Program PWSCF v.5.1.1 starts on 24Aug2015 at 11: 7:28 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./CdPo.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 38 10 2831 1086 160 Max 73 39 11 2838 1110 165 Sum 3481 1867 517 135995 52873 7823 bravais-lattice index = 14 lattice parameter (alat) = 8.9060 a.u. unit-cell volume = 499.5017 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.906027 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Po read from file: /home/autes/Pseudo/Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: b83a330bf4f76001f5723c9cad49035a Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Cd 12.00 112.41100 Cd( 1.00) Po 16.00 210.00000 Po( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031646 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031646 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031646 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031646 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031646 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031646 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031646 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031646 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031646 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031646 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031646 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031646 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031646 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031646 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031646 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031646 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031646 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031646 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031646 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031646 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031646 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031646 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031646 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031646 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031646 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031646 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031646 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031646 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031646 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031646 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031646 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031646 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031646 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031646 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031646 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031646 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031646 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031646 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031646 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031646 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031646 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031646 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031646 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031646 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031646 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031646 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031646 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031646 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031646 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031646 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031646 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031646 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031646 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031646 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031646 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031646 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031646 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031646 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031646 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031646 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031646 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031646 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031646 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031646 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031646 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031646 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031646 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031646 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031646 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031646 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031646 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 75) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031646 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031646 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031646 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031646 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031646 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031646 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031646 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031646 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031646 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031646 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031646 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031646 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031646 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031646 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031646 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031646 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031646 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031646 k( 94) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031646 k( 95) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031646 k( 96) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031646 k( 97) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031646 k( 98) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031646 k( 99) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031646 k( 100) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031646 k( 101) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031646 k( 102) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031646 k( 103) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031646 k( 104) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031646 k( 105) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031646 k( 106) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031646 k( 107) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031646 k( 108) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031646 k( 109) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031646 k( 110) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031646 k( 111) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031646 k( 112) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031646 k( 113) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031646 k( 114) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031646 k( 115) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031646 k( 116) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031646 k( 117) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031646 k( 118) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031646 k( 119) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031646 k( 120) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031646 k( 121) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031646 k( 122) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031646 k( 123) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031646 k( 124) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031646 k( 125) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031646 k( 126) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031646 k( 127) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031646 k( 128) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031646 k( 129) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031646 k( 130) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031646 k( 131) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031646 k( 132) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031646 k( 133) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031646 k( 134) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031646 k( 135) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031646 k( 136) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031646 k( 137) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031646 k( 138) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031646 k( 139) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031646 k( 140) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031646 k( 141) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031646 k( 142) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031646 k( 146) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031646 k( 147) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031646 k( 148) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031646 k( 149) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031646 k( 150) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031646 k( 151) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031646 k( 152) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031646 k( 153) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031646 k( 154) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031646 k( 155) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031646 k( 156) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031646 k( 157) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031646 k( 158) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031646 k( 159) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031646 k( 160) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031646 k( 161) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031646 k( 162) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031646 k( 163) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031646 k( 164) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031646 k( 165) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031646 k( 166) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031646 k( 167) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031646 k( 168) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031646 k( 169) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031646 k( 170) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031646 k( 171) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031646 k( 172) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031646 k( 173) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031646 k( 174) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031646 k( 175) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031646 k( 176) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031646 k( 177) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031646 k( 178) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031646 k( 179) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031646 k( 180) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031646 k( 181) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031646 k( 182) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031646 k( 183) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031646 k( 184) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031646 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 186) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 187) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031646 k( 188) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031646 k( 189) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031646 k( 190) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031646 k( 191) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031646 k( 192) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031646 k( 193) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031646 k( 194) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031646 k( 195) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031646 k( 196) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031646 k( 197) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031646 k( 198) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031646 k( 199) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031646 k( 200) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031646 k( 201) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031646 k( 202) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031646 k( 203) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031646 k( 204) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031646 k( 205) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031646 k( 206) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031646 k( 207) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031646 k( 208) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031646 k( 209) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031646 k( 210) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031646 k( 211) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031646 k( 212) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031646 k( 213) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031646 k( 214) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031646 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031646 k( 216) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031646 k( 217) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031646 k( 218) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031646 k( 219) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031646 k( 220) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031646 k( 221) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031646 k( 222) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031646 k( 223) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031646 k( 224) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031646 k( 225) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031646 k( 226) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031646 k( 227) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031646 k( 228) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031646 k( 229) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031646 k( 230) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031646 k( 231) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031646 k( 232) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031646 k( 233) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 234) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031646 k( 235) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031646 k( 236) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031646 k( 237) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031646 k( 238) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031646 k( 239) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031646 k( 240) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031646 k( 241) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031646 k( 242) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031646 k( 243) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031646 k( 244) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031646 k( 245) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031646 k( 246) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031646 k( 247) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031646 k( 248) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031646 k( 249) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031646 k( 250) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031646 k( 251) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031646 k( 252) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031646 k( 253) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031646 k( 254) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031646 k( 255) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031646 k( 256) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031646 k( 257) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031646 k( 258) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031646 k( 259) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031646 k( 260) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031646 k( 261) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031646 k( 262) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031646 k( 263) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031646 k( 264) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031646 k( 265) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031646 k( 266) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031646 k( 267) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031646 k( 268) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 269) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031646 k( 270) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031646 k( 271) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031646 k( 272) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031646 k( 273) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031646 k( 274) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031646 k( 275) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031646 k( 276) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031646 k( 277) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031646 k( 278) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031646 k( 279) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031646 k( 280) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031646 k( 281) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031646 k( 282) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031646 k( 283) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031646 k( 284) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031646 k( 285) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031646 k( 286) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031646 k( 287) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031646 k( 288) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031646 k( 289) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031646 k( 290) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031646 k( 291) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031646 k( 292) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031646 k( 293) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031646 k( 294) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031646 k( 295) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031646 k( 296) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031646 k( 297) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031646 k( 298) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031646 k( 299) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031646 k( 300) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031646 k( 301) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031646 k( 302) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031646 k( 303) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031646 k( 304) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031646 k( 305) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031646 k( 306) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031646 k( 307) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031646 k( 308) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031646 k( 309) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031646 k( 310) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031646 k( 311) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031646 k( 312) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031646 k( 313) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031646 k( 314) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031646 k( 315) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031646 k( 316) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0104167 0.0000000 0.0104167), wk = 0.0031646 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031646 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031646 k( 5) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0031646 k( 6) = ( 0.0520833 0.0000000 0.0520833), wk = 0.0031646 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031646 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031646 k( 9) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0031646 k( 10) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0031646 k( 11) = ( 0.1041667 0.0000000 0.1041667), wk = 0.0031646 k( 12) = ( 0.1145833 0.0000000 0.1145833), wk = 0.0031646 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031646 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031646 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031646 k( 16) = ( 0.1562500 0.0000000 0.1562500), wk = 0.0031646 k( 17) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0031646 k( 18) = ( 0.1770833 0.0000000 0.1770833), wk = 0.0031646 k( 19) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0031646 k( 20) = ( 0.1979167 0.0000000 0.1979167), wk = 0.0031646 k( 21) = ( 0.2083333 0.0000000 0.2083333), wk = 0.0031646 k( 22) = ( 0.2187500 0.0000000 0.2187500), wk = 0.0031646 k( 23) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0031646 k( 24) = ( 0.2395833 0.0000000 0.2395833), wk = 0.0031646 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031646 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031646 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031646 k( 28) = ( 0.2812500 0.0000000 0.2812500), wk = 0.0031646 k( 29) = ( 0.2916667 0.0000000 0.2916667), wk = 0.0031646 k( 30) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0031646 k( 31) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0031646 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031646 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031646 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031646 k( 35) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0031646 k( 36) = ( 0.3645833 -0.0000000 0.3645833), wk = 0.0031646 k( 37) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0031646 k( 38) = ( 0.3854167 0.0000000 0.3854167), wk = 0.0031646 k( 39) = ( 0.3958333 0.0000000 0.3958333), wk = 0.0031646 k( 40) = ( 0.4062500 0.0000000 0.4062500), wk = 0.0031646 k( 41) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0031646 k( 42) = ( 0.4270833 0.0000000 0.4270833), wk = 0.0031646 k( 43) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0031646 k( 44) = ( 0.4479167 0.0000000 0.4479167), wk = 0.0031646 k( 45) = ( 0.4583333 0.0000000 0.4583333), wk = 0.0031646 k( 46) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0031646 k( 47) = ( 0.4791667 0.0000000 0.4791667), wk = 0.0031646 k( 48) = ( 0.4895833 0.0000000 0.4895833), wk = 0.0031646 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031646 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031646 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031646 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031646 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031646 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031646 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031646 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031646 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031646 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031646 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031646 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031646 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031646 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031646 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031646 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031646 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031646 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031646 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031646 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031646 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031646 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031646 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031646 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031646 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031646 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031646 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031646 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031646 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031646 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031646 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031646 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031646 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031646 k( 86) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0031646 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031646 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031646 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031646 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031646 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031646 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031646 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031646 k( 94) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031646 k( 95) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031646 k( 96) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031646 k( 97) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031646 k( 98) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031646 k( 99) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031646 k( 100) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031646 k( 101) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031646 k( 102) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031646 k( 103) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031646 k( 104) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031646 k( 105) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031646 k( 106) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031646 k( 107) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031646 k( 108) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031646 k( 109) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031646 k( 110) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031646 k( 111) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031646 k( 112) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031646 k( 113) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031646 k( 114) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031646 k( 115) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031646 k( 116) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031646 k( 117) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031646 k( 118) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031646 k( 119) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031646 k( 120) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031646 k( 121) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031646 k( 122) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031646 k( 123) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031646 k( 124) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031646 k( 125) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031646 k( 126) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031646 k( 127) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031646 k( 128) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031646 k( 129) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031646 k( 130) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031646 k( 131) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031646 k( 132) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031646 k( 133) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031646 k( 134) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031646 k( 135) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031646 k( 136) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031646 k( 137) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031646 k( 138) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031646 k( 139) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031646 k( 140) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031646 k( 141) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031646 k( 142) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031646 k( 146) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031646 k( 147) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031646 k( 148) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031646 k( 149) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031646 k( 150) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031646 k( 151) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0031646 k( 152) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031646 k( 153) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031646 k( 154) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031646 k( 155) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031646 k( 156) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031646 k( 157) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031646 k( 158) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031646 k( 159) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031646 k( 160) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0031646 k( 161) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031646 k( 162) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031646 k( 163) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031646 k( 164) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031646 k( 165) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031646 k( 166) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031646 k( 167) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031646 k( 168) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031646 k( 169) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031646 k( 170) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031646 k( 171) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031646 k( 172) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031646 k( 173) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031646 k( 174) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031646 k( 175) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031646 k( 176) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031646 k( 177) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031646 k( 178) = ( 0.4146341 0.4146342 0.4146341), wk = 0.0031646 k( 179) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031646 k( 180) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031646 k( 181) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031646 k( 182) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031646 k( 183) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031646 k( 184) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031646 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 186) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 187) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031646 k( 188) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031646 k( 189) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031646 k( 190) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031646 k( 191) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031646 k( 192) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031646 k( 193) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031646 k( 194) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031646 k( 195) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031646 k( 196) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031646 k( 197) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031646 k( 198) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031646 k( 199) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031646 k( 200) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031646 k( 201) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031646 k( 202) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031646 k( 203) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031646 k( 204) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031646 k( 205) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0031646 k( 206) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031646 k( 207) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031646 k( 208) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031646 k( 209) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031646 k( 210) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031646 