Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SiS2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 52 15 1163 1101 168 Max 55 53 16 1165 1115 170 Sum 1963 1893 541 41891 39835 6083 bravais-lattice index = 14 lattice parameter (alat) = 11.7330 a.u. unit-cell volume = 1010.7335 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 182.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.733015 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.601922 celldm(5)= -0.585957 celldm(6)= 0.187879 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.187879 0.982192 0.000000 ) a(3) = ( -0.585957 -0.500750 0.637106 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.191286 0.769371 ) b(2) = ( 0.000000 1.018131 0.800227 ) b(3) = ( 0.000000 0.000000 1.569599 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( -0.0087837 0.0106231 0.0140579), wk = 0.0030769 k( 3) = ( -0.0175673 0.0212462 0.0281157), wk = 0.0030769 k( 4) = ( -0.0263510 0.0318693 0.0421736), wk = 0.0030769 k( 5) = ( -0.0351346 0.0424924 0.0562314), wk = 0.0030769 k( 6) = ( -0.0439183 0.0531155 0.0702893), wk = 0.0030769 k( 7) = ( -0.0527020 0.0637386 0.0843471), wk = 0.0030769 k( 8) = ( -0.0614856 0.0743617 0.0984050), wk = 0.0030769 k( 9) = ( -0.0702693 0.0849848 0.1124628), wk = 0.0030769 k( 10) = ( -0.0790529 0.0956079 0.1265207), wk = 0.0030769 k( 11) = ( -0.0878366 0.1062310 0.1405785), wk = 0.0030769 k( 12) = ( -0.0966203 0.1168541 0.1546364), wk = 0.0030769 k( 13) = ( -0.1054039 0.1274772 0.1686942), wk = 0.0030769 k( 14) = ( -0.1141876 0.1381003 0.1827521), wk = 0.0030769 k( 15) = ( -0.1229713 0.1487235 0.1968099), wk = 0.0030769 k( 16) = ( -0.1317549 0.1593466 0.2108678), wk = 0.0030769 k( 17) = ( -0.1405386 0.1699697 0.2249256), wk = 0.0030769 k( 18) = ( -0.1493222 0.1805928 0.2389835), wk = 0.0030769 k( 19) = ( -0.1581059 0.1912159 0.2530413), wk = 0.0030769 k( 20) = ( -0.1668895 0.2018390 0.2670992), wk = 0.0030769 k( 21) = ( -0.1756732 0.2124621 0.2811570), wk = 0.0030769 k( 22) = ( -0.1844569 0.2230852 0.2952149), wk = 0.0030769 k( 23) = ( -0.1932405 0.2337083 0.3092727), wk = 0.0030769 k( 24) = ( -0.2020242 0.2443314 0.3233306), wk = 0.0030769 k( 25) = ( -0.2108078 0.2549545 0.3373884), wk = 0.0030769 k( 26) = ( -0.2195915 0.2655776 0.3514463), wk = 0.0030769 k( 27) = ( -0.2283752 0.2762007 0.3655041), wk = 0.0030769 k( 28) = ( -0.2371588 0.2868238 0.3795620), wk = 0.0030769 k( 29) = ( -0.2459425 0.2974469 0.3936198), wk = 0.0030769 k( 30) = ( -0.2547261 0.3080700 0.4076777), wk = 0.0030769 k( 31) = ( -0.2635098 0.3186931 0.4217355), wk = 0.0030769 k( 32) = ( -0.2722935 0.3293162 0.4357934), wk = 0.0030769 k( 33) = ( -0.2810771 0.3399393 0.4498512), wk = 0.0030769 k( 34) = ( -0.2898608 0.3505624 0.4639091), wk = 0.0030769 k( 35) = ( -0.2986445 0.3611855 0.4779669), wk = 0.0030769 k( 36) = ( -0.3074281 0.3718086 0.4920248), wk = 0.0030769 k( 37) = ( -0.3162118 0.3824317 0.5060826), wk = 0.0030769 k( 38) = ( -0.3249954 0.3930548 0.5201405), wk = 0.0030769 k( 39) = ( -0.3337791 0.4036779 0.5341983), wk = 0.0030769 k( 40) = ( -0.3337791 0.4036779 0.5341983), wk = 0.0030769 k( 41) = ( -0.3252075 0.3933113 0.5473879), wk = 0.0030769 k( 42) = ( -0.3166358 0.3829446 0.5605774), wk = 0.0030769 k( 43) = ( -0.3080642 0.3725779 0.5737669), wk = 0.0030769 k( 44) = ( -0.2994926 0.3622113 0.5869564), wk = 0.0030769 k( 45) = ( -0.2909210 0.3518446 0.6001460), wk = 0.0030769 k( 46) = ( -0.2823493 0.3414779 0.6133355), wk = 0.0030769 k( 47) = ( -0.2737777 0.3311113 0.6265250), wk = 0.0030769 k( 48) = ( -0.2652061 0.3207446 0.6397146), wk = 0.0030769 k( 49) = ( -0.2566345 0.3103779 0.6529041), wk = 0.0030769 k( 50) = ( -0.2480628 0.3000113 0.6660936), wk = 0.0030769 k( 51) = ( -0.2394912 0.2896446 0.6792831), wk = 0.0030769 k( 52) = ( -0.2309196 0.2792779 0.6924727), wk = 0.0030769 k( 53) = ( -0.2223479 0.2689113 0.7056622), wk = 0.0030769 k( 54) = ( -0.2137763 0.2585446 0.7188517), wk = 0.0030769 k( 55) = ( -0.2052047 0.2481779 0.7320413), wk = 0.0030769 k( 56) = ( -0.1966331 0.2378113 0.7452308), wk = 0.0030769 k( 57) = ( -0.1880614 0.2274446 0.7584203), wk = 0.0030769 k( 58) = ( -0.1794898 0.2170779 0.7716098), wk = 0.0030769 k( 59) = ( -0.1709182 0.2067113 0.7847994), wk = 0.0030769 k( 60) = ( -0.1709182 0.2067113 0.7847994), wk = 0.0030769 k( 61) = ( -0.1587097 0.1919462 0.7847994), wk = 0.0030769 k( 62) = ( -0.1465013 0.1771811 0.7847994), wk = 0.0030769 k( 63) = ( -0.1342929 0.1624160 0.7847994), wk = 0.0030769 k( 64) = ( -0.1220844 0.1476509 0.7847994), wk = 0.0030769 k( 65) = ( -0.1098760 0.1328858 0.7847994), wk = 0.0030769 k( 66) = ( -0.0976675 0.1181207 0.7847994), wk = 0.0030769 k( 67) = ( -0.0854591 0.1033556 0.7847994), wk = 0.0030769 k( 68) = ( -0.0732507 0.0885905 0.7847994), wk = 0.0030769 k( 69) = ( -0.0610422 0.0738255 0.7847994), wk = 0.0030769 k( 70) = ( -0.0488338 0.0590604 0.7847994), wk = 0.0030769 k( 71) = ( -0.0366253 0.0442953 0.7847994), wk = 0.0030769 k( 72) = ( -0.0244169 0.0295302 0.7847994), wk = 0.0030769 k( 73) = ( -0.0122084 0.0147651 0.7847994), wk = 0.0030769 k( 74) = ( 0.0000000 0.0000000 0.7847994), wk = 0.0030769 k( 75) = ( 0.0000000 0.0000000 0.7847994), wk = 0.0030769 k( 76) = ( 0.0147059 0.0121595 0.7847994), wk = 0.0030769 k( 77) = ( 0.0294118 0.0243190 0.7847994), wk = 0.0030769 k( 78) = ( 0.0441177 0.0364785 0.7847994), wk = 0.0030769 k( 79) = ( 0.0588235 0.0486379 0.7847994), wk = 0.0030769 k( 80) = ( 0.0735294 0.0607974 0.7847994), wk = 0.0030769 k( 81) = ( 0.0882353 0.0729569 0.7847994), wk = 0.0030769 k( 82) = ( 0.1029412 0.0851164 0.7847994), wk = 0.0030769 k( 83) = ( 0.1176471 0.0972759 0.7847994), wk = 0.0030769 k( 84) = ( 0.1323529 0.1094354 0.7847994), wk = 0.0030769 k( 85) = ( 0.1470588 0.1215949 0.7847994), wk = 0.0030769 k( 86) = ( 0.1617647 0.1337544 0.7847994), wk = 0.0030769 k( 87) = ( 0.1764706 0.1459138 0.7847994), wk = 0.0030769 k( 88) = ( 0.1911765 0.1580733 0.7847994), wk = 0.0030769 k( 89) = ( 0.2058823 0.1702328 0.7847994), wk = 0.0030769 k( 90) = ( 0.2205882 0.1823923 0.7847994), wk = 0.0030769 k( 91) = ( 0.2352941 0.1945518 0.7847994), wk = 0.0030769 k( 92) = ( 0.2500000 0.2067113 0.7847994), wk = 0.0030769 k( 93) = ( 0.2500000 0.2067113 0.7847994), wk = 0.0030769 k( 94) = ( 0.2410714 0.2175096 0.7710606), wk = 0.0030769 k( 95) = ( 0.2321429 0.2283080 0.7573218), wk = 0.0030769 k( 96) = ( 0.2232143 0.2391063 0.7435831), wk = 0.0030769 k( 97) = ( 0.2142857 0.2499047 0.7298443), wk = 0.0030769 k( 98) = ( 0.2053571 0.2607031 0.7161055), wk = 0.0030769 k( 99) = ( 0.1964286 0.2715014 0.7023667), wk = 0.0030769 k( 100) = ( 0.1875000 0.2822998 0.6886279), wk = 0.0030769 k( 101) = ( 0.1785714 0.2930982 0.6748892), wk = 0.0030769 k( 102) = ( 0.1696429 0.3038965 0.6611504), wk = 0.0030769 k( 103) = ( 0.1607143 0.3146949 0.6474116), wk = 0.0030769 k( 104) = ( 0.1517857 0.3254932 0.6336728), wk = 0.0030769 k( 105) = ( 0.1428571 0.3362916 0.6199341), wk = 0.0030769 k( 106) = ( 0.1339286 0.3470900 0.6061953), wk = 0.0030769 k( 107) = ( 0.1250000 0.3578883 0.5924565), wk = 0.0030769 k( 108) = ( 0.1160714 0.3686867 0.5787178), wk = 0.0030769 k( 109) = ( 0.1071429 0.3794850 0.5649790), wk = 0.0030769 k( 110) = ( 0.0982143 0.3902834 0.5512402), wk = 0.0030769 k( 111) = ( 0.0892857 0.4010818 0.5375014), wk = 0.0030769 k( 112) = ( 0.0803571 0.4118801 0.5237626), wk = 0.0030769 k( 113) = ( 0.0714286 0.4226785 0.5100239), wk = 0.0030769 k( 114) = ( 0.0625000 0.4334768 0.4962851), wk = 0.0030769 k( 115) = ( 0.0535714 0.4442752 0.4825463), wk = 0.0030769 k( 116) = ( 0.0446429 0.4550736 0.4688076), wk = 0.0030769 k( 117) = ( 0.0357143 0.4658719 0.4550688), wk = 0.0030769 k( 118) = ( 0.0267857 0.4766703 0.4413300), wk = 0.0030769 k( 119) = ( 0.0178571 0.4874687 0.4275912), wk = 0.0030769 k( 120) = ( 0.0089286 0.4982670 0.4138525), wk = 0.0030769 k( 121) = ( 0.0000000 0.5090654 0.4001137), wk = 0.0030769 k( 122) = ( 0.0000000 0.5090654 0.4001137), wk = 0.0030769 k( 123) = ( 0.0175673 0.5146121 0.3930566), wk = 0.0030769 k( 124) = ( 0.0351346 0.5201588 0.3859995), wk = 0.0030769 k( 125) = ( 0.0527020 0.5257055 0.3789424), wk = 0.0030769 k( 126) = ( 0.0702693 0.5312522 0.3718853), wk = 0.0030769 k( 127) = ( 0.0878366 0.5367989 0.3648282), wk = 0.0030769 k( 128) = ( 0.1054039 0.5423456 0.3577712), wk = 0.0030769 k( 129) = ( 0.1229713 0.5478923 0.3507141), wk = 0.0030769 k( 130) = ( 0.1405386 0.5534390 0.3436570), wk = 0.0030769 k( 131) = ( 0.1581059 0.5589857 0.3365999), wk = 0.0030769 k( 132) = ( 0.1756732 0.5645325 0.3295428), wk = 0.0030769 k( 133) = ( 0.1932405 0.5700792 0.3224857), wk = 0.0030769 k( 134) = ( 0.2108078 0.5756259 0.3154286), wk = 0.0030769 k( 135) = ( 0.2283752 0.5811726 0.3083715), wk = 0.0030769 k( 136) = ( 0.2459425 0.5867193 0.3013145), wk = 0.0030769 k( 137) = ( 0.2635098 0.5922660 0.2942574), wk = 0.0030769 k( 138) = ( 0.2810771 0.5978127 0.2872003), wk = 0.0030769 k( 139) = ( 0.2986445 0.6033594 0.2801432), wk = 0.0030769 k( 140) = ( 0.3162118 0.6089061 0.2730861), wk = 0.0030769 k( 141) = ( 0.3337791 0.6144528 0.2660290), wk = 0.0030769 k( 142) = ( 0.3337791 0.6144528 0.2660290), wk = 0.0030769 k( 143) = ( 0.3425276 0.6038723 0.2520275), wk = 0.0030769 k( 144) = ( 0.3512760 0.5932917 0.2380260), wk = 0.0030769 k( 145) = ( 0.3600245 0.5827112 0.2240244), wk = 0.0030769 k( 146) = ( 0.3687730 0.5721307 0.2100229), wk = 0.0030769 k( 147) = ( 0.3775214 0.5615501 0.1960214), wk = 0.0030769 k( 148) = ( 0.3862699 0.5509696 0.1820199), wk = 0.0030769 k( 149) = ( 0.3950184 0.5403890 0.1680183), wk = 0.0030769 k( 150) = ( 0.4037668 0.5298085 0.1540168), wk = 0.0030769 k( 151) = ( 0.4125153 0.5192279 0.1400153), wk = 0.0030769 k( 152) = ( 0.4212638 0.5086474 0.1260138), wk = 0.0030769 k( 153) = ( 0.4300122 0.4980669 0.1120122), wk = 0.0030769 k( 154) = ( 0.4387607 0.4874863 0.0980107), wk = 0.0030769 k( 155) = ( 0.4475092 0.4769058 0.0840092), wk = 0.0030769 k( 156) = ( 0.4562577 0.4663252 0.0700076), wk = 0.0030769 k( 157) = ( 0.4650061 0.4557447 0.0560061), wk = 0.0030769 k( 158) = ( 0.4737546 0.4451642 0.0420046), wk = 0.0030769 k( 159) = ( 0.4825031 0.4345836 0.0280031), wk = 0.0030769 k( 160) = ( 0.4912515 0.4240031 0.0140015), wk = 0.0030769 k( 161) = ( 0.5000000 0.4134225 0.0000000), wk = 0.0030769 k( 162) = ( 0.5000000 0.4134225 0.0000000), wk = 0.0030769 k( 163) = ( 0.4848485 0.4008946 0.0000000), wk = 0.0030769 k( 164) = ( 0.4696970 0.3883666 0.0000000), wk = 0.0030769 k( 165) = ( 0.4545455 0.3758387 0.0000000), wk = 0.0030769 k( 166) = ( 0.4393939 0.3633107 0.0000000), wk = 0.0030769 k( 167) = ( 0.4242424 0.3507827 0.0000000), wk = 0.0030769 k( 168) = ( 0.4090909 0.3382548 0.0000000), wk = 0.0030769 k( 169) = ( 0.3939394 0.3257268 0.0000000), wk = 0.0030769 k( 170) = ( 0.3787879 0.3131989 0.0000000), wk = 0.0030769 k( 171) = ( 0.3636364 0.3006709 0.0000000), wk = 0.0030769 k( 172) = ( 0.3484849 0.2881430 0.0000000), wk = 0.0030769 k( 173) = ( 0.3333333 0.2756150 0.0000000), wk = 0.0030769 k( 174) = ( 0.3181818 0.2630871 0.0000000), wk = 0.0030769 k( 175) = ( 0.3030303 0.2505591 0.0000000), wk = 0.0030769 k( 176) = ( 0.2878788 0.2380312 0.0000000), wk = 0.0030769 k( 177) = ( 0.2727273 0.2255032 0.0000000), wk = 0.0030769 k( 178) = ( 0.2575758 0.2129752 0.0000000), wk = 0.0030769 k( 179) = ( 0.2424242 0.2004473 0.0000000), wk = 0.0030769 k( 180) = ( 0.2272727 0.1879193 0.0000000), wk = 0.0030769 k( 181) = ( 0.2121212 0.1753914 0.0000000), wk = 0.0030769 k( 182) = ( 0.1969697 0.1628634 0.0000000), wk = 0.0030769 k( 183) = ( 0.1818182 0.1503355 0.0000000), wk = 0.0030769 k( 184) = ( 0.1666667 0.1378075 0.0000000), wk = 0.0030769 k( 185) = ( 0.1515151 0.1252796 0.0000000), wk = 0.0030769 k( 186) = ( 0.1363636 0.1127516 0.0000000), wk = 0.0030769 k( 187) = ( 0.1212121 0.1002236 0.0000000), wk = 0.0030769 k( 188) = ( 0.1060606 0.0876957 0.0000000), wk = 0.0030769 k( 189) = ( 0.0909091 0.0751677 0.0000000), wk = 0.0030769 k( 190) = ( 0.0757576 0.0626398 0.0000000), wk = 0.0030769 k( 191) = ( 0.0606061 0.0501118 0.0000000), wk = 0.0030769 k( 192) = ( 0.0454546 0.0375839 0.0000000), wk = 0.0030769 k( 193) = ( 0.0303030 0.0250559 0.0000000), wk = 0.0030769 k( 194) = ( 0.0151515 0.0125280 0.0000000), wk = 0.0030769 k( 195) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 196) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 197) = ( 0.0088721 -0.0107300 0.0136518), wk = 0.0030769 k( 198) = ( 0.0177442 -0.0214601 0.0273037), wk = 0.0030769 k( 199) = ( 0.0266162 -0.0321901 0.0409555), wk = 0.0030769 k( 200) = ( 0.0354883 -0.0429202 0.0546074), wk = 0.0030769 k( 201) = ( 0.0443604 -0.0536502 0.0682593), wk = 0.0030769 k( 202) = ( 0.0532325 -0.0643802 0.0819111), wk = 0.0030769 k( 203) = ( 0.0621046 -0.0751103 0.0955630), wk = 0.0030769 k( 204) = ( 0.0709767 -0.0858403 0.1092148), wk = 0.0030769 k( 205) = ( 0.0798487 -0.0965704 0.1228667), wk = 0.0030769 k( 206) = ( 0.0887208 -0.1073004 0.1365185), wk = 0.0030769 k( 207) = ( 0.0975929 -0.1180304 0.1501704), wk = 0.0030769 k( 208) = ( 0.1064650 -0.1287605 0.1638222), wk = 0.0030769 k( 209) = ( 0.1153371 -0.1394905 0.1774741), wk = 0.0030769 k( 210) = ( 0.1242091 -0.1502206 0.1911259), wk = 0.0030769 k( 211) = ( 0.1330812 -0.1609506 0.2047778), wk = 0.0030769 k( 212) = ( 0.1419533 -0.1716807 0.2184296), wk = 0.0030769 k( 213) = ( 0.1508254 -0.1824107 0.2320815), wk = 0.0030769 k( 214) = ( 0.1596975 -0.1931407 0.2457333), wk = 0.0030769 k( 215) = ( 0.1685696 -0.2038708 0.2593852), wk = 0.0030769 k( 216) = ( 0.1774416 -0.2146008 0.2730370), wk = 0.0030769 k( 217) = ( 0.1863137 -0.2253309 0.2866889), wk = 0.0030769 k( 218) = ( 0.1951858 -0.2360609 0.3003407), wk = 0.0030769 k( 219) = ( 0.2040579 -0.2467909 0.3139926), wk = 0.0030769 k( 220) = ( 0.2129300 -0.2575210 0.3276444), wk = 0.0030769 k( 221) = ( 0.2218020 -0.2682510 0.3412963), wk = 0.0030769 k( 222) = ( 0.2306741 -0.2789811 0.3549481), wk = 0.0030769 k( 223) = ( 0.2395462 -0.2897111 0.3686000), wk = 0.0030769 k( 224) = ( 0.2484183 -0.3004412 0.3822518), wk = 0.0030769 k( 225) = ( 0.2572904 -0.3111712 0.3959037), wk = 0.0030769 k( 226) = ( 0.2661624 -0.3219012 0.4095555), wk = 0.0030769 k( 227) = ( 0.2750345 -0.3326313 0.4232074), wk = 0.0030769 k( 228) = ( 0.2839066 -0.3433613 0.4368592), wk = 0.0030769 k( 229) = ( 0.2927787 -0.3540913 0.4505111), wk = 0.0030769 k( 230) = ( 0.3016508 -0.3648214 0.4641629), wk = 0.0030769 k( 231) = ( 0.3105229 -0.3755514 0.4778148), wk = 0.0030769 k( 232) = ( 0.3193949 -0.3862815 0.4914666), wk = 0.0030769 k( 233) = ( 0.3282670 -0.3970115 0.5051185), wk = 0.0030769 k( 234) = ( 0.3371391 -0.4077416 0.5187703), wk = 0.0030769 k( 235) = ( 0.3371391 -0.4077416 0.5187703), wk = 0.0030769 k( 236) = ( 0.3452821 -0.3921366 0.5120661), wk = 0.0030769 k( 237) = ( 0.3534252 -0.3765317 0.5053619), wk = 0.0030769 k( 238) = ( 0.3615682 -0.3609268 0.4986576), wk = 0.0030769 k( 239) = ( 0.3697113 -0.3453218 0.4919534), wk = 0.0030769 k( 240) = ( 0.3778543 -0.3297169 0.4852492), wk = 0.0030769 k( 241) = ( 0.3859974 -0.3141119 0.4785449), wk = 0.0030769 k( 242) = ( 0.3941404 -0.2985070 0.4718407), wk = 0.0030769 k( 243) = ( 0.4022835 -0.2829021 0.4651365), wk = 0.0030769 k( 244) = ( 0.4104265 -0.2672971 0.4584322), wk = 0.0030769 k( 245) = ( 0.4185696 -0.2516922 0.4517280), wk = 0.0030769 k( 246) = ( 0.4267126 -0.2360873 0.4450238), wk = 0.0030769 k( 247) = ( 0.4348556 -0.2204823 0.4383196), wk = 0.0030769 k( 248) = ( 0.4429987 -0.2048774 0.4316153), wk = 0.0030769 k( 249) = ( 0.4511417 -0.1892725 0.4249111), wk = 0.0030769 k( 250) = ( 0.4592848 -0.1736675 0.4182068), wk = 0.0030769 k( 251) = ( 0.4674278 -0.1580626 0.4115026), wk = 0.0030769 k( 252) = ( 0.4755709 -0.1424576 0.4047984), wk = 0.0030769 k( 253) = ( 0.4837139 -0.1268527 0.3980942), wk = 0.0030769 k( 254) = ( 0.4918570 -0.1112478 0.3913899), wk = 0.0030769 k( 255) = ( 0.5000000 -0.0956428 0.3846857), wk = 0.0030769 k( 256) = ( 0.5000000 -0.0956428 0.3846857), wk = 0.0030769 k( 257) = ( 0.4913793 -0.0852168 0.3984827), wk = 0.0030769 k( 258) = ( 0.4827586 -0.0747908 0.4122797), wk = 0.0030769 k( 259) = ( 0.4741379 -0.0643648 0.4260768), wk = 0.0030769 k( 260) = ( 0.4655172 -0.0539388 0.4398738), wk = 0.0030769 k( 261) = ( 0.4568966 -0.0435128 0.4536708), wk = 0.0030769 k( 262) = ( 0.4482759 -0.0330868 0.4674678), wk = 0.0030769 k( 263) = ( 0.4396552 -0.0226608 0.4812649), wk = 0.0030769 k( 264) = ( 0.4310345 -0.0122348 0.4950619), wk = 0.0030769 k( 265) = ( 0.4224138 -0.0018088 0.5088589), wk = 0.0030769 k( 266) = ( 0.4137931 0.0086172 0.5226559), wk = 0.0030769 k( 267) = ( 0.4051724 0.0190432 0.5364530), wk = 0.0030769 k( 268) = ( 0.3965517 0.0294692 0.5502500), wk = 0.0030769 k( 269) = ( 0.3879310 0.0398952 0.5640470), wk = 0.0030769 k( 270) = ( 0.3793103 0.0503212 0.5778440), wk = 0.0030769 k( 271) = ( 0.3706897 0.0607472 0.5916410), wk = 0.0030769 k( 272) = ( 0.3620690 0.0711732 0.6054381), wk = 0.0030769 k( 273) = ( 0.3534483 0.0815992 0.6192351), wk = 0.0030769 k( 274) = ( 0.3448276 0.0920252 0.6330321), wk = 0.0030769 k( 275) = ( 0.3362069 0.1024512 0.6468291), wk = 0.0030769 k( 276) = ( 0.3275862 0.1128772 0.6606262), wk = 0.0030769 k( 277) = ( 0.3189655 0.1233032 0.6744232), wk = 0.0030769 k( 278) = ( 0.3103448 0.1337292 0.6882202), wk = 0.0030769 k( 279) = ( 0.3017241 0.1441552 0.7020172), wk = 0.0030769 k( 280) = ( 0.2931034 0.1545812 0.7158143), wk = 0.0030769 k( 281) = ( 0.2844828 0.1650072 0.7296113), wk = 0.0030769 k( 282) = ( 0.2758621 0.1754333 0.7434083), wk = 0.0030769 k( 283) = ( 0.2672414 0.1858593 0.7572053), wk = 0.0030769 k( 284) = ( 0.2586207 0.1962853 0.7710023), wk = 0.0030769 k( 285) = ( 0.2500000 0.2067113 0.7847994), wk = 0.0030769 k( 286) = ( 0.1709182 -0.2067113 0.7847994), wk = 0.0030769 k( 287) = ( 0.1796667 -0.2172918 0.7707978), wk = 0.0030769 k( 288) = ( 0.1884151 -0.2278723 0.7567963), wk = 0.0030769 k( 289) = ( 0.1971636 -0.2384529 0.7427948), wk = 0.0030769 k( 290) = ( 0.2059121 -0.2490334 0.7287933), wk = 0.0030769 k( 291) = ( 0.2146605 -0.2596140 0.7147917), wk = 0.0030769 k( 292) = ( 0.2234090 -0.2701945 0.7007902), wk = 0.0030769 k( 293) = ( 0.2321575 -0.2807751 0.6867887), wk = 0.0030769 k( 294) = ( 0.2409059 -0.2913556 0.6727872), wk = 0.0030769 k( 295) = ( 0.2496544 -0.3019361 0.6587856), wk = 0.0030769 k( 296) = ( 0.2584029 -0.3125167 0.6447841), wk = 0.0030769 k( 297) = ( 0.2671513 -0.3230972 0.6307826), wk = 0.0030769 k( 298) = ( 0.2758998 -0.3336778 0.6167810), wk = 0.0030769 k( 299) = ( 0.2846483 -0.3442583 0.6027795), wk = 0.0030769 k( 300) = ( 0.2933967 -0.3548389 0.5887780), wk = 0.0030769 k( 301) = ( 0.3021452 -0.3654194 0.5747765), wk = 0.0030769 k( 302) = ( 0.3108937 -0.3759999 0.5607749), wk = 0.0030769 k( 303) = ( 0.3196422 -0.3865805 0.5467734), wk = 0.0030769 k( 304) = ( 0.3283906 -0.3971610 0.5327719), wk = 0.0030769 k( 305) = ( 0.3371391 -0.4077416 0.5187703), wk = 0.0030769 k( 306) = ( 0.6628609 0.2164559 0.2506010), wk = 0.0030769 k( 307) = ( 0.6542893 0.2268225 0.2374115), wk = 0.0030769 k( 308) = ( 0.6457177 0.2371892 0.2242220), wk = 0.0030769 k( 309) = ( 0.6371460 0.2475559 0.2110325), wk = 0.0030769 k( 310) = ( 0.6285744 0.2579225 0.1978429), wk = 0.0030769 k( 311) = ( 0.6200028 0.2682892 0.1846534), wk = 0.0030769 k( 312) = ( 0.6114312 0.2786559 0.1714639), wk = 0.0030769 k( 313) = ( 0.6028595 0.2890225 0.1582743), wk = 0.0030769 k( 314) = ( 0.5942879 0.2993892 0.1450848), wk = 0.0030769 k( 315) = ( 0.5857163 0.3097559 0.1318953), wk = 0.0030769 k( 316) = ( 0.5771446 0.3201225 0.1187058), wk = 0.0030769 k( 317) = ( 0.5685730 0.3304892 0.1055162), wk = 0.0030769 k( 318) = ( 0.5600014 0.3408559 0.0923267), wk = 0.0030769 k( 319) = ( 0.5514298 0.3512225 0.0791372), wk = 0.0030769 k( 320) = ( 0.5428581 0.3615892 0.0659476), wk = 0.0030769 k( 321) = ( 0.5342865 0.3719559 0.0527581), wk = 0.0030769 k( 322) = ( 0.5257149 0.3823225 0.0395686), wk = 0.0030769 k( 323) = ( 0.5171433 0.3926892 0.0263791), wk = 0.0030769 k( 324) = ( 0.5085716 0.4030559 0.0131895), wk = 0.0030769 k( 325) = ( 0.5000000 0.4134225 0.0000000), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( -0.0087837 0.0087837 0.0087837), wk = 0.0030769 k( 3) = ( -0.0175673 0.0175673 0.0175673), wk = 0.0030769 k( 4) = ( -0.0263510 0.0263510 0.0263510), wk = 0.0030769 k( 5) = ( -0.0351346 0.0351346 0.0351346), wk = 0.0030769 k( 6) = ( -0.0439183 0.0439183 0.0439183), wk = 0.0030769 k( 7) = ( -0.0527020 0.0527020 0.0527020), wk = 0.0030769 k( 8) = ( -0.0614856 0.0614856 0.0614856), wk = 0.0030769 k( 9) = ( -0.0702693 0.0702693 0.0702693), wk = 0.0030769 k( 10) = ( -0.0790529 0.0790529 0.0790529), wk = 0.0030769 k( 11) = ( -0.0878366 0.0878366 0.0878366), wk = 0.0030769 k( 12) = ( -0.0966203 0.0966203 0.0966203), wk = 0.0030769 k( 13) = ( -0.1054039 0.1054039 0.1054039), wk = 0.0030769 k( 14) = ( -0.1141876 0.1141876 0.1141876), wk = 0.0030769 k( 15) = ( -0.1229713 0.1229713 0.1229713), wk = 0.0030769 k( 16) = ( -0.1317549 0.1317549 0.1317549), wk = 0.0030769 k( 17) = ( -0.1405386 0.1405386 0.1405386), wk = 0.0030769 k( 18) = ( -0.1493222 0.1493222 0.1493222), wk = 0.0030769 k( 19) = ( -0.1581059 0.1581059 0.1581059), wk = 0.0030769 k( 20) = ( -0.1668895 0.1668895 0.1668896), wk = 0.0030769 k( 21) = ( -0.1756732 0.1756732 0.1756732), wk = 0.0030769 k( 22) = ( -0.1844569 0.1844569 0.1844569), wk = 0.0030769 k( 23) = ( -0.1932405 0.1932405 0.1932405), wk = 0.0030769 k( 24) = ( -0.2020242 0.2020242 0.2020242), wk = 0.0030769 k( 25) = ( -0.2108078 0.2108078 0.2108078), wk = 0.0030769 k( 26) = ( -0.2195915 0.2195915 0.2195915), wk = 0.0030769 k( 27) = ( -0.2283752 0.2283752 0.2283752), wk = 0.0030769 k( 28) = ( -0.2371588 0.2371588 0.2371588), wk = 0.0030769 k( 29) = ( -0.2459425 0.2459425 0.2459425), wk = 0.0030769 k( 30) = ( -0.2547261 0.2547261 0.2547261), wk = 0.0030769 k( 31) = ( -0.2635098 0.2635098 0.2635098), wk = 0.0030769 k( 32) = ( -0.2722935 0.2722935 0.2722935), wk = 0.0030769 k( 33) = ( -0.2810771 0.2810771 0.2810771), wk = 0.0030769 k( 34) = ( -0.2898608 0.2898608 0.2898608), wk = 0.0030769 k( 35) = ( -0.2986445 0.2986445 0.2986445), wk = 0.0030769 k( 