973 4.2973 9.8772 9.8772 k = 0.5091 0.2318-0.5056 ( 6590 PWs) bands (ev): -11.9571 -11.9571 -11.7476 -11.7476 -11.4927 -11.4927 -11.4600 -11.4600 -11.3904 -11.3904 -11.2655 -11.2655 -1.9145 -1.9145 -1.4342 -1.4342 -1.1027 -1.1027 -0.9857 -0.9857 -0.9421 -0.9421 -0.6503 -0.6503 -0.5082 -0.5082 -0.1104 -0.1104 -0.0811 -0.0811 0.0266 0.0266 0.2635 0.2635 0.3086 0.3086 0.5142 0.5142 0.8761 0.8761 0.9338 0.9338 1.2489 1.2489 1.3931 1.3931 1.6005 1.6005 2.5560 2.5560 2.7061 2.7061 2.8264 2.8264 2.9930 2.9930 3.0002 3.0002 3.1191 3.1191 4.0516 4.0516 4.1758 4.1758 4.2791 4.2791 4.2923 4.2923 9.8753 9.8753 k = 0.5000 0.2500-0.5056 ( 6598 PWs) bands (ev): -11.9575 -11.9575 -11.7474 -11.7474 -11.4920 -11.4920 -11.4603 -11.4603 -11.3905 -11.3905 -11.2655 -11.2655 -1.9160 -1.9160 -1.4338 -1.4338 -1.1023 -1.1023 -0.9856 -0.9856 -0.9415 -0.9415 -0.6494 -0.6494 -0.5089 -0.5089 -0.0923 -0.0923 -0.0877 -0.0877 0.0171 0.0171 0.2669 0.2669 0.3043 0.3043 0.5109 0.5109 0.8792 0.8792 0.9307 0.9307 1.2487 1.2487 1.3930 1.3930 1.6028 1.6028 2.5550 2.5550 2.7059 2.7059 2.8263 2.8263 2.9946 2.9946 2.9988 2.9988 3.1194 3.1194 4.0516 4.0516 4.1756 4.1756 4.2814 4.2814 4.2896 4.2896 9.8747 9.8747 k = 0.5000 0.2500-0.5056 ( 6598 PWs) bands (ev): -11.9575 -11.9575 -11.7474 -11.7474 -11.4920 -11.4920 -11.4603 -11.4603 -11.3905 -11.3905 -11.2655 -11.2655 -1.9160 -1.9160 -1.4338 -1.4338 -1.1023 -1.1023 -0.9856 -0.9856 -0.9415 -0.9415 -0.6494 -0.6494 -0.5089 -0.5089 -0.0923 -0.0923 -0.0877 -0.0877 0.0171 0.0171 0.2669 0.2669 0.3043 0.3043 0.5109 0.5109 0.8792 0.8792 0.9307 0.9307 1.2487 1.2487 1.3930 1.3930 1.6028 1.6028 2.5550 2.5550 2.7059 2.7059 2.8263 2.8263 2.9946 2.9946 2.9988 2.9988 3.1194 3.1194 4.0516 4.0516 4.1756 4.1756 4.2814 4.2814 4.2896 4.2896 9.8747 9.8747 k = 0.5124 0.2562-0.4903 ( 6586 PWs) bands (ev): -11.9577 -11.9577 -11.7471 -11.7471 -11.4919 -11.4919 -11.4620 -11.4620 -11.3889 -11.3889 -11.2656 -11.2656 -1.9163 -1.9163 -1.4329 -1.4329 -1.1018 -1.1018 -0.9872 -0.9872 -0.9401 -0.9401 -0.6492 -0.6492 -0.5100 -0.5100 -0.1128 -0.1128 -0.0692 -0.0692 0.0170 0.0170 0.2660 0.2660 0.3077 0.3077 0.5120 0.5120 0.8792 0.8792 0.9301 0.9301 1.2481 1.2481 1.3930 1.3930 1.6023 1.6023 2.5551 2.5551 2.7062 2.7062 2.8256 2.8256 2.9934 2.9934 3.0008 3.0008 3.1194 3.1194 4.0518 4.0518 4.1757 4.1757 4.2784 4.2784 4.2921 4.2921 9.8725 9.8725 k = 0.5248 0.2624-0.4750 ( 6588 PWs) bands (ev): -11.9582 -11.9582 -11.7465 -11.7465 -11.4916 -11.4916 -11.4665 -11.4665 -11.3844 -11.3844 -11.2659 -11.2659 -1.9172 -1.9172 -1.4303 -1.4303 -1.1007 -1.1007 -0.9913 -0.9913 -0.9364 -0.9364 -0.6487 -0.6487 -0.5131 -0.5131 -0.1362 -0.1362 -0.0532 -0.0532 0.0178 0.0178 0.2644 0.2644 0.3168 0.3168 0.5152 0.5152 0.8790 0.8790 0.9285 0.9285 1.2463 1.2463 1.3927 1.3927 1.6011 1.6011 2.5554 2.5554 2.7070 2.7070 2.8233 2.8233 2.9916 2.9916 3.0047 3.0047 3.1195 3.1195 4.0520 4.0520 4.1762 4.1762 4.2730 4.2730 4.2961 4.2961 9.8662 9.8662 k = 0.5372 0.2686-0.4597 ( 6580 PWs) bands (ev): -11.9592 -11.9592 -11.7454 -11.7454 -11.4913 -11.4913 -11.4727 -11.4727 -11.3780 -11.3780 -11.2663 -11.2663 -1.9187 -1.9187 -1.4260 -1.4260 -1.0987 -1.0987 -0.9974 -0.9974 -0.9312 -0.9312 -0.6479 -0.6479 -0.5184 -0.5184 -0.1595 -0.1595 -0.0455 -0.0455 0.0228 0.0228 0.2638 0.2638 0.3296 0.3296 0.5204 0.5204 0.8787 0.8787 0.9258 0.9258 1.2434 1.2434 1.3923 1.3923 1.5990 1.5990 2.5559 2.5559 2.7084 2.7084 2.8197 2.8197 2.9902 2.9902 3.0096 3.0096 3.1198 3.1198 4.0525 4.0525 4.1770 4.1770 4.2670 4.2670 4.2998 4.2998 9.8562 9.8562 k = 0.5496 0.2748-0.4443 ( 6574 PWs) bands (ev): -11.9606 -11.9606 -11.7439 -11.7439 -11.4913 -11.4913 -11.4795 -11.4795 -11.3706 -11.3706 -11.2668 -11.2668 -1.9207 -1.9207 -1.4202 -1.4202 -1.0959 -1.0959 -1.0048 -1.0048 -0.9248 -0.9248 -0.6469 -0.6469 -0.5257 -0.5257 -0.1822 -0.1822 -0.0473 -0.0473 0.0326 0.0326 0.2656 0.2656 0.3449 0.3449 0.5274 0.5274 0.8782 0.8782 0.9221 0.9221 1.2396 1.2396 1.3917 1.3917 1.5962 1.5962 2.5565 2.5565 2.7103 2.7103 2.8151 2.8151 2.9889 2.9889 3.0150 3.0150 3.1201 3.1201 4.0531 4.0531 4.1779 4.1779 4.2609 4.2609 4.3029 4.3029 9.8430 9.8430 k = 0.5620 0.2810-0.4290 ( 6579 PWs) bands (ev): -11.9624 -11.9624 -11.7419 -11.7419 -11.4937 -11.4937 -11.4841 -11.4841 -11.3626 -11.3626 -11.2676 -11.2676 -1.9232 -1.9232 -1.4130 -1.4130 -1.0923 -1.0923 -1.0132 -1.0132 -0.9177 -0.9177 -0.6457 -0.6457 -0.5350 -0.5350 -0.2039 -0.2039 -0.0558 -0.0558 0.0443 0.0443 0.2710 0.2710 0.3617 0.3617 0.5360 0.5360 0.8774 0.8774 0.9175 0.9175 1.2352 1.2352 1.3908 1.3908 1.5927 1.5927 2.5574 2.5574 2.7127 2.7127 