Program PWSCF v.5.1.1 starts on 27Jul2015 at 13:23:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZnS.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 20 6 636 331 56 Max 31 21 7 638 347 58 Sum 987 649 199 20383 10849 1813 bravais-lattice index = 14 lattice parameter (alat) = 7.2283 a.u. unit-cell volume = 264.4240 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.228322 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.506531 celldm(5)= 0.506531 celldm(6)= 0.506531 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.506531 0.862222 0.000000 ) a(3) = ( 0.506531 0.289899 0.812025 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.587472 -0.414055 ) b(2) = ( 0.000000 1.159794 -0.414055 ) b(3) = ( 0.000000 0.000000 1.231489 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 S 6.00 32.06500 S( 1.00) Zn 12.00 65.40900 Zn( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 372 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 2) = ( 0.0098039 -0.0057595 -0.0040594), wk = 0.0026882 k( 3) = ( 0.0196078 -0.0115191 -0.0081187), wk = 0.0026882 k( 4) = ( 0.0294118 -0.0172786 -0.0121781), wk = 0.0026882 k( 5) = ( 0.0392157 -0.0230381 -0.0162375), wk = 0.0026882 k( 6) = ( 0.0490196 -0.0287976 -0.0202968), wk = 0.0026882 k( 7) = ( 0.0588235 -0.0345572 -0.0243562), wk = 0.0026882 k( 8) = ( 0.0686275 -0.0403167 -0.0284156), wk = 0.0026882 k( 9) = ( 0.0784314 -0.0460762 -0.0324749), wk = 0.0026882 k( 10) = ( 0.0882353 -0.0518357 -0.0365343), wk = 0.0026882 k( 11) = ( 0.0980392 -0.0575953 -0.0405937), wk = 0.0026882 k( 12) = ( 0.1078431 -0.0633548 -0.0446530), wk = 0.0026882 k( 13) = ( 0.1176471 -0.0691143 -0.0487124), wk = 0.0026882 k( 14) = ( 0.1274510 -0.0748739 -0.0527718), wk = 0.0026882 k( 15) = ( 0.1372549 -0.0806334 -0.0568311), wk = 0.0026882 k( 16) = ( 0.1470588 -0.0863929 -0.0608905), wk = 0.0026882 k( 17) = ( 0.1568627 -0.0921524 -0.0649499), wk = 0.0026882 k( 18) = ( 0.1666667 -0.0979120 -0.0690092), wk = 0.0026882 k( 19) = ( 0.1764706 -0.1036715 -0.0730686), wk = 0.0026882 k( 20) = ( 0.1862745 -0.1094310 -0.0771280), wk = 0.0026882 k( 21) = ( 0.1960784 -0.1151906 -0.0811873), wk = 0.0026882 k( 22) = ( 0.2058823 -0.1209501 -0.0852467), wk = 0.0026882 k( 23) = ( 0.2156863 -0.1267096 -0.0893061), wk = 0.0026882 k( 24) = ( 0.2254902 -0.1324691 -0.0933654), wk = 0.0026882 k( 25) = ( 0.2352941 -0.1382287 -0.0974248), wk = 0.0026882 k( 26) = ( 0.2450980 -0.1439882 -0.1014842), wk = 0.0026882 k( 27) = ( 0.2549020 -0.1497477 -0.1055435), wk = 0.0026882 k( 28) = ( 0.2647059 -0.1555072 -0.1096029), wk = 0.0026882 k( 29) = ( 0.2745098 -0.1612668 -0.1136623), wk = 0.0026882 k( 30) = ( 0.2843137 -0.1670263 -0.1177216), wk = 0.0026882 k( 31) = ( 0.2941177 -0.1727858 -0.1217810), wk = 0.0026882 k( 32) = ( 0.3039216 -0.1785454 -0.1258404), wk = 0.0026882 k( 33) = ( 0.3137255 -0.1843049 -0.1298997), wk = 0.0026882 k( 34) = ( 0.3235294 -0.1900644 -0.1339591), wk = 0.0026882 k( 35) = ( 0.3333333 -0.1958239 -0.1380185), wk = 0.0026882 k( 36) = ( 0.3431373 -0.2015835 -0.1420778), wk = 0.0026882 k( 37) = ( 0.3529412 -0.2073430 -0.1461372), wk = 0.0026882 k( 38) = ( 0.3627451 -0.2131025 -0.1501966), wk = 0.0026882 k( 39) = ( 0.3725490 -0.2188620 -0.1542559), wk = 0.0026882 k( 40) = ( 0.3823529 -0.2246216 -0.1583153), wk = 0.0026882 k( 41) = ( 0.3921569 -0.2303811 -0.1623747), wk = 0.0026882 k( 42) = ( 0.4019608 -0.2361406 -0.1664340), wk = 0.0026882 k( 43) = ( 0.4117647 -0.2419002 -0.1704934), wk = 0.0026882 k( 44) = ( 0.4215686 -0.2476597 -0.1745528), wk = 0.0026882 k( 45) = ( 0.4313726 -0.2534192 -0.1786121), wk = 0.0026882 k( 46) = ( 0.4411765 -0.2591787 -0.1826715), wk = 0.0026882 k( 47) = ( 0.4509804 -0.2649383 -0.1867309), wk = 0.0026882 k( 48) = ( 0.4607843 -0.2706978 -0.1907902), wk = 0.0026882 k( 49) = ( 0.4705882 -0.2764573 -0.1948496), wk = 0.0026882 k( 50) = ( 0.4803922 -0.2822169 -0.1989090), wk = 0.0026882 k( 51) = ( 0.4901961 -0.2879764 -0.2029683), wk = 0.0026882 k( 52) = ( 0.5000000 -0.2937359 -0.2070277), wk = 0.0026882 k( 53) = ( 0.5000000 -0.2937359 -0.2070277), wk = 0.0026882 k( 54) = ( 0.5000000 -0.2868772 -0.2167591), wk = 0.0026882 k( 55) = ( 0.5000000 -0.2800184 -0.2264904), wk = 0.0026882 k( 56) = ( 0.5000000 -0.2731597 -0.2362218), wk = 0.0026882 k( 57) = ( 0.5000000 -0.2663009 -0.2459531), wk = 0.0026882 k( 58) = ( 0.5000000 -0.2594422 -0.2556845), wk = 0.0026882 k( 59) = ( 0.5000000 -0.2525834 -0.2654158), wk = 0.0026882 k( 60) = ( 0.5000000 -0.2457247 -0.2751472), wk = 0.0026882 k( 61) = ( 0.5000000 -0.2388660 -0.2848785), wk = 0.0026882 k( 62) = ( 0.5000000 -0.2320072 -0.2946099), wk = 0.0026882 k( 63) = ( 0.5000000 -0.2251485 -0.3043412), wk = 0.0026882 k( 64) = ( 0.5000000 -0.2182897 -0.3140726), wk = 0.0026882 k( 65) = ( 0.5000000 -0.2114310 -0.3238039), wk = 0.0026882 k( 66) = ( 0.5000000 -0.2045722 -0.3335353), wk = 0.0026882 k( 67) = ( 0.5000000 -0.1977135 -0.3432666), wk = 0.0026882 k( 68) = ( 0.5000000 -0.1908548 -0.3529980), wk = 0.0026882 k( 69) = ( 0.5000000 -0.1839960 -0.3627293), wk = 0.0026882 k( 70) = ( 0.5000000 -0.1771373 -0.3724607), wk = 0.0026882 k( 71) = ( 0.5000000 -0.1702785 -0.3821920), wk = 0.0026882 k( 72) = ( 0.5000000 -0.1634198 -0.3919234), wk = 0.0026882 k( 73) = ( 0.5000000 -0.1565610 -0.4016547), wk = 0.0026882 k( 74) = ( 0.5000000 -0.1497023 -0.4113861), wk = 0.0026882 k( 75) = ( 0.5000000 -0.1428435 -0.4211174), wk = 0.0026882 k( 76) = ( 0.5000000 -0.1359848 -0.4308488), wk = 0.0026882 k( 77) = ( 0.5000000 -0.1291261 -0.4405801), wk = 0.0026882 k( 78) = ( 0.5000000 -0.1222673 -0.4503115), wk = 0.0026882 k( 79) = ( 0.5000000 -0.1154086 -0.4600429), wk = 0.0026882 k( 80) = ( 0.5000000 -0.1085498 -0.4697742), wk = 0.0026882 k( 81) = ( 0.5000000 -0.1016911 -0.4795055), wk = 0.0026882 k( 82) = ( 0.5000000 -0.0948323 -0.4892369), wk = 0.0026882 k( 83) = ( 0.5000000 -0.0879736 -0.4989683), wk = 0.0026882 k( 84) = ( 0.5000000 -0.0811148 -0.5086996), wk = 0.0026882 k( 85) = ( 0.5000000 -0.0742561 -0.5184310), wk = 0.0026882 k( 86) = ( 0.5000000 -0.0673974 -0.5281623), wk = 0.0026882 k( 87) = ( 0.5000000 -0.0605386 -0.5378937), wk = 0.0026882 k( 88) = ( 0.5000000 -0.0536799 -0.5476250), wk = 0.0026882 k( 89) = ( 0.5000000 -0.0468211 -0.5573564), wk = 0.0026882 k( 90) = ( 0.5000000 -0.0399624 -0.5670877), wk = 0.0026882 k( 91) = ( 0.5000000 -0.0331036 -0.5768191), wk = 0.0026882 k( 92) = ( 0.5000000 -0.0262449 -0.5865504), wk = 0.0026882 k( 93) = ( 0.5000000 -0.0193862 -0.5962818), wk = 0.0026882 k( 94) = ( 0.5000000 -0.0125274 -0.6060131), wk = 0.0026882 k( 95) = ( 0.5000000 -0.0056687 -0.6157445), wk = 0.0026882 k( 96) = ( 0.7516221 0.1383404 -0.2123663), wk = 0.0026882 k( 97) = ( 0.7456312 0.1418599 -0.2025079), wk = 0.0026882 k( 98) = ( 0.7396401 0.1453795 -0.1926494), wk = 0.0026882 k( 99) = ( 0.7336491 0.1488990 -0.1827910), wk = 0.0026882 k( 100) = ( 0.7276581 0.1524186 -0.1729325), wk = 0.0026882 k( 101) = ( 0.7216671 0.1559381 -0.1630740), wk = 0.0026882 k( 102) = ( 0.7156761 0.1594577 -0.1532156), wk = 0.0026882 k( 103) = ( 0.7096851 0.1629772 -0.1433571), wk = 0.0026882 k( 104) = ( 0.7036941 0.1664968 -0.1334986), wk = 0.0026882 k( 105) = ( 0.6977031 0.1700163 -0.1236402), wk = 0.0026882 k( 106) = ( 0.6917121 0.1735358 -0.1137817), wk = 0.0026882 k( 107) = ( 0.6857211 0.1770554 -0.1039233), wk = 0.0026882 k( 108) = ( 0.6797301 0.1805749 -0.0940648), wk = 0.0026882 k( 109) = ( 0.6737391 0.1840945 -0.0842063), wk = 0.0026882 k( 110) = ( 0.6677481 0.1876140 -0.0743479), wk = 0.0026882 k( 111) = ( 0.6617571 0.1911336 -0.0644894), wk = 0.0026882 k( 112) = ( 0.6557661 0.1946531 -0.0546309), wk = 0.0026882 k( 113) = ( 0.6497751 0.1981727 -0.0447725), wk = 0.0026882 k( 114) = ( 0.6437841 0.2016922 -0.0349140), wk = 0.0026882 k( 115) = ( 0.6377931 0.2052118 -0.0250556), wk = 0.0026882 k( 116) = ( 0.6318021 0.2087313 -0.0151971), wk = 0.0026882 k( 117) = ( 0.6258111 0.2122508 -0.0053387), wk = 0.0026882 k( 118) = ( 0.6198201 0.2157704 0.0045198), wk = 0.0026882 k( 119) = ( 0.6138291 0.2192899 0.0143783), wk = 0.0026882 k( 120) = ( 0.6078381 0.2228095 0.0242367), wk = 0.0026882 k( 121) = ( 0.6018471 0.2263290 0.0340952), wk = 0.0026882 k( 122) = ( 0.5958561 0.2298486 0.0439537), wk = 0.0026882 k( 123) = ( 0.5898651 0.2333681 0.0538121), wk = 0.0026882 k( 124) = ( 0.5838741 0.2368877 0.0636706), wk = 0.0026882 k( 125) = ( 0.5778830 0.2404072 0.0735290), wk = 0.0026882 k( 126) = ( 0.5718920 0.2439268 0.0833875), wk = 0.0026882 k( 127) = ( 0.5659010 0.2474463 0.0932460), wk = 0.0026882 k( 128) = ( 0.5599100 0.2509658 0.1031044), wk = 0.0026882 k( 129) = ( 0.5539190 0.2544854 0.1129629), wk = 0.0026882 k( 130) = ( 0.5479280 0.2580049 0.1228214), wk = 0.0026882 k( 131) = ( 0.5419370 0.2615245 0.1326798), wk = 0.0026882 k( 132) = ( 0.5359460 0.2650440 0.1425383), wk = 0.0026882 k( 133) = ( 0.5299550 0.2685636 0.1523967), wk = 0.0026882 k( 134) = ( 0.5239640 0.2720831 0.1622552), wk = 0.0026882 k( 135) = ( 0.5179730 0.2756027 0.1721137), wk = 0.0026882 k( 136) = ( 0.5119820 0.2791222 0.1819721), wk = 0.0026882 k( 137) = ( 0.5059910 0.2826418 0.1918306), wk = 0.0026882 k( 138) = ( 0.5000000 0.2861613 0.2016891), wk = 0.0026882 k( 139) = ( 0.5000000 0.2861613 0.2016891), wk = 0.0026882 k( 140) = ( 0.4901961 0.2805503 0.1977344), wk = 0.0026882 k( 141) = ( 0.4803922 0.2749393 0.1937797), wk = 0.0026882 k( 142) = ( 0.4705882 0.2693283 0.1898250), wk = 0.0026882 k( 143) = ( 0.4607843 0.2637173 0.1858703), wk = 0.0026882 k( 144) = ( 0.4509804 0.2581063 0.1819156), wk = 0.0026882 k( 145) = ( 0.4411765 0.2524953 0.1779609), wk = 0.0026882 k( 146) = ( 0.4313726 0.2468843 0.1740062), wk = 0.0026882 k( 147) = ( 0.4215686 0.2412733 0.1700516), wk = 0.0026882 k( 148) = ( 0.4117647 0.2356623 0.1660969), wk = 0.0026882 k( 149) = ( 0.4019608 0.2300512 0.1621422), wk = 0.0026882 k( 150) = ( 0.3921569 0.2244402 0.1581875), wk = 0.0026882 k( 151) = ( 0.3823529 0.2188292 0.1542328), wk = 0.0026882 k( 152) = ( 0.3725490 0.2132182 0.1502781), wk = 0.0026882 k( 153) = ( 0.3627451 0.2076072 0.1463234), wk = 0.0026882 k( 154) = ( 0.3529412 0.2019962 0.1423687), wk = 0.0026882 k( 155) = ( 0.3431373 0.1963852 0.1384141), wk = 0.0026882 k( 156) = ( 0.3333333 0.1907742 0.1344594), wk = 0.0026882 k( 157) = ( 0.3235294 0.1851632 0.1305047), wk = 0.0026882 k( 158) = ( 0.3137255 0.1795522 0.1265500), wk = 0.0026882 k( 159) = ( 0.3039216 0.1739412 0.1225953), wk = 0.0026882 k( 160) = ( 0.2941177 0.1683302 0.1186406), wk = 0.0026882 k( 161) = ( 0.2843137 0.1627192 0.1146859), wk = 0.0026882 k( 162) = ( 0.2745098 0.1571082 0.1107312), wk = 0.0026882 k( 163) = ( 0.2647059 0.1514972 0.1067766), wk = 0.0026882 k( 164) = ( 0.2549020 0.1458862 0.1028219), wk = 0.0026882 k( 165) = ( 0.2450980 0.1402752 0.0988672), wk = 0.0026882 k( 166) = ( 0.2352941 0.1346641 0.0949125), wk = 0.0026882 k( 167) = ( 0.2254902 0.1290531 0.0909578), wk = 0.0026882 k( 168) = ( 0.2156863 0.1234421 0.0870031), wk = 0.0026882 k( 169) = ( 0.2058823 0.1178311 0.0830484), wk = 0.0026882 k( 170) = ( 0.1960784 0.1122201 0.0790937), wk = 0.0026882 k( 171) = ( 0.1862745 0.1066091 0.0751391), wk = 0.0026882 k( 172) = ( 0.1764706 0.1009981 0.0711844), wk = 0.0026882 k( 173) = ( 0.1666667 0.0953871 0.0672297), wk = 0.0026882 k( 174) = ( 0.1568627 0.0897761 0.0632750), wk = 0.0026882 k( 175) = ( 0.1470588 0.0841651 0.0593203), wk = 0.0026882 k( 176) = ( 0.1372549 0.0785541 0.0553656), wk = 0.0026882 k( 177) = ( 0.1274510 0.0729431 0.0514109), wk = 0.0026882 k( 178) = ( 0.1176471 0.0673321 0.0474562), wk = 0.0026882 k( 179) = ( 0.1078431 0.0617211 0.0435016), wk = 0.0026882 k( 180) = ( 0.0980392 0.0561101 0.0395469), wk = 0.0026882 k( 181) = ( 0.0882353 0.0504991 0.0355922), wk = 0.0026882 k( 182) = ( 0.0784314 0.0448880 0.0316375), wk = 0.0026882 k( 183) = ( 0.0686275 0.0392770 0.0276828), wk = 0.0026882 k( 184) = ( 0.0588235 0.0336660 0.0237281), wk = 0.0026882 k( 185) = ( 0.0490196 0.0280550 0.0197734), wk = 0.0026882 k( 186) = ( 0.0392157 0.0224440 0.0158188), wk = 0.0026882 k( 187) = ( 0.0294118 0.0168330 0.0118641), wk = 0.0026882 k( 188) = ( 0.0196078 0.0112220 0.0079094), wk = 0.0026882 k( 189) = ( 0.0098039 0.0056110 0.0039547), wk = 0.0026882 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 192) = ( 0.0060353 -0.0035456 -0.0099314), wk = 0.0026882 k( 193) = ( 0.0120706 -0.0070911 -0.0198627), wk = 0.0026882 k( 194) = ( 0.0181059 -0.0106367 -0.0297941), wk = 0.0026882 k( 195) = ( 0.0241412 -0.0141823 -0.0397254), wk = 0.0026882 k( 196) = ( 0.0301765 -0.0177279 -0.0496568), wk = 0.0026882 k( 197) = ( 0.0362118 -0.0212734 -0.0595882), wk = 0.0026882 k( 198) = ( 0.0422471 -0.0248190 -0.0695195), wk = 0.0026882 k( 199) = ( 0.0482824 -0.0283646 -0.0794509), wk = 0.0026882 k( 200) = ( 0.0543177 -0.0319101 -0.0893823), wk = 0.0026882 k( 201) = ( 0.0603530 -0.0354557 -0.0993136), wk = 0.0026882 k( 202) = ( 0.0663884 -0.0390013 -0.1092450), wk = 0.0026882 k( 203) = ( 0.0724237 -0.0425469 -0.1191763), wk = 0.0026882 k( 204) = ( 0.0784590 -0.0460924 -0.1291077), wk = 0.0026882 k( 205) = ( 0.0844943 -0.0496380 -0.1390391), wk = 0.0026882 k( 206) = ( 0.0905296 -0.0531836 -0.1489704), wk = 0.0026882 k( 207) = ( 0.0965649 -0.0567291 -0.1589018), wk = 0.0026882 k( 208) = ( 0.1026002 -0.0602747 -0.1688332), wk = 0.0026882 k( 209) = ( 0.1086355 -0.0638203 -0.1787645), wk = 0.0026882 k( 210) = ( 0.1146708 -0.0673659 -0.1886959), wk = 0.0026882 k( 211) = ( 0.1207061 -0.0709114 -0.1986272), wk = 0.0026882 k( 212) = ( 0.1267414 -0.0744570 -0.2085586), wk = 0.0026882 k( 213) = ( 0.1327767 -0.0780026 -0.2184900), wk = 0.0026882 k( 214) = ( 0.1388120 -0.0815481 -0.2284213), wk = 0.0026882 k( 215) = ( 0.1448473 -0.0850937 -0.2383527), wk = 0.0026882 k( 216) = ( 0.1508826 -0.0886393 -0.2482841), wk = 0.0026882 k( 217) = ( 0.1569179 -0.0921849 -0.2582154), wk = 0.0026882 k( 218) = ( 0.1629532 -0.0957304 -0.2681468), wk = 0.0026882 k( 219) = ( 0.1689885 -0.0992760 -0.2780782), wk = 0.0026882 k( 220) = ( 0.1750239 -0.1028216 -0.2880095), wk = 0.0026882 k( 221) = ( 0.1810592 -0.1063672 -0.2979409), wk = 0.0026882 k( 222) = ( 0.1870945 -0.1099127 -0.3078722), wk = 0.0026882 k( 223) = ( 0.1931298 -0.1134583 -0.3178036), wk = 0.0026882 k( 224) = ( 0.1991651 -0.1170039 -0.3277350), wk = 0.0026882 k( 225) = ( 0.2052004 -0.1205494 -0.3376663), wk = 0.0026882 k( 226) = ( 0.2112357 -0.1240950 -0.3475977), wk = 0.0026882 k( 227) = ( 0.2172710 -0.1276406 -0.3575291), wk = 0.0026882 k( 228) = ( 0.2233063 -0.1311862 -0.3674604), wk = 0.0026882 k( 229) = ( 0.2293416 -0.1347317 -0.3773918), wk = 0.0026882 k( 230) = ( 0.2353769 -0.1382773 -0.3873231), wk = 0.0026882 k( 231) = ( 0.2414122 -0.1418229 -0.3972545), wk = 0.0026882 k( 232) = ( 0.2474475 -0.1453684 -0.4071859), wk = 0.0026882 k( 233) = ( 0.2534828 -0.1489140 -0.4171172), wk = 0.0026882 k( 234) = ( 0.2595181 -0.1524596 -0.4270486), wk = 0.0026882 k( 235) = ( 0.2655534 -0.1560052 -0.4369799), wk = 0.0026882 k( 236) = ( 0.2715887 -0.1595507 -0.4469113), wk = 0.0026882 k( 237) = ( 0.2776240 -0.1630963 -0.4568427), wk = 0.0026882 k( 238) = ( 0.2836593 -0.1666419 -0.4667740), wk = 0.0026882 k( 239) = ( 0.2896946 -0.1701874 -0.4767054), wk = 0.0026882 k( 240) = ( 0.2957300 -0.1737330 -0.4866368), wk = 0.0026882 k( 241) = ( 0.3017653 -0.1772786 -0.4965681), wk = 0.0026882 k( 242) = ( 0.3078006 -0.1808242 -0.5064995), wk = 0.0026882 k( 243) = ( 0.3138359 -0.1843697 -0.5164308), wk = 0.0026882 k( 244) = ( 0.3198712 -0.1879153 -0.5263622), wk = 0.0026882 k( 245) = ( 0.3259065 -0.1914609 -0.5362936), wk = 0.0026882 k( 246) = ( 0.3319418 -0.1950064 -0.5462249), wk = 0.0026882 k( 247) = ( 0.3379771 -0.1985520 -0.5561563), wk = 0.0026882 k( 248) = ( 0.3440124 -0.2020976 -0.5660877), wk = 0.0026882 k( 249) = ( 0.3500477 -0.2056432 -0.5760190), wk = 0.0026882 k( 250) = ( 0.3560830 -0.2091887 -0.5859504), wk = 0.0026882 k( 251) = ( 0.3621183 -0.2127343 -0.5958817), wk = 0.0026882 k( 252) = ( 0.3681536 -0.2162799 -0.6058131), wk = 0.0026882 k( 253) = ( 0.3741889 -0.2198254 -0.6157445), wk = 0.0026882 k( 254) = ( 0.6258111 0.0663359 -0.4140554), wk = 0.0026882 k( 255) = ( 0.6198201 0.0768037 -0.4140554), wk = 0.0026882 k( 256) = ( 0.6138291 0.0872716 -0.4140554), wk = 0.0026882 k( 257) = ( 0.6078381 0.0977395 -0.4140554), wk = 0.0026882 k( 258) = ( 0.6018471 0.1082074 -0.4140554), wk = 0.0026882 k( 259) = ( 0.5958561 0.1186753 -0.4140554), wk = 0.0026882 k( 260) = ( 0.5898651 0.1291431 -0.4140554), wk = 0.0026882 k( 261) = ( 0.5838741 0.1396110 -0.4140554), wk = 0.0026882 k( 262) = ( 0.5778830 0.1500789 -0.4140554), wk = 0.0026882 k( 263) = ( 0.5718920 0.1605468 -0.4140554), wk = 0.0026882 k( 264) = ( 0.5659010 0.1710146 -0.4140554), wk = 0.0026882 k( 265) = ( 0.5599100 0.1814825 -0.4140554), wk = 0.0026882 k( 266) = ( 0.5539190 0.1919504 -0.4140554), wk = 0.0026882 k( 267) = ( 0.5479280 0.2024183 -0.4140554), wk = 0.0026882 k( 268) = ( 0.5419370 0.2128862 -0.4140554), wk = 0.0026882 k( 269) = ( 0.5359460 0.2233540 -0.4140554), wk = 0.0026882 k( 270) = ( 0.5299550 0.2338219 -0.4140554), wk = 0.0026882 k( 271) = ( 0.5239640 0.2442898 -0.4140554), wk = 0.0026882 k( 272) = ( 0.5179730 0.2547577 -0.4140554), wk = 0.0026882 k( 273) = ( 0.5119820 0.2652255 -0.4140554), wk = 0.0026882 k( 274) = ( 0.5059910 0.2756934 -0.4140554), wk = 0.0026882 k( 275) = ( 0.5000000 0.2861613 -0.4140554), wk = 0.0026882 k( 276) = ( 0.5000000 0.2861613 -0.4140554), wk = 0.0026882 k( 277) = ( 0.5059910 0.2895901 -0.4044512), wk = 0.0026882 k( 278) = ( 0.5119820 0.2930189 -0.3948469), wk = 0.0026882 k( 279) = ( 0.5179730 0.2964477 -0.3852427), wk = 0.0026882 k( 280) = ( 0.5239640 0.2998765 -0.3756384), wk = 0.0026882 k( 281) = ( 0.5299550 