Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:36:11 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: ./Bi2Se3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 13 693 693 115 Max 44 44 15 695 695 117 Sum 1397 1397 425 22197 22197 3713 bravais-lattice index = 14 lattice parameter (alat) = 18.5810 a.u. unit-cell volume = 953.3573 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 31.0000 Ry charge density cutoff = 124.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.580974 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.911552 celldm(5)= 0.911552 celldm(6)= 0.911552 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.911552 0.411184 0.000000 ) a(3) = ( 0.911552 0.196079 0.361421 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.216895 -1.319416 ) b(2) = ( 0.000000 2.432000 -1.319416 ) b(3) = ( 0.000000 0.000000 2.766854 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Bi 5.00 208.98040 Bi( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 286 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 2) = ( 0.0111111 -0.0246322 -0.0146602), wk = 0.0034965 k( 3) = ( 0.0222222 -0.0492643 -0.0293203), wk = 0.0034965 k( 4) = ( 0.0333333 -0.0738965 -0.0439805), wk = 0.0034965 k( 5) = ( 0.0444444 -0.0985287 -0.0586407), wk = 0.0034965 k( 6) = ( 0.0555556 -0.1231608 -0.0733009), wk = 0.0034965 k( 7) = ( 0.0666667 -0.1477930 -0.0879610), wk = 0.0034965 k( 8) = ( 0.0777778 -0.1724252 -0.1026212), wk = 0.0034965 k( 9) = ( 0.0888889 -0.1970573 -0.1172814), wk = 0.0034965 k( 10) = ( 0.1000000 -0.2216895 -0.1319416), wk = 0.0034965 k( 11) = ( 0.1111111 -0.2463217 -0.1466017), wk = 0.0034965 k( 12) = ( 0.1222222 -0.2709538 -0.1612619), wk = 0.0034965 k( 13) = ( 0.1333333 -0.2955860 -0.1759221), wk = 0.0034965 k( 14) = ( 0.1444444 -0.3202181 -0.1905823), wk = 0.0034965 k( 15) = ( 0.1555556 -0.3448503 -0.2052424), wk = 0.0034965 k( 16) = ( 0.1666667 -0.3694825 -0.2199026), wk = 0.0034965 k( 17) = ( 0.1777778 -0.3941147 -0.2345628), wk = 0.0034965 k( 18) = ( 0.1888889 -0.4187468 -0.2492230), wk = 0.0034965 k( 19) = ( 0.2000000 -0.4433790 -0.2638831), wk = 0.0034965 k( 20) = ( 0.2111111 -0.4680111 -0.2785433), wk = 0.0034965 k( 21) = ( 0.2222222 -0.4926433 -0.2932035), wk = 0.0034965 k( 22) = ( 0.2333333 -0.5172755 -0.3078636), wk = 0.0034965 k( 23) = ( 0.2444444 -0.5419076 -0.3225238), wk = 0.0034965 k( 24) = ( 0.2555556 -0.5665398 -0.3371840), wk = 0.0034965 k( 25) = ( 0.2666667 -0.5911720 -0.3518442), wk = 0.0034965 k( 26) = ( 0.2777778 -0.6158041 -0.3665043), wk = 0.0034965 k( 27) = ( 0.2888889 -0.6404363 -0.3811645), wk = 0.0034965 k( 28) = ( 0.3000000 -0.6650685 -0.3958247), wk = 0.0034965 k( 29) = ( 0.3111111 -0.6897006 -0.4104849), wk = 0.0034965 k( 30) = ( 0.3222222 -0.7143328 -0.4251450), wk = 0.0034965 k( 31) = ( 0.3333333 -0.7389650 -0.4398052), wk = 0.0034965 k( 32) = ( 0.3444444 -0.7635971 -0.4544654), wk = 0.0034965 k( 33) = ( 0.3555556 -0.7882293 -0.4691256), wk = 0.0034965 k( 34) = ( 0.3666667 -0.8128615 -0.4837857), wk = 0.0034965 k( 35) = ( 0.3777778 -0.8374936 -0.4984459), wk = 0.0034965 k( 36) = ( 0.3888889 -0.8621258 -0.5131061), wk = 0.0034965 k( 37) = ( 0.4000000 -0.8867580 -0.5277662), wk = 0.0034965 k( 38) = ( 0.4111111 -0.9113901 -0.5424264), wk = 0.0034965 k( 39) = ( 0.4222222 -0.9360223 -0.5570866), wk = 0.0034965 k( 40) = ( 0.4333333 -0.9606544 -0.5717468), wk = 0.0034965 k( 41) = ( 0.4444444 -0.9852866 -0.5864069), wk = 0.0034965 k( 42) = ( 0.4555556 -1.0099188 -0.6010671), wk = 0.0034965 k( 43) = ( 0.4666667 -1.0345510 -0.6157273), wk = 0.0034965 k( 44) = ( 0.4777778 -1.0591831 -0.6303875), wk = 0.0034965 k( 45) = ( 0.4888889 -1.0838153 -0.6450476), wk = 0.0034965 k( 46) = ( 0.5000000 -1.1084474 -0.6597078), wk = 0.0034965 k( 47) = ( 0.5000000 -1.1084474 -0.6597078), wk = 0.0034965 k( 48) = ( 0.5000000 -1.0924944 -0.6865122), wk = 0.0034965 k( 49) = ( 0.5000000 -1.0765414 -0.7133166), wk = 0.0034965 k( 50) = ( 0.5000000 -1.0605884 -0.7401211), wk = 0.0034965 k( 51) = ( 0.5000000 -1.0446354 -0.7669255), wk = 0.0034965 k( 52) = ( 0.5000000 -1.0286823 -0.7937299), wk = 0.0034965 k( 53) = ( 0.5000000 -1.0127294 -0.8205343), wk = 0.0034965 k( 54) = ( 0.5000000 -0.9967763 -0.8473387), wk = 0.0034965 k( 55) = ( 0.5000000 -0.9808233 -0.8741431), wk = 0.0034965 k( 56) = ( 0.5000000 -0.9648703 -0.9009475), wk = 0.0034965 k( 57) = ( 0.5000000 -0.9489173 -0.9277519), wk = 0.0034965 k( 58) = ( 0.5000000 -0.9329643 -0.9545563), wk = 0.0034965 k( 59) = ( 0.5000000 -0.9170112 -0.9813608), wk = 0.0034965 k( 60) = ( 0.5000000 -0.9010582 -1.0081652), wk = 0.0034965 k( 61) = ( 0.5000000 -0.8851052 -1.0349696), wk = 0.0034965 k( 62) = ( 0.5000000 -0.8691522 -1.0617740), wk = 0.0034965 k( 63) = ( 0.5000000 -0.8531992 -1.0885784), wk = 0.0034965 k( 64) = ( 0.5000000 -0.8372462 -1.1153828), wk = 0.0034965 k( 65) = ( 0.5000000 -0.8212932 -1.1421872), wk = 0.0034965 k( 66) = ( 0.5000000 -0.8053401 -1.1689916), wk = 0.0034965 k( 67) = ( 0.5000000 -0.7893871 -1.1957961), wk = 0.0034965 k( 68) = ( 0.5000000 -0.7734341 -1.2226005), wk = 0.0034965 k( 69) = ( 0.5000000 -0.7574811 -1.2494049), wk = 0.0034965 k( 70) = ( 0.5000000 -0.7415281 -1.2762093), wk = 0.0034965 k( 71) = ( 0.5000000 -0.7255750 -1.3030137), wk = 0.0034965 k( 72) = ( 0.5000000 -0.7096220 -1.3298181), wk = 0.0034965 k( 73) = ( 0.5000000 -0.6936690 -1.3566225), wk = 0.0034965 k( 74) = ( 0.5000000 -0.6777160 -1.3834270), wk = 0.0034965 k( 75) = ( 0.8228900 -0.6082608 -1.2554043), wk = 0.0034965 k( 76) = ( 0.8164322 -0.5939445 -1.2290160), wk = 0.0034965 k( 77) = ( 0.8099744 -0.5796282 -1.2026277), wk = 0.0034965 k( 78) = ( 0.8035166 -0.5653120 -1.1762393), wk = 0.0034965 k( 79) = ( 0.7970588 -0.5509957 -1.1498510), wk = 0.0034965 k( 80) = ( 0.7906010 -0.5366794 -1.1234627), wk = 0.0034965 k( 81) = ( 0.7841432 -0.5223632 -1.0970744), wk = 0.0034965 k( 82) = ( 0.7776854 -0.5080469 -1.0706861), wk = 0.0034965 k( 83) = ( 0.7712276 -0.4937307 -1.0442978), wk = 0.0034965 k( 84) = ( 0.7647698 -0.4794144 -1.0179095), wk = 0.0034965 k( 85) = ( 0.7583120 -0.4650981 -0.9915212), wk = 0.0034965 k( 86) = ( 0.7518542 -0.4507819 -0.9651329), wk = 0.0034965 k( 87) = ( 0.7453964 -0.4364656 -0.9387445), wk = 0.0034965 k( 88) = ( 0.7389386 -0.4221493 -0.9123562), wk = 0.0034965 k( 89) = ( 0.7324808 -0.4078331 -0.8859679), wk = 0.0034965 k( 90) = ( 0.7260230 -0.3935168 -0.8595796), wk = 0.0034965 k( 91) = ( 0.7195652 -0.3792005 -0.8331913), wk = 0.0034965 k( 92) = ( 0.7131074 -0.3648843 -0.8068030), wk = 0.0034965 k( 93) = ( 0.7066496 -0.3505680 -0.7804147), wk = 0.0034965 k( 94) = ( 0.7001918 -0.3362518 -0.7540264), wk = 0.0034965 k( 95) = ( 0.6937340 -0.3219355 -0.7276381), wk = 0.0034965 k( 96) = ( 0.6872762 -0.3076192 -0.7012497), wk = 0.0034965 k( 97) = ( 0.6808184 -0.2933030 -0.6748614), wk = 0.0034965 k( 98) = ( 0.6743606 -0.2789867 -0.6484731), wk = 0.0034965 k( 99) = ( 0.6679028 -0.2646704 -0.6220848), wk = 0.0034965 k( 100) = ( 0.6614450 -0.2503542 -0.5956965), wk = 0.0034965 k( 101) = ( 0.6549872 -0.2360379 -0.5693082), wk = 0.0034965 k( 102) = ( 0.6485294 -0.2217216 -0.5429199), wk = 0.0034965 k( 103) = ( 0.6420716 -0.2074054 -0.5165316), wk = 0.0034965 k( 104) = ( 0.6356138 -0.1930891 -0.4901433), wk = 0.0034965 k( 105) = ( 0.6291560 -0.1787728 -0.4637549), wk = 0.0034965 k( 106) = ( 0.6226982 -0.1644566 -0.4373666), wk = 0.0034965 k( 107) = ( 0.6162404 -0.1501403 -0.4109783), wk = 0.0034965 k( 108) = ( 0.6097826 -0.1358240 -0.3845900), wk = 0.0034965 k( 109) = ( 0.6033248 -0.1215078 -0.3582017), wk = 0.0034965 k( 110) = ( 0.5968670 -0.1071915 -0.3318133), wk = 0.0034965 k( 111) = ( 0.5904092 -0.0928752 -0.3054250), wk = 0.0034965 k( 112) = ( 0.5839514 -0.0785590 -0.2790367), wk = 0.0034965 k( 113) = ( 0.5774936 -0.0642427 -0.2526484), wk = 0.0034965 k( 114) = ( 0.5710358 -0.0499265 -0.2262601), wk = 0.0034965 k( 115) = ( 0.5645780 -0.0356102 -0.1998718), wk = 0.0034965 k( 116) = ( 0.5581202 -0.0212939 -0.1734835), wk = 0.0034965 k( 117) = ( 0.5516624 -0.0069777 -0.1470952), wk = 0.0034965 k( 118) = ( 0.5452046 0.0073386 -0.1207069), wk = 0.0034965 k( 119) = ( 0.5387468 0.0216549 -0.0943185), wk = 0.0034965 k( 120) = ( 0.5322890 0.0359711 -0.0679302), wk = 0.0034965 k( 121) = ( 0.5258312 0.0502874 -0.0415419), wk = 0.0034965 k( 122) = ( 0.5193734 0.0646037 -0.0151536), wk = 0.0034965 k( 123) = ( 0.5129156 0.0789199 0.0112347), wk = 0.0034965 k( 124) = ( 0.5064578 0.0932362 0.0376230), wk = 0.0034965 k( 125) = ( 0.5000000 0.1075524 0.0640113), wk = 0.0034965 k( 126) = ( 0.5000000 0.1075524 0.0640113), wk = 0.0034965 k( 127) = ( 0.4705882 0.1012258 0.0602460), wk = 0.0034965 k( 128) = ( 0.4411765 0.0948992 0.0564806), wk = 0.0034965 k( 129) = ( 0.4117647 0.0885726 0.0527152), wk = 0.0034965 k( 130) = ( 0.3823529 0.0822460 0.0489498), wk = 0.0034965 k( 131) = ( 0.3529412 0.0759194 0.0451845), wk = 0.0034965 k( 132) = ( 0.3235294 0.0695928 0.0414191), wk = 0.0034965 k( 133) = ( 0.2941177 0.0632661 0.0376537), wk = 0.0034965 k( 134) = ( 0.2647059 0.0569395 0.0338883), wk = 0.0034965 k( 135) = ( 0.2352941 0.0506129 0.0301230), wk = 0.0034965 k( 136) = ( 0.2058823 0.0442863 0.0263576), wk = 0.0034965 k( 137) = ( 0.1764706 0.0379597 0.0225922), wk = 0.0034965 k( 138) = ( 0.1470588 0.0316331 0.0188269), wk = 0.0034965 k( 139) = ( 0.1176471 0.0253065 0.0150615), wk = 0.0034965 k( 140) = ( 0.0882353 0.0189798 0.0112961), wk = 0.0034965 k( 141) = ( 0.0588235 0.0126532 0.0075307), wk = 0.0034965 k( 142) = ( 0.0294118 0.0063266 0.0037654), wk = 0.0034965 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 145) = ( 0.0065107 -0.0144335 -0.0266044), wk = 0.0034965 k( 146) = ( 0.0130213 -0.0288670 -0.0532087), wk = 0.0034965 k( 147) = ( 0.0195320 -0.0433004 -0.0798131), wk = 0.0034965 k( 148) = ( 0.0260427 -0.0577339 -0.1064175), wk = 0.0034965 k( 149) = ( 0.0325534 -0.0721674 -0.1330218), wk = 0.0034965 k( 150) = ( 0.0390640 -0.0866009 -0.1596262), wk = 0.0034965 k( 151) = ( 0.0455747 -0.1010343 -0.1862305), wk = 0.0034965 k( 152) = ( 0.0520854 -0.1154678 -0.2128349), wk = 0.0034965 k( 153) = ( 0.0585961 -0.1299013 -0.2394393), wk = 0.0034965 k( 154) = ( 0.0651067 -0.1443348 -0.2660436), wk = 0.0034965 k( 155) = ( 0.0716174 -0.1587682 -0.2926480), wk = 0.0034965 k( 156) = ( 0.0781281 -0.1732017 -0.3192524), wk = 0.0034965 k( 157) = ( 0.0846387 -0.1876352 -0.3458567), wk = 0.0034965 k( 158) = ( 0.0911494 -0.2020687 -0.3724611), wk = 0.0034965 k( 159) = ( 0.0976601 -0.2165022 -0.3990654), wk = 0.0034965 k( 160) = ( 0.1041708 -0.2309356 -0.4256698), wk = 0.0034965 k( 161) = ( 0.1106814 -0.2453691 -0.4522742), wk = 0.0034965 k( 162) = ( 0.1171921 -0.2598026 -0.4788785), wk = 0.0034965 k( 163) = ( 0.1237028 -0.2742361 -0.5054829), wk = 0.0034965 k( 164) = ( 0.1302135 -0.2886696 -0.5320873), wk = 0.0034965 k( 165) = ( 0.1367241 -0.3031030 -0.5586916), wk = 0.0034965 k( 166) = ( 0.1432348 -0.3175365 -0.5852960), wk = 0.0034965 k( 167) = ( 0.1497455 -0.3319700 -0.6119004), wk = 0.0034965 k( 168) = ( 0.1562562 -0.3464035 -0.6385047), wk = 0.0034965 k( 169) = ( 0.1627668 -0.3608369 -0.6651091), wk = 0.0034965 k( 170) = ( 0.1692775 -0.3752704 -0.6917135), wk = 0.0034965 k( 171) = ( 0.1757882 -0.3897039 -0.7183178), wk = 0.0034965 k( 172) = ( 0.1822988 -0.4041374 -0.7449222), wk = 0.0034965 k( 173) = ( 0.1888095 -0.4185709 -0.7715266), wk = 0.0034965 k( 174) = ( 0.1953202 -0.4330043 -0.7981309), wk = 0.0034965 k( 175) = ( 0.2018309 -0.4474378 -0.8247353), wk = 0.0034965 k( 176) = ( 0.2083415 -0.4618713 -0.8513396), wk = 0.0034965 k( 177) = ( 0.2148522 -0.4763048 -0.8779440), wk = 0.0034965 k( 178) = ( 0.2213629 -0.4907382 -0.9045484), wk = 0.0034965 k( 179) = ( 0.2278736 -0.5051717 -0.9311527), wk = 0.0034965 k( 180) = ( 0.2343842 -0.5196052 -0.9577571), wk = 0.0034965 k( 181) = ( 0.2408949 -0.5340387 -0.9843615), wk = 0.0034965 k( 182) = ( 0.2474056 -0.5484721 -1.0109658), wk = 0.0034965 k( 183) = ( 0.2539162 -0.5629056 -1.0375702), wk = 0.0034965 k( 184) = ( 0.2604269 -0.5773391 -1.0641746), wk = 0.0034965 k( 185) = ( 0.2669376 -0.5917726 -1.0907789), wk = 0.0034965 k( 186) = ( 0.2734483 -0.6062060 -1.1173833), wk = 0.0034965 k( 187) = ( 0.2799589 -0.6206395 -1.1439877), wk = 0.0034965 k( 188) = ( 0.2864696 -0.6350730 -1.1705920), wk = 0.0034965 k( 189) = ( 0.2929803 -0.6495065 -1.1971964), wk = 0.0034965 k( 190) = ( 0.2994910 -0.6639400 -1.2238008), wk = 0.0034965 k( 191) = ( 0.3060016 -0.6783734 -1.2504051), wk = 0.0034965 k( 192) = ( 0.3125123 -0.6928069 -1.2770095), wk = 0.0034965 k( 193) = ( 0.3190230 -0.7072404 -1.3036138), wk = 0.0034965 k( 194) = ( 0.3255337 -0.7216739 -1.3302182), wk = 0.0034965 k( 195) = ( 0.3320443 -0.7361074 -1.3568226), wk = 0.0034965 k( 196) = ( 0.3385550 -0.7505408 -1.3834269), wk = 0.0034965 k( 197) = ( 0.6614450 -0.6429884 -1.3194156), wk = 0.0034965 k( 198) = ( 0.6549872 -0.6129668 -1.3194156), wk = 0.0034965 k( 199) = ( 0.6485294 -0.5829451 -1.3194156), wk = 0.0034965 k( 200) = ( 0.6420716 -0.5529235 -1.3194156), wk = 0.0034965 k( 201) = ( 0.6356138 -0.5229019 -1.3194156), wk = 0.0034965 k( 202) = ( 0.6291560 -0.4928802 -1.3194156), wk = 0.0034965 k( 203) = ( 0.6226982 -0.4628586 -1.3194156), wk = 0.0034965 k( 204) = ( 0.6162404 -0.4328370 -1.3194156), wk = 0.0034965 k( 205) = ( 0.6097826 -0.4028153 -1.3194156), wk = 0.0034965 k( 206) = ( 0.6033248 -0.3727937 -1.3194156), wk = 0.0034965 k( 207) = ( 0.5968670 -0.3427720 -1.3194156), wk = 0.0034965 k( 208) = ( 0.5904092 -0.3127504 -1.3194156), wk = 0.0034965 k( 209) = ( 0.5839514 -0.2827288 -1.3194156), wk = 0.0034965 k( 210) = ( 0.5774936 -0.2527071 -1.3194156), wk = 0.0034965 k( 211) = ( 0.5710358 -0.2226855 -1.3194156), wk = 0.0034965 k( 212) = ( 0.5645780 -0.1926639 -1.3194156), wk = 0.0034965 k( 213) = ( 0.5581202 -0.1626422 -1.3194156), wk = 0.0034965 k( 214) = ( 0.5516624 -0.1326206 -1.3194156), wk = 0.0034965 k( 215) = ( 0.5452046 -0.1025990 -1.3194156), wk = 0.0034965 k( 216) = ( 0.5387468 -0.0725773 -1.3194156), wk = 0.0034965 k( 217) = ( 0.5322890 -0.0425557 -1.3194156), wk = 0.0034965 k( 218) = ( 0.5258312 -0.0125341 -1.3194156), wk = 0.0034965 k( 219) = ( 0.5193734 0.0174876 -1.3194156), wk = 0.0034965 k( 220) = ( 0.5129156 0.0475092 -1.3194156), wk = 0.0034965 k( 221) = ( 0.5064578 0.0775308 -1.3194156), wk = 0.0034965 k( 222) = ( 0.5000000 0.1075524 -1.3194156), wk = 0.0034965 k( 223) = ( 0.5000000 0.1075524 -1.3194156), wk = 0.0034965 k( 224) = ( 0.5269075 0.1133404 -1.3087471), wk = 0.0034965 k( 225) = ( 0.5538150 0.1191283 -1.2980785), wk = 0.0034965 k( 226) = ( 0.5807225 0.1249163 -1.2874100), wk = 0.0034965 k( 227) = ( 0.6076300 0.1307042 -1.2767414), wk = 0.0034965 k( 228) = ( 0.6345375 0.1364921 -1.2660729), wk = 0.0034965 k( 229) = ( 0.6614450 0.1422801 -1.2554043), wk = 0.0034965 k( 230) = ( 0.6614450 0.1422801 -1.2554043), wk = 0.0034965 k( 231) = ( 0.6576905 0.1414724 -1.2247202), wk = 0.0034965 k( 232) = ( 0.6539359 0.1406648 -1.1940361), wk = 0.0034965 k( 233) = ( 0.6501814 0.1398572 -1.1633520), wk = 0.0034965 k( 234) = ( 0.6464269 0.1390496 -1.1326680), wk = 0.0034965 k( 235) = ( 0.6426723 0.1382420 -1.1019839), wk = 0.0034965 k( 236) = ( 0.6389178 0.1374343 -1.0712998), wk = 0.0034965 k( 237) = ( 0.6351633 0.1366267 -1.0406157), wk = 0.0034965 k( 238) = ( 0.6314087 0.1358191 -1.0099316), wk = 0.0034965 k( 239) = ( 0.6276542 0.1350115 -0.9792475), wk = 0.0034965 k( 240) = ( 0.6238997 0.1342039 -0.9485635), wk = 0.0034965 k( 241) = ( 0.6201451 0.1333963 -0.9178794), wk = 0.0034965 k( 242) = ( 0.6163906 0.1325886 -0.8871953), wk = 0.0034965 k( 243) = ( 0.6126360 0.1317810 -0.8565112), wk = 0.0034965 k( 244) = ( 0.6088815 0.1309734 -0.8258271), wk = 0.0034965 k( 245) = ( 0.6051270 0.1301658 -0.7951430), wk = 0.0034965 k( 246) = ( 0.6013724 0.1293582 -0.7644590), wk = 0.0034965 k( 247) = ( 0.5976179 0.1285505 -0.7337749), wk = 0.0034965 k( 248) = ( 0.5938634 0.1277429 -0.7030908), wk = 0.0034965 k( 249) = ( 0.5901088 0.1269353 -0.6724067), wk = 0.0034965 k( 250) = ( 0.5863543 0.1261277 -0.6417226), wk = 0.0034965 k( 251) = ( 0.5825998 0.1253201 -0.6110385), wk = 0.0034965 k( 252) = ( 0.5788452 0.1245124 -0.5803544), wk = 0.0034965 k( 253) = ( 0.5750907 0.1237048 -0.5496704), wk = 0.0034965 k( 254) = ( 0.5713362 0.1228972 -0.5189863), wk = 0.0034965 k( 255) = ( 0.5675816 0.1220896 -0.4883022), wk = 0.0034965 k( 256) = ( 0.5638271 0.1212820 -0.4576181), wk = 0.0034965 k( 257) = ( 0.5600726 0.1204743 -0.4269340), wk = 0.0034965 k( 258) = ( 0.5563180 0.1196667 -0.3962499), wk = 0.0034965 k( 259) = ( 0.5525635 0.1188591 -0.3655658), wk = 0.0034965 k( 260) = ( 0.5488090 0.1180515 -0.3348818), wk = 0.0034965 k( 261) = ( 0.5450544 0.1172439 -0.3041977), wk = 0.0034965 k( 262) = ( 0.5412999 0.1164363 -0.2735136), wk = 0.0034965 k( 263) = ( 0.5375454 0.1156286 -0.2428295), wk = 0.0034965 k( 264) = ( 0.5337908 0.1148210 -0.2121454), wk = 0.0034965 k( 265) = ( 0.5300363 0.1140134 -0.1814613), wk = 0.0034965 k( 266) = ( 0.5262817 0.1132058 -0.1507773), wk = 0.0034965 k( 267) = ( 0.5225272 0.1123982 -0.1200932), wk = 0.0034965 k( 268) = ( 0.5187727 0.1115905 -0.0894091), wk = 0.0034965 k( 269) = ( 0.5150181 0.1107829 -0.0587250), wk = 0.0034965 k( 270) = ( 0.5112636 0.1099753 -0.0280409), wk = 0.0034965 k( 271) = ( 0.5075091 0.1091677 0.0026432), wk = 0.0034965 k( 272) = ( 0.5037545 0.1083601 0.0333272), wk = 0.0034965 k( 273) = ( 0.5000000 0.1075524 0.0640113), wk = 0.0034965 k( 274) = ( 0.5000000 -1.1084474 -0.6597078), wk = 0.0034965 k( 275) = ( 0.5269075 -1.0994847 -0.6543735), wk = 0.0034965 k( 276) = ( 0.5538150 -1.0905220 -0.6490393), wk = 0.0034965 k( 277) = ( 0.5807225 -1.0815593 -0.6437050), wk = 0.0034965 k( 278) = ( 0.6076300 -1.0725966 -0.6383707), wk = 0.0034965 k( 279) = ( 0.6345375 -1.0636339 -0.6330364), wk = 0.0034965 k( 280) = ( 0.6614450 -1.0546712 -0.6277021), wk = 0.0034965 k( 281) = ( 0.6883525 -1.0457085 -0.6223679), wk = 0.0034965 k( 282) = ( 0.7152600 -1.0367458 -0.6170336), wk = 0.0034965 k( 283) = ( 0.7421675 -1.0277831 -0.6116993), wk = 0.0034965 k( 284) = ( 0.7690750 -1.0188204 -0.6063650), wk = 0.0034965 k( 285) = ( 