2.8098 2.8098 2.9878 2.9878 3.0208 3.0208 3.1204 3.1204 4.0540 4.0540 4.1790 4.1790 4.2548 4.2548 4.3053 4.3053 9.8273 9.8273 k = 0.5744 0.2872-0.4137 ( 6581 PWs) bands (ev): -11.9648 -11.9648 -11.7395 -11.7395 -11.5001 -11.5001 -11.4846 -11.4846 -11.3544 -11.3544 -11.2685 -11.2685 -1.9262 -1.9262 -1.4047 -1.4047 -1.0880 -1.0880 -1.0223 -1.0223 -0.9100 -0.9100 -0.6444 -0.6444 -0.5463 -0.5463 -0.2244 -0.2244 -0.0682 -0.0682 0.0545 0.0545 0.2805 0.2805 0.3792 0.3792 0.5459 0.5459 0.8763 0.8763 0.9121 0.9121 1.2304 1.2304 1.3897 1.3897 1.5886 1.5886 2.5585 2.5585 2.7155 2.7155 2.8041 2.8041 2.9867 2.9867 3.0267 3.0267 3.1209 3.1209 4.0551 4.0551 4.1800 4.1800 4.2489 4.2489 4.3069 4.3069 9.8101 9.8101 k = 0.5868 0.2934-0.3984 ( 6565 PWs) bands (ev): -11.9678 -11.9678 -11.7366 -11.7366 -11.5077 -11.5077 -11.4834 -11.4834 -11.3462 -11.3462 -11.2695 -11.2695 -1.9295 -1.9295 -1.3956 -1.3956 -1.0832 -1.0832 -1.0317 -1.0317 -0.9019 -0.9019 -0.6431 -0.6431 -0.5593 -0.5593 -0.2436 -0.2436 -0.0825 -0.0825 0.0617 0.0617 0.2946 0.2946 0.3968 0.3968 0.5571 0.5571 0.8747 0.8747 0.9061 0.9061 1.2254 1.2254 1.3883 1.3883 1.5841 1.5841 2.5598 2.5598 2.7187 2.7187 2.7983 2.7983 2.9857 2.9857 3.0324 3.0324 3.1216 3.1216 4.0566 4.0566 4.1808 4.1808 4.2435 4.2435 4.3078 4.3078 9.7920 9.7920 k = 0.5992 0.2996-0.3831 ( 6569 PWs) bands (ev): -11.9715 -11.9715 -11.7333 -11.7333 -11.5153 -11.5153 -11.4816 -11.4816 -11.3383 -11.3383 -11.2707 -11.2707 -1.9331 -1.9331 -1.3860 -1.3860 -1.0786 -1.0786 -1.0402 -1.0402 -0.8936 -0.8936 -0.6419 -0.6419 -0.5739 -0.5739 -0.2612 -0.2612 -0.0981 -0.0981 0.0656 0.0656 0.3130 0.3130 0.4140 0.4140 0.5692 0.5692 0.8725 0.8725 0.8997 0.8997 1.2204 1.2204 1.3868 1.3868 1.5792 1.5792 2.5613 2.5613 2.7221 2.7221 2.7925 2.7925 2.9846 2.9846 3.0377 3.0377 3.1223 3.1223 4.0583 4.0583 4.1813 4.1813 4.2387 4.2387 4.3079 4.3079 9.7738 9.7738 k = 0.6116 0.3058-0.3677 ( 6568 PWs) bands (ev): -11.9758 -11.9758 -11.7295 -11.7295 -11.5224 -11.5224 -11.4794 -11.4794 -11.3306 -11.3306 -11.2720 -11.2720 -1.9369 -1.9369 -1.3763 -1.3763 -1.0768 -1.0768 -1.0453 -1.0453 -0.8852 -0.8852 -0.6411 -0.6411 -0.5895 -0.5895 -0.2774 -0.2774 -0.1144 -0.1144 0.0667 0.0667 0.3350 0.3350 0.4301 0.4301 0.5823 0.5823 0.8695 0.8695 0.8934 0.8934 1.2157 1.2157 1.3852 1.3852 1.5741 1.5741 2.5631 2.5631 2.7259 2.7259 2.7870 2.7870 2.9835 2.9835 3.0424 3.0424 3.1231 3.1231 4.0603 4.0603 4.1812 4.1812 4.2347 4.2347 4.3074 4.3074 9.7563 9.7563 k = 0.6240 0.3120-0.3524 ( 6564 PWs) bands (ev): -11.9810 -11.9810 -11.7252 -11.7252 -11.5289 -11.5289 -11.4770 -11.4770 -11.3234 -11.3234 -11.2734 -11.2734 -1.9409 -1.9409 -1.3669 -1.3669 -1.0812 -1.0812 -1.0432 -1.0432 -0.8771 -0.8771 -0.6408 -0.6408 -0.6056 -0.6056 -0.2921 -0.2921 -0.1311 -0.1311 0.0655 0.0655 0.3596 0.3596 0.4451 0.4451 0.5961 0.5961 0.8654 0.8654 0.8877 0.8877 1.2112 1.2112 1.3838 1.3838 1.5687 1.5687 2.5651 2.5651 2.7298 2.7298 2.7817 2.7817 2.9824 2.9824 3.0463 3.0463 3.1240 3.1240 4.0627 4.0627 4.1805 4.1805 4.2315 4.2315 4.3065 4.3065 9.7400 9.7400 k = 0.6364 0.3182-0.3371 ( 6562 PWs) bands (ev): -11.9871 -11.9871 -11.7205 -11.7205 -11.5346 -11.5346 -11.4743 -11.4743 -11.3165 -11.3165 -11.2749 -11.2749 -1.9450 -1.9450 -1.3582 -1.3582 -1.0907 -1.0907 -1.0349 -1.0349 -0.8696 -0.8696 -0.6424 -0.6424 -0.6206 -0.6206 -0.3053 -0.3053 -0.1480 -0.1480 0.0628 0.0628 0.3858 0.3858 0.4589 0.4589 0.6106 0.6106 0.8602 0.8602 0.8830 0.8830 1.2071 1.2071 1.3828 1.3828 1.5633 1.5633 2.5674 2.5674 2.7338 2.7338 2.7769 2.7769 2.9811 2.9811 3.0494 3.0494 3.1249 3.1249 4.0656 4.0656 4.1792 4.1792 4.2291 4.2291 4.3052 4.3052 9.7256 9.7256 k = 0.6364 0.3182-0.3371 ( 6562 PWs) bands (ev): -11.9871 -11.9871 -11.7205 -11.7205 -11.5346 -11.5346 -11.4743 -11.4743 -11.3165 -11.3165 -11.2749 -11.2749 -1.9450 -1.9450 -1.3582 -1.3582 -1.0907 -1.0907 -1.0349 -1.0349 -0.8696 -0.8696 -0.6424 -0.6424 -0.6206 -0.6206 -0.3053 -0.3053 -0.1480 -0.1480 0.0628 0.0628 0.3858 0.3858 0.4589 0.4589 0.6106 0.6106 0.8602 0.8602 0.8830 0.8830 1.2071 1.2071 1.3828 1.3828 1.5633 1.5633 2.5674 2.5674 2.7338 2.7338 2.7769 2.7769 2.9811 2.9811 3.0494 3.0494 3.1249 3.1249 4.0656 4.0656 4.1792 4.1792 4.2291 4.2291 4.3052 4.3052 9.7256 9.7256 k = 0.6309 0.3155-0.3169 ( 6565 PWs) bands (ev): -11.9990 -11.9990 -11.7055 -11.7055 -11.5448 -11.5448 -11.4725 -11.4725 -11.3106 -11.3106 -11.2740 -11.2740 -1.9478 -1.9478 -1.3489 -1.3489 -1.0862 -1.0862 -1.0315 -1.0315 -0.8585 -0.8585 -0.6498 -0.6498 -0.6298 -0.6298 -0.3237 -0.3237 -0.1748 -0.1748 0.0778 0.0778 0.4091 0.4091 0.4730 0.4730 0.6398 0.6398 