36) = ( -0.3074281 0.3074281 0.3074281), wk = 0.0030769 k( 37) = ( -0.3162118 0.3162118 0.3162118), wk = 0.0030769 k( 38) = ( -0.3249954 0.3249954 0.3249954), wk = 0.0030769 k( 39) = ( -0.3337791 0.3337791 0.3337791), wk = 0.0030769 k( 40) = ( -0.3337791 0.3337791 0.3337791), wk = 0.0030769 k( 41) = ( -0.3252075 0.3252075 0.3423507), wk = 0.0030769 k( 42) = ( -0.3166358 0.3166358 0.3509223), wk = 0.0030769 k( 43) = ( -0.3080642 0.3080642 0.3594940), wk = 0.0030769 k( 44) = ( -0.2994926 0.2994926 0.3680656), wk = 0.0030769 k( 45) = ( -0.2909210 0.2909210 0.3766372), wk = 0.0030769 k( 46) = ( -0.2823493 0.2823493 0.3852089), wk = 0.0030769 k( 47) = ( -0.2737777 0.2737777 0.3937805), wk = 0.0030769 k( 48) = ( -0.2652061 0.2652061 0.4023521), wk = 0.0030769 k( 49) = ( -0.2566345 0.2566344 0.4109237), wk = 0.0030769 k( 50) = ( -0.2480628 0.2480628 0.4194954), wk = 0.0030769 k( 51) = ( -0.2394912 0.2394912 0.4280670), wk = 0.0030769 k( 52) = ( -0.2309196 0.2309196 0.4366386), wk = 0.0030769 k( 53) = ( -0.2223479 0.2223479 0.4452102), wk = 0.0030769 k( 54) = ( -0.2137763 0.2137763 0.4537819), wk = 0.0030769 k( 55) = ( -0.2052047 0.2052047 0.4623535), wk = 0.0030769 k( 56) = ( -0.1966331 0.1966331 0.4709251), wk = 0.0030769 k( 57) = ( -0.1880614 0.1880614 0.4794968), wk = 0.0030769 k( 58) = ( -0.1794898 0.1794898 0.4880684), wk = 0.0030769 k( 59) = ( -0.1709182 0.1709182 0.4966400), wk = 0.0030769 k( 60) = ( -0.1709182 0.1709182 0.4966400), wk = 0.0030769 k( 61) = ( -0.1587097 0.1587097 0.4968800), wk = 0.0030769 k( 62) = ( -0.1465013 0.1465013 0.4971200), wk = 0.0030769 k( 63) = ( -0.1342929 0.1342929 0.4973600), wk = 0.0030769 k( 64) = ( -0.1220844 0.1220844 0.4976000), wk = 0.0030769 k( 65) = ( -0.1098760 0.1098760 0.4978400), wk = 0.0030769 k( 66) = ( -0.0976675 0.0976675 0.4980800), wk = 0.0030769 k( 67) = ( -0.0854591 0.0854591 0.4983200), wk = 0.0030769 k( 68) = ( -0.0732507 0.0732507 0.4985600), wk = 0.0030769 k( 69) = ( -0.0610422 0.0610422 0.4988000), wk = 0.0030769 k( 70) = ( -0.0488338 0.0488338 0.4990400), wk = 0.0030769 k( 71) = ( -0.0366253 0.0366253 0.4992800), wk = 0.0030769 k( 72) = ( -0.0244169 0.0244169 0.4995200), wk = 0.0030769 k( 73) = ( -0.0122084 0.0122084 0.4997600), wk = 0.0030769 k( 74) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 75) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 76) = ( 0.0147059 0.0147059 0.4852941), wk = 0.0030769 k( 77) = ( 0.0294118 0.0294118 0.4705882), wk = 0.0030769 k( 78) = ( 0.0441177 0.0441177 0.4558823), wk = 0.0030769 k( 79) = ( 0.0588235 0.0588235 0.4411765), wk = 0.0030769 k( 80) = ( 0.0735294 0.0735294 0.4264706), wk = 0.0030769 k( 81) = ( 0.0882353 0.0882353 0.4117647), wk = 0.0030769 k( 82) = ( 0.1029412 0.1029412 0.3970588), wk = 0.0030769 k( 83) = ( 0.1176471 0.1176471 0.3823529), wk = 0.0030769 k( 84) = ( 0.1323529 0.1323529 0.3676471), wk = 0.0030769 k( 85) = ( 0.1470588 0.1470588 0.3529412), wk = 0.0030769 k( 86) = ( 0.1617647 0.1617647 0.3382353), wk = 0.0030769 k( 87) = ( 0.1764706 0.1764706 0.3235294), wk = 0.0030769 k( 88) = ( 0.1911765 0.1911765 0.3088235), wk = 0.0030769 k( 89) = ( 0.2058823 0.2058823 0.2941176), wk = 0.0030769 k( 90) = ( 0.2205882 0.2205882 0.2794118), wk = 0.0030769 k( 91) = ( 0.2352941 0.2352941 0.2647059), wk = 0.0030769 k( 92) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 93) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 94) = ( 0.2410714 0.2589286 0.2410714), wk = 0.0030769 k( 95) = ( 0.2321429 0.2678571 0.2321429), wk = 0.0030769 k( 96) = ( 0.2232143 0.2767857 0.2232143), wk = 0.0030769 k( 97) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0030769 k( 98) = ( 0.2053571 0.2946429 0.2053571), wk = 0.0030769 k( 99) = ( 0.1964286 0.3035714 0.1964286), wk = 0.0030769 k( 100) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0030769 k( 101) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0030769 k( 102) = ( 0.1696429 0.3303571 0.1696429), wk = 0.0030769 k( 103) = ( 0.1607143 0.3392857 0.1607143), wk = 0.0030769 k( 104) = ( 0.1517857 0.3482143 0.1517857), wk = 0.0030769 k( 105) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0030769 k( 106) = ( 0.1339286 0.3660714 0.1339286), wk = 0.0030769 k( 107) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030769 k( 108) = ( 0.1160714 0.3839286 0.1160714), wk = 0.0030769 k( 109) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0030769 k( 110) = ( 0.0982143 0.4017857 0.0982143), wk = 0.0030769 k( 111) = ( 0.0892857 0.4107143 0.0892857), wk = 0.0030769 k( 112) = ( 0.0803571 0.4196429 0.0803571), wk = 0.0030769 k( 113) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0030769 k( 114) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0030769 k( 115) = ( 0.0535714 0.4464286 0.0535714), wk = 0.0030769 k( 116) = ( 0.0446429 0.4553571 0.0446429), wk = 0.0030769 k( 117) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0030769 k( 118) = ( 0.0267857 0.4732143 0.0267857), wk = 0.0030769 k( 119) = ( 0.0178571 0.4821429 0.0178571), wk = 0.0030769 k( 120) = ( 0.0089286 0.4910714 0.0089286), wk = 0.0030769 k( 121) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 122) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 123) = ( 0.0175673 0.5087485 -0.0175673), wk = 0.0030769 k( 124) = ( 0.0351346 0.5174969 -0.0351346), wk = 0.0030769 k( 125) = ( 0.0527020 0.5262454 -0.0527020), wk = 0.0030769 k( 126) = ( 0.0702693 0.5349939 -0.0702693), wk = 0.0030769 k( 127) = ( 0.0878366 0.5437423 -0.0878366), wk = 0.0030769 k( 128) = ( 0.1054039 0.5524908 -0.1054039), wk = 0.0030769 k( 129) = ( 0.1229713 0.5612393 -0.1229713), wk = 0.0030769 k( 130) = ( 0.1405386 0.5699878 -0.1405386), wk = 0.0030769 k( 131) = ( 0.1581059 0.5787362 -0.1581059), wk = 0.0030769 k( 132) = ( 0.1756732 0.5874847 -0.1756732), wk = 0.0030769 k( 133) = ( 0.1932405 0.5962332 -0.1932405), wk = 0.0030769 k( 134) = ( 0.2108078 0.6049816 -0.2108078), wk = 0.0030769 k( 135) = ( 0.2283752 0.6137301 -0.2283752), wk = 0.0030769 k( 136) = ( 0.2459425 0.6224786 -0.2459425), wk = 0.0030769 k( 137) = ( 0.2635098 0.6312270 -0.2635098), wk = 0.0030769 k( 138) = ( 0.2810771 0.6399755 -0.2810771), wk = 0.0030769 k( 139) = ( 0.2986445 0.6487240 -0.2986445), wk = 0.0030769 k( 140) = ( 0.3162118 0.6574724 -0.3162118), wk = 0.0030769 k( 141) = ( 0.3337791 0.6662209 -0.3337791), wk = 0.0030769 k( 142) = ( 0.3337791 0.6662209 -0.3337791), wk = 0.0030769 k( 143) = ( 0.3425276 0.6574724 -0.3425276), wk = 0.0030769 k( 144) = ( 0.3512760 0.6487240 -0.3512760), wk = 0.0030769 k( 145) = ( 0.3600245 0.6399755 -0.3600245), wk = 0.0030769 k( 146) = ( 0.3687730 0.6312270 -0.3687730), wk = 0.0030769 k( 147) = ( 0.3775214 0.6224786 -0.3775214), wk = 0.0030769 k( 148) = ( 0.3862699 0.6137301 -0.3862699), wk = 0.0030769 k( 149) = ( 0.3950184 0.6049816 -0.3950184), wk = 0.0030769 k( 150) = ( 0.4037668 0.5962332 -0.4037668), wk = 0.0030769 k( 151) = ( 0.4125153 0.5874847 -0.4125153), wk = 0.0030769 k( 152) = ( 0.4212638 0.5787362 -0.4212638), wk = 0.0030769 k( 153) = ( 0.4300122 0.5699877 -0.4300123), wk = 0.0030769 k( 154) = ( 0.4387607 0.5612393 -0.4387607), wk = 0.0030769 k( 155) = ( 0.4475092 0.5524908 -0.4475092), wk = 0.0030769 k( 156) = ( 0.4562577 0.5437423 -0.4562577), wk = 0.0030769 k( 157) = ( 0.4650061 0.5349939 -0.4650061), wk = 0.0030769 k( 158) = ( 0.4737546 0.5262454 -0.4737546), wk = 0.0030769 k( 159) = ( 0.4825031 0.5174969 -0.4825031), wk = 0.0030769 k( 160) = ( 0.4912515 0.5087485 -0.4912515), wk = 0.0030769 k( 161) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 162) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 163) = ( 0.4848485 0.4848485 -0.4848485), wk = 0.0030769 k( 164) = ( 0.4696970 0.4696970 -0.4696970), wk = 0.0030769 k( 165) = ( 0.4545455 0.4545454 -0.4545455), wk = 0.0030769 k( 166) = ( 0.4393939 0.4393939 -0.4393939), wk = 0.0030769 k( 167) = ( 0.4242424 0.4242424 -0.4242424), wk = 0.0030769 k( 168) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0030769 k( 169) = ( 0.3939394 0.3939394 -0.3939394), wk = 0.0030769 k( 170) = ( 0.3787879 0.3787879 -0.3787879), wk = 0.0030769 k( 171) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0030769 k( 172) = ( 0.3484849 0.3484848 -0.3484849), wk = 0.0030769 k( 173) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0030769 k( 174) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0030769 k( 175) = ( 0.3030303 0.3030303 -0.3030303), wk = 0.0030769 k( 176) = ( 0.2878788 0.2878788 -0.2878788), wk = 0.0030769 k( 177) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0030769 k( 178) = ( 0.2575758 0.2575758 -0.2575758), wk = 0.0030769 k( 179) = ( 0.2424242 0.2424242 -0.2424242), wk = 0.0030769 k( 180) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0030769 k( 181) = ( 0.2121212 0.2121212 -0.2121212), wk = 0.0030769 k( 182) = ( 0.1969697 0.1969697 -0.1969697), wk = 0.0030769 k( 183) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0030769 k( 184) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0030769 k( 185) = ( 0.1515151 0.1515151 -0.1515151), wk = 0.0030769 k( 186) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0030769 k( 187) = ( 0.1212121 0.1212121 -0.1212121), wk = 0.0030769 k( 188) = ( 0.1060606 0.1060606 -0.1060606), wk = 0.0030769 k( 189) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0030769 k( 190) = ( 0.0757576 0.0757576 -0.0757576), wk = 0.0030769 k( 191) = ( 0.0606061 0.0606061 -0.0606061), wk = 0.0030769 k( 192) = ( 0.0454546 0.0454545 -0.0454545), wk = 0.0030769 k( 193) = ( 0.0303030 0.0303030 -0.0303030), wk = 0.0030769 k( 194) = ( 0.0151515 0.0151515 -0.0151515), wk = 0.0030769 k( 195) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 196) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 197) = ( 0.0088721 -0.0088721 0.0088721), wk = 0.0030769 k( 198) = ( 0.0177442 -0.0177442 0.0177442), wk = 0.0030769 k( 199) = ( 0.0266162 -0.0266162 0.0266162), wk = 0.0030769 k( 200) = ( 0.0354883 -0.0354883 0.0354883), wk = 0.0030769 k( 201) = ( 0.0443604 -0.0443604 0.0443604), wk = 0.0030769 k( 202) = ( 0.0532325 -0.0532325 0.0532325), wk = 0.0030769 k( 203) = ( 0.0621046 -0.0621046 0.0621046), wk = 0.0030769 k( 204) = ( 0.0709767 -0.0709766 0.0709767), wk = 0.0030769 k( 205) = ( 0.0798487 -0.0798487 0.0798487), wk = 0.0030769 k( 206) = ( 0.0887208 -0.0887208 0.0887208), wk = 0.0030769 k( 207) = ( 0.0975929 -0.0975929 0.0975929), wk = 0.0030769 k( 208) = ( 0.1064650 -0.1064650 0.1064650), wk = 0.0030769 k( 209) = ( 0.1153371 -0.1153371 0.1153371), wk = 0.0030769 k( 210) = ( 0.1242091 -0.1242091 0.1242091), wk = 0.0030769 k( 211) = ( 0.1330812 -0.1330812 0.1330812), wk = 0.0030769 k( 212) = ( 0.1419533 -0.1419533 0.1419533), wk = 0.0030769 k( 213) = ( 0.1508254 -0.1508254 0.1508254), wk = 0.0030769 k( 214) = ( 0.1596975 -0.1596975 0.1596975), wk = 0.0030769 k( 215) = ( 0.1685696 -0.1685695 0.1685695), wk = 0.0030769 k( 216) = ( 0.1774416 -0.1774416 0.1774416), wk = 0.0030769 k( 217) = ( 0.1863137 -0.1863137 0.1863137), wk = 0.0030769 k( 218) = ( 0.1951858 -0.1951858 0.1951858), wk = 0.0030769 k( 219) = ( 0.2040579 -0.2040579 0.2040579), wk = 0.0030769 k( 220) = ( 0.2129300 -0.2129300 0.2129299), wk = 0.0030769 k( 221) = ( 0.2218020 -0.2218020 0.2218020), wk = 0.0030769 k( 222) = ( 0.2306741 -0.2306741 0.2306741), wk = 0.0030769 k( 223) = ( 0.2395462 -0.2395462 0.2395462), wk = 0.0030769 k( 224) = ( 0.2484183 -0.2484183 0.2484183), wk = 0.0030769 k( 225) = ( 0.2572904 -0.2572904 0.2572904), wk = 0.0030769 k( 226) = ( 0.2661624 -0.2661624 0.2661624), wk = 0.0030769 k( 227) = ( 0.2750345 -0.2750345 0.2750345), wk = 0.0030769 k( 228) = ( 0.2839066 -0.2839066 0.2839066), wk = 0.0030769 k( 229) = ( 0.2927787 -0.2927787 0.2927787), wk = 0.0030769 k( 230) = ( 0.3016508 -0.3016508 0.3016508), wk = 0.0030769 k( 231) = ( 0.3105229 -0.3105228 0.3105229), wk = 0.0030769 k( 232) = ( 0.3193949 -0.3193949 0.3193949), wk = 0.0030769 k( 233) = ( 0.3282670 -0.3282670 0.3282670), wk = 0.0030769 k( 234) = ( 0.3371391 -0.3371391 0.3371391), wk = 0.0030769 k( 235) = ( 0.3371391 -0.3371391 0.3371391), wk = 0.0030769 k( 236) = ( 0.3452821 -0.3202821 0.3202821), wk = 0.0030769 k( 237) = ( 0.3534252 -0.3034252 0.3034252), wk = 0.0030769 k( 238) = ( 0.3615682 -0.2865682 0.2865682), wk = 0.0030769 k( 239) = ( 0.3697113 -0.2697113 0.2697113), wk = 0.0030769 k( 240) = ( 0.3778543 -0.2528543 0.2528543), wk = 0.0030769 k( 241) = ( 0.3859974 -0.2359974 0.2359974), wk = 0.0030769 k( 242) = ( 0.3941404 -0.2191404 0.2191404), wk = 0.0030769 k( 243) = ( 0.4022835 -0.2022835 0.2022835), wk = 0.0030769 k( 244) = ( 0.4104265 -0.1854265 0.1854265), wk = 0.0030769 k( 245) = ( 0.4185696 -0.1685695 0.1685695), wk = 0.0030769 k( 246) = ( 0.4267126 -0.1517126 0.1517126), wk = 0.0030769 k( 247) = ( 0.4348556 -0.1348556 0.1348556), wk = 0.0030769 k( 248) = ( 0.4429987 -0.1179987 0.1179987), wk = 0.0030769 k( 249) = ( 0.4511417 -0.1011417 0.1011417), wk = 0.0030769 k( 250) = ( 0.4592848 -0.0842848 0.0842848), wk = 0.0030769 k( 251) = ( 0.4674278 -0.0674278 0.0674278), wk = 0.0030769 k( 252) = ( 0.4755709 -0.0505709 0.0505709), wk = 0.0030769 k( 253) = ( 0.4837139 -0.0337139 0.0337139), wk = 0.0030769 k( 254) = ( 0.4918570 -0.0168570 0.0168569), wk = 0.0030769 k( 255) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030769 k( 256) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030769 k( 257) = ( 0.4913793 0.0086207 0.0086207), wk = 0.0030769 k( 258) = ( 0.4827586 0.0172414 0.0172414), wk = 0.0030769 k( 259) = ( 0.4741379 0.0258621 0.0258621), wk = 0.0030769 k( 260) = ( 0.4655172 0.0344828 0.0344828), wk = 0.0030769 k( 261) = ( 0.4568966 0.0431035 0.0431034), wk = 0.0030769 k( 262) = ( 0.4482759 0.0517241 0.0517241), wk = 0.0030769 k( 263) = ( 0.4396552 0.0603448 0.0603448), wk = 0.0030769 k( 264) = ( 0.4310345 0.0689655 0.0689655), wk = 0.0030769 k( 265) = ( 0.4224138 0.0775862 0.0775862), wk = 0.0030769 k( 266) = ( 0.4137931 0.0862069 0.0862069), wk = 0.0030769 k( 267) = ( 0.4051724 0.0948276 0.0948276), wk = 0.0030769 k( 268) = ( 0.3965517 0.1034483 0.1034483), wk = 0.0030769 k( 269) = ( 0.3879310 0.1120690 0.1120690), wk = 0.0030769 k( 270) = ( 0.3793103 0.1206897 0.1206897), wk = 0.0030769 k( 271) = ( 0.3706897 0.1293103 0.1293103), wk = 0.0030769 k( 272) = ( 0.3620690 0.1379310 0.1379310), wk = 0.0030769 k( 273) = ( 0.3534483 0.1465517 0.1465517), wk = 0.0030769 k( 274) = ( 0.3448276 0.1551724 0.1551724), wk = 0.0030769 k( 275) = ( 0.3362069 0.1637931 0.1637931), wk = 0.0030769 k( 276) = ( 0.3275862 0.1724138 0.1724138), wk = 0.0030769 k( 277) = ( 0.3189655 0.1810345 0.1810345), wk = 0.0030769 k( 278) = ( 0.3103448 0.1896552 0.1896552), wk = 0.0030769 k( 279) = ( 0.3017241 0.1982759 0.1982759), wk = 0.0030769 k( 280) = ( 0.2931034 0.2068966 0.2068966), wk = 0.0030769 k( 281) = ( 0.2844828 0.2155172 0.2155172), wk = 0.0030769 k( 282) = ( 0.2758621 0.2241379 0.2241379), wk = 0.0030769 k( 283) = ( 0.2672414 0.2327586 0.2327586), wk = 0.0030769 k( 284) = ( 0.2586207 0.2413793 0.2413793), wk = 0.0030769 k( 285) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 286) = ( 0.1709182 -0.1709182 0.5033600), wk = 0.0030769 k( 287) = ( 0.1796667 -0.1796667 0.4946115), wk = 0.0030769 k( 288) = ( 0.1884151 -0.1884151 0.4858631), wk = 0.0030769 k( 289) = ( 0.1971636 -0.1971636 0.4771146), wk = 0.0030769 k( 290) = ( 0.2059121 -0.2059121 0.4683661), wk = 0.0030769 k( 291) = ( 0.2146605 -0.2146605 0.4596176), wk = 0.0030769 k( 292) = ( 0.2234090 -0.2234090 0.4508692), wk = 0.0030769 k( 293) = ( 0.2321575 -0.2321575 0.4421207), wk = 0.0030769 k( 294) = ( 0.2409059 -0.2409059 0.4333722), wk = 0.0030769 k( 295) = ( 0.2496544 -0.2496544 0.4246238), wk = 0.0030769 k( 296) = ( 0.2584029 -0.2584029 0.4158753), wk = 0.0030769 k( 297) = ( 0.2671513 -0.2671513 0.4071268), wk = 0.0030769 k( 298) = ( 0.2758998 -0.2758998 0.3983784), wk = 0.0030769 k( 299) = ( 0.2846483 -0.2846483 0.3896299), wk = 0.0030769 k( 300) = ( 0.2933967 -0.2933967 0.3808814), wk = 0.0030769 k( 301) = ( 0.3021452 -0.3021452 0.3721330), wk = 0.0030769 k( 302) = ( 0.3108937 -0.3108937 0.3633845), wk = 0.0030769 k( 303) = ( 0.3196422 -0.3196421 0.3546360), wk = 0.0030769 k( 304) = ( 0.3283906 -0.3283906 0.3458876), wk = 0.0030769 k( 305) = ( 0.3371391 -0.3371391 0.3371391), wk = 0.0030769 k( 306) = ( 0.6628609 0.3371391 -0.3371391), wk = 0.0030769 k( 307) = ( 0.6542893 0.3457107 -0.3457107), wk = 0.0030769 k( 308) = ( 0.6457177 0.3542824 -0.3542824), wk = 0.0030769 k( 309) = ( 0.6371460 0.3628540 -0.3628540), wk = 0.0030769 k( 310) = ( 0.6285744 0.3714256 -0.3714256), wk = 0.0030769 k( 311) = ( 0.6200028 0.3799972 -0.3799972), wk = 0.0030769 k( 312) = ( 0.6114312 0.3885689 -0.3885689), wk = 0.0030769 k( 313) = ( 0.6028595 0.3971405 -0.3971405), wk = 0.0030769 k( 314) = ( 0.5942879 0.4057121 -0.4057121), wk = 0.0030769 k( 315) = ( 0.5857163 0.4142837 -0.4142837), wk = 0.0030769 k( 316) = ( 0.5771446 0.4228554 -0.4228554), wk = 0.0030769 k( 317) = ( 0.5685730 0.4314270 -0.4314270), wk = 0.0030769 k( 318) = ( 0.5600014 0.4399986 -0.4399986), wk = 0.0030769 k( 319) = ( 0.5514298 0.4485702 -0.4485702), wk = 0.0030769 k( 320) = ( 0.5428581 0.4571419 -0.4571419), wk = 0.0030769 k( 321) = ( 0.5342865 0.4657135 -0.4657135), wk = 0.0030769 k( 322) = ( 0.5257149 0.4742851 -0.4742851), wk = 0.0030769 k( 323) = ( 0.5171433 0.4828567 -0.4828567), wk = 0.0030769 k( 324) = ( 0.5085716 0.4914284 -0.4914284), wk = 0.0030769 k( 325) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 Dense grid: 41891 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 39835 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 290, 40) NL pseudopotentials 0.45 Mb ( 145, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1165) G-vector shells 0.01 Mb ( 1057) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 290, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 204, 2, 40) The potential is recalculated from file : ./SiS2.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.7 secs Computing kpt #: 7 total cpu time spent up to now is 6.2 secs Computing kpt #: 8 total cpu time spent up to now is 6.7 secs Computing kpt #: 9 total cpu time spent up to now is 7.2 secs Computing kpt #: 10 total cpu time spent up to now is 7.7 secs Computing kpt #: 11 total cpu time spent up to now is 8.2 secs Computing kpt #: 12 total cpu time spent up to now is 8.6 secs Computing kpt #: 13 total cpu time spent up to now is 9.1 secs Computing kpt #: 14 total cpu time spent up to now is 9.6 secs Computing kpt #: 15 total cpu time spent up to now is 10.1 secs Computing kpt #: 16 total cpu time spent up to now is 10.7 secs Computing kpt #: 17 total cpu time spent up to now is 11.3 secs Computing kpt #: 18 total cpu time spent up to now is 11.9 secs Computing kpt #: 19 total cpu time spent up to now is 12.5 secs Computing kpt #: 20 total cpu time spent up to now is 13.1 secs Computing kpt #: 21 total cpu time spent up to now is 13.6 secs Computing kpt #: 22 total cpu time spent up to now is 14.1 secs Computing kpt #: 23 total cpu time spent up to now is 14.6 secs Computing kpt #: 24 total cpu time spent up to now is 15.1 secs Computing kpt #: 25 total cpu time spent up to now is 15.5 secs Computing kpt #: 26 total cpu time spent up to now is 16.0 secs Computing kpt #: 27 total cpu time spent up to now is 16.5 secs Computing kpt #: 28 total cpu time spent up to now is 16.9 secs Computing kpt #: 29 total cpu time spent up to now is 17.4 secs Computing kpt #: 30 total cpu time spent up to now is 17.9 secs Computing kpt #: 31 total cpu time spent up to now is 18.4 secs Computing kpt #: 32 total cpu time spent up to now is 18.9 secs Computing kpt #: 33 total cpu time spent up to now is 19.5 secs Computing kpt #: 34 total cpu time spent up to now is 20.0 secs Computing kpt #: 35 total cpu time spent up to now is 20.6 secs Computing kpt #: 36 total cpu time spent up to now is 21.0 secs Computing kpt #: 37 total cpu time spent up to now is 21.5 secs Computing kpt #: 38 total cpu time spent up to now is 22.0 secs Computing kpt #: 39 total cpu time spent up to now is 22.4 secs Computing kpt #: 40 total cpu time spent up to now is 22.9 secs Computing kpt #: 41 total cpu time spent up to now is 23.4 secs Computing kpt #: 42 total cpu time spent up to now is 23.8 secs Computing kpt #: 43 total cpu time spent up to now is 24.3 secs Computing kpt #: 44 total cpu time spent up to now is 24.8 secs Computing kpt #: 45 total cpu time spent up to now is 25.2 secs Computing kpt #: 46 total cpu time spent up to now is 25.7 secs Computing kpt #: 47 total cpu time spent up to now is 26.2 secs Computing kpt #: 48 total cpu time spent up to now is 26.7 secs Computing kpt #: 49 total cpu time spent up to now is 27.2 secs Computing kpt #: 50 total cpu time spent up to now is 27.7 secs Computing kpt #: 51 total cpu time spent up to now is 28.2 secs Computing kpt #: 52 total cpu time spent up to now is 28.7 secs Computing kpt #: 53 total cpu time spent up to now is 29.1 secs Computing kpt #: 54 total cpu time spent up to now is 29.7 secs Computing kpt #: 55 total cpu time spent up to now is 30.2 secs Computing kpt #: 56 total cpu time spent up to now is 30.7 secs Computing kpt #: 57 total cpu time spent up to now is 31.1 secs Computing kpt #: 58 total cpu time spent up to now is 31.6 secs Computing kpt #: 59 total cpu time spent up to now is 32.1 secs Computing kpt #: 60 total cpu time spent up to now is 32.6 secs Computing kpt #: 61 total cpu time spent up to now is 33.0 secs Computing kpt #: 62 total cpu time spent up to now is 33.5 secs Computing kpt #: 63 total cpu time spent up to now is 34.0 secs Computing kpt #: 64 total cpu time spent up to now is 34.5 secs Computing kpt #: 65 total cpu time spent up to now is 34.9 secs Computing kpt #: 66 total cpu time spent up to now is 35.4 secs Computing kpt #: 67 total cpu time spent up to now is 35.8 secs Computing kpt #: 68 total cpu time spent up to now is 36.3 secs Computing kpt #: 69 total cpu time spent up to now is 36.8 secs Computing kpt #: 70 total cpu time spent up to now is 37.2 secs Computing kpt #: 71 total cpu