k( 211) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031646 k( 212) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031646 k( 213) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031646 k( 214) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031646 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031646 k( 216) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031646 k( 217) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031646 k( 218) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031646 k( 219) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031646 k( 220) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031646 k( 221) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031646 k( 222) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031646 k( 223) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031646 k( 224) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031646 k( 225) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031646 k( 226) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031646 k( 227) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031646 k( 228) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031646 k( 229) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031646 k( 230) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031646 k( 231) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031646 k( 232) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031646 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 234) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031646 k( 235) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031646 k( 236) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031646 k( 237) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031646 k( 238) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031646 k( 239) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031646 k( 240) = ( 0.5000000 0.2941177 0.7058823), wk = 0.0031646 k( 241) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031646 k( 242) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031646 k( 243) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031646 k( 244) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031646 k( 245) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031646 k( 246) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031646 k( 247) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031646 k( 248) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031646 k( 249) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031646 k( 250) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031646 k( 251) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031646 k( 252) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031646 k( 253) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031646 k( 254) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031646 k( 255) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031646 k( 256) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031646 k( 257) = ( 0.5000000 0.4191177 0.5808823), wk = 0.0031646 k( 258) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031646 k( 259) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031646 k( 260) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031646 k( 261) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031646 k( 262) = ( 0.5000000 0.4558823 0.5441177), wk = 0.0031646 k( 263) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031646 k( 264) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031646 k( 265) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031646 k( 266) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031646 k( 267) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031646 k( 268) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 270) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031646 k( 271) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031646 k( 272) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031646 k( 273) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031646 k( 274) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031646 k( 275) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031646 k( 276) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031646 k( 277) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031646 k( 278) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031646 k( 279) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031646 k( 280) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031646 k( 281) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031646 k( 282) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031646 k( 283) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031646 k( 284) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031646 k( 285) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031646 k( 286) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031646 k( 287) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031646 k( 288) = ( 0.4181034 0.4181035 0.6637931), wk = 0.0031646 k( 289) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031646 k( 290) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031646 k( 291) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031646 k( 292) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031646 k( 293) = ( 0.3965517 0.3965517 0.7068965), wk = 0.0031646 k( 294) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031646 k( 295) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031646 k( 296) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031646 k( 297) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031646 k( 298) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031646 k( 299) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031646 k( 300) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031646 k( 301) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031646 k( 302) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031646 k( 303) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031646 k( 304) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031646 k( 305) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031646 k( 306) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031646 k( 307) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031646 k( 308) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031646 k( 309) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031646 k( 310) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031646 k( 311) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031646 k( 312) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031646 k( 313) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0031646 k( 314) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031646 k( 315) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031646 k( 316) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031646 Dense grid: 135995 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52873 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 286, 36) NL pseudopotentials 0.15 Mb ( 143, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2838) G-vector shells 0.01 Mb ( 732) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 286, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.07 Mb ( 68, 2, 36) The potential is recalculated from file : ./CdPo.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.7 secs Computing kpt #: 2 total cpu time spent up to now is 45.3 secs Computing kpt #: 3 total cpu time spent up to now is 46.6 secs Computing kpt #: 4 total cpu time spent up to now is 48.1 secs Computing kpt #: 5 total cpu time spent up to now is 49.5 secs Computing kpt #: 6 total cpu time spent up to now is 50.8 secs Computing kpt #: 7 total cpu time spent up to now is 52.2 secs Computing kpt #: 8 total cpu time spent up to now is 53.6 secs Computing kpt #: 9 total cpu time spent up to now is 55.2 secs Computing kpt #: 10 total cpu time spent up to now is 56.7 secs Computing kpt #: 11 total cpu time spent up to now is 58.0 secs Computing kpt #: 12 total cpu time spent up to now is 59.3 secs Computing kpt #: 13 total cpu time spent up to now is 60.7 secs Computing kpt #: 14 total cpu time spent up to now is 62.0 secs Computing kpt #: 15 total cpu time spent up to now is 63.3 secs Computing kpt #: 16 total cpu time spent up to now is 64.8 secs Computing kpt #: 17 total cpu time spent up to now is 66.3 secs Computing kpt #: 18 total cpu time spent up to now is 67.8 secs Computing kpt #: 19 total cpu time spent up to now is 69.3 secs Computing kpt #: 20 total cpu time spent up to now is 70.9 secs Computing kpt #: 21 total cpu time spent up to now is 72.6 secs Computing kpt #: 22 total cpu time spent up to now is 74.2 secs Computing kpt #: 23 total cpu time spent up to now is 75.9 secs Computing kpt #: 24 total cpu time spent up to now is 77.6 secs Computing kpt #: 25 total cpu time spent up to now is 79.4 secs Computing kpt #: 26 total cpu time spent up to now is 81.6 secs Computing kpt #: 27 total cpu time spent up to now is 83.4 secs Computing kpt #: 28 total cpu time spent up to now is 85.3 secs Computing kpt #: 29 total cpu time spent up to now is 87.1 secs Computing kpt #: 30 total cpu time spent up to now is 88.9 secs Computing kpt #: 31 total cpu time spent up to now is 90.8 secs Computing kpt #: 32 total cpu time spent up to now is 92.8 secs Computing kpt #: 33 total cpu time spent up to now is 94.8 secs Computing kpt #: 34 total cpu time spent up to now is 96.8 secs Computing kpt #: 35 total cpu time spent up to now is 98.8 secs Computing kpt #: 36 total cpu time spent up to now is 100.8 secs Computing kpt #: 37 total cpu time spent up to now is 102.8 secs Computing kpt #: 38 total cpu time spent up to now is 104.8 secs Computing kpt #: 39 total cpu time spent up to now is 106.8 secs Computing kpt #: 40 total cpu time spent up to now is 108.8 secs Computing kpt #: 41 total cpu time spent up to now is 110.7 secs Computing kpt #: 42 total cpu time spent up to now is 112.5 secs Computing kpt #: 43 total cpu time spent up to now is 114.4 secs Computing kpt #: 44 total cpu time spent up to now is 116.3 secs Computing kpt #: 45 total cpu time spent up to now is 118.1 secs Computing kpt #: 46 total cpu time spent up to now is 119.9 secs Computing kpt #: 47 total cpu time spent up to now is 121.6 secs Computing kpt #: 48 total cpu time spent up to now is 123.1 secs Computing kpt #: 49 total cpu time spent up to now is 124.7 secs Computing kpt #: 50 total cpu time spent up to now is 126.3 secs Computing kpt #: 51 total cpu time spent up to now is 128.0 secs Computing kpt #: 52 total cpu time spent up to now is 130.0 secs Computing kpt #: 53 total cpu time spent up to now is 132.1 secs Computing kpt #: 54 total cpu time spent up to now is 134.1 secs Computing kpt #: 55 total cpu time spent up to now is 136.0 secs Computing kpt #: 56 total cpu time spent up to now is 138.2 secs Computing kpt #: 57 total cpu time spent up to now is 140.1 secs Computing kpt #: 58 total cpu time spent up to now is 142.0 secs Computing kpt #: 59 total cpu time spent up to now is 143.7 secs Computing kpt #: 60 total cpu time spent up to now is 145.3 secs Computing kpt #: 61 total cpu time spent up to now is 147.0 secs Computing kpt #: 62 total cpu time spent up to now is 148.5 secs Computing kpt #: 63 total cpu time spent up to now is 150.1 secs Computing kpt #: 64 total cpu time spent up to now is 151.7 secs Computing kpt #: 65 total cpu time spent up to now is 153.2 secs Computing kpt #: 66 total cpu time spent up to now is 154.7 secs Computing kpt #: 67 total cpu time spent up to now is 156.3 secs Computing kpt #: 68 total cpu time spent up to now is 157.8 secs Computing kpt #: 69 total cpu time spent up to now is 159.1 secs Computing kpt #: 70 total cpu time spent up to now is 160.6 secs Computing kpt #: 71 total cpu time spent up to now is 162.1 secs Computing kpt #: 72 total cpu time spent up to now is 163.6 secs Computing kpt #: 73 total cpu time spent up to now is 164.9 secs Computing kpt #: 74 total cpu time spent up to now is 166.3 secs Computing kpt #: 75 total cpu time spent up to now is 167.9 secs Computing kpt #: 76 total cpu time spent up to now is 169.5 secs Computing kpt #: 77 total cpu time spent up to now is 171.0 secs Computing kpt #: 78 total cpu time spent up to now is 172.6 secs Computing kpt #: 79 total cpu time spent up to now is 174.2 secs Computing kpt #: 80 total cpu time spent up to now is 175.7 secs Computing kpt #: 81 total cpu time spent up to now is 177.2 secs Computing kpt #: 82 total cpu time spent up to now is 178.8 secs Computing kpt #: 83 total cpu time spent up to now is 180.4 secs Computing kpt #: 84 total cpu time spent up to now is 181.9 secs Computing kpt #: 85 total cpu time spent up to now is 183.5 secs Computing kpt #: 86 total cpu time spent up to now is 185.1 secs Computing kpt #: 87 total cpu time spent up to now is 186.9 secs Computing kpt #: 88 total cpu time spent up to now is 188.6 secs Computing kpt #: 89 total cpu time spent up to now is 190.5 secs Computing kpt #: 90 total cpu time spent up to now is 192.5 secs Computing kpt #: 91 total cpu time spent up to now is 194.2 secs Computing kpt #: 92 total cpu time spent up to now is 195.8 secs Computing kpt #: 93 total cpu time spent up to now is 197.6 secs Computing kpt #: 94 total cpu time spent up to now is 199.5 secs Computing kpt #: 95 total cpu time spent up to now is 201.2 secs Computing kpt #: 96 total cpu time spent up to now is 203.0 secs Computing kpt #: 97 total cpu time spent up to now is 204.7 secs Computing kpt #: 98 total cpu time spent up to now is 206.5 secs Computing kpt #: 99 total cpu time spent up to now is 208.2 secs Computing kpt #: 100 total cpu time spent up to now is 209.9 secs Computing kpt #: 101 total cpu time spent up to now is 211.6 secs Computing kpt #: 102 total cpu time spent up to now is 213.3 secs Computing kpt #: 103 total cpu time spent up to now is 214.9 secs Computing kpt #: 104 total cpu time spent up to now is 216.5 secs Computing kpt #: 105 total cpu time spent up to now is 218.2 secs Computing kpt #: 106 total cpu time spent up to now is 219.7 secs Computing kpt #: 107 total cpu time spent up to now is 221.6 secs Computing kpt #: 108 total cpu time spent up to now is 223.2 secs Computing kpt #: 109 total cpu time spent up to now is 224.6 secs Computing kpt #: 110 total cpu time spent up to now is 226.1 secs Computing kpt #: 111 total cpu time spent up to now is 227.6 secs Computing kpt #: 112 total cpu time spent up to now is 229.2 secs Computing kpt #: 113 total cpu time spent up to now is 230.7 secs Computing kpt #: 114 total cpu time spent up to now is 232.2 secs Computing kpt #: 115 total cpu time spent up to now is 233.8 secs Computing kpt #: 116 total cpu time spent up to now is 235.3 secs Computing kpt #: 117 total cpu time spent up to now is 236.8 secs Computing kpt #: 118 total cpu time spent up to now is 238.1 secs Computing kpt #: 119 total cpu time spent up to now is 239.7 secs Computing kpt #: 120 total cpu time spent up to now is 241.2 secs Computing kpt #: 121 total cpu time spent up to now is 242.7 secs Computing kpt #: 122 total cpu time spent up to now is 244.3 secs Computing kpt #: 123 total cpu time spent up to now is 245.8 secs Computing kpt #: 124 total cpu time spent up to now is 247.3 secs Computing kpt #: 125 total cpu time spent up to now is 248.9 secs Computing kpt #: 126 total cpu time spent up to now is 250.4 secs Computing kpt #: 127 total cpu time spent up to now is 252.0 secs Computing kpt #: 128 total cpu time spent up to now is 253.4 secs Computing kpt #: 129 total cpu time spent up to now is 254.9 secs Computing kpt #: 130 total cpu time spent up to now is 256.3 secs Computing kpt #: 131 total cpu time spent up to now is 257.7 secs Computing kpt #: 132 total cpu time spent up to now is 259.1 secs Computing kpt #: 133 total cpu time spent up to now is 260.5 secs Computing kpt #: 134 total cpu time spent up to now is 261.8 secs Computing kpt #: 135 total cpu time spent up to now is 263.2 secs Computing kpt #: 136 total cpu time spent up to now is 264.6 secs Computing kpt #: 137 total cpu time spent up to now is 265.9 secs Computing kpt #: 138 total cpu time spent up to now is 267.2 secs Computing kpt #: 139 total cpu time spent up to now is 268.6 secs Computing kpt #: 140 total cpu time spent up to now is 270.0 secs Computing kpt #: 141 total cpu time spent up to now is 271.4 secs Computing kpt #: 142 total cpu time spent up to now is 272.7 secs Computing kpt #: 143 total cpu time spent up to now is 274.0 secs Computing kpt #: 144 total cpu time spent up to now is 275.3 secs Computing kpt #: 145 total cpu time spent up to now is 276.7 secs Computing