0.8382 0.8382 0.8589 0.8589 1.2043 1.2043 1.3776 1.3776 1.5531 1.5531 2.5730 2.5730 2.7379 2.7379 2.7774 2.7774 2.9806 2.9806 3.0511 3.0511 3.1234 3.1234 4.0652 4.0652 4.1781 4.1781 4.2241 4.2241 4.3056 4.3056 9.7364 9.7364 k = 0.6255 0.3127-0.2966 ( 6577 PWs) bands (ev): -12.0124 -12.0124 -11.6890 -11.6890 -11.5551 -11.5551 -11.4704 -11.4704 -11.3050 -11.3050 -11.2730 -11.2730 -1.9512 -1.9512 -1.3405 -1.3405 -1.0815 -1.0815 -1.0295 -1.0295 -0.8453 -0.8453 -0.6675 -0.6675 -0.6291 -0.6291 -0.3404 -0.3404 -0.2027 -0.2027 0.0914 0.0914 0.4226 0.4226 0.4993 0.4993 0.6703 0.6703 0.8142 0.8142 0.8344 0.8344 1.2015 1.2015 1.3726 1.3726 1.5425 1.5425 2.5791 2.5791 2.7424 2.7424 2.7782 2.7782 2.9801 2.9801 3.0520 3.0520 3.1212 3.1212 4.0656 4.0656 4.1773 4.1773 4.2180 4.2180 4.3066 4.3066 9.7477 9.7477 k = 0.6200 0.3100-0.2764 ( 6573 PWs) bands (ev): -12.0267 -12.0267 -11.6715 -11.6715 -11.5651 -11.5651 -11.4679 -11.4679 -11.2996 -11.2996 -11.2718 -11.2718 -1.9553 -1.9553 -1.3327 -1.3327 -1.0764 -1.0764 -1.0282 -1.0282 -0.8306 -0.8306 -0.6862 -0.6862 -0.6278 -0.6278 -0.3554 -0.3554 -0.2311 -0.2311 0.1037 0.1037 0.4272 0.4272 0.5359 0.5359 0.7006 0.7006 0.7884 0.7884 0.8111 0.8111 1.1989 1.1989 1.3675 1.3675 1.5318 1.5318 2.5856 2.5856 2.7472 2.7472 2.7790 2.7790 2.9796 2.9796 3.0523 3.0523 3.1183 3.1183 4.0667 4.0667 4.1769 4.1769 4.2111 4.2111 4.3083 4.3083 9.7587 9.7587 k = 0.6145 0.3073-0.2562 ( 6576 PWs) bands (ev): -12.0415 -12.0415 -11.6534 -11.6534 -11.5750 -11.5750 -11.4652 -11.4652 -11.2946 -11.2946 -11.2706 -11.2706 -1.9599 -1.9599 -1.3253 -1.3253 -1.0710 -1.0710 -1.0272 -1.0272 -0.8152 -0.8152 -0.7042 -0.7042 -0.6273 -0.6273 -0.3687 -0.3687 -0.2595 -0.2595 0.1148 0.1148 0.4269 0.4269 0.5761 0.5761 0.7275 0.7275 0.7619 0.7619 0.7930 0.7930 1.1967 1.1967 1.3621 1.3621 1.5214 1.5214 2.5924 2.5924 2.7521 2.7521 2.7800 2.7800 2.9790 2.9790 3.0518 3.0518 3.1146 3.1146 4.0684 4.0684 4.1771 4.1771 4.2034 4.2034 4.3106 4.3106 9.7687 9.7687 k = 0.6091 0.3046-0.2360 ( 6588 PWs) bands (ev): -12.0565 -12.0565 -11.6352 -11.6352 -11.5845 -11.5845 -11.4623 -11.4623 -11.2899 -11.2899 -11.2693 -11.2693 -1.9652 -1.9652 -1.3179 -1.3179 -1.0652 -1.0652 -1.0260 -1.0260 -0.8001 -0.8001 -0.7209 -0.7209 -0.6279 -0.6279 -0.3802 -0.3802 -0.2877 -0.2877 0.1250 0.1250 0.4239 0.4239 0.6120 0.6120 0.7296 0.7296 0.7492 0.7492 0.7921 0.7921 1.1950 1.1950 1.3563 1.3563 1.5117 1.5117 2.5993 2.5993 2.7566 2.7566 2.7812 2.7812 2.9783 2.9783 3.0505 3.0505 3.1102 3.1102 4.0707 4.0707 4.1778 4.1778 4.1953 4.1953 4.3133 4.3133 9.7769 9.7769 k = 0.6036 0.3018-0.2157 ( 6584 PWs) bands (ev): -12.0715 -12.0715 -11.6177 -11.6177 -11.5932 -11.5932 -11.4591 -11.4591 -11.2855 -11.2855 -11.2680 -11.2680 -1.9710 -1.9710 -1.3103 -1.3103 -1.0591 -1.0591 -1.0245 -1.0245 -0.7871 -0.7871 -0.7358 -0.7358 -0.6292 -0.6292 -0.3898 -0.3898 -0.3152 -0.3152 0.1343 0.1343 0.4189 0.4189 0.6300 0.6300 0.7043 0.7043 0.7604 0.7604 0.8133 0.8133 1.1940 1.1940 1.3500 1.3500 1.5030 1.5030 2.6061 2.6061 2.7607 2.7607 2.7826 2.7826 2.9775 2.9775 3.0487 3.0487 3.1052 3.1052 4.0734 4.0734 4.1789 4.1789 4.1876 4.1876 4.3163 4.3163 9.7830 9.7830 k = 0.5982 0.2991-0.1955 ( 6584 PWs) bands (ev): -12.0863 -12.0863 -11.6080 -11.6080 -11.5938 -11.5938 -11.4558 -11.4558 -11.2815 -11.2815 -11.2667 -11.2667 -1.9772 -1.9772 -1.3023 -1.3023 -1.0527 -1.0527 -1.0224 -1.0224 -0.7794 -0.7794 -0.7469 -0.7469 -0.6301 -0.6301 -0.3976 -0.3976 -0.3420 -0.3420 0.1430 0.1430 0.4120 0.4120 0.6219 0.6219 0.6781 0.6781 0.7911 0.7911 0.8422 0.8422 1.1938 1.1938 1.3432 1.3432 1.4959 1.4959 2.6126 2.6126 2.7640 2.7640 2.7844 2.7844 2.9765 2.9765 3.0463 3.0463 3.0995 3.0995 4.0762 4.0762 4.1759 4.1759 4.1851 4.1851 4.3196 4.3196 9.7864 9.7864 k = 0.5927 0.2964-0.1753 ( 6587 PWs) bands (ev): -12.1007 -12.1007 -11.6143 -11.6143 -11.5785 -11.5785 -11.4522 -11.4522 -11.2778 -11.2778 -11.2653 -11.2653 -1.9838 -1.9838 -1.2937 -1.2937 -1.0459 -1.0459 -1.0197 -1.0197 -0.7816 -0.7816 -0.7515 -0.7515 -0.6291 -0.6291 -0.4036 -0.4036 -0.3675 -0.3675 0.1510 0.1510 0.4033 0.4033 0.5986 0.5986 0.6519 0.6519 0.8323 0.8323 0.8751 0.8751 1.1945 1.1945 1.3358 1.3358 1.4905 1.4905 2.6187 2.6187 2.7663 2.7663 2.7867 2.7867 2.9752 2.9752 3.0434 3.0434 3.0930 3.0930 4.0791 4.0791 4.1680 4.1680 4.1889 4.1889 4.3230 4.3230 9.7871 9.7871 k = 0.5873 0.2936-0.1551 ( 6597 PWs) bands (ev): -12.1147 -12.1147 -11.6225 -11.6225 -11.5614 -11.5614 -11.4486 -11.4486 -11.2745 -11.2745 -11.2640 -11.2640 -1.9906 -1.9906 -1.2843 -1.2843 -1.0388 -1.0388 -1.0165 -1.0165 -0.7911 -0.7911 -0.7540 -0.7540 -0.6244 -0.6244 -0.4093 -0.4093 -0.3907 -0.3907 0.1583 0.1583 0.3928 0.3928 0.5696 0.5696 0.6259 0.6259 0.8695 0.8695 0.9165 0.9165 1.1962 1.1962 1.3282 1.3282 1.4873 1.4873 2.6242 2.6242 2.7678 2.7678 2.7892 2.7892 2.9736 2.9736 3.0401 3.0401 3.0860 3.0860 4.0817 4.0817 4.1595 4.1595 4.1950 4.1950 4.3264 4.3264 9.7850 9.7850 k = 0.5818 0.2909-0.1348 ( 6603 PWs) bands (ev): -12.1282 -12.1282 -11.6306 -11.6306 -11.5446 -11.5446 -11.4448 -11.4448 -11.2716 -11.2716 -11.2627 -11.2627 -1.9976 -1.9976 -1.2741 -1.2741 -1.0312 -1.0312 -1.0128 -1.0128 -0.8024 -0.8024 -0.7604 -0.7604 -0.6156 -0.6156 -0.4216 -0.4216 -0.4044 -0.4044 0.1649 0.1649 0.3803 0.3803 0.5388 0.5388 0.6006 0.6006 0.8974 0.8974 0.9671 0.9671 1.1989 1.1989 1.3206 1.3206 1.4864 1.4864 2.6290 2.6290 2.7687 2.7687 2.7917 2.7917 2.9717 2.9717 3.0367 3.0367 3.0784 3.0784 4.0839 4.0839 4.1512 4.1512 4.2029 4.2029 4.3299 4.3299 9.7804 9.7804 k = 0.5764 0.2882-0.1146 ( 6598 PWs) bands (ev): -12.1411 -12.1411 -11.6383 -11.6383 -11.5283 -11.5283 -11.4410 -11.4410 -11.2689 -11.2689 -11.2615 -11.2615 -2.0044 -2.0044 -1.2631 -1.2631 -1.0234 -1.0234 -1.0085 -1.0085 -0.8136 -0.8136 -0.7716 -0.7716 -0.6035 -0.6035 -0.4415 -0.4415 -0.4077 -0.4077 0.1708 0.1708 0.3660 0.3660 0.5078 0.5078 0.5762 0.5762 0.9191 0.9191 1.0214 1.0214 1.2028 1.2028 1.3134 1.3134 1.4878 1.4878 2.6330 2.6330 2.7692 2.7692 2.7937 2.7937 2.9693 2.9693 3.0332 3.0332 3.0704 3.0704 4.0856 4.0856 4.1433 4.1433 4.2125 4.2125 4.3333 4.3333 9.7736 9.7736 k = 0.5709 0.2855-0.0944 ( 6592 PWs) bands (ev): -12.1533 -12.1533 -11.6457 -11.6457 -11.5127 -11.5127 -11.4371 -11.4371 -11.2666 -11.2666 -11.2604 -11.2604 -2.0112 -2.0112 -1.2514 -1.2514 -1.0153 -1.0153 -1.0037 -1.0037 -0.8243 -0.8243 -0.7863 -0.7863 -0.5901 -0.5901 -0.4609 -0.4609 -0.4084 -0.4084 0.1757 0.1757 0.3499 0.3499 0.4774 0.4774 0.5533 0.5533 0.9364 0.9364 1.0757 1.0757 1.2083 1.2083 1.3069 1.3069 1.4915 1.4915 2.6360 2.6360 2.7694 2.7694 2.7951 2.7951 2.9667 2.9667 3.0298 3.0298 3.0619 3.0619 4.0868 4.0868 4.1357 4.1357 4.2238 4.2238 4.3366 4.3366 9.7649 9.7649 k = 0.5655 0.2827-0.0742 ( 6590 PWs) bands (ev): -12.1647 -12.1647 -11.6527 -11.6527 -11.4979 -11.4979 -11.4333 -11.4333 -11.2646 -11.2646 -11.2594 -11.2594 -2.0176 -2.0176 -1.2391 -1.2391 -1.0074 -1.0074 -0.9981 -0.9981 -0.8344 -0.8344 -0.8034 -0.8034 -0.5776 -0.5776 -0.4771 -0.4771 -0.4081 -0.4081 0.1794 0.1794 0.3324 0.3324 0.4479 0.4479 0.5320 0.5320 0.9500 0.9500 1.1268 1.1268 1.2162 1.2162 1.3021 1.3021 1.4975 1.4975 2.6381 2.6381 2.7696 2.7696 2.7957 2.7957 2.9638 2.9638 3.0265 3.0265 3.0532 3.0532 4.0875 4.0875 4.1285 4.1285 4.2364 4.2364 4.3398 4.3398 9.7549 9.7549 k = 0.5600 0.2800-0.0539 ( 6578 PWs) bands (ev): -12.1754 -12.1754 -11.6592 -11.6592 -11.4840 -11.4840 -11.4295 -11.4295 -11.2628 -11.2628 -11.2585 -11.2585 -2.0237 -2.0237 -1.2265 -1.2265 -1.0002 -1.0002 -0.9912 -0.9912 -0.8439 -0.8439 -0.8216 -0.8216 -0.5697 -0.5697 -0.4875 -0.4875 -0.4073 -0.4073 0.1817 0.1817 0.3143 0.3143 0.4197 0.4197 0.5125 0.5125 0.9601 0.9601 1.1693 1.1693 1.2295 1.2295 1.3007 1.3007 1.5054 1.5054 2.6394 2.6394 2.7697 2.7697 2.7954 2.7954 2.9607 2.9607 3.0231 3.0231 3.0446 3.0446 4.0878 4.0878 4.1218 4.1218 4.2500 4.2500 4.3427 4.3427 9.7440 9.7440 k = 0.5545 0.2773-0.0337 ( 6588 PWs) bands (ev): -12.1853 -12.1853 -11.6652 -11.6652 -11.4710 -11.4710 -11.4259 -11.4259 -11.2613 -11.2613 -11.2577 -11.2577 -2.0293 -2.0293 -1.2137 -1.2137 -0.9944 -0.9944 -0.9827 -0.9827 -0.8533 -0.8533 -0.8393 -0.8393 -0.5701 -0.5701 -0.4886 -0.4886 -0.4062 -0.4062 0.1820 0.1820 0.2967 0.2967 0.3929 0.3929 0.4949 0.4949 0.9671 0.9671 1.1957 1.1957 1.2488 1.2488 1.3085 1.3085 1.5150 1.5150 2.6398 2.6398 2.7696 2.7696 2.7941 2.7941 2.9577 2.9577 3.0193 3.0193 3.0366 3.0366 4.0877 4.0877 4.1156 4.1156 4.2641 4.2641 4.3455 4.3455 9.7324 9.7324 k = 0.5491 0.2746-0.0135 ( 6586 PWs) bands (ev): -12.1944 -12.1944 -11.6707 -11.6707 -11.4590 -11.4590 -11.4223 -11.4223 -11.2601 -11.2601 -11.2571 -11.2571 -2.0343 -2.0343 -1.2010 -1.2010 -0.9896 -0.9896 -0.9730 -0.9730 -0.8654 -0.8654 -0.8533 -0.8533 -0.5787 -0.5787 -0.4811 -0.4811 -0.4050 -0.4050 0.1798 0.1798 0.2808 0.2808 0.3677 0.3677 0.4790 0.4790 0.9715 0.9715 1.2097 1.2097 1.2610 1.2610 1.3344 1.3344 1.5259 1.5259 2.6396 2.6396 2.7694 2.7694 2.7919 2.7919 2.9549 2.9549 3.0144 3.0144 3.0301 3.0301 4.0874 4.0874 4.1099 4.1099 4.2785 4.2785 4.3481 4.3481 9.7208 9.7208 k = 0.5436 0.2718 0.0068 ( 6586 PWs) bands (ev): -12.2026 -12.2026 -11.6756 -11.6756 -11.4481 -11.4481 -11.4190 -11.4190 -11.2590 -11.2590 -11.2566 -11.2566 -2.0388 -2.0388 -1.1888 -1.1888 -0.9853 -0.9853 -0.9627 -0.9627 -0.8811 -0.8811 -0.8616 -0.8616 -0.5916 -0.5916 -0.4692 -0.4692 -0.4038 -0.4038 0.1746 0.1746 0.2679 0.2679 0.3441 0.3441 0.4648 0.4648 0.9736 0.9736 1.2189 1.2189 1.2638 1.2638 1.3717 1.3717 1.5379 1.5379 2.6389 2.6389 2.7689 2.7689 2.7889 2.7889 2.9524 2.9524 3.0077 3.0077 3.0258 3.0258 4.0870 4.0870 4.1049 4.1049 4.2928 4.2928 4.3504 4.3504 9.7093 9.7093 k = 0.5382 0.2691 0.0270 ( 6576 PWs) bands (ev): -12.2098 -12.2098 -11.6801 -11.6801 -11.4383 -11.4383 -11.4159 -11.4159 -11.2581 -11.2581 -11.2563 -11.2563 -2.0428 -2.0428 -1.1772 -1.1772 -0.9817 -0.9817 -0.9525 -0.9525 -0.8971 -0.8971 -0.8672 -0.8672 -0.6062 -0.6062 -0.4559 -0.4559 -0.4026 -0.4026 0.1665 0.1665 0.2585 0.2585 0.3224 0.3224 0.4523 0.4523 0.9741 0.9741 1.2263 1.2263 1.2637 1.2637 1.4101 1.4101 1.5506 1.5506 2.6380 2.6380 2.7681 2.7681 2.7853 2.7853 2.9505 2.9505 3.0001 3.0001 3.0231 3.0231 4.0865 4.0865 4.1004 4.1004 4.3065 4.3065 4.3525 4.3525 9.6983 9.6983 k = 0.5327 0.2664 0.0472 ( 6580 PWs) bands (ev): -12.2162 -12.2162 -11.6839 -11.6839 -11.4296 -11.4296 -11.4131 -11.4131 -11.2575 -11.2575 -11.2560 -11.2560 -2.0461 -2.0461 -1.1665 -1.1665 -0.9788 -0.9788 -0.9428 -0.9428 -0.9113 -0.9113 -0.8710 -0.8710 -0.6210 -0.6210 -0.4428 -0.4428 -0.4015 -0.4015 0.1564 0.1564 0.2522 0.2522 0.3029 0.3029 0.4414 0.4414 0.9734 0.9734 1.2327 1.2327 1.2629 1.2629 1.4454 1.4454 1.5638 1.5638 2.6369 2.6369 2.7670 2.7670 2.7814 2.7814 2.9491 2.9491 2.9923 2.9923 3.0214 3.0214 4.0858 4.0858 4.0966 4.0966 4.3192 4.3192 4.3543 4.3543 9.6882 9.6882 k = 0.5273 0.2636 0.0674 ( 6580 PWs) bands (ev): -12.2216 -12.2216 -11.6872 -11.6872 -11.4223 -11.4223 -11.4106 -11.4106 -11.2569 -11.2569 -11.2559 -11.2559 -2.0489 -2.0489 -1.1571 -1.1571 -0.9767 -0.9767 -0.9356 -0.9356 -0.9218 -0.9218 -0.8732 -0.8732 -0.6353 -0.6353 -0.4308 -0.4308 -0.4006 -0.4006 0.1455 0.1455 0.2483 0.2483 0.2858 0.2858 0.4320 0.4320 0.9719 0.9719 1.2380 1.2380 1.2622 1.2622 1.4756 1.4756 1.5772 1.5772 2.6358 2.6358 2.7655 2.7655 2.7774 2.7774 2.9483 2.9483 2.9847 2.9847 3.0202 3.0202 4.0851 4.0851 4.0934 4.0934 4.3306 4.3306 4.3559 4.3559 9.6791 9.6791 k = 0.5218 0.2609 0.0877 ( 6574 PWs) bands (ev): -12.2260 -12.2260 -11.6899 -11.6899 -11.4162 -11.4162 -11.4084 -11.4084 -11.2566 -11.2566 -11.2557 -11.2557 -2.0511 -2.0511 -1.1492 -1.1492 -0.9758 -0.9758 -0.9376 -0.9376 -0.9220 -0.9220 -0.8735 -0.8735 -0.6484 -0.6484 -0.4204 -0.4204 -0.3997 -0.3997 0.1353 0.1353 0.2457 0.2457 0.2715 0.2715 0.4243 0.4243 0.9702 0.9702 1.2422 1.2422 1.2620 1.2620 1.4998 1.4998 1.5906 1.5906 2.6348 2.6348 2.7638 2.7638 2.7738 2.7738 2.9483 2.9483 2.9778 2.9778 3.0194 3.0194 4.0843 4.0843 4.0910 4.0910 4.3403 4.3403 4.3573 4.3573 9.6713 9.6713 k = 0.5164 0.2582 0.1079 ( 6566 PWs) bands (ev): -12.2295 -12.2295 -11.6920 -11.6920 -11.4116 -11.4116 -11.4065 -11.4065 -11.2564 -11.2564 -11.2556 -11.2556 -2.0528 -2.0528 -1.1428 -1.1428 -0.9760 -0.9760 -0.9432 -0.9432 -0.9176 -0.9176 -0.8721 -0.8721 -0.6597 -0.6597 -0.4123 -0.4123 -0.3987 -0.3987 0.1267 0.1267 0.2437 0.2437 0.2604 0.2604 0.4183 0.4183 0.9685 0.9685 1.2451 1.2451 1.2623 1.2623 1.5178 1.5178 1.6030 1.6030 2.6340 2.6340 2.7619 2.7619 2.7709 2.7709 2.9489 2.9489 2.9717 2.9717 3.0188 3.0188 4.0835 4.0835 4.0893 4.0893 4.3481 4.3481 4.3585 4.3585 9.6651 9.6651 k = 0.5109 0.2555 0.1281 ( 6555 PWs) bands (ev): -12.2320 -12.2320 -11.6935 -11.6935 -11.4084 -11.4084 -11.4050 -11.4050 -11.2562 -11.2562 -11.2555 -11.2555 -2.0540 -2.0540 -1.1382 -1.1382 -0.9772 -0.9772 -0.9468 -0.9468 -0.9145 -0.9145 -0.8697 -0.8697 -0.6686 -0.6686 -0.4069 -0.4069 -0.3974 -0.3974 0.1201 0.1201 0.2416 0.2416 0.2532 0.2532 0.4139 0.4139 0.9671 0.9671 1.2469 1.2469 1.2629 1.2629 1.5299 1.5299 1.6131 1.6131 2.6335 2.6335 2.7602 2.7602 2.7687 2.7687 2.9501 2.9501 2.9665 2.9665 3.0184 3.0184 4.0828 4.0828 4.0882 4.0882 4.3534 4.3534 4.3597 4.3597 9.6604 9.6604 k = 0.5055 0.2527 0.1483 ( 6550 PWs) bands (ev): -12.2335 -12.2335 -11.6944 -11.6944 -11.4068 -11.4068 -11.4038 -11.4038 -11.2562 -11.2562 -11.2555 -11.2555 -2.0547 -2.0547 -1.1354 -1.1354 -0.9784 -0.9784 -0.9486 -0.9486 -0.9129 -0.9129 -0.8674 -0.8674 -0.6744 -0.6744 -0.4042 -0.4042 -0.3960 -0.3960 0.1161 0.1161 0.2395 0.2395 0.2496 0.2496 0.4113 0.4113 0.9662 0.9662 1.2478 1.2478 1.2635 1.2635 1.5368 1.5368 1.6198 1.6198 2.6332 2.6332 2.7590 2.7590 2.7675 2.7675 2.9516 2.9516 2.9626 2.9626 3.0182 3.0182 4.0823 4.0823 4.0877 4.0877 4.3561 4.3561 4.3610 4.3610 9.6576 9.6576 k = 0.5000 0.2500 0.1686 ( 6552 PWs) bands (ev): -12.2340 -12.2340 -11.6947 -11.6947 -11.4063 -11.4063 -11.4034 -11.4034 -11.2562 -11.2562 -11.2555 -11.2555 -2.0549 -2.0549 -1.1345 -1.1345 -0.9790 -0.9790 -0.9491 -0.9491 -0.9125 -0.9125 -0.8665 -0.8665 -0.6764 -0.6764 -0.4035 -0.4035 -0.3954 -0.3954 0.1147 0.1147 0.2386 0.2386 0.2487 0.2487 0.4104 0.4104 0.9659 0.9659 1.2481 1.2481 1.2637 1.2637 1.5391 1.5391 1.6221 1.6221 2.6331 2.6331 2.7585 2.7585 2.7670 2.7670 2.9525 2.9525 2.9609 2.9609 3.0181 3.0181 4.0821 4.0821 4.0875 4.0875 4.3568 4.3568 4.3617 4.3617 9.6567 9.6567 k = 0.5000-0.3750-0.2528 ( 6552 PWs) bands (ev): -12.0195 -12.0195 -11.7896 -11.7896 -11.4292 -11.4292 -11.3895 -11.3895 -11.3381 -11.3381 -11.3279 -11.3279 -1.9939 -1.9939 -1.4839 -1.4839 -1.3333 -1.3333 -0.9248 -0.9248 -0.8667 -0.8667 -0.6241 -0.6241 -0.5939 -0.5939 -0.2371 -0.2371 -0.1395 -0.1395 -0.0518 -0.0518 0.0953 0.0953 0.4480 0.4480 0.8718 0.8718 1.0226 1.0226 1.0612 1.0612 1.3342 1.3342 1.4479 1.4479 1.6128 1.6128 2.5409 2.5409 2.6869 2.6869 2.8089 2.8089 2.9694 2.9694 2.9718 2.9718 3.1503 3.1503 4.1354 4.1354 4.1944 4.1944 4.2431 4.2431 4.2873 4.2873 9.6463 9.6463 k = 0.5144-0.3618-0.2439 ( 6568 PWs) bands (ev): -12.0193 -12.0193 -11.7894 -11.7894 -11.4295 -11.4295 -11.3910 -11.3910 -11.3371 -11.3371 -11.3276 -11.3276 -1.9937 -1.9937 -1.4831 -1.4831 -1.3324 -1.3324 -0.9255 -0.9255 -0.8656 -0.8656 -0.6295 -0.6295 -0.5898 -0.5898 -0.2371 -0.2371 -0.1395 -0.1395 -0.0523 -0.0523 0.0972 0.0972 0.4488 0.4488 0.8694 0.8694 1.0217 1.0217 1.0622 1.0622 1.3328 1.3328 1.4476 1.4476 1.6125 1.6125 2.5410 2.5410 2.6873 2.6873 2.8082 2.8082 2.9687 2.9687 2.9734 2.9734 3.1502 3.1502 4.1353 4.1353 4.1940 4.1940 4.2436 4.2436 4.2869 4.2869 9.6446 9.6446 k = 0.5287-0.3487-0.2351 ( 6567 PWs) bands (ev): -12.0186 -12.0186 -11.7887 -11.7887 -11.4305 -11.4305 -11.3950 -11.3950 -11.3347 -11.3347 -11.3267 -11.3267 -1.9930 -1.9930 -1.4807 -1.4807 -1.3299 -1.3299 -0.9277 -0.9277 -0.8626 -0.8626 -0.6413 -0.6413 -0.5819 -0.5819 -0.2372 -0.2372 -0.1392 -0.1392 -0.0538 -0.0538 0.1026 0.1026 0.4510 0.4510 0.8625 0.8625 1.0191 1.0191 1.0649 1.0649 1.3290 1.3290 1.4466 1.4466 1.6117 1.6117 2.5413 2.5413 2.6885 2.6885 2.8061 2.8061 2.9681 2.9681 2.9766 2.9766 3.1499 3.1499 4.1350 4.1350 4.1929 4.1929 4.2448 4.2448 4.2859 4.2859 9.6395 9.6395 k = 0.5431-0.3355-0.2262 ( 6565 PWs) bands (ev): -12.0175 -12.0175 -11.7876 -11.7876 -11.4321 -11.4321 -11.4010 -11.4010 -11.3313 -11.3313 -11.3252 -11.3252 -1.9920 -1.9920 -1.4768 -1.4768 -1.3257 -1.3257 -0.9309 -0.9309 -0.8579 -0.8579 -0.6556 -0.6556 -0.5740 -0.5740 -0.2376 -0.2376 -0.1384 -0.1384 -0.0565 -0.0565 0.1115 0.1115 0.4548 0.4548 0.8515 0.8515 1.0151 1.0151 1.0686 1.0686 1.3225 1.3225 1.4450 1.4450 1.6103 1.6103 2.5417 2.5417 2.6904 2.6904 2.8029 2.8029 2.9678 2.9678 2.9810 2.9810 3.1496 3.1496 4.1346 4.1346 4.1910 4.1910 4.2469 4.2469 4.2841 4.2841 9.6320 9.6320 k = 0.5574-0.3224-0.2173 ( 6557 PWs) bands (ev): -12.0159 -12.0159 -11.7860 -11.7860 -11.4342 -11.4342 -11.4084 -11.4084 -11.3275 -11.3275 -11.3232 -11.3232 -1.9905 -1.9905 -1.4714 -1.4714 -1.3199 -1.3199 -0.9350 -0.9350 -0.8519 -0.8519 -0.6710 -0.6710 -0.5670 -0.5670 -0.2386 -0.2386 -0.1365 -0.1365 -0.0602 -0.0602 0.1236 0.1236 0.4598 0.4598 0.8368 0.8368 1.0100 1.0100 1.0726 1.0726 1.3138 1.3138 1.4429 1.4429 1.6085 1.6085 2.5424 2.5424 2.6930 2.6930 2.7987 2.7987 2.9678 2.9678 2.9863 2.9863 3.1490 3.1490 4.1341 4.1341 4.1885 4.1885 4.2497 4.2497 4.2818 4.2818 9.6228 9.6228 k = 0.5718-0.3092-0.2085 ( 6559 PWs) bands (ev): -12.0140 -12.0140 -11.7840 -11.7840 -11.4369 -11.4369 -11.4166 -11.4166 -11.3236 -11.3236 -11.3208 -11.3208 -1.9886 -1.9886 -1.4647 -1.4647 -1.3124 -1.3124 -0.9396 -0.9396 -0.8450 -0.8450 -0.6871 -0.6871 -0.5614 -0.5614 -0.2404 -0.2404 -0.1330 -0.1330 -0.0649 -0.0649 0.1386 0.1386 0.4659 0.4659 0.8190 0.8190 1.0038 1.0038 1.0762 1.0762 1.3028 1.3028 1.4403 1.4403 1.6063 1.6063 2.5432 2.5432 2.6963 2.6963 2.7938 2.7938 2.9681 2.9681 2.9922 2.9922 3.1483 3.1483 4.1333 4.1333 4.1853 4.1853 4.2531 4.2531 4.2789 4.2789 9.6133 9.6133 k = 0.5861-0.2960-0.1996 ( 6563 PWs) bands (ev): -12.0116 -12.0116 -11.7816 -11.7816 -11.4402 -11.4402 -11.4251 -11.4251 -11.3197 -11.3197 -11.3183 -11.3183 -1.9864 -1.9864 -1.4567 -1.4567 -1.3034 -1.3034 -0.9447 -0.9447 -0.8375 -0.8375 -0.7031 -0.7031 -0.5572 -0.5572 -0.2434 -0.2434 -0.1278 -0.1278 -0.0703 -0.0703 0.1561 0.1561 0.4730 0.4730 0.7986 0.7986 0.9968 0.9968 1.0788 1.0788 1.2901 1.2901 1.4372 1.4372 1.6038 1.6038 2.5442 2.5442 2.7001 2.7001 2.7885 2.7885 2.9685 2.9685 2.9987 2.9987 3.1474 3.1474 4.1323 4.1323 