0.3033052 -0.3660342), wk = 0.0026882 k( 282) = ( 0.5359460 0.3067340 -0.3564300), wk = 0.0026882 k( 283) = ( 0.5419370 0.3101628 -0.3468257), wk = 0.0026882 k( 284) = ( 0.5479280 0.3135916 -0.3372215), wk = 0.0026882 k( 285) = ( 0.5539190 0.3170204 -0.3276172), wk = 0.0026882 k( 286) = ( 0.5599100 0.3204492 -0.3180130), wk = 0.0026882 k( 287) = ( 0.5659010 0.3238780 -0.3084088), wk = 0.0026882 k( 288) = ( 0.5718920 0.3273068 -0.2988045), wk = 0.0026882 k( 289) = ( 0.5778830 0.3307355 -0.2892003), wk = 0.0026882 k( 290) = ( 0.5838741 0.3341643 -0.2795960), wk = 0.0026882 k( 291) = ( 0.5898651 0.3375931 -0.2699918), wk = 0.0026882 k( 292) = ( 0.5958561 0.3410219 -0.2603876), wk = 0.0026882 k( 293) = ( 0.6018471 0.3444507 -0.2507833), wk = 0.0026882 k( 294) = ( 0.6078381 0.3478795 -0.2411791), wk = 0.0026882 k( 295) = ( 0.6138291 0.3513083 -0.2315748), wk = 0.0026882 k( 296) = ( 0.6198201 0.3547370 -0.2219706), wk = 0.0026882 k( 297) = ( 0.6258111 0.3581658 -0.2123664), wk = 0.0026882 k( 298) = ( 0.6258111 0.3581658 -0.2123664), wk = 0.0026882 k( 299) = ( 0.6224108 0.3562198 -0.2011757), wk = 0.0026882 k( 300) = ( 0.6190105 0.3542737 -0.1899850), wk = 0.0026882 k( 301) = ( 0.6156102 0.3523276 -0.1787943), wk = 0.0026882 k( 302) = ( 0.6122099 0.3503816 -0.1676036), wk = 0.0026882 k( 303) = ( 0.6088096 0.3484355 -0.1564129), wk = 0.0026882 k( 304) = ( 0.6054093 0.3464894 -0.1452222), wk = 0.0026882 k( 305) = ( 0.6020090 0.3445434 -0.1340315), wk = 0.0026882 k( 306) = ( 0.5986087 0.3425973 -0.1228409), wk = 0.0026882 k( 307) = ( 0.5952084 0.3406512 -0.1116502), wk = 0.0026882 k( 308) = ( 0.5918081 0.3387052 -0.1004595), wk = 0.0026882 k( 309) = ( 0.5884078 0.3367591 -0.0892688), wk = 0.0026882 k( 310) = ( 0.5850075 0.3348130 -0.0780781), wk = 0.0026882 k( 311) = ( 0.5816072 0.3328669 -0.0668874), wk = 0.0026882 k( 312) = ( 0.5782069 0.3309209 -0.0556967), wk = 0.0026882 k( 313) = ( 0.5748066 0.3289748 -0.0445061), wk = 0.0026882 k( 314) = ( 0.5714063 0.3270287 -0.0333154), wk = 0.0026882 k( 315) = ( 0.5680060 0.3250827 -0.0221247), wk = 0.0026882 k( 316) = ( 0.5646057 0.3231366 -0.0109340), wk = 0.0026882 k( 317) = ( 0.5612054 0.3211905 0.0002567), wk = 0.0026882 k( 318) = ( 0.5578051 0.3192445 0.0114474), wk = 0.0026882 k( 319) = ( 0.5544048 0.3172984 0.0226381), wk = 0.0026882 k( 320) = ( 0.5510045 0.3153523 0.0338288), wk = 0.0026882 k( 321) = ( 0.5476042 0.3134063 0.0450194), wk = 0.0026882 k( 322) = ( 0.5442039 0.3114602 0.0562101), wk = 0.0026882 k( 323) = ( 0.5408036 0.3095141 0.0674008), wk = 0.0026882 k( 324) = ( 0.5374033 0.3075681 0.0785915), wk = 0.0026882 k( 325) = ( 0.5340030 0.3056220 0.0897822), wk = 0.0026882 k( 326) = ( 0.5306027 0.3036759 0.1009729), wk = 0.0026882 k( 327) = ( 0.5272024 0.3017299 0.1121636), wk = 0.0026882 k( 328) = ( 0.5238021 0.2997838 0.1233543), wk = 0.0026882 k( 329) = ( 0.5204018 0.2978377 0.1345449), wk = 0.0026882 k( 330) = ( 0.5170015 0.2958917 0.1457356), wk = 0.0026882 k( 331) = ( 0.5136012 0.2939456 0.1569263), wk = 0.0026882 k( 332) = ( 0.5102009 0.2919995 0.1681170), wk = 0.0026882 k( 333) = ( 0.5068006 0.2900534 0.1793077), wk = 0.0026882 k( 334) = ( 0.5034003 0.2881074 0.1904984), wk = 0.0026882 k( 335) = ( 0.5000000 0.2861613 0.2016891), wk = 0.0026882 k( 336) = ( 0.5000000 -0.2937359 -0.2070277), wk = 0.0026882 k( 337) = ( 0.5069895 -0.2857870 -0.2014252), wk = 0.0026882 k( 338) = ( 0.5139790 -0.2778381 -0.1958228), wk = 0.0026882 k( 339) = ( 0.5209685 -0.2698891 -0.1902203), wk = 0.0026882 k( 340) = ( 0.5279580 -0.2619402 -0.1846178), wk = 0.0026882 k( 341) = ( 0.5349475 -0.2539913 -0.1790153), wk = 0.0026882 k( 342) = ( 0.5419370 -0.2460424 -0.1734129), wk = 0.0026882 k( 343) = ( 0.5489265 -0.2380934 -0.1678104), wk = 0.0026882 k( 344) = ( 0.5559160 -0.2301445 -0.1622079), wk = 0.0026882 k( 345) = ( 0.5629055 -0.2221956 -0.1566054), wk = 0.0026882 k( 346) = ( 0.5698950 -0.2142467 -0.1510030), wk = 0.0026882 k( 347) = ( 0.5768846 -0.2062977 -0.1454005), wk = 0.0026882 k( 348) = ( 0.5838741 -0.1983488 -0.1397980), wk = 0.0026882 k( 349) = ( 0.5908636 -0.1903999 -0.1341955), wk = 0.0026882 k( 350) = ( 0.5978531 -0.1824510 -0.1285931), wk = 0.0026882 k( 351) = ( 0.6048426 -0.1745020 -0.1229906), wk = 0.0026882 k( 352) = ( 0.6118321 -0.1665531 -0.1173881), wk = 0.0026882 k( 353) = ( 0.6188216 -0.1586042 -0.1117856), wk = 0.0026882 k( 354) = ( 0.6258111 -0.1506553 -0.1061832), wk = 0.0026882 k( 355) = ( 0.6328006 -0.1427063 -0.1005807), wk = 0.0026882 k( 356) = ( 0.6397901 -0.1347574 -0.0949782), wk = 0.0026882 k( 357) = ( 0.6467796 -0.1268085 -0.0893758), wk = 0.0026882 k( 358) = ( 0.6537691 -0.1188596 -0.0837733), wk = 0.0026882 k( 359) = ( 0.6607586 -0.1109106 -0.0781708), wk = 0.0026882 k( 360) = ( 0.6677481 -0.1029617 -0.0725683), wk = 0.0026882 k( 361) = ( 0.6747376 -0.0950128 -0.0669659), wk = 0.0026882 k( 362) = ( 0.6817271 -0.0870638 -0.0613634), wk = 0.0026882 k( 363) = ( 0.6887166 -0.0791149 -0.0557609), wk = 0.0026882 k( 364) = ( 0.6957061 -0.0711660 -0.0501584), wk = 0.0026882 k( 365) = ( 0.7026956 -0.0632171 -0.0445560), wk = 0.0026882 k( 366) = ( 0.7096851 -0.0552682 -0.0389535), wk = 0.0026882 k( 367) = ( 0.7166746 -0.0473192 -0.0333510), wk = 0.0026882 k( 368) = ( 0.7236641 -0.0393703 -0.0277485), wk = 0.0026882 k( 369) = ( 0.7306536 -0.0314214 -0.0221461), wk = 0.0026882 k( 370) = ( 0.7376431 -0.0234724 -0.0165436), wk = 0.0026882 k( 371) = ( 0.7446327 -0.0155235 -0.0109411), wk = 0.0026882 k( 372) = ( 0.7516221 -0.0075746 -0.0053386), wk = 0.0026882 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 2) = ( 0.0098039 0.0000000 0.0000000), wk = 0.0026882 k( 3) = ( 0.0196078 0.0000000 0.0000000), wk = 0.0026882 k( 4) = ( 0.0294118 0.0000000 0.0000000), wk = 0.0026882 k( 5) = ( 0.0392157 0.0000000 0.0000000), wk = 0.0026882 k( 6) = ( 0.0490196 0.0000000 0.0000000), wk = 0.0026882 k( 7) = ( 0.0588235 0.0000000 0.0000000), wk = 0.0026882 k( 8) = ( 0.0686275 0.0000000 0.0000000), wk = 0.0026882 k( 9) = ( 0.0784314 0.0000000 0.0000000), wk = 0.0026882 k( 10) = ( 0.0882353 0.0000000 0.0000000), wk = 0.0026882 k( 11) = ( 0.0980392 0.0000000 0.0000000), wk = 0.0026882 k( 12) = ( 0.1078431 0.0000000 0.0000000), wk = 0.0026882 k( 13) = ( 0.1176471 0.0000000 0.0000000), wk = 0.0026882 k( 14) = ( 0.1274510 0.0000000 0.0000000), wk = 0.0026882 k( 15) = ( 0.1372549 0.0000000 0.0000000), wk = 0.0026882 k( 16) = ( 0.1470588 0.0000000 0.0000000), wk = 0.0026882 k( 17) = ( 0.1568627 0.0000000 0.0000000), wk = 0.0026882 k( 18) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0026882 k( 19) = ( 0.1764706 0.0000000 0.0000000), wk = 0.0026882 k( 20) = ( 0.1862745 0.0000000 0.0000000), wk = 0.0026882 k( 21) = ( 0.1960784 0.0000000 0.0000000), wk = 0.0026882 k( 22) = ( 0.2058823 0.0000000 0.0000000), wk = 0.0026882 k( 23) = ( 0.2156863 0.0000000 0.0000000), wk = 0.0026882 k( 24) = ( 0.2254902 0.0000000 0.0000000), wk = 0.0026882 k( 25) = ( 0.2352941 0.0000000 0.0000000), wk = 0.0026882 k( 26) = ( 0.2450980 0.0000000 0.0000000), wk = 0.0026882 k( 27) = ( 0.2549020 0.0000000 0.0000000), wk = 0.0026882 k( 28) = ( 0.2647059 0.0000000 0.0000000), wk = 0.0026882 k( 29) = ( 0.2745098 0.0000000 0.0000000), wk = 0.0026882 k( 30) = ( 0.2843137 0.0000000 0.0000000), wk = 0.0026882 k( 31) = ( 0.2941177 0.0000000 0.0000000), wk = 0.0026882 k( 32) = ( 0.3039216 0.0000000 0.0000000), wk = 0.0026882 k( 33) = ( 0.3137255 0.0000000 0.0000000), wk = 0.0026882 k( 34) = ( 0.3235294 0.0000000 0.0000000), wk = 0.0026882 k( 35) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0026882 k( 36) = ( 0.3431373 0.0000000 0.0000000), wk = 0.0026882 k( 37) = ( 0.3529412 0.0000000 0.0000000), wk = 0.0026882 k( 38) = ( 0.3627451 0.0000000 0.0000000), wk = 0.0026882 k( 39) = ( 0.3725490 0.0000000 0.0000000), wk = 0.0026882 k( 40) = ( 0.3823529 0.0000000 0.0000000), wk = 0.0026882 k( 41) = ( 0.3921569 0.0000000 0.0000000), wk = 0.0026882 k( 42) = ( 0.4019608 0.0000000 0.0000000), wk = 0.0026882 k( 43) = ( 0.4117647 0.0000000 0.0000000), wk = 0.0026882 k( 44) = ( 0.4215686 0.0000000 0.0000000), wk = 0.0026882 k( 45) = ( 0.4313726 0.0000000 0.0000000), wk = 0.0026882 k( 46) = ( 0.4411765 0.0000000 0.0000000), wk = 0.0026882 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0026882 k( 48) = ( 0.4607843 0.0000000 0.0000000), wk = 0.0026882 k( 49) = ( 0.4705882 0.0000000 0.0000000), wk = 0.0026882 k( 50) = ( 0.4803922 0.0000000 0.0000000), wk = 0.0026882 k( 51) = ( 0.4901961 0.0000000 0.0000000), wk = 0.0026882 k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0026882 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0026882 k( 54) = ( 0.5000000 0.0059138 -0.0059138), wk = 0.0026882 k( 55) = ( 0.5000000 0.0118275 -0.0118275), wk = 0.0026882 k( 56) = ( 0.5000000 0.0177413 -0.0177413), wk = 0.0026882 k( 57) = ( 0.5000000 0.0236550 -0.0236550), wk = 0.0026882 k( 58) = ( 0.5000000 0.0295688 -0.0295688), wk = 0.0026882 k( 59) = ( 0.5000000 0.0354826 -0.0354825), wk = 0.0026882 k( 60) = ( 0.5000000 0.0413963 -0.0413963), wk = 0.0026882 k( 61) = ( 0.5000000 0.0473101 -0.0473101), wk = 0.0026882 k( 62) = ( 0.5000000 0.0532238 -0.0532238), wk = 0.0026882 k( 63) = ( 0.5000000 0.0591376 -0.0591376), wk = 0.0026882 k( 64) = ( 0.5000000 0.0650513 -0.0650513), wk = 0.0026882 k( 65) = ( 0.5000000 0.0709651 -0.0709651), wk = 0.0026882 k( 66) = ( 0.5000000 0.0768789 -0.0768789), wk = 0.0026882 k( 67) = ( 0.5000000 0.0827926 -0.0827926), wk = 0.0026882 k( 68) = ( 0.5000000 0.0887064 -0.0887064), wk = 0.0026882 k( 69) = ( 0.5000000 0.0946201 -0.0946201), wk = 0.0026882 k( 70) = ( 0.5000000 0.1005339 -0.1005339), wk = 0.0026882 k( 71) = ( 0.5000000 0.1064477 -0.1064477), wk = 0.0026882 k( 72) = ( 0.5000000 0.1123614 -0.1123614), wk = 0.0026882 k( 73) = ( 0.5000000 0.1182752 -0.1182752), wk = 0.0026882 k( 74) = ( 0.5000000 0.1241889 -0.1241889), wk = 0.0026882 k( 75) = ( 0.5000000 0.1301027 -0.1301027), wk = 0.0026882 k( 76) = ( 0.5000000 0.1360164 -0.1360164), wk = 0.0026882 k( 77) = ( 0.5000000 0.1419302 -0.1419302), wk = 0.0026882 k( 78) = ( 0.5000000 0.1478440 -0.1478440), wk = 0.0026882 k( 79) = ( 0.5000000 0.1537577 -0.1537577), wk = 0.0026882 k( 80) = ( 0.5000000 0.1596715 -0.1596715), wk = 0.0026882 k( 81) = ( 0.5000000 0.1655852 -0.1655852), wk = 0.0026882 k( 82) = ( 0.5000000 0.1714990 -0.1714990), wk = 0.0026882 k( 83) = ( 0.5000000 0.1774128 -0.1774128), wk = 0.0026882 k( 84) = ( 0.5000000 0.1833265 -0.1833265), wk = 0.0026882 k( 85) = ( 0.5000000 0.1892403 -0.1892403), wk = 0.0026882 k( 86) = ( 0.5000000 0.1951540 -0.1951540), wk = 0.0026882 k( 87) = ( 0.5000000 0.2010678 -0.2010678), wk = 0.0026882 k( 88) = ( 0.5000000 0.2069815 -0.2069815), wk = 0.0026882 k( 89) = ( 0.5000000 0.2128953 -0.2128953), wk = 0.0026882 k( 90) = ( 0.5000000 0.2188091 -0.2188091), wk = 0.0026882 k( 91) = ( 0.5000000 0.2247228 -0.2247228), wk = 0.0026882 k( 92) = ( 0.5000000 0.2306366 -0.2306366), wk = 0.0026882 k( 93) = ( 0.5000000 0.2365503 -0.2365503), wk = 0.0026882 k( 94) = ( 0.5000000 0.2424641 -0.2424641), wk = 0.0026882 k( 95) = ( 0.5000000 0.2483779 -0.2483778), wk = 0.0026882 k( 96) = ( 0.7516221 0.5000000 0.2483779), wk = 0.0026882 k( 97) = ( 0.7456312 0.5000000 0.2543689), wk = 0.0026882 k( 98) = ( 0.7396401 0.5000000 0.2603599), wk = 0.0026882 k( 99) = ( 0.7336491 0.5000000 0.2663509), wk = 0.0026882 k( 100) = ( 0.7276581 0.5000000 0.2723419), wk = 0.0026882 k( 101) = ( 0.7216671 0.5000000 0.2783329), wk = 0.0026882 k( 102) = ( 0.7156761 0.5000000 0.2843239), wk = 0.0026882 k( 103) = ( 0.7096851 0.5000000 0.2903149), wk = 0.0026882 k( 104) = ( 0.7036941 0.5000000 0.2963059), wk = 0.0026882 k( 105) = ( 0.6977031 0.5000000 0.3022969), wk = 0.0026882 k( 106) = ( 0.6917121 0.5000000 0.3082879), wk = 0.0026882 k( 107) = ( 0.6857211 0.5000000 0.3142789), wk = 0.0026882 k( 108) = ( 0.6797301 0.5000000 0.3202699), wk = 0.0026882 k( 109) = ( 0.6737391 0.5000000 0.3262609), wk = 0.0026882 k( 110) = ( 0.6677481 0.5000000 0.3322519), wk = 0.0026882 k( 111) = ( 0.6617571 0.5000000 0.3382429), wk = 0.0026882 k( 112) = ( 0.6557661 0.5000000 0.3442339), wk = 0.0026882 k( 113) = ( 0.6497751 0.5000000 0.3502249), wk = 0.0026882 k( 114) = ( 0.6437841 0.5000000 0.3562159), wk = 0.0026882 k( 115) = ( 0.6377931 0.5000000 0.3622069), wk = 0.0026882 k( 116) = ( 0.6318021 0.5000000 0.3681979), wk = 0.0026882 k( 117) = ( 0.6258111 0.5000000 0.3741889), wk = 0.0026882 k( 118) = ( 0.6198201 0.5000000 0.3801799), wk = 0.0026882 k( 119) = ( 0.6138291 0.5000000 0.3861709), wk = 0.0026882 k( 120) = ( 0.6078381 0.5000000 0.3921619), wk = 0.0026882 k( 121) = ( 0.6018471 0.5000000 0.3981529), wk = 0.0026882 k( 122) = ( 0.5958561 0.5000000 0.4041439), wk = 0.0026882 k( 123) = ( 0.5898651 0.5000000 0.4101350), wk = 0.0026882 k( 124) = ( 0.5838741 0.5000000 0.4161260), wk = 0.0026882 k( 125) = ( 0.5778830 0.5000000 0.4221169), wk = 0.0026882 k( 126) = ( 0.5718920 0.5000000 0.4281080), wk = 0.0026882 k( 127) = ( 0.5659010 0.5000000 0.4340990), wk = 0.0026882 k( 128) = ( 0.5599100 0.5000000 0.4400900), wk = 0.0026882 k( 129) = ( 0.5539190 0.5000000 0.4460810), wk = 0.0026882 k( 130) = ( 0.5479280 0.5000000 0.4520720), wk = 0.0026882 k( 131) = ( 0.5419370 0.5000000 0.4580630), wk = 0.0026882 k( 132) = ( 0.5359460 0.5000000 0.4640540), wk = 0.0026882 k( 133) = ( 0.5299550 0.5000000 0.4700450), wk = 0.0026882 k( 134) = ( 0.5239640 0.5000000 0.4760360), wk = 0.0026882 k( 135) = ( 0.5179730 0.5000000 0.4820270), wk = 0.0026882 k( 136) = ( 0.5119820 0.5000000 0.4880180), wk = 0.0026882 k( 137) = ( 0.5059910 0.5000000 0.4940090), wk = 0.0026882 k( 138) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026882 k( 139) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026882 k( 140) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0026882 k( 141) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0026882 k( 142) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0026882 k( 143) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0026882 k( 144) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0026882 k( 145) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0026882 k( 146) = ( 0.4313726 0.4313726 0.4313725), wk = 0.0026882 k( 147) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0026882 k( 148) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0026882 k( 149) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0026882 k( 150) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0026882 k( 151) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0026882 k( 152) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0026882 k( 153) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0026882 k( 154) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0026882 k( 155) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0026882 k( 156) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0026882 k( 157) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0026882 k( 158) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0026882 k( 159) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0026882 k( 160) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0026882 k( 161) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0026882 k( 162) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0026882 k( 163) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0026882 k( 164) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0026882 k( 165) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0026882 k( 166) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0026882 k( 167) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0026882 k( 168) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0026882 k( 169) = ( 0.2058823 0.2058823 0.2058824), wk = 0.0026882 k( 170) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0026882 k( 171) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0026882 k( 172) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0026882 k( 173) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0026882 k( 174) = ( 0.1568627 0.1568627 0.1568627), wk = 0.0026882 k( 175) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0026882 k( 176) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0026882 k( 177) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0026882 k( 178) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0026882 k( 179) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0026882 k( 180) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0026882 k( 181) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0026882 k( 182) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0026882 k( 183) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0026882 k( 184) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0026882 k( 185) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0026882 k( 186) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0026882 k( 187) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0026882 k( 188) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0026882 k( 189) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0026882 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026882 k( 192) = ( 0.0060353 0.0000000 -0.0060353), wk = 0.0026882 k( 193) = ( 0.0120706 0.0000000 -0.0120706), wk = 0.0026882 k( 194) = ( 0.0181059 0.0000000 -0.0181059), wk = 0.0026882 k( 195) = ( 0.0241412 0.0000000 -0.0241412), wk = 0.0026882 k( 196) = ( 0.0301765 0.0000000 -0.0301765), wk = 0.0026882 k( 197) = ( 0.0362118 0.0000000 -0.0362118), wk = 0.0026882 k( 198) = ( 0.0422471 0.0000000 -0.0422471), wk = 0.0026882 k( 199) = ( 0.0482824 0.0000000 -0.0482824), wk = 0.0026882 k( 200) = ( 0.0543177 0.0000000 -0.0543177), wk = 0.0026882 k( 201) = ( 0.0603530 0.0000000 -0.0603530), wk = 0.0026882 k( 202) = ( 0.0663884 0.0000000 -0.0663884), wk = 0.0026882 k( 203) = ( 0.0724237 0.0000000 -0.0724237), wk = 0.0026882 k( 204) = ( 0.0784590 0.0000000 -0.0784590), wk = 0.0026882 k( 205) = ( 0.0844943 0.0000000 -0.0844943), wk = 0.0026882 k( 206) = ( 0.0905296 0.0000000 -0.0905296), wk = 0.0026882 k( 207) = ( 0.0965649 0.0000000 -0.0965649), wk = 0.0026882 k( 208) = ( 0.1026002 0.0000000 -0.1026002), wk = 0.0026882 k( 209) = ( 0.1086355 0.0000000 -0.1086355), wk = 0.0026882 k( 210) = ( 0.1146708 0.0000000 -0.1146708), wk = 0.0026882 k( 211) = ( 0.1207061 0.0000000 -0.1207061), wk = 0.0026882 k( 212) = ( 0.1267414 0.0000000 -0.1267414), wk = 0.0026882 k( 213) = ( 0.1327767 0.0000000 -0.1327767), wk = 0.0026882 k( 214) = ( 0.1388120 0.0000000 -0.1388120), wk = 0.0026882 k( 215) = ( 0.1448473 0.0000000 -0.1448473), wk = 0.0026882 k( 216) = ( 0.1508826 0.0000000 -0.1508826), wk = 0.0026882 k( 217) = ( 0.1569179 0.0000000 -0.1569179), wk = 0.0026882 k( 218) = ( 0.1629532 0.0000000 -0.1629532), wk = 0.0026882 k( 219) = ( 0.1689885 0.0000000 -0.1689885), wk = 0.0026882 k( 220) = ( 0.1750239 0.0000000 -0.1750239), wk = 0.0026882 k( 221) = ( 0.1810592 0.0000000 -0.1810592), wk = 0.0026882 k( 222) = ( 0.1870945 0.0000000 -0.1870945), wk = 0.0026882 k( 223) = ( 0.1931298 0.0000000 -0.1931298), wk = 0.0026882 k( 224) = ( 0.1991651 0.0000000 -0.1991651), wk = 0.0026882 k( 225) = ( 0.2052004 0.0000000 -0.2052004), wk = 0.0026882 k( 226) = ( 0.2112357 0.0000000 -0.2112357), wk = 0.0026882 k( 227) = ( 0.2172710 0.0000000 -0.2172710), wk = 0.0026882 k( 228) = ( 0.2233063 0.0000000 -0.2233063), wk = 0.0026882 k( 229) = ( 0.2293416 0.0000000 -0.2293416), wk = 0.0026882 k( 230) = ( 0.2353769 0.0000000 -0.2353769), wk = 0.0026882 k( 231) = ( 0.2414122 0.0000000 -0.2414122), wk = 0.0026882 k( 232) = ( 0.2474475 0.0000000 -0.2474475), wk = 0.0026882 k( 233) = ( 0.2534828 0.0000000 -0.2534828), wk = 0.0026882 k( 234) = ( 0.2595181 0.0000000 -0.2595181), wk = 0.0026882 k( 235) = ( 0.2655534 0.0000000 -0.2655534), wk = 0.0026882 k( 236) = ( 0.2715887 0.0000000 -0.2715887), wk = 0.0026882 k( 237) = ( 0.2776240 0.0000000 -0.2776240), wk = 0.0026882 k( 238) = ( 0.2836593 0.0000000 -0.2836593), wk = 0.0026882 k( 239) = ( 0.2896946 0.0000000 -0.2896947), wk = 0.0026882 k( 240) = ( 0.2957300 0.0000000 -0.2957300), wk = 0.0026882 k( 241) = ( 0.3017653 0.0000000 -0.3017653), wk = 0.0026882 k( 242) = ( 0.3078006 0.0000000 -0.3078006), wk = 0.0026882 k( 243) = ( 0.3138359 0.0000000 -0.3138359), wk = 0.0026882 k( 244) = ( 0.3198712 0.0000000 -0.3198712), wk = 0.0026882 k( 245) = ( 0.3259065 0.0000000 -0.3259065), wk = 0.0026882 k( 246) = ( 0.3319418 0.0000000 -0.3319418), wk = 0.0026882 k( 247) = ( 0.3379771 0.0000000 -0.3379771), wk = 0.0026882 k( 248) = ( 0.3440124 0.0000000 -0.3440124), wk = 0.0026882 k( 249) = ( 0.3500477 0.0000000 -0.3500477), wk = 0.0026882 k( 250) = ( 0.3560830 0.0000000 -0.3560830), wk = 0.0026882 k( 251) = ( 0.3621183 0.0000000 -0.3621183), wk = 0.0026882 k( 252) = ( 0.3681536 0.0000000 -0.3681536), wk = 0.0026882 k( 253) = ( 0.3741889 0.0000000 -0.3741889), wk = 0.0026882 k( 254) = ( 0.6258111 0.3741889 0.0000000), wk = 0.0026882 k( 255) = ( 0.6198201 0.3801799 0.0000000), wk = 0.0026882 k( 256) = ( 0.6138291 0.3861709 0.0000000), wk = 0.0026882 k( 257) = ( 0.6078381 0.3921619 0.0000000), wk = 0.0026882 k( 258) = ( 0.6018471 0.3981529 0.0000000), wk = 0.0026882 k( 259) = ( 0.5958561 0.4041439 0.0000000), wk = 0.0026882 k( 260) = ( 0.5898651 0.4101350 0.0000000), wk = 0.0026882 k( 261) = ( 0.5838741 0.4161260 0.0000000), wk = 0.0026882 k( 262) = ( 0.5778830 0.4221170 0.0000000), wk = 0.0026882 k( 263) = ( 0.5718920 0.4281080 0.0000000), wk = 0.0026882 k( 264) = ( 0.5659010 0.4340990 0.0000000), wk = 0.0026882 k( 265) = ( 0.5599100 0.4400900 0.0000000), wk = 0.0026882 k( 266) = ( 0.5539190 0.4460810 0.0000000), wk = 0.0026882 k( 267) = ( 0.5479280 0.4520720 0.0000000), wk = 0.0026882 k( 268) = ( 0.5419370 0.4580630 0.0000000), wk = 0.0026882 k( 269) = ( 0.5359460 0.4640540 0.0000000), wk = 0.0026882 k( 270) = ( 0.5299550 0.4700450 0.0000000), wk = 0.0026882 k( 271) = ( 0.5239640 0.4760360 0.0000000), wk = 0.0026882 k( 272) = ( 0.5179730 0.4820270 0.0000000), wk = 0.0026882 k( 273) = ( 0.5119820 0.4880180 0.0000000), wk = 0.0026882 k( 274) = ( 0.5059910 0.4940090 0.0000000), wk = 0.0026882 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026882 k( 276) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026882 k( 277) = ( 0.5059910 0.5059910 0.0118275), wk = 0.0026882 k( 278) = ( 0.5119820 0.5119820 0.0236550), wk = 0.0026882 k( 279) = ( 0.5179730 0.5179730 0.0354826), wk = 0.0026882 k( 280) = ( 0.5239640 0.5239640 0.0473101), wk = 0.0026882 k( 281) = ( 0.5299550 0.5299550 0.0591376), wk = 0.0026882 k( 282) = ( 0.5359460 0.5359460 0.0709651), wk = 0.0026882 k( 283) = ( 0.5419370 0.5419370 0.0827926), wk = 0.0026882 k( 284) = ( 0.5479280 0.5479280 0.0946201), wk = 0.0026882 k( 285) = ( 0.5539190 0.5539190 0.1064477), wk = 0.0026882 k( 286) = ( 0.5599100 0.5599100 0.1182752), wk = 0.0026882 k( 287) = ( 0.5659010 0.5659010 0.1301027), wk = 0.0026882 k( 288) = ( 0.5718920 0.5718920 0.1419302), wk = 0.0026882 k( 289) = ( 0.5778830 0.5778831 0.1537577), wk = 0.0026882 k( 290) = ( 0.5838741 0.5838741 0.1655852), wk = 0.0026882 k( 291) = ( 0.5898651 0.5898651 0.1774127), wk = 0.0026882 k( 292) = ( 0.5958561 0.5958561 0.1892403), wk = 0.0026882 k( 293) = ( 0.6018471 0.6018471 0.2010678), wk = 0.0026882 k( 294) = ( 0.6078381 0.6078381 0.2128953), wk = 0.0026882 k( 295) = ( 0.6138291 0.6138291 0.2247228), wk = 0.0026882 k( 296) = ( 0.6198201 0.6198201 0.2365503), wk = 0.0026882 k( 297) = ( 0.6258111 0.6258111 0.2483779), wk = 0.0026882 k( 298) = ( 0.6258111 0.6258111 0.2483779), wk = 0.0026882 k( 299) = ( 0.6224108 0.6224108 0.2551785), wk = 0.0026882 k( 300) = ( 0.6190105 0.6190105 0.2619790), wk = 0.0026882 k( 301) = ( 0.6156102 0.6156102 0.2687796), wk = 0.0026882 k( 302) = ( 0.6122099 0.6122099 0.2755802), wk = 0.0026882 k( 303) = ( 0.6088096 0.6088096 0.2823808), wk = 0.0026882 k( 304) = ( 0.6054093 0.6054093 0.2891814), wk = 0.0026882 k( 305) = ( 0.6020090 0.6020090 0.2959820), wk = 0.0026882 k( 306) = ( 0.5986087 0.5986087 0.3027826), wk = 0.0026882 k( 307) = ( 0.5952084 0.5952084 0.3095832), wk = 0.0026882 k( 308) = ( 0.5918081 0.5918081 0.3163838), wk = 0.0026882 k( 309) = ( 0.5884078 0.5884078 0.3231844), wk = 0.0026882 k( 310) = ( 0.5850075 0.5850075 0.3299850), wk = 0.0026882 k( 311) = ( 0.5816072 0.5816072 0.3367856), wk = 0.0026882 k( 312) = ( 0.5782069 0.5782069 0.3435862), wk = 0.0026882 k( 313) = ( 0.5748066 0.5748066 0.3503868), wk = 0.0026882 k( 314) = ( 0.5714063 0.5714063 0.3571874), wk = 0.0026882 k( 315) = ( 0.5680060 0.5680060 0.3639880), wk = 0.0026882 k( 316) = ( 0.5646057 0.5646057 0.3707886), wk = 0.0026882 k( 317) = ( 0.5612054 0.5612054 0.3775892), wk = 0.0026882 k( 318) = ( 0.5578051 0.5578051 0.3843898), wk = 0.0026882 k( 319) = ( 0.5544048 0.5544048 0.3911904), wk = 0.0026882 k( 320) = ( 0.5510045 0.5510045 0.3979910), wk = 0.0026882 k( 321) = ( 0.5476042 0.5476042 0.4047916), wk = 0.0026882 k( 322) = ( 0.5442039 0.5442039 0.4115922), wk = 0.0026882 k( 323) = ( 0.5408036 0.5408036 0.4183928), wk = 0.0026882 k( 324) = ( 0.5374033 0.5374033 0.4251934), wk = 0.0026882 k( 325) = ( 0.5340030 0.5340030 0.4319940), wk = 0.0026882 k( 326) = ( 0.5306027 0.5306027 0.4387946), wk = 0.0026882 k( 327) = ( 0.5272024 0.5272024 0.4455952), wk = 0.0026882 k( 328) = ( 0.5238021 0.5238021 0.4523958), wk = 0.0026882 k( 329) = ( 0.5204018 0.5204018 0.4591964), wk = 0.0026882 k( 330) = ( 0.5170015 0.5170015 0.4659970), wk = 0.0026882 k( 331) = ( 0.5136012 0.5136012 0.4727976), wk = 0.0026882 k( 332) = ( 0.5102009 0.5102009 0.4795982), wk = 0.0026882 k( 333) = ( 0.5068006 0.5068006 0.4863988), wk = 0.0026882 k( 334) = ( 0.5034003 0.5034003 0.4931994), wk = 0.0026882 k( 335) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026882 k( 336) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0026882 k( 337) = ( 0.5069895 0.0103941 0.0103941), wk = 0.0026882 k( 338) = ( 0.5139790 0.0207883 0.0207883), wk = 0.0026882 k( 339) = ( 0.5209685 0.0311824 0.0311824), wk = 0.0026882 k( 340) = ( 0.5279580 0.0415765 0.0415766), wk = 0.0026882 k( 341) = ( 0.5349475 0.0519707 0.0519707), wk = 0.0026882 k( 342) = ( 0.5419370 0.0623648 0.0623648), wk = 0.0026882 k( 343) = ( 0.5489265 0.0727590 0.0727590), wk = 0.0026882 k( 344) = ( 0.5559160 0.0831531 0.0831531), wk = 0.0026882 k( 345) = ( 0.5629055 0.0935472 0.0935472), wk = 0.0026882 k( 346) = ( 0.5698950 0.1039414 0.1039414), wk = 0.0026882 k( 347) = ( 0.5768846 0.1143355 0.1143355), wk = 0.0026882 k( 348) = ( 0.5838741 0.1247296 0.1247296), wk = 0.0026882 k( 349) = ( 0.5908636 0.1351238 0.1351238), wk = 0.0026882 k( 350) = ( 0.5978531 0.1455179 0.1455179), wk = 0.0026882 k( 351) = ( 0.6048426 0.1559121 0.1559121), wk = 0.0026882 k( 352) = ( 0.6118321 0.1663062 0.1663062), wk = 0.0026882 k( 353) = ( 0.6188216 0.1767003 0.1767003), wk = 0.0026882 k( 354) = ( 0.6258111 0.1870945 0.1870945), wk = 0.0026882 k( 355) = ( 0.6328006 0.1974886 0.1974886), wk = 0.0026882 k( 356) = ( 0.6397901 0.2078827 0.2078827), wk = 0.0026882 k( 357) = ( 0.6467796 0.2182769 0.2182769), wk = 0.0026882 k( 358) = ( 0.6537691 0.2286710 0.2286710), wk = 0.0026882 k( 359) = ( 0.6607586 0.2390652 0.2390652), wk = 0.0026882 k( 360) = ( 0.6677481 0.2494593 0.2494593), wk = 0.0026882 k( 361) = ( 0.6747376 0.2598534 0.2598534), wk = 0.0026882 k( 362) = ( 0.6817271 0.2702476 0.2702476), wk = 0.0026882 k( 363) = ( 0.6887166 0.2806417 0.2806417), wk = 0.0026882 k( 364) = ( 0.6957061 0.2910358 0.2910358), wk = 0.0026882 k( 365) = ( 0.7026956 0.3014300 0.3014300), wk = 0.0026882 k( 366) = ( 0.7096851 0.3118241 0.3118241), wk = 0.0026882 k( 367) = ( 0.7166746 0.3222182 0.3222182), wk = 0.0026882 k( 368) = ( 0.7236641 0.3326124 0.3326124), wk = 0.0026882 k( 369) = ( 0.7306536 0.3430065 0.3430065), wk = 0.0026882 k( 370) = ( 0.7376431 0.3534007 0.3534006), wk = 0.0026882 k( 371) = ( 0.7446327 0.3637948 0.3637948), wk = 0.0026882 k( 372) = ( 0.7516221 0.3741889 0.3741889), wk = 0.0026882 Dense grid: 20383 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10849 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 90, 26) NL pseudopotentials 0.05 Mb ( 45, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 637) G-vector shells 0.00 Mb ( 509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 90, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./ZnS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.3 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.2 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.5 secs Computing kpt #: 15 total cpu time spent up to now is 4.6 secs Computing kpt #: 16 total cpu time spent up to now is 4.7 secs Computing 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total cpu time spent up to now is 43.7 secs Computing kpt #: 342 total cpu time spent up to now is 43.8 secs Computing kpt #: 343 total cpu time spent up to now is 43.9 secs Computing kpt #: 344 total cpu time spent up to now is 44.0 secs Computing kpt #: 345 total cpu time spent up to now is 44.1 secs Computing kpt #: 346 total cpu time spent up to now is 44.2 secs Computing kpt #: 347 total cpu time spent up to now is 44.4 secs Computing kpt #: 348 total cpu time spent up to now is 44.5 secs Computing kpt #: 349 total cpu time spent up to now is 44.6 secs Computing kpt #: 350 total cpu time spent up to now is 44.7 secs Computing kpt #: 351 total cpu time spent up to now is 44.8 secs Computing kpt #: 352 total cpu time spent up to now is 44.9 secs Computing kpt #: 353 total cpu time spent up to now is 45.0 secs Computing kpt #: 354 total cpu time spent up to now is 45.1 secs Computing kpt #: 355 total cpu time spent up to now is 45.3 secs Computing kpt #: 356 total cpu time spent up to now is 45.4 secs Computing kpt #: 357 total cpu time spent up to now is 45.5 secs Computing kpt #: 358 total cpu time spent up to now is 45.6 secs Computing kpt #: 359 total cpu time spent up to now is 45.7 secs Computing kpt #: 360 total cpu time spent up to now is 45.8 secs Computing kpt #: 361 total cpu time spent up to now is 46.0 secs Computing kpt #: 362 total cpu time spent up to now is 46.1 secs Computing kpt #: 363 total cpu time spent up to now is 46.2 secs Computing kpt #: 364 total cpu time spent up to now is 46.3 secs Computing kpt #: 365 total cpu time spent up to now is 46.4 secs Computing kpt #: 366 total cpu time spent up to now is 46.5 secs Computing kpt #: 367 total cpu time spent up to now is 46.7 secs Computing kpt #: 368 total cpu time spent up to now is 46.8 secs Computing kpt #: 369 total cpu time spent up to now is 46.9 secs Computing kpt #: 370 total cpu time spent up to now is 47.0 secs Computing kpt #: 371 total cpu time spent up to now is 47.2 secs Computing kpt #: 372 total cpu time spent up to now is 47.3 secs ethr = 5.56E-11, avg # of iterations = 16.0 total cpu time spent up to now is 47.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.3395 -7.3395 -0.7242 -0.7242 -0.5626 -0.5626 -0.3258 -0.3258 0.0506 0.0506 0.0791 0.0791 5.7869 5.7869 5.8188 5.8188 5.9721 5.9721 8.0846 8.0846 12.2622 12.2622 12.4038 12.4038 12.4145 12.4145 k = 0.0098-0.0058-0.0041 ( 1363 PWs) bands (ev): -7.3387 -7.3387 -0.7243 -0.7239 -0.5644 -0.5607 -0.3262 -0.3253 0.0489 0.0523 0.0788 0.0794 5.7812 5.7814 5.8138 5.8140 5.9704 5.9705 8.0930 8.0933 12.2484 12.2765 12.3870 12.4079 12.4202 12.4255 k = 0.0196-0.0115-0.0081 ( 1363 PWs) bands (ev): -7.3364 -7.3364 -0.7242 -0.7234 -0.5661 -0.5586 -0.3264 -0.3245 0.0471 0.0538 0.0785 0.0797 5.7598 5.7600 5.8035 5.8041 5.9660 5.9663 8.1181 8.1188 12.2347 12.2921 12.3680 12.4105 12.4312 12.4426 k = 0.0294-0.0173-0.0122 ( 1363 PWs) bands (ev): -7.3326 -7.3325 -0.7239 -0.7226 -0.5676 -0.5564 -0.3263 -0.3235 0.0453 0.0552 0.0781 0.0801 5.7178 5.7178 5.7931 5.7942 5.9597 5.9606 8.1585 8.1596 12.2204 12.3092 12.3486 12.4179 12.4459 12.4601 k = 0.0392-0.0230-0.0162 ( 1365 PWs) bands (ev): -7.3272 -7.3272 -0.7234 -0.7217 -0.5690 -0.5540 -0.3261 -0.3224 0.0435 0.0564 0.0777 0.0805 5.6570 5.6573 5.7821 5.7836 5.9524 5.9538 8.2122 8.2136 12.2054 12.3210 12.3362 12.4306 12.4639 12.4779 k = 0.0490-0.0288-0.0203 ( 1365 PWs) bands (ev): -7.3203 -7.3202 -0.7226 -0.7205 -0.5702 -0.5515 -0.3257 -0.3210 0.0416 0.0574 0.0772 0.0811 5.5807 5.5815 5.7693 5.7712 5.9441 5.9462 8.2768 8.2786 12.1897 12.3042 12.3543 12.4487 12.4850 12.4963 k = 0.0588-0.0346-0.0244 ( 1365 PWs) bands (ev): -7.3119 -7.3118 -0.7217 -0.7191 -0.5713 -0.5489 -0.3250 -0.3194 0.0398 0.0581 0.0766 0.0818 5.4917 5.4929 5.7543 5.7566 5.9351 5.9379 8.3499 8.3522 12.1735 12.2834 12.3786 12.4717 12.5092 12.5157 k = 0.0686-0.0403-0.0284 ( 1361 PWs) bands (ev): -7.3020 -7.3019 -0.7205 -0.7176 -0.5722 -0.5460 -0.3242 -0.3176 0.0380 0.0586 0.0761 0.0829 5.3923 5.3938 5.7371 5.7398 5.9251 5.9286 8.4294 8.4321 12.1574 12.2627 12.4052 12.4989 12.5366 12.5367 k = 0.0784-0.0461-0.0325 ( 1359 PWs) bands (ev): -7.2906 -7.2906 -0.7191 -0.7158 -0.5728 -0.5430 -0.3232 -0.3156 0.0362 0.0588 0.0755 0.0841 5.2844 5.2862 5.7176 5.7207 5.9143 5.9184 8.5133 8.5163 12.1420 12.2429 12.4335 12.5287 12.5603 12.5678 k = 0.0882-0.0518-0.0365 ( 1357 PWs) bands (ev): -7.2778 -7.2778 -0.7176 -0.7140 -0.5733 -0.5398 -0.3220 -0.3134 0.0345 0.0586 0.0748 0.0855 5.1696 5.1717 5.6961 5.6996 5.9025 5.9073 8.5997 8.6030 12.1278 12.2248 12.4627 12.5580 12.5898 12.6026 k = 0.0980-0.0576-0.0406 ( 1357 PWs) bands (ev): -7.2636 -7.2636 -0.7159 -0.7119 -0.5736 -0.5364 -0.3206 -0.3110 0.0327 0.0582 0.0742 0.0872 5.0492 5.0515 5.6725 5.6764 5.8899 5.8952 8.6870 8.6907 12.1157 12.2089 12.4924 12.5842 12.6271 12.6413 k = 0.1078-0.0634-0.0447 ( 1359 PWs) bands (ev): -7.2480 -7.2480 -0.7140 -0.7097 -0.5736 -0.5327 -0.3191 -0.3085 0.0310 0.0576 0.0735 0.0890 4.9244 4.9268 5.6471 5.6514 5.8764 5.8822 8.7740 8.7779 12.1065 12.1962 12.5219 12.6083 12.6708 12.6840 k = 0.1176-0.0691-0.0487 ( 1357 PWs) bands (ev): -7.2311 -7.2310 -0.7119 -0.7074 -0.5734 -0.5289 -0.3173 -0.3057 0.0294 0.0567 0.0729 0.0911 4.7959 4.7985 5.6199 5.6246 5.8620 5.8683 8.8594 8.8634 12.1009 12.1873 12.5510 12.6316 12.7189 12.7304 k = 0.1275-0.0749-0.0528 ( 1357 PWs) bands (ev): -7.2129 -7.2128 -0.7097 -0.7049 -0.5729 -0.5248 -0.3155 -0.3027 0.0277 0.0556 0.0723 0.0933 4.6646 4.6673 5.5912 5.5962 5.8469 5.8537 8.9420 8.9461 12.0997 12.1831 12.5794 12.6545 12.7706 12.7803 k = 0.1373-0.0806-0.0568 ( 1354 PWs) bands (ev): -7.1934 -7.1933 -0.7073 -0.7022 -0.5722 -0.5205 -0.3134 -0.2995 0.0262 0.0544 0.0717 0.0956 4.5311 4.5338 5.5609 5.5663 5.8311 5.8383 9.0208 9.0249 12.1036 12.1841 12.6069 12.6772 12.8249 12.8331 k = 0.1471-0.0864-0.0609 ( 1354 PWs) bands (ev): -7.1727 -7.1726 -0.7047 -0.6994 -0.5712 -0.5159 -0.3113 -0.2961 0.0247 0.0531 0.0712 0.0981 4.3959 4.3986 5.5294 5.5352 5.8147 5.8222 9.0951 9.0989 12.1133 12.1910 12.6335 12.6995 12.8815 12.8884 k = 0.1569-0.0922-0.0649 ( 1356 PWs) bands (ev): -7.1508 -7.1507 -0.7019 -0.6964 -0.5699 -0.5111 -0.3090 -0.2925 0.0231 0.0516 0.0708 0.1007 4.2593 4.2620 5.4968 5.5028 5.7977 5.8056 9.1640 9.1675 12.1292 12.2042 12.6591 12.7215 12.9396 12.9456 k = 0.1667-0.0979-0.0690 ( 1356 PWs) bands (ev): -7.1278 -7.1278 -0.6989 -0.6932 -0.5684 -0.5060 -0.3066 -0.2887 0.0217 0.0501 0.0705 0.1034 4.1219 4.1245 5.4632 5.4695 5.7802 5.7884 9.2268 9.2300 12.1516 12.2241 12.6838 12.7431 12.9987 13.0040 k = 0.1765-0.1037-0.0731 ( 1354 PWs) bands (ev): -7.1038 -7.1038 -0.6956 -0.6898 -0.5666 -0.5006 -0.3041 -0.2848 0.0203 0.0485 0.0703 0.1062 3.9840 3.9864 5.4288 5.4354 5.7623 5.7708 9.2833 9.2860 12.1805 12.2504 12.7078 12.7645 13.0583 13.0630 k = 0.1863-0.1094-0.0771 ( 1353 PWs) bands (ev): -7.0788 -7.0788 -0.6921 -0.6861 -0.5645 -0.4950 -0.3014 -0.2806 0.0189 0.0469 0.0703 0.1090 3.8458 3.8481 5.3937 5.4005 5.7441 5.7529 9.3331 9.3351 12.2154 12.2828 12.7316 12.7859 13.1177 13.1220 k = 0.1961-0.1152-0.0812 ( 1354 PWs) bands (ev): -7.0529 -7.0529 -0.6882 -0.6822 -0.5622 -0.4892 -0.2987 -0.2762 0.0175 0.0452 0.0704 0.1119 3.7076 3.7097 5.3581 5.3651 5.7256 5.7346 9.3760 9.3773 12.2557 12.3204 12.7560 12.8081 13.1762 13.1803 k = 0.2059-0.1210-0.0852 ( 1354 PWs) bands (ev): -7.0262 -7.0261 -0.6840 -0.6779 -0.5597 -0.4832 -0.2959 -0.2716 0.0161 0.0436 0.0708 0.1149 3.5698 3.5716 5.3221 5.3293 5.7070 5.7162 9.4122 9.4128 12.2999 12.3616 12.7823 12.8321 13.2334 13.2373 k = 0.2157-0.1267-0.0893 ( 1356 PWs) bands (ev): -6.9987 -6.9986 -0.6795 -0.6734 -0.5570 -0.4769 -0.2930 -0.2669 0.0148 0.0419 0.0714 0.1180 3.4324 3.4340 5.2858 5.2932 5.6882 5.6976 9.4416 9.4418 12.3460 12.4040 12.8124 12.8593 13.2884 13.2922 k = 0.2255-0.1325-0.0934 ( 1356 PWs) bands (ev): -6.9705 -6.9704 -0.6744 -0.6685 -0.5541 -0.4704 -0.2900 -0.2620 0.0135 0.0403 0.0722 0.1211 3.2958 3.2970 5.2495 5.2571 5.6694 5.6789 9.4643 9.4652 12.3915 12.4446 12.8489 12.8920 13.3407 13.3445 k = 0.2353-0.1382-0.0974 ( 1354 PWs) bands (ev): -6.9417 -6.9417 -0.6689 -0.6632 -0.5509 -0.4636 -0.2870 -0.2569 0.0123 0.0388 0.0733 0.1243 3.1601 3.1609 5.2133 5.2209 5.6507 5.6602 9.4813 9.4830 12.4332 12.4802 12.8945 12.9325 13.3898 13.3934 k = 0.2451-0.1440-0.1015 ( 1354 PWs) bands (ev): -6.9125 -6.9124 -0.6629 -0.6575 -0.5477 -0.4566 -0.2839 -0.2517 0.0111 0.0373 0.0746 0.1276 3.0255 3.0259 5.1771 5.1848 5.6321 5.6417 9.4932 9.4955 12.4684 12.5080 12.9513 12.9830 13.4350 13.4386 k = 0.2549-0.1497-0.1055 ( 1355 PWs) bands (ev): -6.8828 -6.8828 -0.6563 -0.6514 -0.5442 -0.4495 -0.2808 -0.2463 0.0099 0.0360 0.0761 0.1308 2.8922 2.8922 5.1413 5.1491 5.6136 5.6232 9.5004 9.5034 12.4950 12.5270 13.0198 13.0450 13.4760 13.4796 k = 0.2647-0.1555-0.1096 ( 1355 PWs) bands (ev): -6.8529 -6.8528 -0.6491 -0.6448 -0.5407 -0.4420 -0.2775 -0.2408 0.0088 0.0347 0.0780 0.1341 2.7599 2.7604 5.1059 5.1137 5.5954 5.6049 9.5037 9.5072 12.5127 12.5376 13.0989 13.1181 13.5124 13.5159 k = 0.2745-0.1613-0.1137 ( 1356 PWs) bands (ev): -6.8227 -6.8227 -0.6412 -0.6377 -0.5370 -0.4343 -0.2743 -0.2351 0.0077 0.0336 0.0800 0.1374 2.6291 2.6303 5.0710 5.0788 5.5774 5.5870 9.5036 9.5076 12.5221 12.5409 13.1868 13.2012 13.5441 13.5476 k = 0.2843-0.1670-0.1177 ( 1357 PWs) bands (ev): -6.7925 -6.7925 -0.6326 -0.6303 -0.5331 -0.4263 -0.2709 -0.2293 0.0067 0.0327 0.0823 0.1408 2.5002 2.5019 5.0368 5.0445 5.5599 5.5693 9.5007 9.5050 12.5244 12.5385 13.2816 13.2922 13.5709 13.5744 k = 0.2941-0.1728-0.1218 ( 1357 PWs) bands (ev): -6.7624 -6.7624 -0.6234 -0.6224 -0.5291 -0.4180 -0.2674 -0.2233 0.0058 0.0319 0.0848 0.1442 2.3731 2.3756 5.0033 5.0110 5.5427 5.5520 9.4954 9.5000 12.5211 12.5315 13.3814 13.3894 13.5931 13.5966 k = 0.3039-0.1785-0.1258 ( 1355 PWs) bands (ev): -6.7324 -6.7324 -0.6141 -0.6135 -0.5248 -0.4092 -0.2638 -0.2172 0.0050 0.0314 0.0876 0.1476 2.2481 2.2513 4.9707 4.9782 5.5260 5.5352 9.4881 9.4930 12.5134 12.5209 13.4844 13.4906 13.6109 13.6145 k = 0.3137-0.1843-0.1299 ( 1355 PWs) bands (ev): -6.7027 -6.7027 -0.6055 -0.6031 -0.5203 -0.3999 -0.2601 -0.2110 0.0044 0.0311 0.0905 0.1510 2.1252 2.1294 4.9390 4.9464 5.5099 5.5188 9.4795 9.4844 12.5024 12.5077 13.5864 13.5924 13.6267 13.6313 k = 0.3235-0.1901-0.1340 ( 1355 PWs) bands (ev): -6.6734 -6.6734 -0.5967 -0.5921 -0.5153 -0.3900 -0.2563 -0.2047 0.0039 0.0311 0.0936 0.1544 2.0047 2.0098 4.9084 4.9156 5.4943 5.5030 9.4696 9.4747 12.4888 12.4925 13.6310 13.6318 13.7017 13.7030 k = 0.3333-0.1958-0.1380 ( 1354 PWs) bands (ev): -6.6447 -6.6447 -0.5878 -0.5809 -0.5096 -0.3795 -0.2523 -0.1982 0.0036 0.0314 0.0969 0.1579 1.8867 1.8928 4.8789 4.8859 5.4793 5.4877 9.4590 9.4641 12.4734 12.4758 13.6377 13.6394 13.8062 13.8079 k = 0.3431-0.2016-0.1421 ( 1353 PWs) bands (ev): -6.6166 -6.6166 -0.5789 -0.5698 -0.5030 -0.3683 -0.2479 -0.1916 0.0036 0.0321 0.1003 0.1614 1.7713 1.7785 4.8507 4.8574 5.4649 5.4731 9.4480 9.4530 12.4567 12.4581 13.6407 13.6425 13.9110 13.9125 k = 0.3529-0.2073-0.1461 ( 1349 PWs) bands (ev): -6.5894 -6.5894 -0.5702 -0.5592 -0.4950 -0.3563 -0.2431 -0.1849 0.0039 0.0333 0.1039 0.1650 1.6586 1.6671 4.8237 4.8302 5.4513 5.4591 9.4366 9.4415 12.4392 12.4399 13.6411 13.6428 14.0138 14.0151 k = 0.3627-0.2131-0.1502 ( 1351 PWs) bands (ev): -6.5631 -6.5631 -0.5617 -0.5497 -0.4853 -0.3438 -0.2377 -0.1780 0.0045 0.0348 0.1076 0.1687 1.5487 1.5587 4.7981 4.8043 5.4384 5.4458 9.4252 9.4300 12.4214 12.4215 13.6393 13.6409 14.1136 14.1147 k = 0.3725-0.2189-0.1543 ( 1354 PWs) bands (ev): -6.5379 -6.5379 -0.5537 -0.5414 -0.4735 -0.3309 -0.2313 -0.1710 0.0055 0.0369 0.1113 0.1725 1.4419 1.4534 4.7740 4.7799 5.4262 5.4333 9.4140 9.4186 12.4033 12.4035 13.6358 13.6372 14.2093 14.2103 k = 0.3824-0.2246-0.1583 ( 1353 PWs) bands (ev): -6.5139 -6.5139 -0.5463 -0.5346 -0.4598 -0.3182 -0.2234 -0.1638 0.0071 0.0395 0.1152 0.1766 1.3382 1.3514 4.7514 4.7570 5.4149 5.4215 9.4031 9.4075 12.3854 12.3859 13.6310 13.6324 14.3003 14.3011 k = 0.3922-0.2304-0.1624 ( 1351 PWs) bands (ev): -6.4913 -6.4912 -0.5395 -0.5290 -0.4445 -0.3064 -0.2135 -0.1564 0.0094 0.0429 0.1193 0.1811 1.2378 1.2529 4.7304 4.7356 5.4044 5.4106 9.3927 9.3968 12.3682 12.3689 13.6254 13.6266 14.3856 14.3864 k = 0.4020-0.2361-0.1664 ( 1351 PWs) bands (ev): -6.4701 -6.4701 -0.5334 -0.5244 -0.4280 -0.2961 -0.2011 -0.1488 0.0127 0.0470 0.1236 0.1861 1.1408 1.1579 4.7110 4.7158 5.3947 5.4004 9.3828 9.3866 12.3519 12.3527 13.6192 13.6203 14.4648 14.4655 k = 0.4118-0.2419-0.1705 ( 1351 PWs) bands (ev): -6.4505 -6.4505 -0.5280 -0.5207 -0.4109 -0.2879 -0.1862 -0.1411 0.0173 0.0518 0.1282 0.1919 1.0474 1.0668 4.6933 4.6977 5.3859 5.3911 9.3737 9.3772 12.3366 12.3375 13.6128 13.6137 14.5372 14.5378 k = 0.4216-0.2477-0.1746 ( 1354 PWs) bands (ev): -6.4327 -6.4327 -0.5233 -0.5176 -0.3936 -0.2819 -0.1694 -0.1333 0.0236 0.0574 0.1334 0.1988 0.9578 0.9797 4.6774 4.6814 5.3781 5.3827 9.3653 9.3684 12.3225 12.3234 13.6064 13.6072 14.6024 14.6029 k = 0.4314-0.2534-0.1786 ( 1354 PWs) bands (ev): -6.4167 -6.4166 -0.5193 -0.5150 -0.3766 -0.2780 -0.1518 -0.1256 0.0321 0.0638 0.1396 0.2073 0.8723 0.8969 4.6633 4.6668 5.3711 5.3752 9.3578 9.3606 12.3098 12.3107 13.6003 13.6009 14.6601 14.6605 k = 0.4412-0.2592-0.1827 ( 1354 PWs) bands (ev): -6.4025 -6.4025 -0.5160 -0.5129 -0.3604 -0.2758 -0.1350 -0.1182 0.0431 0.0705 0.1475 0.2177 0.7912 0.8186 4.6510 4.6541 5.3651 5.3687 9.3511 9.3536 12.2986 12.2994 13.5946 13.5951 14.7101 14.7105 k = 0.4510-0.2649-0.1867 ( 1352 PWs) bands (ev): -6.3904 -6.3904 -0.5133 -0.5111 -0.3452 -0.2751 -0.1203 -0.1111 0.0559 0.0773 0.1584 0.2307 0.7151 0.7453 4.6406 4.6432 5.3600 5.3630 9.3455 9.3475 12.2889 12.2896 13.5895 13.5899 14.7523 14.7526 k = 0.4608-0.2707-0.1908 ( 1352 PWs) bands (ev): -6.3804 -6.3804 -0.5111 -0.5096 -0.3313 -0.2757 -0.1085 -0.1049 0.0691 0.0837 0.1740 0.2462 0.6450 0.6776 4.6321 4.6342 5.3559 5.3583 9.3409 9.3425 12.2809 12.2815 13.5851 13.5855 14.7868 14.7870 k = 0.4706-0.2765-0.1948 ( 1359 PWs) bands (ev): -6.3726 -6.3726 -0.5096 -0.5086 -0.3191 -0.2778 -0.1001 -0.0995 0.0805 0.0891 0.1957 0.2633 0.5826 0.6163 4.6255 4.6271 5.3528 5.3546 9.3373 9.3385 12.2746 12.2751 13.5817 13.5819 14.8134 14.8136 k = 0.4804-0.2822-0.1989 ( 1358 PWs) bands (ev): -6.3670 -6.3670 -0.5084 -0.5078 -0.3084 -0.2811 -0.0953 -0.0947 0.0887 0.0931 0.2231 0.2791 0.5321 0.5631 4.6209 4.6219 5.3506 5.3518 9.3348 9.3356 12.2701 12.2705 13.5791 13.5793 14.8324 14.8326 k = 0.4902-0.2880-0.2030 ( 1358 PWs) bands (ev): -6.3636 -6.3636 -0.5077 -0.5074 -0.2993 -0.2857 -0.0925 -0.0919 0.0936 0.0954 0.2527 0.2863 0.5009 0.5214 4.6182 4.6187 5.3494 5.3500 9.3333 9.3337 12.2675 12.2676 13.5776 13.5777 14.8438 14.8439 k = 0.5000-0.2937-0.2070 ( 1360 PWs) bands (ev): -6.3624 -6.3624 -0.5074 -0.5074 -0.2918 -0.2918 -0.0913 -0.0913 0.0957 0.0957 0.2770 0.2770 0.4977 0.4977 4.6175 4.6175 5.3492 5.3492 9.3330 9.3330 12.2666 12.2666 13.5771 13.5771 14.8476 14.8476 k = 0.5000-0.2937-0.2070 ( 1360 PWs) bands (ev): -6.3624 -6.3624 -0.5074 -0.5074 -0.2918 -0.2918 -0.0913 -0.0913 0.0957 0.0957 0.2770 0.2770 0.4977 0.4977 4.6175 4.6175 5.3492 5.3492 9.3330 9.3330 12.2666 12.2666 13.5771 13.5771 14.8476 14.8476 k = 0.5000-0.2869-0.2168 ( 1358 PWs) bands (ev): -6.3621 -6.3619 -0.5094 -0.5049 -0.2959 -0.2874 -0.0929 -0.0897 0.0904 0.1004 0.2713 0.2834 0.4960 0.5012 4.6108 4.6129 5.3474 5.3485 9.3384 9.3391 12.2682 12.2711 13.5674 13.5707 14.8497 14.8525 k = 0.5000-0.2800-0.2265 ( 1358 PWs) bands (ev): -6.3609 -6.3606 -0.5111 -0.5021 -0.2998 -0.2827 -0.0947 -0.0883 0.0846 0.1043 0.2666 0.2905 0.4961 0.5062 4.5932 4.5973 5.3431 5.3453 9.3551 9.3566 12.2758 12.2817 13.5423 13.5487 14.8581 14.8635 k = 0.5000-0.2732-0.2362 ( 1360 PWs) bands (ev): -6.3590 -6.3585 -0.5124 -0.4989 -0.3034 -0.2779 -0.0966 -0.0872 0.0785 0.1076 0.2629 0.2980 0.4982 0.5128 4.5648 4.5709 5.3362 5.3395 9.3829 9.3850 12.2892 12.2982 13.5038 13.5129 14.8711 14.8787 k = 0.5000-0.2663-0.2460 ( 1360 PWs) bands (ev): -6.3562 -6.3556 -0.5133 -0.4954 -0.3066 -0.2728 -0.0985 -0.0863 0.0722 0.1099 0.2603 0.3056 0.5023 0.5210 4.5263 4.5343 5.3268 5.3312 9.4210 9.4238 12.3083 12.3204 13.4544 13.4662 14.8862 14.8957 k = 0.5000-0.2594-0.2557 ( 1360 PWs) bands (ev): -6.3526 -6.3519 -0.5138 -0.4916 -0.3095 -0.2677 -0.1005 -0.0857 0.0657 0.1115 0.2587 0.3131 0.5088 0.5308 4.4784 4.4881 5.3149 5.3203 9.4686 9.4721 12.3326 12.3479 13.3972 13.4116 14.9007 14.9118 k = 0.5000-0.2526-0.2654 ( 1356 PWs) bands (ev): -6.3483 -6.3474 -0.5139 -0.4875 -0.3120 -0.2623 -0.1023 -0.0854 0.0592 0.1123 0.2582 0.3203 0.5176 0.5421 4.4220 4.4332 5.3005 5.3068 9.5249 9.5289 12.3614 12.3802 13.3353 13.3523 14.9124 14.9248 k = 0.5000-0.2457-0.2751 ( 1358 PWs) bands (ev): -6.3432 -6.3422 -0.5136 -0.4832 -0.3142 -0.2569 -0.1042 -0.0854 0.0528 0.1124 0.2585 0.3270 0.5288 0.5550 4.3579 4.3706 5.2835 5.2907 9.5886 9.5931 12.3938 12.4162 13.2720 13.2916 14.9193 14.9328 k = 0.5000-0.2389-0.2849 ( 1358 PWs) bands (ev): -6.3374 -6.3363 -0.5130 -0.4787 -0.3161 -0.2515 -0.1059 -0.0857 0.0466 0.1118 0.2595 0.3332 0.5425 0.5695 4.2872 4.3011 5.2639 5.2720 9.6586 9.6636 12.4278 12.4540 13.2108 13.2334 14.9202 14.9348 k = 0.5000-0.2320-0.2946 ( 1358 PWs) bands (ev): -6.3309 -6.3296 -0.5120 -0.4740 -0.3176 -0.2460 -0.1075 -0.0863 0.0406 0.1107 0.2612 0.3388 0.5586 0.5856 4.2107 4.2257 5.2418 5.2507 9.7339 9.7393 12.4608 12.4909 13.1561 13.1818 14.9145 14.9302 k = 0.5000-0.2251-0.3043 ( 1354 PWs) bands (ev): -6.3237 -6.3223 -0.5107 -0.4691 -0.3187 -0.2404 -0.1088 -0.0873 0.0350 0.1092 0.2634 0.3439 0.5770 0.6034 4.1295 4.1454 5.2171 5.2268 9.8132 9.8190 12.4888 12.5221 13.1137 13.1421 14.9023 14.9192 k = 0.5000-0.2183-0.3141 ( 1352 PWs) bands (ev): -6.3159 -6.3144 -0.5090 -0.4640 -0.3196 -0.2349 -0.1100 -0.0885 0.0297 0.1073 0.2659 0.3485 0.5974 0.6229 4.0444 4.0611 5.1899 5.2003 9.8956 9.9017 12.5064 12.5414 13.0903 13.1204 14.8840 14.9023 k = 0.5000-0.2114-0.3238 ( 1352 PWs) bands (ev): -6.3075 -6.3058 -0.5071 -0.4589 -0.3201 -0.2295 -0.1109 -0.0900 0.0248 0.1052 0.2687 0.3528 0.6197 0.6440 3.9564 3.9736 5.1600 5.1712 9.9800 9.9864 12.5091 12.5431 13.0923 13.1217 14.8605 14.8806 k = 0.5000-0.2046-0.3335 ( 1348 PWs) bands (ev): -6.2985 -6.2968 -0.5049 -0.4537 -0.3204 -0.2242 -0.1116 -0.0916 0.0202 0.1028 0.2718 0.3569 0.6437 0.6669 3.8661 3.8838 5.1276 5.1394 10.0656 10.0720 12.4954 12.5259 13.1209 13.1475 14.8333 14.8555 k = 0.5000-0.1977-0.3433 ( 1350 PWs) bands (ev): -6.2891 -6.2872 -0.5026 -0.4486 -0.3206 -0.2190 -0.1119 -0.0934 0.0161 0.1002 0.2749 0.3609 0.6691 0.6914 3.7745 3.7924 5.0926 5.1051 10.1514 10.1578 12.4679 12.4939 13.1716 13.1949 14.8041 14.8288 k = 0.5000-0.1909-0.3530 ( 1346 PWs) bands (ev): -6.2792 -6.2772 -0.5000 -0.4433 -0.3205 -0.2139 -0.1120 -0.0952 0.0123 0.0976 0.2781 0.3649 0.6957 0.7176 3.6821 3.7002 5.0550 5.0682 10.2368 10.2431 12.4314 12.4529 13.2375 13.2583 14.7750 14.8027 k = 0.5000-0.1840-0.3627 ( 1352 PWs) bands (ev): -6.2689 -6.2668 -0.4974 -0.4382 -0.3204 -0.2092 -0.1119 -0.0969 0.0089 0.0948 0.2814 0.3690 0.7235 0.7454 3.5897 3.6078 5.0150 5.0288 10.3211 10.3271 12.3899 12.4079 13.3121 13.3319 14.7487 14.7801 k = 0.5000-0.1771-0.3725 ( 1354 PWs) bands (ev): -6.2583 -6.2561 -0.4946 -0.4331 -0.3202 -0.2047 -0.1116 -0.0982 0.0059 0.0919 0.2848 0.3732 0.7522 0.7746 3.4979 3.5159 4.9725 4.9868 10.4037 10.4093 12.3469 12.3623 13.3895 13.4100 14.7284 14.7641 k = 0.5000-0.1703-0.3822 ( 1354 PWs) bands (ev): -6.2473 -6.2451 -0.4917 -0.4280 -0.3199 -0.2005 -0.1114 -0.0988 0.0032 0.0891 0.2883 0.3776 0.7816 0.8050 3.4073 3.4251 4.9275 4.9424 10.4841 10.4892 12.3044 12.3185 13.4644 13.4870 14.7182 14.7585 k = 0.5000-0.1634-0.3919 ( 1354 PWs) bands (ev): -6.2362 -6.2339 -0.4889 -0.4230 -0.3198 -0.1968 -0.1114 -0.0986 0.0009 0.0863 0.2918 0.3823 0.8118 0.8365 3.3186 3.3361 4.8802 4.8957 10.5619 10.5664 12.2640 12.2778 13.5317 13.5573 14.7225 14.7674 k = 0.5000-0.1566-0.4017 ( 1350 PWs) bands (ev): -6.2249 -6.2225 -0.4861 -0.4182 -0.3196 -0.1936 -0.1118 -0.0973 -0.0011 0.0835 0.2955 0.3874 0.8426 0.8688 3.2322 3.2494 4.8306 4.8466 10.6366 10.6407 12.2266 12.2412 13.5867 13.6156 14.7456 14.7944 k = 0.5000-0.1497-0.4114 ( 1348 PWs) bands (ev): -6.2136 -6.2111 -0.4834 -0.4134 -0.3195 -0.1909 -0.1123 -0.0951 -0.0027 0.0808 0.2994 0.3927 0.8737 0.9016 3.1489 3.1656 4.7788 4.7952 10.7076 10.7118 12.1931 12.2091 13.6264 13.6579 14.7903 14.8416 k = 0.5000-0.1428-0.4211 ( 1344 PWs) bands (ev): -6.2022 -6.1997 -0.4808 -0.4089 -0.3196 -0.1889 -0.1128 -0.0922 -0.0040 0.0783 0.3035 0.3985 0.9050 0.9345 3.0690 3.0853 4.7249 4.7417 10.7747 10.7795 12.1640 12.1817 13.6500 13.6829 14.8564 14.9081 k = 0.5000-0.1360-0.4308 ( 1348 PWs) bands (ev): -6.1909 -6.1883 -0.4785 -0.4046 -0.3199 -0.1876 -0.1132 -0.0888 -0.0051 0.0759 0.3077 0.4046 0.9363 0.9674 2.9933 3.0092 4.6690 4.6861 10.8377 10.8437 12.1395 12.1592 13.6588 13.6921 14.9396 14.9897 k = 0.5000-0.1291-0.4406 ( 1348 PWs) bands (ev): -6.1797 -6.1771 -0.4763 -0.4006 -0.3203 -0.1870 -0.1133 -0.0850 -0.0057 0.0738 0.3123 0.4110 0.9673 0.9999 2.9222 2.9378 4.6111 4.6285 10.8965 10.9039 12.1197 12.1414 13.6561 13.6890 15.0322 15.0790 k = 0.5000-0.1223-0.4503 ( 1350 PWs) bands (ev): -6.1687 -6.1660 -0.4745 -0.3968 -0.3208 -0.1871 -0.1132 -0.0812 -0.0062 0.0721 0.3171 0.4179 0.9977 1.0315 2.8564 2.8719 4.5514 4.5691 10.9511 10.9602 12.1042 12.1279 13.6456 13.6778 15.1223 15.1652 k = 0.5000-0.1154-0.4600 ( 1350 PWs) bands (ev): -6.1581 -6.1553 -0.4730 -0.3935 -0.3216 -0.1878 -0.1129 -0.0773 -0.0063 0.0708 0.3223 0.4251 1.0271 1.0620 2.7965 2.8121 4.4901 4.5080 11.0016 11.0124 12.0928 12.1182 13.6307 13.6623 15.1940 15.2342 k = 0.5000-0.1085-0.4698 ( 1348 PWs) bands (ev): -6.1477 -6.1449 -0.4718 -0.3905 -0.3225 -0.1891 -0.1122 -0.0738 -0.0062 0.0701 0.3278 0.4326 1.0553 1.0909 2.7431 2.7591 4.4273 4.4453 11.0483 11.0606 12.0846 12.1115 13.6146 13.6460 15.2295 15.2707 k = 0.5000-0.1017-0.4795 ( 1350 PWs) bands (ev): -6.1378 -6.1350 -0.4710 -0.3881 -0.3235 -0.1910 -0.1114 -0.0707 -0.0058 0.0699 0.3337 0.4404 1.0820 1.1179 2.6969 2.7134 4.3631 4.3812 11.0914 11.1050 12.0788 12.1069 13.6001 13.6315 15.2193 15.2642 k = 0.5000-0.0948-0.4892 ( 1350 PWs) bands (ev): -6.1284 -6.1255 -0.4705 -0.3862 -0.3247 -0.1935 -0.1103 -0.0683 -0.0050 0.0703 0.3399 0.4484 1.1068 1.1426 2.6583 2.6757 4.2977 4.3159 11.1311 11.1458 12.0744 12.1033 13.5893 13.6213 15.1675 15.2169 k = 0.5000-0.0880-0.4990 ( 1350 PWs) bands (ev): -6.1196 -6.1167 -0.4705 -0.3850 -0.3261 -0.1964 -0.1090 -0.0668 -0.0039 0.0714 0.3465 0.4565 1.1296 1.1648 2.6281 2.6463 4.2312 4.2494 11.1680 11.1835 12.0703 12.0996 13.5841 13.6172 15.0864 15.1395 k = 0.5000-0.0811-0.5087 ( 1346 PWs) bands (ev): -6.1114 -6.1084 -0.4708 -0.3844 -0.3275 -0.1998 -0.1075 -0.0663 -0.0024 0.0729 0.3534 0.4647 1.1503 1.1844 2.6065 2.6258 4.1638 4.1819 11.2025 11.2185 12.0654 12.0949 13.5861 13.6206 14.9872 15.0431 k = 0.5000-0.0743-0.5184 ( 1346 PWs) bands (ev): -6.1039 -6.1009 -0.4716 -0.3848 -0.3290 -0.2035 -0.1058 -0.0670 -0.0005 0.0750 0.3604 0.4726 1.1690 1.2014 2.5938 2.6141 4.0957 4.1137 11.2348 11.2510 12.0588 12.0883 13.5962 13.6324 14.8776 14.9355 k = 0.5000-0.0674-0.5282 ( 1342 PWs) bands (ev): -6.0971 -6.0942 -0.4726 -0.3860 -0.3306 -0.2076 -0.1040 -0.0688 0.0017 0.0773 0.3674 0.4803 1.1858 1.2161 2.5901 2.6115 4.0271 4.0449 11.2654 11.2815 12.0498 12.0792 13.6153 13.6534 14.7627 14.8218 k = 0.5000-0.0605-0.5379 ( 1346 PWs) bands (ev): -6.0912 -6.0883 -0.4742 -0.3882 -0.3322 -0.2121 -0.1020 -0.0717 0.0041 0.0800 0.3744 0.4873 1.2012 1.2290 2.5952 2.6176 3.9581 3.9757 11.2944 11.3102 12.0382 12.0675 13.6436 13.6837 14.6453 14.7052 k = 0.5000-0.0537-0.5476 ( 1350 PWs) bands (ev): -6.0862 -6.0833 -0.4761 -0.3915 -0.3339 -0.2168 -0.0998 -0.0754 0.0066 0.0827 0.3811 0.4936 1.2156 1.2407 2.6088 2.6321 3.8890 3.9062 11.3220 11.3372 12.0240 12.0533 13.6807 13.7230 14.5277 14.5879 k = 0.5000-0.0468-0.5574 ( 1354 PWs) bands (ev): -6.0822 -6.0792 -0.4783 -0.3957 -0.3356 -0.2217 -0.0976 -0.0799 0.0091 0.0855 0.3875 0.4990 1.2297 1.2521 2.6304 2.6546 3.8198 3.8367 11.3481 11.3624 12.0075 12.0370 13.7260 13.7706 14.4117 14.4716 k = 0.5000-0.0400-0.5671 ( 1352 PWs) bands (ev): -6.0790 -6.0761 -0.4809 -0.4010 -0.3373 -0.2268 -0.0953 -0.0850 0.0113 0.0883 0.3933 0.5033 1.2441 1.2640 2.6594 2.6844 3.7510 3.7675 11.3724 11.3857 11.9896 12.0193 13.7777 13.8251 14.2997 14.3581 k = 0.5000-0.0331-0.5768 ( 1348 PWs) bands (ev): -6.0770 -6.0740 -0.4838 -0.4072 -0.3391 -0.2320 -0.0933 -0.0902 0.0134 0.0911 0.3983 0.5062 1.2593 1.2773 2.6951 2.7209 3.6826 3.6986 11.3946 11.4066 11.9710 12.0012 13.8314 13.8830 14.1966 14.2508 k = 0.5000-0.0262-0.5866 ( 1348 PWs) bands (ev): -6.0759 -6.0729 -0.4871 -0.4142 -0.3410 -0.2373 -0.0970 -0.0902 0.0151 0.0937 0.4025 0.5078 1.2759 1.2928 2.7369 2.7633 3.6149 3.6304 11.4139 11.4244 11.9529 11.9838 13.8730 13.9322 14.1182 14.1597 k = 0.5000-0.0194-0.5963 ( 1354 PWs) bands (ev): -6.0759 -6.0730 -0.4907 -0.4221 -0.3432 -0.2426 -0.1033 -0.0880 0.0164 0.0961 0.4056 0.5079 1.2944 1.3110 2.7840 2.8112 3.5481 3.5631 11.4297 11.4384 11.9364 11.9682 13.8620 13.9316 14.1044 14.1265 k = 0.5000-0.0125-0.6060 ( 1354 PWs) bands (ev): -6.0770 -6.0741 -0.4947 -0.4306 -0.3455 -0.2478 -0.1100 -0.0858 0.0175 0.0982 0.4079 0.5067 1.3151 1.3323 2.8359 2.8637 3.4826 3.4970 11.4410 11.4479 11.9227 11.9555 13.7921 13.8643 14.1507 14.1790 k = 0.5000-0.0057-0.6157 ( 1356 PWs) bands (ev): -6.0792 -6.0763 -0.4990 -0.4398 -0.3482 -0.2529 -0.1169 -0.0838 0.0182 0.1002 0.4091 0.5044 1.3385 1.3567 2.8919 2.9203 3.4187 3.4324 11.4470 11.4520 11.9125 11.9464 13.7041 13.7757 14.2274 14.2607 k = 0.7516 0.1383-0.2124 ( 1356 PWs) bands (ev): -6.0792 -6.0763 -0.4990 -0.4398 -0.3482 -0.2529 -0.1169 -0.0838 0.0182 0.1002 0.4091 0.5044 1.3385 1.3567 2.8919 2.9203 3.4187 3.4324 11.4470 11.4520 11.9125 11.9464 13.7041 13.7757 14.2274 14.2607 k = 0.7456 0.1419-0.2025 ( 1356 PWs) bands (ev): -6.0825 -6.0796 -0.5037 -0.4495 -0.3511 -0.2578 -0.1241 -0.0819 0.0188 0.1019 0.4093 0.5010 1.3649 1.3845 2.9523 2.9813 3.3560 3.3689 11.4471 11.4503 11.9062 11.9412 13.6135 13.6842 14.3184 14.3543 k = 0.7396 0.1454-0.1926 ( 1348 PWs) bands (ev): -6.0869 -6.0840 -0.5087 -0.4596 -0.3544 -0.2624 -0.1314 -0.0802 0.0192 0.1035 0.4087 0.4968 1.3940 1.4151 3.0158 3.0453 3.2958 3.3079 11.4409 11.4432 11.9037 11.9396 13.5267 13.5966 14.4170 14.4542 k = 0.7336 0.1489-0.1828 ( 1346 PWs) bands (ev): -6.0924 -6.0895 -0.5142 -0.4700 -0.3581 -0.2667 -0.1388 -0.0789 0.0195 0.1047 0.4073 0.4921 1.4255 1.4482 3.0812 3.1112 3.2394 3.2504 11.4283 11.4314 11.9038 11.9404 13.4463 13.5151 14.5210 14.5588 k = 0.7277 0.1524-0.1729 ( 1346 PWs) bands (ev): -6.0989 -6.0961 -0.5200 -0.4805 -0.3620 -0.2708 -0.1462 -0.0779 0.0197 0.1056 0.4051 0.4870 1.4591 1.4831 3.1414 3.1692 3.1934 3.2069 11.4107 11.4152 11.9050 11.9422 13.3740 13.4416 14.6290 14.6670 k = 0.7217 0.1559-0.1631 ( 1352 PWs) bands (ev): -6.1066 -6.1038 -0.5261 -0.4912 -0.3663 -0.2746 -0.1535 -0.0774 0.0200 0.1062 0.4024 0.4819 1.4939 1.5194 3.1253 3.1394 3.2292 3.2578 11.3892 11.3952 11.9052 11.9430 13.3114 13.3775 14.7400 14.7779 k = 0.7157 0.1595-0.1532 ( 1350 PWs) bands (ev): -6.1152 -6.1124 -0.5326 -0.5019 -0.3707 -0.2782 -0.1606 -0.0771 0.0205 0.1067 0.3993 0.4768 1.5294 1.5560 3.0821 3.0942 3.2997 3.3294 11.3646 11.3722 11.9028 11.9411 13.2601 13.3241 14.8531 14.8907 k = 0.7097 0.1630-0.1434 ( 1346 PWs) bands (ev): -6.1247 -6.1220 -0.5393 -0.5125 -0.3752 -0.2817 -0.1673 -0.0773 0.0212 0.1069 0.3959 0.4719 1.5646 1.5921 3.0425 3.0538 3.3733 3.4033 11.3376 11.3466 11.8961 11.9349 13.2211 13.2826 14.9671 15.0041 k = 0.7037 0.1665-0.1335 ( 1350 PWs) bands (ev): -6.1351 -6.1324 -0.5462 -0.5230 -0.3798 -0.2854 -0.1735 -0.0778 0.0220 0.1069 0.3923 0.4673 1.5983 1.6266 3.0091 3.0199 3.4484 3.4786 11.3085 11.3188 11.8840 11.9236 13.1952 13.2537 15.0806 15.1167 k = 0.6977 0.1700-0.1236 ( 1350 PWs) bands (ev): -6.1464 -6.1437 -0.5534 -0.5333 -0.3844 -0.2893 -0.1791 -0.0787 0.0231 0.1068 0.3886 0.4630 1.6294 1.6581 2.9834 2.9938 3.5244 3.5547 11.2774 11.2888 11.8663 11.9067 13.1826 13.2377 15.1916 15.2265 k = 0.6917 0.1735-0.1138 ( 1350 PWs) bands (ev): -6.1584 -6.1558 -0.5607 -0.5434 -0.3890 -0.2936 -0.1839 -0.0797 0.0245 0.1066 0.3849 0.4590 1.6567 1.6854 2.9666 2.9765 3.6011 3.6313 11.2441 11.2565 11.8436 11.8849 13.1827 13.2344 15.2965 15.3299 k = 0.6857 0.1771-0.1039 ( 1350 PWs) bands (ev): -6.1712 -6.1686 -0.5680 -0.5531 -0.3936 -0.2983 -0.1878 -0.0809 0.0261 0.1064 0.3812 0.4554 1.6790 1.7072 2.9599 2.9693 3.6781 3.7082 11.2083 11.2214 11.8170 11.8592 13.1946 13.2428 15.3899 15.4213 k = 0.6797 0.1806-0.0941 ( 1356 PWs) bands (ev): -6.1846 -6.1820 -0.5755 -0.5626 -0.3980 -0.3037 -0.1908 -0.0822 0.0278 0.1060 0.3776 0.4520 1.6953 1.7226 2.9643 2.9731 3.7552 3.7851 11.1694 11.1828 11.7884 11.8314 13.2168 13.2617 15.4619 15.4910 k = 0.6737 0.1841-0.0842 ( 1350 PWs) bands (ev): -6.1985 -6.1960 -0.5828 -0.5716 -0.4023 -0.3096 -0.1926 -0.0835 0.0299 0.1058 0.3741 0.4489 1.7048 1.7307 2.9804 2.9885 3.8321 3.8617 11.1268 11.1400 11.7599 11.8032 13.2477 13.2895 15.4979 15.5249 k = 0.6677 0.1876-0.0743 ( 1356 PWs) bands (ev): -6.2129 -6.2105 -0.5902 -0.5803 -0.4066 -0.3161 -0.1936 -0.0847 0.0321 0.1055 0.3706 0.4460 1.7073 1.7314 3.0083 3.0156 3.9086 3.9379 11.0797 11.0923 11.7335 11.7768 13.2853 13.3246 15.4821 15.5089 k = 0.6618 0.1911-0.0645 ( 1354 PWs) bands (ev): -6.2277 -6.2254 -0.5973 -0.5886 -0.4107 -0.3230 -0.1936 -0.0858 0.0344 0.1053 0.3674 0.4434 1.7030 1.7249 3.0476 3.0543 3.9845 4.0133 11.0275 11.0391 11.7110 11.7536 13.3281 13.3653 15.4110 15.4411 k = 0.6558 0.1947-0.0546 ( 1356 PWs) bands (ev): -6.2429 -6.2405 -0.6043 -0.5966 -0.4148 -0.3304 -0.1927 -0.0867 0.0370 0.1052 0.3642 0.4409 1.6924 1.7120 3.0975 3.1038 4.0595 4.0879 10.9700 10.9801 11.6937 11.7351 13.3743 13.4097 15.2983 15.3339 k = 0.6498 0.1982-0.0448 ( 1356 PWs) bands (ev): -6.2582 -6.2560 -0.6111 -0.6042 -0.4187 -0.3381 -0.1911 -0.0873 0.0397 0.1052 0.3611 0.4385 1.6763 1.6935 3.1569 3.1634 4.1334 4.1613 10.9069 10.9153 11.6824 11.7223 13.4220 13.4560 15.1625 15.2036 k = 0.6438 0.2017-0.0349 ( 1354 PWs) bands (ev): -6.2737 -6.2715 -0.6176 -0.6114 -0.4225 -0.3459 -0.1889 -0.0876 0.0426 0.1054 0.3581 0.4362 1.6557 1.6703 3.2248 3.2317 4.2061 4.2333 10.8382 10.8449 11.6775 11.7156 13.4691 13.5022 15.0173 15.0634 k = 0.6378 0.2052-0.0251 ( 1354 PWs) bands (ev): -6.2893 -6.2872 -0.6239 -0.6183 -0.4262 -0.3538 -0.1861 -0.0877 0.0457 0.1057 0.3551 0.4339 1.6314 1.6437 3.3002 3.3078 4.2772 4.3038 10.7644 10.7696 11.6790 11.7154 13.5131 13.5456 14.8720 14.9225 k = 0.6318 0.2087-0.0152 ( 1356 PWs) bands (ev): -6.3049 -6.3028 -0.6299 -0.6248 -0.4298 -0.3617 -0.1829 -0.0874 0.0490 0.1061 0.3522 0.4316 1.6043 1.6143 3.3820 3.3904 4.3466 4.3725 10.6856 10.6897 11.6869 11.7214 13.5510 13.5831 14.7334 14.7878 k = 0.6258 0.2123-0.0053 ( 1356 PWs) bands (ev): -6.3204 -6.3184 -0.6357 -0.6310 -0.4333 -0.3694 -0.1792 -0.0869 0.0524 0.1066 0.3493 0.4292 1.5752 1.5832 3.4694 3.4786 4.4142 4.4392 10.6023 10.6058 11.7007 11.7336 13.5784 13.6100 14.6079 14.6658 k = 0.6198 0.2158 0.0045 ( 1354 PWs) bands (ev): -6.3357 -6.3338 -0.6411 -0.6369 -0.4366 -0.3770 -0.1752 -0.0860 0.0562 0.1074 0.3464 0.4268 1.5447 1.5509 3.5615 3.5715 4.4797 4.5039 10.5151 10.5185 11.7203 11.7517 13.5901 13.6205 14.5026 14.5626 k = 0.6138 0.2193 0.0144 ( 1352 PWs) bands (ev): -6.3508 -6.3489 -0.6463 -0.6425 -0.4398 -0.3844 -0.1709 -0.0850 0.0601 0.1083 0.3435 0.4243 1.5132 1.5182 3.6575 3.6681 4.5429 4.5662 10.4243 10.4280 11.7453 11.7753 13.5808 13.6085 14.4241 14.4844 k = 0.6078 0.2228 0.0242 ( 1352 PWs) bands (ev): -6.3655 -6.3637 -0.6512 -0.6479 -0.4428 -0.3915 -0.1664 -0.0837 0.0643 0.1094 0.3406 0.4216 1.4811 1.4857 3.7566 3.7679 4.6037 4.6261 10.3307 10.3346 11.7754 11.8041 13.5473 13.5704 14.3764 14.4344 k = 0.6018 0.2263 0.0341 ( 1352 PWs) bands (ev): -6.3799 -6.3782 -0.6558 -0.6529 -0.4456 -0.3982 -0.1617 -0.0823 0.0687 0.1107 0.3377 0.4188 1.4488 1.4538 3.8583 3.8700 4.6619 4.6833 10.2347 10.2388 11.8102 11.8378 13.4910 13.5082 14.3573 14.4113 k = 0.5959 0.2298 0.0440 ( 1354 PWs) bands (ev): -6.3938 -6.3922 -0.6602 -0.6577 -0.4483 -0.4046 -0.1568 -0.0809 0.0735 0.1121 0.3348 0.4157 1.4167 1.4226 3.9618 3.9738 4.7175 4.7378 10.1368 10.1409 11.8493 11.8760 13.4173 13.4288 14.3599 14.4095 k = 0.5899 0.2334 0.0538 ( 1354 PWs) bands (ev): -6.4072 -6.4056 -0.6644 -0.6622 -0.4507 -0.4107 -0.1519 -0.0794 0.0785 0.1137 0.3319 0.4123 1.3854 1.3923 4.0665 4.0787 4.7702 4.7895 10.0373 10.0414 11.8924 11.9182 13.3328 13.3399 14.3762 14.4218 k = 0.5839 0.2369 0.0637 ( 1350 PWs) bands (ev): -6.4200 -6.4185 -0.6683 -0.6664 -0.4528 -0.4163 -0.1468 -0.0780 0.0838 0.1155 0.3291 0.4087 1.3552 1.3631 4.1716 4.1839 4.8200 4.8381 9.9370 9.9409 11.9390 11.9639 13.2434 13.2480 14.3998 14.4420 k = 0.5779 0.2404 0.0735 ( 1346 PWs) bands (ev): -6.4321 -6.4308 -0.6719 -0.6704 -0.4548 -0.4216 -0.1416 -0.0766 0.0893 0.1175 0.3264 0.4048 1.3263 1.3352 4.2765 4.2888 4.8667 4.8837 9.8363 9.8399 11.9885 12.0127 13.1530 13.1572 14.4260 14.4655 k = 0.5719 0.2439 0.0834 ( 1346 PWs) bands (ev): -6.4436 -6.4424 -0.6754 -0.6741 -0.4565 -0.4265 -0.1365 -0.0754 0.0950 0.1195 0.3238 0.4006 1.2990 1.3085 4.3803 4.3925 4.9103 4.9261 9.7360 9.7393 12.0405 12.0640 13.0649 13.0698 14.4518 14.4890 k = 0.5659 0.2474 0.0932 ( 1346 PWs) bands (ev): -6.4544 -6.4532 -0.6786 -0.6776 -0.4580 -0.4310 -0.1314 -0.0745 0.1009 0.1217 0.3214 0.3960 1.2733 1.2835 4.4823 4.4942 4.9507 4.9652 9.6369 9.6398 12.0943 12.1169 12.9816 12.9871 14.4752 14.5103 k = 0.5599 0.2510 0.1031 ( 1354 PWs) bands (ev): -6.4644 -6.4633 -0.6816 -0.6808 -0.4593 -0.4352 -0.1264 -0.0739 0.1067 0.1240 0.3192 0.3910 1.2496 1.2600 4.5815 4.5930 4.9878 5.0011 9.5399 9.5424 12.1490 12.1709 12.9042 12.9100 14.4947 14.5278 k = 0.5539 0.2545 0.1130 ( 1356 PWs) bands (ev): -6.4735 -6.4725 -0.6843 -0.6837 -0.4603 -0.4390 -0.1214 -0.0734 0.1125 0.1264 0.3174 0.3857 1.2279 1.2383 4.6770 4.6879 5.0216 5.0336 9.4461 9.4482 12.2040 12.2249 12.8336 12.8395 14.5097 14.5408 k = 0.5479 0.2580 0.1228 ( 1360 PWs) bands (ev): -6.4818 -6.4809 -0.6868 -0.6864 -0.4611 -0.4425 -0.1165 -0.0734 0.1182 0.1288 0.3161 0.3801 1.2083 1.2185 4.7675 4.7778 5.0520 5.0628 9.3565 9.3583 12.2581 12.2779 12.7702 12.7759 14.5199 14.5489 k = 0.5419 0.2615 0.1327 ( 1358 PWs) bands (ev): -6.4891 -6.4884 -0.6890 -0.6887 -0.4617 -0.4456 -0.1118 -0.0736 0.1235 0.1313 0.3153 0.3742 1.1909 1.2006 4.8521 4.8615 5.0791 5.0885 9.2726 9.2741 12.3102 12.3288 12.7143 12.7196 14.5256 14.5521 k = 0.5359 0.2650 0.1425 ( 1358 PWs) bands (ev): -6.4956 -6.4949 -0.6909 -0.6907 -0.4620 -0.4483 -0.1072 -0.0741 0.1284 0.1337 0.3151 0.3680 1.1759 1.1848 4.9292 4.9377 5.1027 5.1108 9.1957 9.1970 12.3592 12.3763 12.6663 12.6711 14.5273 14.5511 k = 0.5300 0.2686 0.1524 ( 1358 PWs) bands (ev): -6.5011 -6.5005 -0.6926 -0.6925 -0.4621 -0.4508 -0.1028 -0.0750 0.1328 0.1360 0.3158 0.3617 1.1633 1.1712 4.9976 5.0049 5.1230 5.1298 9.1272 9.1284 12.4033 12.4187 12.6264 12.6305 14.5260 14.5467 k = 0.5240 0.2721 0.1623 ( 1358 PWs) bands (ev): -6.5056 -6.5051 -0.6939 -0.6939 -0.4619 -0.4530 -0.0987 -0.0763 0.1364 0.1382 0.3172 0.3553 1.1531 1.1597 5.0558 5.0618 5.1402 5.1455 9.0687 9.0697 12.4409 12.4543 12.5951 12.5985 14.5229 14.5400 k = 0.5180 0.2756 0.1721 ( 1352 PWs) bands (ev): -6.5091 -6.5088 -0.6950 -0.6949 -0.4615 -0.4549 -0.0948 -0.0779 0.1392 0.1400 0.3196 0.3490 1.1453 1.1505 5.1022 5.1066 5.1545 5.1582 9.0215 9.0223 12.4698 12.4806 12.5735 12.5761 14.5192 14.5324 k = 0.5120 0.2791 0.1820 ( 1356 PWs) bands (ev): -6.5116 -6.5114 -0.6958 -0.6958 -0.4610 -0.4566 -0.0912 -0.0799 0.1412 0.1414 0.3228 0.3428 1.1400 1.1436 5.1349 5.1373 5.1668 5.1687 8.9868 8.9874 12.4877 12.4949 12.5630 12.5643 14.5162 14.5252 k = 0.5060 0.2826 0.1918 ( 1352 PWs) bands (ev): -6.5131 -6.5130 -0.6962 -0.6962 -0.4602 -0.4580 -0.0879 -0.0822 0.1424 0.1424 0.3268 0.3370 1.1372 1.1390 5.1525 5.1532 5.1771 5.1775 8.9656 8.9660 12.4952 12.4986 12.5613 12.5615 14.5149 14.5195 k = 0.5000 0.2862 0.2017 ( 1350 PWs) bands (ev): -6.5135 -6.5135 -0.6964 -0.6964 -0.4592 -0.4592 -0.0849 -0.0849 0.1428 0.1428 0.3316 0.3316 1.1369 1.1369 5.1575 5.1575 5.1815 5.1815 8.9586 8.9586 12.4977 12.4977 12.5618 12.5618 14.5159 14.5159 k = 0.5000 0.2862 0.2017 ( 1350 PWs) bands (ev): -6.5135 -6.5135 -0.6964 -0.6964 -0.4592 -0.4592 -0.0849 -0.0849 0.1428 0.1428 0.3316 0.3316 1.1369 1.1369 5.1575 5.1575 5.1815 5.1815 8.9586 8.9586 12.4977 12.4977 12.5618 12.5618 14.5159 14.5159 k = 0.4902 0.2806 0.1977 ( 1353 PWs) bands (ev): -6.5145 -6.5145 -0.6971 -0.6957 -0.4593 -0.4593 -0.0854 -0.0854 0.1418 0.1436 0.3287 0.3287 1.1432 1.1432 5.1580 5.1580 5.1816 5.1824 8.9593 8.9593 12.4983 12.4983 12.5625 12.5625 14.5127 14.5127 k = 0.4804 0.2749 0.1938 ( 1359 PWs) bands (ev): -6.5172 -6.5172 -0.6978 -0.6951 -0.4595 -0.4595 -0.0868 -0.0868 0.1405 0.1442 0.3203 0.3203 1.1619 1.1619 5.1596 5.1596 5.1828 5.1844 8.9613 8.9613 12.5002 12.5002 12.5644 12.5644 14.5032 14.5032 k = 0.4706 0.2693 0.1898 ( 1359 PWs) bands (ev): -6.5218 -6.5218 -0.6985 -0.6945 -0.4598 -0.4598 -0.0892 -0.0892 0.1392 0.1447 0.3072 0.3072 1.1920 1.1920 5.1622 5.1622 5.1850 5.1874 8.9645 8.9645 12.5032 12.5032 12.5676 12.5677 14.4873 14.4873 k = 0.4608 0.2637 0.1859 ( 1365 PWs) bands (ev): -6.5282 -6.5282 -0.6993 -0.6939 -0.4603 -0.4603 -0.0927 -0.0927 0.1377 0.1450 0.2906 0.2906 1.2325 1.2325 5.1658 5.1658 5.1883 5.1914 8.9691 8.9691 12.5074 12.5074 12.5720 12.5721 14.4649 14.4649 k = 0.4510 0.2581 0.1819 ( 1365 PWs) bands (ev): -6.5364 -6.5364 -0.7001 -0.6934 -0.4609 -0.4609 -0.0971 -0.0971 0.1361 0.1452 0.2717 0.2717 1.2821 1.2821 5.1705 5.1705 5.1926 5.1965 8.9749 8.9749 12.5126 12.5126 12.5777 12.5778 14.4361 14.4361 k = 0.4412 0.2525 0.1780 ( 1365 PWs) bands (ev): -6.5463 -6.5463 -0.7008 -0.6929 -0.4616 -0.4616 -0.1026 -0.1026 0.1343 0.1452 0.2517 0.2517 1.3396 1.3396 5.1762 5.1762 5.1979 5.2026 8.9819 8.9819 12.5190 12.5190 12.5844 12.5846 14.4007 14.4007 k = 0.4314 0.2469 0.1740 ( 1371 PWs) bands (ev): -6.5578 -6.5578 -0.7017 -0.6925 -0.4625 -0.4625 -0.1091 -0.1091 0.1324 0.1450 0.2313 0.2313 1.4040 1.4040 5.1829 5.1829 5.2043 5.2097 8.9901 8.9901 12.5263 12.5263 12.5923 12.5924 14.3588 14.3588 k = 0.4216 0.2413 0.1701 ( 1359 PWs) bands (ev): -6.5709 -6.5709 -0.7024 -0.6920 -0.4634 -0.4634 -0.1166 -0.1166 0.1305 0.1448 0.2115 0.2115 1.4746 1.4746 5.1905 5.1905 5.2116 5.2177 8.9994 8.9994 12.5345 12.5345 12.6011 12.6012 14.3103 14.3103 k = 0.4118 0.2357 0.1661 ( 1356 PWs) bands (ev): -6.5855 -6.5855 -0.7032 -0.6917 -0.4646 -0.4646 -0.1251 -0.1251 0.1284 0.1443 0.1927 0.1927 1.5507 1.5507 5.1991 5.1991 5.2199 5.2267 9.0098 9.0098 12.5435 12.5435 12.6108 12.6109 14.2554 14.2554 k = 0.4020 0.2301 0.1621 ( 1356 PWs) bands (ev): -6.6016 -6.6016 -0.7041 -0.6914 -0.4659 -0.4659 -0.1346 -0.1346 0.1263 0.1437 0.1752 0.1752 1.6317 1.6317 5.2087 5.2087 5.2292 5.2367 9.0212 9.0212 12.5532 12.5532 12.6212 12.6213 14.1942 14.1942 k = 0.3922 0.2244 0.1582 ( 1362 PWs) bands (ev): -6.6190 -6.6190 -0.7049 -0.6911 -0.4673 -0.4673 -0.1449 -0.1449 0.1239 0.1429 0.1591 0.1591 1.7171 1.7171 5.2192 5.2192 5.2394 5.2475 9.0336 9.0336 12.5634 12.5634 12.6322 12.6323 14.1270 14.1270 k = 0.3824 0.2188 0.1542 ( 1362 PWs) bands (ev): -6.6377 -6.6377 -0.7058 -0.6909 -0.4690 -0.4690 -0.1558 -0.1558 0.1216 0.1419 0.1448 0.1448 1.8066 1.8066 5.2305 5.2305 5.2506 5.2592 9.0467 9.0467 12.5740 12.5740 12.6438 12.6438 14.0541 14.0541 k = 0.3725 0.2132 0.1503 ( 1365 PWs) bands (ev): -6.6575 -6.6575 -0.7066 -0.6908 -0.4707 -0.4707 -0.1672 -0.1672 0.1192 0.1320 0.1320 0.1408 1.9000 1.9000 5.2427 5.2427 5.2626 5.2718 9.0605 9.0605 12.5848 12.5848 12.6555 12.6556 13.9758 13.9758 k = 0.3627 0.2076 0.1463 ( 1365 PWs) bands (ev): -6.6784 -6.6784 -0.7075 -0.6907 -0.4727 -0.4727 -0.1788 -0.1788 0.1168 0.1207 0.1207 0.1397 1.9969 1.9969 5.2557 5.2557 5.2754 5.2851 9.0748 9.0748 12.5957 12.5957 12.6675 12.6676 13.8927 13.8927 k = 0.3529 0.2020 0.1424 ( 1356 PWs) bands (ev): -6.7001 -6.7001 -0.7083 -0.6907 -0.4748 -0.4748 -0.1905 -0.1905 0.1110 0.1110 0.1144 0.1385 2.0972 2.0972 5.2696 5.2696 5.2890 5.2993 9.0896 9.0896 12.6065 12.6065 12.6793 12.6795 13.8054 13.8054 k = 0.3431 0.1964 0.1384 ( 1356 PWs) bands (ev): -6.7228 -6.7228 -0.7092 -0.6908 -0.4771 -0.4771 -0.2021 -0.2021 0.1024 0.1024 0.1120 0.1371 2.2005 2.2005 5.2841 5.2841 5.3035 5.3141 9.1046 9.1046 12.6169 12.6169 12.6909 12.6912 13.7145 13.7145 k = 0.3333 0.1908 0.1345 ( 1350 PWs) bands (ev): -6.7462 -6.7462 -0.7100 -0.6909 -0.4795 -0.4795 -0.2134 -0.2134 0.0949 0.0949 0.1095 0.1356 2.3068 2.3068 5.2994 5.2994 5.3186 5.3297 9.1196 9.1196 12.6268 12.6268 12.7021 12.7024 13.6206 13.6206 k = 0.3235 0.1852 0.1305 ( 1356 PWs) bands (ev): -6.7702 -6.7702 -0.7110 -0.6913 -0.4822 -0.4822 -0.2244 -0.2244 0.0884 0.0884 0.1071 0.1340 2.4158 2.4158 5.3153 5.3153 5.3345 5.3459 9.1344 9.1344 12.6360 12.6360 12.7125 12.7129 13.5244 13.5244 k = 0.3137 0.1796 0.1265 ( 1357 PWs) bands (ev): -6.7947 -6.7947 -0.7119 -0.6916 -0.4850 -0.4850 -0.2349 -0.2349 0.0827 0.0827 0.1047 0.1323 2.5274 2.5274 5.3319 5.3319 5.3509 5.3627 9.1488 9.1488 12.6442 12.6442 12.7221 12.7226 13.4268 13.4268 k = 0.3039 0.1739 0.1226 ( 1354 PWs) bands (ev): -6.8196 -6.8196 -0.7128 -0.6920 -0.4879 -0.4879 -0.2447 -0.2447 0.0779 0.0779 0.1023 0.1306 2.6414 2.6414 5.3490 5.3490 5.3680 5.3800 9.1624 9.1624 12.6512 12.6512 12.7306 12.7312 13.3284 13.3284 k = 0.2941 0.1683 0.1186 ( 1354 PWs) bands (ev): -6.8448 -6.8448 -0.7137 -0.6925 -0.4910 -0.4910 -0.2539 -0.2539 0.0736 0.0736 0.1000 0.1288 2.7576 2.7576 5.3666 5.3666 5.3856 5.3979 9.1749 9.1749 12.6567 12.6567 12.7377 12.7384 13.2301 13.2301 k = 0.2843 0.1627 0.1147 ( 1345 PWs) bands (ev): -6.8702 -6.8702 -0.7145 -0.6930 -0.4941 -0.4941 -0.2624 -0.2624 0.0699 0.0699 0.0978 0.1270 2.8758 2.8758 5.3847 5.3847 5.4037 5.4162 9.1859 9.1859 12.6606 12.6606 12.7433 12.7441 13.1326 13.1326 k = 0.2745 0.1571 0.1107 ( 1345 PWs) bands (ev): -6.8957 -6.8957 -0.7153 -0.6936 -0.4974 -0.4974 -0.2703 -0.2703 0.0667 0.0667 0.0956 0.1251 2.9960 2.9960 5.4032 5.4032 5.4222 5.4348 9.1951 9.1951 