0.7959825 -1.0098577 -0.6010308), wk = 0.0034965 k( 286) = ( 0.8228900 -1.0008950 -0.5956965), wk = 0.0034965 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 2) = ( 0.0111111 0.0000000 0.0000000), wk = 0.0034965 k( 3) = ( 0.0222222 0.0000000 0.0000000), wk = 0.0034965 k( 4) = ( 0.0333333 -0.0000000 0.0000000), wk = 0.0034965 k( 5) = ( 0.0444444 0.0000000 0.0000000), wk = 0.0034965 k( 6) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034965 k( 7) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0034965 k( 8) = ( 0.0777778 0.0000000 -0.0000000), wk = 0.0034965 k( 9) = ( 0.0888889 0.0000000 0.0000000), wk = 0.0034965 k( 10) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0034965 k( 11) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0034965 k( 12) = ( 0.1222222 0.0000000 0.0000000), wk = 0.0034965 k( 13) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0034965 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0034965 k( 15) = ( 0.1555556 0.0000000 -0.0000000), wk = 0.0034965 k( 16) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034965 k( 17) = ( 0.1777778 0.0000000 0.0000000), wk = 0.0034965 k( 18) = ( 0.1888889 0.0000000 0.0000000), wk = 0.0034965 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0034965 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0034965 k( 21) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0034965 k( 22) = ( 0.2333333 0.0000000 0.0000000), wk = 0.0034965 k( 23) = ( 0.2444444 0.0000000 0.0000000), wk = 0.0034965 k( 24) = ( 0.2555556 0.0000000 0.0000000), wk = 0.0034965 k( 25) = ( 0.2666667 -0.0000000 0.0000000), wk = 0.0034965 k( 26) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0034965 k( 27) = ( 0.2888889 0.0000000 0.0000000), wk = 0.0034965 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0034965 k( 29) = ( 0.3111111 0.0000000 0.0000000), wk = 0.0034965 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0034965 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0034965 k( 32) = ( 0.3444444 0.0000000 0.0000000), wk = 0.0034965 k( 33) = ( 0.3555556 0.0000000 0.0000000), wk = 0.0034965 k( 34) = ( 0.3666667 0.0000000 0.0000000), wk = 0.0034965 k( 35) = ( 0.3777778 0.0000000 0.0000000), wk = 0.0034965 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0034965 k( 37) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0034965 k( 38) = ( 0.4111111 0.0000000 0.0000000), wk = 0.0034965 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0034965 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0034965 k( 41) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0034965 k( 42) = ( 0.4555556 -0.0000000 0.0000000), wk = 0.0034965 k( 43) = ( 0.4666667 0.0000000 0.0000000), wk = 0.0034965 k( 44) = ( 0.4777778 0.0000000 0.0000000), wk = 0.0034965 k( 45) = ( 0.4888889 0.0000000 0.0000000), wk = 0.0034965 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034965 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034965 k( 48) = ( 0.5000000 0.0065596 -0.0065596), wk = 0.0034965 k( 49) = ( 0.5000000 0.0131193 -0.0131193), wk = 0.0034965 k( 50) = ( 0.5000000 0.0196789 -0.0196789), wk = 0.0034965 k( 51) = ( 0.5000000 0.0262385 -0.0262385), wk = 0.0034965 k( 52) = ( 0.5000000 0.0327982 -0.0327981), wk = 0.0034965 k( 53) = ( 0.5000000 0.0393578 -0.0393578), wk = 0.0034965 k( 54) = ( 0.5000000 0.0459174 -0.0459174), wk = 0.0034965 k( 55) = ( 0.5000000 0.0524770 -0.0524770), wk = 0.0034965 k( 56) = ( 0.5000000 0.0590367 -0.0590367), wk = 0.0034965 k( 57) = ( 0.5000000 0.0655963 -0.0655963), wk = 0.0034965 k( 58) = ( 0.5000000 0.0721559 -0.0721559), wk = 0.0034965 k( 59) = ( 0.5000000 0.0787155 -0.0787156), wk = 0.0034965 k( 60) = ( 0.5000000 0.0852752 -0.0852752), wk = 0.0034965 k( 61) = ( 0.5000000 0.0918348 -0.0918348), wk = 0.0034965 k( 62) = ( 0.5000000 0.0983944 -0.0983944), wk = 0.0034965 k( 63) = ( 0.5000000 0.1049541 -0.1049541), wk = 0.0034965 k( 64) = ( 0.5000000 0.1115137 -0.1115137), wk = 0.0034965 k( 65) = ( 0.5000000 0.1180733 -0.1180733), wk = 0.0034965 k( 66) = ( 0.5000000 0.1246329 -0.1246330), wk = 0.0034965 k( 67) = ( 0.5000000 0.1311926 -0.1311926), wk = 0.0034965 k( 68) = ( 0.5000000 0.1377522 -0.1377522), wk = 0.0034965 k( 69) = ( 0.5000000 0.1443118 -0.1443118), wk = 0.0034965 k( 70) = ( 0.5000000 0.1508715 -0.1508715), wk = 0.0034965 k( 71) = ( 0.5000000 0.1574311 -0.1574311), wk = 0.0034965 k( 72) = ( 0.5000000 0.1639907 -0.1639907), wk = 0.0034965 k( 73) = ( 0.5000000 0.1705504 -0.1705504), wk = 0.0034965 k( 74) = ( 0.5000000 0.1771100 -0.1771100), wk = 0.0034965 k( 75) = ( 0.8228900 0.5000000 0.1771100), wk = 0.0034965 k( 76) = ( 0.8164322 0.5000000 0.1835678), wk = 0.0034965 k( 77) = ( 0.8099744 0.5000000 0.1900256), wk = 0.0034965 k( 78) = ( 0.8035166 0.5000000 0.1964834), wk = 0.0034965 k( 79) = ( 0.7970588 0.5000000 0.2029412), wk = 0.0034965 k( 80) = ( 0.7906010 0.5000000 0.2093990), wk = 0.0034965 k( 81) = ( 0.7841432 0.5000000 0.2158568), wk = 0.0034965 k( 82) = ( 0.7776854 0.5000000 0.2223146), wk = 0.0034965 k( 83) = ( 0.7712276 0.5000000 0.2287724), wk = 0.0034965 k( 84) = ( 0.7647698 0.5000000 0.2352302), wk = 0.0034965 k( 85) = ( 0.7583120 0.5000000 0.2416880), wk = 0.0034965 k( 86) = ( 0.7518542 0.5000000 0.2481458), wk = 0.0034965 k( 87) = ( 0.7453964 0.5000000 0.2546036), wk = 0.0034965 k( 88) = ( 0.7389386 0.5000000 0.2610614), wk = 0.0034965 k( 89) = ( 0.7324808 0.5000000 0.2675192), wk = 0.0034965 k( 90) = ( 0.7260230 0.5000000 0.2739770), wk = 0.0034965 k( 91) = ( 0.7195652 0.5000000 0.2804348), wk = 0.0034965 k( 92) = ( 0.7131074 0.5000000 0.2868926), wk = 0.0034965 k( 93) = ( 0.7066496 0.5000000 0.2933504), wk = 0.0034965 k( 94) = ( 0.7001918 0.5000000 0.2998082), wk = 0.0034965 k( 95) = ( 0.6937340 0.5000000 0.3062660), wk = 0.0034965 k( 96) = ( 0.6872762 0.5000000 0.3127238), wk = 0.0034965 k( 97) = ( 0.6808184 0.5000000 0.3191816), wk = 0.0034965 k( 98) = ( 0.6743606 0.5000000 0.3256394), wk = 0.0034965 k( 99) = ( 0.6679028 0.5000000 0.3320972), wk = 0.0034965 k( 100) = ( 0.6614450 0.5000000 0.3385550), wk = 0.0034965 k( 101) = ( 0.6549872 0.5000000 0.3450128), wk = 0.0034965 k( 102) = ( 0.6485294 0.5000000 0.3514706), wk = 0.0034965 k( 103) = ( 0.6420716 0.5000000 0.3579284), wk = 0.0034965 k( 104) = ( 0.6356138 0.5000000 0.3643862), wk = 0.0034965 k( 105) = ( 0.6291560 0.5000000 0.3708440), wk = 0.0034965 k( 106) = ( 0.6226982 0.5000000 0.3773018), wk = 0.0034965 k( 107) = ( 0.6162404 0.5000000 0.3837596), wk = 0.0034965 k( 108) = ( 0.6097826 0.5000000 0.3902174), wk = 0.0034965 k( 109) = ( 0.6033248 0.5000000 0.3966752), wk = 0.0034965 k( 110) = ( 0.5968670 0.5000000 0.4031330), wk = 0.0034965 k( 111) = ( 0.5904092 0.5000000 0.4095908), wk = 0.0034965 k( 112) = ( 0.5839514 0.5000000 0.4160486), wk = 0.0034965 k( 113) = ( 0.5774936 0.5000000 0.4225064), wk = 0.0034965 k( 114) = ( 0.5710358 0.5000000 0.4289642), wk = 0.0034965 k( 115) = ( 0.5645780 0.5000000 0.4354220), wk = 0.0034965 k( 116) = ( 0.5581202 0.5000000 0.4418798), wk = 0.0034965 k( 117) = ( 0.5516624 0.5000000 0.4483376), wk = 0.0034965 k( 118) = ( 0.5452046 0.5000000 0.4547954), wk = 0.0034965 k( 119) = ( 0.5387468 0.5000000 0.4612532), wk = 0.0034965 k( 120) = ( 0.5322890 0.5000000 0.4677110), wk = 0.0034965 k( 121) = ( 0.5258312 0.5000000 0.4741688), wk = 0.0034965 k( 122) = ( 0.5193734 0.5000000 0.4806266), wk = 0.0034965 k( 123) = ( 0.5129156 0.5000000 0.4870844), wk = 0.0034965 k( 124) = ( 0.5064578 0.5000000 0.4935422), wk = 0.0034965 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034965 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034965 k( 127) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0034965 k( 128) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0034965 k( 129) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0034965 k( 130) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0034965 k( 131) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0034965 k( 132) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0034965 k( 133) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0034965 k( 134) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0034965 k( 135) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0034965 k( 136) = ( 0.2058823 0.2058824 0.2058824), wk = 0.0034965 k( 137) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0034965 k( 138) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0034965 k( 139) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0034965 k( 140) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0034965 k( 141) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0034965 k( 142) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0034965 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034965 k( 145) = ( 0.0065107 -0.0000000 -0.0065107), wk = 0.0034965 k( 146) = ( 0.0130213 -0.0000000 -0.0130214), wk = 0.0034965 k( 147) = ( 0.0195320 -0.0000000 -0.0195320), wk = 0.0034965 k( 148) = ( 0.0260427 -0.0000000 -0.0260427), wk = 0.0034965 k( 149) = ( 0.0325534 -0.0000000 -0.0325534), wk = 0.0034965 k( 150) = ( 0.0390640 -0.0000000 -0.0390640), wk = 0.0034965 k( 151) = ( 0.0455747 0.0000000 -0.0455747), wk = 0.0034965 k( 152) = ( 0.0520854 -0.0000000 -0.0520854), wk = 0.0034965 k( 153) = ( 0.0585961 0.0000000 -0.0585961), wk = 0.0034965 k( 154) = ( 0.0651067 0.0000000 -0.0651067), wk = 0.0034965 k( 155) = ( 0.0716174 0.0000000 -0.0716174), wk = 0.0034965 k( 156) = ( 0.0781281 -0.0000000 -0.0781281), wk = 0.0034965 k( 157) = ( 0.0846387 0.0000000 -0.0846388), wk = 0.0034965 k( 158) = ( 0.0911494 0.0000000 -0.0911494), wk = 0.0034965 k( 159) = ( 0.0976601 0.0000000 -0.0976601), wk = 0.0034965 k( 160) = ( 0.1041708 0.0000000 -0.1041708), wk = 0.0034965 k( 161) = ( 0.1106814 0.0000000 -0.1106814), wk = 0.0034965 k( 162) = ( 0.1171921 0.0000000 -0.1171921), wk = 0.0034965 k( 163) = ( 0.1237028 0.0000000 -0.1237028), wk = 0.0034965 k( 164) = ( 0.1302135 0.0000000 -0.1302135), wk = 0.0034965 k( 165) = ( 0.1367241 0.0000000 -0.1367241), wk = 0.0034965 k( 166) = ( 0.1432348 0.0000000 -0.1432348), wk = 0.0034965 k( 167) = ( 0.1497455 0.0000000 -0.1497455), wk = 0.0034965 k( 168) = ( 0.1562562 0.0000000 -0.1562562), wk = 0.0034965 k( 169) = ( 0.1627668 -0.0000000 -0.1627668), wk = 0.0034965 k( 170) = ( 0.1692775 0.0000000 -0.1692775), wk = 0.0034965 k( 171) = ( 0.1757882 0.0000000 -0.1757882), wk = 0.0034965 k( 172) = ( 0.1822988 0.0000000 -0.1822988), wk = 0.0034965 k( 173) = ( 0.1888095 0.0000000 -0.1888095), wk = 0.0034965 k( 174) = ( 0.1953202 -0.0000000 -0.1953202), wk = 0.0034965 k( 175) = ( 0.2018309 0.0000000 -0.2018309), wk = 0.0034965 k( 176) = ( 0.2083415 0.0000000 -0.2083415), wk = 0.0034965 k( 177) = ( 0.2148522 0.0000000 -0.2148522), wk = 0.0034965 k( 178) = ( 0.2213629 0.0000000 -0.2213629), wk = 0.0034965 k( 179) = ( 0.2278736 -0.0000000 -0.2278736), wk = 0.0034965 k( 180) = ( 0.2343842 0.0000000 -0.2343842), wk = 0.0034965 k( 181) = ( 0.2408949 -0.0000000 -0.2408949), wk = 0.0034965 k( 182) = ( 0.2474056 0.0000000 -0.2474056), wk = 0.0034965 k( 183) = ( 0.2539162 -0.0000000 -0.2539162), wk = 0.0034965 k( 184) = ( 0.2604269 0.0000000 -0.2604269), wk = 0.0034965 k( 185) = ( 0.2669376 -0.0000000 -0.2669376), wk = 0.0034965 k( 186) = ( 0.2734483 0.0000000 -0.2734483), wk = 0.0034965 k( 187) = ( 0.2799589 0.0000000 -0.2799589), wk = 0.0034965 k( 188) = ( 0.2864696 0.0000000 -0.2864696), wk = 0.0034965 k( 189) = ( 0.2929803 0.0000000 -0.2929803), wk = 0.0034965 k( 190) = ( 0.2994910 0.0000000 -0.2994910), wk = 0.0034965 k( 191) = ( 0.3060016 -0.0000000 -0.3060016), wk = 0.0034965 k( 192) = ( 0.3125123 0.0000000 -0.3125123), wk = 0.0034965 k( 193) = ( 0.3190230 0.0000000 -0.3190230), wk = 0.0034965 k( 194) = ( 0.3255337 0.0000000 -0.3255337), wk = 0.0034965 k( 195) = ( 0.3320443 0.0000000 -0.3320443), wk = 0.0034965 k( 196) = ( 0.3385550 -0.0000000 -0.3385550), wk = 0.0034965 k( 197) = ( 0.6614450 0.3385550 -0.0000000), wk = 0.0034965 k( 198) = ( 0.6549872 0.3450128 0.0000000), wk = 0.0034965 k( 199) = ( 0.6485294 0.3514706 0.0000000), wk = 0.0034965 k( 200) = ( 0.6420716 0.3579284 -0.0000000), wk = 0.0034965 k( 201) = ( 0.6356138 0.3643862 0.0000000), wk = 0.0034965 k( 202) = ( 0.6291560 0.3708440 0.0000000), wk = 0.0034965 k( 203) = ( 0.6226982 0.3773018 -0.0000000), wk = 0.0034965 k( 204) = ( 0.6162404 0.3837596 0.0000000), wk = 0.0034965 k( 205) = ( 0.6097826 0.3902174 -0.0000000), wk = 0.0034965 k( 206) = ( 0.6033248 0.3966752 -0.0000000), wk = 0.0034965 k( 207) = ( 0.5968670 0.4031330 0.0000000), wk = 0.0034965 k( 208) = ( 0.5904092 0.4095908 -0.0000000), wk = 0.0034965 k( 209) = ( 0.5839514 0.4160486 -0.0000000), wk = 0.0034965 k( 210) = ( 0.5774936 0.4225064 0.0000000), wk = 0.0034965 k( 211) = ( 0.5710358 0.4289642 -0.0000000), wk = 0.0034965 k( 212) = ( 0.5645780 0.4354220 0.0000000), wk = 0.0034965 k( 213) = ( 0.5581202 0.4418798 0.0000000), wk = 0.0034965 k( 214) = ( 0.5516624 0.4483376 0.0000000), wk = 0.0034965 k( 215) = ( 0.5452046 0.4547954 0.0000000), wk = 0.0034965 k( 216) = ( 0.5387468 0.4612532 0.0000000), wk = 0.0034965 k( 217) = ( 0.5322890 0.4677110 -0.0000000), wk = 0.0034965 k( 218) = ( 0.5258312 0.4741688 0.0000000), wk = 0.0034965 k( 219) = ( 0.5193734 0.4806266 0.0000000), wk = 0.0034965 k( 220) = ( 0.5129156 0.4870844 -0.0000000), wk = 0.0034965 k( 221) = ( 0.5064578 0.4935422 0.0000000), wk = 0.0034965 k( 222) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034965 k( 223) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034965 k( 224) = ( 0.5269075 0.5269075 0.0295183), wk = 0.0034965 k( 225) = ( 0.5538150 0.5538150 0.0590367), wk = 0.0034965 k( 226) = ( 0.5807225 0.5807225 0.0885550), wk = 0.0034965 k( 227) = ( 0.6076300 0.6076300 0.1180733), wk = 0.0034965 k( 228) = ( 0.6345375 0.6345375 0.1475916), wk = 0.0034965 k( 229) = ( 0.6614450 0.6614450 0.1771100), wk = 0.0034965 k( 230) = ( 0.6614450 0.6614450 0.1771100), wk = 0.0034965 k( 231) = ( 0.6576905 0.6576905 0.1846191), wk = 0.0034965 k( 232) = ( 0.6539359 0.6539359 0.1921281), wk = 0.0034965 k( 233) = ( 0.6501814 0.6501814 0.1996372), wk = 0.0034965 k( 234) = ( 0.6464269 0.6464269 0.2071463), wk = 0.0034965 k( 235) = ( 0.6426723 0.6426723 0.2146553), wk = 0.0034965 k( 236) = ( 0.6389178 0.6389178 0.2221644), wk = 0.0034965 k( 237) = ( 0.6351633 0.6351633 0.2296735), wk = 0.0034965 k( 238) = ( 0.6314087 0.6314087 0.2371826), wk = 0.0034965 k( 239) = ( 0.6276542 0.6276542 0.2446916), wk = 0.0034965 k( 240) = ( 0.6238997 0.6238997 0.2522007), wk = 0.0034965 k( 241) = ( 0.6201451 0.6201451 0.2597098), wk = 0.0034965 k( 242) = ( 0.6163906 0.6163906 0.2672188), wk = 0.0034965 k( 243) = ( 0.6126360 0.6126361 0.2747279), wk = 0.0034965 k( 244) = ( 0.6088815 0.6088815 0.2822370), wk = 0.0034965 k( 245) = ( 0.6051270 0.6051270 0.2897460), wk = 0.0034965 k( 246) = ( 0.6013724 0.6013724 0.2972551), wk = 0.0034965 k( 247) = ( 0.5976179 0.5976179 0.3047642), wk = 0.0034965 k( 248) = ( 0.5938634 0.5938634 0.3122733), wk = 0.0034965 k( 249) = ( 0.5901088 0.5901088 0.3197823), wk = 0.0034965 k( 250) = ( 0.5863543 0.5863543 0.3272914), wk = 0.0034965 k( 251) = ( 0.5825998 0.5825998 0.3348005), wk = 0.0034965 k( 252) = ( 0.5788452 0.5788452 0.3423095), wk = 0.0034965 k( 253) = ( 0.5750907 0.5750907 0.3498186), wk = 0.0034965 k( 254) = ( 0.5713362 0.5713362 0.3573277), wk = 0.0034965 k( 255) = ( 0.5675816 0.5675816 0.3648367), wk = 0.0034965 k( 256) = ( 0.5638271 0.5638271 0.3723458), wk = 0.0034965 k( 257) = ( 0.5600726 0.5600726 0.3798549), wk = 0.0034965 k( 258) = ( 0.5563180 0.5563180 0.3873640), wk = 0.0034965 k( 259) = ( 0.5525635 0.5525635 0.3948730), wk = 0.0034965 k( 260) = ( 0.5488090 0.5488090 0.4023821), wk = 0.0034965 k( 261) = ( 0.5450544 0.5450544 0.4098912), wk = 0.0034965 k( 262) = ( 0.5412999 0.5412999 0.4174002), wk = 0.0034965 k( 263) = ( 0.5375454 0.5375454 0.4249093), wk = 0.0034965 k( 264) = ( 0.5337908 0.5337908 0.4324184), wk = 0.0034965 k( 265) = ( 0.5300363 0.5300363 0.4399274), wk = 0.0034965 k( 266) = ( 0.5262817 0.5262817 0.4474365), wk = 0.0034965 k( 267) = ( 0.5225272 0.5225272 0.4549456), wk = 0.0034965 k( 268) = ( 0.5187727 0.5187727 0.4624547), wk = 0.0034965 k( 269) = ( 0.5150181 0.5150181 0.4699637), wk = 0.0034965 k( 270) = ( 0.5112636 0.5112636 0.4774728), wk = 0.0034965 k( 271) = ( 0.5075091 0.5075091 0.4849819), wk = 0.0034965 k( 272) = ( 0.5037545 0.5037545 0.4924909), wk = 0.0034965 k( 273) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034965 k( 274) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034965 k( 275) = ( 0.5269075 0.0282129 0.0282129), wk = 0.0034965 k( 276) = ( 0.5538150 0.0564258 0.0564258), wk = 0.0034965 k( 277) = ( 0.5807225 0.0846387 0.0846387), wk = 0.0034965 k( 278) = ( 0.6076300 0.1128517 0.1128517), wk = 0.0034965 k( 279) = ( 0.6345375 0.1410646 0.1410646), wk = 0.0034965 k( 280) = ( 0.6614450 0.1692775 0.1692775), wk = 0.0034965 k( 281) = ( 0.6883525 0.1974904 0.1974904), wk = 0.0034965 k( 282) = ( 0.7152600 0.2257033 0.2257033), wk = 0.0034965 k( 283) = ( 0.7421675 0.2539162 0.2539162), wk = 0.0034965 k( 284) = ( 0.7690750 0.2821292 0.2821292), wk = 0.0034965 k( 285) = ( 0.7959825 0.3103421 0.3103421), wk = 0.0034965 k( 286) = ( 0.8228900 0.3385550 0.3385550), wk = 0.0034965 Dense grid: 22197 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 186, 36) NL pseudopotentials 0.08 Mb ( 93, 53) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.01 Mb ( 694) G-vector shells 0.00 Mb ( 572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 186, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.06 Mb ( 53, 2, 36) The potential is recalculated from file : ./Bi2Se3.