kpt #: 146 total cpu time spent up to now is 278.0 secs Computing kpt #: 147 total cpu time spent up to now is 279.3 secs Computing kpt #: 148 total cpu time spent up to now is 280.7 secs Computing kpt #: 149 total cpu time spent up to now is 282.1 secs Computing kpt #: 150 total cpu time spent up to now is 283.4 secs Computing kpt #: 151 total cpu time spent up to now is 284.7 secs Computing kpt #: 152 total cpu time spent up to now is 286.1 secs Computing kpt #: 153 total cpu time spent up to now is 287.5 secs Computing kpt #: 154 total cpu time spent up to now is 288.9 secs Computing kpt #: 155 total cpu time spent up to now is 290.3 secs Computing kpt #: 156 total cpu time spent up to now is 291.6 secs Computing kpt #: 157 total cpu time spent up to now is 293.0 secs Computing kpt #: 158 total cpu time spent up to now is 294.4 secs Computing kpt #: 159 total cpu time spent up to now is 295.7 secs Computing kpt #: 160 total cpu time spent up to now is 297.1 secs Computing kpt #: 161 total cpu time spent up to now is 298.5 secs Computing kpt #: 162 total cpu time spent up to now is 299.9 secs Computing kpt #: 163 total cpu time spent up to now is 301.4 secs Computing kpt #: 164 total cpu time spent up to now is 302.8 secs Computing kpt #: 165 total cpu time spent up to now is 304.3 secs Computing kpt #: 166 total cpu time spent up to now is 305.8 secs Computing kpt #: 167 total cpu time spent up to now is 307.4 secs Computing kpt #: 168 total cpu time spent up to now is 308.9 secs Computing kpt #: 169 total cpu time spent up to now is 310.4 secs Computing kpt #: 170 total cpu time spent up to now is 312.0 secs Computing kpt #: 171 total cpu time spent up to now is 313.6 secs Computing kpt #: 172 total cpu time spent up to now is 315.2 secs Computing kpt #: 173 total cpu time spent up to now is 316.8 secs Computing kpt #: 174 total cpu time spent up to now is 318.4 secs Computing kpt #: 175 total cpu time spent up to now is 320.1 secs Computing kpt #: 176 total cpu time spent up to now is 321.7 secs Computing kpt #: 177 total cpu time spent up to now is 323.5 secs Computing kpt #: 178 total cpu time spent up to now is 325.2 secs Computing kpt #: 179 total cpu time spent up to now is 326.8 secs Computing kpt #: 180 total cpu time spent up to now is 328.5 secs Computing kpt #: 181 total cpu time spent up to now is 330.3 secs Computing kpt #: 182 total cpu time spent up to now is 331.9 secs Computing kpt #: 183 total cpu time spent up to now is 333.5 secs Computing kpt #: 184 total cpu time spent up to now is 335.2 secs Computing kpt #: 185 total cpu time spent up to now is 336.7 secs Computing kpt #: 186 total cpu time spent up to now is 338.3 secs Computing kpt #: 187 total cpu time spent up to now is 341.1 secs Computing kpt #: 188 total cpu time spent up to now is 343.9 secs Computing kpt #: 189 total cpu time spent up to now is 346.0 secs Computing kpt #: 190 total cpu time spent up to now is 347.7 secs Computing kpt #: 191 total cpu time spent up to now is 349.4 secs Computing kpt #: 192 total cpu time spent up to now is 351.0 secs Computing kpt #: 193 total cpu time spent up to now is 352.7 secs Computing kpt #: 194 total cpu time spent up to now is 354.4 secs Computing kpt #: 195 total cpu time spent up to now is 356.1 secs Computing kpt #: 196 total cpu time spent up to now is 357.7 secs Computing kpt #: 197 total cpu time spent up to now is 359.3 secs Computing kpt #: 198 total cpu time spent up to now is 360.9 secs Computing kpt #: 199 total cpu time spent up to now is 362.5 secs Computing kpt #: 200 total cpu time spent up to now is 364.1 secs Computing kpt #: 201 total cpu time spent up to now is 365.7 secs Computing kpt #: 202 total cpu time spent up to now is 367.3 secs Computing kpt #: 203 total cpu time spent up to now is 369.0 secs Computing kpt #: 204 total cpu time spent up to now is 370.7 secs Computing kpt #: 205 total cpu time spent up to now is 372.3 secs Computing kpt #: 206 total cpu time spent up to now is 374.0 secs Computing kpt #: 207 total cpu time spent up to now is 375.6 secs Computing kpt #: 208 total cpu time spent up to now is 377.3 secs Computing kpt #: 209 total cpu time spent up to now is 379.0 secs Computing kpt #: 210 total cpu time spent up to now is 380.8 secs Computing kpt #: 211 total cpu time spent up to now is 382.4 secs Computing kpt #: 212 total cpu time spent up to now is 384.2 secs Computing kpt #: 213 total cpu time spent up to now is 385.9 secs Computing kpt #: 214 total cpu time spent up to now is 387.6 secs Computing kpt #: 215 total cpu time spent up to now is 389.4 secs Computing kpt #: 216 total cpu time spent up to now is 391.1 secs Computing kpt #: 217 total cpu time spent up to now is 392.9 secs Computing kpt #: 218 total cpu time spent up to now is 394.8 secs Computing kpt #: 219 total cpu time spent up to now is 396.7 secs Computing kpt #: 220 total cpu time spent up to now is 398.4 secs Computing kpt #: 221 total cpu time spent up to now is 400.1 secs Computing kpt #: 222 total cpu time spent up to now is 401.7 secs Computing kpt #: 223 total cpu time spent up to now is 403.3 secs Computing kpt #: 224 total cpu time spent up to now is 404.8 secs Computing kpt #: 225 total cpu time spent up to now is 406.4 secs Computing kpt #: 226 total cpu time spent up to now is 407.9 secs Computing kpt #: 227 total cpu time spent up to now is 409.4 secs Computing kpt #: 228 total cpu time spent up to now is 410.9 secs Computing kpt #: 229 total cpu time spent up to now is 412.4 secs Computing kpt #: 230 total cpu time spent up to now is 413.8 secs Computing kpt #: 231 total cpu time spent up to now is 415.3 secs Computing kpt #: 232 total cpu time spent up to now is 416.6 secs Computing kpt #: 233 total cpu time spent up to now is 417.9 secs Computing kpt #: 234 total cpu time spent up to now is 419.3 secs Computing kpt #: 235 total cpu time spent up to now is 420.6 secs Computing kpt #: 236 total cpu time spent up to now is 422.0 secs Computing kpt #: 237 total cpu time spent up to now is 423.4 secs Computing kpt #: 238 total cpu time spent up to now is 425.0 secs Computing kpt #: 239 total cpu time spent up to now is 426.6 secs Computing kpt #: 240 total cpu time spent up to now is 428.1 secs Computing kpt #: 241 total cpu time spent up to now is 429.7 secs Computing kpt #: 242 total cpu time spent up to now is 431.3 secs Computing kpt #: 243 total cpu time spent up to now is 433.0 secs Computing kpt #: 244 total cpu time spent up to now is 434.7 secs Computing kpt #: 245 total cpu time spent up to now is 436.6 secs Computing kpt #: 246 total cpu time spent up to now is 438.5 secs Computing kpt #: 247 total cpu time spent up to now is 440.4 secs Computing kpt #: 248 total cpu time spent up to now is 442.3 secs Computing kpt #: 249 total cpu time spent up to now is 444.1 secs Computing kpt #: 250 total cpu time spent up to now is 445.8 secs Computing kpt #: 251 total cpu time spent up to now is 447.4 secs Computing kpt #: 252 total cpu time spent up to now is 449.2 secs Computing kpt #: 253 total cpu time spent up to now is 450.9 secs Computing kpt #: 254 total cpu time spent up to now is 452.5 secs Computing kpt #: 255 total cpu time spent up to now is 454.0 secs Computing kpt #: 256 total cpu time spent up to now is 455.6 secs Computing kpt #: 257 total cpu time spent up to now is 457.3 secs Computing kpt #: 258 total cpu time spent up to now is 458.9 secs Computing kpt #: 259 total cpu time spent up to now is 460.6 secs Computing kpt #: 260 total cpu time spent up to now is 462.3 secs Computing kpt #: 261 total cpu time spent up to now is 464.0 secs Computing kpt #: 262 total cpu time spent up to now is 465.7 secs Computing kpt #: 263 total cpu time spent up to now is 467.3 secs Computing kpt #: 264 total cpu time spent up to now is 469.0 secs Computing kpt #: 265 total cpu time spent up to now is 470.6 secs Computing kpt #: 266 total cpu time spent up to now is 472.3 secs Computing kpt #: 267 total cpu time spent up to now is 474.0 secs Computing kpt #: 268 total cpu time spent up to now is 475.6 secs Computing kpt #: 269 total cpu time spent up to now is 477.1 secs Computing kpt #: 270 total cpu time spent up to now is 478.7 secs Computing kpt #: 271 total cpu time spent up to now is 480.4 secs Computing kpt #: 272 total cpu time spent up to now is 482.1 secs Computing kpt #: 273 total cpu time spent up to now is 483.7 secs Computing kpt #: 274 total cpu time spent up to now is 485.4 secs Computing kpt #: 275 total cpu time spent up to now is 487.0 secs Computing kpt #: 276 total cpu time spent up to now is 488.7 secs Computing kpt #: 277 total cpu time spent up to now is 490.4 secs Computing kpt #: 278 total cpu time spent up to now is 492.2 secs Computing kpt #: 279 total cpu time spent up to now is 493.8 secs Computing kpt #: 280 total cpu time spent up to now is 495.4 secs Computing kpt #: 281 total cpu time spent up to now is 497.0 secs Computing kpt #: 282 total cpu time spent up to now is 498.8 secs Computing kpt #: 283 total cpu time spent up to now is 500.4 secs Computing kpt #: 284 total cpu time spent up to now is 502.0 secs Computing kpt #: 285 total cpu time spent up to now is 503.7 secs Computing kpt #: 286 total cpu time spent up to now is 505.4 secs Computing kpt #: 287 total cpu time spent up to now is 506.9 secs Computing kpt #: 288 total cpu time spent up to now is 508.6 secs Computing kpt #: 289 total cpu time spent up to now is 510.3 secs Computing kpt #: 290 total cpu time spent up to now is 511.9 secs Computing kpt #: 291 total cpu time spent up to now is 513.5 secs Computing kpt #: 292 total cpu time spent up to now is 515.3 secs Computing kpt #: 293 total cpu time spent up to now is 516.9 secs Computing kpt #: 294 total cpu time spent up to now is 518.6 secs Computing kpt #: 295 total cpu time spent up to now is 520.4 secs Computing kpt #: 296 total cpu time spent up to now is 522.1 secs Computing kpt #: 297 total cpu time spent up to now is 523.9 secs Computing kpt #: 298 total cpu time spent up to now is 525.6 secs Computing kpt #: 299 total cpu time spent up to now is 527.2 secs Computing kpt #: 300 total cpu time spent up to now is 528.9 secs Computing kpt #: 301 total cpu time spent up to now is 530.6 secs Computing kpt #: 302 total cpu time spent up to now is 532.4 secs Computing kpt #: 303 total cpu time spent up to now is 534.1 secs Computing kpt #: 304 total cpu time spent up to now is 535.8 secs Computing kpt #: 305 total cpu time spent up to now is 537.4 secs Computing kpt #: 306 total cpu time spent up to now is 539.3 secs Computing kpt #: 307 total cpu time spent up to now is 540.9 secs Computing kpt #: 308 total cpu time spent up to now is 542.6 secs Computing kpt #: 309 total cpu time spent up to now is 544.3 secs Computing kpt #: 310 total cpu time spent up to now is 545.8 secs Computing kpt #: 311 total cpu time spent up to now is 547.5 secs Computing kpt #: 312 total cpu time spent up to now is 549.3 secs Computing kpt #: 313 total cpu time spent up to now is 550.9 secs Computing kpt #: 314 total cpu time spent up to now is 552.8 secs Computing kpt #: 315 total cpu time spent up to now is 554.7 secs Computing kpt #: 316 total cpu time spent up to now is 556.3 secs ethr = 3.57E-11, avg # of iterations = 30.5 total cpu time spent up to now is 556.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9033 -5.9033 -1.9895 -1.9895 -1.9895 -1.9895 -1.4805 -1.4805 -1.2516 -1.2516 -1.2516 -1.2516 4.8812 4.8812 6.3427 6.3427 7.5353 7.5353 7.5353 7.5353 10.9377 10.9377 11.2656 11.2656 11.2656 11.2656 k = 0.0104-0.0060 0.0085 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9029 -5.9029 -1.9900 -1.9900 -1.9887 -1.9887 -1.4803 -1.4803 -1.2523 -1.2523 -1.2509 -1.2509 4.8767 4.8767 6.3361 6.3361 7.5312 7.5312 7.5447 7.5447 10.9394 10.9394 11.2622 11.2622 11.2694 11.2694 k = 0.0208-0.0120 0.0170 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9017 -5.9017 -1.9903 -1.9903 -1.9877 -1.9877 -1.4797 -1.4797 -1.2530 -1.2530 -1.2500 -1.2500 4.8635 4.8635 6.3169 6.3169 7.5188 7.5188 7.5722 7.5722 10.9432 10.9432 11.2537 11.2537 11.2803 11.2803 k = 0.0312-0.0180 0.0255 ( 6607 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.8996 -5.8996 -1.9905 -1.9905 -1.9865 -1.9865 -1.4787 -1.4787 -1.2535 -1.2535 -1.2491 -1.2491 4.8416 4.8416 6.2867 6.2867 7.4986 7.4986 7.6160 7.6160 10.9451 10.9451 11.2451 11.2451 11.2984 11.2984 k = 0.0417-0.0241 0.0340 ( 6599 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.8967 -5.8967 -1.9904 -1.9904 -1.9851 -1.9851 -1.4773 -1.4773 -1.2541 -1.2541 -1.2481 -1.2481 4.8114 4.8114 6.2476 6.2476 7.4708 7.4708 7.6737 7.6737 10.9384 10.9384 11.2442 11.2442 11.3237 11.3237 k = 0.0521-0.0301 0.0425 ( 6603 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5799 -19.5799 -19.5690 -19.5690 -19.5689 -19.5689 -5.8930 -5.8930 -1.9902 -1.9902 -1.9834 -1.9834 -1.4756 -1.4756 -1.2546 -1.2546 -1.2470 -1.2470 4.7735 4.7735 6.2017 6.2017 7.4361 7.4361 7.7428 7.7428 10.9167 10.9167 11.2586 11.2586 11.3558 11.3558 k = 0.0625-0.0361 0.0510 ( 6603 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5799 -19.5799 -19.5690 -19.5690 -19.5689 -19.5689 -5.8885 -5.8885 -1.9898 -1.9898 -1.9814 -1.9814 -1.4734 -1.4734 -1.2551 -1.2551 -1.2457 -1.2457 4.7283 4.7283 6.1507 6.1507 7.3950 7.3950 7.8212 7.8212 10.8783 10.8783 11.2914 11.2914 11.3947 11.3947 k = 0.0729-0.0421 0.0595 ( 6603 PWs) bands (ev): -22.9954 -22.9954 -22.9953 -22.9953 -19.5799 -19.5799 -19.5690 -19.5690 -19.5689 -19.5689 -5.8832 -5.8832 -1.9893 -1.9893 -1.9792 -1.9792 -1.4708 -1.4708 -1.2555 -1.2555 -1.2444 -1.2444 4.6766 4.6766 6.0960 6.0960 7.3482 7.3482 7.9067 7.9067 10.8261 10.8261 11.3405 11.3405 11.4403 11.4403 k = 0.0833-0.0481 0.0680 ( 6611 PWs) bands (ev): -22.9954 -22.9954 -22.9953 -22.9953 -19.5799 -19.5799 -19.5690 -19.5690 -19.5689 -19.5689 -5.8772 -5.8772 -1.9887 -1.9887 -1.9767 -1.9767 -1.4679 -1.4679 -1.2559 -1.2559 -1.2429 -1.2429 4.6189 4.6189 6.0388 6.0388 7.2965 7.2965 7.9979 7.9979 10.7642 10.7642 11.4025 11.4025 11.4923 11.4923 k = 0.0938-0.0541 0.0765 ( 6595 PWs) bands (ev): -22.9954 -22.9954 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5688 -19.5688 -5.8704 -5.8704 -1.9879 -1.9879 -1.9739 -1.9739 -1.4646 -1.4646 -1.2563 -1.2563 -1.2412 -1.2412 4.5560 4.5560 5.9798 5.9798 7.2404 7.2404 8.0931 8.0931 10.6959 10.6959 11.4744 11.4744 11.5508 11.5508 k = 0.1042-0.0601 0.0851 ( 6591 PWs) bands (ev): -22.9954 -22.9954 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5688 -19.5688 -5.8629 -5.8629 -1.9869 -1.9869 -1.9708 -1.9708 -1.4609 -1.4609 -1.2567 -1.2567 -1.2394 -1.2394 4.4885 4.4885 5.9194 5.9194 7.1808 7.1808 8.1914 8.1914 10.6235 10.6235 11.5536 11.5536 11.6161 11.6161 k = 0.1146-0.0662 0.0936 ( 6599 PWs) bands (ev): -22.9954 -22.9954 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5688 -19.5688 -5.8548 -5.8548 -1.9859 -1.9859 -1.9675 -1.9675 -1.4568 -1.4568 -1.2571 -1.2571 -1.2375 -1.2375 4.4171 4.4171 5.8582 5.8582 7.1181 7.1181 8.2916 8.2916 10.5487 10.5487 11.6372 11.6372 11.6892 11.6892 k = 0.1250-0.0722 0.1021 ( 6591 PWs) bands (ev): -22.9954 -22.9954 -22.9953 -22.9953 -19.5797 -19.5797 -19.5690 -19.5690 -19.5687 -19.5687 -5.8460 -5.8460 -1.9848 -1.9848 -1.9638 -1.9638 -1.4524 -1.4524 -1.2574 -1.2574 -1.2353 -1.2353 4.3424 4.3424 5.7964 5.7964 7.0530 7.0530 8.3928 8.3928 10.4725 10.4725 11.7218 11.7218 11.7723 11.7723 k = 0.1354-0.0782 0.1106 ( 6595 PWs) bands (ev): -22.9954 -22.9954 -22.9952 -22.9952 -19.5797 -19.5797 -19.5690 -19.5690 -19.5687 -19.5687 -5.8366 -5.8366 -1.9836 -1.9836 -1.9599 -1.9599 -1.4476 -1.4476 -1.2578 -1.2578 -1.2330 -1.2330 4.2649 4.2649 5.7341 5.7341 6.9860 6.9860 8.4941 8.4941 10.3960 10.3960 11.8057 11.8057 11.8657 11.8657 k = 0.1458-0.0842 0.1191 ( 6595 PWs) bands (ev): -22.9954 -22.9954 -22.9952 -22.9952 -19.5796 -19.5796 -19.5689 -19.5689 -19.5687 -19.5687 -5.8266 -5.8266 -1.9822 -1.9822 -1.9558 -1.9558 -1.4425 -1.4425 -1.2580 -1.2580 -1.2305 -1.2305 4.1852 4.1852 5.6717 5.6717 6.9177 6.9177 8.5946 8.5946 10.3196 10.3196 11.8897 11.8897 11.9675 11.9675 k = 0.1562-0.0902 0.1276 ( 6595 PWs) bands (ev): -22.9954 -22.9954 -22.9952 -22.9952 -19.5796 -19.5796 -19.5689 -19.5689 -19.5686 -19.5686 -5.8161 -5.8161 -1.9808 -1.9808 -1.9513 -1.9513 -1.4370 -1.4370 -1.2583 -1.2583 -1.2278 -1.2278 4.1037 4.1037 5.6092 5.6092 6.8483 6.8483 8.6934 8.6934 10.2441 10.2441 11.9753 11.9753 12.0751 12.0751 k = 0.1667-0.0962 0.1361 ( 6603 PWs) bands (ev): -22.9953 -22.9953 -22.9952 -22.9952 -19.5796 -19.5796 -19.5689 -19.5689 -19.5686 -19.5686 -5.8051 -5.8051 -1.9794 -1.9794 -1.9466 -1.9466 -1.4313 -1.4313 -1.2585 -1.2585 -1.2248 -1.2248 4.0209 4.0209 5.5468 5.5468 6.7785 6.7785 8.7897 8.7897 10.1697 10.1697 12.0626 12.0626 12.1872 12.1872 k = 0.1771-0.1022 0.1446 ( 6579 PWs) bands (ev): -22.9953 -22.9953 -22.9951 -22.9951 -19.5795 -19.5795 -19.5689 -19.5689 -19.5686 -19.5686 -5.7937 -5.7937 -1.9778 -1.9778 -1.9417 -1.9417 -1.4252 -1.4252 -1.2587 -1.2587 -1.2217 -1.2217 3.9371 3.9371 5.4847 5.4847 6.7084 6.7084 8.8826 8.8826 10.0968 10.0968 12.1513 12.1513 12.3030 12.3030 k = 0.1875-0.1083 0.1531 ( 6575 PWs) bands (ev): -22.9953 -22.9953 -22.9951 -22.9951 -19.5795 -19.5795 -19.5689 -19.5689 -19.5685 -19.5685 -5.7818 -5.7818 -1.9762 -1.9762 -1.9365 -1.9365 -1.4189 -1.4189 -1.2588 -1.2588 -1.2182 -1.2182 3.8526 3.8526 5.4229 5.4229 6.6384 6.6384 8.9712 8.9712 10.0257 10.0257 12.2408 12.2408 12.4219 12.4219 k = 0.1979-0.1143 0.1616 ( 6575 PWs) bands (ev): -22.9953 -22.9953 -22.9951 -22.9951 -19.5794 -19.5794 -19.5688 -19.5688 -19.5685 -19.5685 -5.7696 -5.7696 -1.9746 -1.9746 -1.9311 -1.9311 -1.4124 -1.4124 -1.2589 -1.2589 -1.2145 -1.2145 3.7679 3.7679 5.3616 5.3616 6.5689 6.5689 9.0544 9.0544 9.9567 9.9567 12.3299 12.3299 12.5434 12.5434 k = 0.2083-0.1203 0.1701 ( 6583 PWs) bands (ev): -22.9953 -22.9953 -22.9950 -22.9950 -19.5794 -19.5794 -19.5688 -19.5688 -19.5684 -19.5684 -5.7572 -5.7572 -1.9729 -1.9729 -1.9255 -1.9255 -1.4056 -1.4056 -1.2589 -1.2589 -1.2106 -1.2106 3.6832 3.6832 5.3010 5.3010 6.5000 6.5000 9.1313 9.1313 9.8900 9.8900 12.4171 12.4171 12.6671 12.6671 k = 0.2188-0.1263 0.1786 ( 6579 PWs) bands (ev): -22.9953 -22.9953 -22.9950 -22.9950 -19.5793 -19.5793 -19.5688 -19.5688 -19.5684 -19.5684 -5.7444 -5.7444 -1.9712 -1.9712 -1.9197 -1.9197 -1.3987 -1.3987 -1.2588 -1.2588 -1.2063 -1.2063 3.5986 3.5986 5.2412 5.2412 6.4320 6.4320 9.2010 9.2010 9.8260 9.8260 12.5004 12.5004 12.7927 12.7927 k = 0.2292-0.1323 0.1871 ( 6615 PWs) bands (ev): -22.9953 -22.9953 -22.9950 -22.9950 -19.5793 -19.5793 -19.5688 -19.5688 -19.5683 -19.5683 -5.7315 -5.7315 -1.9694 -1.9694 -1.9137 -1.9137 -1.3916 -1.3916 -1.2586 -1.2586 -1.2017 -1.2017 3.5146 3.5146 5.1822 5.1822 6.3652 6.3652 9.2624 9.2624 9.7649 9.7649 12.5776 12.5776 12.9200 12.9200 k = 0.2396-0.1383 0.1956 ( 6607 PWs) bands (ev): -22.9952 -22.9952 -22.9950 -22.9950 -19.5792 -19.5792 -19.5687 -19.5687 -19.5683 -19.5683 -5.7185 -5.7185 -1.9677 -1.9677 -1.9076 -1.9076 -1.3845 -1.3845 -1.2583 -1.2583 -1.1967 -1.1967 3.4312 3.4312 5.1243 5.1243 6.2996 6.2996 9.3145 9.3145 9.7073 9.7073 12.6469 12.6469 13.0485 13.0485 k = 0.2500-0.1443 0.2041 ( 6606 PWs) bands (ev): -22.9952 -22.9952 -22.9949 -22.9949 -19.5791 -19.5791 -19.5687 -19.5687 -19.5682 -19.5682 -5.7053 -5.7053 -1.9659 -1.9659 -1.9014 -1.9014 -1.3773 -1.3773 -1.2579 -1.2579 -1.1914 -1.1914 3.3487 3.3487 5.0676 5.0676 6.2356 6.2356 9.3561 9.3561 9.6541 9.6541 12.7080 12.7080 13.1780 13.1780 k = 0.2604-0.1504 0.2126 ( 6610 PWs) bands (ev): -22.9952 -22.9952 -22.9949 -22.9949 -19.5791 -19.5791 -19.5687 -19.5687 -19.5682 -19.5682 -5.6922 -5.6922 -1.9642 -1.9642 -1.8951 -1.8951 -1.3702 -1.3702 -1.2574 -1.2574 -1.1856 -1.1856 3.2674 3.2674 5.0122 5.0122 6.1731 6.1731 9.3851 9.3851 9.6071 9.6071 12.7628 12.7628 13.3079 13.3079 k = 0.2708-0.1564 0.2211 ( 6602 PWs) bands (ev): -22.9952 -22.9952 -22.9949 -22.9949 -19.5790 -19.5790 -19.5686 -19.5686 -19.5681 -19.5681 -5.6791 -5.6791 -1.9624 -1.9624 -1.8887 -1.8887 -1.3632 -1.3632 -1.2567 -1.2567 -1.1795 -1.1795 3.1873 3.1873 4.9582 4.9582 6.1125 6.1125 9.3986 9.3986 9.5692 9.5692 12.8147 12.8147 13.4366 13.4366 k = 0.2812-0.1624 0.2296 ( 6602 PWs) bands (ev): -22.9952 -22.9952 -22.9948 -22.9948 -19.5790 -19.5790 -19.5686 -19.5686 -19.5681 -19.5681 -5.6660 -5.6660 -1.9607 -1.9607 -1.8823 -1.8823 -1.3563 -1.3563 -1.2559 -1.2559 -1.1729 -1.1729 3.1088 3.1088 4.9058 4.9058 6.0538 6.0538 9.3935 9.3935 9.5438 9.5438 12.8674 12.8674 13.5609 13.5609 k = 0.2917-0.1684 0.2381 ( 6590 PWs) bands (ev): -22.9952 -22.9952 -22.9948 -22.9948 -19.5789 -19.5789 -19.5686 -19.5686 -19.5681 -19.5681 -5.6532 -5.6532 -1.9590 -1.9590 -1.8759 -1.8759 -1.3497 -1.3497 -1.2549 -1.2549 -1.1658 -1.1658 3.0319 3.0319 4.8549 4.8549 5.9970 5.9970 9.3717 9.3717 9.5297 9.5297 12.9237 12.9237 13.6794 13.6794 k = 0.3021-0.1744 0.2467 ( 6598 PWs) bands (ev): -22.9952 -22.9952 -22.9948 -22.9948 -19.5789 -19.5789 -19.5686 -19.5686 -19.5680 -19.5680 -5.6405 -5.6405 -1.9573 -1.9573 -1.8696 -1.8696 -1.3434 -1.3434 -1.2537 -1.2537 -1.1583 -1.1583 2.9568 2.9568 4.8059 4.8059 5.9425 5.9425 9.3403 9.3403 9.5202 9.5202 12.9853 12.9853 13.7988 13.7988 k = 0.3125-0.1804 0.2552 ( 6598 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9947 -19.5789 -19.5789 -19.5685 -19.5685 -19.5680 -19.5680 -5.6281 -5.6281 -1.9557 -1.9557 -1.8633 -1.8633 -1.3375 -1.3375 -1.2524 -1.2524 -1.1503 -1.1503 2.8839 2.8839 4.7587 4.7587 5.8902 5.8902 9.3054 9.3054 9.5103 9.5103 13.0527 13.0527 13.9223 13.9223 k = 0.3229-0.1864 0.2637 ( 6614 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9947 -19.5788 -19.5788 -19.5685 -19.5685 -19.5679 -19.5679 -5.6160 -5.6160 -1.9541 -1.9541 -1.8572 -1.8572 -1.3320 -1.3320 -1.2509 -1.2509 -1.1419 -1.1419 2.8132 2.8132 4.7134 4.7134 5.8402 5.8402 9.2700 9.2700 9.4976 9.4976 13.1261 13.1261 14.0499 14.0499 k = 0.3333-0.1925 0.2722 ( 6610 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9947 -19.5788 -19.5788 -19.5685 -19.5685 -19.5679 -19.5679 -5.6043 -5.6043 -1.9526 -1.9526 -1.8512 -1.8512 -1.3269 -1.3269 -1.2491 -1.2491 -1.1331 -1.1331 2.7449 2.7449 4.6703 4.6703 5.7926 5.7926 9.2357 9.2357 9.4817 9.4817 13.2049 13.2049 14.1811 14.1811 k = 0.3438-0.1985 0.2807 ( 6622 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9947 -19.5787 -19.5787 -19.5685 -19.5685 -19.5678 -19.5678 -5.5930 -5.5930 -1.9511 -1.9511 -1.8454 -1.8454 -1.3223 -1.3223 -1.2473 -1.2473 -1.1240 -1.1240 2.6793 2.6793 4.6292 4.6292 5.7476 5.7476 9.2031 9.2031 9.4628 9.4628 13.2885 13.2885 14.3153 14.3153 k = 0.3542-0.2045 0.2892 ( 6622 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9947 -19.5787 -19.5787 -19.5684 -19.5684 -19.5678 -19.5678 -5.5821 -5.5821 -1.9497 -1.9497 -1.8397 -1.8397 -1.3183 -1.3183 -1.2453 -1.2453 -1.1146 -1.1146 2.6166 2.6166 4.5905 4.5905 5.7051 5.7051 9.1726 9.1726 9.4415 9.4415 13.3759 13.3759 14.4518 14.4518 k = 0.3646-0.2105 0.2977 ( 6614 PWs) bands (ev): -22.9951 -22.9951 -22.9946 -22.9946 -19.5787 -19.5787 -19.5684 -19.5684 -19.5677 -19.5677 -5.5718 -5.5718 -1.9484 -1.9484 -1.8344 -1.8344 -1.3147 -1.3147 -1.2432 -1.2432 -1.1050 -1.1050 2.5569 2.5569 4.5540 4.5540 5.6653 5.6653 9.1444 9.1444 9.4183 9.4183 13.4660 13.4660 14.5899 14.5899 k = 0.3750-0.2165 0.3062 ( 6606 PWs) bands (ev): -22.9951 -22.9951 -22.9946 -22.9946 -19.5786 -19.5786 -19.5684 -19.5684 -19.5677 -19.5677 -5.5621 -5.5621 -1.9471 -1.9471 -1.8293 -1.8293 -1.3115 -1.3115 -1.2410 -1.2410 -1.0953 -1.0953 2.5005 2.5005 4.5199 4.5199 5.6282 5.6282 9.1186 9.1186 9.3940 9.3940 13.5577 13.5577 14.7290 14.7290 k = 0.3854-0.2225 0.3147 ( 6618 PWs) bands (ev): -22.9951 -22.9951 -22.9946 -22.9946 -19.5786 -19.5786 -19.5684 -19.5684 -19.5677 -19.5677 -5.5530 -5.5530 -1.9460 -1.9460 -1.8245 -1.8245 -1.3088 -1.3088 -1.2388 -1.2388 -1.0857 -1.0857 2.4476 2.4476 4.4883 4.4883 5.5938 5.5938 9.0952 9.0952 9.3691 9.3691 13.6499 13.6499 14.8678 14.8678 k = 0.3958-0.2285 0.3232 ( 6634 PWs) bands (ev): -22.9951 -22.9951 -22.9946 -22.9946 -19.5786 -19.5786 -19.5684 -19.5684 -19.5676 -19.5676 -5.5445 -5.5445 -1.9449 -1.9449 -1.8200 -1.8200 -1.3064 -1.3064 -1.2367 -1.2367 -1.0762 -1.0762 2.3984 2.3984 4.4592 4.4592 5.5623 5.5623 9.0743 9.0743 9.3443 9.3443 13.7413 13.7413 15.0034 15.0034 k = 0.4062-0.2345 0.3317 ( 6634 PWs) bands (ev): -22.9950 -22.9950 -22.9946 -22.9946 -19.5785 -19.5785 -19.5683 -19.5683 -19.5676 -19.5676 -5.5367 -5.5367 -1.9439 -1.9439 -1.8159 -1.8159 -1.3044 -1.3044 -1.2346 -1.2346 -1.0671 -1.0671 2.3530 2.3530 4.4327 4.4327 5.5336 5.5336 9.0558 9.0558 9.3201 9.3201 13.8307 13.8307 15.1297 15.1297 k = 0.4167-0.2406 0.3402 ( 6626 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5785 -19.5785 -19.5683 -19.5683 -19.5676 -19.5676 -5.5296 -5.5296 -1.9430 -1.9430 -1.8122 -1.8122 -1.3028 -1.3028 -1.2327 -1.2327 -1.0584 -1.0584 2.3118 2.3118 4.4088 4.4088 5.5079 5.5079 9.0396 9.0396 9.2970 9.2970 13.9166 13.9166 15.2454 15.2454 k = 0.4271-0.2466 0.3487 ( 6634 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5785 -19.5785 -19.5683 -19.5683 -19.5676 -19.5676 -5.5233 -5.5233 -1.9422 -1.9422 -1.8089 -1.8089 -1.3014 -1.3014 -1.2309 -1.2309 -1.0503 -1.0503 2.2749 2.2749 4.3876 4.3876 5.4851 5.4851 9.0258 9.0258 9.2753 9.2753 13.9977 13.9977 15.3527 15.3527 k = 0.4375-0.2526 0.3572 ( 6626 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5785 -19.5785 -19.5683 -19.5683 -19.5675 -19.5675 -5.5178 -5.5178 -1.9415 -1.9415 -1.8060 -1.8060 -1.3002 -1.3002 -1.2293 -1.2293 -1.0430 -1.0430 2.2425 2.2425 4.3692 4.3692 5.4652 5.4652 9.0142 9.0142 9.2557 9.2557 14.0724 14.0724 15.4513 15.4513 k = 0.4479-0.2586 0.3657 ( 6622 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5785 -19.5785 -19.5683 -19.5683 -19.5675 -19.5675 -5.5131 -5.5131 -1.9409 -1.9409 -1.8035 -1.8035 -1.2992 -1.2992 -1.2279 -1.2279 -1.0365 -1.0365 2.2147 2.2147 4.3535 4.3535 5.4484 5.4484 9.0047 9.0047 9.2383 9.2383 14.1393 14.1393 15.5396 15.5396 k = 0.4583-0.2646 0.3742 ( 6622 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5092 -5.5092 -1.9404 -1.9404 -1.8014 -1.8014 -1.2985 -1.2985 -1.2267 -1.2267 -1.0311 -1.0311 2.1918 2.1918 4.3407 4.3407 5.4346 5.4346 8.9971 8.9971 9.2236 9.2236 14.1967 14.1967 15.6158 15.6158 k = 0.4688-0.2706 0.3827 ( 6622 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5061 -5.5061 -1.9401 -1.9401 -1.7998 -1.7998 -1.2979 -1.2979 -1.2257 -1.2257 -1.0267 -1.0267 2.1738 2.1738 4.3306 4.3306 5.4238 5.4238 8.9914 8.9914 9.2118 9.2118 14.2433 14.2433 15.6780 15.6780 k = 0.4792-0.2766 0.3912 ( 6622 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5039 -5.5039 -1.9398 -1.9398 -1.7986 -1.7986 -1.2975 -1.2975 -1.2251 -1.2251 -1.0235 -1.0235 2.1609 2.1609 4.3234 4.3234 5.4161 5.4161 8.9875 8.9875 9.2031 9.2031 14.2776 14.2776 15.7241 15.7241 k = 0.4896-0.2827 0.3997 ( 6634 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5026 -5.5026 -1.9396 -1.9396 -1.7979 -1.7979 -1.2973 -1.2973 -1.2247 -1.2247 -1.0216 -1.0216 2.1531 2.1531 4.3191 4.3191 5.4115 5.4115 8.9852 8.9852 9.1979 9.1979 14.2987 14.2987 15.7525 15.7525 k = 0.5000-0.2887 0.4082 ( 6638 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5022 -5.5022 -1.9396 -1.9396 -1.7977 -1.7977 -1.2972 -1.2972 -1.2245 -1.2245 -1.0209 -1.0209 2.1505 2.1505 4.3177 4.3177 5.4099 5.4099 8.9844 8.9844 9.1961 9.1961 14.3058 14.3058 15.7621 15.7621 k = 0.5000-0.2887 0.4082 ( 6638 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5022 -5.5022 -1.9396 -1.9396 -1.7977 -1.7977 -1.2972 -1.2972 -1.2245 -1.2245 -1.0209 -1.0209 2.1505 2.1505 4.3177 4.3177 5.4099 5.4099 8.9844 8.9844 9.1961 9.1961 14.3058 14.3058 15.7621 15.7621 k = 0.5000-0.2766 0.4168 ( 6638 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5023 -5.5021 -1.9408 -1.9383 -1.8033 -1.7922 -1.2998 -1.2945 -1.2274 -1.2218 -1.0237 -1.0178 2.1318 2.1704 4.2817 4.3509 5.4043 5.4110 8.9853 8.9932 9.1759 9.2266 14.2736 14.3269 15.7212 15.7604 k = 0.5000-0.2646 0.4253 ( 6634 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5682 -19.5675 -19.5675 -5.5024 -5.5020 -1.9418 -1.9370 -1.8091 -1.7867 -1.3023 -1.2917 -1.2303 -1.2193 -1.0261 -1.0145 2.1141 2.1916 4.2431 4.3812 5.3942 5.4073 8.9951 9.0122 9.1668 9.2668 14.2311 14.3357 15.6411 15.7216 k = 0.5000-0.2526 0.4338 ( 6630 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9944 -19.5784 -19.5784 -19.5683 -19.5682 -19.5675 -19.5675 -5.5025 -5.5018 -1.9428 -1.9356 -1.8148 -1.7814 -1.3046 -1.2887 -1.2334 -1.2170 -1.0283 -1.0109 2.0976 2.2139 4.2019 4.4087 5.3799 5.3990 9.0127 9.0413 9.1699 9.3160 14.1790 14.3307 15.5296 15.6555 k = 0.5000-0.2406 0.4423 ( 6622 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9944 -19.5784 -19.5784 -19.5683 -19.5682 -19.5675 -19.5675 -5.5026 -5.5017 -1.9437 -1.9341 -1.8206 -1.7762 -1.3068 -1.2857 -1.2365 -1.2148 -1.0302 -1.0071 2.0822 2.2375 4.1583 4.4334 5.3619 5.3863 9.0363 9.0806 9.1865 9.3740 14.1179 14.3102 15.3948 15.5673 k = 0.5000-0.2285 0.4508 ( 6620 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9944 -19.5784 -19.5784 -19.5684 -19.5682 -19.5675 -19.5675 -5.5028 -5.5016 -1.9444 -1.9326 -1.8264 -1.7712 -1.3089 -1.2826 -1.2397 -1.2128 -1.0318 -1.0031 2.0679 2.2623 4.1126 4.4555 5.3405 5.3695 9.0644 9.1298 9.2178 9.4402 14.0481 14.2723 15.2430 15.4569 k = 0.5000-0.2165 0.4593 ( 6624 PWs) bands (ev): -22.9950 -22.9950 -22.9946 -22.9944 -19.5784 -19.5784 -19.5684 -19.5682 -19.5675 -19.5675 -5.5029 -5.5015 -1.9450 -1.9312 -1.8322 -1.7663 -1.3108 -1.2795 -1.2429 -1.2111 -1.0331 -0.9989 2.0545 2.2884 4.0649 4.4750 5.3163 5.3488 9.0962 9.1884 9.2637 9.5142 13.9700 14.2156 15.0794 15.3255 k = 0.5000-0.2045 0.4678 ( 6608 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5784 -19.5684 -19.5681 -19.5675 -19.5675 -5.5030 -5.5014 -1.9455 -1.9297 -1.8379 -1.7617 -1.3126 -1.2763 -1.2461 -1.2095 -1.0341 -0.9946 2.0422 2.3157 4.0154 4.4922 5.2899 5.3249 9.1319 9.2562 9.3233 9.5955 13.8839 14.1393 14.9080 15.1781 k = 0.5000-0.1925 0.4763 ( 6610 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5681 -19.5676 -19.5675 -5.5031 -5.5013 -1.9458 -1.9282 -1.8436 -1.7572 -1.3143 -1.2731 -1.2493 -1.2081 -1.0349 -0.9902 2.0308 2.3443 3.9645 4.5072 5.2617 5.2980 9.1722 9.3326 9.3950 9.6836 13.7901 14.0438 14.7317 15.0201 k = 0.5000-0.1804 0.4848 ( 6614 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5681 -19.5676 -19.5675 -5.5032 -5.5013 -1.9459 -1.9267 -1.8492 -1.7530 -1.3158 -1.2699 -1.2523 -1.2069 -1.0355 -0.9858 2.0203 2.3741 3.9124 4.5204 5.2324 5.2689 9.2173 9.4172 9.4773 9.7782 13.6889 13.9306 14.5530 14.8554 k = 0.5000-0.1684 0.4933 ( 6618 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5681 -19.5676 -19.5675 -5.5033 -5.5012 -1.9459 -1.9253 -1.8547 -1.7490 -1.3173 -1.2667 -1.2553 -1.2059 -1.0359 -0.9813 2.0107 2.4051 3.8594 4.5320 5.2025 5.2379 9.2673 9.5096 9.5692 9.8786 13.5807 13.8017 14.3740 14.6867 k = 0.5000-0.1564 0.5018 ( 6618 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5681 -19.5676 -19.5675 -5.5034 -5.5011 -1.9457 -1.9239 -1.8601 -1.7452 -1.3187 -1.2636 -1.2581 -1.2051 -1.0361 -0.9769 2.0020 2.4373 3.8056 4.5424 5.1725 5.2055 9.3220 9.6092 9.6695 9.9844 13.4655 13.6600 14.1966 14.5157 k = 0.5000-0.1443 0.5103 ( 6606 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5680 -19.5676 -19.5675 -5.5035 -5.5010 -1.9454 -1.9225 -1.8654 -1.7417 -1.3199 -1.2608 -1.2605 -1.2044 -1.0362 -0.9726 1.9940 2.4705 3.7515 4.5517 5.1429 5.1724 9.3807 9.7157 9.7776 10.0950 13.3437 13.5080 14.0227 14.3438 k = 0.5000-0.1323 0.5188 ( 6622 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5784 -19.5783 -19.5684 -19.5680 -19.5677 -19.5675 -5.5036 -5.5010 -1.9448 -1.9213 -1.8705 -1.7384 -1.3211 -1.2632 -1.2575 -1.2039 -1.0361 -0.9685 1.9868 2.5048 3.6972 4.5602 5.1141 5.1390 9.4428 9.8286 9.8927 10.2096 13.2151 13.3481 13.8541 14.1720 k = 0.5000-0.1203 0.5273 ( 6630 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5784 -19.5783 -19.5684 -19.5680 -19.5677 -19.5676 -5.5037 -5.5009 -1.9441 -1.9201 -1.8755 -1.7354 -1.3223 -1.2655 -1.2546 -1.2035 -1.0359 -0.9645 1.9804 2.5401 3.6431 4.5683 5.0866 5.1057 9.5073 9.9475 10.0143 10.3277 13.0799 13.1825 13.6928 14.0014 k = 0.5000-0.1083 0.5358 ( 6626 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5784 -19.5782 -19.5684 -19.5680 -19.5677 -19.5676 -5.5037 -5.5008 -1.9433 -1.9190 -1.8803 -1.7326 -1.3233 -1.2676 -1.2519 -1.2033 -1.0357 -0.9608 1.9747 2.5760 3.5895 4.5760 5.0606 5.0730 9.5731 10.0719 10.1418 10.4483 12.9381 13.0130 13.5405 13.8330 k = 0.5000-0.0962 0.5443 ( 6642 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5783 -19.5782 -19.5684 -19.5680 -19.5677 -19.5676 -5.5038 -5.5008 -1.9423 -1.9180 -1.8848 -1.7302 -1.3243 -1.2694 -1.2494 -1.2032 -1.0354 -0.9573 1.9697 2.6126 3.5369 4.5836 5.0365 5.0414 9.6390 10.2013 10.2748 10.5704 12.7900 12.8410 13.3990 13.6679 k = 0.5000-0.0842 0.5528 ( 6630 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5783 -19.5782 -19.5685 -19.5680 -19.5677 -19.5676 -5.5039 -5.5008 -1.9411 -1.9171 -1.8891 -1.7280 -1.3251 -1.2710 -1.2470 -1.2031 -1.0351 -0.9542 1.9653 2.6493 3.4855 4.5912 5.0113 5.0146 9.7034 10.3355 10.4128 10.6925 12.6363 12.6680 13.2698 13.5076 k = 0.5000-0.0722 0.5613 ( 6642 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5039 -5.5007 -1.9398 -1.9163 -1.8931 -1.7261 -1.3259 -1.2724 -1.2449 -1.2032 -1.0348 -0.9514 1.9616 2.6858 3.4361 4.5987 4.9833 4.9952 9.7649 10.4736 10.5555 10.8130 12.4778 12.4952 13.1542 13.3540 k = 0.5000-0.0601 0.5698 ( 6642 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5040 -5.5007 -1.9385 -1.9156 -1.8968 -1.7244 -1.3266 -1.2735 -1.2430 -1.2033 -1.0345 -0.9489 1.9584 2.7213 3.3895 4.6061 4.9578 4.9784 9.8215 10.6150 10.7024 10.9293 12.3157 12.3237 13.0532 13.2095 k = 0.5000-0.0481 0.5784 ( 6646 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5040 -5.5007 -1.9371 -1.9150 -1.9001 -1.7231 -1.3272 -1.2745 -1.2414 -1.2034 -1.0342 -0.9469 1.9559 2.7550 3.3466 4.6132 4.9355 4.9644 9.8715 10.7586 10.8531 11.0379 12.1513 12.1553 12.9681 13.0778 k = 0.5000-0.0361 0.5869 ( 6642 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5040 -5.5006 -1.9358 -1.9146 -1.9029 -1.7221 -1.3276 -1.2752 -1.2401 -1.2035 -1.0340 -0.9453 1.9539 2.7852 3.3092 4.6195 4.9170 4.9534 9.9130 10.9021 11.0073 11.1339 11.9856 11.9923 12.9000 12.9636 k = 0.5000-0.0241 0.5954 ( 6636 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5041 -5.5006 -1.9347 -1.9142 -1.9051 -1.7213 -1.3280 -1.2757 -1.2391 -1.2036 -1.0338 -0.9441 1.9526 2.8099 3.2792 4.6246 4.9031 4.9455 9.9441 11.0404 11.1645 11.2107 11.8199 11.8402 12.8503 12.8735 k = 0.5000-0.0120 0.6039 ( 6636 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5041 -5.5006 -1.9340 -1.9140 -1.9065 -1.7209 -1.3282 -1.2760 -1.2386 -1.2037 -1.0337 -0.9434 1.9517 2.8265 3.2596 4.6279 4.8943 4.9407 9.9634 11.1593 11.2602 11.3236 11.6554 11.7143 12.8148 12.8199 k = 0.5000-0.0000 0.6124 ( 6652 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5041 -5.5006 -1.9337 -1.9140 -1.9070 -1.7207 -1.3282 -1.2761 -1.2384 -1.2037 -1.0336 -0.9432 1.9515 2.8323 3.2526 4.6291 4.8913 4.9391 9.9700 11.2151 11.2757 11.4605 11.5167 11.6579 12.7944 12.8097 k = 0.5000-0.0000 0.6124 ( 6652 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5041 -5.5006 -1.9337 -1.9140 -1.9070 -1.7207 -1.3282 -1.2761 -1.2384 -1.2037 -1.0336 -0.9432 1.9515 2.8323 3.2526 4.6291 4.8913 4.9391 9.9700 11.2151 11.2757 11.4605 11.5167 11.6579 12.7944 12.8097 k = 0.4926 0.0127 0.6124 ( 6644 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5042 -5.5007 -1.9339 -1.9141 -1.9066 -1.7208 -1.3282 -1.2763 -1.2383 -1.2037 -1.0338 -0.9434 1.9518 2.8297 3.2558 4.6306 4.8802 4.9541 9.9647 11.1810 11.2389 11.4027 11.6056 11.6909 12.8040 12.8225 k = 0.4853 0.0255 0.6124 ( 6642 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5045 -5.5010 -1.9345 -1.9145 -1.9056 -1.7212 -1.3282 -1.2767 -1.2382 -1.2037 -1.0342 -0.9440 1.9528 2.8223 3.2642 4.6345 4.8622 4.9844 9.9480 11.0718 11.1554 11.3879 11.7114 11.7784 12.8308 12.8577 k = 0.4779 0.0382 0.6124 ( 6642 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5049 -5.5014 -1.9355 -1.9148 -1.9043 -1.7217 -1.3281 -1.2775 -1.2380 -1.2037 -1.0348 -0.9449 1.9542 2.8114 3.2761 4.6396 4.8480 5.0205 9.9188 10.9186 11.0745 11.3884 11.8164 11.8946 12.8707 12.9116 k = 0.4706 0.0509 0.6124 ( 6652 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5679 -19.5676 -5.5054 -5.5020 -1.9367 -1.9150 -1.9028 -1.7224 -1.3279 -1.2786 -1.2377 -1.2037 -1.0357 -0.9461 1.9559 2.7981 3.2899 4.6437 4.8413 5.0600 9.8766 10.7551 10.9984 11.3884 11.9258 12.0215 12.9208 12.9809 k = 0.4632 0.0637 0.6124 ( 6648 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5679 -19.5676 -5.5061 -5.5027 -1.9381 -1.9151 -1.9012 -1.7233 -1.3278 -1.2799 -1.2372 -1.2036 -1.0366 -0.9474 1.9577 2.7835 3.3043 4.6444 4.8451 5.1019 9.8222 10.5907 10.9306 11.3860 12.0396 12.1529 12.9787 13.0622 k = 0.4559 0.0764 0.6124 ( 6651 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5679 -19.5676 -5.5067 -5.5034 -1.9397 -1.9150 -1.8995 -1.7242 -1.3276 -1.2815 -1.2367 -1.2036 -1.0377 -0.9488 1.9596 2.7685 3.3183 4.6404 4.8601 5.1453 9.7572 10.4291 10.8732 11.3812 12.1571 12.2868 13.0428 13.1525 k = 0.4485 0.0891 0.6124 ( 6639 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5075 -5.5042 -1.9412 -1.9149 -1.8979 -1.7253 -1.3273 -1.2832 -1.2360 -1.2035 -1.0388 -0.9503 1.9615 2.7536 3.3311 4.6324 4.8853 5.1893 9.6847 10.2725 10.8262 11.3749 12.2774 12.4218 13.1115 13.2495 k = 0.4412 0.1019 0.6124 ( 6635 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5675 -5.5082 -5.5050 -1.9428 -1.9148 -1.8963 -1.7263 -1.3270 -1.2850 -1.2353 -1.2035 -1.0399 -0.9518 1.9633 2.7393 3.3425 4.6219 4.9183 5.2329 9.6082 10.1225 10.7887 11.3676 12.3997 12.5567 13.1833 13.3511 k = 0.4338 0.1146 0.6124 ( 6634 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5784 -19.5782 -19.5685 -19.5680 -19.5678 -19.5675 -5.5089 -5.5057 -1.9443 -1.9147 -1.8947 -1.7274 -1.3267 -1.2869 -1.2345 -1.2035 -1.0410 -0.9533 1.9649 2.7260 3.3522 4.6104 4.9564 5.2752 9.5314 9.9806 10.7591 11.3599 12.5233 12.6900 13.2567 13.4558 k = 0.4265 0.1274 0.6124 ( 6628 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5096 -5.5065 -1.9456 -1.9145 -1.8932 -1.7284 -1.3263 -1.2887 -1.2338 -1.2034 -1.0421 -0.9546 1.9664 2.7139 3.3603 4.5989 4.9973 5.3152 9.4579 9.8482 10.7360 11.3523 12.6474 12.8200 13.3305 13.5622 k = 0.4191 0.1401 0.6124 ( 6620 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5103 -5.5071 -1.9468 -1.9144 -1.8919 -1.7294 -1.3260 -1.2904 -1.2331 -1.2034 -1.0431 -0.9559 1.9677 2.7031 3.3669 4.5882 5.0389 5.3518 9.3909 9.7265 10.7179 11.3451 12.7709 12.9440 13.4031 13.6693 k = 0.4118 0.1528 0.6124 ( 6624 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5108 -5.5078 -1.9479 -1.9142 -1.8907 -1.7303 -1.3256 -1.2920 -1.2324 -1.2034 -1.0440 -0.9570 1.9687 2.6939 3.3720 4.5786 5.0789 5.3841 9.3331 9.6170 10.7041 11.3387 12.8924 13.0587 13.4731 13.7769 k = 0.4044 0.1656 0.6124 ( 6623 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5113 -5.5083 -1.9488 -1.9141 -1.8897 -1.7310 -1.3253 -1.2934 -1.2318 -1.2034 -1.0448 -0.9579 1.9696 2.6862 3.3760 4.5705 5.1154 5.4114 9.2867 9.5211 10.6936 11.3331 13.0094 13.1596 13.5386 13.8850 k = 0.3971 0.1783 0.6124 ( 6616 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5117 -5.5087 -1.9495 -1.9140 -1.8889 -1.7317 -1.3250 -1.2946 -1.2314 -1.2034 -1.0454 -0.9587 1.9703 2.6801 3.3788 4.5641 5.1464 5.4330 9.2531 9.4405 10.6858 11.3287 13.1182 13.2420 13.5969 13.9932 k = 0.3897 0.1910 0.6124 ( 6617 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5120 -5.5090 -1.9501 -1.9139 -1.8884 -1.7321 -1.3248 -1.2954 -1.2310 -1.2034 -1.0459 -0.9592 1.9708 2.6758 3.3808 4.5594 5.1702 5.4485 9.2327 9.3773 10.6806 11.3254 13.2127 13.3011 13.6441 14.0894 k = 0.3824 0.2038 0.6124 ( 6611 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9504 -1.9139 -1.8880 -1.7324 -1.3246 -1.2959 -1.2308 -1.2034 -1.0461 -0.9595 1.9711 2.6732 3.3819 4.5565 5.1851 5.4579 9.2241 9.3350 10.6775 11.3234 13.2830 13.3331 13.6753 14.0966 k = 0.3750 0.2165 0.6124 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9505 -1.9139 -1.8879 -1.7325 -1.3246 -1.2961 -1.2307 -1.2034 -1.0462 -0.9596 1.9712 2.6723 3.3823 4.5556 5.1902 5.4610 9.2225 9.3196 10.6765 11.3227 13.3129 13.3397 13.6863 14.0801 k = 0.3750 0.2165 0.6124 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9505 -1.9139 -1.8879 -1.7325 -1.3246 -1.2961 -1.2307 -1.2034 -1.0462 -0.9596 1.9712 2.6723 3.3823 4.5556 5.1902 5.4610 9.2225 9.3196 10.6765 11.3227 13.3129 13.3397 13.6863 14.0801 k = 0.3675 0.2122 0.6001 ( 6601 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5681 -19.5678 -19.5674 -5.5143 -5.5113 -1.9507 -1.9139 -1.8910 -1.7316 -1.3255 -1.2997 -1.2282 -1.2034 -1.0485 -0.9587 1.9716 2.7138 3.3311 4.5510 5.2132 5.4874 9.2354 9.3478 10.8027 11.5038 13.2022 13.3294 13.5904 13.9569 k = 0.3600 0.2078 0.5879 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5681 -19.5678 -19.5674 -5.5168 -5.5137 -1.9510 -1.9147 -1.8932 -1.7311 -1.3264 -1.3033 -1.2259 -1.2036 -1.0513 -0.9586 1.9739 2.7545 3.2864 4.5479 5.2407 5.5166 9.2476 9.3762 10.9180 11.6774 13.0929 13.3326 13.5039 13.8352 k = 0.3525 0.2035 0.5756 ( 6617 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5784 -19.5782 -19.5687 -19.5681 -19.5678 -19.5674 -5.5196 -5.5165 -1.9512 -1.9166 -1.8945 -1.7311 -1.3273 -1.3069 -1.2239 -1.2038 -1.0546 -0.9595 1.9785 2.7929 3.2499 4.5472 5.2720 5.5483 9.2588 9.4044 11.0204 11.8375 12.9868 13.3460 13.4282 13.7154 k = 0.3450 0.1992 0.5634 ( 6609 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9945 -19.5784 -19.5782 -19.5687 -19.5682 -19.5678 -19.5674 -5.5229 -5.5197 -1.9514 -1.9192 -1.8950 -1.7316 -1.3282 -1.3105 -1.2221 -1.2041 -1.0585 -0.9612 1.9856 2.8268 3.2244 4.5493 5.3065 5.5823 9.2685 9.4323 11.1083 11.9758 12.8860 13.3602 13.3641 13.5979 k = 0.3375 0.1949 0.5511 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9945 -19.5784 -19.5782 -19.5687 -19.5682 -19.5678 -19.5674 -5.5265 -5.5233 -1.9516 -1.9223 -1.8949 -1.7326 -1.3291 -1.3140 -1.2206 -1.2045 -1.0630 -0.9640 1.9954 2.8535 3.2128 4.5549 5.3438 5.6186 9.2764 9.4593 11.1816 12.0820 12.7924 13.3102 13.3567 13.4843 k = 0.3300 0.1905 0.5389 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9945 -19.5784 -19.5783 -19.5688 -19.5682 -19.5677 -19.5674 -5.5305 -5.5274 -1.9518 -1.9257 -1.8946 -1.7341 -1.3300 -1.3174 -1.2194 -1.2049 -1.0681 -0.9678 2.0081 2.8709 3.2178 4.5642 5.3835 5.6569 9.2822 9.4853 11.2408 12.1470 12.7076 13.2604 13.3127 13.3807 k = 0.3225 0.1862 0.5266 ( 6609 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5688 -19.5683 -19.5677 -19.5674 -5.5350 -5.5319 -1.9521 -1.9293 -1.8942 -1.7362 -1.3310 -1.3208 -1.2185 -1.2055 -1.0738 -0.9727 2.0239 2.8789 3.2394 4.5774 5.4252 5.6971 9.2855 9.5097 11.2878 12.1678 12.6319 13.2053 13.2232 13.2914 k = 0.3150 0.1819 0.5144 ( 6615 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5683 -19.5677 -19.5674 -5.5400 -5.5369 -1.9523 -1.9329 -1.8939 -1.7387 -1.3320 -1.3241 -1.2179 -1.2061 -1.0802 -0.9787 2.0432 2.8801 3.2754 4.5947 5.4687 5.7391 9.2859 9.5321 11.3247 12.1507 12.5637 13.1158 13.1391 13.2012 k = 0.3075 0.1775 0.5021 ( 6607 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5684 -19.5677 -19.5674 -5.5455 -5.5425 -1.9526 -1.9365 -1.8936 -1.7418 -1.3330 -1.3275 -1.2175 -1.2067 -1.0871 -0.9857 2.0659 2.8782 3.3222 4.6161 5.5137 5.7826 9.2831 9.5519 11.3542 12.1074 12.4998 13.0050 13.0626 13.1064 k = 0.3000 0.1732 0.4899 ( 6619 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5785 -19.5783 -19.5689 -19.5684 -19.5677 -19.5674 -5.5514 -5.5485 -1.9529 -1.9400 -1.8936 -1.7455 -1.3341 -1.3307 -1.2175 -1.2075 -1.0946 -0.9937 2.0925 2.8763 3.3768 4.6415 5.5601 5.8276 9.2769 9.5686 11.3785 12.0492 12.4384 12.8943 12.9792 13.0098 k = 0.2925 0.1689 0.4777 ( 6615 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9946 -19.5785 -19.5784 -19.5689 -19.5685 -19.5677 -19.5674 -5.5579 -5.5550 -1.9532 -1.9434 -1.8937 -1.7497 -1.3353 -1.3340 -1.2177 -1.2083 -1.1027 -1.0027 2.1228 2.8765 3.4371 4.6709 5.6077 5.8738 9.2672 9.5816 11.3996 11.9838 12.3789 12.7846 12.8923 12.9137 k = 0.2850 0.1645 0.4654 ( 6603 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9946 -19.5786 -19.5784 -19.5689 -19.5685 -19.5678 -19.5674 -5.5649 -5.5621 -1.9535 -1.9468 -1.8940 -1.7545 -1.3373 -1.3365 -1.2182 -1.2092 -1.1111 -1.0125 2.1572 2.8800 3.5019 4.7040 5.6564 5.9212 9.2536 9.5903 11.4193 11.9159 12.3219 12.6769 12.8042 12.8194 k = 0.2775 0.1602 0.4532 ( 6607 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5786 -19.5784 -19.5689 -19.5685 -19.5678 -19.5674 -5.5724 -5.5697 -1.9539 -1.9500 -1.8945 -1.7598 -1.3406 -1.3379 -1.2190 -1.2102 -1.1199 -1.0231 2.1957 2.8878 3.5703 4.7408 5.7060 5.9696 9.2364 9.5942 11.4385 11.8480 12.2684 12.5717 12.7164 12.7277 k = 0.2700 0.1559 0.4409 ( 6613 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5786 -19.5785 -19.5689 -19.5686 -19.5678 -19.5674 -5.5803 -5.5778 -1.9542 -1.9532 -1.8954 -1.7656 -1.3439 -1.3394 -1.2199 -1.2112 -1.1289 -1.0344 2.2383 2.9002 3.6417 4.7811 5.7564 6.0190 9.2154 9.5928 11.4580 11.7814 12.2194 12.4697 12.6299 12.6388 k = 0.2625 0.1516 0.4287 ( 6595 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5786 -19.5785 -19.5689 -19.5686 -19.5678 -19.5674 -5.5888 -5.5864 -1.9562 -1.9547 -1.8964 -1.7719 -1.3473 -1.3411 -1.2211 -1.2123 -1.1381 -1.0463 2.2850 2.9175 3.7157 4.8245 5.8076 6.0691 9.1908 9.5856 11.4779 11.7168 12.1760 12.3719 12.5454 12.5530 k = 0.2550 0.1472 0.4164 ( 6595 PWs) bands (ev): -22.9952 -22.9950 -22.9948 -22.9947 -19.5787 -19.5785 -19.5690 -19.5687 -19.5678 -19.5674 -5.5978 -5.5955 -1.9591 -1.9551 -1.8977 -1.7787 -1.3507 -1.3429 -1.2224 -1.2135 -1.1473 -1.0586 2.3359 2.9399 3.7920 4.8708 5.8595 6.1199 9.1628 9.5725 11.4976 11.6543 12.1390 12.2792 12.4634 12.4703 k = 0.2475 0.1429 0.4042 ( 6593 PWs) bands (ev): -22.9952 -22.9950 -22.9948 -22.9947 -19.5787 -19.5786 -19.5690 -19.5687 -19.5678 -19.5675 -5.6072 -5.6050 -1.9620 -1.9556 -1.8993 -1.7860 -1.3543 -1.3450 -1.2240 -1.2147 -1.1564 -1.0711 2.3910 2.9674 3.8703 4.9197 5.9121 6.1712 9.1316 9.5532 11.5161 11.5938 12.1087 12.1932 12.3844 12.3909 k = 0.2400 0.1386 0.3919 ( 6593 PWs) bands (ev): -22.9952 -22.9950 -22.9948 -22.9947 -19.5788 -19.5786 -19.5690 -19.5687 -19.5679 -19.5675 -5.6171 -5.6150 -1.9647 -1.9562 -1.9012 -1.7936 -1.3580 -1.3473 -1.2256 -1.2160 -1.1654 -1.0838 2.4502 2.9999 3.9504 4.9710 5.9653 6.2230 9.0975 9.5279 11.5309 11.5352 12.0852 12.1162 12.3089 12.3148 k = 0.2325 0.1342 0.3797 ( 6591 PWs) bands (ev): -22.9952 -22.9950 -22.9948 -22.9947 -19.5788 -19.5787 -19.5690 -19.5688 -19.5679 -19.5675 -5.6274 -5.6255 -1.9672 -1.9568 -1.9033 -1.8017 -1.3619 -1.3499 -1.2274 -1.2174 -1.1741 -1.0964 2.5134 3.0374 4.0321 5.0242 6.0192 6.2751 9.0608 9.4965 11.4784 11.5390 12.0510 12.0673 12.2380 12.2424 k = 0.2250 0.1299 0.3674 ( 6595 PWs) bands (ev): -22.9952 -22.9951 -22.9948 -22.9948 -19.5789 -19.5787 -19.5690 -19.5688 -19.5680 -19.5675 -5.6381 -5.6363 -1.9697 -1.9574 -1.9057 -1.8101 -1.3659 -1.3528 -1.2292 -1.2189 -1.1824 -1.1089 2.5805 3.0797 4.1152 5.0789 6.0737 6.3274 9.0217 9.4595 11.4234 11.5358 12.0011 12.0518 12.1740 12.1748 k = 0.2175 0.1256 0.3552 ( 6597 PWs) bands (ev): -22.9952 -22.9951 -22.9948 -22.9948 -19.5789 -19.5788 -19.5690 -19.5688 -19.5680 -19.5676 -5.6491 -5.6475 -1.9721 -1.9581 -1.9083 -1.8187 -1.3701 -1.3561 -1.2312 -1.2204 -1.1902 -1.1211 2.6515 3.1266 4.1996 5.1349 6.1290 6.3800 8.9805 9.4172 11.3702 11.5181 11.9683 12.0294 12.1113 12.1278 k = 0.2100 0.1212 0.3429 ( 6589 PWs) bands (ev): -22.9952 -22.9951 -22.9948 -22.9948 -19.5790 -19.5788 -19.5690 -19.5688 -19.5680 -19.5676 -5.6605 -5.6590 -1.9743 -1.9588 -1.9111 -1.8276 -1.3745 -1.3597 -1.2332 -1.2220 -1.1976 -1.1328 2.7261 3.1780 4.2851 5.1917 6.1850 6.4326 8.9376 9.3700 11.3189 11.4854 11.9475 11.9884 12.0587 12.1076 k = 0.2025 0.1169 0.3307 ( 6595 PWs) bands (ev): -22.9953 -22.9951 -22.9949 -22.9949 -19.5790 -19.5789 -19.5690 -19.5689 -19.5681 -19.5677 -5.6721 -5.6707 -1.9764 -1.9596 -1.9142 -1.8367 -1.3791 -1.3637 -1.2352 -1.2236 -1.2044 -1.1440 2.8044 3.2336 4.3715 5.2488 6.2419 6.4853 8.8930 9.3185 11.2698 11.4410 11.9228 11.9352 12.0281 12.1066 k = 0.1950 0.1126 0.3184 ( 6593 PWs) bands (ev): -22.9953 -22.9951 -22.9949 -22.9949 -19.5790 -19.5790 -19.5690 -19.5689 -19.5681 -19.5677 -5.6840 -5.6827 -1.9784 -1.9604 -1.9174 -1.8459 -1.3838 -1.3681 -1.2372 -1.2253 -1.2107 -1.1544 2.8859 3.2932 4.4586 5.3060 6.2997 6.5379 8.8471 9.2631 11.2231 11.3896 11.8789 11.8819 12.0264 12.1140 k = 0.1875 0.1083 0.3062 ( 6589 PWs) bands (ev): -22.9953 -22.9951 -22.9949 -22.9949 -19.5791 -19.5790 -19.5690 -19.5689 -19.5682 -19.5678 -5.6961 -5.6949 -1.9803 -1.9613 -1.9209 -1.8551 -1.3887 -1.3730 -1.2393 -1.2270 -1.2164 -1.1642 2.9707 3.3565 4.5463 5.3627 6.3585 6.5905 8.8000 9.2043 11.1791 11.3351 11.8231 11.8326 12.0408 12.1245 k = 0.1800 0.1039 0.2939 ( 6603 PWs) bands (ev): -22.9953 -22.9951 -22.9949 -22.9949 -19.5792 -19.5791 -19.5690 -19.5689 -19.5682 -19.5678 -5.7083 -5.7072 -1.9820 -1.9622 -1.9244 -1.8643 -1.3938 -1.3782 -1.2412 -1.2287 -1.2215 -1.1732 3.0585 3.4232 4.6343 5.4186 6.4184 6.6429 8.7518 9.1425 11.1379 11.2802 11.7690 11.7817 12.0606 12.1352 k = 0.1725 0.0996 0.2817 ( 6599 PWs) bands (ev): -22.9953 -22.9951 -22.9950 -22.9950 -19.5792 -19.5791 -19.5690 -19.5690 -19.5683 -19.5679 -5.7205 -5.7196 -1.9837 -1.9631 -1.9281 -1.8734 -1.3990 -1.3837 -1.2432 -1.2304 -1.2260 -1.1814 3.1491 3.4930 4.7225 5.4733 6.4793 6.6951 8.7027 9.0780 11.1000 11.2267 11.7168 11.7317 12.0801 12.1437 k = 0.1650 0.0953 0.2694 ( 6599 PWs) bands (ev): -22.9953 -22.9952 -22.9950 -22.9950 -19.5793 -19.5792 -19.5690 -19.5690 -19.5683 -19.5679 -5.7328 -5.7320 -1.9852 -1.9641 -1.9319 -1.8824 -1.4042 -1.3896 -1.2450 -1.2322 -1.2301 -1.1887 3.2422 3.5656 4.8108 5.5265 6.5414 6.7470 8.6528 9.0113 11.0654 11.1757 11.6669 11.6833 12.0960 12.1479 k = 0.1575 0.0909 0.2572 ( 6599 PWs) bands (ev): -22.9954 -22.9952 -22.9950 -22.9950 -19.5793 -19.5792 -19.5690 -19.5690 -19.5684 -19.5680 -5.7451 -5.7443 -1.9866 -1.9651 -1.9358 -1.8913 -1.4095 -1.3957 -1.2468 -1.2339 -1.2336 -1.1954 3.3375 3.6407 4.8989 5.5779 6.6044 6.7987 8.6020 8.9425 11.0345 11.1281 11.6191 11.6369 12.1057 12.1459 k = 0.1500 0.0866 0.2449 ( 6595 PWs) bands (ev): -22.9954 -22.9952 -22.9951 -22.9950 -19.5794 -19.5793 -19.5690 -19.5690 -19.5684 -19.5680 -5.7572 -5.7566 -1.9879 -1.9662 -1.9397 -1.8999 -1.4149 -1.4020 -1.2484 -1.2367 -1.2355 -1.2013 3.4347 3.7178 4.9867 5.6273 6.6683 6.8499 8.5506 8.8719 11.0074 11.0844 11.5734 11.5927 12.1071 12.1359 k = 0.1425 0.0823 0.2327 ( 6609 PWs) bands (ev): -22.9954 -22.9952 -22.9951 -22.9951 -19.5794 -19.5794 -19.5690 -19.5690 -19.5685 -19.5681 -5.7693 -5.7687 -1.9890 -1.9673 -1.9436 -1.9082 -1.4202 -1.4084 -1.2499 -1.2394 -1.2371 -1.2066 3.5336 3.7965 5.0740 5.6746 6.7329 6.9007 8.4983 8.7996 10.9844 11.0452 11.5300 11.5506 12.0984 12.1166 k = 0.1350 0.0779 0.2205 ( 6583 PWs) bands (ev): -22.9954 -22.9952 -22.9951 -22.9951 -19.5795 -19.5794 -19.5690 -19.5690 -19.5686 -19.5682 -5.7811 -5.7806 -1.9901 -1.9685 -1.9475 -1.9162 -1.4254 -1.4148 -1.2512 -1.2418 -1.2386 -1.2113 3.6337 3.8765 5.1608 5.7198 6.7979 6.9510 8.4453 8.7259 10.9656 11.0108 11.4886 11.5107 12.0788 12.0872 k = 0.1275 0.0736 0.2082 ( 6579 PWs) bands (ev): -22.9954 -22.9952 -22.9952 -22.9951 -19.5795 -19.5795 -19.5690 -19.5690 -19.5686 -19.5682 -5.7927 -5.7923 -1.9910 -1.9696 -1.9514 -1.9239 -1.4305 -1.4212 -1.2523 -1.2438 -1.2400 -1.2155 3.7346 3.9572 5.2470 5.7630 6.8630 7.0006 8.3914 8.6507 10.9512 10.9815 11.4494 11.4730 12.0477 12.0479 k = 0.1200 0.0693 0.1960 ( 6579 PWs) bands (ev): -22.9954 -22.9952 -22.9952 -22.9951 -19.5796 -19.5795 -19.5690 -19.5690 -19.5687 -19.5683 -5.8039 -5.8036 -1.9918 -1.9708 -1.9552 -1.9313 -1.4356 -1.4274 -1.2534 -1.2455 -1.2413 -1.2193 3.8358 4.0381 5.3324 5.8042 6.9277 7.0494 8.3367 8.5743 10.9411 10.9574 11.4122 11.4375 11.9987 12.0060 k = 0.1125 0.0650 0.1837 ( 6595 PWs) bands (ev): -22.9954 -22.9953 -22.9952 -22.9952 -19.5796 -19.5796 -19.5690 -19.5690 -19.5687 -19.5684 -5.8148 -5.8145 -1.9924 -1.9721 -1.9589 -1.9382 -1.4404 -1.4334 -1.2542 -1.2470 -1.2426 -1.2228 3.9367 4.1187 5.4169 5.8437 6.9916 7.0973 8.2811 8.4967 10.9354 10.9387 11.3771 11.4042 11.9415 11.9542 k = 0.1050 0.0606 0.1715 ( 6593 PWs) bands (ev): -22.9954 -22.9953 -22.9952 -22.9952 -19.5796 -19.5796 -19.5690 -19.5690 -19.5688 -19.5684 -5.8253 -5.8250 -1.9930 -1.9733 -1.9625 -1.9447 -1.4451 -1.4392 -1.2549 -1.2483 -1.2437 -1.2259 4.0368 4.1985 5.5005 5.8817 7.0541 7.1441 8.2246 8.4179 10.9255 10.9340 11.3441 11.3732 11.8779 11.8941 k = 0.0975 0.0563 0.1592 ( 6597 PWs) bands (ev): -22.9954 -22.9953 -22.9953 -22.9952 -19.5797 -19.5797 -19.5690 -19.5690 -19.5688 -19.5685 -5.8352 -5.8351 -1.9934 -1.9746 -1.9660 -1.9508 -1.4496 -1.4448 -1.2555 -1.2494 -1.2447 -1.2287 4.1353 4.2768 5.5832 5.9187 7.1148 7.1896 8.1670 8.3382 10.9175 10.9365 11.3133 11.3445 11.8100 11.8280 k = 0.0900 0.0520 0.1470 ( 6601 PWs) bands (ev): -22.9954 -22.9953 -22.9953 -22.9952 -19.5797 -19.5797 -19.5691 -19.5690 -19.5688 -19.5685 -5.8447 -5.8446 -1.9938 -1.9758 -1.9693 -1.9564 -1.4539 -1.4500 -1.2559 -1.2502 -1.2456 -1.2314 4.2315 4.3530 5.6648 5.9551 7.1730 7.2335 8.1086 8.2578 10.9147 10.9427 11.2849 11.3182 11.7400 11.7580 k = 0.0825 0.0476 0.1347 ( 6593 PWs) bands (ev): -22.9954 -22.9953 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5689 -19.5686 -5.8536 -5.8535 -1.9940 -1.9771 -1.9724 -1.9616 -1.4578 -1.4548 -1.2562 -1.2509 -1.2464 -1.2338 4.3245 4.4265 5.7452 5.9912 7.2283 7.2755 8.0492 8.1769 10.9165 10.9517 11.2591 11.2943 11.6701 11.6865 k = 0.0750 0.0433 0.1225 ( 6597 PWs) bands (ev): -22.9954 -22.9953 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5689 -19.5687 -5.8619 -5.8618 -1.9941 -1.9783 -1.9753 -1.9663 -1.4616 -1.4592 -1.2563 -1.2515 -1.2471 -1.2360 4.4133 4.4966 5.8242 6.0275 7.2802 7.3155 7.9892 8.0958 10.9222 10.9623 11.2367 11.2733 11.6023 11.6159 k = 0.0675 0.0390 0.1102 ( 6597 PWs) bands (ev): -22.9954 -22.9953 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5689 -19.5687 -5.8695 -5.8694 -1.9940 -1.9796 -1.9780 -1.9706 -1.4650 -1.4633 -1.2564 -1.2519 -1.2478 -1.2381 4.4970 4.5627 5.9014 6.0645 7.3280 7.3531 7.9287 8.0153 10.9306 10.9729 11.2188 11.2554 11.5385 11.5483 k = 0.0600 0.0346 0.0980 ( 6599 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9953 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5688 -5.8764 -5.8763 -1.9939 -1.9808 -1.9805 -1.9744 -1.4681 -1.4669 -1.2563 -1.2522 -1.2484 -1.2401 4.5745 4.6242 5.9764 6.1022 7.3715 7.3880 7.8682 7.9359 10.9403 10.9811 11.2068 11.2412 11.4802 11.4857 k = 0.0525 0.0303 0.0857 ( 6601 PWs) bands (ev): -22.9955 -22.9954 -22.9954 -22.9953 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5688 -5.8826 -5.8825 -1.9937 -1.9827 -1.9821 -1.9778 -1.4710 -1.4701 -1.2561 -1.2524 -1.2489 -1.2419 4.6447 4.6804 6.0483 6.1408 7.4103 7.4199 7.8084 7.8589 10.9492 10.9847 11.2023 11.2317 11.4285 11.4297 k = 0.0450 0.0260 0.0735 ( 6601 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5688 -5.8880 -5.8880 -1.9933 -1.9846 -1.9833 -1.9807 -1.4734 -1.4729 -1.2558 -1.2524 -1.2494 -1.2437 4.7069 4.7308 6.1163 6.1800 7.4441 7.4485 7.7502 7.7853 10.9554 10.9823 11.2059 11.2275 11.3818 11.3842 k = 0.0375 0.0217 0.0612 ( 6589 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5689 -5.8926 -5.8926 -1.9929 -1.9862 -1.9845 -1.9831 -1.4755 -1.4752 -1.2553 -1.2524 -1.2499 -1.2452 4.7602 4.7748 6.1787 6.2190 7.4726 7.4735 7.6950 7.7171 10.9574 10.9749 11.2160 11.2292 11.3425 11.3475 k = 0.0300 0.0173 0.0490 ( 6599 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5689 -5.8965 -5.8964 -1.9924 -1.9876 -1.9857 -1.9851 -1.4773 -1.4772 -1.2548 -1.2524 -1.2503 -1.2467 4.8041 4.8118 6.2340 6.2563 7.4947 7.4959 7.6443 7.6564 10.9551 10.9646 11.2297 11.2358 11.3120 11.3181 k = 0.0225 0.0130 0.0367 ( 6607 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.8995 -5.8994 -1.9918 -1.9885 -1.9871 -1.9864 -1.4787 -1.4786 -1.2542 -1.2523 -1.2507 -1.2481 4.8381 4.8415 6.2800 6.2901 7.5117 7.5137 7.6004 7.6054 10.9500 10.9540 11.2439 11.2453 11.2899 11.2957 k = 0.0150 0.0087 0.0245 ( 6613 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9016 -5.9016 -1.9911 -1.9892 -1.9882 -1.9875 -1.4797 -1.4797 -1.2534 -1.2521 -1.2510 -1.2494 4.8622 4.8633 6.3145 6.3176 7.5243 7.5262 7.5659 7.5670 10.9441 10.9453 11.2551 11.2557 11.2752 11.2797 k = 0.0075 0.0043 0.0122 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9029 -5.9029 -1.9903 -1.9895 -1.9890 -1.9885 -1.4803 -1.4803 -1.2526 -1.2519 -1.2513 -1.2506 4.8765 4.8766 6.3357 6.3361 7.5322 7.5334 7.5432 7.5434 10.9395 10.9396 11.2625 11.2633 11.2674 11.2698 k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9033 -5.9033 -1.9895 -1.9895 -1.9895 -1.9895 -1.4805 -1.4805 -1.2516 -1.2516 -1.2516 -1.2516 4.8812 4.8812 6.3427 6.3427 7.5353 7.5353 7.5353 7.5353 10.9377 10.9377 11.2656 11.2656 11.2656 11.2656 k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9033 -5.9033 -1.9895 -1.9895 -1.9895 -1.9895 -1.4805 -1.4805 -1.2516 -1.2516 -1.2516 -1.2516 4.8812 4.8812 6.3427 6.3427 7.5353 7.5353 7.5353 7.5353 10.9377 10.9377 11.2656 11.2656 11.2656 11.2656 k = 0.0122 0.0070 0.0050 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9029 -5.9029 -1.9904 -1.9893 -1.9893 -1.9885 -1.4803 -1.4803 -1.2526 -1.2516 -1.2516 -1.2505 4.8766 4.8766 6.3359 6.3359 7.5329 7.5342 7.5425 7.5425 10.9395 10.9395 11.2633 11.2633 11.2667 11.2695 k = 0.0244 0.0141 0.0100 ( 6615 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5690 -5.9016 -5.9016 -1.9912 -1.9887 -1.9887 -1.9875 -1.4797 -1.4797 -1.2535 -1.2516 -1.2516 -1.2493 4.8629 4.8629 6.3163 6.3163 7.5270 7.5297 7.5632 7.5632 10.9450 10.9450 11.2569 11.2569 11.2728 11.2784 k = 0.0366 0.0211 0.0149 ( 6603 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5689 -5.8995 -5.8995 -1.9920 -1.9877 -1.9877 -1.9865 -1.4787 -1.4787 -1.2542 -1.2515 -1.2515 -1.2480 4.8400 4.8400 6.2855 6.2855 7.5177 7.5217 7.5955 7.5955 10.9539 10.9539 11.2473 11.2473 11.2838 11.2921 k = 0.0488 0.0282 0.0199 ( 6600 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5800 -19.5800 -19.5690 -19.5690 -19.5690 -19.5689 -5.8965 -5.8965 -1.9927 -1.9863 -1.9863 -1.9855 -1.4773 -1.4773 -1.2548 -1.2514 -1.2514 -1.2466 4.8082 4.8082 6.2462 6.2462 7.5051 7.5103 7.6369 7.6369 10.9661 10.9661 11.2364 11.2364 11.2994 11.3105 k = 0.0610 0.0352 0.0249 ( 6591 PWs) bands (ev): -22.9954 -22.9954 -22.9954 -22.9954 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5689 -5.8927 -5.8927 -1.9933 -1.9846 -1.9846 -1.9844 -1.4754 -1.4754 -1.2553 -1.2512 -1.2512 -1.2452 4.7676 4.7676 6.2006 6.2006 7.4894 7.4958 7.6846 7.6846 10.9811 10.9811 11.2260 11.2260 11.3194 11.3331 k = 0.0732 0.0422 0.0299 ( 6597 PWs) bands (ev): -22.9955 -22.9954 -22.9954 -22.9954 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5688 -5.8881 -5.8881 -1.9939 -1.9833 -1.9824 -1.9824 -1.4732 -1.4732 -1.2557 -1.2510 -1.2510 -1.2436 4.7183 4.7183 6.1511 6.1511 7.4708 7.4784 7.7360 7.7360 10.9984 10.9984 11.2185 11.2185 11.3435 11.3597 k = 0.0854 0.0493 0.0349 ( 6591 PWs) bands (ev): -22.9955 -22.9954 -22.9954 -22.9954 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5688 -5.8828 -5.8828 -1.9944 -1.9822 -1.9799 -1.9799 -1.4706 -1.4706 -1.2559 -1.2507 -1.2507 -1.2420 4.6609 4.6609 6.0995 6.0995 7.4495 7.4581 7.7888 7.7888 11.0176 11.0176 11.2158 11.2158 11.3711 11.3899 k = 0.0976 0.0563 0.0398 ( 6594 PWs) bands (ev): -22.9955 -22.9953 -22.9953 -22.9953 -19.5799 -19.5799 -19.5690 -19.5690 -19.5690 -19.5687 -5.8766 -5.8766 -1.9949 -1.9811 -1.9770 -1.9770 -1.4677 -1.4677 -1.2560 -1.2503 -1.2503 -1.2403 4.5957 4.5957 6.0472 6.0472 7.4258 7.4354 7.8411 7.8411 11.0383 11.0383 11.2198 11.2198 11.4019 11.4230 k = 0.1098 0.0634 0.0448 ( 6618 PWs) bands (ev): -22.9955 -22.9953 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5689 -19.5687 -5.8698 -5.8698 -1.9952 -1.9800 -1.9737 -1.9737 -1.4644 -1.4644 -1.2559 -1.2498 -1.2498 -1.2386 4.5233 4.5233 5.9951 5.9951 7.4000 7.4104 7.8912 7.8912 11.0606 11.0606 11.2314 11.2314 11.4352 11.4587 k = 0.1220 0.0704 0.0498 ( 6615 PWs) bands (ev): -22.9955 -22.9953 -22.9953 -22.9953 -19.5798 -19.5798 -19.5690 -19.5690 -19.5689 -19.5686 -5.8623 -5.8623 -1.9955 -1.9790 -1.9700 -1.9700 -1.4607 -1.4607 -1.2557 -1.2491 -1.2491 -1.2369 4.4444 4.4444 5.9439 5.9439 7.3722 7.3834 7.9379 7.9379 11.0852 11.0852 11.2510 11.2510 11.4706 11.4962 k = 0.1341 0.0774 0.0548 ( 6621 PWs) bands (ev): -22.9955 -22.9953 -22.9953 -22.9953 -19.5798 -19.5798 -19.5691 -19.5691 -19.5689 -19.5686 -5.8541 -5.8541 -1.9957 -1.9779 -1.9660 -1.9660 -1.4567 -1.4567 -1.2554 -1.2483 -1.2483 -1.2351 4.3598 4.3598 5.8941 5.8941 7.3428 7.3547 7.9802 7.9802 11.1131 11.1131 11.2780 11.2780 11.5075 11.5351 k = 0.1463 0.0845 0.0597 ( 6603 PWs) bands (ev): -22.9954 -22.9953 -22.9953 -22.9953 -19.5797 -19.5797 -19.5691 -19.5691 -19.5688 -19.5685 -5.8454 -5.8454 -1.9959 -1.9769 -1.9616 -1.9616 -1.4524 -1.4524 -1.2549 -1.2472 -1.2472 -1.2332 4.2701 4.2701 5.8458 5.8458 7.3121 7.3245 8.0174 8.0174 11.1452 11.1452 11.3117 11.3117 11.5451 11.5745 k = 0.1585 0.0915 0.0647 ( 6600 PWs) bands (ev): -22.9954 -22.9953 -22.9952 -22.9952 -19.5797 -19.5797 -19.5691 -19.5691 -19.5688 -19.5684 -5.8360 -5.8360 -1.9959 -1.9759 -1.9568 -1.9568 -1.4478 -1.4478 -1.2543 -1.2459 -1.2459 -1.2314 4.1762 4.1762 5.7992 5.7992 7.2803 7.2932 8.0491 8.0491 11.1820 11.1820 11.3517 11.3517 11.5828 11.6139 k = 0.1707 0.0986 0.0697 ( 6600 PWs) bands (ev): -22.9954 -22.9953 -22.9952 -22.9952 -19.5796 -19.5796 -19.5691 -19.5691 -19.5687 -19.5684 -5.8262 -5.8262 -1.9959 -1.9749 -1.9518 -1.9518 -1.4430 -1.4430 -1.2535 -1.2444 -1.2444 -1.2295 4.0788 4.0788 5.7542 5.7542 7.2477 7.2609 8.0751 8.0751 11.2229 11.2229 11.3983 11.3983 11.6200 11.6526 k = 0.1829 0.1056 0.0747 ( 6591 PWs) bands (ev): -22.9954 -22.9953 -22.9952 -22.9952 -19.5796 -19.5796 -19.5691 -19.5691 -19.5687 -19.5683 -5.8160 -5.8160 -1.9958 -1.9740 -1.9464 -1.9464 -1.4381 -1.4381 -1.2526 -1.2424 -1.2424 -1.2277 3.9787 3.9787 5.7109 5.7109 7.2145 7.2280 8.0955 8.0955 11.2666 11.2666 11.4520 11.4520 11.6561 11.6900 k = 0.1951 0.1127 0.0797 ( 6591 PWs) bands (ev): -22.9954 -22.9952 -22.9952 -22.9952 -19.5795 -19.5795 -19.5691 -19.5691 -19.5686 -19.5682 -5.8054 -5.8054 -1.9957 -1.9732 -1.9407 -1.9407 -1.4329 -1.4329 -1.2515 -1.2401 -1.2401 -1.2259 3.8765 3.8765 5.6691 5.6691 7.1810 7.1947 8.1104 8.1104 11.3111 11.3111 11.5143 11.5143 11.6905 11.7254 k = 0.2073 0.1197 0.0846 ( 6591 PWs) bands (ev): -22.9954 -22.9952 -22.9951 -22.9951 -19.5795 -19.5795 -19.5691 -19.5691 -19.5685 -19.5682 -5.7944 -5.7944 -1.9954 -1.9724 -1.9348 -1.9348 -1.4277 -1.4277 -1.2503 -1.2373 -1.2373 -1.2240 3.7729 3.7729 5.6289 5.6289 7.1473 7.1611 8.1202 8.1202 11.3544 11.3544 11.5860 11.5860 11.7227 11.7583 k = 0.2195 0.1267 0.0896 ( 6600 PWs) bands (ev): -22.9954 -22.9952 -22.9951 -22.9951 -19.5794 -19.5794 -19.5691 -19.5691 -19.5685 -19.5681 -5.7832 -5.7832 -1.9951 -1.9717 -1.9286 -1.9286 -1.4225 -1.4225 -1.2490 -1.2339 -1.2339 -1.2223 3.6686 3.6686 5.5902 5.5902 7.1137 7.1275 8.1254 8.1254 11.3952 11.3952 11.6678 11.6678 11.7522 11.7882 k = 0.2317 0.1338 0.0946 ( 6594 PWs) bands (ev): -22.9954 -22.9952 -22.9951 -22.9951 -19.5794 -19.5794 -19.5691 -19.5691 -19.5684 -19.5680 -5.7718 -5.7718 -1.9948 -1.9711 -1.9222 -1.9222 -1.4173 -1.4173 -1.2476 -1.2300 -1.2300 -1.2205 3.5641 3.5641 5.5529 5.5529 7.0804 7.0942 8.1265 8.1265 11.4325 11.4325 11.7592 11.7592 11.7787 11.8148 k = 0.2439 0.1408 0.0996 ( 6603 PWs) bands (ev): -22.9954 -22.9952 -22.9950 -22.9950 -19.5793 -19.5793 -19.5691 -19.5691 -19.5684 -19.5680 -5.7602 -5.7602 -1.9944 -1.9705 -1.9156 -1.9156 -1.4123 -1.4123 -1.2461 -1.2254 -1.2254 -1.2188 3.4600 3.4600 5.5170 5.5170 7.0475 7.0612 8.1241 8.1241 11.4662 11.4662 11.8019 11.8378 11.8594 11.8594 k = 0.2561 0.1479 0.1046 ( 6603 PWs) bands (ev): -22.9954 -22.9952 -22.9950 -22.9950 -19.5793 -19.5793 -19.5691 -19.5691 -19.5683 -19.5679 -5.7486 -5.7486 -1.9939 -1.9700 -1.9089 -1.9089 -1.4074 -1.4074 -1.2444 -1.2200 -1.2200 -1.2172 3.3567 3.3567 5.4826 5.4826 7.0153 7.0287 8.1187 8.1187 11.4962 11.4962 11.8217 11.8571 11.9674 11.9674 k = 0.2683 0.1549 0.1095 ( 6591 PWs) bands (ev): -22.9954 -22.9952 -22.9950 -22.9950 -19.5792 -19.5792 -19.5691 -19.5691 -19.5682 -19.5678 -5.7370 -5.7370 -1.9933 -1.9696 -1.9021 -1.9021 -1.4027 -1.4027 -1.2427 -1.2156 -1.2140 -1.2140 3.2548 3.2548 5.4495 5.4495 6.9838 6.9970 8.1109 8.1109 11.5226 11.5226 11.8380 11.8727 12.0819 12.0819 k = 0.2805 0.1619 0.1145 ( 6585 PWs) bands (ev): -22.9954 -22.9952 -22.9950 -22.9950 -19.5792 -19.5792 -19.5691 -19.5691 -19.5681 -19.5678 -5.7254 -5.7254 -1.9927 -1.9693 -1.8953 -1.8953 -1.3984 -1.3984 -1.2409 -1.2141 -1.2071 -1.2071 3.1547 3.1547 5.4179 5.4179 6.9532 6.9661 8.1012 8.1012 11.5456 11.5456 11.8509 11.8846 12.2017 12.2017 k = 0.2927 0.1690 0.1195 ( 6594 PWs) bands (ev): -22.9953 -22.9952 -22.9949 -22.9949 -19.5791 -19.5791 -19.5691 -19.5691 -19.5681 -19.5677 -5.7140 -5.7140 -1.9921 -1.9691 -1.8884 -1.8884 -1.3944 -1.3944 -1.2390 -1.2127 -1.1995 -1.1995 3.0568 3.0568 5.3878 5.3878 6.9237 6.9361 8.0899 8.0899 11.5653 11.5653 11.8606 11.8931 12.3256 12.3256 k = 0.3049 0.1760 0.1245 ( 6597 PWs) bands (ev): -22.9953 -22.9952 -22.9949 -22.9949 -19.5791 -19.5791 -19.5692 -19.5692 -19.5680 -19.5676 -5.7028 -5.7028 -1.9914 -1.9690 -1.8816 -1.8816 -1.3907 -1.3907 -1.2371 -1.2114 -1.1911 -1.1911 2.9616 2.9616 5.3591 5.3591 6.8953 6.9073 8.0777 8.0777 11.5818 11.5818 11.8674 11.8985 12.4523 12.4523 k = 0.3171 0.1831 0.1294 ( 6588 PWs) bands (ev): -22.9953 -22.9951 -22.9949 -22.9949 -19.5790 -19.5790 -19.5692 -19.5692 -19.5679 -19.5676 -5.6919 -5.6919 -1.9906 -1.9689 -1.8748 -1.8748 -1.3875 -1.3875 -1.2351 -1.2102 -1.1820 -1.1820 2.8694 2.8694 5.3319 5.3319 6.8682 6.8797 8.0648 8.0648 11.5955 11.5955 11.8716 11.9011 12.5800 12.5800 k = 0.3293 0.1901 0.1344 ( 6588 PWs) bands (ev): -22.9953 -22.9951 -22.9948 -22.9948 -19.5790 -19.5790 -19.5692 -19.5692 -19.5679 -19.5675 -5.6813 -5.6813 -1.9898 -1.9689 -1.8683 -1.8683 -1.3846 -1.3846 -1.2331 -1.2092 -1.1723 -1.1723 2.7807 2.7807 5.3063 5.3063 6.8424 6.8534 8.0515 8.0515 11.6064 11.6064 11.8735 11.9012 12.7070 12.7070 k = 0.3415 0.1971 0.1394 ( 6589 PWs) bands (ev): -22.9953 -22.9951 -22.9948 -22.9948 -19.5790 -19.5790 -19.5692 -19.5692 -19.5678 -19.5675 -5.6711 -5.6711 -1.9890 -1.9691 -1.8619 -1.8619 -1.3821 -1.3821 -1.2311 -1.2082 -1.1621 -1.1621 2.6958 2.6958 5.2822 5.2822 6.8181 6.8285 8.0382 8.0382 11.6150 11.6150 11.8734 11.8994 12.8308 12.8308 k = 0.3537 0.2042 0.1444 ( 6598 PWs) bands (ev): -22.9953 -22.9951 -22.9948 -22.9948 -19.5789 -19.5789 -19.5692 -19.5692 -19.5677 -19.5674 -5.6614 -5.6614 -1.9881 -1.9693 -1.8557 -1.8557 -1.3799 -1.3799 -1.2290 -1.2074 -1.1515 -1.1515 2.6152 2.6152 5.2598 5.2598 6.7954 6.8051 8.0251 8.0251 11.6215 11.6215 11.8718 11.8958 12.9486 12.9486 k = 0.3659 0.2112 0.1494 ( 6592 PWs) bands (ev): -22.9953 -22.9951 -22.9948 -22.9948 -19.5789 -19.5789 -19.5692 -19.5692 -19.5677 -19.5674 -5.6523 -5.6523 -1.9873 -1.9695 -1.8498 -1.8498 -1.3781 -1.3781 -1.2270 -1.2067 -1.1407 -1.1407 2.5392 2.5392 5.2390 5.2390 6.7742 6.7833 8.0123 8.0123 11.6262 11.6262 11.8689 11.8911 13.0567 13.0567 k = 0.3780 0.2183 0.1543 ( 6598 PWs) bands (ev): -22.9953 -22.9951 -22.9948 -22.9948 -19.5788 -19.5788 -19.5692 -19.5692 -19.5676 -19.5674 -5.6437 -5.6437 -1.9863 -1.9699 -1.8443 -1.8443 -1.3765 -1.3765 -1.2250 -1.2061 -1.1298 -1.1298 2.4682 2.4682 5.2198 5.2198 6.7547 6.7631 8.0002 8.0002 11.6293 