12.6625 12.6625 12.7472 12.7481 13.0370 13.0370 k = 0.2647 0.1515 0.1068 ( 1345 PWs) bands (ev): -6.9211 -6.9211 -0.7162 -0.6943 -0.5007 -0.5007 -0.2775 -0.2775 0.0639 0.0639 0.0935 0.1232 3.1179 3.1179 5.4220 5.4220 5.4411 5.4538 9.2020 9.2020 12.6621 12.6621 12.7492 12.7502 12.9442 12.9442 k = 0.2549 0.1459 0.1028 ( 1345 PWs) bands (ev): -6.9465 -6.9465 -0.7171 -0.6951 -0.5041 -0.5041 -0.2840 -0.2840 0.0615 0.0615 0.0914 0.1212 3.2414 3.2414 5.4411 5.4411 5.4603 5.4730 9.2060 9.2060 12.6586 12.6586 12.7492 12.7503 12.8556 12.8556 k = 0.2451 0.1403 0.0989 ( 1345 PWs) bands (ev): -6.9717 -6.9717 -0.7179 -0.6959 -0.5076 -0.5076 -0.2898 -0.2898 0.0594 0.0594 0.0895 0.1192 3.3663 3.3663 5.4604 5.4604 5.4797 5.4924 9.2068 9.2068 12.6500 12.6500 12.7471 12.7483 12.7739 12.7739 k = 0.2353 0.1347 0.0949 ( 1345 PWs) bands (ev): -6.9966 -6.9966 -0.7188 -0.6969 -0.5111 -0.5111 -0.2951 -0.2951 0.0576 0.0576 0.0877 0.1172 3.4925 3.4925 5.4799 5.4799 5.4993 5.5119 9.2038 9.2038 12.6286 12.6286 12.7076 12.7076 12.7429 12.7440 k = 0.2255 0.1291 0.0910 ( 1345 PWs) bands (ev): -7.0211 -7.0211 -0.7196 -0.6979 -0.5146 -0.5146 -0.2997 -0.2997 0.0561 0.0561 0.0860 0.1152 3.6197 3.6197 5.4994 5.4994 5.5189 5.5315 9.1965 9.1965 12.5804 12.5804 12.6713 12.6713 12.7364 12.7376 k = 0.2157 0.1234 0.0870 ( 1339 PWs) bands (ev): -7.0452 -7.0452 -0.7203 -0.6989 -0.5180 -0.5180 -0.3038 -0.3038 0.0548 0.0548 0.0844 0.1133 3.7477 3.7477 5.5189 5.5189 5.5386 5.5510 9.1844 9.1844 12.5181 12.5181 12.6530 12.6530 12.7277 12.7290 k = 0.2059 0.1178 0.0830 ( 1339 PWs) bands (ev): -7.0687 -7.0687 -0.7211 -0.7000 -0.5215 -0.5215 -0.3074 -0.3074 0.0538 0.0538 0.0829 0.1113 3.8764 3.8764 5.5384 5.5384 5.5583 5.5705 9.1669 9.1669 12.4569 12.4569 12.6382 12.6382 12.7170 12.7183 k = 0.1961 0.1122 0.0791 ( 1345 PWs) bands (ev): -7.0916 -7.0916 -0.7219 -0.7012 -0.5249 -0.5249 -0.3106 -0.3106 0.0528 0.0528 0.0815 0.1094 4.0056 4.0056 5.5577 5.5577 5.5777 5.5897 9.1438 9.1438 12.4011 12.4011 12.6233 12.6233 12.7043 12.7056 k = 0.1863 0.1066 0.0751 ( 1345 PWs) bands (ev): -7.1139 -7.1139 -0.7226 -0.7024 -0.5282 -0.5282 -0.3133 -0.3133 0.0521 0.0521 0.0803 0.1074 4.1350 4.1350 5.5768 5.5768 5.5970 5.6088 9.1147 9.1147 12.3519 12.3519 12.6074 12.6074 12.6898 12.6910 k = 0.1765 0.1010 0.0712 ( 1345 PWs) bands (ev): -7.1354 -7.1354 -0.7232 -0.7037 -0.5314 -0.5314 -0.3157 -0.3157 0.0515 0.0515 0.0792 0.1055 4.2643 4.2643 5.5955 5.5955 5.6160 5.6274 9.0795 9.0795 12.3101 12.3101 12.5905 12.5905 12.6737 12.6749 k = 0.1667 0.0954 0.0672 ( 1342 PWs) bands (ev): -7.1560 -7.1560 -0.7239 -0.7050 -0.5345 -0.5345 -0.3176 -0.3176 0.0510 0.0510 0.0782 0.1036 4.3934 4.3934 5.6139 5.6139 5.6347 5.6457 9.0381 9.0381 12.2758 12.2758 12.5726 12.5726 12.6562 12.6574 k = 0.1569 0.0898 0.0633 ( 1342 PWs) bands (ev): -7.1758 -7.1758 -0.7244 -0.7063 -0.5375 -0.5375 -0.3193 -0.3193 0.0507 0.0507 0.0774 0.1018 4.5219 4.5219 5.6318 5.6318 5.6528 5.6634 8.9906 8.9906 12.2489 12.2489 12.5540 12.5540 12.6377 12.6387 k = 0.1471 0.0842 0.0593 ( 1348 PWs) bands (ev): -7.1947 -7.1947 -0.7250 -0.7076 -0.5404 -0.5404 -0.3207 -0.3207 0.0504 0.0504 0.0766 0.0999 4.6495 4.6495 5.6492 5.6492 5.6704 5.6806 8.9374 8.9374 12.2292 12.2292 12.5348 12.5348 12.6183 12.6193 k = 0.1373 0.0786 0.0554 ( 1360 PWs) bands (ev): -7.2126 -7.2126 -0.7256 -0.7090 -0.5432 -0.5432 -0.3219 -0.3219 0.0501 0.0501 0.0759 0.0981 4.7758 4.7758 5.6659 5.6659 5.6874 5.6971 8.8787 8.8787 12.2161 12.2161 12.5154 12.5154 12.5983 12.5993 k = 0.1275 0.0729 0.0514 ( 1360 PWs) bands (ev): -7.2295 -7.2295 -0.7259 -0.7103 -0.5457 -0.5457 -0.3229 -0.3229 0.0500 0.0500 0.0754 0.0964 4.9004 4.9004 5.6820 5.6820 5.7037 5.7128 8.8153 8.8153 12.2092 12.2092 12.4962 12.4962 12.5782 12.5790 k = 0.1176 0.0673 0.0475 ( 1360 PWs) bands (ev): -7.2453 -7.2453 -0.7262 -0.7116 -0.5481 -0.5481 -0.3237 -0.3237 0.0500 0.0500 0.0751 0.0947 5.0227 5.0227 5.6972 5.6972 5.7192 5.7278 8.7479 8.7479 12.2076 12.2076 12.4775 12.4775 12.5581 12.5589 k = 0.1078 0.0617 0.0435 ( 1366 PWs) bands (ev): -7.2600 -7.2600 -0.7266 -0.7130 -0.5504 -0.5504 -0.3243 -0.3243 0.0499 0.0499 0.0748 0.0930 5.1423 5.1423 5.7117 5.7117 5.7338 5.7418 8.6772 8.6772 12.2104 12.2104 12.4597 12.4597 12.5384 12.5391 k = 0.0980 0.0561 0.0395 ( 1378 PWs) bands (ev): -7.2735 -7.2735 -0.7268 -0.7142 -0.5525 -0.5525 -0.3249 -0.3249 0.0499 0.0499 0.0746 0.0914 5.2584 5.2584 5.7252 5.7252 5.7475 5.7549 8.6043 8.6043 12.2165 12.2165 12.4433 12.4433 12.5194 12.5200 k = 0.0882 0.0505 0.0356 ( 1378 PWs) bands (ev): -7.2858 -7.2858 -0.7269 -0.7155 -0.5544 -0.5544 -0.3252 -0.3252 0.0499 0.0499 0.0746 0.0899 5.3701 5.3701 5.7379 5.7379 5.7601 5.7669 8.5304 8.5304 12.2248 12.2248 12.4287 12.4287 12.5013 12.5018 k = 0.0784 0.0449 0.0316 ( 1375 PWs) bands (ev): -7.2969 -7.2969 -0.7269 -0.7167 -0.5561 -0.5561 -0.3254 -0.3254 0.0500 0.0500 0.0747 0.0884 5.4763 5.4763 5.7498 5.7498 5.7717 5.7778 8.4567 8.4567 12.2341 12.2341 12.4164 12.4164 12.4843 12.4848 k = 0.0686 0.0393 0.0277 ( 1375 PWs) bands (ev): -7.3068 -7.3068 -0.7269 -0.7178 -0.5576 -0.5576 -0.3256 -0.3256 0.0501 0.0501 0.0749 0.0870 5.5756 5.5756 5.7612 5.7612 5.7821 5.7875 8.3847 8.3847 12.2432 12.2432 12.4070 12.4070 12.4689 12.4693 k = 0.0588 0.0337 0.0237 ( 1369 PWs) bands (ev): -7.3154 -7.3154 -0.7267 -0.7189 -0.5589 -0.5589 -0.3257 -0.3257 0.0502 0.0502 0.0753 0.0857 5.6652 5.6652 5.7732 5.7732 5.7914 5.7960 8.3160 8.3160 12.2509 12.2509 12.4008 12.4008 12.4550 12.4553 k = 0.0490 0.0281 0.0198 ( 1369 PWs) bands (ev): -7.3227 -7.3227 -0.7265 -0.7200 -0.5600 -0.5600 -0.3258 -0.3258 0.0503 0.0503 0.0757 0.0844 5.7364 5.7364 5.7931 5.7931 5.7993 5.8032 8.2525 8.2525 12.2566 12.2566 12.3979 12.3979 12.4430 12.4432 k = 0.0392 0.0224 0.0158 ( 1369 PWs) bands (ev): -7.3288 -7.3288 -0.7262 -0.7210 -0.5610 -0.5610 -0.3258 -0.3258 0.0504 0.0504 0.0762 0.0832 5.7677 5.7677 5.8060 5.8091 5.8403 5.8403 8.1963 8.1963 12.2600 12.2600 12.3977 12.3977 12.4329 12.4331 k = 0.0294 0.0168 0.0119 ( 1369 PWs) bands (ev): -7.3334 -7.3334 -0.7258 -0.7219 -0.5617 -0.5617 -0.3259 -0.3259 0.0505 0.0505 0.0768 0.0821 5.7779 5.7779 5.8113 5.8136 5.8942 5.8942 8.1495 8.1495 12.2617 12.2617 12.3993 12.3993 12.4249 12.4251 k = 0.0196 0.0112 0.0079 ( 1363 PWs) bands (ev): -7.3368 -7.3368 -0.7254 -0.7227 -0.5622 -0.5622 -0.3258 -0.3258 0.0506 0.0506 0.0775 0.0811 5.7832 5.7832 5.8152 5.8168 5.9365 5.9365 8.1141 8.1141 12.2622 12.2622 12.4014 12.4014 12.4192 12.4193 k = 0.0098 0.0056 0.0040 ( 1363 PWs) bands (ev): -7.3388 -7.3388 -0.7248 -0.7235 -0.5625 -0.5625 -0.3258 -0.3258 0.0506 0.0506 0.0783 0.0801 5.7860 5.7860 5.8177 5.8185 5.9631 5.9631 8.0921 8.0921 12.2622 12.2622 12.4031 12.4031 12.4157 12.4157 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.3395 -7.3395 -0.7242 -0.7242 -0.5626 -0.5626 -0.3258 -0.3258 0.0506 0.0506 0.0791 0.0791 5.7869 5.7869 5.8188 5.8188 5.9721 5.9721 8.0846 8.0846 12.2622 12.2622 12.4038 12.4038 12.4145 12.4145 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.3395 -7.3395 -0.7242 -0.7242 -0.5626 -0.5626 -0.3258 -0.3258 0.0506 0.0506 0.0791 0.0791 5.7869 5.7869 5.8188 5.8188 5.9721 5.9721 8.0846 8.0846 12.2622 12.2622 12.4038 12.4038 12.4145 12.4145 k = 0.0060-0.0035-0.0099 ( 1363 PWs) bands (ev): -7.3387 -7.3387 -0.7241 -0.7241 -0.5645 -0.5605 -0.3262 -0.3252 0.0488 0.0524 0.0791 0.0791 5.7806 5.7809 5.8132 5.8134 5.9713 5.9714 8.0932 8.0936 12.2475 12.2775 12.3856 12.4083 12.4208 12.4264 k = 0.0121-0.0071-0.0199 ( 1363 PWs) bands (ev): -7.3363 -7.3363 -0.7238 -0.7237 -0.5664 -0.5584 -0.3264 -0.3244 0.0469 0.0540 0.0791 0.0791 5.7571 5.7585 5.8008 5.8021 5.9691 5.9695 8.1190 8.1198 12.2325 12.2943 12.3646 12.4125 12.4328 12.4444 k = 0.0181-0.0106-0.0298 ( 1363 PWs) bands (ev): -7.3324 -7.3324 -0.7232 -0.7232 -0.5680 -0.5560 -0.3263 -0.3233 0.0449 0.0555 0.0790 0.0791 5.7130 5.7155 5.7871 5.7898 5.9657 5.9666 8.1605 8.1617 12.2162 12.3124 12.3425 12.4234 12.4484 12.4637 k = 0.0241-0.0142-0.0397 ( 1363 PWs) bands (ev): -7.3268 -7.3268 -0.7224 -0.7223 -0.5696 -0.5536 -0.3260 -0.3220 0.0429 0.0569 0.0788 0.0793 5.6510 5.6546 5.7713 5.7750 5.9614 5.9629 8.2158 8.2175 12.1982 12.3145 12.3365 12.4409 12.4670 12.4856 k = 0.0302-0.0177-0.0497 ( 1363 PWs) bands (ev): -7.3198 -7.3197 -0.7214 -0.7213 -0.5709 -0.5510 -0.3255 -0.3205 0.0408 0.0581 0.0785 0.0795 5.5748 5.5791 5.7520 5.7567 5.9564 5.9586 8.2825 8.2846 12.1783 12.2901 12.3571 12.4624 12.4901 12.5121 k = 0.0362-0.0213-0.0596 ( 1361 PWs) bands (ev): -7.3111 -7.3111 -0.7201 -0.7200 -0.5721 -0.5482 -0.3247 -0.3188 0.0387 0.0590 0.0782 0.0798 5.4868 5.4919 5.7285 5.7342 5.9508 5.9539 8.3584 8.3610 12.1567 12.2634 12.3794 12.4826 12.5221 12.5447 k = 0.0422-0.0248-0.0695 ( 1365 PWs) bands (ev): -7.3010 -7.3009 -0.7188 -0.7185 -0.5731 -0.5453 -0.3237 -0.3168 0.0366 0.0597 0.0778 0.0804 5.3894 5.3952 5.7008 5.7073 5.9450 5.9488 8.4413 8.4445 12.1338 12.2357 12.4022 12.5003 12.5640 12.5838 k = 0.0483-0.0284-0.0795 ( 1357 PWs) bands (ev): -7.2893 -7.2892 -0.7172 -0.7167 -0.5739 -0.5421 -0.3225 -0.3146 0.0345 0.0602 0.0774 0.0812 5.2847 5.2909 5.6686 5.6759 5.9387 5.9434 8.5295 8.5333 12.1101 12.2077 12.4248 12.5168 12.6142 12.6295 k = 0.0543-0.0319-0.0894 ( 1355 PWs) bands (ev): -7.2761 -7.2761 -0.7154 -0.7148 -0.5744 -0.5387 -0.3210 -0.3122 0.0323 0.0604 0.0768 0.0823 5.1740 5.1806 5.6320 5.6400 5.9322 5.9376 8.6215 8.6258 12.0861 12.1797 12.4473 12.5330 12.6711 12.6816 k = 0.0604-0.0355-0.0993 ( 1353 PWs) bands (ev): -7.2615 -7.2615 -0.7136 -0.7127 -0.5747 -0.5351 -0.3194 -0.3096 0.0301 0.0604 0.0763 0.0836 5.0588 5.0657 5.5911 5.5997 5.9253 5.9315 8.7159 8.7207 12.0624 12.1524 12.4696 12.5496 12.7335 12.7397 k = 0.0664-0.0390-0.1092 ( 1359 PWs) bands (ev): -7.2455 -7.2455 -0.7116 -0.7105 -0.5748 -0.5313 -0.3175 -0.3068 0.0279 0.0601 0.0756 0.0850 4.9403 4.9472 5.5459 5.5551 5.9179 5.9248 8.8119 8.8171 12.0393 12.1261 12.4920 12.5666 12.7999 12.8038 k = 0.0724-0.0425-0.1192 ( 1355 PWs) bands (ev): -7.2281 -7.2280 -0.7095 -0.7080 -0.5745 -0.5272 -0.3155 -0.3038 0.0257 0.0597 0.0749 0.0867 4.8192 4.8262 5.4966 5.5064 5.9101 5.9177 8.9085 8.9141 12.0175 12.1014 12.5144 12.5841 12.8684 12.8738 k = 0.0785-0.0461-0.1291 ( 1355 PWs) bands (ev): -7.2094 -7.2093 -0.7072 -0.7053 -0.5739 -0.5229 -0.3132 -0.3006 0.0234 0.0592 0.0741 0.0885 4.6963 4.7033 5.4434 5.4536 5.9017 5.9099 9.0052 9.0111 11.9975 12.0786 12.5371 12.6024 12.9391 12.9477 k = 0.0845-0.0496-0.1390 ( 1355 PWs) bands (ev): -7.1893 -7.1892 -0.7049 -0.7024 -0.5730 -0.5182 -0.3108 -0.2972 0.0212 0.0586 0.0734 0.0905 4.5724 4.5792 5.3864 5.3971 5.8926 5.9014 9.1014 9.1075 11.9796 12.0583 12.5601 12.6212 13.0117 13.0235 k = 0.0905-0.0532-0.1490 ( 1355 PWs) bands (ev): -7.1680 -7.1679 -0.7024 -0.6993 -0.5717 -0.5133 -0.3082 -0.2935 0.0190 0.0580 0.0725 0.0925 4.4478 4.4543 5.3259 5.3369 5.8828 5.8921 9.1968 9.2029 11.9643 12.0408 12.5833 12.6406 13.0851 13.0998 k = 0.0966-0.0567-0.1589 ( 1357 PWs) bands (ev): -7.1455 -7.1453 -0.6999 -0.6960 -0.5702 -0.5081 -0.3055 -0.2897 0.0167 0.0574 0.0717 0.0947 4.3231 4.3292 5.2620 5.2733 5.8721 5.8820 9.2911 9.2971 11.9519 12.0265 12.6067 12.6605 13.1580 13.1753 k = 0.1026-0.0603-0.1688 ( 1357 PWs) bands (ev): -7.1218 -7.1216 -0.6971 -0.6923 -0.5683 -0.5025 -0.3026 -0.2857 0.0144 0.0568 0.0708 0.0969 4.1986 4.2043 5.1949 5.2065 5.8605 5.8709 9.3840 9.3898 11.9429 12.0157 12.6304 12.6809 13.2289 13.2486 k = 0.1086-0.0638-0.1788 ( 1357 PWs) bands (ev): -7.0971 -7.0968 -0.6941 -0.6884 -0.5660 -0.4967 -0.2996 -0.2814 0.0121 0.0562 0.0700 0.0992 4.0747 4.0798 5.1249 5.1367 5.8479 5.8588 9.4752 9.4808 11.9374 12.0086 12.6541 12.7015 13.2964 13.3182 k = 0.1147-0.0674-0.1887 ( 1361 PWs) bands (ev): -7.0713 -7.0710 -0.6910 -0.6842 -0.5635 -0.4905 -0.2965 -0.2770 0.0099 0.0556 0.0692 0.1016 3.9516 3.9561 5.0522 5.0642 5.8343 5.8456 9.5648 9.5701 11.9358 12.0056 12.6779 12.7223 13.3590 13.3825 k = 0.1207-0.0709-0.1986 ( 1361 PWs) bands (ev): -7.0445 -7.0442 -0.6877 -0.6796 -0.5606 -0.4841 -0.2932 -0.2723 0.0076 0.0552 0.0684 0.1040 3.8296 3.8334 4.9770 4.9891 5.8195 5.8313 9.6525 9.6574 11.9382 12.0067 12.7016 12.7432 13.4154 13.4404 k = 0.1267-0.0745-0.2086 ( 1361 PWs) bands (ev): -7.0168 -7.0164 -0.6840 -0.6745 -0.5574 -0.4774 -0.2899 -0.2674 0.0054 0.0548 0.0677 0.1065 3.7089 3.7119 4.8995 4.9118 5.8036 5.8158 9.7382 9.7428 11.9448 12.0123 12.7251 12.7640 13.4644 13.4906 k = 0.1328-0.0780-0.2185 ( 1361 PWs) bands (ev): -6.9883 -6.9879 -0.6801 -0.6689 -0.5540 -0.4704 -0.2864 -0.2623 0.0032 0.0545 0.0671 0.1091 3.5897 3.5919 4.8200 4.8324 5.7864 5.7989 9.8217 9.8262 11.9559 12.0224 12.7481 12.7845 13.5052 13.5322 k = 0.1388-0.0815-0.2284 ( 1361 PWs) bands (ev): -6.9590 -6.9585 -0.6757 -0.6628 -0.5504 -0.4632 -0.2829 -0.2570 0.0009 0.0543 0.0666 0.1116 3.4720 3.4736 4.7388 4.7512 5.7679 5.7808 9.9029 9.9076 11.9713 12.0370 12.7707 12.8045 13.5371 13.5649 k = 0.1448-0.0851-0.2384 ( 1361 PWs) bands (ev): -6.9291 -6.9285 -0.6710 -0.6562 -0.5465 -0.4558 -0.2793 -0.2515 -0.0013 0.0542 0.0662 0.1142 3.3558 3.3574 4.6560 4.6684 5.7480 5.7612 9.9817 9.9869 11.9914 12.0563 12.7925 12.8239 13.5603 13.5884 k = 0.1509-0.0886-0.2483 ( 1361 PWs) bands (ev): -6.8985 -6.8979 -0.6658 -0.6488 -0.5425 -0.4482 -0.2756 -0.2458 -0.0035 0.0542 0.0660 0.1169 3.2411 3.2436 4.5720 4.5843 5.7268 5.7403 10.0581 10.0639 12.0160 12.0803 12.8134 12.8424 13.5750 13.6034 k = 0.1569-0.0922-0.2582 ( 1361 PWs) bands (ev): -6.8675 -6.8668 -0.6601 -0.6408 -0.5383 -0.4404 -0.2719 -0.2398 -0.0056 0.0543 0.0660 0.1195 3.1283 3.1320 4.4869 4.4992 5.7041 5.7178 10.1318 10.1387 12.0451 12.1088 12.8331 12.8597 13.5822 13.6108 k = 0.1630-0.0957-0.2681 ( 1361 PWs) bands (ev): -6.8360 -6.8352 -0.6539 -0.6320 -0.5339 -0.4324 -0.2681 -0.2336 -0.0078 0.0545 0.0662 0.1222 3.0176 3.0227 4.4010 4.4132 5.6800 5.6940 10.2029 10.2109 12.0786 12.1418 12.8513 12.8757 13.5832 13.6117 k = 0.1690-0.0993-0.2781 ( 1360 PWs) bands (ev): -6.8042 -6.8033 -0.6471 -0.6224 -0.5295 -0.4243 -0.2643 -0.2271 -0.0100 0.0548 0.0667 0.1248 2.9090 2.9158 4.3145 4.3266 5.6544 5.6686 10.2712 10.2805 12.1164 12.1789 12.8678 12.8900 13.5795 13.6078 k = 0.1750-0.1028-0.2880 ( 1356 PWs) bands (ev): -6.7721 -6.7712 -0.6397 -0.6119 -0.5248 -0.4160 -0.2604 -0.2202 -0.0121 0.0552 0.0674 0.1274 2.8028 2.8113 4.2277 4.2397 5.6273 5.6417 10.3367 10.3473 12.1581 12.2200 12.8824 12.9024 13.5729 13.6011 k = 0.1811-0.1064-0.2979 ( 1356 PWs) bands (ev): -6.7399 -6.7389 -0.6317 -0.6006 -0.5201 -0.4077 -0.2564 -0.2131 -0.0142 0.0557 0.0683 0.1300 2.6990 2.7093 4.1408 4.1526 5.5988 5.6133 10.3991 10.4110 12.2034 12.2644 12.8948 12.9128 13.5655 13.5933 k = 0.1871-0.1099-0.3079 ( 1350 PWs) bands (ev): -6.7077 -6.7065 -0.6231 -0.5883 -0.5152 -0.3991 -0.2524 -0.2056 -0.0163 0.0563 0.0695 0.1326 2.5976 2.6100 4.0540 4.0656 5.5688 5.5834 10.4584 10.4716 12.2515 12.3114 12.9053 12.9215 13.5590 13.5864 k = 0.1931-0.1135-0.3178 ( 1348 PWs) bands (ev): -6.6755 -6.6742 -0.6139 -0.5753 -0.5101 -0.3905 -0.2484 -0.1977 -0.0184 0.0571 0.0709 0.1350 2.4989 2.5134 3.9675 3.9788 5.5374 5.5520 10.5142 10.5286 12.3016 12.3599 12.9142 12.9290 13.5554 13.5822 k = 0.1992-0.1170-0.3277 ( 1344 PWs) bands (ev): -6.6434 -6.6421 -0.6042 -0.5616 -0.5047 -0.3817 -0.2442 -0.1893 -0.0205 0.0582 0.0725 0.1374 2.4028 2.4196 3.8815 3.8926 5.5045 5.5192 10.5664 10.5819 12.3524 12.4082 12.9226 12.9366 13.5560 13.5822 k = 0.2052-0.1205-0.3377 ( 1344 PWs) bands (ev): -6.6116 -6.6102 -0.5939 -0.5474 -0.4988 -0.3728 -0.2401 -0.1806 -0.0226 0.0594 0.0744 0.1397 2.3094 2.3286 3.7962 3.8071 5.4702 5.4850 10.6148 10.6312 12.4020 12.4542 12.9326 12.9468 13.5620 13.5875 k = 0.2112-0.1241-0.3476 ( 1340 PWs) bands (ev): -6.5801 -6.5786 -0.5833 -0.5332 -0.4920 -0.3636 -0.2358 -0.1712 -0.0246 0.0611 0.0764 0.1419 2.2188 2.2406 3.7119 3.7226 5.4346 5.4493 10.6589 10.6762 12.4478 12.4951 12.9469 12.9628 13.5741 13.5987 k = 0.2173-0.1276-0.3575 ( 1344 PWs) bands (ev): -6.5491 -6.5475 -0.5723 -0.5199 -0.4836 -0.3542 -0.2315 -0.1614 -0.0267 0.0629 0.0786 0.1440 2.1310 2.1555 3.6288 3.6391 5.3977 5.4124 10.6986 10.7165 12.4870 12.5280 12.9689 12.9885 13.5924 13.6162 k = 0.2233-0.1312-0.3675 ( 1344 PWs) bands (ev): -6.5186 -6.5169 -0.5611 -0.5086 -0.4724 -0.3443 -0.2271 -0.1510 -0.0286 0.0652 0.0812 0.1460 2.0462 2.0734 3.5470 3.5570 5.3595 5.3742 10.7333 10.7518 12.5170 12.5512 13.0020 13.0267 13.6170 13.6399 k = 0.2293-0.1347-0.3774 ( 1342 PWs) bands (ev): -6.4887 -6.4869 -0.5498 -0.4997 -0.4583 -0.3339 -0.2225 -0.1401 -0.0304 0.0676 0.0843 0.1480 1.9643 1.9944 3.4667 3.4764 5.3202 5.3348 10.7629 10.7817 12.5369 12.5650 13.0480 13.0781 13.6477 13.6697 k = 0.2354-0.1383-0.3873 ( 1342 PWs) bands (ev): -6.4596 -6.4577 -0.5386 -0.4928 -0.4421 -0.3229 -0.2178 -0.1288 -0.0319 0.0702 0.0881 0.1499 1.8856 1.9186 3.3881 3.3975 5.2797 5.2943 10.7868 10.8057 12.5478 12.5716 13.1068 13.1414 13.6842 13.7053 k = 0.2414-0.1418-0.3973 ( 1344 PWs) bands (ev): -6.4312 -6.4292 -0.5276 -0.4871 -0.4250 -0.3109 -0.2129 -0.1175 -0.0330 0.0726 0.0932 0.1518 1.8099 1.8459 3.3114 3.3205 5.2383 5.2528 10.8048 10.8237 12.5521 12.5739 13.1765 13.2143 13.7263 13.7466 k = 0.2474-0.1454-0.4072 ( 1344 PWs) bands (ev): -6.4038 -6.4016 -0.5170 -0.4821 -0.4078 -0.2979 -0.2078 -0.1066 -0.0330 0.0746 0.0998 0.1538 1.7375 1.7766 3.2368 3.2456 5.1959 5.2102 10.8166 10.8353 12.5528 12.5744 13.2551 13.2947 13.7738 13.7933 k = 0.2535-0.1489-0.4171 ( 1342 PWs) bands (ev): -6.3772 -6.3750 -0.5069 -0.4776 -0.3912 -0.2837 -0.2024 -0.0969 -0.0312 0.0760 0.1086 0.1561 1.6684 1.7105 3.1646 3.1729 5.1526 5.1669 10.8221 10.8405 12.5523 12.5747 13.3405 13.3807 13.8265 13.8453 k = 0.2595-0.1525-0.4270 ( 1342 PWs) bands (ev): -6.3517 -6.3494 -0.4974 -0.4735 -0.3759 -0.2685 -0.1967 -0.0898 -0.0267 0.0769 0.1196 