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 4.4 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 6.3 secs Computing kpt #: 6 total cpu time spent up to now is 7.3 secs Computing kpt #: 7 total cpu time spent up to now is 8.3 secs Computing kpt #: 8 total cpu time spent up to now is 9.4 secs Computing kpt #: 9 total cpu time spent up to now is 10.4 secs Computing kpt #: 10 total cpu time spent up to now is 11.5 secs Computing kpt #: 11 total cpu time spent up to now is 12.6 secs Computing kpt #: 12 total cpu time spent up to now is 13.7 secs Computing kpt #: 13 total cpu time spent up to now is 14.7 secs Computing kpt #: 14 total cpu time spent up to now is 15.8 secs Computing kpt #: 15 total cpu time spent up to now is 16.8 secs Computing kpt #: 16 total cpu time spent up to now is 17.9 secs Computing kpt #: 17 total cpu time spent up to now is 19.0 secs Computing kpt #: 18 total cpu time spent up to now is 20.0 secs Computing kpt #: 19 total cpu time spent up to now is 21.0 secs Computing kpt #: 20 total cpu time spent up to now is 22.1 secs Computing kpt #: 21 total cpu time spent up to now is 23.2 secs Computing kpt #: 22 total cpu time spent up to now is 24.2 secs Computing kpt #: 23 total cpu time spent up to now is 25.1 secs Computing kpt #: 24 total cpu time spent up to now is 26.1 secs Computing kpt #: 25 total cpu time spent up to now is 27.0 secs Computing kpt #: 26 total cpu time spent up to now is 28.0 secs Computing kpt #: 27 total cpu time spent up to now is 29.0 secs Computing kpt #: 28 total cpu time spent up to now is 30.0 secs Computing kpt #: 29 total cpu time spent up to now is 31.1 secs Computing kpt #: 30 total cpu time spent up to now is 32.1 secs Computing kpt #: 31 total cpu time spent up to now is 33.2 secs Computing kpt #: 32 total cpu time spent up to now is 34.2 secs Computing kpt #: 33 total cpu time spent up to now is 35.3 secs Computing kpt #: 34 total cpu time spent up to now is 36.3 secs Computing kpt #: 35 total cpu time spent up to now is 37.4 secs Computing kpt #: 36 total cpu time spent up to now is 38.4 secs Computing kpt #: 37 total cpu time spent up to now is 39.5 secs Computing kpt #: 38 total cpu time spent up to now is 40.6 secs Computing kpt #: 39 total cpu time spent up to now is 41.6 secs Computing kpt #: 40 total cpu time spent up to now is 42.7 secs Computing kpt #: 41 total cpu time spent up to now is 43.8 secs Computing kpt #: 42 total cpu time spent up to now is 44.9 secs Computing kpt #: 43 total cpu time spent up to now is 46.0 secs Computing kpt #: 44 total cpu time spent up to now is 47.0 secs Computing kpt #: 45 total cpu time spent up to now is 48.0 secs Computing kpt #: 46 total cpu time spent up to now is 49.1 secs Computing kpt #: 47 total cpu time spent up to now is 50.1 secs Computing kpt #: 48 total cpu time spent up to now is 51.1 secs Computing kpt #: 49 total cpu time spent up to now is 52.1 secs Computing kpt #: 50 total cpu time spent up to now is 53.2 secs Computing kpt #: 51 total cpu time spent up to now is 54.2 secs Computing kpt #: 52 total cpu time spent up to now is 55.2 secs Computing kpt #: 53 total cpu time spent up to now is 56.2 secs Computing kpt #: 54 total cpu time spent up to now is 57.2 secs Computing kpt #: 55 total cpu time spent up to now is 58.2 secs Computing kpt #: 56 total cpu time spent up to now is 59.2 secs Computing kpt #: 57 total cpu time spent up to now is 60.2 secs Computing kpt #: 58 total cpu time spent up to now is 61.3 secs Computing kpt #: 59 total cpu time spent up to now is 62.3 secs Computing kpt #: 60 total cpu time spent up to now is 63.3 secs Computing kpt #: 61 total cpu time spent up to now is 64.3 secs Computing kpt #: 62 total cpu time spent up to now is 65.4 secs Computing kpt #: 63 total cpu time spent up to now is 66.4 secs Computing kpt #: 64 total cpu time spent up to now is 67.4 secs Computing kpt #: 65 total cpu time spent up to now is 68.4 secs Computing kpt #: 66 total cpu time spent up to now is 69.4 secs Computing kpt #: 67 total cpu time spent up to now is 70.4 secs Computing kpt #: 68 total cpu time spent up to now is 71.4 secs Computing kpt #: 69 total cpu time spent up to now is 72.4 secs Computing kpt #: 70 total cpu time spent up to now is 73.5 secs Computing kpt #: 71 total cpu time spent up to now is 74.5 secs Computing kpt #: 72 total cpu time spent up to now is 75.5 secs Computing kpt #: 73 total cpu time spent up to now is 76.5 secs Computing kpt #: 74 total cpu time spent up to now is 77.5 secs Computing kpt #: 75 total cpu time spent up to now is 78.5 secs Computing kpt #: 76 total cpu time spent up to now is 79.5 secs Computing kpt #: 77 total cpu time spent up to now is 80.5 secs Computing kpt #: 78 total cpu time spent up to now is 81.5 secs Computing kpt #: 79 total cpu time spent up to now is 82.5 secs Computing kpt #: 80 total cpu time spent up to now is 83.5 secs Computing kpt #: 81 total cpu time spent up to now is 84.5 secs Computing kpt #: 82 total cpu time spent up to now is 85.5 secs Computing kpt #: 83 total cpu time spent up to now is 86.5 secs Computing kpt #: 84 total cpu time spent up to now is 87.5 secs Computing kpt #: 85 total cpu time spent up to now is 88.5 secs Computing kpt #: 86 total cpu time spent up to now is 89.4 secs Computing kpt #: 87 total cpu time spent up to now is 90.4 secs Computing kpt #: 88 total cpu time spent up to now is 91.5 secs Computing kpt #: 89 total cpu time spent up to now is 92.5 secs Computing kpt #: 90 total cpu time spent up to now is 93.5 secs Computing kpt #: 91 total cpu time spent up to now is 94.5 secs Computing kpt #: 92 total cpu time spent up to now is 95.5 secs Computing kpt #: 93 total cpu time spent up to now is 96.5 secs Computing kpt #: 94 total cpu time spent up to now is 97.5 secs Computing kpt #: 95 total cpu time spent up to now is 98.6 secs Computing kpt #: 96 total cpu time spent up to now is 99.6 secs Computing kpt #: 97 total cpu time spent up to now is 100.6 secs Computing kpt #: 98 total cpu time spent up to now is 101.7 secs Computing kpt #: 99 total cpu time spent up to now is 102.7 secs Computing kpt #: 100 total cpu time spent up to now is 103.8 secs Computing kpt #: 101 total cpu time spent up to now is 104.9 secs Computing kpt #: 102 total cpu time spent up to now is 106.0 secs Computing kpt #: 103 total cpu time spent up to now is 107.0 secs Computing kpt #: 104 total cpu time spent up to now is 108.1 secs Computing kpt #: 105 total cpu time spent up to now is 109.1 secs Computing kpt #: 106 total cpu time spent up to now is 110.1 secs Computing kpt #: 107 total cpu time spent up to now is 111.0 secs Computing kpt #: 108 total cpu time spent up to now is 112.0 secs Computing kpt #: 109 total cpu time spent up to now is 113.0 secs Computing kpt #: 110 total cpu time spent up to now is 114.1 secs Computing kpt #: 111 total cpu time spent up to now is 115.1 secs Computing kpt #: 112 total cpu time spent up to now is 116.0 secs Computing kpt #: 113 total cpu time spent up to now is 117.0 secs Computing kpt #: 114 total cpu time spent up to now is 118.0 secs Computing kpt #: 115 total cpu time spent up to now is 119.0 secs Computing kpt #: 116 total cpu time spent up to now is 119.9 secs Computing kpt #: 117 total cpu time spent up to now is 120.9 secs Computing kpt #: 118 total cpu time spent up to now is 121.9 secs Computing kpt #: 119 total cpu time spent up to now is 122.8 secs Computing kpt #: 120 total cpu time spent up to now is 123.9 secs Computing kpt #: 121 total cpu time spent up to now is 124.9 secs Computing kpt #: 122 total cpu time spent up to now is 125.9 secs Computing kpt #: 123 total cpu time spent up to now is 126.9 secs Computing kpt #: 124 total cpu time spent up to now is 128.0 secs Computing kpt #: 125 total cpu time spent up to now is 129.0 secs Computing kpt #: 126 total cpu time spent up to now is 130.0 secs Computing kpt #: 127 total cpu time spent up to now is 131.0 secs Computing kpt #: 128 total cpu time spent up to now is 132.0 secs Computing kpt #: 129 total cpu time spent up to now is 133.0 secs Computing kpt #: 130 total cpu time spent up to now is 134.0 secs Computing kpt #: 131 total cpu time spent up to now is 135.0 secs Computing kpt #: 132 total cpu time spent up to now is 135.9 secs Computing kpt #: 133 total cpu time spent up to now is 136.8 secs Computing kpt #: 134 total cpu time spent up to now is 137.7 secs Computing kpt #: 135 total cpu time spent up to now is 138.7 secs Computing kpt #: 136 total cpu time spent up to now is 139.5 secs Computing kpt #: 137 total cpu time spent up to now is 140.4 secs Computing kpt #: 138 total cpu time spent up to now is 141.3 secs Computing kpt #: 139 total cpu time spent up to now is 142.2 secs Computing kpt #: 140 total cpu time spent up to now is 143.0 secs Computing kpt #: 141 total cpu time spent up to now is 144.0 secs Computing kpt #: 142 total cpu time spent up to now is 144.8 secs Computing kpt #: 143 total cpu time spent up to now is 145.7 secs Computing kpt #: 144 total cpu time spent up to now is 146.6 secs Computing kpt #: 145 total cpu time spent up to now is 147.4 secs Computing kpt #: 146 total cpu time spent up to now is 148.3 secs Computing kpt #: 147 total cpu time spent up to now is 149.2 secs Computing kpt #: 148 total cpu time spent up to now is 150.1 secs Computing kpt #: 149 total cpu time spent up to now is 151.1 secs Computing kpt #: 150 total cpu time spent up to now is 152.1 secs Computing kpt #: 151 total cpu time spent up to now is 153.2 secs Computing kpt #: 152 total cpu time spent up to now is 154.3 secs Computing kpt #: 153 total cpu time spent up to now is 155.3 secs Computing kpt #: 154 total cpu time spent up to now is 156.4 secs Computing kpt #: 155 total cpu time spent up to now is 157.4 secs Computing kpt #: 156 total cpu time spent up to now is 158.5 secs Computing kpt #: 157 total cpu time spent up to now is 159.5 secs Computing kpt #: 158 total cpu time spent up to now is 160.6 secs Computing kpt #: 159 total cpu time spent up to now is 161.7 secs Computing kpt #: 160 total cpu time spent up to now is 162.9 secs Computing kpt #: 161 total cpu time spent up to now is 164.0 secs Computing kpt #: 162 total cpu time spent up to now is 165.1 secs Computing kpt #: 163 total cpu time spent up to now is 166.2 secs Computing kpt #: 164 total cpu time spent up to now is 167.3 secs Computing kpt #: 165 total cpu time spent up to now is 168.4 secs Computing kpt #: 166 total cpu time spent up to now is 169.4 secs Computing kpt #: 167 total cpu time spent up to now is 170.4 secs Computing kpt #: 168 total cpu time spent up to now is 171.4 secs Computing kpt #: 169 total cpu time spent up to now is 172.4 secs Computing kpt #: 170 total cpu time spent up to now is 173.4 secs Computing kpt #: 171 total cpu time spent up to now is 174.4 secs Computing kpt #: 172 total cpu time spent up to now is 175.4 secs Computing kpt #: 173 total cpu time spent up to now is 176.4 secs Computing kpt #: 174 total cpu time spent up to now is 177.5 secs Computing kpt #: 175 total cpu time spent up to now is 178.5 secs Computing kpt #: 176 total cpu time spent up to now is 179.5 secs Computing kpt #: 177 total cpu time spent up to now is 180.6 secs Computing kpt #: 178 total cpu time spent up to now is 181.7 secs Computing kpt #: 179 total cpu time spent up to now is 182.7 secs Computing kpt #: 180 total cpu time spent up to now is 183.8 secs Computing kpt #: 181 total cpu time spent up to now is 184.8 secs Computing kpt #: 182 total cpu time spent up to now is 185.9 secs Computing kpt #: 183 total cpu time spent up to now is 186.9 secs Computing kpt #: 184 total cpu time spent up to now is 187.9 secs Computing kpt #: 185 total cpu time spent up to now is 188.8 secs Computing kpt #: 186 total cpu time spent up to now is 189.8 secs Computing kpt #: 187 total cpu time spent up to now is 190.8 secs Computing kpt #: 188 total cpu time spent up to now is 191.8 secs Computing kpt #: 189 total cpu time spent up to now is 192.9 secs Computing kpt #: 190 total cpu time spent up to now is 193.9 secs Computing kpt #: 191 total cpu time spent up to now is 194.9 secs Computing kpt #: 192 total cpu time spent up to now is 195.9 secs Computing kpt #: 193 total cpu time spent up to now is 196.9 secs Computing kpt #: 194 total cpu time spent up to now is 197.9 secs Computing kpt #: 195 total cpu time spent up to now is 198.9 secs Computing kpt #: 196 total cpu time spent up to now is 200.0 secs Computing kpt #: 197 total cpu time spent up to now is 201.0 secs Computing kpt #: 198 total cpu time spent up to now is 202.0 secs Computing kpt #: 199 total cpu time spent up to now is 203.1 secs Computing kpt #: 200 total cpu time spent up to now is 204.1 secs Computing kpt #: 201 total cpu time spent up to now is 205.2 secs Computing kpt #: 202 total cpu time spent up to now is 206.2 secs Computing kpt #: 203 total cpu time spent up to now is 207.2 secs Computing kpt #: 204 total cpu time spent up to now is 208.2 secs Computing kpt #: 205 total cpu time spent up to now is 209.2 secs Computing kpt #: 206 total cpu time spent up to now is 210.2 secs Computing kpt #: 207 total cpu time spent up to now is 211.2 secs Computing kpt #: 208 total cpu time spent up to now is 212.2 secs Computing kpt #: 209 total cpu time spent up to now is 213.3 secs Computing kpt #: 210 total cpu time spent up to now is 214.3 secs Computing kpt #: 211 total cpu time spent up to now is 215.3 secs Computing kpt #: 212 total cpu time spent up to now is 216.4 secs Computing kpt #: 213 total cpu time spent up to now is 217.4 secs Computing kpt #: 214 total cpu time spent up to now is 218.4 secs Computing kpt #: 215 total cpu time spent up to now is 219.5 secs Computing kpt #: 216 total cpu time spent up to now is 220.5 secs Computing kpt #: 217 total cpu time spent up to now is 221.6 secs Computing kpt #: 218 total cpu time spent up to now is 222.6 secs Computing kpt #: 219 total cpu time spent up to now is 223.7 secs Computing kpt #: 220 total cpu time spent up to now is 224.8 secs Computing kpt #: 221 total cpu time spent up to now is 225.8 secs Computing kpt #: 222 total cpu time spent up to now is 226.8 secs Computing kpt #: 223 total cpu time spent up to now is 227.9 secs Computing kpt #: 224 total cpu time spent up to now is 228.9 secs Computing kpt #: 225 total cpu time spent up to now is 229.9 secs Computing kpt #: 226 total cpu time spent up to now is 231.0 secs Computing kpt #: 227 total cpu time spent up to now is 232.0 secs Computing kpt #: 228 total cpu time spent up to now is 233.0 secs Computing kpt #: 229 total cpu time spent up to now is 234.0 secs Computing kpt #: 230 total cpu time spent up to now is 235.0 secs Computing kpt #: 231 total cpu time spent up to now is 236.0 secs Computing kpt #: 232 total cpu time spent up to now is 237.0 secs Computing kpt #: 233 total cpu time spent up to now is 238.1 secs Computing kpt #: 234 total cpu time spent up to now is 239.1 secs Computing kpt #: 235 total cpu time spent up to now is 240.1 secs Computing kpt #: 236 total cpu time spent up to now is 241.1 secs Computing kpt #: 237 total cpu time spent up to now is 242.1 secs Computing kpt #: 238 total cpu time spent up to now is 243.2 secs Computing kpt #: 239 total cpu time spent up to now is 244.2 secs Computing kpt #: 240 total cpu time spent up to now is 245.3 secs Computing kpt #: 241 total cpu time spent up to now is 246.3 secs Computing kpt #: 242 total cpu time spent up to now is 247.3 secs Computing kpt #: 243 total cpu time spent up to now is 248.4 secs Computing kpt #: 244 total cpu time spent up to now is 249.4 secs Computing kpt #: 245 total cpu time spent up to now is 250.4 secs Computing kpt #: 246 total cpu time spent up to now is 251.5 secs Computing kpt #: 247 total cpu time spent up to now is 252.5 secs Computing kpt #: 248 total cpu time spent up to now is 253.5 secs Computing kpt #: 249 total cpu time spent up to now is 254.6 secs Computing kpt #: 250 total cpu time spent up to now is 255.6 secs Computing kpt #: 251 total cpu time spent up to now is 256.6 secs Computing kpt #: 252 total cpu time spent up to now is 257.7 secs Computing kpt #: 253 total cpu time spent up to now is 258.7 secs Computing kpt #: 254 total cpu time spent up to now is 259.8 secs Computing kpt #: 255 total cpu time spent up to now is 260.9 secs Computing kpt #: 256 total cpu time spent up to now is 262.0 secs Computing kpt #: 257 total cpu time spent up to now is 263.0 secs Computing kpt #: 258 total cpu time spent up to now is 264.2 secs Computing kpt #: 259 total cpu time spent up to now is 265.2 secs Computing kpt #: 260 total cpu time spent up to now is 266.3 secs Computing kpt #: 261 total cpu time spent up to now is 267.3 secs Computing kpt #: 262 total cpu time spent up to now is 268.3 secs Computing kpt #: 263 total cpu time spent up to now is 269.4 secs Computing kpt #: 264 total cpu time spent up to now is 270.4 secs Computing kpt #: 265 total cpu time spent up to now is 271.5 secs Computing kpt #: 266 total cpu time spent up to now is 272.5 secs Computing kpt #: 267 total cpu time spent up to now is 273.5 secs Computing kpt #: 268 total cpu time spent up to now is 274.5 secs Computing kpt #: 269 total cpu time spent up to now is 275.6 secs Computing kpt #: 270 total cpu time spent up to now is 276.6 secs Computing kpt #: 271 total cpu time spent up to now is 277.6 secs Computing kpt #: 272 total cpu time spent up to now is 278.6 secs Computing kpt #: 273 total cpu time spent up to now is 279.6 secs Computing kpt #: 274 total cpu time spent up to now is 280.6 secs Computing kpt #: 275 total cpu time spent up to now is 283.6 secs Computing kpt #: 276 total cpu time spent up to now is 285.8 secs Computing kpt #: 277 total cpu time spent up to now is 286.9 secs Computing kpt #: 278 total cpu time spent up to now is 287.9 secs Computing kpt #: 279 total cpu time spent up to now is 289.0 secs Computing kpt #: 280 total cpu time spent up to now is 290.0 secs Computing kpt #: 281 total cpu time spent up to now is 291.0 secs Computing kpt #: 282 total cpu time spent up to now is 292.1 secs Computing kpt #: 283 total cpu time spent up to now is 293.1 secs Computing kpt #: 284 total cpu time spent up to now is 294.1 secs Computing kpt #: 285 total cpu time spent up to now is 295.1 secs Computing kpt #: 286 total cpu time spent up to now is 296.2 secs ethr = 3.57E-11, avg # of iterations = 25.6 total cpu time spent up to now is 296.