4.1817 4.1817 4.2569 4.2569 4.2757 4.2757 9.6043 9.6043 k = 0.6005-0.2829-0.1907 ( 6561 PWs) bands (ev): -12.0090 -12.0090 -11.7787 -11.7787 -11.4446 -11.4446 -11.4333 -11.4333 -11.3161 -11.3161 -11.3157 -11.3157 -1.9838 -1.9838 -1.4477 -1.4477 -1.2928 -1.2928 -0.9500 -0.9500 -0.8299 -0.8299 -0.7184 -0.7184 -0.5546 -0.5546 -0.2473 -0.2473 -0.1212 -0.1212 -0.0759 -0.0759 0.1756 0.1756 0.4809 0.4809 0.7759 0.7759 0.9888 0.9888 1.0797 1.0797 1.2761 1.2761 1.4338 1.4338 1.6010 1.6010 2.5454 2.5454 2.7045 2.7045 2.7829 2.7829 2.9691 2.9691 3.0055 3.0055 3.1464 3.1464 4.1308 4.1308 4.1780 4.1780 4.2610 4.2610 4.2722 4.2722 9.5968 9.5968 k = 0.6148-0.2697-0.1818 ( 6559 PWs) bands (ev): -12.0062 -12.0062 -11.7755 -11.7755 -11.4509 -11.4509 -11.4400 -11.4400 -11.3136 -11.3136 -11.3121 -11.3121 -1.9810 -1.9810 -1.4379 -1.4379 -1.2808 -1.2808 -0.9556 -0.9556 -0.8230 -0.8230 -0.7320 -0.7320 -0.5534 -0.5534 -0.2521 -0.2521 -0.1140 -0.1140 -0.0806 -0.0806 0.1968 0.1968 0.4893 0.4893 0.7515 0.7515 0.9801 0.9801 1.0783 1.0783 1.2616 1.2616 1.4300 1.4300 1.5980 1.5980 2.5468 2.5468 2.7093 2.7093 2.7773 2.7773 2.9698 2.9698 3.0123 3.0123 3.1452 3.1452 4.1287 4.1287 4.1745 4.1745 4.2646 4.2646 4.2692 4.2692 9.5914 9.5914 k = 0.6292-0.2566-0.1730 ( 6579 PWs) bands (ev): -12.0031 -12.0031 -11.7719 -11.7719 -11.4594 -11.4594 -11.4449 -11.4449 -11.3116 -11.3116 -11.3084 -11.3084 -1.9779 -1.9779 -1.4275 -1.4275 -1.2674 -1.2674 -0.9613 -0.9613 -0.8185 -0.8185 -0.7421 -0.7421 -0.5538 -0.5538 -0.2575 -0.2575 -0.1087 -0.1087 -0.0819 -0.0819 0.2191 0.2191 0.4980 0.4980 0.7257 0.7257 0.9707 0.9707 1.0738 1.0738 1.2475 1.2475 1.4261 1.4261 1.5949 1.5949 2.5482 2.5482 2.7145 2.7145 2.7718 2.7718 2.9706 2.9706 3.0188 3.0188 3.1438 3.1438 4.1256 4.1256 4.1716 4.1716 4.2631 4.2631 4.2712 4.2712 9.5886 9.5886 k = 0.6435-0.2434-0.1641 ( 6575 PWs) bands (ev): -12.0000 -12.0000 -11.7680 -11.7680 -11.4688 -11.4688 -11.4489 -11.4489 -11.3101 -11.3101 -11.3046 -11.3046 -1.9747 -1.9747 -1.4168 -1.4168 -1.2527 -1.2527 -0.9673 -0.9673 -0.8182 -0.8182 -0.7465 -0.7465 -0.5555 -0.5555 -0.2634 -0.2634 -0.1088 -0.1088 -0.0765 -0.0765 0.2422 0.2422 0.5069 0.5069 0.6990 0.6990 0.9607 0.9607 1.0655 1.0655 1.2347 1.2347 1.4219 1.4219 1.5917 1.5917 2.5499 2.5499 2.7199 2.7199 2.7665 2.7665 2.9714 2.9714 3.0251 3.0251 3.1423 3.1423 4.1213 4.1213 4.1697 4.1697 4.2592 4.2592 4.2755 4.2755 9.5889 9.5889 k = 0.6579-0.2302-0.1552 ( 6563 PWs) bands (ev): -11.9969 -11.9969 -11.7638 -11.7638 -11.4784 -11.4784 -11.4525 -11.4525 -11.3090 -11.3090 -11.3009 -11.3009 -1.9712 -1.9712 -1.4061 -1.4061 -1.2368 -1.2368 -0.9733 -0.9733 -0.8230 -0.8230 -0.7441 -0.7441 -0.5587 -0.5587 -0.2694 -0.2694 -0.1128 -0.1128 -0.0657 -0.0657 0.2657 0.2657 0.5154 0.5154 0.6719 0.6719 0.9503 0.9503 1.0531 1.0531 1.2241 1.2241 1.4177 1.4177 1.5884 1.5884 2.5516 2.5516 2.7256 2.7256 2.7615 2.7615 2.9724 2.9724 3.0310 3.0310 3.1407 3.1407 4.1160 4.1160 4.1689 4.1689 4.2551 4.2551 4.2799 4.2799 9.5924 9.5924 k = 0.6722-0.2171-0.1464 ( 6565 PWs) bands (ev): -11.9938 -11.9938 -11.7593 -11.7593 -11.4879 -11.4879 -11.4559 -11.4559 -11.3084 -11.3084 -11.2972 -11.2972 -1.9677 -1.9677 -1.3958 -1.3958 -1.2199 -1.2199 -0.9796 -0.9796 -0.8313 -0.8313 -0.7364 -0.7364 -0.5634 -0.5634 -0.2753 -0.2753 -0.1179 -0.1179 -0.0525 -0.0525 0.2891 0.2891 0.5231 0.5231 0.6452 0.6452 0.9394 0.9394 1.0364 1.0364 1.2160 1.2160 1.4133 1.4133 1.5850 1.5850 2.5535 2.5535 2.7313 2.7313 2.7571 2.7571 2.9734 2.9734 3.0362 3.0362 3.1389 3.1389 4.1097 4.1097 4.1690 4.1690 4.2510 4.2510 4.2842 4.2842 9.5992 9.5992 k = 0.6866-0.2039-0.1375 ( 6566 PWs) bands (ev): -11.9910 -11.9910 -11.7545 -11.7545 -11.4971 -11.4971 -11.4591 -11.4591 -11.3083 -11.3083 -11.2936 -11.2936 -1.9642 -1.9642 -1.3861 -1.3861 -1.2021 -1.2021 -0.9862 -0.9862 -0.8407 -0.8407 -0.7254 -0.7254 -0.5694 -0.5694 -0.2811 -0.2811 -0.1232 -0.1232 -0.0378 -0.0378 0.3119 0.3119 0.5286 0.5286 0.6205 0.6205 0.9283 0.9283 1.0163 1.0163 1.2103 1.2103 1.4088 1.4088 1.5815 1.5815 2.5553 2.5553 2.7366 2.7366 2.7536 2.7536 2.9744 2.9744 3.0407 3.0407 3.1370 3.1370 4.1028 4.1028 4.1699 4.1699 4.2470 4.2470 4.2882 4.2882 9.6093 9.6093 k = 0.7010-0.1908-0.1286 ( 6567 PWs) bands (ev): -11.9886 -11.9886 -11.7495 -11.7495 -11.5056 -11.5056 -11.4621 -11.4621 -11.3087 -11.3087 -11.2901 -11.2901 -1.9606 -1.9606 -1.3775 -1.3775 -1.1837 -1.1837 -0.9931 -0.9931 -0.8498 -0.8498 -0.7123 -0.7123 -0.5767 -0.5767 -0.2865 -0.2865 -0.1283 -0.1283 -0.0222 -0.0222 0.3336 0.3336 0.5292 0.5292 0.6010 0.6010 0.9171 0.9171 0.9936 0.9936 1.2067 1.2067 1.4043 1.4043 