time spent up to now is 37.7 secs Computing kpt #: 72 total cpu time spent up to now is 38.2 secs Computing kpt #: 73 total cpu time spent up to now is 38.6 secs Computing kpt #: 74 total cpu time spent up to now is 39.1 secs Computing kpt #: 75 total cpu time spent up to now is 39.5 secs Computing kpt #: 76 total cpu time spent up to now is 40.0 secs Computing kpt #: 77 total cpu time spent up to now is 40.5 secs Computing kpt #: 78 total cpu time spent up to now is 40.9 secs Computing kpt #: 79 total cpu time spent up to now is 41.4 secs Computing kpt #: 80 total cpu time spent up to now is 41.8 secs Computing kpt #: 81 total cpu time spent up to now is 42.3 secs Computing kpt #: 82 total cpu time spent up to now is 42.7 secs Computing kpt #: 83 total cpu time spent up to now is 43.2 secs Computing kpt #: 84 total cpu time spent up to now is 43.7 secs Computing kpt #: 85 total cpu time spent up to now is 44.1 secs Computing kpt #: 86 total cpu time spent up to now is 44.6 secs Computing kpt #: 87 total cpu time spent up to now is 45.0 secs Computing kpt #: 88 total cpu time spent up to now is 45.5 secs Computing kpt #: 89 total cpu time spent up to now is 45.9 secs Computing kpt #: 90 total cpu time spent up to now is 46.4 secs Computing kpt #: 91 total cpu time spent up to now is 46.9 secs Computing kpt #: 92 total cpu time spent up to now is 47.3 secs Computing kpt #: 93 total cpu time spent up to now is 47.8 secs Computing kpt #: 94 total cpu time spent up to now is 48.2 secs Computing kpt #: 95 total cpu time spent up to now is 48.7 secs Computing kpt #: 96 total cpu time spent up to now is 49.2 secs Computing kpt #: 97 total cpu time spent up to now is 49.6 secs Computing kpt #: 98 total cpu time spent up to now is 50.1 secs Computing kpt #: 99 total cpu time spent up to now is 50.6 secs Computing kpt #: 100 total cpu time spent up to now is 51.0 secs Computing kpt #: 101 total cpu time spent up to now is 51.5 secs Computing kpt #: 102 total cpu time spent up to now is 51.9 secs Computing kpt #: 103 total cpu time spent up to now is 52.4 secs Computing kpt #: 104 total cpu time spent up to now is 52.9 secs Computing kpt #: 105 total cpu time spent up to now is 53.3 secs Computing kpt #: 106 total cpu time spent up to now is 53.8 secs Computing kpt #: 107 total cpu time spent up to now is 54.3 secs Computing kpt #: 108 total cpu time spent up to now is 54.7 secs Computing kpt #: 109 total cpu time spent up to now is 55.2 secs Computing kpt #: 110 total cpu time spent up to now is 55.7 secs Computing kpt #: 111 total cpu time spent up to now is 56.1 secs Computing kpt #: 112 total cpu time spent up to now is 56.6 secs Computing kpt #: 113 total cpu time spent up to now is 57.1 secs Computing kpt #: 114 total cpu time spent up to now is 57.5 secs Computing kpt #: 115 total cpu time spent up to now is 58.0 secs Computing kpt #: 116 total cpu time spent up to now is 58.5 secs Computing kpt #: 117 total cpu time spent up to now is 59.0 secs Computing kpt #: 118 total cpu time spent up to now is 59.4 secs Computing kpt #: 119 total cpu time spent up to now is 59.9 secs Computing kpt #: 120 total cpu time spent up to now is 60.4 secs Computing kpt #: 121 total cpu time spent up to now is 60.9 secs Computing kpt #: 122 total cpu time spent up to now is 61.3 secs Computing kpt #: 123 total cpu time spent up to now is 61.8 secs Computing kpt #: 124 total cpu time spent up to now is 62.3 secs Computing kpt #: 125 total cpu time spent up to now is 62.7 secs Computing kpt #: 126 total cpu time spent up to now is 63.2 secs Computing kpt #: 127 total cpu time spent up to now is 63.7 secs Computing kpt #: 128 total cpu time spent up to now is 64.2 secs Computing kpt #: 129 total cpu time spent up to now is 64.7 secs Computing kpt #: 130 total cpu time spent up to now is 65.2 secs Computing kpt #: 131 total cpu time spent up to now is 65.7 secs Computing kpt #: 132 total cpu time spent up to now is 66.3 secs Computing kpt #: 133 total cpu time spent up to now is 66.8 secs Computing kpt #: 134 total cpu time spent up to now is 67.3 secs Computing kpt #: 135 total cpu time spent up to now is 67.8 secs Computing kpt #: 136 total cpu time spent up to now is 68.3 secs Computing kpt #: 137 total cpu time spent up to now is 68.7 secs Computing kpt #: 138 total cpu time spent up to now is 69.2 secs Computing kpt #: 139 total cpu time spent up to now is 69.7 secs Computing kpt #: 140 total cpu time spent up to now is 70.2 secs Computing kpt #: 141 total cpu time spent up to now is 70.6 secs Computing kpt #: 142 total cpu time spent up to now is 71.1 secs Computing kpt #: 143 total cpu time spent up to now is 71.6 secs Computing kpt #: 144 total cpu time spent up to now is 72.0 secs Computing kpt #: 145 total cpu time spent up to now is 72.5 secs Computing kpt #: 146 total cpu time spent up to now is 73.0 secs Computing kpt #: 147 total cpu time spent up to now is 73.6 secs Computing kpt #: 148 total cpu time spent up to now is 74.1 secs Computing kpt #: 149 total cpu time spent up to now is 74.6 secs Computing kpt #: 150 total cpu time spent up to now is 75.2 secs Computing kpt #: 151 total cpu time spent up to now is 75.8 secs Computing kpt #: 152 total cpu time spent up to now is 76.4 secs Computing kpt #: 153 total cpu time spent up to now is 77.0 secs Computing kpt #: 154 total cpu time spent up to now is 77.6 secs Computing kpt #: 155 total cpu time spent up to now is 78.2 secs Computing kpt #: 156 total cpu time spent up to now is 79.0 secs Computing kpt #: 157 total cpu time spent up to now is 79.6 secs Computing kpt #: 158 total cpu time spent up to now is 80.1 secs Computing kpt #: 159 total cpu time spent up to now is 80.7 secs Computing kpt #: 160 total cpu time spent up to now is 81.3 secs Computing kpt #: 161 total cpu time spent up to now is 81.8 secs Computing kpt #: 162 total cpu time spent up to now is 82.4 secs Computing kpt #: 163 total cpu time spent up to now is 83.0 secs Computing kpt #: 164 total cpu time spent up to now is 83.5 secs Computing kpt #: 165 total cpu time spent up to now is 84.0 secs Computing kpt #: 166 total cpu time spent up to now is 84.6 secs Computing kpt #: 167 total cpu time spent up to now is 85.2 secs Computing kpt #: 168 total cpu time spent up to now is 85.8 secs Computing kpt #: 169 total cpu time spent up to now is 86.3 secs Computing kpt #: 170 total cpu time spent up to now is 86.9 secs Computing kpt #: 171 total cpu time spent up to now is 87.5 secs Computing kpt #: 172 total cpu time spent up to now is 88.1 secs Computing kpt #: 173 total cpu time spent up to now is 88.6 secs Computing kpt #: 174 total cpu time spent up to now is 89.2 secs Computing kpt #: 175 total cpu time spent up to now is 89.8 secs Computing kpt #: 176 total cpu time spent up to now is 90.4 secs Computing kpt #: 177 total cpu time spent up to now is 90.9 secs Computing kpt #: 178 total cpu time spent up to now is 91.3 secs Computing kpt #: 179 total cpu time spent up to now is 91.8 secs Computing kpt #: 180 total cpu time spent up to now is 92.3 secs Computing kpt #: 181 total cpu time spent up to now is 92.7 secs Computing kpt #: 182 total cpu time spent up to now is 93.2 secs Computing kpt #: 183 total cpu time spent up to now is 93.7 secs Computing kpt #: 184 total cpu time spent up to now is 94.1 secs Computing kpt #: 185 total cpu time spent up to now is 94.6 secs Computing kpt #: 186 total cpu time spent up to now is 95.1 secs Computing kpt #: 187 total cpu time spent up to now is 95.6 secs Computing kpt #: 188 total cpu time spent up to now is 96.0 secs Computing kpt #: 189 total cpu time spent up to now is 96.5 secs Computing kpt #: 190 total cpu time spent up to now is 97.1 secs Computing kpt #: 191 total cpu time spent up to now is 97.6 secs Computing kpt #: 192 total cpu time spent up to now is 98.2 secs Computing kpt #: 193 total cpu time spent up to now is 98.8 secs Computing kpt #: 194 total cpu time spent up to now is 99.4 secs Computing kpt #: 195 total cpu time spent up to now is 99.9 secs Computing kpt #: 196 total cpu time spent up to now is 100.5 secs Computing kpt #: 197 total cpu time spent up to now is 101.1 secs Computing kpt #: 198 total cpu time spent up to now is 101.7 secs Computing kpt #: 199 total cpu time spent up to now is 102.2 secs Computing kpt #: 200 total cpu time spent up to now is 102.8 secs Computing kpt #: 201 total cpu time spent up to now is 103.4 secs Computing kpt #: 202 total cpu time spent up to now is 104.0 secs Computing kpt #: 203 total cpu time spent up to now is 104.5 secs Computing kpt #: 204 total cpu time spent up to now is 105.1 secs Computing kpt #: 205 total cpu time spent up to now is 105.6 secs Computing kpt #: 206 total cpu time spent up to now is 106.1 secs Computing kpt #: 207 total cpu time spent up to now is 106.6 secs Computing kpt #: 208 total cpu time spent up to now is 107.1 secs Computing kpt #: 209 total cpu time spent up to now is 107.6 secs Computing kpt #: 210 total cpu time spent up to now is 108.0 secs Computing kpt #: 211 total cpu time spent up to now is 108.5 secs Computing kpt #: 212 total cpu time spent up to now is 109.0 secs Computing kpt #: 213 total cpu time spent up to now is 109.5 secs Computing kpt #: 214 total cpu time spent up to now is 110.0 secs Computing kpt #: 215 total cpu time spent up to now is 110.5 secs Computing kpt #: 216 total cpu time spent up to now is 111.0 secs Computing kpt #: 217 total cpu time spent up to now is 111.5 secs Computing kpt #: 218 total cpu time spent up to now is 111.9 secs Computing kpt #: 219 total cpu time spent up to now is 112.4 secs Computing kpt #: 220 total cpu time spent up to now is 112.9 secs Computing kpt #: 221 total cpu time spent up to now is 113.5 secs Computing kpt #: 222 total cpu time spent up to now is 114.1 secs Computing kpt #: 223 total cpu time spent up to now is 114.7 secs Computing kpt #: 224 total cpu time spent up to now is 115.3 secs Computing kpt #: 225 total cpu time spent up to now is 115.9 secs Computing kpt #: 226 total cpu time spent up to now is 116.5 secs Computing kpt #: 227 total cpu time spent up to now is 117.1 secs Computing kpt #: 228 total cpu time spent up to now is 117.7 secs Computing kpt #: 229 total cpu time spent up to now is 118.3 secs Computing kpt #: 230 total cpu time spent up to now is 118.9 secs Computing kpt #: 231 total cpu time spent up to now is 119.5 secs Computing kpt #: 232 total cpu time spent up to now is 120.1 secs Computing kpt #: 233 total cpu time spent up to now is 120.7 secs Computing kpt #: 234 total cpu time spent up to now is 121.3 secs Computing kpt #: 235 total cpu time spent up to now is 121.9 secs Computing kpt #: 236 total cpu time spent up to now is 122.5 secs Computing kpt #: 237 total cpu time spent up to now is 123.1 secs Computing kpt #: 238 total cpu time spent up to now is 123.7 secs Computing kpt #: 239 total cpu time spent up to now is 124.3 secs Computing kpt #: 240 total cpu time spent up to now is 124.9 secs Computing kpt #: 241 total cpu time spent up to now is 125.5 secs Computing kpt #: 242 total cpu time spent up to now is 126.1 secs Computing kpt #: 243 total cpu time spent up to now is 126.7 secs Computing kpt #: 244 total cpu time spent up to now is 127.3 secs Computing kpt #: 245 total cpu time spent up to now is 127.9 secs Computing kpt #: 246 total cpu time spent up to now is 128.5 secs Computing kpt #: 247 total cpu time spent up to now is 129.1 secs Computing kpt #: 248 total cpu time spent up to now is 129.7 secs Computing kpt #: 249 total cpu time spent up to now is 130.3 secs Computing kpt #: 250 total cpu time spent up to now is 130.9 secs Computing kpt #: 251 total cpu time spent up to now is 131.5 secs Computing kpt #: 252 total cpu time spent up to now is 132.1 secs Computing kpt #: 253 total cpu time spent up to now is 132.6 secs Computing kpt #: 254 total cpu time spent up to now is 133.1 secs Computing kpt #: 255 total cpu time spent up to now is 133.7 secs Computing kpt #: 256 total cpu time spent up to now is 134.2 secs Computing kpt #: 257 total cpu time spent up to now is 134.8 secs Computing kpt #: 258 total cpu time spent up to now is 135.3 secs Computing kpt #: 259 total cpu time spent up to now is 135.8 secs Computing kpt #: 260 total cpu time spent up to now is 136.4 secs Computing kpt #: 261 total cpu time spent up to now is 136.9 secs Computing kpt #: 262 total cpu time spent up to now is 137.5 secs Computing kpt #: 263 total cpu time spent up to now is 138.0 secs Computing kpt #: 264 total cpu time spent up to now is 138.5 secs Computing kpt #: 265 total cpu time spent up to now is 139.0 secs Computing kpt #: 266 total cpu time spent up to now is 139.5 secs Computing kpt #: 267 total cpu time spent up to now is 139.9 secs Computing kpt #: 268 total cpu time spent up to now is 140.4 secs Computing kpt #: 269 total cpu time spent up to now is 140.9 secs Computing kpt #: 270 total cpu time spent up to now is 141.4 secs Computing kpt #: 271 total cpu time spent up to now is 141.8 secs Computing kpt #: 272 total cpu time spent up to now is 142.3 secs Computing kpt #: 273 total cpu time spent up to now is 142.8 secs Computing kpt #: 274 total cpu time spent up to now is 143.3 secs Computing kpt #: 275 total cpu time spent up to now is 143.7 secs Computing kpt #: 276 total cpu time spent up to now is 144.2 secs Computing kpt #: 277 total cpu time spent up to now is 144.7 secs Computing kpt #: 278 total cpu time spent up to now is 145.2 secs Computing kpt #: 279 total cpu time spent up to now is 145.6 secs Computing kpt #: 280 total cpu time spent up to now is 146.1 secs Computing kpt #: 281 total cpu time spent up to now is 146.6 secs Computing kpt #: 282 total cpu time spent up to now is 147.0 secs Computing kpt #: 283 total cpu time spent up to now is 147.5 secs Computing kpt #: 284 total cpu time spent up to now is 147.9 secs Computing kpt #: 285 total cpu time spent up to now is 148.4 secs Computing kpt #: 286 total cpu time spent up to now is 148.9 secs Computing kpt #: 287 total cpu time spent up to now is 149.4 secs Computing kpt #: 288 total cpu time spent up to now is 149.9 secs Computing kpt #: 289 total cpu time spent up to now is 150.5 secs Computing kpt #: 290 total cpu time spent up to now is 150.9 secs Computing kpt #: 291 total cpu time spent up to now is 151.4 secs Computing kpt #: 292 total cpu time spent up to now is 151.9 secs Computing kpt #: 293 total cpu time spent up to now is 152.4 secs Computing kpt #: 294 total cpu time spent up to now is 152.9 secs Computing kpt #: 295 total cpu time spent up to now is 153.4 secs Computing kpt #: 296 total cpu time spent up to now is 153.9 secs Computing kpt #: 297 total cpu time spent up to now is 154.4 secs Computing kpt #: 298 total cpu time spent up to now is 154.9 secs Computing kpt #: 299 total cpu time spent up to now is 155.4 secs Computing kpt #: 300 total cpu time spent up to now is 155.9 secs Computing kpt #: 301 total cpu time spent up to now is 156.4 secs Computing kpt #: 302 total cpu time spent up to now is 156.9 secs Computing kpt #: 303 total cpu time spent up to now is 157.5 secs Computing kpt #: 304 total cpu time spent up to now is 158.1 secs Computing kpt #: 305 total cpu time spent up to now is 158.7 secs Computing kpt #: 306 total cpu time spent up to now is 159.3 secs Computing kpt #: 307 total cpu time spent up to now is 159.9 secs Computing kpt #: 308 total cpu time spent up to now is 160.5 secs Computing kpt #: 309 total cpu time spent up to now is 161.1 secs Computing kpt #: 310 total cpu time spent up to now is 161.7 secs Computing kpt #: 311 total cpu time spent up to now is 162.3 secs Computing kpt #: 312 total cpu time spent up to now is 162.9 secs Computing kpt #: 313 total cpu time spent up to now is 163.5 secs Computing kpt #: 314 total cpu time spent up to now is 164.1 secs Computing kpt #: 315 total cpu time spent up to now is 164.7 secs Computing kpt #: 316 total cpu time spent up to now is 165.3 secs Computing kpt #: 317 total cpu time spent up to now is 165.9 secs Computing kpt #: 318 total cpu time spent up to now is 166.5 secs Computing kpt #: 319 total cpu time spent up to now is 167.0 secs Computing kpt #: 320 total cpu time spent up to now is 167.6 secs Computing kpt #: 321 total cpu time spent up to now is 168.2 secs Computing kpt #: 322 total cpu time spent up to now is 168.7 secs Computing kpt #: 323 total cpu time spent up to now is 169.2 secs Computing kpt #: 324 total cpu time spent up to now is 169.7 secs Computing kpt #: 325 total cpu time spent up to now is 170.3 secs ethr = 3.13E-08, avg # of iterations = 20.0 total cpu time spent up to now is 170.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4999 PWs) bands (ev): -11.6323 -11.6323 -9.5649 -9.5649 -9.1333 -9.1333 -8.8993 -8.8993 -4.5656 -4.5656 -3.1991 -3.1991 -1.9457 -1.9457 -0.9715 -0.9715 -0.9086 -0.9086 -0.0437 -0.0437 0.0270 0.0270 0.8653 0.8653 1.3180 1.3180 2.0278 2.0278 2.1237 2.1237 2.2373 2.2373 6.2876 6.2876 6.4147 6.4147 6.6727 6.6727 8.3173 8.3173 k =-0.0088 0.0106 0.0141 ( 5001 PWs) bands (ev): -11.6312 -11.6312 -9.5672 -9.5672 -9.1333 -9.1333 -8.8995 -8.8995 -4.5630 -4.5630 -3.1987 -3.1987 -1.9440 -1.9440 -0.9745 -0.9745 -0.9146 -0.9146 -0.0397 -0.0397 0.0340 0.0340 0.8662 0.8662 1.3127 1.3127 2.0277 2.0277 2.1236 2.1236 2.2354 2.2354 6.2892 6.2892 6.4150 6.4150 6.6780 6.6780 8.3153 8.3153 k =-0.0176 0.0212 0.0281 ( 4991 PWs) bands (ev): -11.6281 -11.6281 -9.5740 -9.5740 -9.1334 -9.1334 -8.8999 -8.8999 -4.5552 -4.5552 -3.1976 -3.1976 -1.9387 -1.9387 -0.9832 -0.9832 -0.9322 -0.9322 -0.0279 -0.0279 0.0545 0.0545 0.8690 0.8690 1.2968 1.2968 2.0274 2.0274 2.1233 2.1233 2.2297 2.2297 6.2939 6.2939 6.4160 6.4160 6.6938 6.6938 8.3093 8.3093 k =-0.0264 0.0319 0.0422 ( 4991 PWs) bands (ev): -11.6228 -11.6228 -9.5853 -9.5853 -9.1335 -9.1335 -8.9007 -8.9007 -4.5423 -4.5423 -3.1958 -3.1958 -1.9298 -1.9298 -0.9974 -0.9974 -0.9595 -0.9595 -0.0092 -0.0092 0.0870 0.0870 0.8736 0.8736 1.2705 1.2705 2.0269 2.0269 2.1228 2.1228 2.2204 2.2204 6.3017 6.3017 6.4175 6.4175 6.7198 6.7198 8.2996 8.2996 k =-0.0351 0.0425 0.0562 ( 4983 PWs) bands (ev): -11.6154 -11.6154 -9.6008 -9.6008 -9.1336 -9.1336 -8.9019 -8.9019 -4.5245 -4.5245 -3.1932 -3.1932 -1.9174 -1.9174 -1.0163 -1.0163 -0.9944 -0.9944 0.0158 0.0158 0.1293 0.1293 0.8800 0.8800 1.2343 1.2343 2.0264 2.0264 2.1221 2.1221 2.2075 2.2075 6.3128 6.3128 6.4193 6.4193 6.7555 6.7555 8.2860 8.2860 k =-0.0439 0.0531 0.0703 ( 4983 PWs) bands (ev): -11.6058 -11.6058 -9.6206 -9.6206 -9.1338 -9.1338 -8.9033 -8.9033 -4.5019 -4.5019 -3.1900 -3.1900 -1.9015 -1.9015 -1.0419 -1.0419 -1.0321 -1.0321 0.0460 0.0460 0.1793 0.1793 0.8881 0.8881 1.1886 1.1886 2.0259 2.0259 2.1212 2.1212 2.1912 2.1912 6.3272 6.3272 6.4212 6.4212 6.8002 6.8002 8.2689 8.2689 k =-0.0527 0.0637 0.0843 ( 4983 PWs) bands (ev): -11.5942 -11.5942 -9.6444 -9.6444 -9.1341 -9.1341 -8.9051 -8.9051 -4.4748 -4.4748 -3.1861 -3.1861 -1.8820 -1.8820 -1.0830 -1.0830 -1.0608 -1.0608 0.0805 0.0805 0.2348 0.2348 0.8977 0.8977 1.1344 1.1344 2.0256 2.0256 2.1202 2.1202 2.1718 2.1718 6.3450 6.3450 6.4227 6.4227 6.8532 6.8532 8.2484 8.2484 k =-0.0615 0.0744 0.0984 ( 4987 PWs) bands (ev): -11.5805 -11.5805 -9.6720 -9.6720 -9.1344 -9.1344 -8.9071 -8.9071 -4.4436 -4.4436 -3.1816 -3.1816 -1.8590 -1.8590 -1.1300 -1.1300 -1.0880 -1.0880 0.1184 0.1184 0.2940 0.2940 0.9082 0.9082 1.0727 1.0727 2.0257 2.0257 2.1189 2.1189 2.1494 2.1494 6.3661 6.3661 6.4238 6.4238 6.9135 6.9135 8.2246 8.2246 k =-0.0703 0.0850 0.1125 ( 4983 PWs) bands (ev): -11.5647 -11.5647 -9.7031 -9.7031 -9.1348 -9.1348 -8.9095 -8.9095 -4.4084 -4.4084 -3.1766 -3.1766 -1.8324 -1.8324 -1.1785 -1.1785 -1.1159 -1.1159 0.1588 0.1588 0.3554 0.3554 0.9164 0.9164 1.0076 1.0076 2.0263 2.0263 2.1171 2.1171 2.1249 2.1249 6.3902 6.3902 6.4245 6.4245 6.9798 6.9798 8.1976 8.1976 k =-0.0791 0.0956 0.1265 ( 4987 PWs) bands (ev): -11.5469 -11.5469 -9.7375 -9.7375 -9.1352 -9.1352 -8.9123 -8.9123 -4.3697 -4.3697 -3.1711 -3.1711 -1.8022 -1.8022 -1.2274 -1.2274 -1.1442 -1.1442 0.2012 0.2012 0.4177 0.4177 0.8972 0.8972 0.9647 0.9647 2.0278 2.0278 2.0965 2.0965 2.1167 2.1167 6.4116 6.4116 6.4302 6.4302 7.0508 7.0508 8.1677 8.1677 k =-0.0878 0.1062 0.1406 ( 4981 PWs) bands (ev): -11.5270 -11.5270 -9.7748 -9.7748 -9.1357 -9.1357 -8.9153 -8.9153 -4.3279 -4.3279 -3.1652 -3.1652 -1.7685 -1.7685 -1.2759 -1.2759 -1.1724 -1.1724 0.2447 0.2447 0.4796 0.4796 0.8260 0.8260 0.9694 0.9694 2.0300 2.0300 2.0675 2.0675 2.1150 2.1150 6.4142 6.4142 6.4572 6.4572 7.1245 7.1245 8.1350 8.1350 k =-0.0966 0.1169 0.1546 ( 4985 PWs) bands (ev): -11.5050 -11.5050 -9.8150 -9.8150 -9.1364 -9.1364 -8.9187 -8.9187 -4.2833 -4.2833 -3.1591 -3.1591 -1.7312 -1.7312 -1.3234 -1.3234 -1.2000 -1.2000 0.2889 0.2889 0.5401 0.5401 0.7393 0.7393 0.9861 0.9861 2.0292 2.0292 2.0410 2.0410 2.1136 2.1136 6.4096 6.4096 6.4933 6.4933 7.1985 7.1985 8.0997 8.0997 k =-0.1054 0.1275 0.1687 ( 4985 PWs) bands (ev): -11.4811 -11.4811 -9.8575 -9.8575 -9.1371 -9.1371 -8.9223 -8.9223 -4.2363 -4.2363 -3.1527 -3.1527 -1.6905 -1.6905 -1.3694 -1.3694 -1.2266 -1.2266 0.3332 0.3332 0.5968 0.5968 0.6476 0.6476 1.0064 1.0064 2.0014 2.0014 2.0414 2.0414 2.1124 2.1124 6.4023 6.4023 6.5344 6.5344 7.2692 7.2692 8.0618 8.0618 k =-0.1142 0.1381 0.1828 ( 4987 PWs) bands (ev): -11.4551 -11.4551 -9.9022 -9.9022 -9.1380 -9.1380 -8.9263 -8.9263 -4.1873 -4.1873 -3.1463 -3.1463 -1.6463 -1.6463 -1.4135 -1.4135 -1.2519 -1.2519 0.3771 0.3771 0.5461 0.5461 0.6556 0.6556 1.0290 1.0290 1.9678 1.9678 2.0479 2.0479 2.1116 2.1116 6.3926 6.3926 6.5801 6.5801 7.3309 7.3309 8.0217 8.0217 k =-0.1230 0.1487 0.1968 ( 4991 PWs) bands (ev): -11.4272 -11.4272 -9.9489 -9.9489 -9.1389 -9.1389 -8.9306 -8.9306 -4.1367 -4.1367 -3.1400 -3.1400 -1.5988 -1.5988 -1.4554 -1.4554 -1.2756 -1.2756 0.4182 0.4182 0.4470 0.4470 0.7064 0.7064 1.0535 1.0535 1.9331 1.9331 2.0560 2.0560 2.1118 2.1118 6.3808 6.3808 6.6302 6.6302 7.3748 7.3748 7.9796 7.9796 k =-0.1318 0.1593 0.2109 ( 4991 PWs) bands (ev): -11.3974 -11.3974 -9.9971 -9.9971 -9.1400 -9.1400 -8.9353 -8.9353 -4.0848 -4.0848 -3.1338 -3.1338 -1.5486 -1.5486 -1.4944 -1.4944 -1.2975 -1.2975 0.3389 0.3389 0.4637 0.4637 0.7532 0.7532 1.0800 1.0800 1.8977 1.8977 2.0646 2.0646 2.1140 2.1140 6.3670 6.3670 6.6850 6.6850 7.3891 7.3891 7.9358 7.9358 k =-0.1405 0.1700 0.2249 ( 4983 PWs) bands (ev): -11.3656 -11.3656 -10.0467 -10.0467 -9.1413 -9.1413 -8.9402 -8.9402 -4.0321 -4.0321 -3.1281 -3.1281 -1.5340 -1.5340 -1.4920 -1.4920 -1.3172 -1.3172 0.2321 0.2321 0.5043 0.5043 0.7950 0.7950 1.1081 1.1081 1.8620 1.8620 2.0720 2.0720 2.1198 2.1198 6.3514 6.3514 6.7442 6.7442 7.3651 7.3651 7.8907 7.8907 k =-0.1493 0.1806 0.2390 ( 4979 PWs) bands (ev): -11.3320 -11.3320 -10.0974 -10.0974 -9.1427 -9.1427 -8.9454 -8.9454 -3.9787 -3.9787 -3.1230 -3.1230 -1.5674 -1.5674 -1.4359 -1.4359 -1.3346 -1.3346 0.1234 0.1234 0.5435 0.5435 0.8313 0.8313 1.1379 1.1379 1.8263 1.8263 2.0767 2.0767 2.1306 2.1306 6.3344 6.3344 6.8080 6.8080 7.3054 7.3054 7.8449 7.8449 k =-0.1581 0.1912 0.2530 ( 4985 PWs) bands (ev): -11.2965 -11.2965 -10.1490 -10.1490 -9.1442 -9.1442 -8.9509 -8.9509 -3.9251 -3.9251 -3.1188 -3.1188 -1.5987 -1.5987 -1.3779 -1.3779 -1.3479 -1.3479 0.0136 0.0136 0.5807 0.5807 0.8621 0.8621 1.1694 1.1694 1.7909 1.7909 2.0787 2.0787 2.1463 2.1463 6.3163 6.3163 6.8763 6.8763 7.2213 7.2213 7.7986 7.7986 k =-0.1669 0.2018 0.2671 ( 4989 PWs) bands (ev): -11.2592 -11.2592 -10.2013 -10.2013 -9.1459 -9.1459 -8.9566 -8.9566 -3.8715 -3.8715 -3.1157 -3.1157 -1.6270 -1.6270 -1.3651 -1.3651 -1.3107 -1.3107 -0.0966 -0.0966 0.6159 0.6159 0.8871 0.8871 1.2023 1.2023 1.7559 1.7559 2.0788 2.0788 2.1652 2.1652 6.2977 6.2977 6.9489 6.9489 7.1240 7.1240 7.7526 7.7526 k =-0.1757 0.2125 0.2812 ( 4995 PWs) bands (ev): -11.2202 -11.2202 -10.2539 -10.2539 -9.1478 -9.1478 -8.9627 -8.9627 -3.8182 -3.8182 -3.1140 -3.1140 -1.6523 -1.6523 -1.3746 -1.3746 -1.2460 -1.2460 -0.2065 -0.2065 0.6486 0.6486 0.9067 0.9067 1.2368 1.2368 1.7217 1.7217 2.0780 2.0780 2.1859 2.1859 6.2788 6.2788 7.0185 7.0185 7.0277 7.0277 7.7075 7.7075 k =-0.1845 0.2231 0.2952 ( 4999 PWs) bands (ev): -11.1794 -11.1794 -10.3069 -10.3069 -9.1499 -9.1499 -8.9690 -8.9690 -3.7654 -3.7654 -3.1140 -3.1140 -1.6744 -1.6744 -1.3821 -1.3821 -1.1784 -1.1784 -0.3156 -0.3156 0.6789 0.6789 0.9210 0.9210 1.2728 1.2728 1.6885 1.6885 2.0767 2.0767 2.2071 2.2071 6.2602 6.2602 6.9149 6.9149 7.1066 7.1066 7.6640 7.6640 k =-0.1932 0.2337 0.3093 ( 4995 PWs) bands (ev): -11.1370 -11.1370 -10.3599 -10.3599 -9.1521 -9.1521 -8.9755 -8.9755 -3.7133 -3.7133 -3.1161 -3.1161 -1.6932 -1.6932 -1.3870 -1.3870 -1.1086 -1.1086 -0.4233 -0.4233 0.7064 0.7064 0.9305 0.9305 1.3101 1.3101 1.6564 1.6564 2.0751 2.0751 2.2277 2.2277 6.2424 6.2424 6.8099 6.8099 7.1911 7.1911 7.6228 7.6228 k =-0.2020 0.2443 0.3233 ( 4995 PWs) bands (ev): -11.0930 -11.0930 -10.4128 -10.4128 -9.1545 -9.1545 -8.9823 -8.9823 -3.6621 -3.6621 -3.1207 -3.1207 -1.7087 -1.7087 -1.3891 -1.3891 -1.0371 -1.0371 -0.5288 -0.5288 0.7313 0.7313 0.9356 0.9356 1.3487 1.3487 1.6256 1.6256 2.0733 2.0733 2.2465 2.2465 6.2259 6.2259 6.7066 6.7066 7.2788 7.2788 7.5846 7.5846 k =-0.2108 0.2550 0.3374 ( 5003 PWs) bands (ev): -11.0474 -11.0474 -10.4654 -10.4654 -9.1571 -9.1571 -8.9892 -8.9892 -3.6119 -3.6119 -3.1282 -3.1282 -1.7208 -1.7208 -1.3884 -1.3884 -0.9640 -0.9640 -0.6316 -0.6316 0.7532 0.7532 0.9368 0.9368 1.3886 1.3886 1.5963 1.5963 2.0713 2.0713 2.2626 2.2626 6.2112 6.2112 6.6061 6.6061 7.3694 7.3694 7.5501 7.5501 k =-0.2196 0.2656 0.3514 ( 4995 PWs) bands (ev): -11.0004 -11.0004 -10.5176 -10.5176 -9.1599 -9.1599 -8.9964 -8.9964 -3.5628 -3.5628 -3.1391 -3.1391 -1.7295 -1.7295 -1.3849 -1.3849 -0.8899 -0.8899 -0.7310 -0.7310 0.7724 0.7724 0.9345 0.9345 1.4297 1.4297 1.5685 1.5685 2.0691 2.0691 2.2748 2.2748 6.1987 6.1987 6.5088 6.5088 7.4620 7.4620 7.5201 7.5201 k =-0.2284 0.2762 0.3655 ( 4995 PWs) bands (ev): -10.9519 -10.9519 -10.5693 -10.5693 -9.1628 -9.1628 -9.0037 -9.0037 -3.5151 -3.5151 -3.1539 -3.1539 -1.7347 -1.7347 -1.3785 -1.3785 -0.8266 -0.8266 -0.8147 -0.8147 0.7886 0.7886 0.9293 0.9293 1.4718 1.4718 1.5425 1.5425 2.0666 2.0666 2.2824 2.2824 6.1889 6.1889 6.4152 6.4152 7.4948 7.4948 7.5559 7.5559 k =-0.2372 0.2868 0.3796 ( 4999 PWs) bands (ev): -10.9021 -10.9021 -10.6203 -10.6203 -9.1659 -9.1659 -9.0112 -9.0112 -3.4687 -3.4687 -3.1729 -3.1729 -1.7365 -1.7365 -1.3692 -1.3692 -0.9168 -0.9168 -0.7397 -0.7397 0.8021 0.8021 0.9215 0.9215 1.5133 1.5133 1.5198 1.5198 2.0636 2.0636 2.2845 2.2845 6.1824 6.1824 6.3256 6.3256 7.4750 7.4750 7.6493 7.6493 k =-0.2459 0.2974 0.3936 ( 4997 PWs) bands (ev): -10.8510 -10.8510 -10.6704 -10.6704 -9.1692 -9.1692 -9.0188 -9.0188 -3.4237 -3.4237 -3.1967 -3.1967 -1.7348 -1.7348 -1.3571 -1.3571 -1.0020 -1.0020 -0.6644 -0.6644 0.8127 0.8127 0.9116 0.9116 1.4953 1.4953 1.5594 1.5594 2.0601 2.0601 2.2806 2.2806 6.1795 6.1795 6.2401 6.2401 7.4608 7.4608 7.7398 7.7398 k =-0.2547 0.3081 0.4077 ( 4991 PWs) bands (ev): -10.7988 -10.7988 -10.7197 -10.7197 -9.1726 -9.1726 -9.0265 -9.0265 -3.3803 -3.3803 -3.2257 -3.2257 -1.7297 -1.7297 -1.3422 -1.3422 -1.0813 -1.0813 -0.5894 -0.5894 0.8208 0.8208 0.8999 0.8999 1.4746 1.4746 1.6042 1.6042 2.0557 2.0557 2.2701 2.2701 6.1589 6.1589 6.1808 6.1808 7.4523 7.4523 7.8213 7.8213 k =-0.2635 0.3187 0.4217 ( 4995 PWs) bands (ev): -10.7679 -10.7679 -10.7455 -10.7455 -9.1761 -9.1761 -9.0343 -9.0343 -3.3384 -3.3384 -3.2601 -3.2601 -1.7211 -1.7211 -1.3244 -1.3244 -1.1542 -1.1542 -0.5150 -0.5150 0.8262 0.8262 0.8868 0.8868 1.4556 1.4556 1.6499 1.6499 2.0504 2.0504 2.2528 2.2528 6.0822 6.0822 6.1866 6.1866 7.4494 7.4494 7.8777 7.8777 k =-0.2723 0.3293 0.4358 ( 4987 PWs) bands (ev): -10.8150 -10.8150 -10.6913 -10.6913 -9.1798 -9.1798 -9.0421 -9.0421 -3.3002 -3.3002 -3.2981 -3.2981 -1.7090 -1.7090 -1.3041 -1.3041 -1.2201 -1.2201 -0.4416 -0.4416 0.8293 0.8293 0.8725 0.8725 1.4383 1.4383 1.6961 1.6961 2.0440 2.0440 2.2285 2.2285 6.0099 6.0099 6.1974 6.1974 7.4519 7.4519 7.8751 7.8751 k =-0.2811 0.3399 0.4499 ( 4979 PWs) bands (ev): -10.8610 -10.8610 -10.6362 -10.6362 -9.1836 -9.1836 -9.0499 -9.0499 -3.3459 -3.3459 -3.2595 -3.2595 -1.6936 -1.6936 -1.2869 -1.2869 -1.2733 -1.2733 -0.3693 -0.3693 0.8300 0.8300 0.8573 0.8573 1.4226 1.4226 1.7428 1.7428 2.0361 2.0361 2.1971 2.1971 5.9422 5.9422 6.2135 6.2135 7.4594 7.4594 7.8109 7.8109 k =-0.2899 0.3506 0.4639 ( 4987 PWs) bands (ev): -10.9056 -10.9056 -10.5804 -10.5804 -9.1875 -9.1875 -9.0578 -9.0578 -3.3972 -3.3972 -3.2225 -3.2225 -1.6748 -1.6748 -1.3330 -1.3330 -1.2536 -1.2536 -0.2986 -0.2986 0.8287 0.8287 0.8415 0.8415 1.4083 1.4083 1.7899 1.7899 2.0267 2.0267 2.1589 2.1589 5.8791 5.8791 6.2352 6.2352 7.4713 7.4713 7.7213 7.7213 k =-0.2986 0.3612 0.4780 ( 4977 PWs) bands (ev): -10.9489 -10.9489 -10.5240 -10.5240 -9.1914 -9.1914 -9.0656 -9.0656 -3.4538 -3.4538 -3.1872 -3.1872 -1.6528 -1.6528 -1.3783 -1.3783 -1.2252 -1.2252 -0.2295 -0.2295 0.8240 0.8240 0.8265 0.8265 1.3952 1.3952 1.8370 1.8370 2.0155 2.0155 2.1140 2.1140 5.8206 5.8206 6.2630 6.2630 7.4867 7.4867 7.6260 7.6260 k =-0.3074 0.3718 0.4920 ( 4977 PWs) bands (ev): -10.9908 -10.9908 -10.4672 -10.4672 -9.1954 -9.1954 -9.0734 -9.0734 -3.5152 -3.5152 -3.1536 -3.1536 -1.6275 -1.6275 -1.4172 -1.4172 -1.1941 -1.1941 -0.1623 -0.1623 0.8083 0.8083 0.8205 0.8205 1.3832 1.3832 1.8840 1.8840 2.0025 2.0025 2.0630 2.0630 5.7667 5.7667 6.2970 6.2970 7.5046 7.5046 7.5318 7.5318 k =-0.3162 0.3824 0.5061 ( 4961 PWs) bands (ev): -11.0311 -11.0311 -10.4102 -10.4102 -9.1994 -9.1994 -9.0810 -9.0810 -3.5810 -3.5810 -3.1217 -3.1217 -1.5990 -1.5990 -1.4500 -1.4500 -1.1605 -1.1605 -0.0969 -0.0969 0.7916 0.7916 0.8137 0.8137 1.3719 1.3719 1.9296 1.9296 1.9881 1.9881 2.0068 2.0068 5.7174 5.7174 6.3374 6.3374 7.4401 7.4401 7.5251 7.5251 k =-0.3250 0.3931 0.5201 ( 4959 PWs) bands (ev): -11.0700 -11.0700 -10.3531 -10.3531 -9.2035 -9.2035 -9.0886 -9.0886 -3.6503 -3.6503 -3.0915 -3.0915 -1.5676 -1.5676 -1.4770 -1.4770 -1.1246 -1.1246 -0.0336 -0.0336 0.7748 0.7748 0.8054 0.8054 1.3612 1.3612 1.9390 1.9390 1.9654 1.9654 1.9873 1.9873 5.6727 5.6727 6.3844 6.3844 7.3537 7.3537 7.5461 7.5461 k =-0.3338 0.4037 0.5342 ( 4963 PWs) bands (ev): -11.1072 -11.1072 -10.2961 -10.2961 -9.2075 -9.2075 -9.0960 -9.0960 -3.7226 -3.7226 -3.0629 -3.0629 -1.5337 -1.5337 -1.4985 -1.4985 -1.0865 -1.0865 0.0277 0.0277 0.7582 0.7582 0.7957 0.7957 1.3507 1.3507 1.8747 1.8747 1.9480 1.9480 2.0288 2.0288 5.6325 5.6325 6.4381 6.4381 7.2723 7.2723 7.5672 7.5672 k =-0.3338 0.4037 0.5342 ( 4963 PWs) bands (ev): -11.1072 -11.1072 -10.2961 -10.2961 -9.2075 -9.2075 -9.0960 -9.0960 -3.7226 -3.7226 -3.0629 -3.0629 -1.5337 -1.5337 -1.4985 -1.4985 -1.0865 -1.0865 0.0277 0.0277 0.7582 0.7582 0.7957 0.7957 1.3507 1.3507 1.8747 1.8747 1.9480 1.9480 2.0288 2.0288 5.6325 5.6325 6.4381 6.4381 7.2723 7.2723 7.5672 7.5672 k =-0.3252 0.3933 0.5474 ( 4959 PWs) bands (ev): -11.1071 -11.1071 -10.2959 -10.2959 -9.2074 -9.2074 -9.0963 -9.0963 -3.7229 -3.7229 -3.0627 -3.0627 -1.5493 -1.5493 -1.4826 -1.4826 -1.0875 -1.0875 0.0287 0.0287 0.7579 0.7579 0.7938 0.7938 1.3526 1.3526 1.8724 1.8724 1.9481 1.9481 2.0317 2.0317 5.6338 5.6338 6.4368 6.4368 7.2738 7.2738 7.5662 7.5662 k =-0.3166 0.3829 0.5606 ( 4956 PWs) bands (ev): -11.1070 -11.1070 -10.2954 -10.2954 -9.2071 -9.2071 -9.0973 -9.0973 -3.7238 -3.7238 -3.0622 -3.0622 -1.5747 -1.5747 -1.4563 -1.4563 -1.0905 -1.0905 0.0319 0.0319 0.7570 0.7570 0.7884 0.7884 1.3584 1.3584 1.8660 1.8660 1.9485 1.9485 2.0397 2.0397 5.6379 5.6379 6.4330 6.4330 7.2780 7.2780 7.5634 7.5634 k =-0.3081 0.3726 0.5738 ( 4957 PWs) bands (ev): -11.1068 -11.1068 -10.2945 -10.2945 -9.2067 -9.2067 -9.0990 -9.0990 -3.7252 -3.7252 -3.0613 -3.0613 -1.6009 -1.6009 -1.4286 -1.4286 -1.0954 -1.0954 0.0371 0.0371 0.7554 0.7554 0.7797 0.7797 1.3676 1.3676 1.8564 1.8564 1.9492 1.9492 2.0519 2.0519 5.6446 5.6446 6.4269 6.4269 7.2849 7.2849 7.5591 7.5591 k =-0.2995 0.3622 0.5870 ( 4967 PWs) bands (ev): -11.1065 -11.1065 -10.2934 -10.2934 -9.2060 -9.2060 -9.1014 -9.1014 -3.7273 -3.7273 -3.0602 -3.0602 -1.6268 -1.6268 -1.4006 -1.4006 -1.1022 -1.1022 0.0443 0.0443 0.7531 0.7531 0.7684 0.7684 1.3797 1.3797 1.8448 1.8448 1.9502 1.9502 2.0673 2.0673 5.6539 5.6539 6.4187 6.4187 7.2943 7.2943 7.5537 7.5537 k =-0.2909 0.3518 0.6001 ( 4967 PWs) bands (ev): -11.1061 -11.1061 -10.2919 -10.2919 -9.2051 -9.2051 -9.1044 -9.1044 -3.7299 -3.7299 -3.0587 -3.0587 -1.6518 -1.6518 -1.3729 -1.3729 -1.1106 -1.1106 0.0533 0.0533 0.7485 0.7485 0.7565 0.7565 1.3943 1.3943 1.8319 1.8319 1.9515 1.9515 2.0850 2.0850 5.6656 5.6656 6.4086 6.4086 7.3059 7.3059 7.5475 7.5476 k =-0.2823 0.3415 0.6133 ( 4967 PWs) bands (ev): -11.1057 -11.1057 -10.2901 -10.2901 -9.2041 -9.2041 -9.1080 -9.1080 -3.7331 -3.7331 -3.0570 -3.0570 -1.6760 -1.6760 -1.3458 -1.3458 -1.1206 -1.1206 0.0640 0.0640 0.7356 0.7356 0.7505 0.7505 1.4106 1.4106 1.8182 1.8182 1.9534 1.9534 2.1046 2.1046 5.6798 5.6798 6.3970 6.3970 7.3195 7.3195 7.5411 7.5411 k =-0.2738 0.3311 0.6265 ( 4971 PWs) bands (ev): -11.1053 -11.1053 -10.2881 -10.2881 -9.2028 -9.2028 -9.1121 -9.1121 -3.7367 -3.7367 -3.0551 -3.0551 -1.6989 -1.6989 -1.3193 -1.3193 -1.1319 -1.1319 0.0762 0.0762 0.7185 0.7185 0.7471 0.7471 1.4280 1.4280 1.8041 1.8041 1.9557 1.9557 2.1255 2.1255 5.6961 5.6961 6.3842 6.3842 7.3348 7.3348 7.5348 7.5348 k =-0.2652 0.3207 0.6397 ( 4978 PWs) bands (ev): -11.1048 -11.1048 -10.2857 -10.2857 -9.2013 -9.2013 -9.1167 -9.1167 -3.7409 -3.7409 -3.0531 -3.0531 -1.7207 -1.7207 -1.2938 -1.2938 -1.1442 -1.1442 0.0898 0.0898 0.6998 0.6998 0.7439 0.7439 1.4460 1.4460 1.7898 1.7898 1.9588 1.9588 2.1475 2.1475 5.7146 5.7146 6.3705 6.3705 7.3515 7.3515 7.5288 7.5288 k =-0.2566 0.3104 0.6529 ( 4969 PWs) bands (ev): -11.1043 -11.1043 -10.2831 -10.2831 -9.1997 -9.1997 -9.1218 -9.1218 -3.7455 -3.7455 -3.0510 -3.0510 -1.7411 -1.7411 -1.2695 -1.2695 -1.1575 -1.1575 0.1044 0.1044 0.6803 0.6803 0.7409 0.7409 1.4641 1.4641 1.7756 1.7756 1.9626 1.9626 2.1704 2.1704 5.7349 5.7349 6.3563 6.3563 7.3693 7.3693 7.5232 7.5232 k =-0.2481 0.3000 0.6661 ( 4971 PWs) bands (ev): -11.1038 -11.1038 -10.2803 -10.2803 -9.1978 -9.1978 -9.1273 -9.1273 -3.7506 -3.7506 -3.0489 -3.0489 -1.7600 -1.7600 -1.2465 -1.2465 -1.1713 -1.1713 0.1198 0.1198 0.6605 0.6605 0.7379 0.7379 1.4818 1.4818 1.7615 1.7615 1.9671 1.9671 2.1940 2.1940 5.7569 5.7569 6.3420 6.3420 7.3881 7.3881 7.5182 7.5182 k =-0.2395 0.2896 0.6793 ( 4969 PWs) bands (ev): -11.1034 -11.1034 -10.2772 -10.2772 -9.1957 -9.1957 -9.1331 -9.1331 -3.7560 -3.7560 -3.0469 -3.0469 -1.7774 -1.7774 -1.2252 -1.2252 -1.1854 -1.1854 0.1358 0.1358 0.6407 0.6407 0.7353 0.7353 1.4987 1.4987 1.7477 1.7477 1.9725 1.9725 2.2181 2.2181 5.7804 5.7804 6.3277 6.3277 7.4075 7.4075 7.5137 7.5137 k =-0.2309 0.2793 0.6925 ( 4975 PWs) bands (ev): -11.1031 -11.1031 -10.2739 -10.2739 -9.1933 -9.1933 -9.1392 -9.1392 -3.7618 -3.7618 -3.0450 -3.0450 -1.7932 -1.7932 -1.2085 -1.2085 -1.1967 -1.1967 0.1518 0.1518 0.6213 0.6213 0.7329 0.7329 1.5146 1.5146 1.7342 1.7342 1.9787 1.9787 2.2425 2.2425 5.8053 5.8053 6.3137 6.3137 7.4274 7.4274 7.5096 7.5096 k =-0.2223 0.2689 0.7057 ( 4970 PWs) bands (ev): -11.1028 -11.1028 -10.2705 -10.2705 -9.1908 -9.1908 -9.1455 -9.1455 -3.7679 -3.7679 -3.0434 -3.0434 -1.8073 -1.8073 -1.2168 -1.2168 -1.1849 -1.1849 0.1676 0.1676 0.6027 0.6027 0.7309 0.7309 1.5293 1.5293 1.7212 1.7212 1.9855 1.9855 2.2671 2.2671 5.8312 5.8312 6.3004 6.3004 7.4476 7.4476 7.5057 7.5057 k =-0.2138 0.2585 0.7189 ( 4973 PWs) bands (ev): -11.1027 -11.1027 -10.2669 -10.2669 -9.1880 -9.1880 -9.1519 -9.1519 -3.7743 -3.7743 -3.0420 -3.0420 -1.8198 -1.8198 -1.2310 -1.2310 -1.1688 -1.1688 0.1826 0.1826 0.5853 0.5853 0.7295 0.7295 1.5426 1.5426 1.7087 1.7087 1.9929 1.9929 2.2917 2.2917 5.8580 5.8580 6.2880 6.2880 7.4679 7.4679 7.5016 7.5016 k =-0.2052 0.2482 0.7320 ( 4975 PWs) bands (ev): -11.1028 -11.1028 -10.2631 -10.2631 -9.1850 -9.1850 -9.1583 -9.1583 -3.7808 -3.7808 -3.0409 -3.0409 -1.8306 -1.8306 -1.2453 -1.2453 -1.1543 -1.1543 0.1962 0.1962 0.5699 0.5699 0.7285 0.7285 1.5547 1.5547 1.6968 1.6968 2.0006 2.0006 2.3160 2.3160 5.8856 5.8856 6.2765 6.2765 7.4876 7.4876 7.4976 7.4976 k =-0.1966 0.2378 0.7452 ( 4972 PWs) bands (ev): -11.1030 -11.1030 -10.2593 -10.2593 -9.1817 -9.1817 -9.1648 -9.1648 -3.7875 -3.7875 -3.0403 -3.0403 -1.8396 -1.8396 -1.2592 -1.2592 -1.1416 -1.1416 0.2076 0.2076 0.5570 0.5570 0.7280 0.7280 1.5654 1.5654 1.6856 1.6856 2.0083 2.0083 2.3398 2.3398 5.9136 5.9136 6.2663 6.2663 7.4904 7.4904 7.5094 7.5094 k =-0.1881 0.2274 0.7584 ( 4970 PWs) bands (ev): -11.1034 -11.1034 -10.2554 -10.2554 -9.1782 -9.1782 -9.1711 -9.1711 -3.7943 -3.7943 -3.0401 -3.0401 -1.8470 -1.8470 -1.2727 -1.2727 -1.1309 -1.1309 0.2162 0.2162 0.5472 0.5472 0.7281 0.7281 1.5750 1.5750 1.6753 1.6753 2.0158 2.0158 2.3630 2.3630 5.9420 5.9420 6.2576 6.2576 7.4835 7.4835 7.5293 7.5293 k =-0.1795 0.2171 0.7716 ( 4970 PWs) bands (ev): -11.1040 -11.1040 -10.2514 -10.2514 -9.1775 -9.1775 -9.1743 -9.1743 -3.8011 -3.8011 -3.0404 -3.0404 -1.8525 -1.8525 -1.2855 -1.2855 -1.1221 -1.1221 0.2211 0.2211 0.5413 0.5413 0.7287 0.7287 1.5837 1.5837 1.6660 1.6660 2.0227 2.0227 2.3853 2.3853 5.9704 5.9704 6.2504 6.2504 7.4744 7.4744 7.5489 7.5489 k =-0.1709 0.2067 0.7848 ( 4974 PWs) bands (ev): -11.1049 -11.1049 -10.2475 -10.2475 -9.1834 -9.1834 -9.1703 -9.1703 -3.8080 -3.8080 -3.0412 -3.0412 -1.8564 -1.8564 -1.2976 -1.2976 -1.1153 -1.1153 0.2220 0.2220 0.5397 0.5397 0.7298 0.7298 1.5915 1.5915 1.6578 1.6578 2.0286 2.0286 2.4065 2.4065 5.9988 5.9988 6.2448 6.2448 7.4630 7.4630 7.5682 7.5682 k =-0.1709 0.2067 0.7848 ( 4974 PWs) bands (ev): -11.1049 -11.1049 -10.2475 -10.2475 -9.1834 -9.1834 -9.1703 -9.1703 -3.8080 -3.8080 -3.0412 -3.0412 -1.8564 -1.8564 -1.2976 -1.2976 -1.1153 -1.1153 0.2220 0.2220 0.5397 0.5397 0.7298 0.7298 1.5915 1.5915 1.6578 1.6578 2.0286 2.0286 2.4065 2.4065 5.9988 5.9988 6.2448 6.2448 7.4630 7.4630 7.5682 7.5682 k =-0.1587 0.1919 0.7848 ( 4972 PWs) bands (ev): -11.0806 -11.0806 -10.2819 -10.2819 -9.1825 -9.1825 -9.1678 -9.1678 -3.7727 -3.7727 -3.0651 -3.0651 -1.8523 -1.8523 -1.3323 -1.3323 -1.0991 -1.0991 0.1723 0.1723 0.5531 0.5531 0.7337 0.7337 1.6310 1.6310 1.6862 1.6862 2.0359 2.0359 2.4019 2.4019 6.0184 6.0184 6.2041 6.2041 7.4493 7.4493 7.6160 7.6160 k =-0.1465 0.1772 0.7848 ( 4968 PWs) bands (ev): -11.0556 -11.0556 -10.3164 -10.3164 -9.1814 -9.1814 -9.1655 -9.1655 -3.7390 -3.7390 -3.0899 -3.0899 -1.8457 -1.8457 -1.3655 -1.3655 -1.0795 -1.0795 0.1204 0.1204 0.5672 0.5672 0.7370 0.7370 1.6698 1.6698 1.7126 1.7126 2.0428 2.0428 2.3969 2.3969 6.0347 6.0347 6.1675 6.1675 7.4349 7.4349 7.6507 7.6507 k =-0.1343 0.1624 0.7848 ( 4969 PWs) bands (ev): -11.0300 -11.0300 -10.3507 -10.3507 -9.1801 -9.1801 -9.1636 -9.1636 -3.7068 -3.7068 -3.1155 -3.1155 -1.8370 -1.8370 -1.3972 -1.3972 -1.0565 -1.0565 0.0664 0.0664 0.5818 0.5818 0.7397 0.7397 1.7072 1.7072 1.7372 1.7372 2.0499 2.0499 2.3915 2.3915 6.0477 6.0477 6.1353 6.1353 7.4199 7.4199 7.6671 7.6671 k =-0.1221 0.1477 0.7848 ( 4976 PWs) bands (ev): -11.0038 -11.0038 -10.3850 -10.3850 -9.1787 -9.1787 -9.1620 -9.1620 -3.6760 -3.6760 -3.1417 -3.1417 -1.8263 -1.8263 -1.4274 -1.4274 -1.0300 -1.0300 0.0107 0.0107 0.5964 0.5964 0.7418 0.7418 1.7422 1.7422 1.7604 1.7604 2.0576 2.0576 2.3854 2.3854 6.0572 6.0572 6.1073 6.1073 7.4045 7.4045 7.6632 7.6632 k =-0.1099 0.1329 0.7848 ( 4979 PWs) bands (ev): -10.9771 -10.9771 -10.4191 -10.4191 -9.1772 -9.1772 -9.1608 -9.1608 -3.6465 -3.6465 -3.1682 -3.1682 -1.8139 -1.8139 -1.4561 -1.4561 -0.9999 -0.9999 -0.0465 -0.0465 0.6111 0.6111 0.7432 0.7432 1.7724 1.7724 1.7839 1.7839 2.0664 2.0664 2.3782 2.3782 6.0635 6.0635 6.0836 6.0836 7.3892 7.3892 7.6426 7.6426 k =-0.0977 0.1181 0.7848 ( 4975 PWs) bands (ev): -10.9498 -10.9498 -10.4530 -10.4530 -9.1756 -9.1756 -9.1598 -9.1598 -3.6181 -3.6181 -3.1952 -3.1952 -1.8002 -1.8002 -1.4835 -1.4835 -0.9662 -0.9662 -0.1049 -0.1049 0.6254 0.6254 0.7438 0.7438 1.7948 1.7948 1.8100 1.8100 2.0771 2.0771 2.3699 2.3699 6.0631 6.0631 6.0675 6.0675 7.3745 7.3745 7.6115 7.6115 k =-0.0855 0.1034 0.7848 ( 4975 PWs) bands (ev): -10.9220 -10.9220 -10.4867 -10.4867 -9.1740 -9.1740 -9.1592 -9.1592 -3.5906 -3.5906 -3.2222 -3.2222 -1.7854 -1.7854 -1.5096 -1.5096 -0.9289 -0.9289 -0.1643 -0.1643 0.6393 0.6393 0.7435 0.7435 1.8127 1.8127 1.8346 1.8346 2.0903 2.0903 2.3602 2.3602 6.0480 6.0480 6.0673 6.0673 7.3611 7.3611 7.5750 7.5750 k =-0.0733 0.0886 0.7848 ( 4981 PWs) bands (ev): -10.8937 -10.8937 -10.5201 -10.5201 -9.1723 -9.1723 -9.1589 -9.1589 -3.5639 -3.5639 -3.2494 -3.2494 -1.7697 -1.7697 -1.5345 -1.5345 -0.8881 -0.8881 -0.2244 -0.2244 0.6527 0.6527 0.7424 0.7424 1.8283 1.8283 1.8550 1.8550 2.1063 2.1063 2.3488 2.3488 6.0362 6.0362 6.0653 6.0653 7.3498 7.3498 7.5370 7.5370 k =-0.0610 0.0738 0.7848 ( 4987 PWs) bands (ev): -10.8649 -10.8649 -10.5532 -10.5532 -9.1705 -9.1705 -9.1589 -9.1589 -3.5377 -3.5377 -3.2765 -3.2765 -1.7534 -1.7534 -1.5582 -1.5582 -0.8441 -0.8441 -0.2849 -0.2849 0.6653 0.6653 0.7404 0.7404 1.8421 1.8421 1.8704 1.8704 2.1253 2.1253 2.3356 2.3356 6.0280 6.0280 6.0612 6.0612 7.3413 7.3413 7.4995 7.4995 k =-0.0488 0.0591 0.7848 ( 4985 PWs) bands (ev): -10.8357 -10.8357 -10.5861 -10.5861 -9.1688 -9.1688 -9.1591 -9.1591 -3.5118 -3.5118 -3.3035 -3.3035 -1.7364 -1.7364 -1.5809 -1.5809 -0.7970 -0.7970 -0.3456 -0.3456 0.6772 0.6772 0.7374 0.7374 1.8542 1.8542 1.8809 1.8809 2.1467 2.1467 2.3206 2.3206 6.0231 6.0231 6.0558 6.0558 7.3364 7.3364 7.4643 7.4643 k =-0.0366 0.0443 0.7848 ( 4981 PWs) bands (ev): -10.8059 -10.8059 -10.6186 -10.6186 -9.1671 -9.1671 -9.1597 -9.1597 -3.4862 -3.4862 -3.3302 -3.3302 -1.7189 -1.7189 -1.6027 -1.6027 -0.7471 -0.7471 -0.4062 -0.4062 0.6882 0.6882 0.7334 0.7334 1.8647 1.8647 1.8871 1.8871 2.1700 2.1700 2.3035 2.3035 6.0213 6.0213 6.0493 6.0493 7.3356 7.3356 7.4323 7.4323 k =-0.0244 0.0295 0.7848 ( 4981 PWs) bands (ev): -10.7757 -10.7757 -10.6508 -10.6508 -9.1655 -9.1655 -9.1605 -9.1605 -3.4606 -3.4606 -3.3568 -3.3568 -1.7009 -1.7009 -1.6237 -1.6237 -0.6946 -0.6946 -0.4662 -0.4662 0.6982 0.6982 0.7285 0.7285 1.8736 1.8736 1.8896 1.8896 2.1940 2.1940 2.2846 2.2846 6.0221 6.0221 6.0425 6.0425 7.3395 7.3395 7.4042 7.4042 k =-0.0122 0.0148 0.7848 ( 4971 PWs) bands (ev): -10.7451 -10.7451 -10.6826 -10.6826 -9.1640 -9.1640 -9.1615 -9.1615 -3.4349 -3.4349 -3.3831 -3.3831 -1.6824 -1.6824 -1.6439 -1.6439 -0.6399 -0.6399 -0.5254 -0.5254 0.7073 0.7073 0.7224 0.7224 1.8807 1.8807 1.8890 1.8890 2.2181 2.2181 2.2639 2.2639 6.0250 6.0250 6.0358 6.0358 7.3482 7.3482 7.3807 7.3807 k = 0.0000 0.0000 0.7848 ( 4968 PWs) bands (ev): -10.7141 -10.7141 -10.7140 -10.7140 -9.1627 -9.1627 -9.1626 -9.1626 -3.4091 -3.4091 -3.4091 -3.4091 -1.6635 -1.6635 -1.6634 -1.6634 -0.5834 -0.5834 -0.5834 -0.5834 0.7154 0.7154 0.7154 0.7154 1.8859 1.8859 1.8860 1.8860 2.2415 2.2415 2.2416 2.2416 6.0298 6.0298 6.0298 6.0298 7.3619 7.3619 7.3619 7.3619 k = 0.0000 0.0000 0.7848 ( 4968 PWs) bands (ev): -10.7141 -10.7141 -10.7140 -10.7140 -9.1627 -9.1627 -9.1626 -9.1626 -3.4091 -3.4091 -3.4091 -3.4091 -1.6635 -1.6635 -1.6634 -1.6634 -0.5834 -0.5834 -0.5834 -0.5834 0.7154 0.7154 0.7154 0.7154 1.8859 1.8859 1.8860 1.8860 2.2415 2.2415 2.2416 2.2416 6.0298 6.0298 6.0298 6.0298 7.3619 7.3619 7.3619 7.3619 k = 0.0147 0.0122 0.7848 ( 4970 PWs) bands (ev): -10.7141 -10.7141 -10.7140 -10.7140 -9.1627 -9.1627 -9.1626 -9.1626 -3.4089 -3.4089 -3.4089 -3.4089 -1.6640 -1.6640 -1.6639 -1.6639 -0.5837 -0.5837 -0.5836 -0.5836 0.7164 0.7164 0.7166 0.7166 1.8859 1.8859 1.8867 1.8867 2.2403 2.2403 2.2410 2.2410 6.0305 6.0305 6.0306 6.0306 7.3613 7.3613 7.3616 7.3616 k = 0.0294 0.0243 0.7848 ( 4976 PWs) bands (ev): -10.7141 -10.7141 -10.7140 -10.7140 -9.1628 -9.1628 -9.1626 -9.1626 -3.4083 -3.4083 -3.4082 -3.4082 -1.6656 -1.6656 -1.6655 -1.6655 -0.5844 -0.5844 -0.5842 -0.5842 0.7196 0.7196 0.7199 0.7199 1.8865 1.8865 1.8882 1.8882 2.2370 2.2370 2.2384 2.2384 6.0326 6.0326 6.0328 6.0328 7.3597 7.3597 7.3602 7.3602 k = 0.0441 0.0365 0.7848 ( 4986 PWs) bands (ev): -10.7141 -10.7141 -10.7140 -10.7140 -9.1628 -9.1628 -9.1627 -9.1627 -3.4073 -3.4073 -3.4072 -3.4072 -1.6682 -1.6682 -1.6680 -1.6680 -0.5855 -0.5855 -0.5851 -0.5851 0.7248 0.7248 