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2755 PWs) bands (ev): -8.5663 -8.5663 -7.8002 -7.8002 -7.0562 -7.0562 -3.6547 -3.6547 -2.8710 -2.8710 3.1492 3.1492 3.3175 3.3175 3.8394 3.8394 4.0843 4.0843 4.1926 4.1926 4.2853 4.2853 4.4761 4.4761 4.7474 4.7474 5.4798 5.4798 5.8736 5.8736 7.0809 7.0809 7.1294 7.1294 7.8771 7.8771 k = 0.0111-0.0246-0.0147 ( 2756 PWs) bands (ev): -8.5652 -8.5652 -7.7993 -7.7993 -7.0556 -7.0556 -3.6553 -3.6553 -2.8722 -2.8722 3.1412 3.1412 3.3102 3.3102 3.8373 3.8373 4.0718 4.0718 4.2091 4.2091 4.2928 4.2928 4.4688 4.4688 4.7343 4.7343 5.4881 5.4881 5.8749 5.8749 7.0682 7.0682 7.1485 7.1485 7.8842 7.8842 k = 0.0222-0.0493-0.0293 ( 2756 PWs) bands (ev): -8.5619 -8.5619 -7.7966 -7.7966 -7.0536 -7.0536 -3.6572 -3.6572 -2.8758 -2.8758 3.1180 3.1180 3.2884 3.2884 3.8305 3.8305 4.0475 4.0475 4.2439 4.2439 4.3143 4.3143 4.4479 4.4479 4.6998 4.6998 5.5059 5.5059 5.8820 5.8820 7.0479 7.0479 7.1879 7.1879 7.9049 7.9049 k = 0.0333-0.0739-0.0440 ( 2760 PWs) bands (ev): -8.5563 -8.5563 -7.7920 -7.7920 -7.0503 -7.0503 -3.6604 -3.6604 -2.8818 -2.8818 3.0818 3.0818 3.2536 3.2536 3.8164 3.8164 4.0257 4.0257 4.2738 4.2738 4.3491 4.3491 4.4202 4.4202 4.6547 4.6547 5.5171 5.5171 5.9044 5.9044 7.0284 7.0284 7.2381 7.2381 7.9377 7.9377 k = 0.0444-0.0985-0.0586 ( 2753 PWs) bands (ev): -8.5485 -8.5485 -7.7856 -7.7856 -7.0458 -7.0458 -3.6647 -3.6647 -2.8901 -2.8901 3.0351 3.0351 3.2078 3.2078 3.7918 3.7918 4.0123 4.0123 4.2672 4.2672 4.3849 4.3849 4.4214 4.4214 4.6089 4.6089 5.5079 5.5079 5.9496 5.9496 7.0099 7.0099 7.2974 7.2974 7.9804 7.9804 k = 0.0556-0.1232-0.0733 ( 2755 PWs) bands (ev): -8.5385 -8.5385 -7.7774 -7.7774 -7.0400 -7.0400 -3.6705 -3.6705 -2.9009 -2.9009 2.9802 2.9802 3.1535 3.1535 3.7549 3.7549 4.0069 4.0069 4.2124 4.2124 4.4074 4.4074 4.4742 4.4742 4.5692 4.5692 5.4758 5.4758 6.0163 6.0163 6.9919 6.9919 7.3648 7.3648 8.0303 8.0303 k = 0.0667-0.1478-0.0880 ( 2755 PWs) bands (ev): -8.5263 -8.5263 -7.7675 -7.7675 -7.0329 -7.0329 -3.6777 -3.6777 -2.9141 -2.9141 2.9192 2.9192 3.0931 3.0931 3.7068 3.7068 4.0027 4.0027 4.1382 4.1382 4.4301 4.4301 4.5157 4.5157 4.5627 4.5627 5.4260 5.4260 6.0977 6.0977 6.9740 6.9740 7.4390 7.4390 8.0843 8.0843 k = 0.0778-0.1724-0.1026 ( 2755 PWs) bands (ev): -8.5118 -8.5118 -7.7557 -7.7557 -7.0246 -7.0246 -3.6863 -3.6863 -2.9297 -2.9297 2.8537 2.8537 3.0283 3.0283 3.6487 3.6487 3.9805 3.9805 4.0751 4.0751 4.4376 4.4376 4.5136 4.5136 4.6241 4.6241 5.3646 5.3646 6.1870 6.1870 6.9557 6.9557 7.5186 7.5186 8.1392 8.1392 k = 0.0889-0.1971-0.1173 ( 2752 PWs) bands (ev): -8.4952 -8.4952 -7.7422 -7.7422 -7.0150 -7.0150 -3.6964 -3.6964 -2.9477 -2.9477 2.7848 2.7848 2.9606 2.9606 3.5812 3.5812 3.9179 3.9179 4.0483 4.0483 4.4227 4.4227 4.5301 4.5301 4.6943 4.6943 5.2964 5.2964 6.2799 6.2799 6.9371 6.9371 7.6021 7.6021 8.1919 8.1919 k = 0.1000-0.2217-0.1319 ( 2753 PWs) bands (ev): -8.4764 -8.4764 -7.7270 -7.7270 -7.0043 -7.0043 -3.7081 -3.7081 -2.9681 -2.9681 2.7137 2.7137 2.8908 2.8908 3.5046 3.5046 3.8397 3.8397 4.0337 4.0337 4.4034 4.4034 4.5556 4.5556 4.7628 4.7628 5.2253 5.2253 6.3734 6.3734 6.9183 6.9183 7.6878 7.6878 8.2396 8.2396 k = 0.1111-0.2463-0.1466 ( 2759 PWs) bands (ev): -8.4555 -8.4555 -7.7102 -7.7102 -6.9924 -6.9924 -3.7215 -3.7215 -2.9909 -2.9909 2.6410 2.6410 2.8196 2.8196 3.4196 3.4196 3.7633 3.7633 4.0135 4.0135 4.3895 4.3895 4.5817 4.5817 4.8250 4.8250 5.1565 5.1565 6.4647 6.4647 6.9000 6.9000 7.7742 7.7742 8.2803 8.2803 k = 0.1222-0.2710-0.1613 ( 2760 PWs) bands (ev): -8.4324 -8.4324 -7.6917 -7.6917 -6.9795 -6.9795 -3.7366 -3.7366 -3.0160 -3.0160 2.5672 2.5672 2.7474 2.7474 3.3282 3.3282 3.6924 3.6924 3.9837 3.9837 4.3834 4.3834 4.6052 4.6052 4.8715 4.8715 5.1001 5.1001 6.5508 6.5508 6.8842 6.8842 7.8591 7.8591 8.3130 8.3130 k = 0.1333-0.2956-0.1759 ( 2763 PWs) bands (ev): -8.4071 -8.4071 -7.6716 -7.6716 -6.9654 -6.9654 -3.7535 -3.7535 -3.0434 -3.0434 2.4924 2.4924 2.6747 2.6747 3.2330 3.2330 3.6273 3.6273 3.9447 3.9447 4.3840 4.3840 4.6237 4.6237 4.8816 4.8816 5.0784 5.0784 6.6260 6.6260 6.8761 6.8761 7.9404 7.9404 8.3378 8.3378 k = 0.1444-0.3202-0.1906 ( 2759 PWs) bands (ev): -8.3798 -8.3798 -7.6500 -7.6500 -6.9503 -6.9503 -3.7723 -3.7723 -3.0731 -3.0731 2.4165 2.4165 2.6021 2.6021 3.1367 3.1367 3.5670 3.5670 3.8982 3.8982 4.3891 4.3891 4.6328 4.6328 4.8506 4.8506 5.0999 5.0999 6.6790 6.6790 6.8866 6.8866 8.0152 8.0152 8.3560 8.3560 k = 0.1556-0.3449-0.2052 ( 2759 PWs) bands (ev): -8.3504 -8.3504 -7.6269 -7.6269 -6.9343 -6.9343 -3.7931 -3.7931 -3.1049 -3.1049 2.3388 2.3388 2.5303 2.5303 3.0420 3.0420 3.5105 3.5105 3.8464 3.8464 4.3962 4.3962 4.6250 4.6250 4.8112 4.8112 5.1392 5.1392 6.6998 6.6998 6.9260 6.9260 8.0804 8.0804 8.3706 8.3706 k = 0.1667-0.3695-0.2199 ( 2760 PWs) bands (ev): -8.3190 -8.3190 -7.6024 -7.6024 -6.9173 -6.9173 -3.8161 -3.8161 -3.1389 -3.1389 2.2588 2.2588 2.4604 2.4604 2.9508 2.9508 3.4570 3.4570 3.7910 3.7910 4.4023 4.4023 4.5931 4.5931 4.7873 4.7873 5.1804 5.1804 6.6962 6.6962 6.9866 6.9866 8.1327 8.1327 8.3852 8.3852 k = 0.1778-0.3941-0.2346 ( 2760 PWs) bands (ev): -8.2855 -8.2855 -7.5765 -7.5765 -6.8995 -6.8995 -3.8412 -3.8412 -3.1749 -3.1749 2.1755 2.1755 2.3934 2.3934 2.8643 2.8643 3.4060 3.4060 3.7334 3.7334 4.4021 4.4021 4.5455 4.5455 4.7798 4.7798 5.2175 5.2175 6.6821 6.6821 7.0551 7.0551 8.1696 8.1696 8.4032 8.4032 k = 0.1889-0.4187-0.2492 ( 2763 PWs) bands (ev): -8.2500 -8.2500 -7.5494 -7.5494 -6.8810 -6.8810 -3.8686 -3.8686 -3.2129 -3.2129 2.0886 2.0886 2.3305 2.3305 2.7834 2.7834 3.3573 3.3573 3.6744 3.6744 4.3828 4.3828 4.5050 4.5050 4.7794 4.7794 5.2484 5.2484 6.6650 6.6650 7.1245 7.1245 8.1915 8.1915 8.4260 8.4260 k = 0.2000-0.4434-0.2639 ( 2763 PWs) bands (ev): -8.2126 -8.2126 -7.5211 -7.5211 -6.8617 -6.8617 -3.8982 -3.8982 -3.2527 -3.2527 1.9980 1.9980 2.2721 2.2721 2.7085 2.7085 3.3104 3.3104 3.6148 3.6148 4.3338 4.3338 4.4887 4.4887 4.7798 4.7798 5.2722 5.2722 6.6481 6.6481 7.1921 7.1921 8.2018 8.2018 8.4523 8.4523 k = 0.2111-0.4680-0.2785 ( 2762 PWs) bands (ev): -8.1733 -8.1733 -7.4918 -7.4918 -6.8418 -6.8418 -3.9301 -3.9301 -3.2942 -3.2942 1.9043 1.9043 2.2188 2.2188 2.6398 2.6398 3.2654 3.2654 3.5552 3.5552 4.2667 4.2667 4.4876 4.4876 4.7779 4.7779 5.2888 5.2888 6.6329 6.6329 7.2568 7.2568 8.2047 8.2047 8.4800 8.4800 k = 0.2222-0.4926-0.2932 ( 2770 PWs) bands (ev): -8.1321 -8.1321 -7.4614 -7.4614 -6.8214 -6.8214 -3.9643 -3.9643 -3.3374 -3.3374 1.8082 1.8082 2.1705 2.1705 2.5769 2.5769 3.2221 3.2221 3.4959 3.4959 4.1933 4.1933 4.4912 4.4912 4.7722 4.7722 5.2986 5.2986 6.6201 6.6201 7.3182 7.3182 8.2032 8.2032 8.5080 8.5080 k = 0.2333-0.5173-0.3079 ( 2772 PWs) bands (ev): -8.0892 -8.0892 -7.4302 -7.4302 -6.8006 -6.8006 -4.0007 -4.0007 -3.3820 -3.3820 1.7107 1.7107 2.1272 2.1272 2.5198 2.5198 3.1806 3.1806 3.4373 3.4373 4.1181 4.1181 4.4953 4.4953 4.7616 4.7616 5.3027 5.3027 6.6096 6.6096 7.3764 7.3764 8.1993 8.1993 8.5360 8.5360 k = 0.2444-0.5419-0.3225 ( 2770 PWs) bands (ev): -8.0444 -8.0444 -7.3983 -7.3983 -6.7795 -6.7795 -4.0393 -4.0393 -3.4279 -3.4279 1.6128 1.6128 2.0886 2.0886 2.4679 2.4679 3.1407 3.1407 3.3798 3.3798 4.0429 4.0429 4.4984 4.4984 4.7458 4.7458 5.3026 5.3026 6.6011 6.6011 7.4316 7.4316 8.1939 8.1939 8.5641 8.5641 k = 0.2556-0.5665-0.3372 ( 2765 PWs) bands (ev): -7.9980 -7.9980 -7.3658 -7.3658 -6.7583 -6.7583 -4.0799 -4.0799 -3.4751 -3.4751 1.5154 1.5154 2.0546 2.0546 2.4211 2.4211 3.1024 3.1024 3.3235 3.3235 3.9685 3.9685 4.4991 4.4991 4.7248 4.7248 5.2996 5.2996 6.5939 6.5939 7.4843 7.4843 8.1876 8.1876 8.5926 8.5926 k = 0.2667-0.5912-0.3518 ( 2767 PWs) bands (ev): -7.9499 -7.9499 -7.3328 -7.3328 -6.7370 -6.7370 -4.1224 -4.1224 -3.5233 -3.5233 1.4191 1.4191 2.0250 2.0250 2.3791 2.3791 3.0658 3.0658 3.2687 3.2687 3.8953 3.8953 4.4960 4.4960 4.6996 4.6996 5.2953 5.2953 6.5873 6.5873 7.5347 7.5347 8.1808 8.1808 8.6214 8.6214 k = 0.2778-0.6158-0.3665 ( 2775 PWs) bands (ev): -7.9003 -7.9003 -7.2995 -7.2995 -6.7159 -6.7159 -4.1665 -4.1665 -3.5725 -3.5725 1.3246 1.3246 1.9996 1.9996 2.3415 2.3415 3.0309 3.0309 3.2156 3.2156 3.8238 3.8238 4.4869 4.4869 4.6725 4.6725 5.2906 5.2906 6.5805 6.5805 7.5833 7.5833 8.1737 8.1737 8.6503 8.6503 k = 0.2889-0.6404-0.3812 ( 2777 PWs) bands (ev): -7.8492 -7.8492 -7.2661 -7.2661 -6.6951 -6.6951 -4.2119 -4.2119 -3.6225 -3.6225 1.2324 1.2324 1.9783 1.9783 2.3083 2.3083 2.9976 2.9976 3.1645 3.1645 3.7542 3.7542 4.4689 4.4689 4.6469 4.6469 5.2864 5.2864 6.5731 6.5731 7.6301 7.6301 8.1670 8.1670 8.6791 8.6791 k = 0.3000-0.6651-0.3958 ( 2777 PWs) bands (ev): -7.7967 -7.7967 -7.2327 -7.2327 -6.6748 -6.6748 -4.2583 -4.2583 -3.6732 -3.6732 1.1431 1.1431 1.9609 1.9609 2.2791 2.2791 2.9658 2.9658 3.1156 3.1156 3.6866 3.6866 4.4391 4.4391 4.6265 4.6265 5.2832 5.2832 6.5645 6.5645 7.6747 7.6747 8.1614 8.1614 8.7074 8.7074 k = 0.3111-0.6897-0.4105 ( 2777 PWs) bands (ev): -7.7429 -7.7429 -7.1996 -7.1996 -6.6554 -6.6554 -4.3054 -4.3054 -3.7243 -3.7243 1.0569 1.0569 1.9472 1.9472 2.2538 2.2538 2.9354 2.9354 3.0692 3.0692 3.6213 3.6213 4.3973 4.3973 4.6126 4.6126 5.2811 5.2811 6.5548 6.5548 7.7168 7.7168 8.1578 8.1578 8.7348 8.7348 k = 0.3222-0.7143-0.4251 ( 2782 PWs) bands (ev): -7.6879 -7.6879 -7.1669 -7.1669 -6.6370 -6.6370 -4.3526 -4.3526 -3.7759 -3.7759 0.9743 0.9743 1.9370 1.9370 2.2321 2.2321 2.9063 2.9063 3.0256 3.0256 3.5583 3.5583 4.3458 4.3458 4.6038 4.6038 5.2801 5.2801 6.5437 6.5437 7.7551 7.7551 8.1574 8.1574 8.7611 8.7611 k = 0.3333-0.7390-0.4398 ( 2784 PWs) bands (ev): -7.6319 -7.6319 -7.1348 -7.1348 -6.6199 -6.6199 -4.3995 -4.3995 -3.8277 -3.8277 0.8956 0.8956 1.9301 1.9301 2.2137 2.2137 2.8783 2.8783 2.9852 2.9852 3.4977 3.4977 4.2875 4.2875 4.5984 4.5984 5.2801 5.2801 6.5313 6.5313 7.7885 7.7885 8.1617 8.1617 8.7860 8.7860 k = 0.3444-0.7636-0.4545 ( 2788 PWs) bands (ev): -7.5750 -7.5750 -7.1035 -7.1035 -6.6046 -6.6046 -4.4456 -4.4456 -3.8795 -3.8795 0.8209 0.8209 1.9263 1.9263 2.1985 2.1985 2.8510 2.8510 2.9484 2.9484 3.4399 3.4399 4.2249 4.2249 4.5949 4.5949 5.2809 5.2809 6.5180 6.5180 7.8155 7.8155 8.1720 8.1720 8.8097 8.8097 k = 0.3556-0.7882-0.4691 ( 2785 PWs) bands (ev): -7.5174 -7.5174 -7.0732 -7.0732 -6.5913 -6.5913 -4.4902 -4.4902 -3.9310 -3.9310 0.7505 0.7505 1.9253 1.9253 2.1861 2.1861 2.8244 2.8244 2.9156 2.9156 3.3848 3.3848 4.1597 4.1597 4.5926 4.5926 5.2824 5.2824 6.5039 6.5039 7.8354 7.8354 8.1888 8.1888 8.8321 8.8321 k = 0.3667-0.8129-0.4838 ( 2785 PWs) bands (ev): -7.4591 -7.4591 -7.0441 -7.0441 -6.5806 -6.5806 -4.5328 -4.5328 -3.9821 -3.9821 0.6846 0.6846 1.9270 1.9270 2.1762 2.1762 2.7983 2.7983 2.8870 2.8870 3.3327 3.3327 4.0936 4.0936 4.5910 4.5910 5.2844 5.2844 6.4893 6.4893 7.8481 7.8481 8.2120 8.2120 8.8536 8.8536 k = 0.3778-0.8375-0.4984 ( 2787 PWs) bands (ev): -7.4006 -7.4006 -7.0165 -7.0165 -6.5727 -6.5727 -4.5729 -4.5729 -4.0325 -4.0325 0.6234 0.6234 1.9311 1.9311 2.1682 2.1682 2.7731 2.7731 2.8625 2.8625 3.2838 3.2838 4.0275 4.0275 4.5897 4.5897 5.2868 5.2868 6.4745 6.4745 7.8547 7.8547 8.2402 8.2402 8.8745 8.8745 k = 0.3889-0.8621-0.5131 ( 2793 PWs) bands (ev): -7.3419 -7.3419 -6.9903 -6.9903 -6.5682 -6.5682 -4.6099 -4.6099 -4.0817 -4.0817 0.5670 0.5670 1.9374 1.9374 2.1618 2.1618 2.7492 2.7492 2.8416 2.8416 3.2382 3.2382 3.9626 3.9626 4.5887 4.5887 5.2894 5.2894 6.4598 6.4598 7.8566 7.8566 8.2715 8.2715 8.8952 8.8952 k = 0.4000-0.8868-0.5278 ( 2786 PWs) bands (ev): -7.2834 -7.2834 -6.9659 -6.9659 -6.5674 -6.5674 -4.6432 -4.6432 -4.1294 -4.1294 0.5156 0.5156 1.9457 1.9457 2.1564 2.1564 2.7274 2.7274 2.8239 2.8239 3.1963 3.1963 3.8997 3.8997 4.5878 4.5878 5.2922 5.2922 6.4456 6.4456 7.8552 7.8552 8.3040 8.3040 8.9161 8.9161 k = 0.4111-0.9114-0.5424 ( 2790 PWs) bands (ev): -7.2254 -7.2254 -6.9432 -6.9432 -6.5708 -6.5708 -4.6724 -4.6724 -4.1752 -4.1752 0.4692 0.4692 1.9556 1.9556 2.1514 2.1514 2.7083 2.7083 2.8086 2.8086 3.1583 3.1583 3.8397 3.8397 4.5870 4.5870 5.2949 5.2949 6.4320 6.4320 7.8517 7.8517 8.3360 8.3360 8.9373 8.9373 k = 0.4222-0.9360-0.5571 ( 2789 PWs) bands (ev): -7.1685 -7.1685 -6.9223 -6.9223 -6.5786 -6.5786 -4.6973 -4.6973 -4.2185 -4.2185 0.4281 0.4281 1.9670 1.9670 2.1463 2.1463 2.6925 2.6925 2.7953 2.7953 3.1244 3.1244 3.7836 3.7836 4.5862 4.5862 5.2976 5.2976 6.4194 6.4194 7.8472 7.8472 8.3662 8.3662 8.9589 8.9589 k = 0.4333-0.9607-0.5717 ( 2790 PWs) bands (ev): -7.1132 -7.1132 -6.9030 -6.9030 -6.5912 -6.5912 -4.7178 -4.7178 -4.2586 -4.2586 0.3922 0.3922 1.9795 1.9795 2.1406 2.1406 2.6802 2.6802 2.7833 2.7833 3.0951 3.0951 3.7321 3.7321 4.5856 4.5856 5.3001 5.3001 6.4080 6.4080 7.8423 7.8423 8.3935 8.3935 8.9807 8.9807 k = 0.4444-0.9853-0.5864 ( 2786 PWs) bands (ev): -7.0605 -7.0605 -6.8849 -6.8849 -6.6085 -6.6085 -4.7339 -4.7339 -4.2949 -4.2949 0.3618 0.3618 1.9929 1.9929 2.1339 2.1339 2.6715 2.6715 2.7724 2.7724 3.0704 3.0704 3.6862 3.6862 4.5850 4.5850 5.3023 5.3023 6.3980 6.3980 7.8374 7.8374 8.4173 8.4173 9.0022 9.0022 k = 0.4556-1.0099-0.6011 ( 2784 PWs) bands (ev): -7.0119 -7.0119 -6.8671 -6.8671 -6.6305 -6.6305 -4.7458 -4.7458 -4.3264 -4.3264 0.3367 0.3367 2.0068 2.0068 2.1261 2.1261 2.6663 2.6663 2.7623 2.7623 3.0506 3.0506 3.6468 3.6468 4.5846 4.5846 5.3043 5.3043 6.3896 6.3896 7.8331 7.8331 8.4370 8.4370 9.0224 9.0224 k = 0.4667-1.0346-0.6157 ( 2788 PWs) bands (ev): -6.9701 -6.9701 -6.8477 -6.8477 -6.6569 -6.6569 -4.7541 -4.7541 -4.3524 -4.3524 0.3172 0.3172 2.0206 2.0206 2.1172 2.1172 2.6640 2.6640 2.7531 2.7531 3.0356 3.0356 3.6149 3.6149 4.5842 4.5842 5.3059 5.3059 6.3828 6.3828 7.8295 7.8295 8.4524 8.4524 9.0403 9.0403 k = 0.4778-1.0592-0.6304 ( 2788 PWs) bands (ev): -6.9388 -6.9388 -6.8237 -6.8237 -6.6870 -6.6870 -4.7593 -4.7593 -4.3718 -4.3718 0.3032 0.3032 2.0337 2.0337 2.1078 2.1078 2.6638 2.6638 2.7455 2.7455 3.0252 3.0252 3.5913 3.5913 4.5839 4.5839 5.3070 5.3070 6.3780 6.3780 7.8268 7.8268 8.4634 8.4634 9.0544 9.0544 k = 0.4889-1.0838-0.6450 ( 2786 PWs) bands (ev): -6.9205 -6.9205 -6.7944 -6.7944 -6.7195 -6.7195 -4.7622 -4.7622 -4.3838 -4.3838 0.2948 0.2948 2.0442 2.0442 2.0996 2.0996 2.6644 2.6644 2.7402 2.7402 3.0191 3.0191 3.5769 3.5769 4.5837 4.5837 5.3077 5.3077 6.3750 6.3750 7.8251 7.8251 8.4700 8.4700 9.0635 9.0635 k = 0.5000-1.1084-0.6597 ( 2784 PWs) bands (ev): -6.9147 -6.9147 -6.7708 -6.7708 -6.7438 -6.7438 -4.7631 -4.7631 -4.3879 -4.3879 0.2920 0.2920 2.0487 2.0487 2.0959 2.0959 2.6648 2.6648 2.7383 2.7383 3.0171 3.0171 3.5720 3.5720 4.5837 4.5837 5.3080 5.3080 6.3740 6.3740 7.8246 7.8246 8.4722 8.4722 9.0667 9.0667 k = 0.5000-1.1084-0.6597 ( 2784 PWs) bands (ev): -6.9147 -6.9147 -6.7708 -6.7708 -6.7438 -6.7438 -4.7631 -4.7631 -4.3879 -4.3879 0.2920 0.2920 2.0487 2.0487 2.0959 2.0959 2.6648 2.6648 2.7383 2.7383 3.0171 3.0171 3.5720 3.5720 4.5837 4.5837 5.3080 5.3080 6.3740 6.3740 7.8246 7.8246 8.4722 8.4722 9.0667 9.0667 k = 0.5000-1.0925-0.6865 ( 2784 PWs) bands (ev): -6.9140 -6.9140 -6.7702 -6.7702 -6.7431 -6.7431 -4.7634 -4.7634 -4.3891 -4.3891 0.2930 0.2930 2.0392 2.0392 2.0954 2.0954 2.6208 2.6208 2.7846 2.7846 3.0254 3.0254 3.5733 3.5733 4.5712 4.5712 5.2974 5.2974 6.3909 6.3909 7.8308 7.8308 8.4739 8.4739 9.0676 9.0676 k = 0.5000-1.0765-0.7133 ( 2788 PWs) bands (ev): -6.9120 -6.9120 -6.7683 -6.7683 -6.7412 -6.7412 -4.7644 -4.7644 -4.3926 -4.3926 0.2959 0.2959 2.0141 2.0141 2.0906 2.0906 2.5583 2.5583 2.8536 2.8536 3.0502 3.0502 3.5772 3.5772 4.5347 4.5347 5.2672 5.2672 6.4395 6.4395 7.8490 7.8490 8.4789 8.4789 9.0703 9.0703 k = 0.5000-1.0606-0.7401 ( 2782 PWs) bands (ev): -6.9086 -6.9086 -6.7652 -6.7652 -6.7380 -6.7380 -4.7661 -4.7661 -4.3984 -4.3984 0.3007 0.3007 1.9783 1.9783 2.0771 2.0771 2.5016 2.5016 2.9204 2.9204 3.0918 3.0918 3.5835 3.5835 4.4775 4.4775 5.2206 5.2206 6.5144 6.5144 7.8780 7.8780 8.4873 8.4873 9.0750 9.0750 k = 0.5000-1.0446-0.7669 ( 2790 PWs) bands (ev): -6.9038 -6.9038 -6.7609 -6.7609 -6.7335 -6.7335 -4.7685 -4.7685 -4.4065 -4.4065 0.3074 0.3074 1.9346 1.9346 2.0524 2.0524 2.4556 2.4556 2.9806 2.9806 3.1489 3.1489 3.5920 3.5920 4.4039 4.4039 5.1614 5.1614 6.6093 6.6093 7.9155 7.9155 8.4990 8.4990 9.0815 9.0815 k = 0.5000-1.0287-0.7937 ( 2794 PWs) bands (ev): -6.8978 -6.8978 -6.7554 -6.7554 -6.7277 -6.7277 -4.7716 -4.7716 -4.4169 -4.4169 0.3159 0.3159 1.8852 1.8852 2.0162 2.0162 2.4220 2.4220 3.0340 3.0340 3.2175 3.2175 3.6026 3.6026 4.3188 4.3188 5.0927 5.0927 6.7184 6.7184 7.9587 7.9587 8.5143 8.5143 9.0901 9.0901 k = 0.5000-1.0127-0.8205 ( 2794 PWs) bands (ev): -6.8905 -6.8905 -6.7488 -6.7488 -6.7208 -6.7208 -4.7754 -4.7754 -4.4295 -4.4295 0.3263 0.3263 1.8319 1.8319 1.9701 1.9701 2.4002 2.4002 3.0826 3.0826 3.2917 3.2917 3.6146 3.6146 4.2272 4.2272 5.0173 5.0173 6.8371 6.8371 8.0037 8.0037 8.5342 8.5342 9.1008 9.1008 k = 0.5000-0.9968-0.8473 ( 2788 PWs) bands (ev): -6.8819 -6.8819 -6.7411 -6.7411 -6.7127 -6.7127 -4.7797 -4.7797 -4.4443 -4.4443 0.3384 0.3384 1.7764 1.7764 1.9169 1.9169 2.3881 2.3881 3.1277 3.1277 3.3652 3.3652 3.6277 3.6277 4.1348 4.1348 4.9375 4.9375 6.9615 6.9615 8.0460 8.0460 8.5602 8.5602 9.1139 9.1139 k = 0.5000-0.9808-0.8741 ( 2790 PWs) bands (ev): -6.8723 -6.8723 -6.7325 -6.7325 -6.7035 -6.7035 -4.7848 -4.7848 -4.4612 -4.4612 0.3521 0.3521 1.7199 1.7199 1.8597 1.8597 2.3831 2.3831 3.1699 3.1699 3.4309 3.4309 3.6413 3.6413 4.0490 4.0490 4.8556 4.8556 7.0887 7.0887 8.0804 8.0804 8.5947 8.5947 9.1293 9.1293 k = 0.5000-0.9649-0.9009 ( 2794 PWs) bands (ev): -6.8615 -6.8615 -6.7231 -6.7231 -6.6932 -6.6932 -4.7904 -4.7904 -4.4800 -4.4800 0.3674 0.3674 1.6635 1.6635 1.8011 1.8011 2.3829 2.3829 3.2084 3.2084 3.4773 3.4773 3.6557 3.6557 3.9811 3.9811 4.7743 4.7743 7.2159 7.2159 8.1023 8.1023 8.6395 8.6395 9.1471 9.1471 k = 0.5000-0.9489-0.9278 ( 2794 PWs) bands (ev): -6.8497 -6.8497 -6.7129 -6.7129 -6.6821 -6.6821 -4.7967 -4.7967 -4.5007 -4.5007 0.3842 0.3842 1.6082 1.6082 1.7430 1.7430 2.3857 2.3857 3.2419 3.2419 3.4902 3.4902 3.6692 3.6692 3.9476 3.9476 4.6963 4.6963 7.3407 7.3407 8.1090 8.1090 8.6950 8.6950 9.1673 9.1673 k = 0.5000-0.9330-0.9546 ( 2792 PWs) bands (ev): -6.8369 -6.8369 -6.7021 -6.7021 -6.6700 -6.6700 -4.8034 -4.8034 -4.5231 -4.5231 0.4022 0.4022 1.5549 1.5549 1.6867 1.6867 2.3900 2.3900 3.2658 3.2658 3.4688 3.4688 