0.1587 1.6027 1.6478 3.0948 3.1027 5.1086 5.1227 10.8213 10.8392 12.5525 12.5762 13.4310 13.4708 13.8843 13.9026 k = 0.2656-0.1560-0.4370 ( 1342 PWs) bands (ev): -6.3273 -6.3249 -0.4887 -0.4696 -0.3621 -0.2524 -0.1905 -0.0859 -0.0188 0.0771 0.1331 0.1621 1.5406 1.5885 3.0276 3.0352 5.0640 5.0779 10.8142 10.8315 12.5541 12.5794 13.5253 13.5638 13.9470 13.9651 k = 0.2716-0.1596-0.4469 ( 1344 PWs) bands (ev): -6.3040 -6.3015 -0.4809 -0.4659 -0.3498 -0.2363 -0.1838 -0.0852 -0.0080 0.0766 0.1491 0.1669 1.4821 1.5327 2.9634 2.9705 5.0187 5.0324 10.8012 10.8178 12.5576 12.5844 13.6224 13.6587 14.0146 14.0329 k = 0.2776-0.1631-0.4568 ( 1342 PWs) bands (ev): -6.2818 -6.2793 -0.4738 -0.4625 -0.3392 -0.2209 -0.1763 -0.0869 0.0049 0.0754 0.1654 0.1755 1.4274 1.4805 2.9022 2.9089 4.9730 4.9866 10.7826 10.7985 12.5626 12.5910 13.7212 13.7548 14.0868 14.1057 k = 0.2837-0.1666-0.4668 ( 1340 PWs) bands (ev): -6.2609 -6.2583 -0.4678 -0.4591 -0.3301 -0.2070 -0.1680 -0.0900 0.0187 0.0735 0.1764 0.1941 1.3768 1.4319 2.8443 2.8505 4.9270 4.9403 10.7589 10.7740 12.5686 12.5984 13.8212 13.8514 14.1636 14.1835 k = 0.2897-0.1702-0.4767 ( 1342 PWs) bands (ev): -6.2412 -6.2386 -0.4629 -0.4556 -0.3225 -0.1952 -0.1593 -0.0940 0.0324 0.0707 0.1866 0.2183 1.3303 1.3872 2.7899 2.7956 4.8807 4.8938 10.7308 10.7450 12.5746 12.6055 13.9216 13.9482 14.2444 14.2658 k = 0.2957-0.1737-0.4866 ( 1342 PWs) bands (ev): -6.2228 -6.2201 -0.4594 -0.4518 -0.3162 -0.1852 -0.1509 -0.0982 0.0453 0.0671 0.1992 0.2451 1.2882 1.3463 2.7392 2.7445 4.8342 4.8471 10.6987 10.7121 12.5792 12.6112 14.0220 14.0448 14.3290 14.3520 k = 0.3018-0.1773-0.4966 ( 1342 PWs) bands (ev): -6.2056 -6.2029 -0.4570 -0.4477 -0.3113 -0.1768 -0.1442 -0.1018 0.0566 0.0631 0.2145 0.2735 1.2509 1.3095 2.6925 2.6974 4.7877 4.8003 10.6633 10.6758 12.5809 12.6136 14.1221 14.1413 14.4163 14.4409 k = 0.3078-0.1808-0.5065 ( 1342 PWs) bands (ev): -6.1897 -6.1869 -0.4557 -0.4436 -0.3078 -0.1695 -0.1404 -0.1036 0.0566 0.0677 0.2325 0.3029 1.2185 1.2770 2.6500 2.6546 4.7413 4.7536 10.6251 10.6368 12.5779 12.6111 14.2217 14.2379 14.5056 14.5316 k = 0.3138-0.1844-0.5164 ( 1338 PWs) bands (ev): -6.1751 -6.1723 -0.4550 -0.4395 -0.3058 -0.1633 -0.1396 -0.1030 0.0506 0.0760 0.2524 0.3323 1.1913 1.2489 2.6120 2.6165 4.6950 4.7070 10.5848 10.5956 12.5684 12.6015 14.3205 14.3346 14.5956 14.6225 k = 0.3199-0.1879-0.5264 ( 1334 PWs) bands (ev): -6.1617 -6.1588 -0.4551 -0.4355 -0.3053 -0.1590 -0.1405 -0.1006 0.0437 0.0830 0.2732 0.3610 1.1698 1.2256 2.5786 2.5834 4.6490 4.6607 10.5427 10.5526 12.5502 12.5830 14.4183 14.4317 14.6850 14.7123 k = 0.3259-0.1915-0.5363 ( 1338 PWs) bands (ev): -6.1495 -6.1466 -0.4558 -0.4318 -0.3065 -0.1581 -0.1401 -0.0974 0.0361 0.0889 0.2936 0.3879 1.1539 1.2072 2.5503 2.5556 4.6033 4.6148 10.4994 10.5084 12.5215 12.5533 14.5149 14.5289 14.7726 14.8001 k = 0.3319-0.1950-0.5462 ( 1336 PWs) bands (ev): -6.1385 -6.1356 -0.4572 -0.4281 -0.3094 -0.1605 -0.1374 -0.0938 0.0280 0.0939 0.3128 0.4123 1.1439 1.1940 2.5273 2.5336 4.5581 4.5693 10.4552 10.4634 12.4805 12.5109 14.6097 14.6257 14.8578 14.8852 k = 0.3380-0.1986-0.5562 ( 1336 PWs) bands (ev): -6.1286 -6.1257 -0.4591 -0.4245 -0.3141 -0.1642 -0.1340 -0.0901 0.0195 0.0984 0.3298 0.4333 1.1397 1.1859 2.5102 2.5177 4.5135 4.5244 10.4104 10.4178 12.4258 12.4542 14.7020 14.7209 14.9409 14.9684 k = 0.3440-0.2021-0.5661 ( 1330 PWs) bands (ev): -6.1198 -6.1170 -0.4617 -0.4210 -0.3205 -0.1680 -0.1310 -0.0861 0.0109 0.1024 0.3439 0.4504 1.1410 1.1828 2.4992 2.5082 4.4696 4.4801 10.3654 10.3719 12.3566 12.3826 14.7908 14.8126 15.0238 15.0514 k = 0.3500-0.2056-0.5760 ( 1336 PWs) bands (ev): -6.1121 -6.1093 -0.4649 -0.4179 -0.3285 -0.1715 -0.1289 -0.0818 0.0022 0.1060 0.3549 0.4632 1.1470 1.1844 2.4947 2.5055 4.4264 4.4366 10.3203 10.3259 12.2728 12.2959 14.8749 14.8991 15.1096 15.1370 k = 0.3561-0.2092-0.5860 ( 1340 PWs) bands (ev): -6.1054 -6.1026 -0.4686 -0.4152 -0.3376 -0.1745 -0.1280 -0.0770 -0.0064 0.1094 0.3626 0.4717 1.1571 1.1901 2.4973 2.5098 4.3841 4.3939 10.2754 10.2802 12.1748 12.1948 14.9542 14.9792 15.2012 15.2277 k = 0.3621-0.2127-0.5959 ( 1342 PWs) bands (ev): -6.0996 -6.0969 -0.4729 -0.4131 -0.3473 -0.1771 -0.1283 -0.0718 -0.0145 0.1125 0.3673 0.4761 1.1703 1.1990 2.5070 2.5214 4.3428 4.3522 10.2308 10.2347 12.0638 12.0807 15.0296 15.0539 15.3002 15.3250 k = 0.3682-0.2163-0.6058 ( 1344 PWs) bands (ev): -6.0947 -6.0920 -0.4777 -0.4123 -0.3567 -0.1793 -0.1295 -0.0665 -0.0219 0.1155 0.3694 0.4768 1.1854 1.2102 2.5242 2.5405 4.3024 4.3114 10.1866 10.1897 11.9414 11.9552 15.1032 15.1258 15.4061 15.4287 k = 0.3742-0.2198-0.6157 ( 1342 PWs) bands (ev): -6.0906 -6.0880 -0.4831 -0.4138 -0.3645 -0.1814 -0.1314 -0.0617 -0.0281 0.1183 0.3692 0.4742 1.2015 1.2228 2.5489 2.5670 4.2633 4.2718 10.1428 10.1451 11.8096 11.8206 15.1771 15.1976 15.5178 15.5383 k = 0.6258 0.0663-0.4141 ( 1342 PWs) bands (ev): -6.0906 -6.0880 -0.4831 -0.4138 -0.3645 -0.1814 -0.1314 -0.0617 -0.0281 0.1183 0.3692 0.4742 1.2015 1.2228 2.5489 2.5670 4.2633 4.2718 10.1428 10.1451 11.8096 11.8206 15.1771 15.1976 15.5178 15.5383 k = 0.6198 0.0768-0.4141 ( 1340 PWs) bands (ev): -6.0873 -6.0847 -0.4889 -0.4187 -0.3692 -0.1835 -0.1337 -0.0586 -0.0318 0.1209 0.3672 0.4691 1.2176 1.2358 2.5807 2.6005 4.2256 4.2337 10.0997 10.1013 11.6715 11.6799 15.2525 15.2709 15.6333 15.6519 k = 0.6138 0.0873-0.4141 ( 1340 PWs) bands (ev): -6.0846 -6.0821 -0.4951 -0.4271 -0.3706 -0.1858 -0.1363 -0.0590 -0.0315 0.1233 0.3639 0.4620 1.2331 1.2486 2.6196 2.6409 4.1891 4.1968 10.0567 10.0582 11.5282 11.5345 15.3310 15.3472 15.7525 15.7696 k = 0.6078 0.0977-0.4141 ( 1342 PWs) bands (ev): -6.0826 -6.0802 -0.5018 -0.4382 -0.3695 -0.1883 -0.1388 -0.0626 -0.0277 0.1255 0.3595 0.4532 1.2474 1.2608 2.6651 2.6876 4.1541 4.1613 10.0135 10.0157 11.3818 11.3864 15.4131 15.4273 15.8748 15.8908 k = 0.6018 0.1082-0.4141 ( 1338 PWs) bands (ev): -6.0811 -6.0787 -0.5087 -0.4506 -0.3667 -0.1912 -0.1410 -0.0677 -0.0219 0.1276 0.3545 0.4434 1.2604 1.2719 2.7167 2.7402 4.1204 4.1272 9.9703 9.9734 11.2342 11.2378 15.4988 15.5113 15.9999 16.0149 k = 0.5959 0.1187-0.4141 ( 1344 PWs) bands (ev): -6.0800 -6.0778 -0.5160 -0.4636 -0.3630 -0.1944 -0.1431 -0.0736 -0.0153 0.1293 0.3491 0.4328 1.2719 1.2818 2.7735 2.7977 4.0882 4.0946 9.9266 9.9310 11.0873 11.0907 15.5880 15.5989 16.1272 16.1416 k = 0.5899 0.1291-0.4141 ( 1344 PWs) bands (ev): -6.0794 -6.0773 -0.5235 -0.4768 -0.3587 -0.1978 -0.1447 -0.0796 -0.0082 0.1307 0.3435 0.4217 1.2818 1.2904 2.8349 2.8594 4.0577 4.0635 9.8822 9.8879 10.9432 10.9470 15.6802 15.6898 16.2564 16.2704 k = 0.5839 0.1396-0.4141 ( 1340 PWs) bands (ev): -6.0791 -6.0771 -0.5311 -0.4899 -0.3538 -0.2014 -0.1460 -0.0857 -0.0009 0.1319 0.3380 0.4106 1.2903 1.2977 2.8997 2.9244 4.0287 4.0340 9.8364 9.8436 10.8042 10.8085 15.7750 15.7835 16.3872 16.4010 k = 0.5779 0.1501-0.4141 ( 1340 PWs) bands (ev): -6.0791 -6.0772 -0.5387 -0.5026 -0.3486 -0.2052 -0.1471 -0.0918 0.0064 0.1326 0.3326 0.3995 1.2974 1.3039 2.9672 2.9916 4.0014 4.0062 9.7887 9.7974 10.6722 10.6772 15.8719 15.8796 16.5193 16.5331 k = 0.5719 0.1605-0.4141 ( 1336 PWs) bands (ev): -6.0794 -6.0776 -0.5462 -0.5148 -0.3431 -0.2090 -0.1480 -0.0979 0.0138 0.1329 0.3275 0.3887 1.3033 1.3091 3.0362 3.0601 3.9759 3.9802 9.7382 9.7484 10.5494 10.5552 15.9702 15.9774 16.6521 16.6661 k = 0.5659 0.1710-0.4141 ( 1338 PWs) bands (ev): -6.0798 -6.0781 -0.5535 -0.5264 -0.3373 -0.2128 -0.1487 -0.1040 0.0212 0.1328 0.3228 0.3782 1.3082 1.3133 3.1056 3.1288 3.9521 3.9559 9.6844 9.6960 10.4378 10.4442 16.0693 16.0761 16.7852 16.7996 k = 0.5599 0.1815-0.4141 ( 1338 PWs) bands (ev): -6.0803 -6.0788 -0.5605 -0.5373 -0.3313 -0.2166 -0.1493 -0.1098 0.0285 0.1321 0.3185 0.3683 1.3123 1.3167 3.1745 3.1966 3.9302 3.9335 9.6269 9.6396 10.3390 10.3459 16.1683 16.1750 16.9179 16.9331 k = 0.5539 0.1920-0.4141 ( 1338 PWs) bands (ev): -6.0810 -6.0796 -0.5671 -0.5474 -0.3251 -0.2205 -0.1499 -0.1155 0.0357 0.1309 0.3148 0.3591 1.3155 1.3194 3.2416 3.2625 3.9101 3.9130 9.5660 9.5794 10.2539 10.2612 16.2665 16.2732 17.0496 17.0657 k = 0.5479 0.2024-0.4141 ( 1338 PWs) bands (ev): -6.0817 -6.0804 -0.5733 -0.5566 -0.3188 -0.2245 -0.1503 -0.1209 0.0429 0.1291 0.3116 0.3505 1.3182 1.3215 3.3060 3.3253 3.8919 3.8944 9.5030 9.5165 10.1828 10.1900 16.3627 16.3695 17.1792 17.1966 k = 0.5419 0.2129-0.4141 ( 1338 PWs) bands (ev): -6.0823 -6.0812 -0.5788 -0.5650 -0.3123 -0.2286 -0.1507 -0.1259 0.0500 0.1267 0.3090 0.3427 1.3204 1.3232 3.3665 3.3840 3.8755 3.8779 9.4396 9.4527 10.1248 10.1316 16.4557 16.4627 17.3055 17.3245 k = 0.5359 0.2234-0.4141 ( 1342 PWs) bands (ev): -6.0830 -6.0820 -0.5837 -0.5724 -0.3057 -0.2331 -0.1510 -0.1305 0.0570 0.1238 0.3070 0.3356 1.3221 1.3245 3.4220 3.4376 3.8610 3.8633 9.3785 9.3906 10.0784 10.0846 16.5441 16.5511 17.4267 17.4479 k = 0.5300 0.2338-0.4141 ( 1342 PWs) bands (ev): -6.0836 -6.0828 -0.5879 -0.5788 -0.2990 -0.2377 -0.1511 -0.1347 0.0639 0.1203 0.3057 0.3293 1.3235 1.3254 3.4715 3.4850 3.8485 3.8508 9.3221 9.3328 10.0422 10.0475 16.6260 16.6328 17.5410 17.5645 k = 0.5240 0.2443-0.4141 ( 1346 PWs) bands (ev): -6.0841 -6.0835 -0.5913 -0.5842 -0.2923 -0.2427 -0.1510 -0.1384 0.0706 0.1162 0.3050 0.3237 1.3246 1.3261 3.5141 3.5252 3.8380 3.8402 9.2729 9.2818 10.0146 10.0190 16.6991 16.7054 17.6455 17.6716 k = 0.5180 0.2548-0.4141 ( 1348 PWs) bands (ev): -6.0845 -6.0840 -0.5938 -0.5886 -0.2855 -0.2481 -0.1507 -0.1415 0.0772 0.1117 0.3050 0.3189 1.3254 1.3266 3.5487 3.5573 3.8297 3.8317 9.2327 9.2396 9.9944 9.9977 16.7609 16.7662 17.7372 17.7652 k = 0.5120 0.2652-0.4141 ( 1354 PWs) bands (ev): -6.0848 -6.0844 -0.5954 -0.5920 -0.2789 -0.2537 -0.1502 -0.1442 0.0835 0.1067 0.3056 0.3148 1.3260 1.3268 3.5747 3.5805 3.8237 3.8253 9.2033 9.2080 9.9807 9.9829 16.8083 16.8123 17.8125 17.8397 k = 0.5060 0.2757-0.4141 ( 1352 PWs) bands (ev): -6.0849 -6.0847 -0.5960 -0.5944 -0.2723 -0.2596 -0.1493 -0.1463 0.0898 0.1014 0.3069 0.3115 1.3265 1.3268 3.5912 3.5942 3.8202 3.8211 9.1857 9.1881 9.9730 9.9741 16.8387 16.8408 17.8674 17.8863 k = 0.5000 0.2862-0.4141 ( 1352 PWs) bands (ev): -6.0849 -6.0849 -0.5957 -0.5957 -0.2658 -0.2658 -0.1480 -0.1480 0.0957 0.0957 0.3089 0.3089 1.3267 1.3267 3.5978 3.5978 3.8194 3.8194 9.1806 9.1806 9.9708 9.9708 16.8498 16.8498 17.8952 17.8952 k = 0.5000 0.2862-0.4141 ( 1352 PWs) bands (ev): -6.0849 -6.0849 -0.5957 -0.5957 -0.2658 -0.2658 -0.1480 -0.1480 0.0957 0.0957 0.3089 0.3089 1.3267 1.3267 3.5978 3.5978 3.8194 3.8194 9.1806 9.1806 9.9708 9.9708 16.8498 16.8498 17.8952 17.8952 k = 0.5060 0.2896-0.4045 ( 1352 PWs) bands (ev): -6.0850 -6.0849 -0.5993 -0.5917 -0.2689 -0.2630 -0.1569 -0.1388 0.0896 0.1016 0.3075 0.3110 1.3262 1.3275 3.5984 3.5990 3.8149 3.8164 9.1829 9.1836 9.9757 9.9761 16.8405 16.8440 17.8870 17.8981 k = 0.5120 0.2930-0.3948 ( 1354 PWs) bands (ev): -6.0852 -6.0849 -0.6024 -0.5872 -0.2724 -0.2605 -0.1654 -0.1294 0.0833 0.1072 0.3067 0.3138 1.3259 1.3286 3.6008 3.6021 3.8032 3.8061 9.1904 9.1918 9.9907 9.9916 16.8165 16.8232 17.8733 17.8950 k = 0.5180 0.2964-0.3852 ( 1355 PWs) bands (ev): -6.0854 -6.0850 -0.6051 -0.5824 -0.2761 -0.2583 -0.1734 -0.1198 0.0770 0.1125 0.3067 0.3174 1.3258 1.3299 3.6051 3.6071 3.7843 3.7887 9.2029 9.2048 10.0161 10.0173 16.7790 16.7884 17.8528 17.8837 k = 0.5240 0.2999-0.3756 ( 1354 PWs) bands (ev): -6.0858 -6.0852 -0.6073 -0.5771 -0.2801 -0.2562 -0.1808 -0.1102 0.0707 0.1174 0.3073 0.3218 1.3260 1.3314 3.6112 3.6138 3.7588 3.7645 9.2197 9.2221 10.0519 10.0535 16.7294 16.7410 17.8221 17.8566 k = 0.5300 0.3033-0.3660 ( 1350 PWs) bands (ev): -6.0862 -6.0855 -0.6090 -0.5715 -0.2845 -0.2543 -0.1877 -0.1006 0.0646 0.1218 0.3086 0.3269 1.3265 1.3332 3.6191 3.6223 3.7273 3.7342 9.2403 9.2429 10.0984 10.1001 16.6696 16.6826 17.7718 17.7925 k = 0.5359 0.3067-0.3564 ( 1344 PWs) bands (ev): -6.0867 -6.0859 -0.6104 -0.5656 -0.2891 -0.2527 -0.1939 -0.0912 0.0587 0.1258 0.3105 0.3328 1.3271 1.3353 3.6282 3.6322 3.6905 3.6988 9.2639 9.2666 10.1554 10.1573 16.6010 16.6148 17.6908 17.6997 k = 0.5419 0.3102-0.3468 ( 1340 PWs) bands (ev): -6.0874 -6.0864 -0.6113 -0.5595 -0.2940 -0.2512 -0.1995 -0.0821 0.0530 0.1293 0.3130 0.3394 1.3280 1.3376 3.6354 3.6376 3.6553 3.6621 9.2899 9.2926 10.2228 10.2249 16.5254 16.5395 17.5903 17.5952 k = 0.5479 0.3136-0.3372 ( 1342 PWs) bands (ev): -6.0882 -6.0871 -0.6119 -0.5532 -0.2992 -0.2500 -0.2045 -0.0735 0.0477 0.1322 0.3160 0.3466 1.3291 1.3402 3.5994 3.6074 3.6581 3.6613 9.3178 9.3202 10.3004 10.3025 16.4440 16.4579 17.4808 17.4840 k = 0.5539 0.3170-0.3276 ( 1343 PWs) bands (ev): -6.0892 -6.0880 -0.6121 -0.5470 -0.3045 -0.2489 -0.2089 -0.0655 0.0429 0.1345 0.3197 0.3544 1.3305 1.3431 3.5504 3.5601 3.6719 3.6765 9.3472 9.3492 10.3876 10.3898 16.3582 16.3715 17.3661 17.3685 k = 0.5599 0.3204-0.3180 ( 1343 PWs) bands (ev): -6.0904 -6.0890 -0.6121 -0.5408 -0.3098 -0.2481 -0.2126 -0.0584 0.0388 0.1364 0.3238 0.3628 1.3321 1.3462 3.4986 3.5089 3.6884 3.6938 9.3778 9.3793 10.4836 10.4860 16.2690 16.2813 17.2483 17.2502 k = 0.5659 0.3239-0.3084 ( 1343 PWs) bands (ev): -6.0919 -6.0904 -0.6117 -0.5348 -0.3152 -0.2474 -0.2157 -0.0522 0.0355 0.1378 0.3284 0.3715 1.3339 1.3496 3.4449 3.4558 3.7070 3.7129 9.4094 9.4103 10.5876 10.5902 16.1773 16.1882 17.1286 17.1302 k = 0.5719 0.3273-0.2988 ( 1344 PWs) bands (ev): -6.0936 -6.0920 -0.6112 -0.5291 -0.3204 -0.2469 -0.2182 -0.0473 0.0332 0.1387 0.3335 0.3805 1.3359 1.3533 3.3904 3.4014 3.7272 3.7338 9.4419 9.4422 10.6986 10.7016 16.0838 16.0931 17.0079 17.0092 k = 0.5779 0.3307-0.2892 ( 1345 PWs) bands (ev): -6.0956 -6.0939 -0.6105 -0.5238 -0.3255 -0.2467 -0.2200 -0.0438 0.0320 0.1391 0.3389 0.3897 1.3383 1.3573 3.3357 3.3469 3.7491 3.7562 9.4750 9.4754 10.8155 10.8190 15.9891 15.9965 16.8868 16.8880 k = 0.5839 0.3342-0.2796 ( 1345 PWs) bands (ev): -6.0980 -6.0962 -0.6096 -0.5191 -0.3304 -0.2467 -0.2213 -0.0417 0.0319 0.1392 0.3445 0.3988 1.3410 1.3616 3.2817 3.2928 3.7727 3.7803 9.5087 9.5099 10.9371 10.9413 15.8938 15.8989 16.7660 16.7671 k = 0.5899 0.3376-0.2700 ( 1343 PWs) bands (ev): -6.1007 -6.0988 -0.6085 -0.5150 -0.3351 -0.2470 -0.2219 -0.0409 0.0328 0.1390 0.3502 0.4078 1.3441 1.3664 3.2291 3.2399 3.7977 3.8058 9.5435 9.5453 11.0623 11.0673 15.7982 15.8009 16.6457 16.6467 k = 0.5959 0.3410-0.2604 ( 1344 PWs) bands (ev): -6.1039 -6.1019 -0.6074 -0.5117 -0.3395 -0.2475 -0.2219 -0.0413 0.0345 0.1384 0.3559 0.4165 1.3476 1.3715 3.1785 3.1889 3.8243 3.8329 9.5792 9.5818 11.1896 11.1956 15.7025 15.7027 16.5264 16.5273 k = 0.6018 0.3445-0.2508 ( 1346 PWs) bands (ev): -6.1076 -6.1055 -0.6063 -0.5092 -0.3436 -0.2483 -0.2213 -0.0426 0.0367 0.1374 0.3613 0.4246 1.3518 1.3773 3.1307 3.1406 3.8523 3.8613 9.6160 9.6194 11.3178 11.3251 15.6041 15.6074 16.4082 16.4090 k = 0.6078 0.3479-0.2412 ( 1345 PWs) bands (ev): -6.1117 -6.1096 -0.6051 -0.5076 -0.3475 -0.2494 -0.2200 -0.0446 0.0391 0.1363 0.3662 0.4320 1.3566 1.3836 3.0862 3.0954 3.8817 3.8911 9.6540 9.6580 11.4454 11.4542 15.5056 15.5123 16.2915 16.2922 k = 0.6138 0.3513-0.2316 ( 1345 PWs) bands (ev): -6.1165 -6.1142 -0.6039 -0.5069 -0.3512 -0.2508 -0.2181 -0.0469 0.0416 0.1348 0.3704 0.4384 1.3623 1.3908 3.0455 3.0539 3.9124 3.9222 9.6931 9.6978 11.5710 11.5815 15.4071 15.4175 16.1764 16.1771 k = 0.6198 0.3547-0.2220 ( 1347 PWs) bands (ev): -6.1218 -6.1195 -0.6028 -0.5071 -0.3548 -0.2525 -0.2157 -0.0495 0.0438 0.1332 0.3737 0.4437 1.3691 1.3989 3.0092 3.0167 3.9443 3.9546 9.7333 9.7388 11.6931 11.7054 15.3084 15.3228 16.0631 16.0636 k = 0.6258 0.3582-0.2124 ( 1349 PWs) bands (ev): -6.1278 -6.1255 -0.6017 -0.5081 -0.3584 -0.2545 -0.2128 -0.0524 0.0458 0.1313 0.3757 0.4477 1.3772 1.4081 2.9775 2.9841 3.9775 3.9882 9.7746 9.7809 11.8100 11.8244 15.2093 15.2279 15.9516 15.9521 k = 0.6258 0.3582-0.2124 ( 1349 PWs) bands (ev): -6.1278 -6.1255 -0.6017 -0.5081 -0.3584 -0.2545 -0.2128 -0.0524 0.0458 0.1313 0.3757 0.4477 1.3772 1.4081 2.9775 2.9841 3.9775 3.9882 9.7746 9.7809 11.8100 11.8244 15.2093 15.2279 15.9516 15.9521 k = 0.6224 0.3562-0.2012 ( 1347 PWs) bands (ev): -6.1344 -6.1320 -0.6040 -0.5129 -0.3653 -0.2587 -0.2118 -0.0571 0.0445 0.1296 0.3769 0.4497 1.4200 1.4511 2.9356 2.9412 4.0047 4.0156 9.7985 9.8051 11.8819 11.8976 15.1160 15.1384 15.8517 15.8517 k = 0.6190 0.3543-0.1900 ( 1342 PWs) bands (ev): -6.1422 -6.1398 -0.6064 -0.5185 -0.3716 -0.2636 -0.2108 -0.0618 0.0434 0.1278 0.3770 0.4505 1.4643 1.4954 2.8990 2.9036 4.0338 4.0449 9.8241 9.8310 11.9520 11.9691 15.0091 15.0357 15.7431 15.7437 k = 0.6156 0.3523-0.1788 ( 1342 PWs) bands (ev): -6.1511 -6.1487 -0.6091 -0.5248 -0.3776 -0.2693 -0.2097 -0.0663 0.0424 0.1258 0.3763 0.4505 1.5085 1.5393 2.8689 2.8727 4.0647 4.0761 9.8512 9.8583 12.0192 12.0380 14.8933 14.9241 15.6275 15.6286 k = 0.6122 0.3504-0.1676 ( 1340 PWs) bands (ev): -6.1610 -6.1586 -0.6118 -0.5318 -0.3831 -0.2755 -0.2085 -0.0706 0.0417 0.1239 0.3751 0.4498 1.5508 1.5812 2.8467 2.8498 4.0974 4.1089 9.8796 9.8870 12.0826 12.1033 14.7732 14.8080 15.5063 15.5079 k = 0.6088 0.3484-0.1564 ( 1342 PWs) bands (ev): -6.1719 -6.1695 -0.6147 -0.5393 -0.3883 -0.2824 -0.2072 -0.0746 0.0412 0.1220 0.3735 0.4487 1.5894 1.6189 2.8337 2.8365 4.1317 4.1433 9.9091 9.9168 12.1410 12.1636 14.6527 14.6914 15.3807 15.3827 k = 0.6054 0.3465-0.1452 ( 1338 PWs) bands (ev): -6.1836 -6.1812 -0.6176 -0.5472 -0.3931 -0.2897 -0.2057 -0.0781 0.0410 0.1201 0.3716 0.4473 1.6226 1.6508 2.8315 2.8342 4.1675 4.1792 9.9394 9.9473 12.1928 12.2175 14.5355 14.5780 15.2517 15.2541 k = 0.6020 0.3445-0.1340 ( 1340 PWs) bands (ev): -6.1960 -6.1937 -0.6207 -0.5553 -0.3977 -0.2973 -0.2040 -0.0812 0.0411 0.1183 0.3695 0.4456 1.6487 1.6752 2.8412 2.8441 4.2047 4.2165 9.9702 9.9783 12.2365 12.2634 14.4252 14.4711 15.1204 15.1232 k = 0.5986 0.3426-0.1228 ( 1342 PWs) bands (ev): -6.2091 -6.2068 -0.6239 -0.5636 -0.4021 -0.3053 -0.2022 -0.0839 0.0415 0.1166 0.3673 0.4439 1.6666 1.6910 2.8637 2.8671 4.2432 4.2549 10.0010 10.0092 12.2703 12.2992 14.3249 14.3741 14.9877 14.9909 k = 0.5952 0.3407-0.1117 ( 1340 PWs) bands (ev): -6.2228 -6.2205 -0.6271 -0.5718 -0.4064 -0.3135 -0.2000 -0.0860 0.0421 0.1152 0.3650 0.4421 1.6760 1.6980 2.8991 2.9034 4.2828 4.2945 10.0313 10.0396 12.2925 12.3233 14.2378 14.2899 14.8543 14.8579 k = 0.5918 0.3387-0.1005 ( 1348 PWs) bands (ev): -6.2369 -6.2347 -0.6303 -0.5801 -0.4106 -0.3219 -0.1977 -0.0877 0.0431 0.1138 0.3626 0.4402 1.6770 1.6964 2.9471 2.9523 4.3233 4.3350 10.0604 10.0688 12.3018 12.3340 14.1665 14.2208 14.7210 14.7251 k = 0.5884 0.3368-0.0893 ( 1350 PWs) bands (ev): -6.2514 -6.2492 -0.6336 -0.5882 -0.4147 -0.3304 -0.1951 -0.0888 0.0443 0.1127 0.3602 0.4383 1.6705 1.6871 3.0065 3.0127 4.3648 4.3764 10.0877 10.0961 12.2977 12.3306 14.1128 14.1687 14.5885 14.5931 k = 0.5850 0.3348-0.0781 ( 1350 PWs) bands (ev): -6.2662 -6.2641 -0.6369 -0.5961 -0.4186 -0.3388 -0.1922 -0.0895 0.0459 0.1118 0.3577 0.4363 1.6574 1.6713 3.0761 3.0833 4.4069 4.4184 10.1121 10.1204 12.2805 12.3135 14.0773 14.1342 14.4572 14.4626 k = 0.5816 0.3329-0.0669 ( 1350 PWs) bands (ev): -6.2812 -6.2791 -0.6403 -0.6038 -0.4225 -0.3472 -0.1890 -0.0897 0.0478 0.1111 0.3553 0.4344 1.6390 1.6502 3.1545 3.1625 4.4496 4.4609 10.1325 10.1408 12.2520 12.2843 14.0589 14.1167 14.3277 14.3345 k = 0.5782 0.3309-0.0557 ( 1350 PWs) bands (ev): -6.2963 -6.2942 -0.6436 -0.6113 -0.4263 -0.3554 -0.1856 -0.0895 0.0500 0.1106 0.3527 0.4323 1.6165 1.6252 3.2402 3.2491 4.4926 4.5038 10.1478 10.1558 12.2148 12.2461 14.0541 14.1142 14.2009 14.2112 k = 0.5748 0.3290-0.0445 ( 1356 PWs) bands (ev): -6.3113 -6.3093 -0.6469 -0.6185 -0.4299 -0.3635 -0.1819 -0.0890 0.0525 0.1103 0.3501 0.4302 1.5909 1.5972 3.3321 3.3416 4.5359 4.5469 10.1564 10.1641 12.1727 12.2026 14.0399 14.0724 14.1135 14.1291 k = 0.5714 0.3270-0.0333 ( 1352 PWs) bands (ev): -6.3263 -6.3244 -0.6502 -0.6253 -0.4335 -0.3714 -0.1780 -0.0881 0.0553 0.1103 0.3475 0.4280 1.5632 1.5671 3.4291 3.4389 4.5793 4.5900 10.1570 10.1641 12.1295 12.1579 13.9461 13.9517 14.1093 14.1500 k = 0.5680 0.3251-0.0221 ( 1350 PWs) bands (ev): -6.3412 -6.3393 -0.6535 -0.6319 -0.4368 -0.3790 -0.1738 -0.0869 0.0586 0.1106 0.3449 0.4257 1.5340 1.5358 3.5300 3.5402 4.6225 4.6330 10.1479 10.1545 12.0889 12.1159 13.8315 13.8330 14.1373 14.1803 k = 0.5646 0.3231-0.0109 ( 1352 PWs) bands (ev): -6.3558 -6.3540 -0.6568 -0.6382 -0.4401 -0.3863 -0.1695 -0.0856 0.0621 0.1110 0.3422 0.4232 1.5037 1.5039 3.6340 3.6444 4.6654 4.6756 10.1281 10.1340 12.0544 12.0802 13.7175 13.7177 14.1739 14.2166 k = 0.5612 0.3212 0.0003 ( 1358 PWs) bands (ev): -6.3701 -6.3684 -0.6601 -0.6442 -0.4432 -0.3934 -0.1650 -0.0841 0.0660 0.1117 0.3394 0.4206 1.4715 1.4736 3.7404 3.7509 4.7079 4.7177 10.0966 10.1018 12.0286 12.0533 13.6061 13.6066 14.2148 14.2565 k = 0.5578 0.3192 0.0114 ( 1357 PWs) bands (ev): -6.3841 -6.3824 -0.6632 -0.6499 -0.4460 -0.4000 -0.1603 -0.0825 0.0702 0.1126 0.3366 0.4178 1.4395 1.4433 3.8484 3.8590 4.7496 4.7591 10.0534 10.0577 12.0131 12.0370 13.4987 13.4995 14.2575 14.2982 k = 0.5544 0.3173 0.0226 ( 1357 PWs) bands (ev): -6.3976 -6.3960 -0.6663 -0.6552 -0.4486 -0.4063 -0.1555 -0.0809 0.0748 0.1138 0.3339 0.4147 1.4081 1.4134 3.9574 3.9678 4.7906 4.7997 9.9988 10.0023 12.0088 12.0321 13.3956 13.3967 14.3004 14.3399 k = 0.5510 0.3154 0.0338 ( 1357 PWs) bands (ev): -6.4106 -6.4091 -0.6694 -0.6602 -0.4510 -0.4122 -0.1506 -0.0793 0.0797 0.1151 0.3311 0.4114 1.3776 1.3842 4.0666 4.0769 4.8304 4.8391 9.9339 9.9367 12.0156 12.0383 13.2971 13.2983 14.3420 14.3804 k = 0.5476 0.3134 0.0450 ( 1353 PWs) bands (ev): -6.4230 -6.4216 -0.6723 -0.6648 -0.4532 -0.4176 -0.1456 -0.0778 0.0849 0.1167 0.3284 0.4078 1.3482 1.3560 4.1754 4.1855 4.8690 4.8772 9.8603 9.8623 12.0327 12.0550 13.2036 13.2048 14.3811 14.4183 k = 0.5442 0.3115 0.0562 ( 1353 PWs) bands (ev): -6.4348 -6.4335 -0.6752 -0.6692 -0.4551 -0.4228 -0.1406 -0.0765 0.0903 0.1184 0.3257 0.4038 1.3201 1.3289 4.2832 4.2930 4.9061 4.9139 9.7799 9.7812 12.0589 12.0808 13.1153 13.1164 14.4165 14.4526 k = 0.5408 0.3095 0.0674 ( 1355 PWs) bands (ev): -6.4459 -6.4447 -0.6779 -0.6733 -0.4568 -0.4275 -0.1355 -0.0754 0.0960 0.1203 0.3232 0.3996 1.2936 1.3032 4.3890 4.3985 4.9415 4.9488 9.6945 9.6952 12.0928 12.1142 13.0324 13.0334 14.4476 14.4825 k = 0.5374 0.3076 0.0786 ( 1357 PWs) bands (ev): -6.4563 -6.4552 -0.6806 -0.6770 -0.4583 -0.4319 -0.1305 -0.0745 0.1017 0.1224 0.3209 0.3950 1.2687 1.2789 4.4923 4.5013 4.9751 4.9819 9.6063 9.6064 12.1328 12.1536 12.9551 12.9561 14.4738 14.5073 k = 0.5340 0.3056 0.0898 ( 1357 PWs) bands (ev): -6.4660 -6.4649 -0.6831 -0.6804 -0.4595 -0.4359 -0.1255 -0.0738 0.1075 0.1246 0.3189 0.3901 1.2457 1.2562 4.5921 4.6006 5.0065 5.0129 9.5169 9.5172 12.1772 12.1974 12.8838 12.8846 14.4946 14.5267 k = 0.5306 0.3037 0.1010 ( 1355 PWs) bands (ev): -6.4748 -6.4739 -0.6854 -0.6835 -0.4605 -0.4396 -0.1206 -0.0734 0.1133 0.1269 0.3172 0.3849 1.2247 1.2351 4.6874 4.6955 5.0358 5.0415 9.4285 9.4291 12.2244 12.2439 12.8187 12.8192 14.5100 14.5404 k = 0.5272 0.3017 0.1122 ( 1355 PWs) bands (ev): -6.4828 -6.4820 -0.6876 -0.6862 -0.4612 -0.4429 -0.1159 -0.0734 0.1189 0.1293 0.3159 0.3793 1.2058 1.2159 4.7774 4.7848 5.0626 5.0678 9.3431 9.3439 12.2727 12.2913 12.7600 12.7602 14.5202 14.5486 k = 0.5238 0.2998 0.1234 ( 1357 PWs) bands (ev): -6.4900 -6.4892 -0.6895 -0.6886 -0.4617 -0.4459 -0.1112 -0.0736 0.1241 0.1317 0.3152 0.3735 1.1890 1.1987 4.8608 4.8676 5.0868 5.0914 9.2623 9.2634 12.3206 12.3381 12.7078 12.7079 14.5257 14.5517 k = 0.5204 0.2978 0.1345 ( 1357 PWs) bands (ev): -6.4962 -6.4955 -0.6913 -0.6907 -0.4620 -0.4486 -0.1067 -0.0742 0.1289 0.1340 0.3152 0.3674 1.1745 1.1833 4.9365 4.9425 5.1082 5.1123 9.1880 9.1891 12.3662 12.3825 12.6623 12.6628 14.5272 14.5506 k = 0.5170 0.2959 0.1457 ( 1355 PWs) bands (ev): -6.5015 -6.5009 -0.6928 -0.6925 -0.4620 -0.4510 -0.1025 -0.0751 0.1331 0.1363 0.3159 0.3612 1.1623 1.1701 5.0033 5.0085 5.1269 5.1303 9.1217 9.1228 12.4080 12.4227 12.6242 12.6251 14.5258 14.5461 k = 0.5136 0.2939 0.1569 ( 1355 PWs) bands (ev): -6.5058 -6.5054 -0.6941 -0.6939 -0.4619 -0.4531 -0.0984 -0.0764 0.1366 0.1383 0.3174 0.3549 1.1524 1.1590 5.0599 5.0641 5.1428 5.1455 9.0651 9.0661 12.4437 12.4565 12.5940 12.5954 14.5226 14.5395 k = 0.5102 0.2920 0.1681 ( 1355 PWs) bands (ev): -6.5092 -6.5089 -0.6951 -0.6950 -0.4615 -0.4550 -0.0946 -0.0780 0.1393 0.1401 0.3197 0.3487 1.1450 1.1501 5.1046 5.1078 5.1561 5.1581 9.0194 9.0202 12.4712 12.4816 12.5731 12.5746 14.5190 14.5321 k = 0.5068 0.2901 0.1793 ( 1357 PWs) bands (ev): -6.5117 -6.5114 -0.6958 -0.6958 -0.4610 -0.4567 -0.0911 -0.0800 0.1412 0.1415 0.3229 0.3426 1.1399 1.1434 5.1360 5.1378 5.1676 5.1686 8.9858 8.9864 12.4881 12.4952 12.5630 12.5639 14.5161 14.5250 k = 0.5034 0.2881 0.1905 ( 1351 PWs) bands (ev): -6.5131 -6.5130 -0.6962 -0.6962 -0.4602 -0.4580 -0.0878 -0.0822 0.1424 0.1425 0.3269 0.3369 1.1372 1.1390 5.1527 5.1533 5.1774 5.1775 8.9654 8.9657 12.4953 12.4986 12.5614 12.5615 14.5149 14.5194 k = 0.5000 0.2862 0.2017 ( 1350 PWs) bands (ev): -6.5135 -6.5135 -0.6964 -0.6964 -0.4592 -0.4592 -0.0849 -0.0849 0.1428 0.1428 0.3316 0.3316 1.1369 1.1369 5.1575 5.1575 5.1815 5.1815 8.9586 8.9586 12.4977 12.4977 12.5618 12.5618 14.5159 14.5159 k = 0.5000-0.2937-0.2070 ( 1360 PWs) bands (ev): -6.3624 -6.3624 -0.5074 -0.5074 -0.2918 -0.2918 -0.0913 -0.0913 0.0957 0.0957 0.2770 0.2770 0.4977 0.4977 4.6175 4.6175 5.3492 5.3492 9.3330 9.3330 12.2666 12.2666 13.5771 13.5771 14.8476 14.8476 k = 0.5070-0.2858-0.2014 ( 1358 PWs) bands (ev): -6.3621 -6.3620 -0.5085 -0.5062 -0.2936 -0.2900 -0.0938 -0.0888 0.0948 0.0966 0.2730 0.2816 0.4984 0.4986 4.6163 4.6168 5.3433 5.3437 9.3389 9.3393 12.2607 12.2628 13.5800 13.5801 14.8488 14.8512 k = 0.5140-0.2778-0.1958 ( 1358 PWs) bands (ev): -6.3611 -6.3609 -0.5096 -0.5051 -0.2956 -0.2883 -0.0966 -0.0866 0.0941 0.0974 0.2698 0.2868 0.5007 0.5012 4.6132 4.6143 5.3259 5.3267 9.3570 9.3577 12.2453 12.2493 13.5888 13.5890 14.8544 14.8592 k = 0.5210-0.2699-0.1902 ( 1359 PWs) bands (ev): -6.3594 -6.3590 -0.5108 -0.5040 -0.2976 -0.2866 -0.0996 -0.0846 0.0934 0.0982 0.2674 0.2925 0.5046 0.5055 4.6083 4.6100 5.2975 5.2987 9.3866 9.3877 12.2210 12.2268 13.6034 13.6037 14.8638 14.8709 k = 0.5280-0.2619-0.1846 ( 1359 PWs) bands (ev): -6.3569 -6.3564 -0.5120 -0.5029 -0.2997 -0.2850 -0.1026 -0.0828 0.0929 0.0989 0.2658 0.2986 0.5101 0.5115 4.6015 4.6038 5.2586 5.2603 9.4272 9.4287 12.1887 12.1962 13.6237 13.6242 14.8760 14.8851 k = 0.5349-0.2540-0.1790 ( 1357 PWs) bands (ev): -6.3538 -6.3532 -0.5132 -0.5018 -0.3018 -0.2835 -0.1058 -0.0812 0.0927 0.0996 0.2650 0.3048 0.5173 0.5193 4.5930 4.5959 5.2102 5.2122 9.4776 9.4795 12.1495 12.1585 13.6499 13.6504 14.8896 14.9004 k = 0.5419-0.2460-0.1734 ( 1355 PWs) bands (ev): -6.3500 -6.3492 -0.5145 -0.5006 -0.3040 -0.2819 -0.1091 -0.0797 0.0926 0.1001 0.2650 0.3112 0.5261 0.5290 4.5828 4.5862 5.1530 5.1553 9.5367 9.5391 12.1049 12.1152 13.6817 13.6824 14.9030 14.9154 k = 0.5489-0.2381-0.1678 ( 1355 PWs) bands (ev): -6.3455 -6.3446 -0.5159 -0.4995 -0.3062 -0.2805 -0.1125 -0.0784 0.0926 0.1004 0.2656 0.3175 0.5367 0.5407 4.5709 4.5749 5.0880 5.0907 9.6031 9.6060 12.0564 12.0678 13.7191 13.7199 14.9148 14.9286 k = 0.5559-0.2301-0.1622 ( 1355 PWs) bands (ev): -6.3404 -6.3394 -0.5174 -0.4983 -0.3085 -0.2790 -0.1160 -0.0771 0.0929 0.1006 0.2667 0.3236 0.5490 0.5543 4.5575 4.5619 5.0161 5.0192 9.6754 9.6788 12.0054 12.0177 13.7620 13.7629 14.9236 14.9385 k = 0.5629-0.2222-0.1566 ( 1355 PWs) bands (ev): -6.3347 -6.3336 -0.5189 -0.4971 -0.3108 -0.2776 -0.1195 -0.0760 0.0934 0.1006 0.2684 0.3296 0.5631 0.5699 4.5425 4.5475 4.9385 4.9419 9.7518 9.7558 11.9536 11.9666 13.8102 13.8112 14.9283 14.9441 k = 0.5699-0.2142-0.1510 ( 1355 PWs) bands (ev): -6.3283 -6.3272 -0.5207 -0.4960 -0.3130 -0.2761 -0.1231 -0.0750 0.0941 0.1006 0.2705 0.3353 0.5790 0.5875 4.5262 4.5316 4.8559 4.8596 9.8306 9.8353 11.9028 11.9163 13.8636 13.8648 14.9279 14.9445 k = 0.5769-0.2063-0.1454 ( 1353 PWs) bands (ev): -6.3215 -6.3202 -0.5225 -0.4948 -0.3153 -0.2747 -0.1266 -0.0740 0.0950 0.1004 0.2730 0.3409 0.5967 0.6071 4.5084 4.5143 4.7694 4.7734 9.9099 9.9152 11.8545 11.8685 13.9221 13.9234 14.9220 14.9393 k = 0.5839-0.1983-0.1398 ( 1353 PWs) bands (ev): -6.3141 -6.3127 -0.5245 -0.4938 -0.3175 -0.2732 -0.1302 -0.0730 0.0960 0.1002 0.2757 0.3463 0.6162 0.6284 4.4894 4.4957 4.6798 4.6839 9.9874 9.9935 11.8109 11.8252 13.9855 13.9868 14.9104 14.9284 k = 0.5909-0.1904-0.1342 ( 1354 PWs) bands (ev): -6.3063 -6.3048 -0.5266 -0.4927 -0.3197 -0.2717 -0.1338 -0.0721 0.0973 0.0998 0.2787 0.3514 0.6374 0.6516 4.4691 4.4755 4.5880 4.5922 10.0610 10.0678 11.7738 11.7884 14.0536 14.0550 14.8933 14.9120 k = 0.5979-0.1825-0.1286 ( 1352 PWs) bands (ev): -6.2980 -6.2964 -0.5288 -0.4917 -0.3218 -0.2702 -0.1374 -0.0711 0.0986 0.0994 0.2819 0.3565 0.6604 0.6764 4.4465 4.4520 4.4969 4.5000 10.1281 10.1357 11.7453 11.7601 14.1262 14.1276 14.8712 14.8906 k = 0.6048-0.1745-0.1230 ( 1350 PWs) bands (ev): -6.2893 -6.2877 -0.5312 -0.4908 -0.3238 -0.2687 -0.1409 -0.0701 0.0989 0.1001 0.2853 0.3615 0.6849 0.7028 4.3923 4.3971 4.4325 4.4400 10.1862 10.1946 11.7273 11.7423 14.2030 14.2045 14.8449 14.8651 k = 0.6118-0.1666-0.1174 ( 1348 PWs) bands (ev): -6.2803 -6.2786 -0.5337 -0.4900 -0.3258 -0.2671 -0.1445 -0.0691 0.0982 0.1017 0.2889 0.3664 0.7111 0.7308 4.2991 4.3048 4.4067 4.4151 10.2332 10.2424 11.7214 11.7367 14.2838 14.2853 14.8153 14.8364 k = 0.6188-0.1586-0.1118 ( 1355 PWs) bands (ev): -6.2711 -6.2692 -0.5364 -0.4894 -0.3277 -0.2656 -0.1482 -0.0681 0.0974 0.1033 0.2927 0.3712 0.7387 0.7601 4.2038 4.2097 4.3830 4.3917 10.2675 10.2773 11.7284 11.7442 14.3683 14.3698 14.7838 14.8059 k = 0.6258-0.1507-0.1062 ( 1353 PWs) bands (ev): -6.2616 -6.2596 -0.5392 -0.4888 -0.3294 -0.2640 -0.1518 -0.0670 0.0964 0.1051 0.2968 0.3762 0.7677 0.7907 4.1087 4.1147 4.3591 4.3682 10.2883 10.2987 11.7482 11.7645 14.4562 14.4576 14.7517 14.7749 k = 0.6328-0.1427-0.1006 ( 1353 PWs) bands (ev): -6.2519 -6.2499 -0.5422 -0.4884 -0.3310 -0.2624 -0.1553 -0.0660 0.0953 0.1068 0.3011 0.3811 0.7980 0.8225 4.0144 4.0206 4.3350 4.3444 10.2961 10.3069 11.7795 11.7965 14.5470 14.5480 14.7209 14.7450 k = 0.6398-0.1348-0.0950 ( 1351 PWs) bands (ev): -6.2421 -6.2400 -0.5452 -0.4881 -0.3325 -0.2609 -0.1589 -0.0648 0.0941 0.1087 0.3056 0.3862 0.8295 0.8553 3.9215 3.9278 4.3107 4.3203 10.2919 10.3031 11.8197 11.8376 14.6384 14.6395 14.6952 14.7187 k = 0.6468-0.1268-0.0894 ( 1349 PWs) bands (ev): -6.2323 -6.2301 -0.5484 -0.4880 -0.3339 -0.2594 -0.1625 -0.0635 0.0926 0.1105 0.3104 0.3913 0.8620 0.8891 3.8305 3.8370 4.2862 4.2961 10.2777 10.2890 11.8658 11.8847 14.6624 14.6899 14.7410 14.7425 k = 0.6538-0.1189-0.0838 ( 1345 PWs) bands (ev): -6.2225 -6.2202 -0.5517 -0.4880 -0.3353 -0.2580 -0.1660 -0.0623 0.0909 0.1124 0.3154 0.3965 0.8954 0.9237 3.7418 3.7484 4.2618 4.2719 10.2554 10.2667 11.9144 11.9344 14.6456 14.6749 14.8365 14.8383 k = 0.6608-0.1109-0.0782 ( 1343 PWs) bands (ev): -6.2127 -6.2105 -0.5551 -0.4882 -0.3365 -0.2566 -0.1696 -0.0609 0.0889 0.1142 0.3207 0.4017 0.9296 0.9589 3.6558 3.6625 4.2374 4.2478 10.2269 10.2382 11.9620 11.9831 14.6350 14.6657 14.9352 14.9368 k = 0.6677-0.1030-0.0726 ( 1345 PWs) bands (ev): -6.2032 -6.2009 -0.5585 -0.4887 -0.3377 -0.2554 -0.1732 -0.0596 0.0866 0.1160 0.3261 0.4070 0.9645 0.9947 3.5731 3.5798 4.2133 4.2238 10.1940 10.2051 12.0056 12.0277 14.6336 14.6654 15.0347 15.0362 k = 0.6747-0.0950-0.0670 ( 1343 PWs) bands (ev): -6.1939 -6.1915 -0.5620 -0.4893 -0.3388 -0.2542 -0.1768 -0.0583 0.0842 0.1177 0.3316 0.4123 0.9999 1.0309 3.4940 3.5006 4.1895 4.2002 10.1581 10.1689 12.0424 12.0653 14.6429 14.6755 15.1342 15.1355 k = 0.6817-0.0871-0.0614 ( 1347 PWs) bands (ev): -6.1849 -6.1825 -0.5656 -0.4901 -0.3400 -0.2533 -0.1804 -0.0570 0.0814 0.1193 0.3372 0.4174 1.0355 1.0672 3.4188 3.4255 4.1661 4.1770 10.1203 10.1308 12.0703 12.0937 14.6637 14.6968 15.2328 15.2339 k = 0.6887-0.0791-0.0558 ( 1344 PWs) bands (ev): -6.1762 -6.1738 -0.5692 -0.4911 -0.3411 -0.2524 -0.1839 -0.0557 0.0785 0.1210 0.3428 0.4226 1.0714 1.1036 3.3482 3.3549 4.1433 4.1542 10.0816 10.0918 12.0879 12.1114 14.6964 14.7296 15.3296 15.3305 k = 0.6957-0.0712-0.0502 ( 1346 PWs) bands (ev): -6.1680 -6.1656 -0.5728 -0.4922 -0.3423 -0.2518 -0.1874 -0.0544 0.0752 0.1225 0.3483 0.4275 1.1072 1.1399 3.2824 3.2891 4.1211 4.1321 10.0426 10.0525 12.0943 12.1177 14.7405 14.7732 15.4236 15.4243 k = 0.7027-0.0632-0.0446 ( 1345 PWs) bands (ev): -6.1604 -6.1580 -0.5765 -0.4936 -0.3436 -0.2513 -0.1909 -0.0533 0.0719 0.1239 0.3537 0.4322 1.1428 1.1759 3.2220 3.2286 4.0996 4.1107 10.0041 10.0136 12.0895 12.1123 14.7948 14.8265 15.5138 15.5141 k = 0.7097-0.0553-0.0390 ( 1346 PWs) bands (ev): -6.1534 -6.1509 -0.5802 -0.4951 -0.3451 -0.2511 -0.1943 -0.0523 0.0683 0.1253 0.3587 0.4365 1.1781 1.2113 3.1673 3.1738 4.0790 4.0901 9.9665 9.9755 12.0738 12.0958 14.8570 14.8873 15.5989 15.5989 k = 0.7167-0.0473-0.0334 ( 1348 PWs) bands (ev): -6.1470 -6.1445 -0.5838 -0.4969 -0.3467 -0.2511 -0.1977 -0.0514 0.0645 0.1265 0.3634 0.4403 1.2129 1.2462 3.1186 3.1251 4.0593 4.0704 9.9300 9.9387 12.0481 12.0691 14.9244 14.9529 15.6776 15.6778 k = 0.7237-0.0394-0.0277 ( 1346 PWs) bands (ev): -6.1414 -6.1389 -0.5874 -0.4987 -0.3485 -0.2513 -0.2010 -0.0508 0.0608 0.1277 0.3675 0.4435 1.2472 1.2803 3.0765 3.0829 4.0406 4.0516 9.8951 9.9033 12.0135 12.0332 14.9935 15.0200 15.7492 15.7496 k = 0.7307-0.0314-0.0221 ( 1346 PWs) bands (ev): -6.1366 -6.1342 -0.5911 -0.5008 -0.3506 -0.2517 -0.2041 -0.0505 0.0569 0.1287 0.3709 0.4460 1.2807 1.3135 3.0411 3.0475 4.0230 4.0340 9.8620 9.8697 11.9712 11.9896 15.0604 15.0846 15.8127 15.8134 k = 0.7376-0.0235-0.0165 ( 1348 PWs) bands (ev): -6.1327 -6.1303 -0.5947 -0.5030 -0.3529 -0.2524 -0.2072 -0.0507 0.0531 0.1297 0.3735 0.4476 1.3135 1.3459 3.0127 3.0191 4.0066 4.0175 9.8307 9.8380 11.9224 11.9395 15.1210 15.1431 15.8678 15.8685 k = 0.7446-0.0155-0.0109 ( 1345 PWs) bands (ev): -6.1297 -6.1274 -0.5982 -0.5054 -0.3555 -0.2533 -0.2100 -0.0512 0.0494 0.1306 0.3751 0.4482 1.3457 1.3774 2.9915 2.9979 3.9914 4.0022 9.8016 9.8083 11.8683 11.8840 15.1716 15.1917 15.9140 15.9147 k = 0.7516-0.0076-0.0053 ( 1349 PWs) bands (ev): -6.1278 -6.1255 -0.6017 -0.5081 -0.3584 -0.2545 -0.2128 -0.0524 0.0458 0.1313 0.3757 0.4477 1.3772 1.4081 2.9775 2.9841 3.9775 3.9882 9.7746 9.7809 11.8100 11.8244 15.2093 15.2279 15.9516 15.9521 Writing output data file ZnS.save init_run : 0.23s CPU 0.46s WALL ( 1 calls) electrons : 43.88s CPU 44.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 43.88s CPU 44.45s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 372 calls) cegterg : 40.63s CPU 41.05s WALL ( 416 calls) Called by sum_band: Called by *egterg: h_psi : 22.71s CPU 25.66s WALL ( 6732 calls) s_psi : 2.56s CPU 2.66s WALL ( 6732 calls) g_psi : 0.06s CPU 0.07s WALL ( 5944 calls) cdiaghg : 11.77s CPU 11.92s WALL ( 6316 calls) cegterg:over : 1.32s CPU 1.23s WALL ( 5944 calls) cegterg:upda : 0.31s CPU 0.31s WALL ( 5944 calls) cegterg:last : 0.29s CPU 0.26s WALL ( 1492 calls) Called by h_psi: h_psi:vloc : 20.45s CPU 23.23s WALL ( 6732 calls) h_psi:vnl : 2.24s CPU 2.40s WALL ( 6732 calls) add_vuspsi : 1.49s CPU 1.58s WALL ( 6732 calls) General routines calbec : 0.74s CPU 0.81s WALL ( 6732 calls) fft : 0.02s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 19.58s CPU 21.99s WALL ( 455932 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.12s WALL ( 744 calls) Parallel routines fft_scatter : 15.50s CPU 16.75s WALL ( 455955 calls) PWSCF : 54.27s CPU 59.36s WALL This run was terminated on: 13:24:44 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=