0.7252 0.7252 1.8878 1.8878 1.8904 1.8904 2.2318 2.2318 2.2340 2.2340 6.0361 6.0361 6.0364 6.0364 7.3572 7.3572 7.3579 7.3579 k = 0.0588 0.0486 0.7848 ( 4988 PWs) bands (ev): -10.7141 -10.7141 -10.7140 -10.7140 -9.1628 -9.1628 -9.1627 -9.1627 -3.4059 -3.4059 -3.4058 -3.4058 -1.6717 -1.6717 -1.6714 -1.6714 -0.5869 -0.5869 -0.5864 -0.5864 0.7319 0.7319 0.7324 0.7324 1.8899 1.8899 1.8933 1.8933 2.2249 2.2249 2.2277 2.2277 6.0410 6.0410 6.0412 6.0412 7.3537 7.3537 7.3546 7.3546 k = 0.0735 0.0608 0.7848 ( 4988 PWs) bands (ev): -10.7141 -10.7141 -10.7140 -10.7140 -9.1629 -9.1629 -9.1628 -9.1628 -3.4042 -3.4042 -3.4042 -3.4042 -1.6760 -1.6760 -1.6756 -1.6756 -0.5886 -0.5886 -0.5881 -0.5881 0.7406 0.7406 0.7412 0.7412 1.8927 1.8927 1.8969 1.8969 2.2163 2.2163 2.2197 2.2197 6.0470 6.0470 6.0473 6.0473 7.3493 7.3493 7.3504 7.3504 k = 0.0882 0.0730 0.7848 ( 4992 PWs) bands (ev): -10.7140 -10.7140 -10.7139 -10.7139 -9.1630 -9.1630 -9.1628 -9.1628 -3.4023 -3.4023 -3.4022 -3.4022 -1.6809 -1.6809 -1.6805 -1.6805 -0.5904 -0.5904 -0.5899 -0.5899 0.7507 0.7507 0.7513 0.7513 1.8964 1.8964 1.9012 1.9012 2.2061 2.2061 2.2102 2.2102 6.0540 6.0540 6.0543 6.0543 7.3440 7.3440 7.3453 7.3453 k = 0.1029 0.0851 0.7848 ( 4988 PWs) bands (ev): -10.7140 -10.7140 -10.7139 -10.7139 -9.1630 -9.1630 -9.1629 -9.1629 -3.4001 -3.4001 -3.4001 -3.4001 -1.6862 -1.6862 -1.6858 -1.6858 -0.5925 -0.5925 -0.5919 -0.5919 0.7617 0.7617 0.7624 0.7624 1.9008 1.9008 1.9063 1.9063 2.1945 2.1945 2.1992 2.1992 6.0618 6.0618 6.0622 6.0622 7.3379 7.3379 7.3393 7.3393 k = 0.1176 0.0973 0.7848 ( 4994 PWs) bands (ev): -10.7140 -10.7140 -10.7139 -10.7139 -9.1631 -9.1631 -9.1630 -9.1630 -3.3978 -3.3978 -3.3978 -3.3978 -1.6919 -1.6919 -1.6915 -1.6915 -0.5945 -0.5945 -0.5939 -0.5939 0.7733 0.7733 0.7741 0.7741 1.9060 1.9060 1.9121 1.9121 2.1818 2.1818 2.1871 2.1871 6.0701 6.0701 6.0705 6.0705 7.3312 7.3312 7.3327 7.3327 k = 0.1324 0.1094 0.7848 ( 4992 PWs) bands (ev): -10.7140 -10.7140 -10.7139 -10.7139 -9.1632 -9.1632 -9.1631 -9.1631 -3.3955 -3.3955 -3.3954 -3.3954 -1.6976 -1.6976 -1.6972 -1.6972 -0.5966 -0.5966 -0.5960 -0.5960 0.7852 0.7852 0.7860 0.7860 1.9120 1.9120 1.9187 1.9187 2.1682 2.1682 2.1739 2.1739 6.0788 6.0788 6.0792 6.0792 7.3241 7.3241 7.3255 7.3255 k = 0.1471 0.1216 0.7848 ( 4996 PWs) bands (ev): -10.7139 -10.7139 -10.7139 -10.7139 -9.1632 -9.1632 -9.1631 -9.1631 -3.3932 -3.3932 -3.3932 -3.3932 -1.7033 -1.7033 -1.7029 -1.7029 -0.5985 -0.5985 -0.5980 -0.5980 0.7969 0.7969 0.7977 0.7977 1.9188 1.9188 1.9258 1.9258 2.1540 2.1540 2.1601 2.1601 6.0875 6.0875 6.0879 6.0879 7.3167 7.3167 7.3181 7.3181 k = 0.1618 0.1338 0.7848 ( 4998 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1633 -9.1633 -9.1632 -9.1632 -3.3910 -3.3910 -3.3910 -3.3910 -1.7086 -1.7086 -1.7082 -1.7082 -0.6004 -0.6004 -0.5998 -0.5998 0.8080 0.8080 0.8087 0.8087 1.9263 1.9263 1.9335 1.9335 2.1395 2.1395 2.1459 2.1459 6.0959 6.0959 6.0963 6.0963 7.3094 7.3094 7.3107 7.3107 k = 0.1765 0.1459 0.7848 ( 4998 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1634 -9.1634 -9.1633 -9.1633 -3.3890 -3.3890 -3.3890 -3.3890 -1.7135 -1.7135 -1.7131 -1.7131 -0.6020 -0.6020 -0.6015 -0.6015 0.8182 0.8182 0.8188 0.8188 1.9344 1.9344 1.9416 1.9416 2.1252 2.1252 2.1316 2.1316 6.1037 6.1037 6.1041 6.1041 7.3024 7.3024 7.3036 7.3036 k = 0.1912 0.1581 0.7848 ( 4994 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1634 -9.1634 -9.1633 -9.1633 -3.3873 -3.3873 -3.3872 -3.3872 -1.7177 -1.7177 -1.7174 -1.7174 -0.6033 -0.6033 -0.6030 -0.6030 0.8270 0.8270 0.8276 0.8276 1.9427 1.9427 1.9496 1.9496 2.1117 2.1117 2.1179 2.1179 6.1106 6.1106 6.1109 6.1109 7.2961 7.2961 7.2971 7.2971 k = 0.2059 0.1702 0.7848 ( 4996 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1635 -9.1635 -9.1634 -9.1634 -3.3858 -3.3858 -3.3858 -3.3858 -1.7211 -1.7211 -1.7209 -1.7209 -0.6044 -0.6044 -0.6041 -0.6041 0.8343 0.8343 0.8348 0.8348 1.9510 1.9510 1.9572 1.9572 2.0996 2.0996 2.1052 2.1052 6.1163 6.1163 6.1166 6.1166 7.2909 7.2909 7.2917 7.2917 k = 0.2206 0.1824 0.7848 ( 4986 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1635 -9.1635 -9.1634 -9.1634 -3.3848 -3.3848 -3.3847 -3.3847 -1.7237 -1.7237 -1.7235 -1.7235 -0.6052 -0.6052 -0.6050 -0.6050 0.8397 0.8397 0.8400 0.8400 1.9586 1.9586 1.9633 1.9633 2.0901 2.0901 2.0944 2.0944 6.1206 6.1206 6.1208 6.1208 7.2869 7.2869 7.2875 7.2875 k = 0.2353 0.1946 0.7848 ( 4984 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1635 -9.1635 -9.1634 -9.1634 -3.3841 -3.3841 -3.3841 -3.3841 -1.7252 -1.7252 -1.7251 -1.7251 -0.6057 -0.6057 -0.6056 -0.6056 0.8431 0.8431 0.8432 0.8432 1.9644 1.9644 1.9671 1.9671 2.0842 2.0842 2.0866 2.0866 6.1233 6.1233 6.1234 6.1234 7.2845 7.2845 7.2848 7.2848 k = 0.2500 0.2067 0.7848 ( 4984 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1635 -9.1635 -9.1634 -9.1634 -3.3839 -3.3839 -3.3839 -3.3839 -1.7257 -1.7257 -1.7257 -1.7257 -0.6058 -0.6058 -0.6058 -0.6058 0.8442 0.8442 0.8443 0.8443 1.9675 1.9675 1.9675 1.9675 2.0829 2.0829 2.0830 2.0830 6.1242 6.1242 6.1243 6.1243 7.2838 7.2838 7.2838 7.2838 k = 0.2500 0.2067 0.7848 ( 4984 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1635 -9.1635 -9.1634 -9.1634 -3.3839 -3.3839 -3.3839 -3.3839 -1.7257 -1.7257 -1.7257 -1.7257 -0.6058 -0.6058 -0.6058 -0.6058 0.8442 0.8442 0.8443 0.8443 1.9675 1.9675 1.9675 1.9675 2.0829 2.0829 2.0830 2.0830 6.1242 6.1242 6.1243 6.1243 7.2838 7.2838 7.2838 7.2838 k = 0.2411 0.2175 0.7711 ( 4986 PWs) bands (ev): -10.7140 -10.7140 -10.7139 -10.7139 -9.1633 -9.1633 -9.1632 -9.1632 -3.3837 -3.3837 -3.3837 -3.3837 -1.7252 -1.7252 -1.7252 -1.7252 -0.6061 -0.6061 -0.6058 -0.6058 0.8435 0.8435 0.8436 0.8436 1.9602 1.9602 1.9682 1.9682 2.0817 2.0817 2.0894 2.0894 6.1240 6.1240 6.1243 6.1243 7.2858 7.2858 7.2861 7.2861 k = 0.2321 0.2283 0.7573 ( 4982 PWs) bands (ev): -10.7145 -10.7145 -10.7144 -10.7144 -9.1626 -9.1626 -9.1625 -9.1625 -3.3833 -3.3833 -3.3832 -3.3832 -1.7239 -1.7239 -1.7238 -1.7238 -0.6069 -0.6069 -0.6062 -0.6062 0.8414 0.8414 0.8415 0.8415 1.9481 1.9481 1.9622 1.9622 2.0860 2.0860 2.0994 2.0994 6.1236 6.1236 6.1241 6.1241 7.2920 7.2920 7.2926 7.2926 k = 0.2232 0.2391 0.7436 ( 4980 PWs) bands (ev): -10.7153 -10.7153 -10.7152 -10.7152 -9.1615 -9.1615 -9.1614 -9.1614 -3.3825 -3.3825 -3.3825 -3.3825 -1.7217 -1.7217 -1.7216 -1.7216 -0.6081 -0.6081 -0.6071 -0.6071 0.8380 0.8380 0.8381 0.8381 1.9329 1.9329 1.9509 1.9509 2.0942 2.0942 2.1111 2.1111 6.1231 6.1231 6.1238 6.1238 7.3023 7.3023 7.3032 7.3032 k = 0.2143 0.2499 0.7298 ( 4980 PWs) bands (ev): -10.7164 -10.7164 -10.7163 -10.7163 -9.1599 -9.1599 -9.1598 -9.1598 -3.3814 -3.3814 -3.3814 -3.3814 -1.7186 -1.7186 -1.7184 -1.7184 -0.6097 -0.6097 -0.6083 -0.6083 0.8333 0.8333 0.8335 0.8335 1.9159 1.9159 1.9362 1.9362 2.1044 2.1044 2.1233 2.1233 6.1225 6.1225 6.1234 6.1234 7.3164 7.3164 7.3177 7.3177 k = 0.2054 0.2607 0.7161 ( 4980 PWs) bands (ev): -10.7178 -10.7178 -10.7177 -10.7177 -9.1579 -9.1579 -9.1578 -9.1578 -3.3801 -3.3801 -3.3800 -3.3800 -1.7147 -1.7147 -1.7145 -1.7145 -0.6117 -0.6117 -0.6100 -0.6100 0.8275 0.8275 0.8277 0.8277 1.8978 1.8978 1.9195 1.9195 2.1152 2.1152 2.1353 2.1353 6.1220 6.1220 6.1231 6.1231 7.3341 7.3341 7.3357 7.3357 k = 0.1964 0.2715 0.7024 ( 4992 PWs) bands (ev): -10.7195 -10.7195 -10.7194 -10.7194 -9.1556 -9.1556 -9.1555 -9.1555 -3.3784 -3.3784 -3.3783 -3.3783 -1.7100 -1.7100 -1.7098 -1.7098 -0.6142 -0.6142 -0.6122 -0.6122 0.8207 0.8207 0.8209 0.8209 1.8792 1.8792 1.9017 1.9017 2.1259 2.1259 2.1466 2.1466 6.1218 6.1218 6.1230 6.1230 7.3550 7.3550 7.3568 7.3568 k = 0.1875 0.2823 0.6886 ( 4994 PWs) bands (ev): -10.7214 -10.7214 -10.7213 -10.7213 -9.1529 -9.1529 -9.1528 -9.1528 -3.3765 -3.3765 -3.3764 -3.3764 -1.7046 -1.7046 -1.7044 -1.7044 -0.6171 -0.6171 -0.6148 -0.6148 0.8131 0.8131 0.8132 0.8132 1.8604 1.8604 1.8834 1.8834 2.1359 2.1359 2.1569 2.1569 6.1219 6.1219 6.1232 6.1232 7.3786 7.3786 7.3806 7.3806 k = 0.1786 0.2931 0.6749 ( 4990 PWs) bands (ev): -10.7235 -10.7235 -10.7234 -10.7234 -9.1499 -9.1499 -9.1497 -9.1497 -3.3743 -3.3743 -3.3742 -3.3742 -1.6986 -1.6986 -1.6983 -1.6983 -0.6205 -0.6205 -0.6179 -0.6179 0.8049 0.8049 0.8050 0.8050 1.8416 1.8416 1.8648 1.8648 2.1449 2.1449 2.1659 2.1659 6.1224 6.1224 6.1238 6.1238 7.4045 7.4045 7.4067 7.4067 k = 0.1696 0.3039 0.6612 ( 4990 PWs) bands (ev): -10.7259 -10.7259 -10.7258 -10.7258 -9.1466 -9.1466 -9.1464 -9.1464 -3.3718 -3.3718 -3.3717 -3.3717 -1.6920 -1.6920 -1.6917 -1.6917 -0.6244 -0.6244 -0.6215 -0.6215 0.7962 0.7962 0.7963 0.7963 1.8230 1.8230 1.8462 1.8462 2.1527 2.1527 2.1736 2.1736 6.1235 6.1235 6.1249 6.1249 7.4321 7.4321 7.4345 7.4345 k = 0.1607 0.3147 0.6474 ( 4990 PWs) bands (ev): -10.7284 -10.7284 -10.7283 -10.7283 -9.1430 -9.1430 -9.1429 -9.1429 -3.3691 -3.3691 -3.3690 -3.3690 -1.6849 -1.6849 -1.6845 -1.6845 -0.6287 -0.6287 -0.6256 -0.6256 0.7873 0.7873 0.7874 0.7874 1.8046 1.8046 1.8278 1.8278 2.1592 2.1592 2.1799 2.1799 6.1252 6.1252 6.1266 6.1266 7.4611 7.4611 7.4636 7.4636 k = 0.1518 0.3255 0.6337 ( 4984 PWs) bands (ev): -10.7310 -10.7310 -10.7309 -10.7309 -9.1393 -9.1393 -9.1392 -9.1392 -3.3662 -3.3662 -3.3661 -3.3661 -1.6774 -1.6774 -1.6770 -1.6770 -0.6336 -0.6336 -0.6303 -0.6303 0.7784 0.7784 0.7786 0.7786 1.7867 1.7867 1.8096 1.8096 2.1644 2.1644 2.1847 2.1847 6.1276 6.1276 6.1290 6.1290 7.4907 7.4907 7.4933 7.4933 k = 0.1429 0.3363 0.6199 ( 4990 PWs) bands (ev): -10.7337 -10.7337 -10.7336 -10.7336 -9.1355 -9.1355 -9.1353 -9.1353 -3.3632 -3.3632 -3.3631 -3.3631 -1.6696 -1.6696 -1.6692 -1.6692 -0.6389 -0.6389 -0.6354 -0.6354 0.7697 0.7697 0.7699 0.7699 1.7693 1.7693 1.7918 1.7918 2.1684 2.1684 2.1882 2.1882 6.1306 6.1306 6.1319 6.1319 7.5205 7.5205 7.5233 7.5233 k = 0.1339 0.3471 0.6062 ( 4980 PWs) bands (ev): -10.7364 -10.7364 -10.7363 -10.7363 -9.1315 -9.1315 -9.1314 -9.1314 -3.3599 -3.3599 -3.3598 -3.3598 -1.6616 -1.6616 -1.6611 -1.6611 -0.6447 -0.6447 -0.6410 -0.6410 0.7613 0.7613 0.7616 0.7616 1.7524 1.7524 1.7744 1.7744 2.1711 2.1711 2.1904 2.1904 6.1342 6.1342 6.1355 6.1355 7.5501 7.5501 7.5529 7.5529 k = 0.1250 0.3579 0.5925 ( 4978 PWs) bands (ev): -10.7392 -10.7392 -10.7391 -10.7391 -9.1276 -9.1276 -9.1274 -9.1274 -3.3566 -3.3566 -3.3565 -3.3565 -1.6535 -1.6535 -1.6530 -1.6530 -0.6509 -0.6509 -0.6471 -0.6471 0.7535 0.7535 0.7539 0.7539 1.7361 1.7361 1.7574 1.7574 2.1727 2.1727 2.1913 2.1913 6.1384 6.1384 6.1397 6.1397 7.5789 7.5789 7.5817 7.5817 k = 0.1161 0.3687 0.5787 ( 4970 PWs) bands (ev): -10.7420 -10.7420 -10.7419 -10.7419 -9.1236 -9.1236 -9.1235 -9.1235 -3.3532 -3.3532 -3.3531 -3.3531 -1.6454 -1.6454 -1.6448 -1.6448 -0.6574 -0.6574 -0.6535 -0.6535 0.7464 0.7464 0.7469 0.7469 1.7204 1.7204 1.7409 1.7409 2.1733 2.1733 2.1912 2.1912 6.1432 6.1432 6.1443 6.1443 7.6065 7.6065 7.6094 7.6094 k = 0.1071 0.3795 0.5650 ( 4970 PWs) bands (ev): -10.7447 -10.7447 -10.7446 -10.7446 -9.1197 -9.1197 -9.1196 -9.1196 -3.3498 -3.3498 -3.3497 -3.3497 -1.6373 -1.6373 -1.6367 -1.6367 -0.6641 -0.6641 -0.6602 -0.6602 0.7400 0.7400 0.7406 0.7406 1.7055 1.7055 1.7250 1.7250 2.1730 2.1730 2.1900 2.1900 6.1482 6.1482 6.1493 6.1493 7.6325 7.6325 7.6354 7.6354 k = 0.0982 0.3903 0.5512 ( 4972 PWs) bands (ev): -10.7474 -10.7474 -10.7473 -10.7473 -9.1159 -9.1159 -9.1158 -9.1158 -3.3464 -3.3464 -3.3463 -3.3463 -1.6294 -1.6294 -1.6288 -1.6288 -0.6711 -0.6711 -0.6672 -0.6672 0.7346 0.7346 0.7351 0.7351 1.6912 1.6912 1.7097 1.7097 2.1720 2.1720 2.1881 2.1881 6.1536 6.1536 6.1545 6.1545 7.6568 7.6568 7.6596 7.6596 k = 0.0893 0.4011 0.5375 ( 4980 PWs) bands (ev): -10.7499 -10.7499 -10.7498 -10.7498 -9.1123 -9.1123 -9.1122 -9.1122 -3.3431 -3.3431 -3.3430 -3.3430 -1.6218 -1.6218 -1.6211 -1.6211 -0.6780 -0.6780 -0.6743 -0.6743 0.7300 0.7300 0.7306 0.7306 1.6778 1.6778 1.6951 1.6951 2.1705 2.1705 2.1855 2.1855 6.1591 6.1591 6.1599 6.1599 7.6790 7.6790 7.6817 7.6817 k = 0.0804 0.4119 0.5238 ( 4984 PWs) bands (ev): -10.7523 -10.7523 -10.7522 -10.7522 -9.1089 -9.1089 -9.1088 -9.1088 -3.3399 -3.3399 -3.3398 -3.3398 -1.6146 -1.6146 -1.6139 -1.6139 -0.6849 -0.6849 -0.6814 -0.6814 0.7263 0.7263 0.7269 0.7269 1.6653 1.6653 1.6812 1.6812 2.1686 2.1686 2.1824 2.1824 6.1646 6.1646 6.1653 6.1653 7.6990 7.6990 7.7016 7.7016 k = 0.0714 0.4227 0.5100 ( 4982 PWs) bands (ev): -10.7545 -10.7545 -10.7544 -10.7544 -9.1057 -9.1057 -9.1056 -9.1056 -3.3368 -3.3368 -3.3367 -3.3367 -1.6078 -1.6078 -1.6071 -1.6071 -0.6916 -0.6916 -0.6883 -0.6883 0.7234 0.7234 0.7240 0.7240 1.6537 1.6537 1.6683 1.6683 2.1664 2.1664 2.1791 2.1791 6.1699 6.1699 6.1706 6.1706 7.7167 7.7167 7.7192 7.7192 k = 0.0625 0.4335 0.4963 ( 4988 PWs) bands (ev): -10.7565 -10.7565 -10.7564 -10.7564 -9.1028 -9.1028 -9.1027 -9.1027 -3.3340 -3.3340 -3.3339 -3.3339 -1.6015 -1.6015 -1.6009 -1.6009 -0.6980 -0.6980 -0.6949 -0.6949 0.7213 0.7213 0.7218 0.7218 1.6433 1.6433 1.6563 1.6563 2.1643 2.1643 2.1755 2.1755 6.1750 6.1750 6.1756 6.1756 7.7322 7.7322 7.7345 7.7345 k = 0.0536 0.4443 0.4825 ( 4988 PWs) bands (ev): -10.7583 -10.7583 -10.7582 -10.7582 -9.1002 -9.1002 -9.1001 -9.1001 -3.3314 -3.3314 -3.3313 -3.3313 -1.5959 -1.5959 -1.5953 -1.5953 -0.7038 -0.7038 -0.7010 -0.7010 0.7198 0.7198 0.7203 0.7203 1.6340 1.6340 1.6454 1.6454 2.1622 2.1622 2.1720 2.1720 6.1797 6.1797 6.1802 6.1802 7.7455 7.7455 7.7475 7.7475 k = 0.0446 0.4551 0.4688 ( 4992 PWs) bands (ev): -10.7599 -10.7599 -10.7598 -10.7598 -9.0980 -9.0980 -9.0979 -9.0979 -3.3292 -3.3292 -3.3291 -3.3291 -1.5910 -1.5910 -1.5905 -1.5905 -0.7090 -0.7090 -0.7066 -0.7066 0.7188 0.7188 0.7193 0.7193 1.6261 1.6261 1.6358 1.6358 2.1603 2.1603 2.1686 2.1686 6.1839 6.1839 6.1843 6.1843 7.7566 7.7566 7.7583 7.7583 k = 0.0357 0.4659 0.4551 ( 5000 PWs) bands (ev): -10.7612 -10.7612 -10.7611 -10.7611 -9.0961 -9.0961 -9.0960 -9.0960 -3.3273 -3.3273 -3.3272 -3.3272 -1.5869 -1.5869 -1.5864 -1.5864 -0.7134 -0.7134 -0.7114 -0.7114 0.7183 0.7183 0.7186 0.7186 1.6196 1.6196 1.6275 1.6275 2.1588 2.1588 2.1655 2.1655 6.1875 6.1875 6.1878 6.1878 7.7656 7.7656 7.7670 7.7670 k = 0.0268 0.4767 0.4413 ( 5006 PWs) bands (ev): -10.7622 -10.7622 -10.7621 -10.7621 -9.0947 -9.0947 -9.0945 -9.0945 -3.3257 -3.3257 -3.3257 -3.3257 -1.5836 -1.5836 -1.5832 -1.5832 -0.7169 -0.7169 -0.7154 -0.7154 0.7180 0.7180 0.7183 0.7183 1.6147 1.6147 1.6206 1.6206 2.1577 2.1577 2.1628 2.1628 6.1903 6.1903 6.1906 6.1906 7.7725 7.7725 7.7736 7.7736 k = 0.0179 0.4875 0.4276 ( 5006 PWs) bands (ev): -10.7629 -10.7629 -10.7628 -10.7628 -9.0936 -9.0936 -9.0935 -9.0935 -3.3246 -3.3246 -3.3246 -3.3246 -1.5811 -1.5811 -1.5809 -1.5809 -0.7194 -0.7194 -0.7183 -0.7183 0.7179 0.7179 0.7181 0.7181 1.6114 1.6114 1.6154 1.6154 2.1571 2.1571 2.1606 2.1606 6.1924 6.1924 6.1926 6.1926 7.7775 7.7775 7.7782 7.7782 k = 0.0089 0.4983 0.4139 ( 4998 PWs) bands (ev): -10.7634 -10.7634 -10.7633 -10.7633 -9.0929 -9.0929 -9.0928 -9.0928 -3.3240 -3.3240 -3.3239 -3.3239 -1.5797 -1.5797 -1.5795 -1.5795 -0.7208 -0.7208 -0.7203 -0.7203 0.7179 0.7179 0.7180 0.7180 1.6098 1.6098 1.6118 1.6118 2.1571 2.1571 2.1588 2.1588 6.1937 6.1937 6.1938 6.1938 7.7805 7.7805 7.7809 7.7809 k = 0.0000 0.5091 0.4001 ( 4992 PWs) bands (ev): -10.7635 -10.7635 -10.7634 -10.7634 -9.0927 -9.0927 -9.0926 -9.0926 -3.3237 -3.3237 -3.3237 -3.3237 -1.5791 -1.5791 -1.5791 -1.5791 -0.7211 -0.7211 -0.7211 -0.7211 0.7179 0.7179 0.7180 0.7180 1.6099 1.6099 1.6099 1.6099 2.1577 2.1577 2.1577 2.1577 6.1942 6.1942 6.1942 6.1942 7.7817 7.7817 7.7817 7.7817 k = 0.0000 0.5091 0.4001 ( 4992 PWs) bands (ev): -10.7635 -10.7635 -10.7634 -10.7634 -9.0927 -9.0927 -9.0926 -9.0926 -3.3237 -3.3237 -3.3237 -3.3237 -1.5791 -1.5791 -1.5791 -1.5791 -0.7211 -0.7211 -0.7211 -0.7211 0.7179 0.7179 0.7180 0.7180 1.6099 1.6099 1.6099 1.6099 2.1577 2.1577 2.1577 2.1577 6.1942 6.1942 6.1942 6.1942 7.7817 7.7817 7.7817 7.7817 k = 0.0176 0.5146 0.3931 ( 4996 PWs) bands (ev): -10.7833 -10.7833 -10.7432 -10.7432 -9.0979 -9.0979 -9.0880 -9.0880 -3.3332 -3.3332 -3.3142 -3.3142 -1.5847 -1.5847 -1.5732 -1.5732 -0.7647 -0.7647 -0.6767 -0.6767 0.7144 0.7144 0.7226 0.7226 1.5952 1.5952 1.6250 1.6250 2.1533 2.1533 2.1608 2.1608 6.1665 6.1665 6.2195 6.2195 7.7468 7.7468 7.8145 7.8145 k = 0.0351 0.5202 0.3860 ( 4997 PWs) bands (ev): -10.8027 -10.8027 -10.7225 -10.7225 -9.1037 -9.1037 -9.0839 -9.0839 -3.3428 -3.3428 -3.3044 -3.3044 -1.5900 -1.5900 -1.5670 -1.5670 -0.8073 -0.8073 -0.6318 -0.6318 0.7119 0.7119 0.7281 0.7281 1.5808 1.5808 1.6405 1.6405 2.1479 2.1479 2.1625 2.1625 6.1368 6.1368 6.2421 6.2421 7.7112 7.7112 7.8438 7.8438 k = 0.0527 0.5257 0.3789 ( 4997 PWs) bands (ev): -10.8218 -10.8218 -10.7014 -10.7014 -9.1099 -9.1099 -9.0803 -9.0803 -3.3529 -3.3529 -3.2943 -3.2943 -1.5949 -1.5949 -1.5604 -1.5604 -0.8485 -0.8485 -0.5867 -0.5867 0.7106 0.7106 0.7344 0.7344 1.5666 1.5666 1.6565 1.6565 2.1414 2.1414 2.1627 2.1627 6.1054 6.1054 6.2618 6.2618 7.6762 7.6762 7.8681 7.8681 k = 0.0703 0.5313 0.3719 ( 4991 PWs) bands (ev): -10.8405 -10.8405 -10.6797 -10.6797 -9.1165 -9.1165 -9.0774 -9.0774 -3.3636 -3.3636 -3.2836 -3.2836 -1.5993 -1.5993 -1.5534 -1.5534 -0.8883 -0.8883 -0.5416 -0.5416 0.7105 0.7105 0.7414 0.7414 1.5525 1.5525 1.6732 1.6732 2.1339 2.1339 2.1613 2.1613 6.0728 6.0728 6.2784 6.2784 7.6427 7.6427 7.8852 7.8852 k = 0.0878 0.5368 0.3648 ( 4988 PWs) bands (ev): -10.8589 -10.8589 -10.6575 -10.6575 -9.1234 -9.1234 -9.0751 -9.0751 -3.3753 -3.3753 -3.2722 -3.2722 -1.6033 -1.6033 -1.5460 -1.5460 -0.9262 -0.9262 -0.4968 -0.4968 0.7116 0.7116 0.7489 0.7489 1.5383 1.5383 1.6905 1.6905 2.1257 2.1257 2.1580 2.1580 6.0393 6.0393 6.2918 6.2918 7.6118 7.6118 7.8930 7.8930 k = 0.1054 0.5423 0.3578 ( 4982 PWs) bands (ev): -10.8771 -10.8771 -10.6348 -10.6348 -9.1306 -9.1306 -9.0735 -9.0735 -3.3881 -3.3881 -3.2601 -3.2601 -1.6067 -1.6067 -1.5381 -1.5381 -0.9621 -0.9621 -0.4524 -0.4524 0.7140 0.7140 0.7567 0.7567 1.5241 1.5241 1.7086 1.7086 2.1167 2.1167 2.1529 2.1529 6.0054 6.0054 6.3023 6.3023 7.5843 7.5843 7.8891 7.8891 k = 0.1230 0.5479 0.3507 ( 4983 PWs) bands (ev): -10.8950 -10.8950 -10.6116 -10.6116 -9.1380 -9.1380 -9.0724 -9.0724 -3.4024 -3.4024 -3.2473 -3.2473 -1.6094 -1.6094 -1.5297 -1.5297 -0.9957 -0.9957 -0.4087 -0.4087 0.7174 0.7174 0.7645 0.7645 1.5096 1.5096 1.7275 1.7275 2.1071 2.1071 2.1457 2.1457 5.9712 5.9712 6.3101 6.3101 7.5609 7.5609 7.8720 7.8720 k = 0.1405 0.5534 0.3437 ( 4987 PWs) bands (ev): -10.9128 -10.9128 -10.5879 -10.5879 -9.1455 -9.1455 -9.0719 -9.0719 -3.4184 -3.4184 -3.2337 -3.2337 -1.6113 -1.6113 -1.5210 -1.5210 -1.0267 -1.0267 -0.3658 -0.3658 0.7219 0.7219 0.7723 0.7723 1.4950 1.4950 1.7471 1.7471 2.0968 2.0968 2.1363 2.1363 5.9372 5.9372 6.3158 6.3158 7.5419 7.5419 7.8419 7.8419 k = 0.1581 0.5590 0.3366 ( 4987 PWs) bands (ev): -10.9304 -10.9304 -10.5637 -10.5637 -9.1529 -9.1529 -9.0720 -9.0720 -3.4361 -3.4361 -3.2194 -3.2194 -1.6122 -1.6122 -1.5120 -1.5120 -1.0547 -1.0547 -0.3240 -0.3240 0.7273 0.7273 0.7797 0.7797 1.4800 1.4800 1.7676 1.7676 2.0861 2.0861 2.1247 2.1247 5.9037 5.9037 6.3199 6.3199 7.5276 7.5276 7.8007 7.8007 k = 0.1757 0.5645 0.3295 ( 4985 PWs) bands (ev): -10.9479 -10.9479 -10.5389 -10.5389 -9.1603 -9.1603 -9.0727 -9.0727 -3.4558 -3.4558 -3.2045 -3.2045 -1.6119 -1.6119 -1.5030 -1.5030 -1.0794 -1.0794 -0.2834 -0.2834 0.7335 0.7335 0.7865 0.7865 1.4649 1.4649 1.7890 1.7890 2.0748 2.0748 2.1107 2.1107 5.8708 5.8708 6.3232 6.3232 7.5178 7.5178 7.7514 7.7514 k = 0.1932 0.5701 0.3225 ( 4985 PWs) bands (ev): -10.9654 -10.9654 -10.5137 -10.5137 -9.1676 -9.1676 -9.0738 -9.0738 -3.4776 -3.4776 -3.1890 -3.1890 -1.6103 -1.6103 -1.4945 -1.4945 -1.1003 -1.1003 -0.2440 -0.2440 0.7402 0.7402 0.7926 0.7926 1.4495 1.4495 1.8112 1.8112 2.0632 2.0632 2.0943 2.0943 5.8388 5.8388 6.3265 6.3265 7.5123 7.5123 7.6967 7.6967 k = 0.2108 0.5756 0.3154 ( 4984 PWs) bands (ev): -10.9828 -10.9828 -10.4879 -10.4879 -9.1745 -9.1745 -9.0754 -9.0754 -3.5016 -3.5016 -3.1730 -3.1730 -1.6073 -1.6073 -1.4869 -1.4869 -1.1168 -1.1168 -0.2059 -0.2059 0.7470 0.7470 0.7976 0.7976 1.4341 1.4341 1.8342 1.8342 2.0511 2.0511 2.0756 2.0756 5.8080 5.8080 6.3307 6.3307 7.5108 7.5108 7.6391 7.6391 k = 0.2284 0.5812 0.3084 ( 4981 PWs) bands (ev): -11.0003 -11.0003 -10.4617 -10.4617 -9.1811 -9.1811 -9.0774 -9.0774 -3.5276 -3.5276 -3.1568 -3.1568 -1.6026 -1.6026 -1.4809 -1.4809 -1.1283 -1.1283 -0.1691 -0.1691 0.7537 0.7537 0.8016 0.8016 1.4189 1.4189 1.8578 1.8578 2.0383 2.0383 2.0548 2.0548 5.7783 5.7783 6.3366 6.3366 7.5127 7.5127 7.5805 7.5805 k = 0.2459 0.5867 0.3013 ( 4979 PWs) bands (ev): -11.0178 -11.0178 -10.4350 -10.4350 -9.1871 -9.1871 -9.0798 -9.0798 -3.5557 -3.5557 -3.1404 -3.1404 -1.5961 -1.5961 -1.4772 -1.4772 -1.1345 -1.1345 -0.1336 -0.1336 0.7596 0.7596 0.8042 0.8042 1.4041 1.4041 1.8819 1.8819 2.0232 2.0232 2.0340 2.0340 5.7501 5.7501 6.3448 6.3448 7.5161 7.5161 7.5241 7.5241 k = 0.2635 0.5923 0.2943 ( 4987 PWs) bands (ev): -11.0354 -11.0354 -10.4080 -10.4080 -9.1927 -9.1927 -9.0826 -9.0826 -3.5858 -3.5858 -3.1241 -3.1241 -1.5877 -1.5877 -1.4762 -1.4762 -1.1350 -1.1350 -0.0994 -0.0994 0.7642 0.7642 0.8054 0.8054 1.3901 1.3901 1.9059 1.9059 2.0008 2.0008 2.0187 2.0187 5.7233 5.7233 6.3560 6.3560 7.4654 7.4654 7.5256 7.5256 k = 0.2811 0.5978 0.2872 ( 4971 PWs) bands (ev): -11.0531 -11.0531 -10.3805 -10.3805 -9.1976 -9.1976 -9.0856 -9.0856 -3.6177 -3.6177 -3.1080 -3.1080 -1.5773 -1.5773 -1.4781 -1.4781 -1.1298 -1.1298 -0.0662 -0.0662 0.7670 0.7670 0.8051 0.8051 1.3773 1.3773 1.9284 1.9284 1.9738 1.9738 2.0075 2.0075 5.6980 5.6980 6.3706 6.3706 7.4115 7.4115 7.5349 7.5349 k = 0.2986 0.6034 0.2801 ( 4965 PWs) bands (ev): -11.0710 -11.0710 -10.3526 -10.3526 -9.2017 -9.2017 -9.0889 -9.0889 -3.6512 -3.6512 -3.0924 -3.0924 -1.5648 -1.5648 -1.4828 -1.4828 -1.1195 -1.1195 -0.0341 -0.0341 0.7674 0.7674 0.8034 0.8034 1.3662 1.3662 1.9366 1.9366 1.9537 1.9537 2.0018 2.0018 5.6744 5.6744 6.3891 6.3891 7.3609 7.3609 7.5453 7.5453 k = 0.3162 0.6089 0.2731 ( 4963 PWs) bands (ev): -11.0890 -11.0890 -10.3245 -10.3245 -9.2051 -9.2051 -9.0924 -9.0924 -3.6863 -3.6863 -3.0773 -3.0773 -1.5503 -1.5503 -1.4898 -1.4898 -1.1047 -1.1047 -0.0029 -0.0029 0.7646 0.7646 0.8002 0.8002 1.3572 1.3572 1.9083 1.9083 1.9552 1.9552 2.0092 2.0092 5.6525 5.6525 6.4115 6.4115 7.3143 7.3143 7.5563 7.5563 k = 0.3338 0.6145 0.2660 ( 4963 