3.6751 3.6751 3.9592 3.9592 4.6249 4.6249 7.4606 7.4606 8.1001 8.1001 8.7594 8.7594 9.1895 9.1895 k = 0.5000-0.9170-0.9814 ( 2790 PWs) bands (ev): -6.8232 -6.8232 -6.6908 -6.6908 -6.6573 -6.6573 -4.8106 -4.8106 -4.5471 -4.5471 0.4215 0.4215 1.5040 1.5040 1.6334 1.6334 2.3944 2.3944 3.2680 3.2680 3.4373 3.4373 3.6686 3.6686 4.0070 4.0070 4.5632 4.5632 7.5732 7.5732 8.0773 8.0773 8.8291 8.8291 9.2127 9.2127 k = 0.5000-0.9011-1.0082 ( 2788 PWs) bands (ev): -6.8088 -6.8088 -6.6793 -6.6793 -6.6440 -6.6440 -4.8182 -4.8182 -4.5724 -4.5724 0.4417 0.4417 1.4563 1.4563 1.5838 1.5838 2.3973 2.3973 3.2324 3.2324 3.4267 3.4267 3.6504 3.6504 4.0746 4.0746 4.5145 4.5145 7.6752 7.6752 8.0436 8.0436 8.8990 8.8990 9.2356 9.2356 k = 0.5000-0.8851-1.0350 ( 2788 PWs) bands (ev): -6.7937 -6.7937 -6.6677 -6.6677 -6.6303 -6.6303 -4.8260 -4.8260 -4.5988 -4.5988 0.4627 0.4627 1.4123 1.4123 1.5385 1.5385 2.3969 2.3969 3.1694 3.1694 3.4355 3.4355 3.6221 3.6221 4.1515 4.1515 4.4806 4.4806 7.7615 7.7615 8.0043 8.0043 8.9629 8.9629 9.2580 9.2580 k = 0.5000-0.8692-1.0618 ( 2794 PWs) bands (ev): -6.7781 -6.7781 -6.6561 -6.6561 -6.6165 -6.6165 -4.8341 -4.8341 -4.6261 -4.6261 0.4844 0.4844 1.3724 1.3724 1.4980 1.4980 2.3909 2.3909 3.0994 3.0994 3.4441 3.4441 3.5906 3.5906 4.2326 4.2326 4.4621 4.4621 7.8175 7.8175 7.9743 7.9743 9.0114 9.0114 9.2833 9.2833 k = 0.5000-0.8532-1.0886 ( 2792 PWs) bands (ev): -6.7619 -6.7619 -6.6449 -6.6449 -6.6027 -6.6027 -4.8421 -4.8421 -4.6537 -4.6537 0.5063 0.5063 1.3369 1.3369 1.4627 1.4627 2.3768 2.3768 3.0334 3.0334 3.4310 3.4310 3.5733 3.5733 4.3153 4.3153 4.4575 4.4575 7.8128 7.8128 7.9845 7.9845 9.0351 9.0351 9.3193 9.3193 k = 0.5000-0.8372-1.1154 ( 2790 PWs) bands (ev): -6.7454 -6.7454 -6.6343 -6.6343 -6.5893 -6.5893 -4.8499 -4.8499 -4.6814 -4.6814 0.5284 0.5284 1.3063 1.3063 1.4330 1.4330 2.3522 2.3522 2.9765 2.9765 3.3864 3.3864 3.5811 3.5811 4.3976 4.3976 4.4649 4.4649 7.7614 7.7614 8.0216 8.0216 9.0318 9.0318 9.3694 9.3694 k = 0.5000-0.8213-1.1422 ( 2788 PWs) bands (ev): -6.7287 -6.7287 -6.6245 -6.6245 -6.5766 -6.5766 -4.8573 -4.8573 -4.7088 -4.7088 0.5503 0.5503 1.2808 1.2808 1.4090 1.4090 2.3160 2.3160 2.9307 2.9307 3.3244 3.3244 3.6035 3.6035 4.4709 4.4709 4.4895 4.4895 7.6936 7.6936 8.0569 8.0569 9.0084 9.0084 9.4286 9.4286 k = 0.5000-0.8053-1.1690 ( 2790 PWs) bands (ev): -6.7119 -6.7119 -6.6158 -6.6158 -6.5649 -6.5649 -4.8640 -4.8640 -4.7353 -4.7353 0.5720 0.5720 1.2604 1.2604 1.3911 1.3911 2.2685 2.2685 2.8936 2.8936 3.2585 3.2585 3.6318 3.6318 4.4995 4.4995 4.5638 4.5638 7.6192 7.6192 8.0821 8.0821 8.9731 8.9731 9.4901 9.4901 k = 0.5000-0.7894-1.1958 ( 2792 PWs) bands (ev): -6.6953 -6.6953 -6.6084 -6.6084 -6.5546 -6.5546 -4.8700 -4.8700 -4.7605 -4.7605 0.5933 0.5933 1.2450 1.2450 1.3794 1.3794 2.2122 2.2122 2.8596 2.8596 3.1982 3.1982 3.6627 3.6627 4.5262 4.5262 4.6425 4.6425 7.5415 7.5415 8.0958 8.0958 8.9316 8.9316 9.5487 9.5487 k = 0.5000-0.7734-1.2226 ( 2790 PWs) bands (ev): -6.6789 -6.6789 -6.6027 -6.6027 -6.5462 -6.5462 -4.8747 -4.8747 -4.7836 -4.7836 0.6143 0.6143 1.2346 1.2346 1.3741 1.3741 2.1502 2.1502 2.8202 2.8202 3.1521 3.1521 3.6951 3.6951 4.5553 4.5553 4.7192 4.7192 7.4626 7.4626 8.0981 8.0981 8.8876 8.8876 9.6003 9.6003 k = 0.5000-0.7575-1.2494 ( 2790 PWs) bands (ev): -6.6633 -6.6633 -6.5987 -6.5987 -6.5399 -6.5399 -4.8781 -4.8781 -4.8042 -4.8042 0.6349 0.6349 1.2287 1.2287 1.3752 1.3752 2.0855 2.0855 2.7690 2.7690 3.1260 3.1260 3.7285 3.7285 4.5858 4.5858 4.7932 4.7932 7.3838 7.3838 8.0899 8.0899 8.8433 8.8433 9.6419 9.6419 k = 0.5000-0.7415-1.2762 ( 2784 PWs) bands (ev): -6.6489 -6.6489 -6.5964 -6.5964 -6.5360 -6.5360 -4.8797 -4.8797 -4.8217 -4.8217 0.6555 0.6555 1.2268 1.2268 1.3825 1.3825 2.0208 2.0208 2.7053 2.7053 3.1197 3.1197 3.7625 3.7625 4.6166 4.6166 4.8639 4.8639 7.3065 7.3065 8.0725 8.0725 8.8003 8.8003 9.6715 9.6715 k = 0.5000-0.7256-1.3030 ( 2780 PWs) bands (ev): -6.6370 -6.6370 -6.5956 -6.5956 -6.5347 -6.5347 -4.8793 -4.8793 -4.8354 -4.8354 0.6762 0.6762 1.2285 1.2285 1.3955 1.3955 1.9584 1.9584 2.6331 2.6331 3.1290 3.1290 3.7970 3.7970 4.6469 4.6469 4.9307 4.9307 7.2319 7.2319 8.0473 8.0473 8.7594 8.7594 9.6889 9.6889 k = 0.5000-0.7096-1.3298 ( 2778 PWs) bands (ev): -6.6297 -6.6297 -6.5950 -6.5950 -6.5356 -6.5356 -4.8768 -4.8768 -4.8448 -4.8448 0.6974 0.6974 1.2331 1.2331 1.4137 1.4137 1.9002 1.9002 2.5567 2.5567 3.1490 3.1490 3.8318 3.8318 4.6760 4.6760 4.9930 4.9930 7.1611 7.1611 8.0161 8.0161 8.7207 8.7207 9.6948 9.6948 k = 0.5000-0.6937-1.3566 ( 2770 PWs) bands (ev): -6.6296 -6.6296 -6.5943 -6.5943 -6.5371 -6.5371 -4.8718 -4.8718 -4.8493 -4.8493 0.7194 0.7194 1.2400 1.2400 1.4361 1.4361 1.8480 1.8480 2.4797 2.4797 3.1765 3.1765 3.8669 3.8669 4.7031 4.7031 5.0499 5.0499 7.0953 7.0953 7.9806 7.9806 8.6844 8.6844 9.6909 9.6909 k = 0.5000-0.6777-1.3834 ( 2774 PWs) bands (ev): -6.6367 -6.6367 -6.5969 -6.5969 -6.5365 -6.5365 -4.8644 -4.8644 -4.8487 -4.8487 0.7424 0.7424 1.2481 1.2481 1.4615 1.4615 1.8037 1.8037 2.4045 2.4045 3.2092 3.2092 3.9021 3.9021 4.7276 4.7276 5.1007 5.1007 7.0357 7.0357 7.9426 7.9426 8.6500 8.6500 9.6790 9.6790 k = 0.8229-0.6083-1.2554 ( 2774 PWs) bands (ev): -6.6367 -6.6367 -6.5969 -6.5969 -6.5365 -6.5365 -4.8644 -4.8644 -4.8487 -4.8487 0.7424 0.7424 1.2481 1.2481 1.4615 1.4615 1.8037 1.8037 2.4045 2.4045 3.2092 3.2092 3.9021 3.9021 4.7276 4.7276 5.1007 5.1007 7.0357 7.0357 7.9426 7.9426 8.6500 8.6500 9.6790 9.6790 k = 0.8164-0.5939-1.2290 ( 2776 PWs) bands (ev): -6.6491 -6.6491 -6.6067 -6.6067 -6.5318 -6.5318 -4.8544 -4.8544 -4.8427 -4.8427 0.7662 0.7662 1.2566 1.2566 1.4878 1.4878 1.7699 1.7699 2.3343 2.3343 3.2452 3.2452 3.9367 3.9367 4.7486 4.7486 5.1439 5.1439 6.9843 6.9843 7.9045 7.9045 8.6177 8.6177 9.6610 9.6610 k = 0.8100-0.5796-1.2026 ( 2776 PWs) bands (ev): -6.6658 -6.6658 -6.6242 -6.6242 -6.5237 -6.5237 -4.8418 -4.8418 -4.8313 -4.8313 0.7911 0.7911 1.2646 1.2646 1.5135 1.5135 1.7478 1.7478 2.2697 2.2697 3.2841 3.2841 3.9713 3.9713 4.7659 4.7659 5.1797 5.1797 6.9411 6.9411 7.8671 7.8671 8.5867 8.5867 9.6381 9.6381 k = 0.8035-0.5653-1.1762 ( 2784 PWs) bands (ev): -6.6863 -6.6863 -6.6479 -6.6479 -6.5140 -6.5140 -4.8264 -4.8264 -4.8146 -4.8146 0.8169 0.8169 1.2714 1.2714 1.5365 1.5365 1.7389 1.7389 2.2128 2.2128 3.3252 3.3252 4.0057 4.0057 4.7790 4.7790 5.2073 5.2073 6.9070 6.9070 7.8318 7.8318 8.5566 8.5566 9.6112 9.6112 k = 0.7971-0.5510-1.1499 ( 2788 PWs) bands (ev): -6.7105 -6.7105 -6.6767 -6.6767 -6.5039 -6.5039 -4.8084 -4.8084 -4.7925 -4.7925 0.8432 0.8432 1.2771 1.2771 1.5553 1.5553 1.7432 1.7432 2.1663 2.1663 3.3680 3.3680 4.0397 4.0397 4.7875 4.7875 5.2263 5.2263 6.8827 6.8827 7.7997 7.7997 8.5274 8.5274 9.5812 9.5812 k = 0.7906-0.5367-1.1235 ( 2784 PWs) bands (ev): -6.7382 -6.7382 -6.7098 -6.7098 -6.4941 -6.4941 -4.7880 -4.7880 -4.7650 -4.7650 0.8692 0.8692 1.2825 1.2825 1.5694 1.5694 1.7580 1.7580 2.1333 2.1333 3.4121 3.4121 4.0734 4.0734 4.7909 4.7909 5.2366 5.2366 6.8685 6.8685 7.7714 7.7714 8.4990 8.4990 9.5487 9.5487 k = 0.7841-0.5224-1.0971 ( 2784 PWs) bands (ev): -6.7696 -6.7696 -6.7463 -6.7463 -6.4849 -6.4849 -4.7654 -4.7654 -4.7325 -4.7325 0.8942 0.8942 1.2893 1.2893 1.5784 1.5784 1.7803 1.7803 2.1169 2.1169 3.4572 3.4572 4.1065 4.1065 4.7891 4.7891 5.2383 5.2383 6.8643 6.8643 7.7477 7.7477 8.4713 8.4713 9.5141 9.5141 k = 0.7777-0.5080-1.0707 ( 2786 PWs) bands (ev): -6.8050 -6.8050 -6.7851 -6.7851 -6.4765 -6.4765 -4.7406 -4.7406 -4.6953 -4.6953 0.9171 0.9171 1.2996 1.2996 1.5812 1.5812 1.8080 1.8080 2.1188 2.1188 3.5030 3.5030 4.1388 4.1388 4.7818 4.7818 5.2321 5.2321 6.8695 6.8695 7.7288 7.7288 8.4447 8.4447 9.4780 9.4780 k = 0.7712-0.4937-1.0443 ( 2786 PWs) bands (ev): -6.8451 -6.8451 -6.8249 -6.8249 -6.4690 -6.4690 -4.7141 -4.7141 -4.6536 -4.6536 0.9372 0.9372 1.3151 1.3151 1.5777 1.5777 1.8415 1.8415 2.1383 2.1383 3.5492 3.5492 4.1704 4.1704 4.7692 4.7692 5.2187 5.2187 6.8834 6.8834 7.7146 7.7146 8.4195 8.4195 9.4406 9.4406 k = 0.7648-0.4794-1.0179 ( 2786 PWs) bands (ev): -6.8897 -6.8897 -6.8652 -6.8652 -6.4626 -6.4626 -4.6860 -4.6860 -4.6079 -4.6079 0.9541 0.9541 1.3366 1.3366 1.5694 1.5694 1.8815 1.8815 2.1724 2.1724 3.5956 3.5956 4.2009 4.2009 4.7515 4.7515 5.1992 5.1992 6.9048 6.9048 7.7048 7.7048 8.3961 8.3961 9.4024 9.4024 k = 0.7583-0.4651-0.9915 ( 2778 PWs) bands (ev): -6.9376 -6.9376 -6.9063 -6.9063 -6.4574 -6.4574 -4.6566 -4.6566 -4.5584 -4.5584 0.9681 0.9681 1.3631 1.3631 1.5605 1.5605 1.9282 1.9282 2.2176 2.2176 3.6419 3.6419 4.2301 4.2301 4.7292 4.7292 5.1747 5.1747 6.9325 6.9325 7.6988 7.6988 8.3752 8.3752 9.3636 9.3636 k = 0.7519-0.4508-0.9651 ( 2778 PWs) bands (ev): -6.9880 -6.9880 -6.9486 -6.9486 -6.4534 -6.4534 -4.6262 -4.6262 -4.5056 -4.5056 0.9801 0.9801 1.3913 1.3913 1.5565 1.5565 1.9810 1.9810 2.2710 2.2710 3.6878 3.6878 4.2578 4.2578 4.7028 4.7028 5.1462 5.1462 6.9654 6.9654 7.6953 7.6953 8.3577 8.3577 9.3244 9.3244 k = 0.7454-0.4365-0.9387 ( 2780 PWs) bands (ev): -7.0401 -7.0401 -6.9921 -6.9921 -6.4505 -6.4505 -4.5950 -4.5950 -4.4497 -4.4497 0.9911 0.9911 1.4155 1.4155 1.5650 1.5650 2.0394 2.0394 2.3304 2.3304 3.7332 3.7332 4.2835 4.2835 4.6735 4.6735 5.1148 5.1148 7.0021 7.0021 7.6932 7.6932 8.3445 8.3445 9.2852 9.2852 k = 0.7389-0.4221-0.9124 ( 2784 PWs) bands (ev): -7.0936 -7.0936 -7.0367 -7.0367 -6.4490 -6.4490 -4.5635 -4.5635 -4.3910 -4.3910 1.0022 1.0022 1.4304 1.4304 1.5919 1.5919 2.1025 2.1025 2.3943 2.3943 3.7776 3.7776 4.3066 4.3066 4.6423 4.6423 5.0813 5.0813 7.0415 7.0415 7.6907 7.6907 8.3368 8.3368 9.2462 9.2462 k = 0.7325-0.4078-0.8860 ( 2776 PWs) bands (ev): -7.1479 -7.1479 -7.0823 -7.0823 -6.4486 -6.4486 -4.5316 -4.5316 -4.3299 -4.3299 1.0141 1.0141 1.4381 1.4381 1.6356 1.6356 2.1698 2.1698 2.4617 2.4617 3.8209 3.8209 4.3260 4.3260 4.6112 4.6112 5.0467 5.0467 7.0825 7.0825 7.6863 7.6863 8.3356 8.3356 9.2076 9.2076 k = 0.7260-0.3935-0.8596 ( 2780 PWs) bands (ev): -7.2028 -7.2028 -7.1286 -7.1286 -6.4495 -6.4495 -4.5000 -4.5000 -4.2666 -4.2666 1.0277 1.0277 1.4443 1.4443 1.6904 1.6904 2.2409 2.2409 2.5320 2.5320 3.8625 3.8625 4.3399 4.3399 4.5825 4.5825 5.0117 5.0117 7.1242 7.1242 7.6786 7.6786 8.3418 8.3418 9.1696 9.1696 k = 0.7196-0.3792-0.8332 ( 2780 PWs) bands (ev): -7.2581 -7.2581 -7.1754 -7.1754 -6.4516 -6.4516 -4.4688 -4.4688 -4.2015 -4.2015 1.0435 1.0435 1.4531 1.4531 1.7522 1.7522 2.3152 2.3152 2.6047 2.6047 3.9022 3.9022 4.3457 4.3457 4.5598 4.5598 4.9770 4.9770 7.1655 7.1655 7.6663 7.6663 8.3557 8.3557 9.1321 9.1321 k = 0.7131-0.3649-0.8068 ( 2776 PWs) bands (ev): -7.3133 -7.3133 -7.2225 -7.2225 -6.4549 -6.4549 -4.4381 -4.4381 -4.1346 -4.1346 1.0619 1.0619 1.4667 1.4667 1.8186 1.8186 2.3924 2.3924 2.6794 2.6794 3.9393 3.9393 4.3408 4.3408 4.5464 4.5464 4.9436 4.9436 7.2057 7.2057 7.6491 7.6491 8.3771 8.3771 9.0955 9.0955 k = 0.7066-0.3506-0.7804 ( 2776 PWs) bands (ev): -7.3684 -7.3684 -7.2698 -7.2698 -6.4593 -6.4593 -4.4083 -4.4083 -4.0665 -4.0665 1.0833 1.0833 1.4862 1.4862 1.8880 1.8880 2.4723 2.4723 2.7558 2.7558 3.9733 3.9733 4.3252 4.3252 4.5434 4.5434 4.9120 4.9120 7.2438 7.2438 7.6267 7.6267 8.4051 8.4051 9.0596 9.0596 k = 0.7002-0.3363-0.7540 ( 2778 PWs) bands (ev): -7.4232 -7.4232 -7.3171 -7.3171 -6.4647 -6.4647 -4.3795 -4.3795 -3.9972 -3.9972 1.1081 1.1081 1.5120 1.5120 1.9595 1.9595 2.5543 2.5543 2.8338 2.8338 4.0030 4.0030 4.3019 4.3019 4.5488 4.5488 4.8831 4.8831 7.2789 7.2789 7.5997 7.5997 8.4385 8.4385 9.0244 9.0244 k = 0.6937-0.3219-0.7276 ( 2778 PWs) bands (ev): -7.4774 -7.4774 -7.3642 -7.3642 -6.4712 -6.4712 -4.3519 -4.3519 -3.9271 -3.9271 1.1367 1.1367 1.5444 1.5444 2.0321 2.0321 2.6381 2.6381 2.9131 2.9131 4.0273 4.0273 4.2755 4.2755 4.5595 4.5595 4.8578 4.8578 7.3100 7.3100 7.5685 7.5685 8.4756 8.4756 8.9898 8.9898 k = 0.6873-0.3076-0.7012 ( 2776 PWs) bands (ev): -7.5309 -7.5309 -7.4109 -7.4109 -6.4787 -6.4787 -4.3257 -4.3257 -3.8562 -3.8562 1.1693 1.1693 1.5834 1.5834 2.1050 2.1050 2.7235 2.7235 2.9935 2.9935 4.0444 4.0444 4.2504 4.2504 4.5731 4.5731 4.8368 4.8368 7.3362 7.3362 7.5342 7.5342 8.5144 8.5144 8.9558 8.9558 k = 0.6808-0.2933-0.6749 ( 2776 PWs) bands (ev): -7.5835 -7.5835 -7.4571 -7.4571 -6.4870 -6.4870 -4.3009 -4.3009 -3.7849 -3.7849 1.2064 1.2064 1.6289 1.6289 2.1776 2.1776 2.8099 2.8099 3.0749 3.0749 4.0520 4.0520 4.2304 4.2304 4.5883 4.5883 4.8210 4.8210 7.3557 7.3557 7.4980 7.4980 8.5522 8.5522 8.9226 8.9226 k = 0.6744-0.2790-0.6485 ( 2778 PWs) bands (ev): -7.6352 -7.6352 -7.5027 -7.5027 -6.4961 -6.4961 -4.2777 -4.2777 -3.7135 -3.7135 1.2482 1.2482 1.6806 1.6806 2.2491 2.2491 2.8969 2.8969 3.1571 3.1571 4.0490 4.0490 4.2177 4.2177 4.6044 4.6044 4.8112 4.8112 7.3652 7.3652 7.4633 7.4633 8.5849 8.5849 8.8914 8.8914 k = 0.6679-0.2647-0.6221 ( 2774 PWs) bands (ev): -7.6857 -7.6857 -7.5475 -7.5475 -6.5060 -6.5060 -4.2562 -4.2562 -3.6421 -3.6421 1.2949 1.2949 1.7384 1.7384 2.3188 2.3188 2.9838 2.9838 3.2397 3.2397 4.0370 4.0370 4.2119 4.2119 4.6209 4.6209 4.8078 4.8078 7.3570 7.3570 7.4373 7.4373 8.6067 8.6067 8.8653 8.8653 k = 0.6614-0.2504-0.5957 ( 2770 PWs) bands (ev): -7.7350 -7.7350 -7.5914 -7.5914 -6.5164 -6.5164 -4.2364 -4.2364 -3.5709 -3.5709 1.3468 1.3468 1.8019 1.8019 2.3862 2.3862 3.0700 3.0700 3.3225 3.3225 4.0200 4.0200 4.2100 4.2100 4.6379 4.6379 4.8111 4.8111 7.3264 7.3264 7.4246 7.4246 8.6096 8.6096 8.8489 8.8489 k = 0.6550-0.2360-0.5693 ( 2770 PWs) bands (ev): -7.7830 -7.7830 -7.6343 -7.6343 -6.5273 -6.5273 -4.2183 -4.2183 -3.5002 -3.5002 1.4040 1.4040 1.8708 1.8708 2.4504 2.4504 3.1544 3.1544 3.4050 3.4050 4.0021 4.0021 4.2096 4.2096 4.6555 4.6555 4.8212 4.8212 7.2822 7.2822 7.4161 7.4161 8.5887 8.5887 8.8437 8.8437 k = 0.6485-0.2217-0.5429 ( 2766 PWs) bands (ev): -7.8296 -7.8296 -7.6760 -7.6760 -6.5387 -6.5387 -4.2020 -4.2020 -3.4302 -3.4302 1.4665 1.4665 1.9449 1.9449 2.5110 2.5110 3.2359 3.2359 3.4866 3.4866 3.9864 3.9864 4.2093 4.2093 4.6741 4.6741 4.8378 4.8378 7.2314 7.2314 7.4047 7.4047 8.5467 8.5467 8.8434 8.8434 k = 0.6421-0.2074-0.5165 ( 2762 PWs) bands (ev): -7.8747 -7.8747 -7.7166 -7.7166 -6.5504 -6.5504 -4.1873 -4.1873 -3.3611 -3.3611 1.5344 1.5344 2.0238 2.0238 2.5673 2.5673 3.3131 3.3131 3.5663 3.5663 3.9755 3.9755 4.2091 4.2091 4.6941 4.6941 4.8604 4.8604 7.1761 7.1761 7.3879 7.3879 8.4905 8.4905 8.8377 8.8377 k = 0.6356-0.1931-0.4901 ( 2766 PWs) bands (ev): -7.9182 -7.9182 -7.7560 -7.7560 -6.5624 -6.5624 -4.1742 -4.1742 -3.2932 -3.2932 1.6077 1.6077 2.1072 2.1072 2.6191 2.6191 3.3842 3.3842 3.6429 3.6429 3.9719 3.9719 4.2093 4.2093 4.7160 4.7160 4.8886 4.8886 7.1170 7.1170 7.3647 7.3647 8.4254 8.4254 8.8192 8.8192 k = 0.6292-0.1788-0.4638 ( 2766 PWs) bands (ev): -7.9601 -7.9601 -7.7939 -7.7939 -6.5744 -6.5744 -4.1628 -4.1628 -3.2266 -3.2266 1.6862 1.6862 2.1947 2.1947 2.6658 2.6658 3.4475 3.4475 3.7144 3.7144 3.9780 3.9780 4.2107 4.2107 4.7405 4.7405 4.9219 4.9219 7.0542 7.0542 7.3349 7.3349 8.3553 8.3553 8.7852 8.7852 k = 0.6227-0.1645-0.4374 ( 2760 PWs) bands (ev): -8.0003 -8.0003 -7.8304 -7.8304 -6.5866 -6.5866 -4.1528 -4.1528 -3.1616 -3.1616 1.7698 1.7698 2.2859 2.2859 2.7075 2.7075 3.5013 3.5013 3.7786 3.7786 3.9959 3.9959 4.2143 4.2143 4.7683 4.7683 4.9599 4.9599 6.9877 6.9877 7.2986 7.2986 8.2827 8.2827 8.7373 8.7373 k = 0.6162-0.1501-0.4110 ( 2754 PWs) bands (ev): -8.0387 -8.0387 -7.8654 -7.8654 -6.5987 -6.5987 -4.1443 -4.1443 -3.0983 -3.0983 1.8584 1.8584 2.3801 2.3801 2.7444 2.7444 3.5449 3.5449 3.8336 3.8336 4.0256 4.0256 4.2211 4.2211 4.8001 4.8001 5.0023 5.0023 6.9173 6.9173 7.2558 7.2558 8.2099 8.2099 8.6790 8.6790 k = 0.6098-0.1358-0.3846 ( 2760 PWs) bands (ev): -8.0753 -8.0753 -7.8988 -7.8988 -6.6106 -6.6106 -4.1370 -4.1370 -3.0371 -3.0371 1.9517 1.9517 2.4765 2.4765 2.7771 2.7771 3.5788 3.5788 3.8798 3.8798 4.0641 4.0641 4.2322 4.2322 4.8365 4.8365 5.0485 5.0485 6.8429 6.8429 7.2070 7.2070 8.1382 8.1382 8.6143 8.6143 k = 0.6033-0.1215-0.3582 ( 2758 PWs) bands (ev): -8.1100 -8.1100 -7.9306 -7.9306 -6.6224 -6.6224 -4.1310 -4.1310 -2.9781 -2.9781 2.0495 2.0495 2.5729 2.5729 2.8075 2.8075 3.6046 3.6046 3.9188 3.9188 4.1055 4.1055 4.2485 4.2485 4.8779 4.8779 5.0981 5.0981 6.7647 6.7647 7.1528 7.1528 8.0691 8.0691 8.5466 8.5466 k = 0.5969-0.1072-0.3318 ( 2756 PWs) bands (ev): -8.1428 -8.1428 -7.9607 -7.9607 -6.6339 -6.6339 -4.1260 -4.1260 -2.9215 -2.9215 2.1516 2.1516 2.6646 2.6646 2.8404 2.8404 3.6245 3.6245 3.9521 3.9521 4.1448 4.1448 4.2700 4.2700 4.9237 4.9237 5.1505 5.1505 6.6833 6.6833 7.0940 7.0940 8.0033 8.0033 8.4784 8.4784 k = 0.5904-0.0929-0.3054 ( 2752 PWs) bands (ev): -8.1737 -8.1737 -7.9891 -7.9891 -6.6450 -6.6450 -4.1220 -4.1220 -2.8675 -2.8675 2.2574 2.2574 2.7392 2.7392 2.8885 2.8885 3.6406 3.6406 3.9804 3.9804 4.1797 4.1797 4.2955 4.2955 4.9728 4.9728 5.2047 5.2047 6.5994 6.5994 7.0318 7.0318 7.9413 7.9413 8.4121 8.4121 k = 0.5840-0.0786-0.2790 ( 2750 PWs) bands (ev): -8.2026 -8.2026 -8.0157 -8.0157 -6.6556 -6.6556 -4.1188 -4.1188 -2.8163 -2.8163 2.3666 2.3666 2.7836 2.7836 2.9649 2.9649 3.6542 3.6542 4.0045 4.0045 4.2100 4.2100 4.3226 4.3226 5.0226 5.0226 5.2598 5.2598 6.5146 6.5146 6.9676 6.9676 7.8834 7.8834 8.3492 8.3492 k = 0.5775-0.0642-0.2526 ( 2746 PWs) bands (ev): -8.2294 -8.2294 -8.0405 -8.0405 -6.6657 -6.6657 -4.1164 -4.1164 -2.7681 -2.7681 2.4784 2.4784 2.8058 2.8058 3.0620 3.0620 3.6664 3.6664 4.0250 4.0250 4.2368 4.2368 4.3492 4.3492 5.0693 5.0693 5.3144 5.3144 6.4311 6.4311 6.9034 6.9034 7.8295 7.8295 8.2911 8.2911 k = 0.5710-0.0499-0.2263 ( 2746 PWs) bands (ev): -8.2542 -8.2542 -8.0634 -8.0634 -6.6753 -6.6753 -4.1147 -4.1147 -2.7230 -2.7230 2.5917 2.5917 2.8186 2.8186 3.1679 3.1679 3.6780 3.6780 4.0427 4.0427 4.2605 4.2605 4.3739 4.3739 5.1080 5.1080 5.3668 5.3668 6.3516 6.3516 6.8417 6.8417 7.7796 7.7796 8.2390 8.2390 k = 0.5646-0.0356-0.1999 ( 2746 PWs) bands (ev): -8.2770 -8.2770 -8.0844 -8.0844 -6.6843 -6.6843 -4.1134 -4.1134 -2.6813 -2.6813 2.7022 2.7022 2.8306 2.8306 3.2767 3.2767 3.6896 3.6896 4.0581 4.0581 4.2815 4.2815 4.3964 4.3964 5.1331 5.1331 5.4147 5.4147 6.2796 6.2796 6.7857 6.7857 7.7331 7.7331 8.1939 8.1939 k = 0.5581-0.0213-0.1735 ( 2744 PWs) bands (ev): -8.2976 -8.2976 -8.1035 -8.1035 -6.6925 -6.6925 -4.1126 -4.1126 -2.6431 -2.6431 2.7843 2.7843 2.8694 2.8694 3.3853 3.3853 3.7022 3.7022 4.0717 4.0717 4.2998 4.2998 4.4170 