1.5781 1.5781 2.5573 2.5573 2.7405 2.7405 2.7520 2.7520 2.9755 2.9755 3.0444 3.0444 3.1351 3.1351 4.0957 4.0957 4.1713 4.1713 4.2431 4.2431 4.2920 4.2920 9.6226 9.6226 k = 0.7153-0.1776-0.1197 ( 6573 PWs) bands (ev): -11.9867 -11.9867 -11.7442 -11.7442 -11.5134 -11.5134 -11.4650 -11.4650 -11.3095 -11.3095 -11.2867 -11.2867 -1.9571 -1.9571 -1.3701 -1.3701 -1.1648 -1.1648 -1.0005 -1.0005 -0.8576 -0.8576 -0.6981 -0.6981 -0.5853 -0.5853 -0.2914 -0.2914 -0.1331 -0.1331 -0.0059 -0.0059 0.3534 0.3534 0.5208 0.5208 0.5912 0.5912 0.9058 0.9058 0.9695 0.9695 1.2047 1.2047 1.3998 1.3998 1.5748 1.5748 2.5593 2.5593 2.7409 2.7409 2.7544 2.7544 2.9766 2.9766 3.0473 3.0473 3.1331 3.1331 4.0886 4.0886 4.1730 4.1730 4.2395 4.2395 4.2953 4.2953 9.6387 9.6387 k = 0.7297-0.1645-0.1109 ( 6567 PWs) bands (ev): -11.9855 -11.9855 -11.7386 -11.7386 -11.5204 -11.5204 -11.4676 -11.4676 -11.3107 -11.3107 -11.2835 -11.2835 -1.9538 -1.9538 -1.3644 -1.3644 -1.1456 -1.1456 -1.0085 -1.0085 -0.8635 -0.8635 -0.6831 -0.6831 -0.5948 -0.5948 -0.2958 -0.2958 -0.1374 -0.1374 0.0109 0.0109 0.3704 0.3704 0.5042 0.5042 0.5911 0.5911 0.8945 0.8945 0.9452 0.9452 1.2039 1.2039 1.3954 1.3954 1.5716 1.5716 2.5613 2.5613 2.7392 2.7392 2.7594 2.7594 2.9778 2.9778 3.0492 3.0492 3.1311 3.1311 4.0818 4.0818 4.1749 4.1749 4.2362 4.2362 4.2984 4.2984 9.6575 9.6575 k = 0.7440-0.1513-0.1020 ( 6572 PWs) bands (ev): -11.9850 -11.9850 -11.7329 -11.7329 -11.5263 -11.5263 -11.4701 -11.4701 -11.3123 -11.3123 -11.2805 -11.2805 -1.9506 -1.9506 -1.3604 -1.3604 -1.1265 -1.1265 -1.0170 -1.0170 -0.8673 -0.8673 -0.6677 -0.6677 -0.6050 -0.6050 -0.2995 -0.2995 -0.1413 -0.1413 0.0280 0.0280 0.3830 0.3830 0.4851 0.4851 0.5960 0.5960 0.8832 0.8832 0.9220 0.9220 1.2042 1.2042 1.3910 1.3910 1.5686 1.5686 2.5633 2.5633 2.7372 2.7372 2.7651 2.7651 2.9789 2.9789 3.0502 3.0502 3.1290 3.1290 4.0756 4.0756 4.1766 4.1766 4.2333 4.2333 4.3010 4.3010 9.6786 9.6786 k = 0.7584-0.1381-0.0931 ( 6568 PWs) bands (ev): -11.9855 -11.9855 -11.7268 -11.7268 -11.5310 -11.5310 -11.4723 -11.4723 -11.3143 -11.3143 -11.2776 -11.2776 -1.9476 -1.9476 -1.3583 -1.3583 -1.1080 -1.1080 -1.0260 -1.0260 -0.8692 -0.8692 -0.6528 -0.6528 -0.6150 -0.6150 -0.3027 -0.3027 -0.1448 -0.1448 0.0454 0.0454 0.3890 0.3890 0.4689 0.4689 0.6030 0.6030 0.8717 0.8717 0.9009 0.9009 1.2052 1.2052 1.3867 1.3867 1.5658 1.5658 2.5653 2.5653 2.7353 2.7353 2.7710 2.7710 2.9800 2.9800 3.0503 3.0503 3.1270 3.1270 4.0701 4.0701 4.1781 4.1781 4.2309 4.2309 4.3033 4.3033 9.7014 9.7014 k = 0.7727-0.1250-0.0843 ( 6562 PWs) bands (ev): -11.9871 -11.9871 -11.7205 -11.7205 -11.5346 -11.5346 -11.4743 -11.4743 -11.3165 -11.3165 -11.2749 -11.2749 -1.9450 -1.9450 -1.3582 -1.3582 -1.0907 -1.0907 -1.0349 -1.0349 -0.8695 -0.8695 -0.6424 -0.6424 -0.6206 -0.6206 -0.3054 -0.3054 -0.1480 -0.1480 0.0628 0.0628 0.3858 0.3858 0.4589 0.4589 0.6106 0.6106 0.8602 0.8602 0.8830 0.8830 1.2071 1.2071 1.3828 1.3828 1.5633 1.5633 2.5673 2.5673 2.7338 2.7338 2.7769 2.7769 2.9811 2.9811 3.0494 3.0494 3.1249 3.1249 4.0656 4.0656 4.1792 4.1792 4.2291 4.2291 4.3052 4.3052 9.7256 9.7256 Writing output data file FeCl3.save init_run : 0.35s CPU 0.58s WALL ( 1 calls) electrons : 276.88s CPU 280.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 276.87s CPU 280.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.12s CPU 0.15s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.12s WALL ( 230 calls) cegterg : 253.50s CPU 255.74s WALL ( 418 calls) Called by sum_band: Called by *egterg: h_psi : 158.39s CPU 160.03s WALL ( 7373 calls) s_psi : 16.21s CPU 16.20s WALL ( 7373 calls) g_psi : 0.34s CPU 0.34s WALL ( 6725 calls) cdiaghg : 69.80s CPU 70.75s WALL ( 6955 calls) cegterg:over : 10.15s CPU 10.25s WALL ( 6725 calls) cegterg:upda : 9.61s CPU 9.53s WALL ( 6725 calls) cegterg:last : 4.03s CPU 4.07s WALL ( 878 calls) cdiaghg:chol : 4.01s CPU 4.07s WALL ( 6955 calls) cdiaghg:inve : 2.87s CPU 2.80s WALL ( 6955 calls) cdiaghg:para : 4.46s CPU 4.57s WALL ( 13910 calls) Called by h_psi: h_psi:vloc : 131.35s CPU 132.88s WALL ( 7373 calls) h_psi:vnl : 26.65s CPU 26.77s WALL ( 7373 calls) add_vuspsi : 14.79s CPU 14.78s WALL ( 7373 calls) General routines calbec : 11.84s CPU 11.96s WALL ( 7373 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 123.69s CPU 125.15s WALL ( 752592 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.25s WALL ( 460 calls) Parallel routines fft_scatter : 38.38s CPU 38.80s WALL ( 752615 calls) PWSCF : 4m56.63s CPU 5m23.43s WALL This run was terminated on: 17: 8: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=