PWs) bands (ev): -11.1072 -11.1072 -10.2961 -10.2961 -9.2075 -9.2075 -9.0960 -9.0960 -3.7226 -3.7226 -3.0629 -3.0629 -1.5337 -1.5337 -1.4985 -1.4985 -1.0865 -1.0865 0.0277 0.0277 0.7582 0.7582 0.7957 0.7957 1.3507 1.3507 1.8747 1.8747 1.9480 1.9480 2.0288 2.0288 5.6325 5.6325 6.4381 6.4381 7.2723 7.2723 7.5672 7.5672 k = 0.3338 0.6145 0.2660 ( 4963 PWs) bands (ev): -11.1072 -11.1072 -10.2961 -10.2961 -9.2075 -9.2075 -9.0960 -9.0960 -3.7226 -3.7226 -3.0629 -3.0629 -1.5337 -1.5337 -1.4985 -1.4985 -1.0865 -1.0865 0.0277 0.0277 0.7582 0.7582 0.7957 0.7957 1.3507 1.3507 1.8747 1.8747 1.9480 1.9480 2.0288 2.0288 5.6325 5.6325 6.4381 6.4381 7.2723 7.2723 7.5672 7.5672 k = 0.3425 0.6039 0.2520 ( 4963 PWs) bands (ev): -11.1426 -11.1426 -10.2396 -10.2396 -9.2115 -9.2115 -9.1032 -9.1032 -3.7967 -3.7967 -3.0362 -3.0362 -1.5184 -1.5184 -1.4941 -1.4941 -1.0465 -1.0465 0.0867 0.0867 0.7419 0.7419 0.7847 0.7847 1.3401 1.3401 1.8041 1.8041 1.9265 1.9265 2.0740 2.0740 5.5968 5.5968 6.4981 6.4981 7.1969 7.1969 7.5875 7.5875 k = 0.3513 0.5933 0.2380 ( 4955 PWs) bands (ev): -11.1764 -11.1764 -10.1837 -10.1837 -9.2155 -9.2155 -9.1101 -9.1101 -3.8720 -3.8720 -3.0111 -3.0111 -1.5310 -1.5310 -1.4552 -1.4552 -1.0046 -1.0046 0.1439 0.1439 0.7259 0.7259 0.7725 0.7725 1.3292 1.3292 1.7297 1.7297 1.9026 1.9026 2.1190 2.1190 5.5655 5.5655 6.5647 6.5647 7.1272 7.1272 7.6066 7.6066 k = 0.3600 0.5827 0.2240 ( 4965 PWs) bands (ev): -11.2084 -11.2084 -10.1285 -10.1285 -9.2193 -9.2193 -9.1169 -9.1169 -3.9480 -3.9480 -2.9877 -2.9877 -1.5410 -1.5410 -1.4130 -1.4130 -0.9610 -0.9610 0.1992 0.1992 0.7103 0.7103 0.7593 0.7593 1.3176 1.3176 1.6523 1.6523 1.8767 1.8767 2.1631 2.1631 5.5384 5.5384 6.6376 6.6376 7.0633 7.0633 7.6240 7.6240 k = 0.3688 0.5721 0.2100 ( 4969 PWs) bands (ev): -11.2386 -11.2386 -10.0744 -10.0744 -9.2231 -9.2231 -9.1234 -9.1234 -4.0237 -4.0237 -2.9659 -2.9659 -1.5482 -1.5482 -1.3683 -1.3683 -0.9160 -0.9160 0.2528 0.2528 0.6952 0.6952 0.7450 0.7450 1.3051 1.3051 1.5727 1.5727 1.8490 1.8490 2.2062 2.2062 5.5153 5.5153 6.7166 6.7166 7.0051 7.0051 7.6389 7.6389 k = 0.3775 0.5616 0.1960 ( 4971 PWs) bands (ev): -11.2671 -11.2671 -10.0216 -10.0216 -9.2267 -9.2267 -9.1296 -9.1296 -4.0986 -4.0986 -2.9457 -2.9457 -1.5531 -1.5531 -1.3216 -1.3216 -0.8697 -0.8697 0.3048 0.3048 0.6807 0.6807 0.7297 0.7297 1.2915 1.2915 1.4915 1.4915 1.8198 1.8198 2.2479 2.2479 5.4962 5.4962 6.8014 6.8014 6.9526 6.9526 7.5859 7.5859 k = 0.3863 0.5510 0.1820 ( 4963 PWs) bands (ev): -11.2937 -11.2937 -9.9704 -9.9704 -9.2303 -9.2303 -9.1355 -9.1355 -4.1718 -4.1718 -2.9270 -2.9270 -1.5560 -1.5560 -1.2729 -1.2729 -0.8225 -0.8225 0.3553 0.3553 0.6667 0.6667 0.7135 0.7135 1.2765 1.2765 1.4094 1.4094 1.7894 1.7894 2.2880 2.2880 5.4808 5.4808 6.8911 6.8911 6.9059 6.9059 7.5064 7.5064 k = 0.3950 0.5404 0.1680 ( 4963 PWs) bands (ev): -11.3185 -11.3185 -9.9210 -9.9210 -9.2336 -9.2336 -9.1411 -9.1411 -4.2427 -4.2427 -2.9099 -2.9099 -1.5574 -1.5574 -1.2227 -1.2227 -0.7746 -0.7746 0.4044 0.4044 0.6533 0.6533 0.6965 0.6965 1.2601 1.2601 1.3271 1.3271 1.7583 1.7583 2.3264 2.3264 5.4690 5.4690 6.8637 6.8637 6.9862 6.9862 7.4288 7.4288 k = 0.4038 0.5298 0.1540 ( 4973 PWs) bands (ev): -11.3414 -11.3414 -9.8739 -9.8739 -9.2367 -9.2367 -9.1463 -9.1463 -4.3107 -4.3107 -2.8944 -2.8944 -1.5575 -1.5575 -1.1714 -1.1714 -0.7264 -0.7264 0.4521 0.4521 0.6404 0.6404 0.6788 0.6788 1.2419 1.2419 1.2455 1.2455 1.7269 1.7269 2.3627 2.3627 5.4603 5.4603 6.8269 6.8269 7.0848 7.0848 7.3539 7.3539 k = 0.4125 0.5192 0.1400 ( 4973 PWs) bands (ev): -11.3623 -11.3623 -9.8294 -9.8294 -9.2397 -9.2397 -9.1511 -9.1511 -4.3751 -4.3751 -2.8803 -2.8803 -1.5567 -1.5567 -1.1194 -1.1194 -0.6784 -0.6784 0.4983 0.4983 0.6282 0.6282 0.6607 0.6607 1.1651 1.1651 1.2223 1.2223 1.6957 1.6957 2.3969 2.3969 5.4547 5.4547 6.7948 6.7948 7.1865 7.1865 7.2823 7.2823 k = 0.4213 0.5086 0.1260 ( 4969 PWs) bands (ev): -11.3813 -11.3813 -9.7877 -9.7877 -9.2424 -9.2424 -9.1555 -9.1555 -4.4354 -4.4354 -2.8677 -2.8677 -1.5553 -1.5553 -1.0672 -1.0672 -0.6311 -0.6311 0.5426 0.5426 0.6164 0.6164 0.6429 0.6429 1.0871 1.0871 1.2008 1.2008 1.6653 1.6653 2.4285 2.4285 5.4516 5.4516 6.7672 6.7672 7.2145 7.2145 7.2902 7.2902 k = 0.4300 0.4981 0.1120 ( 4965 PWs) bands (ev): -11.3984 -11.3984 -9.7493 -9.7493 -9.2449 -9.2449 -9.1595 -9.1595 -4.4910 -4.4910 -2.8565 -2.8565 -1.5535 -1.5535 -1.0156 -1.0156 -0.5849 -0.5849 0.5811 0.5811 0.6052 0.6052 0.6293 0.6293 1.0125 1.0125 1.1776 1.1776 1.6361 1.6361 2.4575 2.4575 5.4508 5.4508 6.7435 6.7435 7.1514 7.1514 7.3946 7.3946 k = 0.4388 0.4875 0.0980 ( 4967 PWs) bands (ev): -11.4135 -11.4135 -9.7144 -9.7144 -9.2472 -9.2472 -9.1631 -9.1631 -4.5415 -4.5415 -2.8467 -2.8467 -1.5514 -1.5514 -0.9653 -0.9653 -0.5408 -0.5408 0.5882 0.5882 0.5962 0.5962 0.6438 0.6438 0.9426 0.9426 1.1526 1.1526 1.6089 1.6089 2.4836 2.4836 5.4517 5.4517 6.7237 6.7237 7.0936 7.0936 7.4981 7.4981 k = 0.4475 0.4769 0.0840 ( 4975 PWs) bands (ev): -11.4266 -11.4266 -9.6833 -9.6833 -9.2491 -9.2491 -9.1662 -9.1662 -4.5862 -4.5862 -2.8383 -2.8383 -1.5493 -1.5493 -0.9174 -0.9174 -0.4993 -0.4993 0.5737 0.5737 0.5848 0.5848 0.6816 0.6816 0.8787 0.8787 1.1261 1.1261 1.5841 1.5841 2.5067 2.5067 5.4540 5.4540 6.7072 6.7072 7.0416 7.0416 7.5987 7.5987 k = 0.4563 0.4663 0.0700 ( 4981 PWs) bands (ev): -11.4378 -11.4378 -9.6565 -9.6565 -9.2508 -9.2508 -9.1689 -9.1689 -4.6249 -4.6249 -2.8312 -2.8312 -1.5473 -1.5473 -0.8730 -0.8730 -0.4615 -0.4615 0.5568 0.5568 0.5730 0.5730 0.7216 0.7216 0.8228 0.8228 1.0981 1.0981 1.5621 1.5621 2.5266 2.5266 5.4571 5.4571 6.6938 6.6938 6.9962 6.9962 7.6938 7.6938 k = 0.4650 0.4557 0.0560 ( 4981 PWs) bands (ev): -11.4469 -11.4469 -9.6341 -9.6341 -9.2522 -9.2522 -9.1711 -9.1711 -4.6571 -4.6571 -2.8255 -2.8255 -1.5455 -1.5455 -0.8335 -0.8335 -0.4283 -0.4283 0.5405 0.5405 0.5609 0.5609 0.7579 0.7579 0.7794 0.7794 1.0689 1.0689 1.5435 1.5435 2.5430 2.5430 5.4605 5.4605 6.6833 6.6833 6.9579 6.9579 7.7048 7.7048 k = 0.4738 0.4452 0.0420 ( 4977 PWs) bands (ev): -11.4540 -11.4540 -9.6164 -9.6164 -9.2533 -9.2533 -9.1728 -9.1728 -4.6825 -4.6825 -2.8210 -2.8210 -1.5440 -1.5440 -0.8004 -0.8004 -0.4009 -0.4009 0.5263 0.5263 0.5489 0.5489 0.7379 0.7379 0.8013 0.8013 1.0390 1.0390 1.5287 1.5287 2.5560 2.5560 5.4638 5.4638 6.6754 6.6754 6.9275 6.9275 7.7055 7.7055 k = 0.4825 0.4346 0.0280 ( 4982 PWs) bands (ev): -11.4590 -11.4590 -9.6036 -9.6036 -9.2541 -9.2541 -9.1741 -9.1741 -4.7009 -4.7009 -2.8178 -2.8178 -1.5429 -1.5429 -0.7753 -0.7753 -0.3803 -0.3803 0.5152 0.5152 0.5379 0.5379 0.7135 0.7135 0.8363 0.8363 1.0093 1.0093 1.5178 1.5178 2.5653 2.5653 5.4664 5.4664 6.6699 6.6699 6.9053 6.9053 7.7059 7.7059 k = 0.4913 0.4240 0.0140 ( 4970 PWs) bands (ev): -11.4621 -11.4621 -9.5959 -9.5959 -9.2546 -9.2546 -9.1748 -9.1748 -4.7120 -4.7120 -2.8159 -2.8159 -1.5422 -1.5422 -0.7596 -0.7596 -0.3676 -0.3676 0.5082 0.5082 0.5301 0.5301 0.6992 0.6992 0.8658 0.8658 0.9833 0.9833 1.5113 1.5113 2.5709 2.5709 5.4682 5.4682 6.6667 6.6667 6.8919 6.8919 7.7062 7.7062 k = 0.5000 0.4134 0.0000 ( 4956 PWs) bands (ev): -11.4631 -11.4631 -9.5933 -9.5933 -9.2547 -9.2547 -9.1751 -9.1751 -4.7157 -4.7157 -2.8153 -2.8153 -1.5419 -1.5419 -0.7543 -0.7543 -0.3632 -0.3632 0.5058 0.5058 0.5272 0.5272 0.6946 0.6946 0.8793 0.8793 0.9709 0.9709 1.5090 1.5090 2.5728 2.5728 5.4688 5.4688 6.6656 6.6656 6.8873 6.8873 7.7063 7.7063 k = 0.5000 0.4134 0.0000 ( 4956 PWs) bands (ev): -11.4631 -11.4631 -9.5933 -9.5933 -9.2547 -9.2547 -9.1751 -9.1751 -4.7157 -4.7157 -2.8153 -2.8153 -1.5419 -1.5419 -0.7543 -0.7543 -0.3632 -0.3632 0.5058 0.5058 0.5272 0.5272 0.6946 0.6946 0.8793 0.8793 0.9709 0.9709 1.5090 1.5090 2.5728 2.5728 5.4688 5.4688 6.6656 6.6656 6.8873 6.8873 7.7063 7.7063 k = 0.4848 0.4009 0.0000 ( 4956 PWs) bands (ev): -11.4635 -11.4635 -9.5933 -9.5933 -9.2539 -9.2539 -9.1750 -9.1750 -4.7153 -4.7153 -2.8162 -2.8162 -1.5430 -1.5430 -0.7548 -0.7548 -0.3645 -0.3645 0.5045 0.5045 0.5246 0.5246 0.6932 0.6932 0.8848 0.8848 0.9719 0.9719 1.5101 1.5101 2.5720 2.5720 5.4712 5.4712 6.6686 6.6686 6.8908 6.8908 7.7003 7.7003 k = 0.4697 0.3884 0.0000 ( 4968 PWs) bands (ev): -11.4648 -11.4648 -9.5931 -9.5931 -9.2514 -9.2514 -9.1747 -9.1747 -4.7144 -4.7144 -2.8189 -2.8189 -1.5462 -1.5462 -0.7566 -0.7566 -0.3685 -0.3685 0.5008 0.5008 0.5170 0.5170 0.6899 0.6899 0.9005 0.9005 0.9747 0.9747 1.5134 1.5134 2.5697 2.5697 5.4783 5.4783 6.6775 6.6775 6.9011 6.9011 7.6828 7.6828 k = 0.4545 0.3758 0.0000 ( 4960 PWs) bands (ev): -11.4669 -11.4669 -9.5928 -9.5928 -9.2473 -9.2473 -9.1742 -9.1742 -4.7128 -4.7128 -2.8234 -2.8234 -1.5514 -1.5514 -0.7594 -0.7594 -0.3751 -0.3751 0.4938 0.4938 0.5057 0.5057 0.6860 0.6860 0.9239 0.9239 0.9798 0.9798 1.5188 1.5188 2.5658 2.5658 5.4900 5.4900 6.6923 6.6923 6.9182 6.9182 7.6550 7.6550 k = 0.4394 0.3633 0.0000 ( 4963 PWs) bands (ev): -11.4699 -11.4699 -9.5923 -9.5923 -9.2416 -9.2416 -9.1736 -9.1736 -4.7107 -4.7107 -2.8297 -2.8297 -1.5586 -1.5586 -0.7634 -0.7634 -0.3842 -0.3842 0.4815 0.4815 0.4937 0.4937 0.6828 0.6828 0.9524 0.9524 0.9877 0.9877 1.5264 1.5264 2.5605 2.5605 5.5063 5.5063 6.7130 6.7130 6.9419 6.9419 7.6184 7.6184 k = 0.4242 0.3508 0.0000 ( 4965 PWs) bands (ev): -11.4736 -11.4736 -9.5918 -9.5918 -9.2344 -9.2344 -9.1728 -9.1728 -4.7079 -4.7079 -2.8376 -2.8376 -1.5677 -1.5677 -0.7684 -0.7684 -0.3958 -0.3958 0.4635 0.4635 0.4823 0.4823 0.6806 0.6806 0.9793 0.9793 1.0037 1.0037 1.5360 1.5360 2.5537 2.5537 5.5269 5.5269 6.7394 6.7394 6.9721 6.9721 7.5745 7.5745 k = 0.4091 0.3383 0.0000 ( 4957 PWs) bands (ev): -11.4781 -11.4781 -9.5911 -9.5911 -9.2257 -9.2257 -9.1718 -9.1718 -4.7046 -4.7046 -2.8471 -2.8471 -1.5786 -1.5786 -0.7743 -0.7743 -0.4096 -0.4096 0.4423 0.4423 0.4700 0.4700 0.6798 0.6798 0.9953 0.9953 1.0357 1.0357 1.5478 1.5478 2.5455 2.5455 5.5517 5.5517 6.7713 6.7713 7.0085 7.0085 7.5244 7.5244 k = 0.3939 0.3257 0.0000 ( 4965 PWs) bands (ev): -11.4832 -11.4832 -9.5903 -9.5903 -9.2157 -9.2157 -9.1706 -9.1706 -4.7007 -4.7007 -2.8581 -2.8581 -1.5911 -1.5911 -0.7812 -0.7812 -0.4255 -0.4255 0.4192 0.4192 0.4560 0.4560 0.6802 0.6802 1.0076 1.0076 1.0759 1.0759 1.5615 1.5615 2.5361 2.5361 5.5804 5.5804 6.8087 6.8087 7.0510 7.0510 7.4693 7.4693 k = 0.3788 0.3132 0.0000 ( 4979 PWs) bands (ev): -11.4890 -11.4890 -9.5894 -9.5894 -9.2044 -9.2044 -9.1694 -9.1694 -4.6963 -4.6963 -2.8705 -2.8705 -1.6051 -1.6051 -0.7888 -0.7888 -0.4434 -0.4434 0.3949 0.3949 0.4404 0.4404 0.6818 0.6818 1.0199 1.0199 1.1198 1.1198 1.5772 1.5772 2.5255 2.5255 5.6126 5.6126 6.8512 6.8512 7.0991 7.0991 7.4102 7.4102 k = 0.3636 0.3007 0.0000 ( 4991 PWs) bands (ev): -11.4953 -11.4953 -9.5885 -9.5885 -9.1919 -9.1919 -9.1679 -9.1679 -4.6914 -4.6914 -2.8841 -2.8841 -1.6204 -1.6204 -0.7971 -0.7971 -0.4631 -0.4631 0.3700 0.3700 0.4232 0.4232 0.6845 0.6845 1.0331 1.0331 1.1662 1.1662 1.5946 1.5946 2.5139 2.5139 5.6482 5.6482 6.8986 6.8986 7.1527 7.1527 7.3477 7.3477 k = 0.3485 0.2881 0.0000 ( 4991 PWs) bands (ev): -11.5020 -11.5020 -9.5874 -9.5874 -9.1784 -9.1784 -9.1663 -9.1663 -4.6861 -4.6861 -2.8988 -2.8988 -1.6368 -1.6368 -0.8060 -0.8060 -0.4844 -0.4844 0.3447 0.3447 0.4045 0.4045 0.6883 0.6883 1.0471 1.0471 1.2145 1.2145 1.6138 1.6138 2.5012 2.5012 5.6866 5.6866 6.9506 6.9506 7.2114 7.2114 7.2829 7.2829 k = 0.3333 0.2756 0.0000 ( 4987 PWs) bands (ev): -11.5092 -11.5092 -9.5863 -9.5863 -9.1655 -9.1655 -9.1632 -9.1632 -4.6803 -4.6803 -2.9145 -2.9145 -1.6541 -1.6541 -0.8155 -0.8155 -0.5070 -0.5070 0.3191 0.3191 0.3845 0.3845 0.6932 0.6932 1.0618 1.0618 1.2643 1.2643 1.6344 1.6344 2.4878 2.4878 5.7275 5.7275 7.0069 7.0069 7.2157 7.2157 7.2754 7.2754 k = 0.3182 0.2631 0.0000 ( 4991 PWs) bands (ev): -11.5167 -11.5167 -9.5851 -9.5851 -9.1631 -9.1631 -9.1487 -9.1487 -4.6742 -4.6742 -2.9310 -2.9310 -1.6722 -1.6722 -0.8252 -0.8252 -0.5307 -0.5307 0.2936 0.2936 0.3633 0.3633 0.6991 0.6991 1.0773 1.0773 1.3154 1.3154 1.6563 1.6563 2.4737 2.4737 5.7705 5.7705 7.0671 7.0671 7.1480 7.1480 7.3432 7.3432 k = 0.3030 0.2506 0.0000 ( 4989 PWs) bands (ev): -11.5245 -11.5245 -9.5838 -9.5838 -9.1612 -9.1612 -9.1329 -9.1329 -4.6678 -4.6678 -2.9482 -2.9482 -1.6909 -1.6909 -0.8353 -0.8353 -0.5553 -0.5553 0.2681 0.2681 0.3414 0.3414 0.7059 0.7059 1.0932 1.0932 1.3675 1.3675 1.6793 1.6793 2.4590 2.4590 5.8151 5.8151 7.0796 7.0796 7.1308 7.1308 7.4151 7.4151 k = 0.2879 0.2380 0.0000 ( 4979 PWs) bands (ev): -11.5325 -11.5325 -9.5826 -9.5826 -9.1593 -9.1593 -9.1166 -9.1166 -4.6611 -4.6611 -2.9659 -2.9659 -1.7099 -1.7099 -0.8456 -0.8456 -0.5806 -0.5806 0.2429 0.2429 0.3187 0.3187 0.7136 0.7136 1.1095 1.1095 1.4202 1.4202 1.7032 1.7032 2.4439 2.4439 5.8608 5.8608 7.0115 7.0115 7.1975 7.1975 7.4907 7.4907 k = 0.2727 0.2255 0.0000 ( 4981 PWs) bands (ev): -11.5405 -11.5405 -9.5812 -9.5812 -9.1573 -9.1573 -9.1000 -9.1000 -4.6542 -4.6542 -2.9839 -2.9839 -1.7290 -1.7290 -0.8559 -0.8559 -0.6063 -0.6063 0.2180 0.2180 0.2957 0.2957 0.7220 0.7220 1.1261 1.1261 1.4732 1.4732 1.7278 1.7278 2.4286 2.4286 5.9072 5.9072 6.9440 6.9440 7.2670 7.2670 7.5425 7.5425 k = 0.2576 0.2130 0.0000 ( 4977 PWs) bands (ev): -11.5485 -11.5485 -9.5799 -9.5799 -9.1554 -9.1554 -9.0832 -9.0832 -4.6472 -4.6472 -3.0021 -3.0021 -1.7482 -1.7482 -0.8662 -0.8662 -0.6322 -0.6322 0.1936 0.1936 0.2724 0.2724 0.7312 0.7312 1.1427 1.1427 1.5263 1.5263 1.7529 1.7529 2.4131 2.4131 5.9537 5.9537 6.8778 6.8778 7.3386 7.3386 7.4816 7.4816 k = 0.2424 0.2004 0.0000 ( 4979 PWs) bands (ev): -11.5566 -11.5566 -9.5785 -9.5785 -9.1534 -9.1534 -9.0663 -9.0663 -4.6401 -4.6401 -3.0203 -3.0203 -1.7673 -1.7673 -0.8765 -0.8765 -0.6580 -0.6580 0.1698 0.1698 0.2492 0.2492 0.7410 0.7410 1.1592 1.1592 1.5791 1.5791 1.7782 1.7782 2.3976 2.3976 5.9999 5.9999 6.8133 6.8133 7.4105 7.4105 7.4201 7.4201 k = 0.2273 0.1879 0.0000 ( 4983 PWs) bands (ev): -11.5644 -11.5644 -9.5772 -9.5772 -9.1514 -9.1514 -9.0496 -9.0496 -4.6329 -4.6329 -3.0383 -3.0383 -1.7860 -1.7860 -0.8865 -0.8865 -0.6836 -0.6836 0.1467 0.1467 0.2263 0.2263 0.7513 0.7513 1.1756 1.1756 1.6313 1.6313 1.8037 1.8037 2.3822 2.3822 6.0452 6.0452 6.7511 6.7511 7.3540 7.3540 7.4870 7.4870 k = 0.2121 0.1754 0.0000 ( 4975 PWs) bands (ev): -11.5721 -11.5721 -9.5759 -9.5759 -9.1494 -9.1494 -9.0331 -9.0331 -4.6258 -4.6258 -3.0560 -3.0560 -1.8042 -1.8042 -0.8962 -0.8962 -0.7086 -0.7086 0.1245 0.1245 0.2039 0.2039 0.7619 0.7619 1.1915 1.1915 1.6823 1.6823 1.8290 1.8290 2.3671 2.3671 6.0893 6.0893 6.6917 6.6917 7.2889 7.2889 7.5626 7.5626 k = 0.1970 0.1629 0.0000 ( 4975 PWs) bands (ev): -11.5796 -11.5796 -9.5746 -9.5746 -9.1475 -9.1475 -9.0170 -9.0170 -4.6188 -4.6188 -3.0733 -3.0733 -1.8218 -1.8218 -0.9056 -0.9056 -0.7329 -0.7329 0.1032 0.1032 0.1821 0.1821 0.7727 0.7727 1.2070 1.2070 1.7319 1.7319 1.8541 1.8541 2.3523 2.3523 6.1316 6.1316 6.6354 6.6354 7.2236 7.2236 7.6386 7.6386 k = 0.1818 0.1503 0.0000 ( 4979 PWs) bands (ev): -11.5867 -11.5867 -9.5733 -9.5733 -9.1457 -9.1457 -9.0015 -9.0015 -4.6120 -4.6120 -3.0900 -3.0900 -1.8386 -1.8386 -0.9146 -0.9146 -0.7564 -0.7564 0.0830 0.0830 0.1612 0.1612 0.7836 0.7836 1.2219 1.2219 1.7794 1.7794 1.8790 1.8790 2.3379 2.3379 6.1718 6.1718 6.5826 6.5826 7.1588 7.1588 7.7143 7.7143 k = 0.1667 0.1378 0.0000 ( 4975 PWs) bands (ev): -11.5935 -11.5935 -9.5721 -9.5721 -9.1439 -9.1439 -8.9867 -8.9867 -4.6054 -4.6054 -3.1059 -3.1059 -1.8546 -1.8546 -0.9231 -0.9231 -0.7787 -0.7787 0.0639 0.0639 0.1414 0.1414 0.7944 0.7944 1.2361 1.2361 1.8243 1.8243 1.9038 1.9038 2.3242 2.3242 6.2095 6.2095 6.5338 6.5338 7.0952 7.0952 7.7893 7.7893 k = 0.1515 0.1253 0.0000 ( 4979 PWs) bands (ev): -11.5998 -11.5998 -9.5710 -9.5710 -9.1422 -9.1422 -8.9726 -8.9726 -4.5992 -4.5992 -3.1209 -3.1209 -1.8695 -1.8695 -0.9310 -0.9310 -0.7997 -0.7997 0.0461 0.0461 0.1227 0.1227 0.8049 0.8049 1.2494 1.2494 1.8654 1.8654 1.9288 1.9288 2.3110 2.3110 6.2444 6.2444 6.4891 6.4891 7.0334 7.0334 7.8628 7.8628 k = 0.1364 0.1128 0.0000 ( 4975 PWs) bands (ev): -11.6057 -11.6057 -9.5699 -9.5699 -9.1406 -9.1406 -8.9595 -8.9595 -4.5933 -4.5933 -3.1349 -3.1349 -1.8834 -1.8834 -0.9384 -0.9384 -0.8193 -0.8193 0.0297 0.0297 0.1054 0.1054 0.8150 0.8150 1.2618 1.2618 1.9016 1.9016 1.9548 1.9548 2.2987 2.2987 6.2762 6.2762 6.4490 6.4490 6.9740 6.9740 7.9342 7.9342 k = 0.1212 0.1002 0.0000 ( 4983 PWs) bands (ev): -11.6111 -11.6111 -9.5689 -9.5689 -9.1392 -9.1392 -8.9475 -8.9475 -4.5878 -4.5878 -3.1477 -3.1477 -1.8960 -1.8960 -0.9451 -0.9451 -0.8372 -0.8372 0.0148 0.0148 0.0896 0.0896 0.8246 0.8246 1.2731 1.2731 1.9318 1.9318 1.9822 1.9822 2.2871 2.2871 6.3047 6.3047 6.4136 6.4136 6.9179 6.9179 8.0027 8.0027 k = 0.1061 0.0877 0.0000 ( 4977 PWs) bands (ev): -11.6159 -11.6159 -9.5680 -9.5680 -9.1378 -9.1378 -8.9366 -8.9366 -4.5829 -4.5829 -3.1593 -3.1593 -1.9073 -1.9073 -0.9511 -0.9511 -0.8534 -0.8534 0.0014 0.0014 0.0753 0.0753 0.8335 0.8335 1.2833 1.2833 1.9560 1.9560 2.0105 2.0105 2.2765 2.2765 6.3294 6.3294 6.3835 6.3835 6.8657 6.8657 8.0673 8.0673 k = 0.0909 0.0752 0.0000 ( 4971 PWs) bands (ev): -11.6202 -11.6202 -9.5672 -9.5672 -9.1367 -9.1367 -8.9270 -8.9270 -4.5784 -4.5784 -3.1696 -3.1696 -1.9173 -1.9173 -0.9564 -0.9564 -0.8677 -0.8677 -0.0104 -0.0104 0.0628 0.0628 0.8415 0.8415 1.2923 1.2923 1.9756 1.9756 2.0379 2.0379 2.2669 2.2669 6.3451 6.3451 6.3636 6.3636 6.8182 6.8182 8.1271 8.1271 k = 0.0758 0.0626 0.0000 ( 4969 PWs) bands (ev): -11.6238 -11.6238 -9.5665 -9.5665 -9.1357 -9.1357 -8.9187 -8.9187 -4.5746 -4.5746 -3.1785 -3.1785 -1.9259 -1.9259 -0.9609 -0.9609 -0.8800 -0.8800 -0.0204 -0.0204 0.0520 0.0520 0.8485 0.8485 1.3001 1.3001 1.9916 1.9916 2.0627 2.0627 2.2584 2.2584 6.3319 6.3319 6.3739 6.3739 6.7761 6.7761 8.1809 8.1809 k = 0.0606 0.0501 0.0000 ( 4973 PWs) bands (ev): -11.6269 -11.6269 -9.5660 -9.5660 -9.1348 -9.1348 -8.9118 -8.9118 -4.5714 -4.5714 -3.1858 -3.1858 -1.9330 -1.9330 -0.9647 -0.9647 -0.8902 -0.8902 -0.0287 -0.0287 0.0431 0.0431 0.8544 0.8544 1.3065 1.3065 2.0045 2.0045 2.0840 2.0840 2.2511 2.2511 6.3158 6.3158 6.3882 6.3882 6.7402 6.7402 8.2275 8.2275 k = 0.0455 0.0376 0.0000 ( 4983 PWs) bands (ev): -11.6292 -11.6292 -9.5655 -9.5655 -9.1342 -9.1342 -8.9064 -8.9064 -4.5689 -4.5689 -3.1916 -3.1916 -1.9385 -1.9385 -0.9676 -0.9676 -0.8982 -0.8982 -0.0352 -0.0352 0.0361 0.0361 0.8591 0.8591 1.3115 1.3115 2.0146 2.0146 2.1011 2.1011 2.2452 2.2452 6.3032 6.3032 6.3997 6.3997 6.7113 6.7113 8.2656 8.2656 k = 0.0303 0.0251 0.0000 ( 4993 PWs) bands (ev): -11.6309 -11.6309 -9.5652 -9.5652 -9.1337 -9.1337 -8.9025 -8.9025 -4.5671 -4.5671 -3.1957 -3.1957 -1.9425 -1.9425 -0.9698 -0.9698 -0.9040 -0.9040 -0.0399 -0.0399 0.0311 0.0311 0.8625 0.8625 1.3151 1.3151 2.0219 2.0219 2.1136 2.1136 2.2409 2.2409 6.2945 6.2945 6.4080 6.4080 6.6901 6.6901 8.2939 8.2939 k = 0.0152 0.0125 0.0000 ( 4997 PWs) bands (ev): -11.6320 -11.6320 -9.5650 -9.5650 -9.1334 -9.1334 -8.9001 -8.9001 -4.5660 -4.5660 -3.1983 -3.1983 -1.9449 -1.9449 -0.9710 -0.9710 -0.9074 -0.9074 -0.0427 -0.0427 0.0280 0.0280 0.8646 0.8646 1.3173 1.3173 2.0263 2.0263 2.1211 2.1211 2.2382 2.2382 6.2893 6.2893 6.4130 6.4130 6.6771 6.6771 8.3113 8.3113 k = 0.0000 0.0000 0.0000 ( 4999 PWs) bands (ev): -11.6323 -11.6323 -9.5649 -9.5649 -9.1333 -9.1333 -8.8993 -8.8993 -4.5656 -4.5656 -3.1991 -3.1991 -1.9457 -1.9457 -0.9715 -0.9715 -0.9086 -0.9086 -0.0437 -0.0437 0.0270 0.0270 0.8653 0.8653 1.3180 1.3180 2.0278 2.0278 2.1237 2.1237 2.2373 2.2373 6.2876 6.2876 6.4147 6.4147 6.6727 6.6727 8.3173 8.3173 k = 0.0000 0.0000 0.0000 ( 4999 PWs) bands (ev): -11.6323 -11.6323 -9.5649 -9.5649 -9.1333 -9.1333 -8.8993 -8.8993 -4.5656 -4.5656 -3.1991 -3.1991 -1.9457 -1.9457 -0.9715 -0.9715 -0.9086 -0.9086 -0.0437 -0.0437 0.0270 0.0270 0.8653 0.8653 1.3180 1.3180 2.0278 2.0278 2.1237 2.1237 2.2373 2.2373 6.2876 6.2876 6.4147 6.4147 6.6727 6.6727 8.3173 8.3173 k = 0.0089-0.0107 0.0137 ( 5007 PWs) bands (ev): -11.6320 -11.6320 -9.5650 -9.5650 -9.1337 -9.1337 -8.8996 -8.8996 -4.5656 -4.5656 -3.1983 -3.1983 -1.9462 -1.9462 -0.9719 -0.9719 -0.9081 -0.9081 -0.0436 -0.0436 0.0267 0.0267 0.8676 0.8676 1.3175 1.3175 2.0248 2.0248 2.1206 2.1206 2.2410 2.2410 6.2895 6.2895 6.4166 6.4166 6.6760 6.6760 8.3157 8.3157 k = 0.0177-0.0215 0.0273 ( 4997 PWs) bands (ev): -11.6312 -11.6312 -9.5650 -9.5650 -9.1350 -9.1350 -8.9003 -8.9003 -4.5654 -4.5654 -3.1959 -3.1959 -1.9476 -1.9476 -0.9733 -0.9733 -0.9067 -0.9067 -0.0434 -0.0434 0.0258 0.0258 0.8747 0.8747 1.3161 1.3161 2.0156 2.0156 2.1122 2.1122 2.2514 2.2514 6.2950 6.2950 6.4225 6.4225 6.6858 6.6858 8.3112 8.3112 k = 0.0266-0.0322 0.0410 ( 4997 PWs) bands (ev): -11.6298 -11.6298 -9.5650 -9.5650 -9.1371 -9.1371 -8.9016 -8.9016 -4.5652 -4.5652 -3.1920 -3.1920 -1.9498 -1.9498 -0.9755 -0.9755 -0.9043 -0.9043 -0.0431 -0.0431 0.0244 0.0244 0.8862 0.8862 1.3137 1.3137 2.0006 2.0006 2.1002 2.1002 2.2665 2.2665 6.3041 6.3041 6.4322 6.4322 6.7019 6.7019 8.3036 8.3036 k = 0.0355-0.0429 0.0546 ( 4993 PWs) bands (ev): -11.6278 -11.6278 -9.5651 -9.5651 -9.1399 -9.1399 -8.9033 -8.9033 -4.5650 -4.5650 -3.1865 -3.1865 -1.9529 -1.9529 -0.9786 -0.9786 -0.9010 -0.9010 -0.0426 -0.0426 0.0226 0.0226 0.9022 0.9022 1.3104 1.3104 1.9797 1.9797 2.0860 2.0860 2.2848 2.2848 6.3169 6.3169 6.4455 6.4455 6.7241 6.7241 8.2931 8.2931 k = 0.0444-0.0537 0.0683 ( 4993 PWs) bands (ev): -11.6253 -11.6253 -9.5652 -9.5652 -9.1436 -9.1436 -8.9055 -8.9055 -4.5646 -4.5646 -3.1795 -3.1795 -1.9567 -1.9567 -0.9824 -0.9824 -0.8968 -0.8968 -0.0420 -0.0420 0.0206 0.0206 0.9223 0.9223 1.3062 1.3062 1.9533 1.9533 2.0706 2.0706 2.3056 2.3056 6.3334 6.3334 6.4624 6.4624 6.7519 6.7519 8.2798 8.2798 k = 0.0532-0.0644 0.0819 ( 4987 PWs) bands (ev): -11.6223 -11.6223 -9.5652 -9.5652 -9.1479 -9.1479 -8.9083 -8.9083 -4.5643 -4.5643 -3.1711 -3.1711 -1.9612 -1.9612 -0.9870 -0.9870 -0.8916 -0.8916 -0.0412 -0.0412 0.0185 0.0185 0.9463 0.9463 1.3011 1.3011 1.9216 1.9216 2.0544 2.0544 2.3281 2.3281 6.3536 6.3536 6.4825 6.4825 6.7850 6.7850 8.2638 8.2638 k = 0.0621-0.0751 0.0956 ( 4991 PWs) bands (ev): -11.6187 -11.6187 -9.5654 -9.5654 -9.1530 -9.1530 -8.9115 -8.9115 -4.5639 -4.5639 -3.1611 -3.1611 -1.9664 -1.9664 -0.9922 -0.9922 -0.8856 -0.8856 -0.0401 -0.0401 0.0166 0.0166 0.9739 0.9739 1.2951 1.2951 1.8848 1.8848 2.0376 2.0376 2.3521 2.3521 6.3775 6.3775 6.5056 6.5056 6.8227 6.8227 8.2454 8.2454 k = 0.0710-0.0858 0.1092 ( 