4.4170 5.1395 5.1395 5.4554 5.4554 6.2185 6.2185 6.7391 6.7391 7.6895 7.6895 8.1567 8.1567 k = 0.5517-0.0070-0.1471 ( 2744 PWs) bands (ev): -8.3162 -8.3162 -8.1207 -8.1207 -6.7000 -6.7000 -4.1121 -4.1121 -2.6085 -2.6085 2.8053 2.8053 2.9677 2.9677 3.4895 3.4895 3.7184 3.7184 4.0838 4.0838 4.3157 4.3157 4.4361 4.4361 5.1232 5.1232 5.4850 5.4850 6.1710 6.1710 6.7057 6.7057 7.6481 7.6481 8.1284 8.1284 k = 0.5452 0.0073-0.1207 ( 2736 PWs) bands (ev): -8.3325 -8.3325 -8.1359 -8.1359 -6.7068 -6.7068 -4.1119 -4.1119 -2.5776 -2.5776 2.8085 2.8085 3.0819 3.0819 3.5809 3.5809 3.7450 3.7450 4.0946 4.0946 4.3292 4.3292 4.4542 4.4542 5.0836 5.0836 5.4999 5.4999 6.1382 6.1382 6.6885 6.6885 7.6082 7.6082 8.1096 8.1096 k = 0.5387 0.0217-0.0943 ( 2736 PWs) bands (ev): -8.3468 -8.3468 -8.1491 -8.1491 -6.7127 -6.7127 -4.1119 -4.1119 -2.5507 -2.5507 2.8082 2.8082 3.1966 3.1966 3.6432 3.6432 3.7969 3.7969 4.1041 4.1041 4.3410 4.3410 4.4719 4.4719 5.0229 5.0229 5.4978 5.4978 6.1194 6.1194 6.6881 6.6881 7.5693 7.5693 8.1010 8.1010 k = 0.5323 0.0360-0.0679 ( 2730 PWs) bands (ev): -8.3588 -8.3588 -8.1604 -8.1604 -6.7177 -6.7177 -4.1119 -4.1119 -2.5277 -2.5277 2.8067 2.8067 3.3078 3.3078 3.6731 3.6731 3.8751 3.8751 4.1123 4.1123 4.3517 4.3517 4.4896 4.4896 4.9457 4.9457 5.4792 5.4792 6.1122 6.1122 6.7025 6.7025 7.5314 7.5314 8.1025 8.1025 k = 0.5258 0.0503-0.0415 ( 2728 PWs) bands (ev): -8.3687 -8.3687 -8.1695 -8.1695 -6.7219 -6.7219 -4.1121 -4.1121 -2.5087 -2.5087 2.8049 2.8049 3.4118 3.4118 3.6868 3.6868 3.9610 3.9610 4.1191 4.1191 4.3628 4.3628 4.5074 4.5074 4.8573 4.8573 5.4480 5.4480 6.1130 6.1130 6.7273 6.7273 7.4951 7.4951 8.1131 8.1131 k = 0.5194 0.0646-0.0152 ( 2720 PWs) bands (ev): -8.3764 -8.3764 -8.1767 -8.1767 -6.7252 -6.7252 -4.1122 -4.1122 -2.4939 -2.4939 2.8031 2.8031 3.5045 3.5045 3.6930 3.6930 4.0419 4.0419 4.1244 4.1244 4.3771 4.3771 4.5249 4.5249 4.7630 4.7630 5.4108 5.4108 6.1180 6.1180 6.7567 6.7567 7.4621 7.4621 8.1309 8.1309 k = 0.5129 0.0789 0.0112 ( 2722 PWs) bands (ev): -8.3819 -8.3819 -8.1818 -8.1818 -6.7275 -6.7275 -4.1123 -4.1123 -2.4833 -2.4833 2.8017 2.8017 3.5809 3.5809 3.6939 3.6939 4.1091 4.1091 4.1284 4.1284 4.4001 4.4001 4.5405 4.5405 4.6682 4.6682 5.3755 5.3755 6.1239 6.1239 6.7844 6.7844 7.4347 7.4347 8.1517 8.1517 k = 0.5065 0.0932 0.0376 ( 2726 PWs) bands (ev): -8.3852 -8.3852 -8.1849 -8.1849 -6.7289 -6.7289 -4.1124 -4.1124 -2.4770 -2.4770 2.8008 2.8008 3.6366 3.6366 3.6880 3.6880 4.1305 4.1305 4.1542 4.1542 4.4390 4.4390 4.5517 4.5517 4.5787 4.5787 5.3502 5.3502 6.1284 6.1284 6.8042 6.8042 7.4163 7.4163 8.1694 8.1694 k = 0.5000 0.1076 0.0640 ( 2720 PWs) bands (ev): -8.3863 -8.3863 -8.1859 -8.1859 -6.7294 -6.7294 -4.1125 -4.1125 -2.4748 -2.4748 2.8005 2.8005 3.6689 3.6689 3.6731 3.6731 4.1313 4.1313 4.1698 4.1698 4.4917 4.4917 4.5076 4.5076 4.5561 4.5561 5.3409 5.3409 6.1300 6.1300 6.8114 6.8114 7.4098 7.4098 8.1765 8.1765 k = 0.5000 0.1076 0.0640 ( 2720 PWs) bands (ev): -8.3863 -8.3863 -8.1859 -8.1859 -6.7294 -6.7294 -4.1125 -4.1125 -2.4748 -2.4748 2.8005 2.8005 3.6689 3.6689 3.6731 3.6731 4.1313 4.1313 4.1698 4.1698 4.4917 4.4917 4.5076 4.5076 4.5561 4.5561 5.3409 5.3409 6.1300 6.1300 6.8114 6.8114 7.4098 7.4098 8.1765 8.1765 k = 0.4706 0.1012 0.0602 ( 2723 PWs) bands (ev): -8.3900 -8.3900 -8.1810 -8.1810 -6.7319 -6.7319 -4.1093 -4.1093 -2.4774 -2.4774 2.8025 2.8025 3.6633 3.6633 3.6770 3.6770 4.1316 4.1316 4.1717 4.1717 4.4896 4.4896 4.5008 4.5008 4.5628 4.5628 5.3427 5.3427 6.1268 6.1268 6.8141 6.8141 7.4075 7.4075 8.1728 8.1728 k = 0.4412 0.0949 0.0565 ( 2723 PWs) bands (ev): -8.3999 -8.3999 -8.1671 -8.1671 -6.7391 -6.7391 -4.0998 -4.0998 -2.4850 -2.4850 2.8084 2.8084 3.6534 3.6534 3.6820 3.6820 4.1325 4.1325 4.1771 4.1771 4.4834 4.4834 4.4863 4.4863 4.5772 4.5772 5.3479 5.3479 6.1175 6.1175 6.8223 6.8223 7.4009 7.4009 8.1621 8.1621 k = 0.4118 0.0886 0.0527 ( 2729 PWs) bands (ev): -8.4141 -8.4141 -8.1466 -8.1466 -6.7509 -6.7509 -4.0843 -4.0843 -2.4976 -2.4976 2.8182 2.8182 3.6404 3.6404 3.6874 3.6874 4.1341 4.1341 4.1856 4.1856 4.4693 4.4693 4.4736 4.4736 4.5939 4.5939 5.3563 5.3563 6.1028 6.1028 6.8351 6.8351 7.3901 7.3901 8.1454 8.1454 k = 0.3824 0.0822 0.0489 ( 2726 PWs) bands (ev): -8.4304 -8.4304 -8.1213 -8.1213 -6.7671 -6.7671 -4.0631 -4.0631 -2.5149 -2.5149 2.8317 2.8317 3.6241 3.6241 3.6937 3.6937 4.1362 4.1362 4.1959 4.1959 4.4515 4.4515 4.4611 4.4611 4.6112 4.6112 5.3672 5.3672 6.0837 6.0837 6.8518 6.8518 7.3756 7.3756 8.1239 8.1239 k = 0.3529 0.0759 0.0452 ( 2720 PWs) bands (ev): -8.4476 -8.4476 -8.0930 -8.0930 -6.7870 -6.7870 -4.0367 -4.0367 -2.5366 -2.5366 2.8487 2.8487 3.6050 3.6050 3.7011 3.7011 4.1389 4.1389 4.2066 4.2066 4.4337 4.4337 4.4472 4.4472 4.6283 4.6283 5.3801 5.3801 6.0614 6.0614 6.8712 6.8712 7.3580 7.3580 8.0991 8.0991 k = 0.3235 0.0696 0.0414 ( 2714 PWs) bands (ev): -8.4646 -8.4646 -8.0626 -8.0626 -6.8103 -6.8103 -4.0056 -4.0056 -2.5623 -2.5623 2.8688 2.8688 3.5834 3.5834 3.7098 3.7098 4.1422 4.1422 4.2160 4.2160 4.4161 4.4161 4.4337 4.4337 4.6449 4.6449 5.3943 5.3943 6.0372 6.0372 6.8925 6.8925 7.3379 7.3379 8.0723 8.0723 k = 0.2941 0.0633 0.0377 ( 2732 PWs) bands (ev): -8.4811 -8.4811 -8.0309 -8.0309 -6.8363 -6.8363 -3.9707 -3.9707 -2.5918 -2.5918 2.8919 2.8919 3.5597 3.5597 3.7198 3.7198 4.1461 4.1461 4.2215 4.2215 4.3989 4.3989 4.4226 4.4226 4.6609 4.6609 5.4089 5.4089 6.0121 6.0121 6.9147 6.9147 7.3160 7.3160 8.0448 8.0448 k = 0.2647 0.0569 0.0339 ( 2741 PWs) bands (ev): -8.4965 -8.4965 -7.9986 -7.9986 -6.8644 -6.8644 -3.9327 -3.9327 -2.6242 -2.6242 2.9175 2.9175 3.5344 3.5344 3.7312 3.7312 4.1505 4.1505 4.2211 4.2211 4.3822 4.3822 4.4164 4.4164 4.6760 4.6760 5.4232 5.4232 5.9872 5.9872 6.9371 6.9371 7.2928 7.2928 8.0174 8.0174 k = 0.2353 0.0506 0.0301 ( 2741 PWs) bands (ev): -8.5106 -8.5106 -7.9663 -7.9663 -6.8937 -6.8937 -3.8924 -3.8924 -2.6588 -2.6588 2.9452 2.9452 3.5077 3.5077 3.7439 3.7439 4.1553 4.1553 4.2135 4.2135 4.3661 4.3661 4.4163 4.4163 4.6899 4.6899 5.4367 5.4367 5.9635 5.9635 6.9592 6.9592 7.2691 7.2691 7.9910 7.9910 k = 0.2059 0.0443 0.0264 ( 2744 PWs) bands (ev): -8.5234 -8.5234 -7.9347 -7.9347 -6.9234 -6.9234 -3.8510 -3.8510 -2.6949 -2.6949 2.9746 2.9746 3.4800 3.4800 3.7576 3.7576 4.1607 4.1607 4.1991 4.1991 4.3507 4.3507 4.4218 4.4218 4.7027 4.7027 5.4486 5.4486 5.9419 5.9419 6.9804 6.9804 7.2456 7.2456 7.9663 7.9663 k = 0.1765 0.0380 0.0226 ( 2750 PWs) bands (ev): -8.5346 -8.5346 -7.9043 -7.9043 -6.9525 -6.9525 -3.8096 -3.8096 -2.7313 -2.7313 3.0052 3.0052 3.4516 3.4516 3.7722 3.7722 4.1663 4.1663 4.1801 4.1801 4.3363 4.3363 4.4309 4.4309 4.7141 4.7141 5.4586 5.4586 5.9229 5.9229 7.0005 7.0005 7.2227 7.2227 7.9439 7.9439 k = 0.1471 0.0316 0.0188 ( 2741 PWs) bands (ev): -8.5442 -8.5442 -7.8761 -7.8761 -6.9802 -6.9802 -3.7696 -3.7696 -2.7668 -2.7668 3.0363 3.0363 3.4228 3.4228 3.7874 3.7874 4.1586 4.1586 4.1722 4.1722 4.3229 4.3229 4.4418 4.4418 4.7240 4.7240 5.4665 5.4665 5.9071 5.9071 7.0192 7.0192 7.2009 7.2009 7.9243 7.9243 k = 0.1176 0.0253 0.0151 ( 2741 PWs) bands (ev): -8.5521 -8.5521 -7.8509 -7.8509 -7.0052 -7.0052 -3.7327 -3.7327 -2.7999 -2.7999 3.0671 3.0671 3.3944 3.3944 3.8024 3.8024 4.1367 4.1367 4.1780 4.1780 4.3109 4.3109 4.4526 4.4526 4.7323 4.7323 5.4722 5.4722 5.8944 5.8944 7.0364 7.0364 7.1806 7.1806 7.9077 7.9077 k = 0.0882 0.0190 0.0113 ( 2747 PWs) bands (ev): -8.5583 -8.5583 -7.8298 -7.8298 -7.0263 -7.0263 -3.7009 -3.7009 -2.8287 -2.8287 3.0965 3.0965 3.3671 3.3671 3.8165 3.8165 4.1163 4.1163 4.1835 4.1835 4.3006 4.3006 4.4623 4.4623 4.7388 4.7388 5.4760 5.4760 5.8850 5.8850 7.0519 7.0519 7.1623 7.1623 7.8945 7.8945 k = 0.0588 0.0127 0.0075 ( 2750 PWs) bands (ev): -8.5628 -8.5628 -7.8137 -7.8137 -7.0425 -7.0425 -3.6761 -3.6761 -2.8514 -2.8514 3.1226 3.1226 3.3427 3.3427 3.8284 3.8284 4.0995 4.0995 4.1882 4.1882 4.2925 4.2925 4.4697 4.4697 4.7436 4.7436 5.4783 5.4783 5.8786 5.8786 7.0657 7.0657 7.1465 7.1465 7.8849 7.8849 k = 0.0294 0.0063 0.0038 ( 2756 PWs) bands (ev): -8.5654 -8.5654 -7.8037 -7.8037 -7.0527 -7.0527 -3.6602 -3.6602 -2.8660 -2.8660 3.1418 3.1418 3.3245 3.3245 3.8365 3.8365 4.0883 4.0883 4.1914 4.1914 4.2872 4.2872 4.4745 4.4745 4.7464 4.7464 5.4794 5.4794 5.8749 5.8749 7.0764 7.0764 7.1344 7.1344 7.8791 7.8791 k = 0.0000 0.0000 0.0000 ( 2755 PWs) bands (ev): -8.5663 -8.5663 -7.8002 -7.8002 -7.0562 -7.0562 -3.6547 -3.6547 -2.8710 -2.8710 3.1492 3.1492 3.3175 3.3175 3.8394 3.8394 4.0843 4.0843 4.1926 4.1926 4.2853 4.2853 4.4761 4.4761 4.7474 4.7474 5.4798 5.4798 5.8736 5.8736 7.0809 7.0809 7.1294 7.1294 7.8771 7.8771 k = 0.0000 0.0000 0.0000 ( 2755 PWs) bands (ev): -8.5663 -8.5663 -7.8002 -7.8002 -7.0562 -7.0562 -3.6547 -3.6547 -2.8710 -2.8710 3.1492 3.1492 3.3175 3.3175 3.8394 3.8394 4.0843 4.0843 4.1926 4.1926 4.2853 4.2853 4.4761 4.4761 4.7474 4.7474 5.4798 5.4798 5.8736 5.8736 7.0809 7.0809 7.1294 7.1294 7.8771 7.8771 k = 0.0065-0.0144-0.0266 ( 2757 PWs) bands (ev): -8.5652 -8.5652 -7.7992 -7.7992 -7.0556 -7.0556 -3.6552 -3.6552 -2.8723 -2.8723 3.1410 3.1410 3.3098 3.3098 3.8373 3.8373 4.0713 4.0713 4.2096 4.2096 4.2930 4.2930 4.4686 4.4686 4.7339 4.7339 5.4883 5.4883 5.8749 5.8749 7.0680 7.0680 7.1489 7.1489 7.8844 7.8844 k = 0.0130-0.0289-0.0532 ( 2759 PWs) bands (ev): -8.5618 -8.5618 -7.7963 -7.7963 -7.0538 -7.0538 -3.6569 -3.6569 -2.8763 -2.8763 3.1175 3.1175 3.2874 3.2874 3.8307 3.8307 4.0449 4.0449 4.2460 4.2460 4.3152 4.3152 4.4467 4.4467 4.6989 4.6989 5.5070 5.5070 5.8818 5.8818 7.0475 7.0475 7.1889 7.1889 7.9057 7.9057 k = 0.0195-0.0433-0.0798 ( 2761 PWs) bands (ev): -8.5561 -8.5561 -7.7913 -7.7913 -7.0507 -7.0507 -3.6597 -3.6597 -2.8829 -2.8829 3.0806 3.0806 3.2519 3.2519 3.8186 3.8186 4.0162 4.0162 4.2825 4.2825 4.3468 4.3468 4.4187 4.4187 4.6540 4.6540 5.5204 5.5204 5.9029 5.9029 7.0278 7.0278 7.2397 7.2397 7.9395 7.9395 k = 0.0260-0.0577-0.1064 ( 2751 PWs) bands (ev): -8.5482 -8.5482 -7.7843 -7.7843 -7.0464 -7.0464 -3.6636 -3.6636 -2.8921 -2.8921 3.0331 3.0331 3.2056 3.2056 3.7994 3.7994 3.9875 3.9875 4.2845 4.2845 4.3697 4.3697 4.4301 4.4301 4.6087 4.6087 5.5169 5.5169 5.9438 5.9438 7.0089 7.0089 7.2998 7.2998 7.9838 7.9838 k = 0.0326-0.0722-0.1330 ( 2747 PWs) bands (ev): -8.5380 -8.5380 -7.7753 -7.7753 -7.0409 -7.0409 -3.6687 -3.6687 -2.9040 -2.9040 2.9776 2.9776 3.1510 3.1510 3.7706 3.7706 3.9581 3.9581 4.2308 4.2308 4.3984 4.3984 4.4847 4.4847 4.5698 4.5698 5.4959 5.4959 6.0019 6.0019 6.9899 6.9899 7.3681 7.3681 8.0356 8.0356 k = 0.0391-0.0866-0.1596 ( 2751 PWs) bands (ev): -8.5256 -8.5256 -7.7644 -7.7644 -7.0343 -7.0343 -3.6750 -3.6750 -2.9186 -2.9186 2.9165 2.9165 3.0905 3.0905 3.7289 3.7289 3.9272 3.9272 4.1613 4.1613 4.4147 4.4147 4.5404 4.5404 4.5611 4.5611 5.4639 5.4639 6.0699 6.0699 6.9704 6.9704 7.4437 7.4437 8.0920 8.0920 k = 0.0456-0.1010-0.1862 ( 2751 PWs) bands (ev): -8.5109 -8.5109 -7.7515 -7.7515 -7.0265 -7.0265 -3.6826 -3.6826 -2.9359 -2.9359 2.8514 2.8514 3.0260 3.0260 3.6709 3.6709 3.8937 3.8937 4.0950 4.0950 4.3919 4.3919 4.5625 4.5625 4.6278 4.6278 5.4275 5.4275 6.1411 6.1411 6.9496 6.9496 7.5251 7.5251 8.1499 8.1499 k = 0.0521-0.1155-0.2128 ( 2755 PWs) bands (ev): -8.4940 -8.4940 -7.7368 -7.7368 -7.0176 -7.0176 -3.6914 -3.6914 -2.9560 -2.9560 2.7837 2.7837 2.9594 2.9594 3.5952 3.5952 3.8574 3.8574 4.0383 4.0383 4.3409 4.3409 4.6011 4.6011 4.7029 4.7029 5.3912 5.3912 6.2115 6.2115 6.9275 6.9275 7.6102 7.6102 8.2071 8.2071 k = 0.0586-0.1299-0.2394 ( 2753 PWs) bands (ev): -8.4749 -8.4749 -7.7201 -7.7201 -7.0076 -7.0076 -3.7017 -3.7017 -2.9787 -2.9787 2.7144 2.7144 2.8919 2.8919 3.5040 3.5040 3.8182 3.8182 3.9914 3.9914 4.2768 4.2768 4.6451 4.6451 4.7794 4.7794 5.3580 5.3580 6.2784 6.2784 6.9038 6.9038 7.6957 7.6957 8.2629 8.2629 k = 0.0651-0.1443-0.2660 ( 2747 PWs) bands (ev): -8.4536 -8.4536 -7.7016 -7.7016 -6.9965 -6.9965 -3.7133 -3.7133 -3.0042 -3.0042 2.6441 2.6441 2.8248 2.8248 3.4016 3.4016 3.7754 3.7754 3.9514 3.9514 4.2057 4.2057 4.6890 4.6890 4.8558 4.8558 5.3292 5.3292 6.3407 6.3407 6.8787 6.8787 7.7773 7.7773 8.3189 8.3189 k = 0.0716-0.1588-0.2926 ( 2745 PWs) bands (ev): -8.4302 -8.4302 -7.6812 -7.6812 -6.9845 -6.9845 -3.7264 -3.7264 -3.0325 -3.0325 2.5732 2.5732 2.7591 2.7591 3.2926 3.2926 3.7277 3.7277 3.9152 3.9152 4.1308 4.1308 4.7304 4.7304 4.9305 4.9305 5.3055 5.3055 6.3976 6.3976 6.8530 6.8530 7.8493 7.8493 8.3791 8.3791 k = 0.0781-0.1732-0.3193 ( 2755 PWs) bands (ev): -8.4046 -8.4046 -7.6591 -7.6591 -6.9715 -6.9715 -3.7410 -3.7410 -3.0635 -3.0635 2.5019 2.5019 2.6953 2.6953 3.1806 3.1806 3.6737 3.6737 3.8806 3.8806 4.0552 4.0552 4.7681 4.7681 5.0022 5.0022 5.2871 5.2871 6.4484 6.4484 6.8277 6.8277 7.9063 7.9063 8.4483 8.4483 k = 0.0846-0.1876-0.3459 ( 2755 PWs) bands (ev): -8.3769 -8.3769 -7.6352 -7.6352 -6.9576 -6.9576 -3.7572 -3.7572 -3.0972 -3.0972 2.4303 2.4303 2.6340 2.6340 3.0684 3.0684 3.6120 3.6120 3.8462 3.8462 3.9815 3.9815 4.8014 4.8014 5.0688 5.0688 5.2743 5.2743 6.4925 6.4925 6.8048 6.8048 7.9456 7.9456 8.5295 8.5295 k = 0.0911-0.2021-0.3725 ( 2763 PWs) bands (ev): -8.3471 -8.3471 -7.6097 -7.6097 -6.9429 -6.9429 -3.7751 -3.7751 -3.1337 -3.1337 2.3583 2.3583 2.5756 2.5756 2.9578 2.9578 3.5421 3.5421 3.8111 3.8111 3.9116 3.9116 4.8296 4.8296 5.1272 5.1272 5.2684 5.2684 6.5284 6.5284 6.7874 6.7874 7.9687 7.9687 8.6213 8.6213 k = 0.0977-0.2165-0.3991 ( 2763 PWs) bands (ev): -8.3152 -8.3152 -7.5825 -7.5825 -6.9274 -6.9274 -3.7946 -3.7946 -3.1728 -3.1728 2.2858 2.2858 2.5199 2.5199 2.8507 2.8507 3.4645 3.4645 3.7747 3.7747 3.8464 3.8464 4.8522 4.8522 5.1714 5.1714 5.2732 5.2732 6.5539 6.5539 6.7793 6.7793 7.9796 7.9796 8.7183 8.7183 k = 0.1042-0.2309-0.4257 ( 2763 PWs) bands (ev): -8.2812 -8.2812 -7.5537 -7.5537 -6.9112 -6.9112 -3.8158 -3.8158 -3.2144 -3.2144 2.2126 2.2126 2.4667 2.4667 2.7489 2.7489 3.3807 3.3807 3.7366 3.7366 3.7857 3.7857 4.8688 4.8688 5.1950 5.1950 5.2929 5.2929 6.5683 6.5683 6.7839 6.7839 7.9829 7.9829 8.8107 8.8107 k = 0.1107-0.2454-0.4523 ( 2761 PWs) bands (ev): -8.2453 -8.2453 -7.5235 -7.5235 -6.8944 -6.8944 -3.8387 -3.8387 -3.2587 -3.2587 2.1384 2.1384 2.4151 2.4151 2.6540 2.6540 3.2930 3.2930 3.6962 3.6962 3.7288 3.7288 4.8789 4.8789 5.2033 5.2033 5.3203 5.3203 6.5744 6.5744 6.8006 6.8006 7.9825 7.9825 8.8844 8.8844 k = 0.1172-0.2598-0.4789 ( 2759 PWs) bands (ev): -8.2074 -8.2074 -7.4917 -7.4917 -6.8770 -6.8770 -3.8634 -3.8634 -3.3053 -3.3053 2.0628 2.0628 2.3636 2.3636 2.5682 2.5682 3.2038 3.2038 3.6528 3.6528 3.6753 3.6753 4.8823 4.8823 5.2055 5.2055 5.3439 5.3439 6.5778 6.5778 6.8262 6.8262 7.9812 7.9812 8.9355 8.9355 k = 0.1237-0.2742-0.5055 ( 2759 PWs) bands (ev): -8.1676 -8.1676 -7.4587 -7.4587 -6.8592 -6.8592 -3.8898 -3.8898 -3.3543 -3.3543 1.9857 1.9857 2.3102 2.3102 2.4937 2.4937 3.1153 3.1153 3.6055 3.6055 3.6252 3.6252 4.8787 4.8787 5.2060 5.2060 5.3579 5.3579 6.5842 6.5842 6.8570 6.8570 7.9812 7.9812 8.9753 8.9753 k = 0.1302-0.2887-0.5321 ( 2761 PWs) bands (ev): -8.1260 -8.1260 -7.4243 -7.4243 -6.8409 -6.8409 -3.9179 -3.9179 -3.4054 -3.4054 1.9070 1.9070 2.2532 2.2532 2.4322 2.4322 3.0297 3.0297 3.5549 3.5549 3.5770 3.5770 4.8679 4.8679 5.2061 5.2061 5.3598 5.3598 6.5972 6.5972 6.8908 6.8908 7.9840 7.9840 9.0120 9.0120 k = 0.1367-0.3031-0.5587 ( 2763 PWs) bands (ev): -8.0825 -8.0825 -7.3888 -7.3888 -6.8224 -6.8224 -3.9477 -3.9477 -3.4587 -3.4587 1.8270 1.8270 2.1922 2.1922 2.3831 2.3831 2.9488 2.9488 3.5027 3.5027 3.5289 3.5289 4.8498 4.8498 5.2064 5.2064 5.3491 5.3491 6.6185 6.6185 6.9266 6.9266 7.9905 7.9905 9.0485 9.0485 k = 0.1432-0.3175-0.5853 ( 2765 PWs) bands (ev): -8.0373 -8.0373 -7.3523 -7.3523 -6.8036 -6.8036 -3.9792 -3.9792 -3.5138 -3.5138 1.7462 1.7462 2.1281 2.1281 2.3443 2.3443 2.8744 2.8744 3.4498 3.4498 3.4798 3.4798 4.8246 4.8246 5.2070 5.2070 5.3265 5.3265 6.6482 6.6482 6.9638 6.9638 8.0016 8.0016 9.0861 9.0861 k = 0.1497-0.3320-0.6119 ( 2771 PWs) bands (ev): -7.9904 -7.9904 -7.3147 -7.3147 -6.7847 -6.7847 -4.0123 -4.0123 -3.5707 -3.5707 1.6652 1.6652 2.0623 2.0623 2.3131 2.3131 2.8081 2.8081 3.3965 3.3965 3.4293 3.4293 4.7925 4.7925 5.2079 5.2079 5.2931 5.2931 6.6855 6.6855 7.0021 7.0021 8.0177 8.0177 9.1249 9.1249 k = 0.1563-0.3464-0.6385 ( 2781 PWs) bands (ev): -7.9419 -7.9419 -7.2764 -7.2764 -6.7659 -6.7659 -4.0468 -4.0468 -3.6292 -3.6292 1.5849 1.5849 1.9952 1.9952 2.2875 2.2875 2.7511 2.7511 3.3432 3.3432 3.3775 3.3775 4.7539 4.7539 5.2089 5.2089 5.2506 5.2506 6.7290 6.7290 7.0417 7.0417 8.0390 8.0390 9.1652 9.1652 k = 0.1628-0.3608-0.6651 ( 2783 PWs) bands (ev): -7.8918 -7.8918 -7.2373 -7.2373 -6.7471 -6.7471 -4.0826 -4.0826 -3.6891 -3.6891 1.5059 1.5059 1.9270 1.9270 2.2662 2.2662 2.7041 2.7041 3.2900 3.2900 3.3246 3.3246 4.7092 4.7092 5.2002 5.2002 5.2106 5.2106 6.7771 6.7771 7.0827 7.0827 8.0655 8.0655 9.2069 9.2069 k = 0.1693-0.3753-0.6917 ( 2783 PWs) bands (ev): -7.8403 -7.8403 -7.1977 -7.1977 -6.7285 -6.7285 -4.1197 -4.1197 -3.7500 -3.7500 1.4289 1.4289 1.8576 1.8576 2.2483 2.2483 2.6672 2.6672 3.2375 3.2375 3.2707 3.2707 4.6591 4.6591 5.1447 5.1447 5.2116 5.2116 6.8280 6.8280 7.1255 7.1255 8.0973 8.0973 9.2497 9.2497 k = 0.1758-0.3897-0.7183 ( 2785 PWs) bands (ev): -7.7874 -7.7874 -7.1577 -7.1577 -6.7102 -6.7102 -4.1578 -4.1578 -3.8120 -3.8120 1.3544 1.3544 1.7873 1.7873 2.2333 2.2333 2.6400 2.6400 3.1859 3.1859 3.2164 3.2164 4.6043 4.6043 5.0843 5.0843 5.2127 5.2127 6.8800 6.8800 7.1704 7.1704 8.1343 8.1343 9.2937 9.2937 k = 0.1823-0.4041-0.7449 ( 2791 PWs) bands (ev): -7.7332 -7.7332 -7.1174 -7.1174 -6.6922 -6.6922 -4.1969 -4.1969 -3.8746 -3.8746 1.2828 1.2828 1.7164 1.7164 2.2207 2.2207 2.6215 2.6215 3.1357 3.1357 3.1622 3.1622 4.5455 4.5455 5.0204 5.0204 5.2137 5.2137 6.9315 6.9315 7.2179 7.2179 8.1762 8.1762 9.3385 9.3385 k = 0.1888-0.4186-0.7715 ( 2791 PWs) bands (ev): -7.6779 -7.6779 -7.0771 -7.0771 -6.6748 -6.6748 -4.2366 -4.2366 -3.9377 -3.9377 1.2147 1.2147 1.6456 1.6456 2.2100 2.2100 2.6102 2.6102 3.0869 3.0869 3.1095 3.1095 4.4833 4.4833 4.9541 4.9541 5.2143 5.2143 6.9812 6.9812 7.2684 7.2684 8.2228 8.2228 9.3839 9.3839 k = 0.1953-0.4330-0.7981 ( 2791 PWs) bands (ev): -7.6215 -7.6215 -7.0369 -7.0369 -6.6580 -6.6580 -4.2769 -4.2769 -4.0011 -4.0011 1.1502 1.1502 1.5757 1.5757 2.2005 2.2005 2.6043 2.6043 3.0387 3.0387 3.0609 3.0609 4.4184 4.4184 4.8861 4.8861 5.2146 5.2146 7.0278 7.0278 7.3222 7.3222 8.2738 8.2738 9.4297 9.4297 k = 0.2018-0.4474-0.8247 ( 2789 PWs) bands (ev): -7.5643 -7.5643 -6.9971 -6.9971 -6.6418 -6.6418 -4.3174 -4.3174 -4.0645 -4.0645 1.0896 1.0896 1.5073 1.5073 2.1912 2.1912 2.6017 2.6017 2.9904 2.9904 3.0196 3.0196 4.3515 4.3515 4.8174 4.8174 5.2144 5.2144 7.0706 7.0706 7.3792 7.3792 8.3289 8.3289 9.4753 9.4753 k = 0.2083-0.4619-0.8513 ( 2793 PWs) bands (ev): -7.5063 -7.5063 -6.9578 -6.9578 -6.6264 -6.6264 -4.3580 -4.3580 -4.1277 -4.1277 1.0329 1.0329 1.4411 1.4411 2.1811 2.1811 2.5995 2.5995 2.9437 2.9437 2.9869 2.9869 4.2832 4.2832 4.7484 4.7484 5.2137 5.2137 7.1092 7.1092 7.4391 7.4391 8.3877 8.3877 9.5198 9.5198 k = 0.2149-0.4763-0.8779 ( 2791 PWs) bands (ev): -7.4476 -7.4476 -6.9193 -6.9193 -6.6119 -6.6119 -4.3983 -4.3983 -4.1903 -4.1903 0.9804 0.9804 1.3780 1.3780 2.1689 2.1689 2.5941 2.5941 2.9021 2.9021 2.9635 2.9635 4.2140 4.2140 4.6801 4.6801 5.2124 5.2124 7.1435 7.1435 7.5013 7.5013 8.4498 8.4498 9.5615 9.5615 k = 0.2214-0.4907-0.9045 ( 2795 PWs) bands (ev): -7.3886 -7.3886 -6.8818 -6.8818 -6.5984 -6.5984 -4.4383 -4.4383 -4.2522 -4.2522 0.9319 0.9319 1.3186 1.3186 2.1533 2.1533 2.5816 2.5816 2.8689 2.8689 2.9504 2.9504 4.1446 4.1446 4.6131 4.6131 5.2105 5.2105 7.1735 7.1735 7.5651 7.5651 8.5149 8.5149 9.5965 9.5965 k = 0.2279-0.5052-0.9312 ( 2789 PWs) bands (ev): -7.3294 -7.3294 -6.8456 -6.8456 -6.5858 -6.5858 -4.4775 -4.4775 -4.3131 -4.3131 0.8876 0.8876 1.2636 1.2636 2.1333 2.1333 2.5589 2.5589 2.8468 2.8468 2.9483 2.9483 4.0754 4.0754 4.5482 4.5482 5.2080 5.2080 7.1995 7.1995 7.6298 7.6298 8.5823 8.5823 9.6168 9.6168 k = 0.2344-0.5196-0.9578 ( 2795 PWs) bands (ev): -7.2701 -7.2701 -6.8109 -6.8109 -6.5744 -6.5744 -4.5157 -4.5157 -4.3726 -4.3726 0.8472 0.8472 1.2134 1.2134 2.1082 2.1082 2.5255 2.5255 2.8360 2.8360 2.9570 2.9570 4.0070 4.0070 4.4863 4.4863 5.2048 5.2048 7.2214 7.2214 7.6944 7.6944 8.6517 8.6517 9.6149 9.6149 k = 0.2409-0.5340-0.9844 ( 2793 PWs) bands (ev): -7.2112 -7.2112 -6.7780 -6.7780 -6.5641 -6.5641 -4.5528 -4.5528 -4.4304 -4.4304 0.8108 0.8108 1.1688 1.1688 2.0780 2.0780 2.4836 2.4836 2.8345 2.8345 2.9755 2.9755 3.9400 3.9400 4.4281 4.4281 5.2010 5.2010 7.2394 7.2394 7.7583 7.7583 8.7223 8.7223 9.5934 9.5934 k = 0.2474-0.5485-1.0110 ( 2789 PWs) bands (ev): -7.1527 -7.1527 -6.7472 -6.7472 -6.5549 -6.5549 -4.5883 -4.5883 -4.4863 -4.4863 0.7781 0.7781 1.1301 1.1301 2.0429 2.0429 2.4359 2.4359 2.8395 2.8395 3.0021 3.0021 3.8749 3.8749 4.3749 4.3749 5.1966 5.1966 7.2537 7.2537 7.8206 7.8206 8.7931 8.7931 9.5603 9.5603 k = 0.2539-0.5629-1.0376 ( 2791 PWs) bands (ev): -7.0951 -7.0951 -6.7186 -6.7186 -6.5470 -6.5470 -4.6221 -4.6221 -4.5400 -4.5400 0.7492 0.7492 1.0978 1.0978 2.0036 2.0036 2.3849 2.3849 2.8479 2.8479 3.0351 3.0351 3.8125 3.8125 4.3278 4.3278 5.1915 5.1915 7.2641 7.2641 7.8806 7.8806 8.8629 8.8629 9.5212 9.5212 k = 0.2604-0.5773-1.0642 ( 2791 PWs) bands (ev): -7.0386 -7.0386 -6.6926 -6.6926 -6.5403 -6.5403 -4.6539 -4.6539 -4.5911 -4.5911 0.7238 0.7238 1.0724 1.0724 1.9609 1.9609 2.3321 2.3321 2.8572 2.8572 3.0729 3.0729 3.7538 3.7538 4.2879 4.2879 5.1859 5.1859 7.2708 7.2708 7.9374 7.9374 8.9295 8.9295 9.4802 9.4802 k = 0.2669-0.5918-1.0908 ( 2791 PWs) bands (ev): -6.9837 -6.9837 -6.6694 -6.6694 -6.5349 -6.5349 -4.6836 -4.6836 -4.6392 -4.6392 0.7020 0.7020 1.0539 1.0539 1.9157 1.9157 2.2787 2.2787 2.8646 2.8646 3.1135 3.1135 3.7002 3.7002 4.2566 4.2566 5.1798 5.1798 7.2737 7.2737 7.9903 7.9903 8.9891 8.9891 9.4419 9.4419 k = 0.2734-0.6062-1.1174 ( 2789 PWs) bands (ev): -6.9307 -6.9307 -6.6491 -6.6491 -6.5307 -6.5307 -4.7110 -4.7110 -4.6839 -4.6839 0.6837 0.6837 1.0426 1.0426 1.8687 1.8687 2.2254 2.2254 2.8681 2.8681 3.1542 3.1542 3.6541 3.6541 4.2351 4.2351 5.1732 5.1732 7.2728 7.2728 8.0382 8.0382 9.0345 9.0345 9.4137 9.4137 k = 0.2800-0.6206-1.1440 ( 2785 PWs) bands (ev): -6.8800 -6.8800 -6.6320 -6.6320 -6.5277 -6.5277 -4.7360 -4.7360 -4.7248 -4.7248 0.6692 0.6692 1.0383 1.0383 1.8207 1.8207 2.1728 2.1728 2.8659 2.8659 3.1909 3.1909 3.6193 3.6193 4.2242 4.2242 5.1664 5.1664 7.2682 7.2682 8.0803 8.0803 9.0555 9.0555 9.4062 9.4062 k = 0.2865-0.6351-1.1706 ( 2783 PWs) bands (ev): -6.8322 -6.8322 -6.6179 -6.6179 -6.5259 -6.5259 -4.7624 -4.7624 -4.7576 -4.7576 0.6586 0.6586 1.0410 1.0410 1.7722 1.7722 2.1213 2.1213 2.8570 2.8570 3.2170 3.2170 3.6018 3.6018 4.2246 4.2246 5.1593 5.1593 7.2598 7.2598 8.1156 8.1156 9.0452 9.0452 9.4259 9.4259 k = 0.2930-0.6495-1.1972 ( 2781 PWs) bands (ev): -6.7877 -6.7877 -6.6072 -6.6072 -6.5252 -6.5252 -4.7944 -4.7944 -4.7777 -4.7777 0.6520 0.6520 1.0502 1.0502 1.7240 1.7240 2.0713 2.0713 2.8411 2.8411 3.2258 3.2258 3.6077 3.6077 4.2362 4.2362 5.1522 5.1522 7.2478 7.2478 8.1431 8.1431 9.0089 9.0089 9.4675 9.4675 k = 0.2995-0.6639-1.2238 ( 2777 PWs) bands (ev): -6.7471 -6.7471 -6.5995 -6.5995 -6.5255 -6.5255 -4.8218 -4.8218 -4.7949 -4.7949 0.6496 0.6496 1.0657 1.0657 1.6766 1.6766 2.0231 2.0231 2.8185 2.8185 3.2155 3.2155 3.6384 3.6384 4.2586 4.2586 5.1452 5.1452 7.2320 7.2320 8.1619 8.1619 8.9567 8.9567 9.5208 9.5208 k = 0.3060-0.6784-1.2504 ( 2789 PWs) bands (ev): -6.7109 -6.7109 -6.5949 -6.5949 -6.5268 -6.5268 -4.8440 -4.8440 -4.8097 -4.8097 0.6516 0.6516 1.0869 1.0869 1.6306 1.6306 1.9769 1.9769 2.7900 2.7900 3.1902 3.1902 3.6888 3.6888 4.2908 4.2908 5.1385 5.1385 7.2127 7.2127 8.1709 8.1709 8.8959 8.8959 9.5781 9.5781 k = 0.3125-0.6928-1.2770 ( 2783 PWs) bands (ev): -6.6798 -6.6798 -6.5930 -6.5930 -6.5287 -6.5287 -4.8606 -4.8606 -4.8219 -4.8219 0.6580 0.6580 1.1130 1.1130 1.5869 1.5869 1.9331 1.9331 2.7566 2.7566 3.1559 3.1559 3.7525 3.7525 4.3316 4.3316 5.1324 5.1324 7.1898 7.1898 8.1693 8.1693 8.8307 8.8307 9.6347 9.6347 k = 0.3190-0.7072-1.3036 ( 2777 PWs) bands (ev): -6.6547 -6.6547 -6.5932 -6.5932 -6.5312 -6.5312 -4.8715 -4.8715 -4.8320 -4.8320 0.6689 0.6689 1.1429 1.1429 1.5465 1.5465 1.8919 1.8919 2.7194 2.7194 3.1167 3.1167 3.8246 3.8246 4.3797 4.3797 5.1272 5.1272 7.1634 7.1634 8.1565 8.1565 8.7640 8.7640 9.6876 9.6876 k = 0.3255-0.7217-1.3302 ( 2777 PWs) bands (ev): -6.6371 -6.6371 -6.5945 -6.5945 -6.5337 -6.5337 -4.8766 -4.8766 -4.8400 -4.8400 0.6840 0.6840 1.1748 1.1748 1.5111 1.5111 1.8538 1.8538 2.6796 2.6796 3.0753 3.0753 3.9017 3.9017 4.4337 4.4337 5.1233 5.1233 7.1337 7.1337 8.1320 8.1320 8.6977 8.6977 9.7344 9.7344 k = 0.3320-0.7361-1.3568 ( 2781 PWs) bands (ev): -6.6291 -6.6291 -6.5948 -6.5948 -6.5359 -6.5359 -4.8759 -4.8759 -4.8462 -4.8462 0.7030 0.7030 1.2059 1.2059 1.4836 1.4836 1.8191 1.8191 2.6382 2.6382 3.0331 3.0331 3.9814 3.9814 4.4921 4.4921 5.1211 5.1211 7.1007 7.1007 8.0958 8.0958 8.6334 8.6334 9.7732 9.7732 k = 0.3386-0.7505-1.3834 ( 2783 PWs) bands (ev): -6.6308 -6.6308 -6.5939 -6.5939 -6.5374 -6.5374 -4.8696 -4.8696 -4.8508 -4.8508 0.7253 0.7253 1.2313 1.2313 1.4685 1.4685 1.7887 1.7887 2.5961 2.5961 2.9913 2.9913 4.0620 4.0620 4.5537 4.5537 5.1211 5.1211 7.0647 7.0647 8.0483 8.0483 8.5718 8.5718 9.8032 9.8032 k = 0.6614-0.6430-1.3194 ( 2783 PWs) bands (ev): -6.6308 -6.6308 -6.5939 -6.5939 -6.5374 -6.5374 -4.8696 -4.8696 -4.8508 -4.8508 0.7253 0.7253 1.2313 1.2313 1.4685 1.4685 1.7887 1.7887 2.5961 2.5961 2.9913 2.9913 4.0620 4.0620 4.5537 4.5537 5.1211 5.1211 7.0647 7.0647 8.0483 8.0483 8.5718 8.5718 9.8032 9.8032 k = 0.6550-0.6130-1.3194 ( 2783 PWs) bands (ev): -6.6388 -6.6388 -6.5944 -6.5944 -6.5385 -6.5385 -4.8588 -4.8588 -4.8533 -4.8533 0.7497 0.7497 1.2459 1.2459 1.4704 1.4704 1.7638 1.7638 2.5544 2.5544 2.9507 2.9507 4.1409 4.1409 4.6166 4.6166 5.1241 5.1241 7.0262 7.0262 7.9913 7.9913 8.5142 8.5142 9.8243 9.8243 k = 0.6485-0.5829-1.3194 ( 2783 PWs) bands (ev): -6.6501 -6.6501 -6.5976 -6.5976 -6.5401 -6.5401 -4.8568 -4.8568 -4.8410 -4.8410 0.7752 0.7752 1.2491 1.2491 1.4890 1.4890 1.7462 1.7462 2.5137 2.5137 2.9114 2.9114 4.2171 4.2171 4.6800 4.6800 5.1308 5.1308 6.9853 6.9853 7.9262 7.9262 8.4598 8.4598 9.8371 9.8371 k = 0.6421-0.5529-1.3194 ( 2785 PWs) bands (ev): -6.6637 -6.6637 -6.6030 -6.6030 -6.5431 -6.5431 -4.8580 -4.8580 -4.8204 -4.8204 0.7997 0.7997 1.2463 1.2463 1.5164 1.5164 1.7395 1.7395 2.4747 2.4747 2.8740 2.8740 4.2887 4.2887 4.7428 4.7428 5.1418 5.1418 6.9422 6.9422 7.8550 7.8550 8.4086 8.4086 9.8422 9.8422 k = 0.6356-0.5229-1.3194 ( 2785 PWs) bands (ev): -6.6787 -6.6787 -6.6099 -6.6099 -6.5481 -6.5481 -4.8586 -4.8586 -4.7959 -4.7959 0.8208 0.8208 1.2446 1.2446 1.5422 1.5422 1.7488 1.7488 2.4382 2.4382 2.8387 2.8387 4.3540 4.3540 4.8035 4.8035 5.1579 5.1579 6.8976 6.8976 7.7803 7.7803 8.3603 8.3603 9.8396 9.8396 k = 0.6292-0.4929-1.3194 ( 2779 PWs) bands (ev): -6.6948 -6.6948 -6.6179 -6.6179 -6.5550 -6.5550 -4.8588 -4.8588 -4.7682 -4.7682 0.8358 0.8358 1.2490 1.2490 1.5595 1.5595 1.7774 1.7774 2.4056 2.4056 2.8058 2.8058 4.4112 4.4112 4.8608 4.8608 5.1791 5.1791 6.8522 6.8522 7.7045 7.7045 8.3145 8.3145 9.8294 9.8294 k = 0.6227-0.4629-1.3194 ( 2775 PWs) bands (ev): -6.7117 -6.7117 -6.6266 -6.6266 -6.5639 -6.5639 -4.8586 -4.8586 -4.7379 -4.7379 0.8430 0.8430 1.2617 1.2617 1.5698 1.5698 1.8214 1.8214 2.3783 2.3783 2.7757 2.7757 4.4593 4.4593 4.9132 4.9132 5.2051 5.2051 6.8070 6.8070 7.6302 7.6302 8.2711 8.2711 9.8111 9.8111 k = 0.6162-0.4328-1.3194 ( 2777 PWs) bands (ev): -6.7289 -6.7289 -6.6356 -6.6356 -6.5745 -6.5745 -4.8582 -4.8582 -4.7058 -4.7058 0.8419 0.8419 1.2820 1.2820 1.5791 1.5791 1.8731 1.8731 2.3588 2.3588 2.7489 2.7489 4.4976 4.4976 4.9591 4.9591 5.2342 5.2342 6.7634 6.7634 7.5600 7.5600 8.2303 8.2303 9.7844 9.7844 k = 0.6098-0.4028-1.3194 ( 2779 PWs) bands (ev): -6.7464 -6.7464 -6.6450 -6.6450 -6.5863 -6.5863 -4.8578 -4.8578 -4.6724 -4.6724 0.8339 0.8339 1.3060 1.3060 1.5935 1.5935 1.9249 1.9249 2.3504 2.3504 2.7259 2.7259 4.5263 4.5263 4.9969 4.9969 5.2636 5.2636 6.7230 6.7230 7.4965 7.4965 8.1919 8.1919 9.7491 9.7491 k = 0.6033-0.3728-1.3194 ( 2777 PWs) bands (ev): -6.7639 -6.7639 -6.6543 -6.6543 -6.5991 -6.5991 -4.8574 -4.8574 -4.6381 -4.6381 0.8206 0.8206 1.3288 1.3288 1.6174 1.6174 1.9701 1.9701 2.3572 2.3572 2.7077 2.7077 4.5462 4.5462 5.0250 5.0250 5.2896 5.2896 6.6880 6.6880 7.4421 7.4421 8.1563 8.1563 9.7051 9.7051 k = 0.5969-0.3428-1.3194 ( 2771 PWs) bands (ev): -6.7811 -6.7811 -6.6637 -6.6637 -6.6126 -6.6126 -4.8569 -4.8569 -4.6037 -4.6037 0.8040 0.8040 1.3466 1.3466 1.6523 1.6523 2.0048 2.0048 2.3812 2.3812 2.6963 2.6963 4.5582 4.5582 5.0420 5.0420 5.3079 5.3079 6.6607 6.6607 7.3992 7.3992 8.1235 8.1235 9.6527 9.6527 k = 0.5904-0.3128-1.3194 ( 2775 PWs) bands (ev): -6.7979 -6.7979 -6.6729 -6.6729 -6.6264 -6.6264 -4.8566 -4.8566 -4.5696 -4.5696 0.7855 0.7855 1.3582 1.3582 1.6957 1.6957 2.0305 2.0305 2.4190 2.4190 2.6951 2.6951 4.5633 4.5633 5.0467 5.0467 5.3147 5.3147 6.6433 6.6433 7.3698 7.3698 8.0937 8.0937 9.5926 9.5926 k = 0.5840-0.2827-1.3194 ( 2779 PWs) bands (ev): -6.8142 -6.8142 -6.6818 -6.6818 -6.6402 -6.6402 -4.8564 -4.8564 -4.5361 -4.5361 0.7662 0.7662 1.3646 1.3646 1.7411 1.7411 2.0549 2.0549 2.4603 2.4603 2.7107 2.7107 4.5621 4.5621 5.0382 5.0382 5.3070 5.3070 6.6370 6.6370 7.3553 7.3553 8.0671 8.0671 9.5261 9.5261 k = 0.5775-0.2527-1.3194 ( 2781 PWs) bands (ev): -6.8298 -6.8298 -6.6904 -6.6904 -6.6539 -6.6539 -4.8563 -4.8563 -4.5038 -4.5038 0.7469 0.7469 1.3675 1.3675 1.7800 1.7800 2.0881 2.0881 2.4930 2.4930 2.7505 2.7505 4.5549 4.5549 5.0164 5.0164 5.2839 5.2839 6.6416 6.6416 7.3566 7.3566 8.0439 8.0439 9.4546 9.4546 k = 0.5710-0.2227-1.3194 ( 2781 PWs) bands (ev): -6.8445 -6.8445 -6.6986 -6.6986 -6.6671 -6.6671 -4.8563 -4.8563 -4.4728 -4.4728 0.7281 0.7281 1.3682 1.3682 1.8056 1.8056 2.1375 2.1375 2.5126 2.5126 2.8154 2.8154 4.5416 4.5416 4.9817 4.9817 5.2465 5.2465 6.6558 6.6558 7.3737 7.3737 8.0242 8.0242 9.3800 9.3800 k = 0.5646-0.1927-1.3194 ( 2779 PWs) bands (ev): -6.8583 -6.8583 -6.7063 -6.7063 -6.6798 -6.6798 -4.8564 -4.8564 -4.4436 -4.4436 0.7101 0.7101 1.3679 1.3679 1.8172 1.8172 2.2032 2.2032 2.5240 2.5240 2.8989 2.8989 4.5214 4.5214 4.9350 4.9350 5.1976 5.1976 6.6767 6.6767 7.4058 7.4058 8.0085 8.0085 9.3039 9.3039 k = 0.5581-0.1626-1.3194 ( 2785 PWs) bands (ev): -6.8710 -6.8710 -6.7135 -6.7135 -6.6916 -6.6916 -4.8566 -4.8566 -4.4165 -4.4165 0.6934 0.6934 1.3669 1.3669 1.8187 1.8187 2.2789 2.2789 2.5344 2.5344 2.9940 2.9940 4.4930 4.4930 4.8779 4.8779 5.1412 5.1412 6.7016 6.7016 7.4510 7.4510 7.9971 7.9971 9.2277 9.2277 k = 0.5517-0.1326-1.3194 ( 2783 PWs) bands (ev): -6.8827 -6.8827 -6.7201 -6.7201 -6.7026 -6.7026 -4.8568 -4.8568 -4.3916 -4.3916 0.6780 0.6780 1.3658 1.3658 1.8144 1.8144 2.3540 2.3540 2.5528 2.5528 3.0963 3.0963 4.4550 4.4550 4.8120 4.8120 5.0820 5.0820 6.7278 6.7278 7.5065 7.5065 7.9910 7.9910 9.1520 9.1520 k = 0.5452-0.1026-1.3194 ( 2781 PWs) bands (ev): -6.8931 -6.8931 -6.7260 -6.7260 -6.7125 -6.7125 -4.8571 -4.8571 -4.3691 -4.3691 0.6642 0.6642 1.3646 1.3646 1.8073 1.8073 2.4125 2.4125 2.5927 2.5927 3.2029 3.2029 4.4061 4.4061 4.7389 4.7389 5.0247 5.0247 6.7533 6.7533 7.5682 7.5682 7.9918 7.9918 9.0773 9.0773 k = 0.5387-0.0726-1.3194 ( 2779 PWs) bands (ev): -6.9022 -6.9022 -6.7313 -6.7313 -6.7212 -6.7212 -4.8574 -4.8574 -4.3494 -4.3494 0.6520 0.6520 1.3636 1.3636 1.7992 1.7992 2.4444 2.4444 2.6617 2.6617 3.3122 3.3122 4.3461 4.3461 4.6593 4.6593 4.9736 4.9736 6.7766 6.7766 7.6304 7.6304 8.0025 8.0025 9.0032 9.0032 k = 0.5323-0.0426-1.3194 ( 2774 PWs) bands (ev): -6.9100 -6.9100 -6.7358 -6.7358 -6.7287 -6.7287 -4.8577 -4.8577 -4.3324 -4.3324 0.6415 0.6415 1.3627 1.3627 1.7912 1.7912 2.4585 2.4585 2.7484 2.7484 3.4224 3.4224 4.2771 4.2771 4.5739 4.5739 4.9312 4.9312 6.7969 6.7969 7.6860 7.6860 8.0270 8.0270 8.9292 8.9292 k = 0.5258-0.0125-1.3194 ( 2776 PWs) bands (ev): -6.9165 -6.9165 -6.7397 -6.7397 -6.7349 -6.7349 -4.8580 -4.8580 -4.3183 -4.3183 0.6329 0.6329 1.3619 1.3619 1.7841 1.7841 2.4649 2.4649 2.8391 2.8391 3.5319 3.5319 4.2037 4.2037 4.4836 4.4836 4.8985 4.8985 6.8137 6.8137 7.7288 7.7288 8.0683 8.0683 8.8553 8.8553 k = 0.5194 0.0175-1.3194 ( 2776 PWs) bands (ev): -6.9216 -6.9216 -6.7429 -6.7429 -6.7395 -6.7395 -4.8582 -4.8582 -4.3072 -4.3072 0.6261 0.6261 1.3614 1.3614 1.7781 1.7781 2.4680 2.4680 2.9249 2.9249 3.6381 3.6381 4.1327 4.1327 4.3904 4.3904 4.8747 4.8747 6.8269 6.8269 7.7569 7.7569 8.1244 8.1244 8.7824 8.7824 k = 0.5129 0.0475-1.3194 ( 2784 PWs) bands (ev): -6.9252 -6.9252 -6.7454 -6.7454 -6.7426 -6.7426 -4.8585 -4.8585 -4.2994 -4.2994 0.6213 0.6213 1.3610 1.3610 1.7737 1.7737 2.4696 2.4696 2.9972 2.9972 3.7352 3.7352 4.0744 4.0744 4.2980 4.2980 4.8589 4.8589 6.8362 6.8362 7.7729 7.7729 8.1861 8.1861 8.7143 8.7143 k = 0.5065 0.0775-1.3194 ( 2784 PWs) bands (ev): -6.9274 -6.9274 -6.7471 -6.7471 -6.7443 -6.7443 -4.8586 -4.8586 -4.2946 -4.2946 0.6184 0.6184 1.3608 1.3608 1.7710 1.7710 2.4704 2.4704 3.0469 3.0469 3.8097 3.8097 4.0424 4.0424 4.2166 4.2166 4.8498 4.8498 6.8418 6.8418 7.7808 7.7808 8.2385 8.2385 8.6605 8.6605 k = 0.5000 0.1076-1.3194 ( 2790 PWs) bands (ev): -6.9281 -6.9281 -6.7478 -6.7478 -6.7449 -6.7449 -4.8587 -4.8587 -4.2930 -4.2930 0.6174 0.6174 1.3607 1.3607 1.7701 1.7701 2.4707 2.4707 3.0648 3.0648 3.8383 3.8383 4.0387 4.0387 4.1774 4.1774 4.8469 4.8469 6.8437 6.8437 7.7831 7.7831 8.2603 8.2603 8.6385 8.6385 k = 0.5000 0.1076-1.3194 ( 2790 PWs) bands (ev): -6.9281 -6.9281 -6.7478 -6.7478 -6.7449 -6.7449 -4.8587 -4.8587 -4.2930 -4.2930 0.6174 0.6174 1.3607 1.3607 1.7701 1.7701 2.4707 2.4707 3.0648 3.0648 3.8383 3.8383 4.0387 4.0387 4.1774 4.1774 4.8469 4.8469 6.8437 6.8437 7.7831 7.7831 8.2603 8.2603 8.6385 8.6385 k = 0.5269 0.1133-1.3087 ( 2785 PWs) bands (ev): -6.9282 -6.9282 -6.7478 -6.7478 -6.7451 -6.7451 -4.8574 -4.8574 -4.2938 -4.2938 0.6148 0.6148 1.3646 1.3646 1.7726 1.7726 2.4720 2.4720 3.0597 3.0597 3.8230 3.8230 4.0382 4.0382 4.1984 4.1984 4.8419 4.8419 6.8447 6.8447 7.7798 7.7798 8.2633 8.2633 8.6360 8.6360 k = 0.5538 0.1191-1.2981 ( 2779 PWs) bands (ev): -6.9285 -6.9285 -6.7505 -6.7505 -6.7436 -6.7436 -4.8536 -4.8536 -4.2965 -4.2965 0.6072 0.6072 1.3762 1.3762 1.7801 1.7801 2.4762 2.4762 3.0450 3.0450 3.7823 3.7823 4.0434 4.0434 4.2486 4.2486 4.8276 4.8276 6.8471 6.8471 7.7708 7.7708 8.2714 8.2714 8.6290 8.6290 k = 0.5807 0.1249-1.2874 ( 2777 PWs) bands (ev): -6.9290 -6.9290 -6.7559 -6.7559 -6.7401 -6.7401 -4.8475 -4.8475 -4.3008 -4.3008 0.5952 0.5952 1.3948 1.3948 1.7925 1.7925 2.4830 2.4830 3.0216 3.0216 3.7268 3.7268 4.0586 4.0586 4.3114 4.3114 4.8057 4.8057 6.8489 6.8489 7.7595 7.7595 8.2819 8.2819 8.6188 8.6188 k = 0.6076 0.1307-1.2767 ( 2785 PWs) bands (ev): -6.9295 -6.9295 -6.7634 -6.7634 -6.7351 -6.7351 -4.8392 -4.8392 -4.3067 -4.3067 0.5795 0.5795 1.4195 1.4195 1.8096 1.8096 2.4926 2.4926 2.9910 2.9910 3.6642 3.6642 4.0812 4.0812 4.3772 4.3772 4.7796 4.7796 6.8475 6.8475 7.7498 7.7498 8.2908 8.2908 8.6079 8.6079 k = 0.6345 0.1365-1.2661 ( 2787 PWs) bands (ev): -6.9301 -6.9301 -6.7729 -6.7729 -6.7290 -6.7290 -4.8290 -4.8290 -4.3138 -4.3138 0.5611 0.5611 1.4496 1.4496 1.8311 1.8311 2.5049 2.5049 2.9549 2.9549 3.5990 3.5990 4.1077 4.1077 4.4384 4.4384 4.7559 4.7559 6.8399 6.8399 7.7456 7.7456 8.2944 8.2944 8.5999 8.5999 k = 0.6614 0.1423-1.2554 ( 2786 PWs) bands (ev): -6.9306 -6.9306 -6.7842 -6.7842 -6.7218 -6.7218 -4.8172 -4.8172 -4.3220 -4.3220 0.5410 0.5410 1.4841 1.4841 1.8568 1.8568 2.5199 2.5199 2.9148 2.9148 3.5334 3.5334 4.1343 4.1343 4.4839 4.4839 4.7469 4.7469 6.8235 6.8235 7.7494 7.7494 8.2897 8.2897 8.5988 8.5988 k = 0.6614 0.1423-1.2554 ( 2786 PWs) bands (ev): -6.9306 -6.9306 -6.7842 -6.7842 -6.7218 -6.7218 -4.8172 -4.8172 -4.3220 -4.3220 0.5410 0.5410 1.4841 1.4841 1.8568 1.8568 2.5199 2.5199 2.9148 2.9148 3.5334 3.5334 4.1343 4.1343 4.4839 4.4839 4.7469 4.7469 6.8235 6.8235 7.7494 7.7494 8.2897 8.2897 8.5988 8.5988 k = 0.6577 0.1415-1.2247 ( 2788 PWs) bands (ev): -6.9496 -6.9496 -6.8143 -6.8143 -6.6958 -6.6958 -4.7942 -4.7942 -4.3233 -4.3233 0.5712 0.5712 1.4452 1.4452 1.8715 1.8715 2.5288 2.5288 2.9096 2.9096 3.5265 3.5265 4.1511 4.1511 4.5027 4.5027 4.7841 4.7841 6.7976 6.7976 7.7183 7.7183 8.2849 8.2849 8.5949 8.5949 k = 0.6539 0.1407-1.1940 ( 2788 PWs) bands (ev): -6.9768 -6.9768 -6.8484 -6.8484 -6.6678 -6.6678 -4.7652 -4.7652 -4.3205 -4.3205 0.6038 0.6038 1.4116 1.4116 1.8914 1.8914 2.5407 2.5407 2.9063 2.9063 3.5206 3.5206 4.1679 4.1679 4.5206 