4987 PWs) bands (ev): -11.6147 -11.6147 -9.5655 -9.5655 -9.1587 -9.1587 -8.9152 -8.9152 -4.5635 -4.5635 -3.1499 -3.1499 -1.9720 -1.9720 -0.9980 -0.9980 -0.8786 -0.8786 -0.0388 -0.0388 0.0150 0.0150 1.0048 1.0048 1.2883 1.2883 1.8434 1.8434 2.0203 2.0203 2.3774 2.3774 6.4050 6.4050 6.5312 6.5312 6.8643 6.8643 8.2247 8.2247 k = 0.0798-0.0966 0.1229 ( 4983 PWs) bands (ev): -11.6103 -11.6103 -9.5657 -9.5657 -9.1649 -9.1649 -8.9193 -8.9193 -4.5631 -4.5631 -3.1372 -3.1372 -1.9779 -1.9779 -1.0043 -1.0043 -0.8708 -0.8708 -0.0372 -0.0372 0.0139 0.0139 1.0387 1.0387 1.2807 1.2807 1.7977 1.7977 2.0026 2.0026 2.4036 2.4036 6.4361 6.4361 6.5589 6.5589 6.9093 6.9093 8.2021 8.2021 k = 0.0887-0.1073 0.1365 ( 4983 PWs) bands (ev): -11.6054 -11.6054 -9.5659 -9.5659 -9.1716 -9.1716 -8.9239 -8.9239 -4.5628 -4.5628 -3.1234 -3.1234 -1.9841 -1.9841 -1.0108 -1.0108 -0.8621 -0.8621 -0.0353 -0.0353 0.0134 0.0134 1.0752 1.0752 1.2724 1.2724 1.7484 1.7484 1.9842 1.9842 2.4306 2.4306 6.4709 6.4709 6.5882 6.5882 6.9566 6.9566 8.1779 8.1779 k = 0.0976-0.1180 0.1502 ( 4979 PWs) bands (ev): -11.6001 -11.6001 -9.5661 -9.5661 -9.1788 -9.1788 -8.9290 -8.9290 -4.5625 -4.5625 -3.1083 -3.1083 -1.9905 -1.9905 -1.0177 -1.0177 -0.8527 -0.8527 -0.0329 -0.0329 0.0137 0.0137 1.1140 1.1140 1.2633 1.2633 1.6958 1.6958 1.9650 1.9650 2.4584 2.4584 6.5091 6.5091 6.6186 6.6186 7.0055 7.0055 8.1527 8.1527 k = 0.1065-0.1288 0.1638 ( 4975 PWs) bands (ev): -11.5945 -11.5945 -9.5663 -9.5663 -9.1863 -9.1863 -8.9344 -8.9344 -4.5623 -4.5623 -3.0922 -3.0922 -1.9968 -1.9968 -1.0246 -1.0246 -0.8424 -0.8424 -0.0300 -0.0300 0.0149 0.0149 1.1547 1.1547 1.2536 1.2536 1.6404 1.6404 1.9451 1.9451 2.4866 2.4866 6.5507 6.5507 6.6493 6.6493 7.0548 7.0548 8.1271 8.1271 k = 0.1153-0.1395 0.1775 ( 4977 PWs) bands (ev): -11.5885 -11.5885 -9.5666 -9.5666 -9.1941 -9.1941 -8.9403 -8.9403 -4.5622 -4.5622 -3.0751 -3.0751 -2.0030 -2.0030 -1.0315 -1.0315 -0.8314 -0.8314 -0.0266 -0.0266 0.0169 0.0169 1.1969 1.1969 1.2435 1.2435 1.5828 1.5828 1.9241 1.9241 2.5151 2.5151 6.5955 6.5955 6.6797 6.6797 7.1033 7.1033 8.1017 8.1017 k = 0.1242-0.1502 0.1911 ( 4981 PWs) bands (ev): -11.5823 -11.5823 -9.5670 -9.5670 -9.2021 -9.2021 -8.9466 -8.9466 -4.5623 -4.5623 -3.0570 -3.0570 -2.0089 -2.0089 -1.0383 -1.0383 -0.8197 -0.8197 -0.0225 -0.0225 0.0200 0.0200 1.2300 1.2300 1.2432 1.2432 1.5235 1.5235 1.9022 1.9022 2.5437 2.5437 6.6432 6.6432 6.7091 6.7091 7.1498 7.1498 8.0777 8.0777 k = 0.1331-0.1610 0.2048 ( 4975 PWs) bands (ev): -11.5759 -11.5759 -9.5673 -9.5673 -9.2102 -9.2102 -8.9533 -8.9533 -4.5625 -4.5625 -3.0382 -3.0382 -2.0144 -2.0144 -1.0449 -1.0449 -0.8073 -0.8073 -0.0178 -0.0178 0.0242 0.0242 1.2200 1.2200 1.2863 1.2863 1.4631 1.4631 1.8790 1.8790 2.5722 2.5722 6.6931 6.6931 6.7372 6.7372 7.1927 7.1927 8.0560 8.0560 k = 0.1420-0.1717 0.2184 ( 4969 PWs) bands (ev): -11.5692 -11.5692 -9.5677 -9.5677 -9.2183 -9.2183 -8.9604 -8.9604 -4.5630 -4.5630 -3.0187 -3.0187 -2.0194 -2.0194 -1.0510 -1.0510 -0.7943 -0.7943 -0.0122 -0.0122 0.0294 0.0294 1.2078 1.2078 1.3310 1.3310 1.4027 1.4027 1.8547 1.8547 2.6004 2.6004 6.7416 6.7416 6.7665 6.7665 7.2303 7.2303 8.0381 8.0381 k = 0.1508-0.1824 0.2321 ( 4969 PWs) bands (ev): -11.5624 -11.5624 -9.5682 -9.5682 -9.2263 -9.2263 -8.9678 -8.9678 -4.5636 -4.5636 -2.9987 -2.9987 -2.0238 -2.0238 -1.0567 -1.0567 -0.7807 -0.7807 -0.0059 -0.0059 0.0357 0.0357 1.1947 1.1947 1.3369 1.3369 1.3815 1.3815 1.8291 1.8291 2.6280 2.6280 6.7733 6.7733 6.8111 6.8111 7.2607 7.2607 8.0254 8.0254 k = 0.1597-0.1931 0.2457 ( 4981 PWs) bands (ev): -11.5556 -11.5556 -9.5687 -9.5687 -9.2342 -9.2342 -8.9755 -8.9755 -4.5646 -4.5646 -2.9782 -2.9782 -2.0273 -2.0273 -1.0617 -1.0617 -0.7666 -0.7666 0.0013 0.0013 0.0431 0.0431 1.1800 1.1800 1.2787 1.2787 1.4258 1.4258 1.8022 1.8022 2.6549 2.6549 6.7908 6.7908 6.8671 6.8671 7.2824 7.2824 8.0193 8.0193 k = 0.1686-0.2039 0.2594 ( 4987 PWs) bands (ev): -11.5487 -11.5487 -9.5692 -9.5692 -9.2418 -9.2418 -8.9836 -8.9836 -4.5658 -4.5658 -2.9574 -2.9574 -2.0301 -2.0301 -1.0660 -1.0660 -0.7521 -0.7521 0.0095 0.0095 0.0517 0.0517 1.1610 1.1610 1.2232 1.2232 1.4717 1.4717 1.7739 1.7739 2.6809 2.6809 6.8013 6.8013 6.9263 6.9263 7.2943 7.2943 8.0206 8.0206 k = 0.1774-0.2146 0.2730 ( 4987 PWs) bands (ev): -11.5418 -11.5418 -9.5698 -9.5698 -9.2490 -9.2490 -8.9920 -8.9920 -4.5673 -4.5673 -2.9365 -2.9365 -2.0318 -2.0318 -1.0696 -1.0696 -0.7371 -0.7371 0.0186 0.0186 0.0613 0.0613 1.1277 1.1277 1.1822 1.1822 1.5171 1.5171 1.7444 1.7444 2.7056 2.7056 6.8055 6.8055 6.9871 6.9871 7.2958 7.2958 8.0295 8.0295 k = 0.1863-0.2253 0.2867 ( 4991 PWs) bands (ev): -11.5349 -11.5349 -9.5704 -9.5704 -9.2559 -9.2559 -9.0006 -9.0006 -4.5691 -4.5691 -2.9157 -2.9157 -2.0325 -2.0325 -1.0722 -1.0722 -0.7217 -0.7217 0.0286 0.0286 0.0719 0.0719 1.0770 1.0770 1.1595 1.1595 1.5618 1.5618 1.7136 1.7136 2.7289 2.7289 6.8030 6.8030 7.0486 7.0486 7.2875 7.2875 8.0453 8.0453 k = 0.1952-0.2361 0.3003 ( 4991 PWs) bands (ev): -11.5282 -11.5282 -9.5711 -9.5711 -9.2623 -9.2623 -9.0094 -9.0094 -4.5712 -4.5712 -2.8949 -2.8949 -2.0321 -2.0321 -1.0738 -1.0738 -0.7060 -0.7060 0.0398 0.0398 0.0836 0.0836 1.0210 1.0210 1.1435 1.1435 1.6053 1.6053 1.6816 1.6816 2.7506 2.7506 6.7939 6.7939 7.1102 7.1102 7.2706 7.2706 8.0667 8.0667 k = 0.2041-0.2468 0.3140 ( 4993 PWs) bands (ev): -11.5216 -11.5216 -9.5718 -9.5718 -9.2681 -9.2681 -9.0185 -9.0185 -4.5737 -4.5737 -2.8745 -2.8745 -2.0305 -2.0305 -1.0744 -1.0744 -0.6901 -0.6901 0.0519 0.0519 0.0962 0.0962 0.9650 0.9650 1.1295 1.1295 1.6418 1.6418 1.6538 1.6538 2.7705 2.7705 6.7782 6.7782 7.1712 7.1712 7.2466 7.2466 8.0919 8.0919 k = 0.2129-0.2575 0.3276 ( 5001 PWs) bands (ev): -11.5152 -11.5152 -9.5725 -9.5725 -9.2733 -9.2733 -9.0278 -9.0278 -4.5765 -4.5765 -2.8547 -2.8547 -2.0276 -2.0276 -1.0739 -1.0739 -0.6740 -0.6740 0.0651 0.0651 0.1096 0.1096 0.9103 0.9103 1.1163 1.1163 1.6126 1.6126 1.6889 1.6889 2.7884 2.7884 6.7561 6.7561 7.2170 7.2170 7.2307 7.2307 8.1192 8.1192 k = 0.2218-0.2683 0.3413 ( 4981 PWs) bands (ev): -11.5090 -11.5090 -9.5733 -9.5733 -9.2778 -9.2778 -9.0373 -9.0373 -4.5796 -4.5796 -2.8354 -2.8354 -2.0235 -2.0235 -1.0722 -1.0722 -0.6578 -0.6578 0.0793 0.0793 0.1238 0.1238 0.8579 0.8579 1.1036 1.1036 1.5771 1.5771 1.7271 1.7271 2.8041 2.8041 6.7282 6.7282 7.1836 7.1836 7.2876 7.2876 8.1468 8.1468 k = 0.2307-0.2790 0.3549 ( 4979 PWs) bands (ev): -11.5031 -11.5031 -9.5741 -9.5741 -9.2815 -9.2815 -9.0469 -9.0469 -4.5831 -4.5831 -2.8170 -2.8170 -2.0180 -2.0180 -1.0694 -1.0694 -0.6416 -0.6416 0.0946 0.0946 0.1387 0.1387 0.8081 0.8081 1.0914 1.0914 1.5403 1.5403 1.7631 1.7631 2.8176 2.8176 6.6948 6.6948 7.1475 7.1475 7.3413 7.3413 8.1353 8.1353 k = 0.2395-0.2897 0.3686 ( 4983 PWs) bands (ev): -11.4975 -11.4975 -9.5749 -9.5749 -9.2845 -9.2845 -9.0566 -9.0566 -4.5870 -4.5870 -2.7996 -2.7996 -2.0111 -2.0111 -1.0654 -1.0654 -0.6253 -0.6253 0.1110 0.1110 0.1542 0.1542 0.7614 0.7614 1.0796 1.0796 1.5025 1.5025 1.7965 1.7965 2.8288 2.8288 6.6566 6.6566 7.1096 7.1096 7.3907 7.3907 8.1143 8.1143 k = 0.2484-0.3004 0.3823 ( 4979 PWs) bands (ev): -11.4923 -11.4923 -9.5758 -9.5758 -9.2867 -9.2867 -9.0664 -9.0664 -4.5912 -4.5912 -2.7834 -2.7834 -2.0028 -2.0028 -1.0601 -1.0601 -0.6092 -0.6092 0.1282 0.1282 0.1700 0.1700 0.7183 0.7183 1.0682 1.0682 1.4637 1.4637 1.8270 1.8270 2.8375 2.8375 6.6141 6.6141 7.0709 7.0709 7.4347 7.4347 8.0941 8.0941 k = 0.2573-0.3112 0.3959 ( 4975 PWs) bands (ev): -11.4874 -11.4874 -9.5767 -9.5767 -9.2881 -9.2881 -9.0763 -9.0763 -4.5957 -4.5957 -2.7684 -2.7684 -1.9931 -1.9931 -1.0537 -1.0537 -0.5932 -0.5932 0.1464 0.1464 0.1862 0.1862 0.6791 0.6791 1.0574 1.0574 1.4241 1.4241 1.8544 1.8544 2.8438 2.8438 6.5680 6.5680 7.0321 7.0321 7.4725 7.4725 8.0745 8.0745 k = 0.2662-0.3219 0.4096 ( 4967 PWs) bands (ev): -11.4828 -11.4828 -9.5776 -9.5776 -9.2887 -9.2887 -9.0861 -9.0861 -4.6004 -4.6004 -2.7550 -2.7550 -1.9820 -1.9820 -1.0461 -1.0461 -0.5774 -0.5774 0.1653 0.1653 0.2025 0.2025 0.6443 0.6443 1.0470 1.0470 1.3838 1.3838 1.8784 1.8784 2.8476 2.8476 6.5189 6.5189 6.9938 6.9938 7.5033 7.5033 8.0552 8.0552 k = 0.2750-0.3326 0.4232 ( 4961 PWs) bands (ev): -11.4787 -11.4787 -9.5786 -9.5786 -9.2884 -9.2884 -9.0960 -9.0960 -4.6055 -4.6055 -2.7431 -2.7431 -1.9696 -1.9696 -1.0374 -1.0374 -0.5619 -0.5619 0.1848 0.1848 0.2189 0.2189 0.6141 0.6141 1.0372 1.0372 1.3429 1.3429 1.8988 1.8988 2.8490 2.8490 6.4673 6.4673 6.9564 6.9564 7.5265 7.5265 8.0359 8.0359 k = 0.2839-0.3434 0.4369 ( 4965 PWs) bands (ev): -11.4750 -11.4750 -9.5795 -9.5795 -9.2872 -9.2872 -9.1059 -9.1059 -4.6108 -4.6108 -2.7329 -2.7329 -1.9558 -1.9558 -1.0277 -1.0277 -0.5468 -0.5468 0.2043 0.2043 0.2356 0.2356 0.5890 0.5890 1.0280 1.0280 1.3014 1.3014 1.9155 1.9155 2.8480 2.8480 6.4138 6.4138 6.9204 6.9204 7.5418 7.5418 8.0161 8.0161 k = 0.2928-0.3541 0.4505 ( 4965 PWs) bands (ev): -11.4717 -11.4717 -9.5804 -9.5804 -9.2853 -9.2853 -9.1157 -9.1157 -4.6163 -4.6163 -2.7245 -2.7245 -1.9408 -1.9408 -1.0169 -1.0169 -0.5320 -0.5320 0.2232 0.2232 0.2529 0.2529 0.5692 0.5692 1.0193 1.0193 1.2596 1.2596 1.9283 1.9283 2.8447 2.8447 6.3588 6.3588 6.8861 6.8861 7.5491 7.5491 7.9957 7.9957 k = 0.3017-0.3648 0.4642 ( 4969 PWs) bands (ev): -11.4688 -11.4688 -9.5814 -9.5814 -9.2826 -9.2826 -9.1254 -9.1254 -4.6220 -4.6220 -2.7179 -2.7179 -1.9245 -1.9245 -1.0051 -1.0051 -0.5177 -0.5177 0.2405 0.2405 0.2717 0.2717 0.5550 0.5550 1.0111 1.0111 1.2175 1.2175 1.9372 1.9372 2.8392 2.8392 6.3027 6.3027 6.8538 6.8538 7.5484 7.5484 7.9745 7.9745 k = 0.3105-0.3756 0.4778 ( 4973 PWs) bands (ev): -11.4663 -11.4663 -9.5823 -9.5823 -9.2792 -9.2792 -9.1349 -9.1349 -4.6278 -4.6278 -2.7131 -2.7131 -1.9070 -1.9070 -0.9925 -0.9925 -0.5039 -0.5039 0.2555 0.2555 0.2924 0.2924 0.5463 0.5463 1.0034 1.0034 1.1753 1.1753 1.9420 1.9420 2.8316 2.8316 6.2461 6.2461 6.8237 6.8237 7.5399 7.5399 7.9527 7.9527 k = 0.3194-0.3863 0.4915 ( 4973 PWs) bands (ev): -11.4641 -11.4641 -9.5832 -9.5832 -9.2751 -9.2751 -9.1443 -9.1443 -4.6338 -4.6338 -2.7102 -2.7102 -1.8884 -1.8884 -0.9792 -0.9792 -0.4906 -0.4906 0.2684 0.2684 0.3148 0.3148 0.5431 0.5431 0.9961 0.9961 1.1334 1.1334 1.9428 1.9428 2.8222 2.8222 6.1894 6.1894 6.7959 6.7959 7.5241 7.5241 7.9306 7.9306 k = 0.3283-0.3970 0.5051 ( 4969 PWs) bands (ev): -11.4624 -11.4624 -9.5841 -9.5841 -9.2704 -9.2704 -9.1535 -9.1535 -4.6398 -4.6398 -2.7091 -2.7091 -1.8688 -1.8688 -0.9652 -0.9652 -0.4780 -0.4780 0.2798 0.2798 0.3386 0.3386 0.5448 0.5448 0.9888 0.9888 1.0922 1.0922 1.9397 1.9397 2.8111 2.8111 6.1328 6.1328 6.7707 6.7707 7.5014 7.5014 7.9088 7.9088 k = 0.3371-0.4077 0.5188 ( 4965 PWs) bands (ev): -11.4610 -11.4610 -9.5850 -9.5850 -9.2651 -9.2651 -9.1625 -9.1625 -4.6458 -4.6458 -2.7098 -2.7098 -1.8483 -1.8483 -0.9507 -0.9507 -0.4659 -0.4659 0.2905 0.2905 0.3632 0.3632 0.5509 0.5509 0.9804 0.9804 1.0529 1.0529 1.9326 1.9326 2.7984 2.7984 6.0768 6.0768 6.7480 6.7480 7.4725 7.4725 7.8876 7.8876 k = 0.3371-0.4077 0.5188 ( 4965 PWs) bands (ev): -11.4610 -11.4610 -9.5850 -9.5850 -9.2651 -9.2651 -9.1625 -9.1625 -4.6458 -4.6458 -2.7098 -2.7098 -1.8483 -1.8483 -0.9507 -0.9507 -0.4659 -0.4659 0.2905 0.2905 0.3632 0.3632 0.5509 0.5509 0.9804 0.9804 1.0529 1.0529 1.9326 1.9326 2.7984 2.7984 6.0768 6.0768 6.7480 6.7480 7.4725 7.4725 7.8876 7.8876 k = 0.3453-0.3921 0.5121 ( 4971 PWs) bands (ev): -11.4618 -11.4618 -9.5845 -9.5845 -9.2681 -9.2681 -9.1575 -9.1575 -4.6427 -4.6427 -2.7099 -2.7099 -1.8584 -1.8584 -0.9584 -0.9584 -0.4716 -0.4716 0.2734 0.2734 0.3628 0.3628 0.5476 0.5476 0.9849 0.9849 1.0719 1.0719 1.9369 1.9369 2.8045 2.8045 6.1053 6.1053 6.7603 6.7603 7.4874 7.4874 7.8956 7.8956 k = 0.3534-0.3765 0.5054 ( 4979 PWs) bands (ev): -11.4629 -11.4629 -9.5838 -9.5838 -9.2716 -9.2716 -9.1513 -9.1513 -4.6394 -4.6394 -2.7116 -2.7116 -1.8678 -1.8678 -0.9671 -0.9671 -0.4772 -0.4772 0.2414 0.2414 0.3773 0.3773 0.5454 0.5454 0.9888 0.9888 1.0920 1.0920 1.9405 1.9405 2.8097 2.8097 6.1361 6.1361 6.7761 6.7761 7.5010 7.5010 7.8993 7.8993 k = 0.3616-0.3609 0.4987 ( 4975 PWs) bands (ev): -11.4643 -11.4643 -9.5830 -9.5830 -9.2756 -9.2756 -9.1441 -9.1441 -4.6360 -4.6360 -2.7148 -2.7148 -1.8766 -1.8766 -0.9766 -0.9766 -0.4824 -0.4824 0.2046 0.2046 0.3964 0.3964 0.5445 0.5445 0.9926 0.9926 1.1129 1.1129 1.9432 1.9432 2.8141 2.8141 6.1688 6.1688 6.7953 6.7953 7.5128 7.5128 7.8990 7.8990 k = 0.3697-0.3453 0.4920 ( 4968 PWs) bands (ev): -11.4660 -11.4660 -9.5821 -9.5821 -9.2799 -9.2799 -9.1362 -9.1362 -4.6324 -4.6324 -2.7194 -2.7194 -1.8845 -1.8845 -0.9869 -0.9869 -0.4872 -0.4872 0.1664 0.1664 0.4168 0.4168 0.5447 0.5447 0.9960 0.9960 1.1349 1.1349 1.9448 1.9448 2.8176 2.8176 6.2032 6.2032 6.8178 6.8178 7.5229 7.5229 7.8949 7.8949 k = 0.3779-0.3297 0.4852 ( 4975 PWs) bands (ev): -11.4679 -11.4679 -9.5810 -9.5810 -9.2843 -9.2843 -9.1278 -9.1278 -4.6287 -4.6287 -2.7253 -2.7253 -1.8915 -1.8915 -0.9978 -0.9978 -0.4915 -0.4915 0.1281 0.1281 0.4369 0.4369 0.5463 0.5463 0.9993 0.9993 1.1580 1.1580 1.9449 1.9449 2.8202 2.8202 6.2388 6.2388 6.8435 6.8435 7.5312 7.5312 7.8876 7.8876 k = 0.3860-0.3141 0.4785 ( 4981 PWs) bands (ev): -11.4699 -11.4699 -9.5797 -9.5797 -9.2888 -9.2888 -9.1190 -9.1190 -4.6250 -4.6250 -2.7323 -2.7323 -1.8975 -1.8975 -1.0093 -1.0093 -0.4952 -0.4952 0.0902 0.0902 0.4558 0.4558 0.5494 0.5494 1.0023 1.0023 1.1823 1.1823 1.9433 1.9433 2.8221 2.8221 6.2754 6.2754 6.8722 6.8722 7.5377 7.5377 7.8774 7.8774 k = 0.3941-0.2985 0.4718 ( 4975 PWs) bands (ev): -11.4720 -11.4720 -9.5784 -9.5784 -9.2933 -9.2933 -9.1100 -9.1100 -4.6212 -4.6212 -2.7401 -2.7401 -1.9027 -1.9027 -1.0210 -1.0210 -0.4983 -0.4983 0.0533 0.0533 0.4725 0.4725 0.5547 0.5547 1.0050 1.0050 1.2080 1.2080 1.9397 1.9397 2.8232 2.8232 6.3125 6.3125 6.9039 6.9039 7.5425 7.5425 7.8650 7.8650 k = 0.4023-0.2829 0.4651 ( 4983 PWs) bands (ev): -11.4742 -11.4742 -9.5771 -9.5771 -9.2976 -9.2976 -9.1010 -9.1010 -4.6175 -4.6175 -2.7485 -2.7485 -1.9069 -1.9069 -1.0328 -1.0328 -0.5008 -0.5008 0.0177 0.0177 0.4861 0.4861 0.5623 0.5623 1.0075 1.0075 1.2353 1.2353 1.9340 1.9340 2.8236 2.8236 6.3496 6.3496 6.9383 6.9383 7.5459 7.5459 7.8506 7.8506 k = 0.4104-0.2673 0.4584 ( 4982 PWs) bands (ev): -11.4764 -11.4764 -9.5757 -9.5757 -9.3019 -9.3019 -9.0922 -9.0922 -4.6139 -4.6139 -2.7574 -2.7574 -1.9103 -1.9103 -1.0446 -1.0446 -0.5029 -0.5029 -0.0161 -0.0161 0.4962 0.4962 0.5725 0.5725 1.0096 1.0096 1.2640 1.2640 1.9261 1.9261 2.8234 2.8234 6.3863 6.3863 6.9753 6.9753 7.5480 7.5480 7.8348 7.8348 k = 0.4186-0.2517 0.4517 ( 4982 PWs) bands (ev): -11.4785 -11.4785 -9.5743 -9.5743 -9.3059 -9.3059 -9.0837 -9.0837 -4.6105 -4.6105 -2.7665 -2.7665 -1.9129 -1.9129 -1.0561 -1.0561 -0.5045 -0.5045 -0.0480 -0.0480 0.5032 0.5032 0.5844 0.5844 1.0116 1.0116 1.2942 1.2942 1.9157 1.9157 2.8227 2.8227 6.4221 6.4221 7.0147 7.0147 7.5491 7.5491 7.8178 7.8178 k = 0.4267-0.2361 0.4450 ( 4983 PWs) bands (ev): -11.4806 -11.4806 -9.5729 -9.5729 -9.3098 -9.3098 -9.0756 -9.0756 -4.6072 -4.6072 -2.7755 -2.7755 -1.9149 -1.9149 -1.0672 -1.0672 -0.5056 -0.5056 -0.0776 -0.0776 0.5078 0.5078 0.5972 0.5972 1.0132 1.0132 1.3257 1.3257 1.9030 1.9030 2.8215 2.8215 6.4565 6.4565 7.0562 7.0562 7.5492 7.5492 7.7999 7.7999 k = 0.4349-0.2205 0.4383 ( 4979 PWs) bands (ev): -11.4826 -11.4826 -9.5715 -9.5715 -9.3133 -9.3133 -9.0680 -9.0680 -4.6041 -4.6041 -2.7841 -2.7841 -1.9163 -1.9163 -1.0776 -1.0776 -0.5065 -0.5065 -0.1047 -0.1047 0.5110 0.5110 0.6098 0.6098 1.0146 1.0146 1.3584 1.3584 1.8880 1.8880 2.8200 2.8200 6.4890 6.4890 7.0995 7.0995 7.5486 7.5486 7.7810 7.7810 k = 0.4430-0.2049 0.4316 ( 4979 PWs) bands (ev): -11.4844 -11.4844 -9.5703 -9.5703 -9.3165 -9.3165 -9.0611 -9.0611 -4.6013 -4.6013 -2.7923 -2.7923 -1.9173 -1.9173 -1.0872 -1.0872 -0.5070 -0.5070 -0.1292 -0.1292 0.5131 0.5131 0.6217 0.6217 1.0157 1.0157 1.3920 1.3920 1.8706 1.8706 2.8183 2.8183 6.5192 6.5192 7.1441 7.1441 7.5475 7.5475 7.7612 7.7612 k = 0.4511-0.1893 0.4249 ( 4982 PWs) bands (ev): -11.4861 -11.4861 -9.5691 -9.5691 -9.3193 -9.3193 -9.0549 -9.0549 -4.5988 -4.5988 -2.7998 -2.7998 -1.9179 -1.9179 -1.0959 -1.0959 -0.5074 -0.5074 -0.1508 -0.1508 0.5146 0.5146 0.6323 0.6323 1.0167 1.0167 1.4260 1.4260 1.8511 1.8511 2.8166 2.8166 6.5465 6.5465 7.1896 7.1896 7.5462 7.5462 7.7401 7.7401 k = 0.4593-0.1737 0.4182 ( 4977 PWs) bands (ev): -11.4875 -11.4875 -9.5681 -9.5681 -9.3218 -9.3218 -9.0495 -9.0495 -4.5966 -4.5966 -2.8065 -2.8065 -1.9182 -1.9182 -1.1034 -1.1034 -0.5076 -0.5076 -0.1693 -0.1693 0.5156 0.5156 0.6416 0.6416 1.0174 1.0174 1.4600 1.4600 1.8298 1.8298 2.8149 2.8149 6.5705 6.5705 7.2352 7.2352 7.5447 7.5447 7.7177 7.7177 k = 0.4674-0.1581 0.4115 ( 4978 PWs) bands (ev): -11.4887 -11.4887 -9.5672 -9.5672 -9.3238 -9.3238 -9.0449 -9.0449 -4.5948 -4.5948 -2.8121 -2.8121 -1.9184 -1.9184 -1.1098 -1.1098 -0.5076 -0.5076 -0.1846 -0.1846 0.5163 0.5163 0.6493 0.6493 1.0180 1.0180 1.4932 1.4932 1.8073 1.8073 2.8133 2.8133 6.5907 6.5907 7.2798 7.2798 7.5433 7.5433 7.6937 7.6937 k = 0.4756-0.1425 0.4048 ( 4980 PWs) bands (ev): -11.4897 -11.4897 -9.5665 -9.5665 -9.3255 -9.3255 -9.0414 -9.0414 -4.5934 -4.5934 -2.8167 -2.8167 -1.9185 -1.9185 -1.1148 -1.1148 -0.5077 -0.5077 -0.1967 -0.1967 0.5167 0.5167 0.6554 0.6554 1.0185 1.0185 1.5245 1.5245 1.7846 1.7846 2.8119 2.8119 6.6069 6.6069 7.3218 7.3218 7.5422 7.5422 7.6687 7.6687 k = 0.4837-0.1269 0.3981 ( 4979 PWs) bands (ev): -11.4904 -11.4904 -9.5660 -9.5660 -9.3266 -9.3266 -9.0388 -9.0388 -4.5923 -4.5923 -2.8199 -2.8199 -1.9185 -1.9185 -1.1184 -1.1184 -0.5076 -0.5076 -0.2053 -0.2053 0.5170 0.5170 0.6597 0.6597 1.0188 1.0188 1.5519 1.5519 1.7633 1.7633 2.8109 2.8109 6.6186 6.6186 7.3584 7.3584 7.5414 7.5414 7.6447 7.6447 k = 0.4919-0.1112 0.3914 ( 4979 PWs) bands (ev): -11.4908 -11.4908 -9.5657 -9.5657 -9.3273 -9.3273 -9.0372 -9.0372 -4.5917 -4.5917 -2.8219 -2.8219 -1.9185 -1.9185 -1.1206 -1.1206 -0.5076 -0.5076 -0.2105 -0.2105 0.5171 0.5171 0.6623 0.6623 1.0189 1.0189 1.5720 1.5720 1.7469 1.7469 2.8103 2.8103 6.6258 6.6258 7.3850 7.3850 7.5410 7.5410 7.6258 7.6258 k = 0.5000-0.0956 0.3847 ( 4980 PWs) bands (ev): -11.4909 -11.4909 -9.5656 -9.5656 -9.3276 -9.3276 -9.0367 -9.0367 -4.5915 -4.5915 -2.8226 -2.8226 -1.9185 -1.9185 -1.1214 -1.1214 -0.5076 -0.5076 -0.2123 -0.2123 0.5172 0.5172 0.6632 0.6632 1.0190 1.0190 1.5797 1.5797 1.7405 1.7405 2.8101 2.8101 6.6282 6.6282 7.3951 7.3951 7.5409 7.5409 7.6182 7.6182 k = 0.5000-0.0956 0.3847 ( 4980 PWs) bands (ev): -11.4909 -11.4909 -9.5656 -9.5656 -9.3276 -9.3276 -9.0367 -9.0367 -4.5915 -4.5915 -2.8226 -2.8226 -1.9185 -1.9185 -1.1214 -1.1214 -0.5076 -0.5076 -0.2123 -0.2123 0.5172 0.5172 0.6632 0.6632 1.0190 1.0190 1.5797 1.5797 1.7405 1.7405 2.8101 2.8101 6.6282 6.6282 7.3951 7.3951 7.5409 7.5409 7.6182 7.6182 k = 0.4914-0.0852 0.3985 ( 4978 PWs) bands (ev): -11.4900 -11.4900 -9.5678 -9.5678 -9.3273 -9.3273 -9.0368 -9.0368 -4.5889 -4.5889 -2.8227 -2.8227 -1.9176 -1.9176 -1.1263 -1.1263 -0.5149 -0.5149 -0.2058 -0.2058 0.5249 0.5249 0.6640 0.6640 1.0169 1.0169 1.5803 1.5803 1.7405 1.7405 2.8090 2.8090 6.6225 6.6225 7.3948 7.3948 7.5399 7.5399 7.6179 7.6179 k = 0.4828-0.0748 0.4123 ( 4978 PWs) bands (ev): -11.4870 -11.4870 -9.5745 -9.5745 -9.3265 -9.3265 -9.0373 -9.0373 -4.5810 -4.5810 -2.8230 -2.8230 -1.9150 -1.9150 -1.1405 -1.1405 -0.5359 -0.5359 -0.1870 -0.1870 0.5470 0.5470 0.6665 0.6665 1.0106 1.0106 1.5822 1.5822 1.7406 1.7406 2.8056 2.8056 6.6057 6.6057 7.3941 7.3941 7.5370 7.5370 7.6166 7.6166 k = 0.4741-0.0644 0.4261 ( 4980 PWs) bands (ev): -11.4820 -11.4820 -9.5856 -9.5856 -9.3252 -9.3252 -9.0381 -9.0381 -4.5681 -4.5681 -2.8235 -2.8235 -1.9106 -1.9106 -1.1629 -1.1629 -0.5687 -0.5687 -0.1573 -0.1573 0.5809 0.5809 0.6718 0.6718 1.0001 1.0001 1.5853 1.5853 1.7408 1.7408 2.8000 2.8000 6.5789 6.5789 7.3931 7.3931 7.5321 7.5321 7.6134 7.6134 k = 0.4655-0.0539 0.4399 ( 4978 PWs) bands (ev): -11.4751 -11.4751 -9.6011 -9.6011 -9.3234 -9.3234 -9.0391 -9.0391 -4.5502 -4.5502 -2.8244 -2.8244 -1.9042 -1.9042 -1.1919 -1.1919 -0.6108 -0.6108 -0.1186 -0.1186 0.6203 0.6203 0.6836 0.6836 0.9854 0.9854 1.5897 1.5897 1.7412 1.7412 2.7921 2.7921 6.5437 6.5437 7.3917 7.3917 7.5254 7.5254 7.6066 7.6066 k = 0.4569-0.0435 0.4537 ( 4988 PWs) bands (ev): -11.4662 -11.4662 -9.6206 -9.6206 -9.3211 -9.3211 -9.0405 -9.0405 -4.5276 -4.5276 -2.8259 -2.8259 -1.8957 -1.8957 -1.2258 -1.2258 -0.6598 -0.6598 -0.0727 -0.0727 0.6501 0.6501 0.7144 0.7144 0.9666 0.9666 1.5953 1.5953 1.7418 1.7418 2.7820 2.7820 6.5019 6.5019 7.3901 7.3901 7.5170 7.5170 7.5936 7.5936 k = 0.4483-0.0331 0.4675 ( 4984 PWs) bands (ev): -11.4553 -11.4553 -9.6441 -9.6441 -9.3183 -9.3183 -9.0422 -9.0422 -4.5004 -4.5004 -2.8281 -2.8281 -1.8847 -1.8847 -1.2630 -1.2630 -0.7138 -0.7138 -0.0213 -0.0213 0.6645 0.6645 0.7680 0.7680 0.9438 0.9438 1.6021 1.6021 1.7426 1.7426 2.7696 2.7696 6.4552 6.4552 7.3885 7.3885 7.5070 7.5070 7.5719 7.5719 k = 0.4397-0.0227 0.4813 ( 4984 PWs) bands (ev): -11.4424 -11.4424 -9.6714 -9.6714 -9.3150 -9.3150 -9.0442 -9.0442 -4.4690 -4.4690 -2.8312 -2.8312 -1.8711 -1.8711 -1.3023 -1.3023 -0.7709 -0.7709 0.0341 0.0341 0.6737 0.6737 0.8314 0.8314 0.9179 0.9179 1.6101 1.6101 1.7439 1.7439 2.7549 2.7549 6.4054 6.4054 7.3868 7.3868 7.4956 7.4956 7.5394 7.5394 k = 0.4310-0.0122 0.4951 ( 4982 PWs) bands (ev): -11.4276 -11.4276 -9.7021 -9.7021 -9.3112 -9.3112 -9.0465 -9.0465 -4.4337 -4.4337 -2.8355 -2.8355 -1.8545 -1.8545 -1.3425 -1.3425 -0.8300 -0.8300 0.0922 0.0922 0.6819 0.6819 0.8750 0.8750 0.9128 0.9128 1.6194 1.6194 1.7457 1.7457 2.7380 2.7380 6.3541 6.3541 7.3851 7.3851 7.4824 7.4824 7.4968 7.4968 k = 0.4224-0.0018 0.5089 ( 4984 PWs) bands (ev): -11.4109 -11.4109 -9.7362 -9.7362 -9.3070 -9.3070 -9.0491 -9.0491 -4.3949 -4.3949 -2.8411 -2.8411 -1.8346 -1.8346 -1.3829 -1.3829 -0.8902 -0.8902 0.1519 0.1519 0.6900 0.6900 0.8457 0.8457 0.9794 0.9794 1.6299 1.6299 1.7482 1.7482 2.7189 2.7189 6.3028 6.3028 7.3829 7.3829 7.4414 7.4414 7.4718 7.4718 k = 0.4138 0.0086 0.5227 ( 4980 PWs) bands (ev): -11.3923 -11.3923 -9.7732 -9.7732 -9.3023 -9.3023 -9.0521 -9.0521 -4.3529 -4.3529 -2.8484 -2.8484 -1.8111 -1.8111 -1.4228 -1.4228 -0.9505 -0.9505 0.2123 0.2123 0.6983 0.6983 0.8071 0.8071 1.0531 1.0531 1.6416 1.6416 1.7515 1.7515 2.6976 2.6976 6.2525 6.2525 7.3713 7.3713 7.3895 7.3895 7.4590 7.4590 k = 0.4052 0.0190 0.5365 ( 4978 PWs) bands (ev): -11.3718 -11.3718 -9.8129 -9.8129 -9.2972 -9.2972 -9.0553 -9.0553 -4.3080 -4.3080 -2.8576 -2.8576 -1.7838 -1.7838 -1.4617 -1.4617 -1.0104 -1.0104 0.2724 0.2724 0.7056 0.7056 0.7652 0.7652 1.1279 1.1279 1.6545 1.6545 1.7559 1.7559 2.6742 2.6742 6.2044 6.2044 7.3096 7.3096 7.3800 7.3800 7.4480 7.4480 k = 0.3966 0.0295 0.5502 ( 4980 PWs) bands (ev): -11.3494 -11.3494 -9.8550 -9.8550 -9.2917 -9.2917 -9.0589 -9.0589 -4.2608 -4.2608 -2.8687 -2.8687 -1.7524 -1.7524 -1.4990 -1.4990 -1.0695 -1.0695 0.3314 0.3314 0.6996 0.6996 0.7331 0.7331 1.2026 1.2026 1.6685 1.6685 1.7614 1.7614 2.6489 2.6489 6.1592 6.1592 7.2380 7.2380 7.3736 7.3736 7.4401 7.4401 k = 0.3879 0.0399 0.5640 ( 4978 PWs) bands (ev): -11.3251 -11.3251 -9.8994 -9.8994 -9.2858 -9.2858 -9.0628 -9.0628 -4.2115 -4.2115 -2.8820 -2.8820 -1.7167 -1.7167 -1.5345 -1.5345 -1.1273 -1.1273 0.3886 0.3886 0.6559 0.6559 0.7351 0.7351 1.2765 1.2765 1.6838 1.6838 1.7684 1.7684 2.6217 2.6217 6.1175 6.1175 7.1631 7.1631 7.3640 7.3640 7.4365 7.4365 k = 0.3793 0.0503 0.5778 ( 4986 PWs) bands (ev): -11.2990 -11.2990 -9.9456 -9.9456 -9.2796 -9.2796 -9.0670 -9.0670 -4.1605 -4.1605 -2.8975 -2.8975 -1.6768 -1.6768 -1.5677 -1.5677 -1.1835 -1.1835 0.4431 0.4431 0.6010 0.6010 0.7451 0.7451 1.3488 1.3488 1.7002 1.7002 1.7771 1.7771 2.5928 2.5928 6.0800 6.0800 7.0865 7.0865 7.3514 7.3514 7.4368 7.4368 k = 0.3707 0.0607 0.5916 ( 4988 PWs) bands (ev): -11.2711 -11.2711 -9.9934 -9.9934 -9.2731 -9.2731 -9.0715 -9.0715 -4.1083 -4.1083 -2.9153 -2.9153 -1.6335 -1.6335 -1.5975 -1.5975 -1.2379 -1.2379 0.4927 0.4927 0.5428 0.5428 0.7567 0.7567 1.4190 1.4190 1.7178 1.7178 1.7875 1.7875 2.5624 2.5624 6.0470 6.0470 7.0092 7.0092 7.3368 7.3368 7.4402 7.4402 k = 0.3621 0.0712 0.6054 ( 4988 PWs) bands (ev): -11.2415 -11.2415 -10.0426 -10.0426 -9.2663 -9.2663 -9.0764 -9.0764 -4.0550 -4.0550 -2.9355 -2.9355 -1.6295 -1.6295 -1.5809 -1.5809 -1.2902 -1.2902 0.4735 0.4735 0.5456 0.5456 0.7690 0.7690 1.4865 1.4865 1.7365 1.7365 1.7997 1.7997 2.5307 2.5307 6.0188 6.0188 6.9318 6.9318 7.3213 7.3213 7.4452 7.4452 k = 0.3534 0.0816 0.6192 ( 4982 PWs) bands (ev): -11.2100 -11.2100 -10.0930 -10.0930 -9.2591 -9.2591 -9.0815 -9.0815 -4.0012 -4.0012 -2.9579 -2.9579 -1.6546 -1.6546 -1.5281 -1.5281 -1.3403 -1.3403 0.4065 0.4065 0.5883 0.5883 0.7818 0.7818 1.5508 1.5508 1.7564 1.7564 1.8139 1.8139 2.4978 2.4978 5.9958 5.9958 6.8551 6.8551 7.3058 7.3058 7.4507 7.4507 k = 0.3448 0.0920 0.6330 ( 4976 PWs) bands (ev): -11.1769 -11.1769 -10.1442 -10.1442 -9.2518 -9.2518 -9.0869 -9.0869 -3.9469 -3.9469 -2.9827 -2.9827 -1.6775 -1.6775 -1.4703 -1.4703 -1.3879 -1.3879 0.3349 0.3349 0.6277 0.6277 0.7947 0.7947 1.6115 1.6115 1.7774 1.7774 1.8300 1.8300 2.4639 2.4639 5.9779 5.9779 6.7796 6.7796 7.2909 7.2909 7.4554 7.4554 k = 0.3362 0.1025 0.6468 ( 4986 PWs) bands (ev): -11.1421 -11.1421 -10.1961 -10.1961 -9.2442 -9.2442 -9.0927 -9.0927 -3.8926 -3.8926 -3.0097 -3.0097 -1.6977 -1.6977 -1.4344 -1.4344 -1.4067 -1.4067 0.2599 0.2599 0.6628 0.6628 0.8074 0.8074 1.6680 1.6680 1.7995 1.7995 1.8477 1.8477 2.4294 2.4294 5.9654 5.9654 6.7057 6.7057 7.2772 7.2772 7.4577 7.4577 k = 0.3276 0.1129 0.6606 ( 4978 PWs) bands (ev): -11.1057 -11.1057 -10.2486 -10.2486 -9.2365 -9.2365 -9.0987 -9.0987 -3.8383 -3.8383 -3.0388 -3.0388 -1.7148 -1.7148 -1.4762 -1.4762 -1.3410 -1.3410 0.1817 0.1817 0.6939 0.6939 0.8195 0.8195 1.7201 1.7201 1.8226 1.8226 1.8667 1.8667 2.3943 2.3943 5.9583 5.9583 6.6339 6.6339 7.2651 7.2651 7.4563 7.4563 k = 0.3190 0.1233 0.6744 ( 4984 PWs) bands (ev): -11.0677 -11.0677 -10.3013 -10.3013 -9.2286 -9.2286 -9.1050 -9.1050 -3.7845 -3.7845 -3.0700 -3.0700 -1.7289 -1.7289 -1.5159 -1.5159 -1.2707 -1.2707 0.1007 0.1007 0.7210 0.7210 0.8305 0.8305 1.7674 1.7674 1.8468 1.8468 1.8866 1.8866 2.3589 2.3589 5.9565 5.9565 6.5644 6.5644 7.2549 7.2549 7.4497 7.4497 k = 0.3103 0.1337 0.6882 ( 4982 PWs) bands (ev): -11.0282 -11.0282 -10.3541 -10.3541 -9.2205 -9.2205 -9.1115 -9.1115 -3.7312 -3.7312 -3.1031 -3.1031 -1.7399 -1.7399 -1.5528 -1.5528 -1.1968 -1.1968 0.0172 0.0172 0.7448 0.7448 0.8400 0.8400 1.8097 1.8097 1.8718 1.8718 1.9067 1.9067 2.3233 2.3233 5.9599 5.9599 6.4976 6.4976 7.2472 7.2472 7.4374 7.4374 k = 0.3017 0.1442 0.7020 ( 4986 PWs) bands (ev): -10.9872 -10.9872 -10.4068 -10.4068 -9.2124 -9.2124 -9.1184 -9.1184 -3.6785 -3.6785 -3.1382 -3.1382 -1.7477 -1.7477 -1.5868 -1.5868 -1.1195 -1.1195 -0.0684 -0.0684 0.7656 0.7656 0.8475 0.8475 1.8470 1.8470 1.8973 1.8973 1.9266 1.9266 2.2878 2.2878 5.9687 5.9687 6.4338 6.4338 7.2423 7.2423 7.4197 7.4197 k = 0.2931 0.1546 0.7158 ( 4982 PWs) bands (ev): -10.9448 -10.9448 -10.4593 -10.4593 -9.2042 -9.2042 -9.1254 -9.1254 -3.6267 -3.6267 -3.1751 -3.1751 -1.7522 -1.7522 -1.6178 -1.6178 -1.0392 -1.0392 -0.1558 -0.1558 0.7838 0.7838 0.8529 0.8529 1.8793 1.8793 1.9221 1.9221 1.9464 1.9464 2.2524 2.2524 5.9825 5.9825 6.3731 6.3731 7.2404 7.2404 7.3980 7.3980 k = 0.2845 0.1650 0.7296 ( 4994 PWs) bands (ev): -10.9010 -10.9010 -10.5115 -10.5115 -9.1960 -9.1960 -9.1327 -9.1327 -3.5759 -3.5759 -3.2137 -3.2137 -1.7535 -1.7535 -1.6457 -1.6457 -0.9563 -0.9563 -0.2447 -0.2447 0.7998 0.7998 0.8558 0.8558 1.9068 1.9068 1.9435 1.9435 1.9678 1.9678 2.2173 2.2173 6.0014 6.0014 6.3157 6.3157 7.2418 7.2418 7.3738 7.3738 k = 0.2759 0.1754 0.7434 ( 4992 PWs) bands (ev): -10.8560 -10.8560 -10.5631 -10.5631 -9.1878 -9.1878 -9.1401 -9.1401 -3.5261 -3.5261 -3.2539 -3.2539 -1.7515 -1.7515 -1.6705 -1.6705 -0.8711 -0.8711 -0.3345 -0.3345 0.8138 0.8138 0.8563 0.8563 1.9295 1.9295 1.9584 1.9584 1.9930 1.9930 2.1827 2.1827 6.0251 6.0251 6.2620 6.2620 7.2468 7.2468 7.3490 7.3490 k = 0.2672 0.1859 0.7572 ( 4988 PWs) bands (ev): -10.8097 -10.8097 -10.6141 -10.6141 -9.1796 -9.1796 -9.1478 -9.1478 -3.4775 -3.4775 -3.2958 -3.2958 -1.7462 -1.7462 -1.6921 -1.6921 -0.7840 -0.7840 -0.4249 -0.4249 0.8259 0.8259 0.8545 0.8545 1.9472 1.9472 1.9669 1.9669 2.0213 2.0213 2.1487 2.1487 6.0536 6.0536 6.2121 6.2121 7.2555 7.2555 7.3251 7.3251 k = 0.2586 0.1963 0.7710 ( 4982 PWs) bands (ev): -10.7623 -10.7623 -10.6644 -10.6644 -9.1715 -9.1715 -9.1556 -9.1556 -3.4300 -3.4300 -3.3391 -3.3391 -1.7376 -1.7376 -1.7105 -1.7105 -0.6954 -0.6954 -0.5154 -0.5154 0.8360 0.8360 0.8505 0.8505 1.9599 1.9599 1.9699 1.9699 2.0515 2.0515 2.1154 2.1154 6.0867 6.0867 6.1661 6.1661 7.2678 7.2678 7.3031 7.3031 k = 0.2500 0.2067 0.7848 ( 4984 PWs) bands (ev): -10.7139 -10.7139 -10.7138 -10.7138 -9.1635 -9.1635 -9.1634 -9.1634 -3.3839 -3.3839 -3.3839 -3.3839 -1.7257 -1.7257 -1.7257 -1.7257 -0.6058 -0.6058 -0.6058 -0.6058 0.8442 0.8442 0.8443 0.8443 1.9675 1.9675 1.9675 1.9675 2.0829 2.0829 2.0830 2.0830 6.1242 6.1242 6.1243 6.1243 7.2838 7.2838 7.2838 7.2838 k = 0.1709-0.2067 0.7848 ( 4974 PWs) bands (ev): -11.1049 -11.1049 -10.2475 -10.2475 -9.1834 -9.1834 -9.1703 -9.1703 -3.8080 -3.8080 -3.0412 -3.0412 -1.8564 -1.8564 -1.2976 -1.2976 -1.1153 -1.1153 0.2220 0.2220 0.5397 0.5397 0.7298 0.7298 1.5915 1.5915 1.6578 1.6578 2.0286 2.0286 2.4065 2.4065 5.9988 5.9988 6.2448 6.2448 7.4630 7.4630 7.5682 7.5682 k = 0.1797-0.2173 0.7708 ( 4970 PWs) bands (ev): -11.1404 -11.1404 -10.1931 -10.1931 -9.1908 -9.1908 -9.1698 -9.1698 -3.8688 -3.8688 -3.0087 -3.0087 -1.8627 -1.8627 -1.2571 -1.2571 -1.1284 -1.1284 0.2894 0.2894 0.5222 0.5222 0.7248 0.7248 1.5396 1.5396 1.6047 1.6047 2.0233 2.0233 2.4356 2.4356 5.9984 5.9984 6.3067 6.3067 7.4701 7.4701 7.5078 7.5078 k = 0.1884-0.2279 0.7568 ( 4970 PWs) bands (ev): -11.1741 -11.1741 -10.1394 -10.1394 -9.1980 -9.1980 -9.1694 -9.1694 -3.9308 -3.9308 -2.9776 -2.9776 -1.8671 -1.8671 -1.2145 -1.2145 -1.1373 -1.1373 0.3516 0.3516 0.5075 0.5075 0.7190 0.7190 1.4844 1.4844 1.5489 1.5489 2.0177 2.0177 2.4654 2.4654 5.9992 5.9992 6.3765 6.3765 7.4421 7.4421 7.4797 7.4797 k = 0.1972-0.2385 0.7428 ( 4966 PWs) bands (ev): -11.2062 -11.2062 -10.0866 -10.0866 -9.2049 -9.2049 -9.1691 -9.1691 -3.9935 -3.9935 -2.9480 -2.9480 -1.8698 -1.8698 -1.1701 -1.1701 -1.1418 -1.1418 0.4028 0.4028 0.5015 0.5015 0.7121 0.7121 1.4262 1.4262 1.4915 1.4915 2.0118 2.0118 2.4957 2.4957 6.0009 6.0009 6.4544 6.4544 7.3754 7.3754 7.4901 7.4901 k = 0.2059-0.2490 0.7288 ( 4970 PWs) bands (ev): -11.2364 -11.2364 -10.0348 -10.0348 -9.2116 -9.2116 -9.1687 -9.1687 -4.0563 -4.0563 -2.9200 -2.9200 -1.8709 -1.8709 -1.1447 -1.1447 -1.1214 -1.1214 0.4268 0.4268 0.5200 0.5200 0.7035 0.7035 1.3651 1.3651 1.4338 1.4338 2.0057 2.0057 2.5259 2.5259 6.0035 6.0035 6.5399 6.5399 7.3089 7.3089 7.5013 7.5013 k = 0.2147-0.2596 0.7148 ( 4965 PWs) bands (ev): -11.2649 -11.2649 -9.9845 -9.9845 -9.2180 -9.2180 -9.1684 -9.1684 -4.1186 -4.1186 -2.8936 -2.8936 -1.8708 -1.8708 -1.1416 -1.1416 -1.0733 -1.0733 0.4239 0.4239 0.5628 0.5628 0.6928 0.6928 1.3017 1.3017 1.3773 1.3773 1.9994 1.9994 2.5557 2.5557 6.0070 6.0070 6.6328 6.6328 7.2440 7.2440 7.5125 7.5125 k = 0.2234-0.2702 0.7008 ( 4961 PWs) bands (ev): -11.2915 -11.2915 -9.9358 -9.9358 -9.2241 -9.2241 -9.1681 -9.1681 -4.1800 -4.1800 -2.8688 -2.8688 -1.8697 -1.8697 -1.1355 -1.1355 -1.0229 -1.0229 0.4123 0.4123 0.6109 0.6109 0.6799 0.6799 1.2365 1.2365 1.3231 1.3231 1.9930 1.9930 2.5848 2.5848 6.0113 6.0113 6.7328 6.7328 7.1817 7.1817 7.5229 7.5229 k = 0.2322-0.2808 0.6868 ( 4959 PWs) bands (ev): -11.3163 -11.3163 -9.8891 -9.8891 -9.2299 -9.2299 -9.1678 -9.1678 -4.2398 -4.2398 -2.8456 -2.8456 -1.8680 -1.8680 -1.1262 -1.1262 -0.9710 -0.9710 0.3989 0.3989 0.6493 0.6493 0.6723 0.6723 1.1700 1.1700 1.2725 1.2725 1.9866 1.9866 2.6130 2.6130 6.0162 6.0162 6.8388 6.8388 7.1231 7.1231 7.5317 7.5317 k = 0.2409-0.2914 0.6728 ( 4964 PWs) bands (ev): -11.3392 -11.3392 -9.8447 -9.8447 -9.2352 -9.2352 -9.1675 -9.1675 -4.2974 -4.2974 -2.8242 -2.8242 -1.8657 -1.8657 -1.1139 -1.1139 -0.9178 -0.9178 0.3852 0.3852 0.6375 0.6375 0.7082 0.7082 1.1031 1.1031 1.2267 1.2267 1.9802 1.9802 2.6399 2.6399 6.0218 6.0218 6.9482 6.9482 7.0709 7.0709 7.5382 7.5382 k = 0.2497-0.3019 0.6588 ( 4969 PWs) bands (ev): -11.3602 -11.3602 -9.8028 -9.8028 -9.2402 -9.2402 -9.1671 -9.1671 -4.3522 -4.3522 -2.8046 -2.8046 -1.8633 -1.8633 -1.0989 -1.0989 -0.8638 -0.8638 0.3720 0.3720 0.6132 0.6132 0.7482 0.7482 1.0371 1.0371 1.1866 1.1866 1.9737 1.9737 2.6653 2.6653 6.0279 6.0279 7.0004 7.0004 7.0854 7.0854 7.5418 7.5418 k = 0.2584-0.3125 0.6448 ( 4965 PWs) bands (ev): -11.3792 -11.3792 -9.7638 -9.7638 -9.2448 -9.2448 -9.1666 -9.1666 -4.4037 -4.4037 -2.7867 -2.7867 -1.8607 -1.8607 -1.0818 -1.0818 -0.8094 -0.8094 0.3594 0.3594 0.5844 0.5844 0.7825 0.7825 0.9745 0.9745 1.1526 1.1526 1.9674 1.9674 2.6890 2.6890 6.0344 6.0344 6.9597 6.9597 7.2022 7.2022 7.5418 7.5418 k = 0.2672-0.3231 0.6308 ( 4964 PWs) bands (ev): -11.3963 -11.3963 -9.7280 -9.7280 -9.2490 -9.2490 -9.1661 -9.1661 -4.4515 -4.4515 -2.7707 -2.7707 -1.8583 -1.8583 -1.0631 -1.0631 -0.7551 -0.7551 0.3477 0.3477 0.5524 0.5524 0.8034 0.8034 0.9230 0.9230 1.1247 1.1247 1.9613 1.9613 2.7109 2.7109 6.0411 6.0411 6.9173 6.9173 7.3297 7.3297 7.5381 7.5381 k = 0.2759-0.3337 0.6168 ( 4962 PWs) bands (ev): -11.4114 -11.4114 -9.6956 -9.6956 -9.2527 -9.2527 -9.1655 -9.1655 -4.4949 -4.4949 -2.7565 -2.7565 -1.8560 -1.8560 -1.0434 -1.0434 -0.7017 -0.7017 0.3368 0.3368 0.5185 0.5185 0.7905 0.7905 0.9035 0.9035 1.1026 1.1026 1.9554 1.9554 2.7306 2.7306 6.0479 6.0479 6.8787 6.8787 7.4615 7.4615 7.5310 7.5310 k = 0.2846-0.3443 0.6028 ( 4954 PWs) bands (ev): -11.4245 -11.4245 -9.6670 -9.6670 -9.2559 -9.2559 -9.1649 -9.1649 -4.5336 -4.5336 -2.7441 -2.7441 -1.8540 -1.8540 -1.0235 -1.0235 -0.6501 -0.6501 0.3267 0.3267 0.4844 0.4844 0.7464 0.7464 0.9147 0.9147 1.0856 1.0856 1.9500 1.9500 2.7481 2.7481 6.0544 6.0544 6.8446 6.8446 7.5212 7.5212 7.5961 7.5961 k = 0.2934-0.3548 0.5888 ( 4956 PWs) bands (ev): -11.4356 -11.4356 -9.6424 -9.6424 -9.2587 -9.2587 -9.1643 -9.1643 -4.5670 -4.5670 -2.7336 -2.7336 -1.8522 -1.8522 -1.0043 -1.0043 -0.6015 -0.6015 0.3175 0.3175 0.4517 0.4517 0.6957 0.6957 0.9328 0.9328 1.0730 1.0730 1.9451 1.9451 2.7632 2.7632 6.0606 6.0606 6.8154 6.8154 7.5098 7.5098 7.7317 7.7317 k = 0.3021-0.3654 0.5748 ( 4967 PWs) bands (ev): -11.4448 -11.4448 -9.6220 -9.6220 -9.2610 -9.2610 -9.1638 -9.1638 -4.5950 -4.5950 -2.7251 -2.7251 -1.8508 -1.8508 -0.9868 -0.9868 -0.5575 -0.5575 0.3092 0.3092 0.4222 0.4222 0.6482 0.6482 0.9497 0.9497 1.0642 1.0642 1.9408 1.9408 2.7757 2.7757 6.0660 6.0660 6.7913 6.7913 7.4983 7.4983 7.8656 7.8656 k = 0.3109-0.3760 0.5608 ( 4968 PWs) bands (ev): -11.4519 -11.4519 -9.6059 -9.6059 -9.2628 -9.2628 -9.1633 -9.1633 -4.6170 -4.6170 -2.7184 -2.7184 -1.8497 -1.8497 -0.9718 -0.9718 -0.5199 -0.5199 0.3019 0.3019 0.3974 0.3974 0.6078 0.6078 0.9633 0.9633 1.0584 1.0584 1.9373 1.9373 2.7856 2.7856 6.0705 6.0705 6.7724 6.7724 7.4879 7.4879 7.8916 7.8916 k = 0.3196-0.3866 0.5468 ( 4969 PWs) bands (ev): -11.4569 -11.4569 -9.5943 -9.5943 -9.2641 -9.2641 -9.1629 -9.1629 -4.6330 -4.6330 -2.7136 -2.7136 -1.8490 -1.8490 -0.9604 -0.9604 -0.4908 -0.4908 0.2959 0.2959 0.3787 0.3787 0.5769 0.5769 0.9730 0.9730 1.0550 1.0550 1.9348 1.9348 2.7927 2.7927 6.0739 6.0739 6.7589 6.7589 7.4796 7.4796 7.8892 7.8892 k = 0.3284-0.3972 0.5328 ( 4965 PWs) bands (ev): -11.4600 -11.4600 -9.5874 -9.5874 -9.2648 -9.2648 -9.1626 -9.1626 -4.6426 -4.6426 -2.7107 -2.7107 -1.8485 -1.8485 -0.9532 -0.9532 -0.4723 -0.4723 0.2920 0.2920 0.3671 0.3671 0.5575 0.5575 0.9786 0.9786 1.0534 1.0534 1.9332 1.9332 2.7970 2.7970 6.0760 6.0760 6.7507 6.7507 7.4743 7.4743 7.8880 7.8880 k = 0.3371-0.4077 0.5188 ( 4965 PWs) bands (ev): -11.4610 -11.4610 -9.5850 -9.5850 -9.2651 -9.2651 -9.1625 -9.1625 -4.6458 -4.6458 -2.7098 -2.7098 -1.8483 -1.8483 -0.9507 -0.9507 -0.4659 -0.4659 0.2905 0.2905 0.3632 0.3632 0.5509 0.5509 0.9804 0.9804 1.0529 1.0529 1.9326 1.9326 2.7984 2.7984 6.0768 6.0768 6.7480 6.7480 7.4725 7.4725 7.8876 7.8876 k = 0.6629 0.2165 0.2506 ( 4965 PWs) bands (ev): -11.4610 -11.4610 -9.5850 -9.5850 -9.2651 -9.2651 -9.1625 -9.1625 -4.6458 -4.6458 -2.7098 -2.7098 -1.8483 -1.8483 -0.9507 -0.9507 -0.4659 -0.4659 0.2905 0.2905 0.3632 0.3632 0.5509 0.5509 0.9804 0.9804 1.0529 1.0529 1.9326 1.9326 2.7984 2.7984 6.0768 6.0768 6.7480 6.7480 7.4725 7.4725 7.8876 7.8876 k = 0.6543 0.2268 0.2374 ( 4957 PWs) bands (ev): -11.4600 -11.4600 -9.5858 -9.5858 -9.2595 -9.2595 -9.1710 -9.1710 -4.6516 -4.6516 -2.7119 -2.7119 -1.8279 -1.8279 -0.9363 -0.9363 -0.4549 -0.4549 0.3009 0.3009 0.3875 0.3875 0.5604 0.5604 0.9683 0.9683 1.0199 1.0199 1.9222 1.9222 2.7850 2.7850 6.0234 6.0234 6.7286 6.7286 7.4394 7.4394 7.8682 7.8682 k = 0.6457 0.2372 0.2242 ( 4943 PWs) bands (ev): -11.4592 -11.4592 -9.5866 -9.5866 -9.2536 -9.2536 -9.1791 -9.1791 -4.6574 -4.6574 -2.7154 -2.7154 -1.8068 -1.8068 -0.9216 -0.9216 -0.4445 -0.4445 0.3117 0.3117 0.4121 0.4121 0.5726 0.5726 0.9459 0.9459 0.9983 0.9983 1.9084 1.9084 2.7706 2.7706 5.9712 5.9712 6.7116 6.7116 7.4021 7.4021 7.8500 7.8500 k = 0.6371 0.2476 0.2110 ( 4947 PWs) bands (ev): -11.4587 -11.4587 -9.5874 -9.5874 -9.2474 -9.2474 -9.1870 -9.1870 -4.6631 -4.6631 -2.7202 -2.7202 -1.7853 -1.7853 -0.9068 -0.9068 -0.4348 -0.4348 0.3233 0.3233 0.4367 0.4367 0.5872 0.5872 0.9135 0.9135 0.9879 0.9879 1.8915 1.8915 2.7553 2.7553 5.9204 5.9204 6.6970 6.6970 7.3617 7.3617 7.8330 7.8330 k = 0.6286 0.2579 0.1978 ( 4948 PWs) bands (ev): -11.4585 -11.4585 -9.5881 -9.5881 -9.2410 -9.2410 -9.1946 -9.1946 -4.6686 -4.6686 -2.7261 -2.7261 -1.7635 -1.7635 -0.8920 -0.8920 -0.4257 -0.4257 0.3359 0.3359 0.4611 0.4611 0.6036 0.6036 0.8777 0.8777 0.9823 0.9823 1.8715 1.8715 2.7395 2.7395 5.8712 5.8712 6.6848 6.6848 7.3191 7.3191 7.8173 7.8173 k = 0.6200 0.2683 0.1847 ( 4946 PWs) bands (ev): -11.4584 -11.4584 -9.5888 -9.5888 -9.2345 -9.2345 -9.2018 -9.2018 -4.6740 -4.6740 -2.7328 -2.7328 -1.7416 -1.7416 -0.8774 -0.8774 -0.4172 -0.4172 0.3495 0.3495 0.4852 0.4852 0.6215 0.6215 0.8414 0.8414 0.9787 0.9787 1.8488 1.8488 2.7233 2.7233 5.8238 5.8238 6.6749 6.6749 7.2753 7.2753 7.8028 7.8028 k = 0.6114 0.2787 0.1715 ( 4940 PWs) bands (ev): -11.4585 -11.4585 -9.5894 -9.5894 -9.2280 -9.2280 -9.2087 -9.2087 -4.6792 -4.6792 -2.7403 -2.7403 -1.7197 -1.7197 -0.8630 -0.8630 -0.4094 -0.4094 0.3640 0.3640 0.5088 0.5088 0.6404 0.6404 0.8059 0.8059 0.9761 0.9761 1.8236 1.8236 2.7070 2.7070 5.7786 5.7786 6.6671 6.6671 7.2311 7.2311 7.7895 7.7895 k = 0.6029 0.2890 0.1583 ( 4942 PWs) bands (ev): -11.4587 -11.4587 -9.5900 -9.5900 -9.2216 -9.2216 -9.2150 -9.2150 -4.6842 -4.6842 -2.7482 -2.7482 -1.6982 -1.6982 -0.8489 -0.8489 -0.4023 -0.4023 0.3793 0.3793 0.5315 0.5315 0.6601 0.6601 0.7719 0.7719 0.9743 0.9743 1.7964 1.7964 2.6907 2.6907 5.7357 5.7357 6.6613 6.6613 7.1874 7.1874 7.7772 7.7772 k = 0.5943 0.2994 0.1451 ( 4940 PWs) bands (ev): -11.4591 -11.4591 -9.5905 -9.5905 -9.2214 -9.2214 -9.2149 -9.2149 -4.6889 -4.6889 -2.7564 -2.7564 -1.6771 -1.6771 -0.8355 -0.8355 -0.3958 -0.3958 0.3950 0.3950 0.5531 0.5531 0.6795 0.6795 0.7408 0.7408 0.9730 0.9730 1.7674 1.7674 2.6747 2.6747 5.6954 5.6954 6.6574 6.6574 7.1449 7.1449 7.7660 7.7660 k = 0.5857 0.3098 0.1319 ( 4948 PWs) bands (ev): -11.4595 -11.4595 -9.5910 -9.5910 -9.2269 -9.2269 -9.2089 -9.2089 -4.6933 -4.6933 -2.7647 -2.7647 -1.6567 -1.6567 -0.8226 -0.8226 -0.3900 -0.3900 0.4109 0.4109 0.5732 0.5732 0.6905 0.6905 0.7210 0.7210 0.9721 0.9721 1.7371 1.7371 2.6593 2.6593 5.6578 5.6578 6.6550 6.6550 7.1042 7.1042 7.7557 7.7557 k = 0.5771 0.3201 0.1187 ( 4948 PWs) bands (ev): -11.4600 -11.4600 -9.5915 -9.5915 -9.2320 -9.2320 -9.2030 -9.2030 -4.6973 -4.6973 -2.7729 -2.7729 -1.6373 -1.6373 -0.8106 -0.8106 -0.3847 -0.3847 0.4265 0.4265 0.5907 0.5907 0.6741 0.6741 0.7324 0.7324 0.9716 0.9716 1.7060 1.7060 2.6445 2.6445 5.6232 5.6232 6.6540 6.6540 7.0659 7.0659 7.7464 7.7464 k = 0.5686 0.3305 0.1055 ( 4944 PWs) bands (ev): -11.4605 -11.4605 -9.5919 -9.5919 -9.2367 -9.2367 -9.1976 -9.1976 -4.7010 -4.7010 -2.7807 -2.7807 -1.6191 -1.6191 -0.7994 -0.7994 -0.3801 -0.3801 0.4415 0.4415 0.6027 0.6027 0.6547 0.6547 0.7533 0.7533 0.9712 0.9712 1.6746 1.6746 2.6307 2.6307 5.5918 5.5918 6.6542 6.6542 7.0305 7.0305 7.7381 7.7381 k = 0.5600 0.3409 0.0923 ( 4948 PWs) bands (ev): -11.4610 -11.4610 -9.5922 -9.5922 -9.2408 -9.2408 -9.1926 -9.1926 -4.7044 -4.7044 -2.7881 -2.7881 -1.6022 -1.6022 -0.7893 -0.7893 -0.3761 -0.3761 0.4555 0.4555 0.6011 0.6011 0.6487 0.6487 0.7756 0.7756 0.9711 0.9711 1.6435 1.6435 2.6180 2.6180 5.5636 5.5636 6.6553 6.6553 6.9983 6.9983 7.7307 7.7307 k = 0.5514 0.3512 0.0791 ( 4948 PWs) bands (ev): -11.4615 -11.4615 -9.5925 -9.5925 -9.2445 -9.2445 -9.1882 -9.1882 -4.7073 -4.7073 -2.7949 -2.7949 -1.5871 -1.5871 -0.7803 -0.7803 -0.3726 -0.3726 0.4682 0.4682 0.5867 0.5867 0.6560 0.6560 0.7977 0.7977 0.9710 0.9710 1.6135 1.6135 2.6065 2.6065 5.5389 5.5389 6.6569 6.6569 6.9697 6.9697 7.7243 7.7243 k = 0.5429 0.3616 0.0659 ( 4950 PWs) bands (ev): -11.4620 -11.4620 -9.5928 -9.5928 -9.2476 -9.2476 -9.1843 -9.1843 -4.7098 -4.7098 -2.8008 -2.8008 -1.5738 -1.5738 -0.7725 -0.7725 -0.3697 -0.3697 0.4794 0.4794 0.5701 0.5701 0.6663 0.6663 0.8189 0.8189 0.9710 0.9710 1.5854 1.5854 2.5966 2.5966 5.5177 5.5177 6.6589 6.6589 6.9450 6.9450 7.7188 7.7188 k = 0.5343 0.3720 0.0528 ( 4950 PWs) bands (ev): -11.4623 -11.4623 -9.5930 -9.5930 -9.2501 -9.2501 -9.1810 -9.1810 -4.7119 -4.7119 -2.8059 -2.8059 -1.5626 -1.5626 -0.7661 -0.7661 -0.3674 -0.3674 0.4888 0.4888 0.5552 0.5552 0.6760 0.6760 0.8384 0.8384 0.9710 0.9710 1.5602 1.5602 2.5882 2.5882 5.5002 5.5002 6.6609 6.6609 6.9245 6.9245 7.7143 7.7143 k = 0.5257 0.3823 0.0396 ( 4958 PWs) bands (ev): -11.4627 -11.4627 -9.5931 -9.5931 -9.2521 -9.2521 -9.1784 -9.1784 -4.7135 -4.7135 -2.8100 -2.8100 -1.5537 -1.5537 -0.7609 -0.7609 -0.3655 -0.3655 0.4962 0.4962 0.5431 0.5431 0.6839 0.6839 0.8552 0.8552 0.9710 0.9710 1.5390 1.5390 2.5815 2.5815 5.4865 5.4865 6.6628 6.6628 6.9084 6.9084 7.7108 7.7108 k = 0.5171 0.3927 0.0264 ( 4958 PWs) bands (ev): -11.4629 -11.4629 -9.5932 -9.5932 -9.2536 -9.2536 -9.1766 -9.1766 -4.7147 -4.7147 -2.8129 -2.8129 -1.5472 -1.5472 -0.7572 -0.7572 -0.3642 -0.3642 0.5015 0.5015 0.5343 0.5343 0.6898 0.6898 0.8682 0.8682 0.9710 0.9710 1.5227 1.5227 2.5767 2.5767 5.4767 5.4767 6.6643 6.6643 6.8967 6.8967 7.7083 7.7083 k = 0.5086 0.4031 0.0132 ( 4960 PWs) bands (ev): -11.4631 -11.4631 -9.5933 -9.5933 -9.2544 -9.2544 -9.1754 -9.1754 -4.7154 -4.7154 -2.8147 -2.8147 -1.5433 -1.5433 -0.7550 -0.7550 -0.3635 -0.3635 0.5047 0.5047 0.5290 0.5290 0.6934 0.6934 0.8765 0.8765 0.9709 0.9709 1.5125 1.5125 2.5738 2.5738 5.4708 5.4708 6.6652 6.6652 6.8897 6.8897 7.7068 7.7068 k = 0.5000 0.4134 0.0000 ( 4956 PWs) bands (ev): -11.4631 -11.4631 -9.5933 -9.5933 -9.2547 -9.2547 -9.1751 -9.1751 -4.7157 -4.7157 -2.8153 -2.8153 -1.5419 -1.5419 -0.7543 -0.7543 -0.3632 -0.3632 0.5058 0.5058 0.5272 0.5272 0.6946 0.6946 0.8793 0.8793 0.9709 0.9709 1.5090 1.5090 2.5728 2.5728 5.4688 5.4688 6.6656 6.6656 6.8873 6.8873 7.7063 7.7063 Writing output data file SiS2.save init_run : 0.25s CPU 0.48s WALL ( 1 calls) electrons : 166.03s CPU 168.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 166.02s CPU 168.12s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 325 calls) cegterg : 151.04s CPU 152.64s WALL ( 455 calls) Called by sum_band: Called by *egterg: h_psi : 105.60s CPU 106.67s WALL ( 7296 calls) s_psi : 6.63s CPU 6.76s WALL ( 7296 calls) g_psi : 0.20s CPU 0.23s WALL ( 6516 calls) cdiaghg : 36.62s CPU 37.00s WALL ( 6841 calls) cegterg:over : 4.48s CPU 4.65s WALL ( 6516 calls) cegterg:upda : 4.42s CPU 4.52s WALL ( 6516 calls) cegterg:last : 2.32s CPU 2.30s WALL ( 1357 calls) cdiaghg:chol : 2.43s CPU 2.15s WALL ( 6841 calls) cdiaghg:inve : 1.20s CPU 1.20s WALL ( 6841 calls) cdiaghg:para : 2.00s CPU 2.17s WALL ( 13682 calls) Called by h_psi: h_psi:vloc : 91.09s CPU 92.28s WALL ( 7296 calls) h_psi:vnl : 14.33s CPU 14.19s WALL ( 7296 calls) add_vuspsi : 7.91s CPU 7.84s WALL ( 7296 calls) General routines calbec : 6.39s CPU 6.32s WALL ( 7296 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 86.66s CPU 87.79s WALL ( 633308 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.18s WALL ( 650 calls) Parallel routines fft_scatter : 29.89s CPU 30.61s WALL ( 633331 calls) PWSCF : 2m59.91s CPU 3m16.39s WALL This run was terminated on: 21:15:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=