4.5206 4.8220 4.8220 6.7724 6.7724 7.6922 7.6922 8.2798 8.2798 8.5924 8.5924 k = 0.6502 0.1399-1.1634 ( 2778 PWs) bands (ev): -7.0097 -7.0097 -6.8862 -6.8862 -6.6403 -6.6403 -4.7310 -4.7310 -4.3131 -4.3131 0.6379 0.6379 1.3849 1.3849 1.9159 1.9159 2.5555 2.5555 2.9049 2.9049 3.5158 3.5158 4.1848 4.1848 4.5373 4.5373 4.8594 4.8594 6.7484 6.7484 7.6716 7.6716 8.2747 8.2747 8.5909 8.5909 k = 0.6464 0.1390-1.1327 ( 2784 PWs) bands (ev): -7.0469 -7.0469 -6.9271 -6.9271 -6.6144 -6.6144 -4.6931 -4.6931 -4.3009 -4.3009 0.6725 0.6725 1.3663 1.3663 1.9445 1.9445 2.5732 2.5732 2.9054 2.9054 3.5124 3.5124 4.2019 4.2019 4.5529 4.5529 4.8954 4.8954 6.7262 6.7262 7.6566 7.6566 8.2696 8.2696 8.5903 8.5903 k = 0.6427 0.1382-1.1020 ( 2777 PWs) bands (ev): -7.0874 -7.0874 -6.9705 -6.9705 -6.5909 -6.5909 -4.6523 -4.6523 -4.2836 -4.2836 0.7068 0.7068 1.3573 1.3573 1.9767 1.9767 2.5937 2.5937 2.9078 2.9078 3.5105 3.5105 4.2191 4.2191 4.5670 4.5670 4.9295 4.9295 6.7063 6.7063 7.6471 7.6471 8.2644 8.2644 8.5905 8.5905 k = 0.6389 0.1374-1.0713 ( 2780 PWs) bands (ev): -7.1306 -7.1306 -7.0159 -7.0159 -6.5701 -6.5701 -4.6101 -4.6101 -4.2606 -4.2606 0.7397 0.7397 1.3590 1.3590 2.0123 2.0123 2.6170 2.6170 2.9124 2.9124 3.5101 3.5101 4.2366 4.2366 4.5793 4.5793 4.9610 4.9610 6.6888 6.6888 7.6431 7.6431 8.2590 8.2590 8.5914 8.5914 k = 0.6352 0.1366-1.0406 ( 2775 PWs) bands (ev): -7.1762 -7.1762 -7.0627 -7.0627 -6.5522 -6.5522 -4.5677 -4.5677 -4.2316 -4.2316 0.7706 0.7706 1.3720 1.3720 2.0510 2.0510 2.6431 2.6431 2.9192 2.9192 3.5113 3.5113 4.2544 4.2544 4.5896 4.5896 4.9900 4.9900 6.6741 6.6741 7.6444 7.6444 8.2535 8.2535 8.5932 8.5932 k = 0.6314 0.1358-1.0099 ( 2779 PWs) bands (ev): -7.2237 -7.2237 -7.1104 -7.1104 -6.5373 -6.5373 -4.5262 -4.5262 -4.1963 -4.1963 0.7995 0.7995 1.3965 1.3965 2.0926 2.0926 2.6717 2.6717 2.9285 2.9285 3.5142 3.5142 4.2723 4.2723 4.5973 4.5973 5.0167 5.0167 6.6618 6.6618 7.6507 7.6507 8.2475 8.2475 8.5958 8.5958 k = 0.6277 0.1350-0.9792 ( 2779 PWs) bands (ev): -7.2727 -7.2727 -7.1588 -7.1588 -6.5253 -6.5253 -4.4867 -4.4867 -4.1544 -4.1544 0.8267 0.8267 1.4320 1.4320 2.1367 2.1367 2.7026 2.7026 2.9406 2.9406 3.5189 3.5189 4.2904 4.2904 4.6021 4.6021 5.0417 5.0417 6.6516 6.6516 7.6616 7.6616 8.2409 8.2409 8.5996 8.5996 k = 0.6239 0.1342-0.9486 ( 2788 PWs) bands (ev): -7.3229 -7.3229 -7.2074 -7.2074 -6.5161 -6.5161 -4.4497 -4.4497 -4.1064 -4.1064 0.8533 0.8533 1.4775 1.4775 2.1831 2.1831 2.7353 2.7353 2.9561 2.9561 3.5253 3.5253 4.3084 4.3084 4.6037 4.6037 5.0656 5.0656 6.6430 6.6430 7.6766 7.6766 8.2334 8.2334 8.6048 8.6048 k = 0.6201 0.1334-0.9179 ( 2784 PWs) bands (ev): -7.3738 -7.3738 -7.2560 -7.2560 -6.5097 -6.5097 -4.4154 -4.4154 -4.0526 -4.0526 0.8804 0.8804 1.5318 1.5318 2.2315 2.2315 2.7693 2.7693 2.9757 2.9757 3.5335 3.5335 4.3262 4.3262 4.6020 4.6020 5.0892 5.0892 6.6352 6.6352 7.6949 7.6949 8.2246 8.2246 8.6117 8.6117 k = 0.6164 0.1326-0.8872 ( 2785 PWs) bands (ev): -7.4253 -7.4253 -7.3045 -7.3045 -6.5059 -6.5059 -4.3837 -4.3837 -3.9939 -3.9939 0.9093 0.9093 1.5934 1.5934 2.2815 2.2815 2.8036 2.8036 3.0004 3.0004 3.5435 3.5435 4.3433 4.3433 4.5973 4.5973 5.1132 5.1132 6.6274 6.6274 7.7157 7.7157 8.2141 8.2141 8.6209 8.6209 k = 0.6126 0.1318-0.8565 ( 2781 PWs) bands (ev): -7.4770 -7.4770 -7.3526 -7.3526 -6.5044 -6.5044 -4.3543 -4.3543 -3.9314 -3.9314 0.9412 0.9412 1.6610 1.6610 2.3327 2.3327 2.8374 2.8374 3.0311 3.0311 3.5555 3.5555 4.3593 4.3593 4.5902 4.5902 5.1382 5.1382 6.6189 6.6189 7.7380 7.7380 8.2015 8.2015 8.6327 8.6327 k = 0.6089 0.1310-0.8258 ( 2779 PWs) bands (ev): -7.5286 -7.5286 -7.4002 -7.4002 -6.5052 -6.5052 -4.3272 -4.3272 -3.8657 -3.8657 0.9769 0.9769 1.7335 1.7335 2.3846 2.3846 2.8700 2.8700 3.0686 3.0686 3.5695 3.5695 4.3733 4.3733 4.5820 4.5820 5.1646 5.1646 6.6090 6.6090 7.7605 7.7605 8.1863 8.1863 8.6478 8.6478 k = 0.6051 0.1302-0.7951 ( 2781 PWs) bands (ev): -7.5799 -7.5799 -7.4473 -7.4473 -6.5078 -6.5078 -4.3020 -4.3020 -3.7978 -3.7978 1.0173 1.0173 1.8098 1.8098 2.4367 2.4367 2.9012 2.9012 3.1131 3.1131 3.5856 3.5856 4.3841 4.3841 4.5744 4.5744 5.1926 5.1926 6.5970 6.5970 7.7818 7.7818 8.1681 8.1681 8.6663 8.6663 k = 0.6014 0.1294-0.7645 ( 2785 PWs) bands (ev): -7.6306 -7.6306 -7.4936 -7.4936 -6.5123 -6.5123 -4.2787 -4.2787 -3.7284 -3.7284 1.0628 1.0628 1.8892 1.8892 2.4884 2.4884 2.9315 2.9315 3.1640 3.1640 3.6041 3.6041 4.3904 4.3904 4.5695 4.5695 5.2221 5.2221 6.5825 6.5825 7.8007 7.8007 8.1464 8.1464 8.6886 8.6886 k = 0.5976 0.1286-0.7338 ( 2783 PWs) bands (ev): -7.6805 -7.6805 -7.5390 -7.5390 -6.5182 -6.5182 -4.2572 -4.2572 -3.6579 -3.6579 1.1139 1.1139 1.9709 1.9709 2.5390 2.5390 2.9619 2.9619 3.2200 3.2200 3.6255 3.6255 4.3913 4.3913 4.5692 4.5692 5.2532 5.2532 6.5651 6.5651 7.8159 7.8159 8.1209 8.1209 8.7143 8.7143 k = 0.5939 0.1277-0.7031 ( 2782 PWs) bands (ev): -7.7295 -7.7295 -7.5835 -7.5835 -6.5255 -6.5255 -4.2375 -4.2375 -3.5870 -3.5870 1.1709 1.1709 2.0544 2.0544 2.5879 2.5879 2.9935 2.9935 3.2794 3.2794 3.6503 3.6503 4.3870 4.3870 4.5741 4.5741 5.2855 5.2855 6.5446 6.5446 7.8261 7.8261 8.0917 8.0917 8.7428 8.7428 k = 0.5901 0.1269-0.6724 ( 2783 PWs) bands (ev): -7.7773 -7.7773 -7.6270 -7.6270 -6.5340 -6.5340 -4.2195 -4.2195 -3.5159 -3.5159 1.2338 1.2338 2.1390 2.1390 2.6343 2.6343 3.0272 3.0272 3.3401 3.3401 3.6794 3.6794 4.3794 4.3794 4.5835 4.5835 5.3188 5.3188 6.5210 6.5210 7.8301 7.8301 8.0589 8.0589 8.7728 8.7728 k = 0.5864 0.1261-0.6417 ( 2777 PWs) bands (ev): -7.8239 -7.8239 -7.6693 -7.6693 -6.5434 -6.5434 -4.2031 -4.2031 -3.4453 -3.4453 1.3028 1.3028 2.2243 2.2243 2.6776 2.6776 3.0641 3.0641 3.3993 3.3993 3.7139 3.7139 4.3710 4.3710 4.5963 4.5963 5.3528 5.3528 6.4941 6.4941 7.8264 7.8264 8.0234 8.0234 8.8023 8.8023 k = 0.5826 0.1253-0.6110 ( 2779 PWs) bands (ev): -7.8691 -7.8691 -7.7105 -7.7105 -6.5535 -6.5535 -4.1884 -4.1884 -3.3753 -3.3753 1.3778 1.3778 2.3097 2.3097 2.7174 2.7174 3.1048 3.1048 3.4544 3.4544 3.7545 3.7545 4.3649 4.3649 4.6109 4.6109 5.3870 5.3870 6.4642 6.4642 7.8128 7.8128 7.9870 7.9870 8.8284 8.8284 k = 0.5788 0.1245-0.5804 ( 2777 PWs) bands (ev): -7.9128 -7.9128 -7.7503 -7.7503 -6.5643 -6.5643 -4.1753 -4.1753 -3.3063 -3.3063 1.4589 1.4589 2.3946 2.3946 2.7539 2.7539 3.1496 3.1496 3.5032 3.5032 3.8011 3.8011 4.3644 4.3644 4.6264 4.6264 5.4210 5.4210 6.4315 6.4315 7.7866 7.7866 7.9524 7.9524 8.8471 8.8471 k = 0.5751 0.1237-0.5497 ( 2778 PWs) bands (ev): -7.9550 -7.9550 -7.7887 -7.7887 -6.5754 -6.5754 -4.1638 -4.1638 -3.2386 -3.2386 1.5457 1.5457 2.4779 2.4779 2.7877 2.7877 3.1985 3.1985 3.5447 3.5447 3.8510 3.8510 4.3731 4.3731 4.6419 4.6419 5.4542 5.4542 6.3963 6.3963 7.7456 7.7456 7.9218 7.9218 8.8526 8.8526 k = 0.5713 0.1229-0.5190 ( 2777 PWs) bands (ev): -7.9955 -7.9955 -7.8257 -7.8257 -6.5869 -6.5869 -4.1537 -4.1537 -3.1724 -3.1724 1.6382 1.6382 2.5580 2.5580 2.8204 2.8204 3.2514 3.2514 3.5795 3.5795 3.8998 3.8998 4.3950 4.3950 4.6567 4.6567 5.4858 5.4858 6.3592 6.3592 7.6899 7.6899 7.8953 7.8953 8.8379 8.8379 k = 0.5676 0.1221-0.4883 ( 2772 PWs) bands (ev): -8.0343 -8.0343 -7.8611 -7.8611 -6.5986 -6.5986 -4.1450 -4.1450 -3.1081 -3.1081 1.7360 1.7360 2.6322 2.6322 2.8550 2.8550 3.3077 3.3077 3.6090 3.6090 3.9428 3.9428 4.4334 4.4334 4.6704 4.6704 5.5150 5.5150 6.3210 6.3210 7.6216 7.6216 7.8713 7.8713 8.7984 8.7984 k = 0.5638 0.1213-0.4576 ( 2770 PWs) bands (ev): -8.0712 -8.0712 -7.8950 -7.8950 -6.6102 -6.6102 -4.1377 -4.1377 -3.0458 -3.0458 1.8390 1.8390 2.6956 2.6956 2.8966 2.8966 3.3666 3.3666 3.6346 3.6346 3.9768 3.9768 4.4895 4.4895 4.6824 4.6824 5.5406 5.5406 6.2828 6.2828 7.5430 7.5430 7.8482 7.8482 8.7368 8.7368 k = 0.5601 0.1205-0.4269 ( 2766 PWs) bands (ev): -8.1064 -8.1064 -7.9272 -7.9272 -6.6218 -6.6218 -4.1315 -4.1315 -2.9857 -2.9857 1.9467 1.9467 2.7437 2.7437 2.9502 2.9502 3.4273 3.4273 3.6577 3.6577 4.0019 4.0019 4.5611 4.5611 4.6925 4.6925 5.5612 5.5612 6.2460 6.2460 7.4557 7.4557 7.8253 7.8253 8.6614 8.6614 k = 0.5563 0.1197-0.3962 ( 2766 PWs) bands (ev): -8.1396 -8.1396 -7.9577 -7.9577 -6.6331 -6.6331 -4.1265 -4.1265 -2.9281 -2.9281 2.0588 2.0588 2.7759 2.7759 3.0164 3.0164 3.4885 3.4885 3.6802 3.6802 4.0204 4.0204 4.6428 4.6428 4.7015 4.7015 5.5750 5.5750 6.2124 6.2124 7.3616 7.3616 7.8023 7.8023 8.5803 8.5803 k = 0.5526 0.1189-0.3656 ( 2770 PWs) bands (ev): -8.1708 -8.1708 -7.9864 -7.9864 -6.6442 -6.6442 -4.1224 -4.1224 -2.8733 -2.8733 2.1749 2.1749 2.7964 2.7964 3.0915 3.0915 3.5476 3.5476 3.7046 3.7046 4.0347 4.0347 4.6969 4.6969 4.7419 4.7419 5.5804 5.5804 6.1838 6.1838 7.2624 7.2624 7.7791 7.7791 8.4991 8.4991 k = 0.5488 0.1181-0.3349 ( 2761 PWs) bands (ev): -8.2001 -8.2001 -8.0134 -8.0134 -6.6549 -6.6549 -4.1191 -4.1191 -2.8212 -2.8212 2.2943 2.2943 2.8095 2.8095 3.1713 3.1713 3.6006 3.6006 3.7354 3.7354 4.0467 4.0467 4.7007 4.7007 4.8313 4.8313 5.5761 5.5761 6.1619 6.1619 7.1603 7.1603 7.7557 7.7557 8.4211 8.4211 k = 0.5451 0.1172-0.3042 ( 2755 PWs) bands (ev): -8.2273 -8.2273 -8.0385 -8.0385 -6.6650 -6.6650 -4.1166 -4.1166 -2.7723 -2.7723 2.4165 2.4165 2.8180 2.8180 3.2532 3.2532 3.6421 3.6421 3.7780 3.7780 4.0577 4.0577 4.6981 4.6981 4.9206 4.9206 5.5622 5.5622 6.1474 6.1474 7.0583 7.0583 7.7322 7.7322 8.3486 8.3486 k = 0.5413 0.1164-0.2735 ( 2753 PWs) bands (ev): -8.2524 -8.2524 -8.0617 -8.0617 -6.6747 -6.6747 -4.1148 -4.1148 -2.7266 -2.7266 2.5401 2.5401 2.8239 2.8239 3.3355 3.3355 3.6715 3.6715 3.8333 3.8333 4.0685 4.0685 4.6911 4.6911 5.0014 5.0014 5.5410 5.5410 6.1395 6.1395 6.9598 6.9598 7.7084 7.7084 8.2830 8.2830 k = 0.5375 0.1156-0.2428 ( 2753 PWs) bands (ev): -8.2755 -8.2755 -8.0830 -8.0830 -6.6837 -6.6837 -4.1135 -4.1135 -2.6843 -2.6843 2.6626 2.6626 2.8303 2.8303 3.4167 3.4167 3.6938 3.6938 3.8967 3.8967 4.0795 4.0795 4.6799 4.6799 5.0654 5.0654 5.5180 5.5180 6.1358 6.1358 6.8696 6.8696 7.6837 7.6837 8.2258 8.2258 k = 0.5338 0.1148-0.2121 ( 2749 PWs) bands (ev): -8.2964 -8.2964 -8.1024 -8.1024 -6.6920 -6.6920 -4.1127 -4.1127 -2.6455 -2.6455 2.7678 2.7678 2.8531 2.8531 3.4945 3.4945 3.7146 3.7146 3.9633 3.9633 4.0916 4.0916 4.6647 4.6647 5.1021 5.1021 5.5012 5.5012 6.1331 6.1331 6.7932 6.7932 7.6577 7.6577 8.1782 8.1782 k = 0.5300 0.1140-0.1815 ( 2741 PWs) bands (ev): -8.3152 -8.3152 -8.1198 -8.1198 -6.6996 -6.6996 -4.1121 -4.1121 -2.6104 -2.6104 2.8038 2.8038 2.9436 2.9436 3.5649 3.5649 3.7396 3.7396 4.0278 4.0278 4.1073 4.1073 4.6457 4.6457 5.1029 5.1029 5.4959 5.4959 6.1286 6.1286 6.7363 6.7363 7.6295 7.6295 8.1415 8.1415 k = 0.5263 0.1132-0.1508 ( 2738 PWs) bands (ev): -8.3318 -8.3318 -8.1352 -8.1352 -6.7064 -6.7064 -4.1119 -4.1119 -2.5791 -2.5791 2.8085 2.8085 3.0631 3.0631 3.6205 3.6205 3.7769 3.7769 4.0765 4.0765 4.1382 4.1382 4.6237 4.6237 5.0693 5.0693 5.4974 5.4974 6.1216 6.1216 6.7030 6.7030 7.5988 7.5988 8.1167 8.1167 k = 0.5225 0.1124-0.1201 ( 2734 PWs) bands (ev): -8.3462 -8.3462 -8.1486 -8.1486 -6.7124 -6.7124 -4.1119 -4.1119 -2.5517 -2.5517 2.8083 2.8083 3.1837 3.1837 3.6562 3.6562 3.8320 3.8320 4.0989 4.0989 4.1930 4.1930 4.5998 4.5998 5.0105 5.0105 5.4940 5.4940 6.1147 6.1147 6.6935 6.6935 7.5655 7.5655 8.1041 8.1041 k = 0.5188 0.1116-0.0894 ( 2726 PWs) bands (ev): -8.3585 -8.3585 -8.1600 -8.1600 -6.7176 -6.7176 -4.1119 -4.1119 -2.5284 -2.5284 2.8068 2.8068 3.2997 3.2997 3.6763 3.6763 3.9000 3.9000 4.1104 4.1104 4.2537 4.2537 4.5762 4.5762 4.9355 4.9355 5.4776 5.4776 6.1113 6.1113 6.7037 6.7037 7.5306 7.5306 8.1034 8.1034 k = 0.5150 0.1108-0.0587 ( 2728 PWs) bands (ev): -8.3685 -8.3685 -8.1693 -8.1693 -6.7218 -6.7218 -4.1120 -4.1120 -2.5092 -2.5092 2.8049 2.8049 3.4072 3.4072 3.6875 3.6875 3.9732 3.9732 4.1183 4.1183 4.3099 4.3099 4.5564 4.5564 4.8505 4.8505 5.4481 5.4481 6.1128 6.1128 6.7271 6.7271 7.4955 7.4955 8.1131 8.1131 k = 0.5113 0.1100-0.0280 ( 2726 PWs) bands (ev): -8.3763 -8.3763 -8.1766 -8.1766 -6.7251 -6.7251 -4.1122 -4.1122 -2.4942 -2.4942 2.8032 2.8032 3.5022 3.5022 3.6932 3.6932 4.0454 4.0454 4.1241 4.1241 4.3569 4.3569 4.5451 4.5451 4.7597 4.7597 5.4114 5.4114 6.1179 6.1179 6.7562 6.7562 7.4626 7.4626 8.1305 8.1305 k = 0.5075 0.1092 0.0026 ( 2727 PWs) bands (ev): -8.3819 -8.3819 -8.1818 -8.1818 -6.7275 -6.7275 -4.1123 -4.1123 -2.4834 -2.4834 2.8017 2.8017 3.5799 3.5799 3.6939 3.6939 4.1091 4.1091 4.1283 4.1283 4.3958 4.3958 4.5454 4.5454 4.6675 4.6675 5.3759 5.3759 6.1238 6.1238 6.7840 6.7840 7.4351 7.4351 8.1514 8.1514 k = 0.5038 0.1084 0.0333 ( 2729 PWs) bands (ev): -8.3852 -8.3852 -8.1849 -8.1849 -6.7289 -6.7289 -4.1124 -4.1124 -2.4770 -2.4770 2.8008 2.8008 3.6363 3.6363 3.6881 3.6881 4.1305 4.1305 4.1540 4.1540 4.4385 4.4385 4.5522 4.5522 4.5789 4.5789 5.3503 5.3503 6.1284 6.1284 6.8041 6.8041 7.4164 7.4164 8.1693 8.1693 k = 0.5000 0.1076 0.0640 ( 2720 PWs) bands (ev): -8.3863 -8.3863 -8.1859 -8.1859 -6.7294 -6.7294 -4.1125 -4.1125 -2.4748 -2.4748 2.8005 2.8005 3.6689 3.6689 3.6731 3.6731 4.1313 4.1313 4.1698 4.1698 4.4917 4.4917 4.5076 4.5076 4.5561 4.5561 5.3409 5.3409 6.1300 6.1300 6.8114 6.8114 7.4098 7.4098 8.1765 8.1765 k = 0.5000-1.1084-0.6597 ( 2784 PWs) bands (ev): -6.9147 -6.9147 -6.7708 -6.7708 -6.7438 -6.7438 -4.7631 -4.7631 -4.3879 -4.3879 0.2920 0.2920 2.0487 2.0487 2.0959 2.0959 2.6648 2.6648 2.7383 2.7383 3.0171 3.0171 3.5720 3.5720 4.5837 4.5837 5.3080 5.3080 6.3740 6.3740 7.8246 7.8246 8.4722 8.4722 9.0667 9.0667 k = 0.5269-1.0995-0.6544 ( 2790 PWs) bands (ev): -6.9147 -6.9147 -6.7715 -6.7715 -6.7432 -6.7432 -4.7636 -4.7636 -4.3873 -4.3873 0.2941 0.2941 2.0319 2.0319 2.1057 2.1057 2.6598 2.6598 2.7369 2.7369 3.0223 3.0223 3.5851 3.5851 4.5810 4.5810 5.2995 5.2995 6.3817 6.3817 7.8274 7.8274 8.4673 8.4673 9.0520 9.0520 k = 0.5538-1.0905-0.6490 ( 2787 PWs) bands (ev): -6.9147 -6.9147 -6.7732 -6.7732 -6.7417 -6.7417 -4.7653 -4.7653 -4.3853 -4.3853 0.3002 0.3002 1.9987 1.9987 2.1174 2.1174 2.6489 2.6489 2.7309 2.7309 3.0380 3.0380 3.6226 3.6226 4.5729 4.5729 5.2751 5.2751 6.4040 6.4040 7.8358 7.8358 8.4527 8.4527 9.0121 9.0121 k = 0.5807-1.0816-0.6437 ( 2787 PWs) bands (ev): -6.9148 -6.9148 -6.7756 -6.7756 -6.7395 -6.7395 -4.7681 -4.7681 -4.3821 -4.3821 0.3104 0.3104 1.9593 1.9593 2.1194 2.1194 2.6391 2.6391 2.7191 2.7191 3.0640 3.0640 3.6796 3.6796 4.5600 4.5600 5.2368 5.2368 6.4387 6.4387 7.8486 7.8486 8.4284 8.4284 8.9566 8.9566 k = 0.6076-1.0726-0.6384 ( 2793 PWs) bands (ev): -6.9149 -6.9149 -6.7783 -6.7783 -6.7370 -6.7370 -4.7718 -4.7718 -4.3778 -4.3778 0.3245 0.3245 1.9159 1.9159 2.1085 2.1085 2.6348 2.6348 2.7045 2.7045 3.0989 3.0989 3.7505 3.7505 4.5430 4.5430 5.1872 5.1872 6.4827 6.4827 7.8643 7.8643 8.3952 8.3952 8.8949 8.8949 k = 0.6345-1.0636-0.6330 ( 2788 PWs) bands (ev): -6.9153 -6.9153 -6.7809 -6.7809 -6.7344 -6.7344 -4.7763 -4.7763 -4.3725 -4.3725 0.3423 0.3423 1.8691 1.8691 2.0857 2.0857 2.6333 2.6333 2.6947 2.6947 3.1407 3.1407 3.8299 3.8299 4.5229 4.5229 5.1291 5.1291 6.5330 6.5330 7.8801 7.8801 8.3554 8.3554 8.8342 8.8342 k = 0.6614-1.0547-0.6277 ( 2785 PWs) bands (ev): -6.9159 -6.9159 -6.7834 -6.7834 -6.7318 -6.7318 -4.7815 -4.7815 -4.3663 -4.3663 0.3637 0.3637 1.8191 1.8191 2.0540 2.0540 2.6249 2.6249 2.7009 2.7009 3.1878 3.1878 3.9128 3.9128 4.5017 4.5017 5.0651 5.0651 6.5865 6.5865 7.8914 7.8914 8.3142 8.3142 8.7786 8.7786 k = 0.6884-1.0457-0.6224 ( 2785 PWs) bands (ev): -6.9169 -6.9169 -6.7854 -6.7854 -6.7295 -6.7295 -4.7872 -4.7872 -4.3595 -4.3595 0.3883 0.3883 1.7659 1.7659 2.0176 2.0176 2.6081 2.6081 2.7237 2.7237 3.2389 3.2389 3.9937 3.9937 4.4819 4.4819 4.9974 4.9974 6.6405 6.6405 7.8924 7.8924 8.2796 8.2796 8.7300 8.7300 k = 0.7153-1.0367-0.6170 ( 2786 PWs) bands (ev): -6.9184 -6.9184 -6.7868 -6.7868 -6.7273 -6.7273 -4.7932 -4.7932 -4.3523 -4.3523 0.4158 0.4158 1.7099 1.7099 1.9803 1.9803 2.5887 2.5887 2.7561 2.7561 3.2933 3.2933 4.0654 4.0654 4.4683 4.4683 4.9283 4.9283 6.6920 6.6920 7.8776 7.8776 8.2597 8.2597 8.6885 8.6885 k = 0.7422-1.0278-0.6117 ( 2786 PWs) bands (ev): -6.9205 -6.9205 -6.7874 -6.7874 -6.7255 -6.7255 -4.7994 -4.7994 -4.3448 -4.3448 0.4457 0.4457 1.6521 1.6521 1.9445 1.9445 2.5693 2.5693 2.7936 2.7936 3.3505 3.3505 4.1188 4.1188 4.4666 4.4666 4.8607 4.8607 6.7385 6.7385 7.8478 7.8478 8.2568 8.2568 8.6541 8.6541 k = 0.7691-1.0188-0.6064 ( 2783 PWs) bands (ev): -6.9232 -6.9232 -6.7872 -6.7872 -6.7239 -6.7239 -4.8055 -4.8055 -4.3371 -4.3371 0.4771 0.4771 1.5939 1.5939 1.9116 1.9116 2.5511 2.5511 2.8336 2.8336 3.4098 3.4098 4.1461 4.1461 4.4790 4.4790 4.7999 4.7999 6.7772 6.7772 7.8106 7.8106 8.2659 8.2659 8.6271 8.6271 k = 0.7960-1.0099-0.6010 ( 2787 PWs) bands (ev): -6.9265 -6.9265 -6.7862 -6.7862 -6.7227 -6.7227 -4.8115 -4.8115 -4.3295 -4.3295 0.5093 0.5093 1.5372 1.5372 1.8823 1.8823 2.5345 2.5345 2.8745 2.8745 3.4709 3.4709 4.1484 4.1484 4.4931 4.4931 4.7567 4.7567 6.8059 6.8059 7.7755 7.7755 8.2792 8.2792 8.6083 8.6083 k = 0.8229-1.0009-0.5957 ( 2786 PWs) bands (ev): -6.9306 -6.9306 -6.7842 -6.7842 -6.7218 -6.7218 -4.8172 -4.8172 -4.3220 -4.3220 0.5410 0.5410 1.4841 1.4841 1.8568 1.8568 2.5199 2.5199 2.9148 2.9148 3.5334 3.5334 4.1343 4.1343 4.4839 4.4839 4.7469 4.7469 6.8235 6.8235 7.7494 7.7494 8.2897 8.2897 8.5988 8.5988 Writing output data file Bi2Se3.save init_run : 0.11s CPU 0.33s WALL ( 1 calls) electrons : 282.20s CPU 294.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 282.19s CPU 294.61s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 286 calls) cegterg : 264.80s CPU 276.25s WALL ( 545 calls) Called by sum_band: Called by *egterg: h_psi : 242.15s CPU 256.82s WALL ( 8153 calls) g_psi : 0.12s CPU 0.18s WALL ( 7322 calls) cdiaghg : 26.73s CPU 24.97s WALL ( 7608 calls) cegterg:over : 5.31s CPU 5.00s WALL ( 7322 calls) cegterg:upda : 0.96s CPU 1.96s WALL ( 7322 calls) cegterg:last : 0.68s CPU 1.23s WALL ( 1689 calls) Called by h_psi: h_psi:vloc : 238.29s CPU 252.84s WALL ( 8153 calls) h_psi:vnl : 3.83s CPU 3.85s WALL ( 8153 calls) add_vuspsi : 1.21s CPU 1.34s WALL ( 8153 calls) General routines calbec : 2.61s CPU 2.50s WALL ( 8153 calls) fft : 0.02s CPU 0.04s WALL ( 13 calls) fftw : 227.40s CPU 238.48s WALL ( 680668 calls) davcio : 0.06s CPU 0.26s WALL ( 572 calls) Parallel routines fft_scatter : 97.91s CPU 104.33s WALL ( 680681 calls) PWSCF : 4m54.84s CPU 5m12.22s WALL This run was terminated on: 14:41:23 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=