11.6293 11.8652 11.8854 13.1516 13.1516 k = 0.3902 0.2253 0.1593 ( 6586 PWs) bands (ev): -22.9952 -22.9951 -22.9947 -22.9947 -19.5788 -19.5788 -19.5692 -19.5692 -19.5676 -19.5673 -5.6358 -5.6358 -1.9854 -1.9703 -1.8392 -1.8392 -1.3752 -1.3752 -1.2230 -1.2057 -1.1192 -1.1192 2.4026 2.4026 5.2024 5.2024 6.7369 6.7446 7.9889 7.9889 11.6313 11.6313 11.8610 11.8792 13.2302 13.2302 k = 0.4024 0.2323 0.1643 ( 6598 PWs) bands (ev): -22.9952 -22.9951 -22.9947 -22.9947 -19.5788 -19.5788 -19.5692 -19.5692 -19.5675 -19.5673 -5.6285 -5.6285 -1.9845 -1.9708 -1.8345 -1.8345 -1.3742 -1.3742 -1.2211 -1.2055 -1.1088 -1.1088 2.3427 2.3427 5.1867 5.1867 6.7210 6.7278 7.9784 7.9784 11.6323 11.6323 11.8566 11.8727 13.2911 13.2911 k = 0.4146 0.2394 0.1693 ( 6592 PWs) bands (ev): -22.9952 -22.9951 -22.9947 -22.9947 -19.5788 -19.5788 -19.5692 -19.5692 -19.5675 -19.5673 -5.6220 -5.6220 -1.9835 -1.9714 -1.8302 -1.8302 -1.3733 -1.3733 -1.2193 -1.2053 -1.0991 -1.0991 2.2889 2.2889 5.1728 5.1728 6.7068 6.7129 7.9689 7.9689 11.6325 11.6325 11.8522 11.8663 13.3353 13.3353 k = 0.4268 0.2464 0.1743 ( 6604 PWs) bands (ev): -22.9952 -22.9951 -22.9947 -22.9947 -19.5787 -19.5787 -19.5692 -19.5692 -19.5674 -19.5672 -5.6163 -5.6163 -1.9825 -1.9720 -1.8265 -1.8265 -1.3726 -1.3726 -1.2175 -1.2054 -1.0901 -1.0901 2.2415 2.2415 5.1607 5.1607 6.6946 6.6998 7.9605 7.9605 11.6323 11.6323 11.8481 11.8601 13.3657 13.3657 k = 0.4390 0.2535 0.1792 ( 6604 PWs) bands (ev): -22.9952 -22.9951 -22.9947 -22.9947 -19.5787 -19.5787 -19.5692 -19.5692 -19.5674 -19.5672 -5.6114 -5.6114 -1.9815 -1.9727 -1.8233 -1.8233 -1.3720 -1.3720 -1.2158 -1.2056 -1.0821 -1.0821 2.2008 2.2008 5.1504 5.1504 6.6842 6.6886 7.9533 7.9533 11.6318 11.6318 11.8444 11.8544 13.3856 13.3856 k = 0.4512 0.2605 0.1842 ( 6598 PWs) bands (ev): -22.9952 -22.9951 -22.9947 -22.9947 -19.5787 -19.5787 -19.5692 -19.5692 -19.5673 -19.5672 -5.6074 -5.6074 -1.9806 -1.9734 -1.8206 -1.8206 -1.3716 -1.3716 -1.2142 -1.2060 -1.0752 -1.0752 2.1671 2.1671 5.1420 5.1420 6.6758 6.6793 7.9473 7.9473 11.6311 11.6311 11.8413 11.8494 13.3982 13.3982 k = 0.4634 0.2676 0.1892 ( 6598 PWs) bands (ev): -22.9952 -22.9951 -22.9947 -22.9947 -19.5787 -19.5787 -19.5692 -19.5692 -19.5673 -19.5672 -5.6042 -5.6042 -1.9796 -1.9742 -1.8185 -1.8185 -1.3713 -1.3713 -1.2127 -1.2065 -1.0697 -1.0697 2.1406 2.1406 5.1354 5.1354 6.6693 6.6719 7.9426 7.9426 11.6305 11.6305 11.8390 11.8450 13.4058 13.4058 k = 0.4756 0.2746 0.1942 ( 6586 PWs) bands (ev): -22.9952 -22.9951 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5673 -19.5672 -5.6019 -5.6019 -1.9786 -1.9750 -1.8170 -1.8170 -1.3711 -1.3711 -1.2113 -1.2072 -1.0657 -1.0657 2.1216 2.1216 5.1307 5.1307 6.6648 6.6665 7.9393 7.9393 11.6300 11.6300 11.8376 11.8416 13.4101 13.4101 k = 0.4878 0.2816 0.1991 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5673 -19.5672 -5.6005 -5.6005 -1.9777 -1.9759 -1.8161 -1.8161 -1.3710 -1.3710 -1.2101 -1.2080 -1.0632 -1.0632 2.1101 2.1101 5.1278 5.1278 6.6622 6.6631 7.9372 7.9372 11.6296 11.6296 11.8371 11.8391 13.4123 13.4123 k = 0.5000 0.2887 0.2041 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5672 -19.5672 -5.6001 -5.6001 -1.9768 -1.9768 -1.8158 -1.8158 -1.3709 -1.3709 -1.2089 -1.2089 -1.0624 -1.0624 2.1062 2.1062 5.1269 5.1269 6.6617 6.6617 7.9365 7.9365 11.6295 11.6295 11.8376 11.8376 13.4130 13.4130 k = 0.5000 0.2887 0.2041 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5672 -19.5672 -5.6001 -5.6001 -1.9768 -1.9768 -1.8158 -1.8158 -1.3709 -1.3709 -1.2089 -1.2089 -1.0624 -1.0624 2.1062 2.1062 5.1269 5.1269 6.6617 6.6617 7.9365 7.9365 11.6295 11.6295 11.8376 11.8376 13.4130 13.4130 k = 0.5043 0.2762 0.2112 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5672 -19.5672 -5.5999 -5.5998 -1.9767 -1.9767 -1.8201 -1.8114 -1.3714 -1.3701 -1.2090 -1.2090 -1.0652 -1.0594 2.0950 2.1188 5.0912 5.1549 6.6514 6.6520 7.9238 7.9754 11.6237 11.6326 11.8356 11.8360 13.4030 13.4387 k = 0.5086 0.2638 0.2182 ( 6588 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5672 -19.5672 -5.5994 -5.5990 -1.9764 -1.9764 -1.8244 -1.8070 -1.3716 -1.3691 -1.2090 -1.2090 -1.0678 -1.0562 2.0852 2.1329 5.0479 5.1751 6.6208 6.6252 7.9375 8.0374 11.6133 11.6322 11.8312 11.8339 13.4076 13.4789 k = 0.5129 0.2513 0.2252 ( 6592 PWs) bands (ev): -22.9952 -22.9952 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5672 -19.5672 -5.5985 -5.5979 -1.9759 -1.9759 -1.8286 -1.8026 -1.3715 -1.3678 -1.2092 -1.2091 -1.0701 -1.0528 2.0765 2.1485 4.9971 5.1879 6.5722 6.5853 7.9753 8.1180 11.5951 11.6243 11.8294 11.8367 13.4241 13.5307 k = 0.5172 0.2389 0.2323 ( 6598 PWs) bands (ev): -22.9952 -22.9952 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5673 -19.5673 -5.5971 -5.5964 -1.9753 -1.9751 -1.8328 -1.7982 -1.3711 -1.3663 -1.2094 -1.2092 -1.0722 -1.0492 2.0691 2.1656 4.9393 5.1932 6.5095 6.5365 8.0330 8.2128 11.5670 11.6043 11.8371 11.8492 13.4479 13.5898 k = 0.5216 0.2265 0.2393 ( 6598 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5953 -5.5944 -1.9746 -1.9741 -1.8369 -1.7938 -1.3703 -1.3646 -1.2096 -1.2094 -1.0741 -1.0455 2.0627 2.1842 4.8748 5.1914 6.4370 6.4821 8.1061 8.3177 11.5301 11.5713 11.8579 11.8731 13.4738 13.6502 k = 0.5259 0.2140 0.2464 ( 6598 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5932 -5.5921 -1.9736 -1.9729 -1.8409 -1.7895 -1.3692 -1.3627 -1.2100 -1.2095 -1.0757 -1.0415 2.0572 2.2045 4.8043 5.1828 6.3584 6.4245 8.1904 8.4292 11.4873 11.5283 11.8913 11.9078 13.4965 13.7052 k = 0.5302 0.2016 0.2534 ( 6599 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5907 -5.5894 -1.9726 -1.9715 -1.8448 -1.7852 -1.3677 -1.3607 -1.2103 -1.2096 -1.0770 -1.0375 2.0526 2.2263 4.7283 5.1678 6.2769 6.3656 8.2822 8.5446 11.4426 11.4795 11.9354 11.9522 13.5115 13.7472 k = 0.5345 0.1891 0.2604 ( 6606 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5786 -19.5692 -19.5690 -19.5673 -19.5673 -5.5879 -5.5864 -1.9715 -1.9698 -1.8486 -1.7810 -1.3659 -1.3586 -1.2108 -1.2097 -1.0781 -1.0333 2.0488 2.2497 4.6477 5.1469 6.1946 6.3064 8.3787 8.6612 11.3990 11.4283 11.9885 12.0050 13.5156 13.7692 k = 0.5388 0.1767 0.2675 ( 6606 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5690 -19.5673 -19.5673 -5.5847 -5.5831 -1.9703 -1.9679 -1.8523 -1.7768 -1.3637 -1.3564 -1.2113 -1.2098 -1.0789 -1.0290 2.0455 2.2746 4.5631 5.1204 6.1134 6.2478 8.4773 8.7769 11.3597 11.3775 12.0496 12.0652 13.5075 13.7668 k = 0.5431 0.1642 0.2745 ( 6602 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5690 -19.5673 -19.5673 -5.5813 -5.5795 -1.9690 -1.9658 -1.8559 -1.7728 -1.3613 -1.3542 -1.2119 -1.2098 -1.0794 -1.0246 2.0427 2.3011 4.4754 5.0891 6.0343 6.1903 8.5759 8.8892 11.3273 11.3290 12.1178 12.1320 13.4875 13.7397 k = 0.5474 0.1518 0.2816 ( 6608 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5689 -19.5673 -19.5673 -5.5776 -5.5757 -1.9677 -1.9635 -1.8593 -1.7689 -1.3585 -1.3519 -1.2125 -1.2098 -1.0796 -1.0201 2.0401 2.3290 4.3854 5.0535 5.9583 6.1340 8.6724 8.9960 11.2846 11.3043 12.1923 12.2044 13.4573 13.6906 k = 0.5517 0.1394 0.2886 ( 6609 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5689 -19.5674 -19.5673 -5.5736 -5.5716 -1.9663 -1.9609 -1.8626 -1.7651 -1.3554 -1.3496 -1.2131 -1.2097 -1.0795 -1.0155 2.0378 2.3584 4.2939 5.0146 5.8859 6.0792 8.7650 9.0949 11.2453 11.2930 12.2725 12.2817 13.4192 13.6240 k = 0.5560 0.1269 0.2956 ( 6609 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5784 -19.5690 -19.5688 -19.5674 -19.5673 -5.5695 -5.5673 -1.9649 -1.9582 -1.8658 -1.7614 -1.3521 -1.3473 -1.2139 -1.2096 -1.0790 -1.0109 2.0355 2.3890 4.2015 4.9730 5.8172 6.0261 8.8522 9.1837 11.2120 11.2957 12.3577 12.3626 13.3760 13.5449 k = 0.5603 0.1145 0.3027 ( 6613 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5786 -19.5784 -19.5690 -19.5688 -19.5674 -19.5673 -5.5653 -5.5629 -1.9635 -1.9552 -1.8689 -1.7579 -1.3485 -1.3451 -1.2146 -1.2094 -1.0783 -1.0062 2.0330 2.4208 4.1092 4.9299 5.7525 5.9746 8.9322 9.2606 11.1851 11.3138 12.4459 12.4473 13.3307 13.4578 k = 0.5647 0.1020 0.3097 ( 6620 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5785 -19.5784 -19.5690 -19.5687 -19.5674 -19.5674 -5.5609 -5.5585 -1.9622 -1.9521 -1.8718 -1.7545 -1.3447 -1.3429 -1.2154 -1.2091 -1.0773 -1.0015 2.0303 2.4537 4.0175 4.8860 5.6916 5.9250 9.0040 9.3241 11.1645 11.3483 12.5292 12.5404 13.2863 13.3677 k = 0.5690 0.0896 0.3167 ( 6620 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9945 -19.5785 -19.5784 -19.5689 -19.5687 -19.5675 -19.5674 -5.5564 -5.5539 -1.9608 -1.9488 -1.8746 -1.7513 -1.3408 -1.3408 -1.2162 -1.2088 -1.0760 -0.9968 2.0273 2.4873 3.9274 4.8423 5.6345 5.8771 9.0666 9.3738 11.1494 11.3990 12.6088 12.6359 13.2462 13.2806 k = 0.5733 0.0771 0.3238 ( 6628 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9945 -19.5785 -19.5784 -19.5689 -19.5686 -19.5675 -19.5674 -5.5520 -5.5493 -1.9595 -1.9454 -1.8773 -1.7483 -1.3389 -1.3369 -1.2171 -1.2084 -1.0743 -0.9922 2.0238 2.5214 3.8394 4.7997 5.5809 5.8312 9.1193 9.4098 11.1386 11.4642 12.6770 12.7320 13.2062 13.2141 k = 0.5776 0.0647 0.3308 ( 6630 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9945 -19.5785 -19.5783 -19.5689 -19.5686 -19.5675 -19.5674 -5.5475 -5.5448 -1.9583 -1.9419 -1.8798 -1.7455 -1.3370 -1.3328 -1.2180 -1.2080 -1.0724 -0.9877 2.0199 2.5557 3.7545 4.7590 5.5308 5.7872 9.1622 9.4332 11.1300 11.5408 12.7202 12.8259 13.1607 13.1952 k = 0.5819 0.0523 0.3379 ( 6624 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5685 -19.5675 -19.5674 -5.5431 -5.5403 -1.9571 -1.9383 -1.8821 -1.7429 -1.3353 -1.3287 -1.2189 -1.2075 -1.0703 -0.9833 2.0154 2.5896 3.6735 4.7209 5.4839 5.7453 9.1956 9.4458 11.1211 11.6237 12.7248 12.9122 13.1613 13.1964 k = 0.5862 0.0398 0.3449 ( 6627 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5684 -19.5676 -19.5674 -5.5388 -5.5359 -1.9560 -1.9347 -1.8843 -1.7406 -1.3336 -1.3247 -1.2199 -1.2070 -1.0679 -0.9791 2.0105 2.6224 3.5976 4.6861 5.4402 5.7056 9.2201 9.4492 11.1094 11.7049 12.6986 12.9830 13.2050 13.2269 k = 0.5905 0.0274 0.3519 ( 6623 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5688 -19.5684 -19.5676 -19.5674 -5.5347 -5.5317 -1.9550 -1.9310 -1.8863 -1.7385 -1.3322 -1.3208 -1.2209 -1.2064 -1.0653 -0.9751 2.0051 2.6531 3.5280 4.6549 5.3996 5.6681 9.2369 9.4454 11.0923 11.7729 12.6694 13.0355 13.2725 13.2902 k = 0.5948 0.0149 0.3590 ( 6625 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5688 -19.5683 -19.5676 -19.5674 -5.5307 -5.5277 -1.9541 -1.9275 -1.8880 -1.7366 -1.3308 -1.3170 -1.2219 -1.2058 -1.0626 -0.9714 1.9994 2.6805 3.4663 4.6277 5.3621 5.6329 9.2470 9.4362 11.0678 11.8132 12.6633 13.0785 13.3484 13.3769 k = 0.5991 0.0025 0.3660 ( 6625 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5687 -19.5683 -19.5677 -19.5674 -5.5270 -5.5240 -1.9532 -1.9241 -1.8895 -1.7351 -1.3296 -1.3133 -1.2230 -1.2053 -1.0598 -0.9681 1.9937 2.7030 3.4143 4.6048 5.3275 5.6002 9.2517 9.4231 11.0347 11.8145 12.6965 13.1211 13.4230 13.4757 k = 0.6034-0.0100 0.3731 ( 6623 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5687 -19.5682 -19.5677 -19.5674 -5.5236 -5.5206 -1.9525 -1.9210 -1.8907 -1.7338 -1.3285 -1.3098 -1.2241 -1.2048 -1.0571 -0.9652 1.9879 2.7187 3.3743 4.5863 5.2962 5.5701 9.2521 9.4074 10.9928 11.7769 12.7700 13.1666 13.4901 13.5802 k = 0.6078-0.0224 0.3801 ( 6615 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5687 -19.5682 -19.5677 -19.5674 -5.5205 -5.5175 -1.9519 -1.9183 -1.8914 -1.7329 -1.3275 -1.3066 -1.2253 -1.2043 -1.0544 -0.9628 1.9826 2.7259 3.3480 4.5721 5.2680 5.5425 9.2492 9.3900 10.9423 11.7101 12.8732 13.2135 13.5447 13.6875 k = 0.6121-0.0348 0.3871 ( 6615 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5687 -19.5681 -19.5677 -19.5674 -5.5178 -5.5147 -1.9514 -1.9161 -1.8915 -1.7322 -1.3266 -1.3036 -1.2266 -1.2040 -1.0519 -0.9610 1.9779 2.7237 3.3366 4.5622 5.2431 5.5178 9.2441 9.3720 10.8843 11.6249 12.9928 13.2580 13.5849 13.7952 k = 0.6164-0.0473 0.3942 ( 6609 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5681 -19.5678 -19.5674 -5.5155 -5.5124 -1.9510 -1.9147 -1.8909 -1.7319 -1.3258 -1.3008 -1.2279 -1.2037 -1.0496 -0.9598 1.9742 2.7128 3.3398 4.5564 5.2217 5.4959 9.2375 9.3539 10.8198 11.5291 13.1161 13.2959 13.6139 13.9007 k = 0.6207-0.0597 0.4012 ( 6603 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5136 -5.5106 -1.9507 -1.9139 -1.8897 -1.7320 -1.3252 -1.2983 -1.2293 -1.2035 -1.0477 -0.9593 1.9718 2.6948 3.3558 4.5543 5.2040 5.4769 9.2301 9.3363 10.7501 11.4273 13.2290 13.3237 13.6421 13.9984 k = 0.6250-0.0722 0.4082 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9505 -1.9139 -1.8879 -1.7325 -1.3246 -1.2961 -1.2307 -1.2034 -1.0462 -0.9596 1.9712 2.6723 3.3823 4.5556 5.1902 5.4610 9.2225 9.3196 10.6765 11.3227 13.3129 13.3397 13.6863 14.0801 k = 0.6250-0.0722 0.4082 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9505 -1.9139 -1.8879 -1.7325 -1.3246 -1.2961 -1.2307 -1.2034 -1.0462 -0.9596 1.9712 2.6723 3.3823 4.5556 5.1902 5.4610 9.2225 9.3196 10.6765 11.3227 13.3129 13.3397 13.6863 14.0801 k = 0.6176-0.0679 0.4203 ( 6611 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9504 -1.9139 -1.8880 -1.7324 -1.3246 -1.2959 -1.2308 -1.2034 -1.0461 -0.9595 1.9711 2.6732 3.3819 4.5565 5.1851 5.4579 9.2241 9.3350 10.6775 11.3234 13.2830 13.3331 13.6753 14.0966 k = 0.6103-0.0637 0.4323 ( 6617 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5120 -5.5090 -1.9501 -1.9139 -1.8884 -1.7321 -1.3248 -1.2954 -1.2310 -1.2034 -1.0459 -0.9592 1.9708 2.6758 3.3808 4.5594 5.1702 5.4485 9.2327 9.3773 10.6806 11.3254 13.2127 13.3011 13.6441 14.0894 k = 0.6029-0.0594 0.4443 ( 6616 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5117 -5.5087 -1.9495 -1.9140 -1.8889 -1.7317 -1.3250 -1.2946 -1.2314 -1.2034 -1.0454 -0.9587 1.9703 2.6801 3.3788 4.5641 5.1464 5.4330 9.2531 9.4405 10.6858 11.3287 13.1182 13.2420 13.5969 13.9932 k = 0.5956-0.0552 0.4563 ( 6623 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5113 -5.5083 -1.9488 -1.9141 -1.8897 -1.7310 -1.3253 -1.2934 -1.2318 -1.2034 -1.0448 -0.9579 1.9696 2.6862 3.3760 4.5705 5.1154 5.4114 9.2867 9.5211 10.6936 11.3331 13.0094 13.1596 13.5386 13.8850 k = 0.5882-0.0509 0.4683 ( 6624 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5108 -5.5078 -1.9479 -1.9142 -1.8907 -1.7303 -1.3256 -1.2920 -1.2324 -1.2034 -1.0440 -0.9570 1.9687 2.6939 3.3720 4.5786 5.0789 5.3841 9.3331 9.6170 10.7041 11.3387 12.8924 13.0587 13.4731 13.7769 k = 0.5809-0.0467 0.4803 ( 6620 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5103 -5.5071 -1.9468 -1.9144 -1.8919 -1.7294 -1.3260 -1.2904 -1.2331 -1.2034 -1.0431 -0.9559 1.9677 2.7031 3.3669 4.5882 5.0389 5.3518 9.3909 9.7265 10.7179 11.3451 12.7709 12.9440 13.4031 13.6693 k = 0.5735-0.0425 0.4923 ( 6628 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5096 -5.5065 -1.9456 -1.9145 -1.8932 -1.7284 -1.3263 -1.2887 -1.2338 -1.2034 -1.0421 -0.9546 1.9664 2.7139 3.3603 4.5989 4.9973 5.3152 9.4579 9.8482 10.7360 11.3523 12.6474 12.8200 13.3305 13.5622 k = 0.5662-0.0382 0.5043 ( 6634 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5784 -19.5782 -19.5685 -19.5680 -19.5678 -19.5675 -5.5089 -5.5057 -1.9443 -1.9147 -1.8947 -1.7274 -1.3267 -1.2869 -1.2345 -1.2035 -1.0410 -0.9533 1.9649 2.7260 3.3522 4.6104 4.9564 5.2752 9.5314 9.9806 10.7591 11.3599 12.5233 12.6900 13.2567 13.4558 k = 0.5588-0.0340 0.5163 ( 6635 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5675 -5.5082 -5.5050 -1.9428 -1.9148 -1.8963 -1.7263 -1.3270 -1.2850 -1.2353 -1.2035 -1.0399 -0.9518 1.9633 2.7393 3.3425 4.6219 4.9183 5.2329 9.6082 10.1225 10.7887 11.3676 12.3997 12.5567 13.1833 13.3511 k = 0.5515-0.0297 0.5283 ( 6639 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5075 -5.5042 -1.9412 -1.9149 -1.8979 -1.7253 -1.3273 -1.2832 -1.2360 -1.2035 -1.0388 -0.9503 1.9615 2.7536 3.3311 4.6324 4.8853 5.1893 9.6847 10.2725 10.8262 11.3749 12.2774 12.4218 13.1115 13.2495 k = 0.5441-0.0255 0.5403 ( 6651 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5679 -19.5676 -5.5067 -5.5034 -1.9397 -1.9150 -1.8995 -1.7242 -1.3276 -1.2815 -1.2367 -1.2036 -1.0377 -0.9488 1.9596 2.7685 3.3183 4.6404 4.8601 5.1453 9.7572 10.4291 10.8732 11.3812 12.1571 12.2868 13.0428 13.1525 k = 0.5368-0.0212 0.5523 ( 6648 PWs) bands (ev): -22.9950 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5679 -19.5676 -5.5061 -5.5027 -1.9381 -1.9151 -1.9012 -1.7233 -1.3278 -1.2799 -1.2372 -1.2036 -1.0366 -0.9474 1.9577 2.7835 3.3043 4.6444 4.8451 5.1019 9.8222 10.5907 10.9306 11.3860 12.0396 12.1529 12.9787 13.0622 k = 0.5294-0.0170 0.5643 ( 6652 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5679 -19.5676 -5.5054 -5.5020 -1.9367 -1.9150 -1.9028 -1.7224 -1.3279 -1.2786 -1.2377 -1.2037 -1.0357 -0.9461 1.9559 2.7981 3.2899 4.6437 4.8413 5.0600 9.8766 10.7551 10.9984 11.3884 11.9258 12.0215 12.9208 12.9809 k = 0.5221-0.0127 0.5764 ( 6642 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5049 -5.5014 -1.9355 -1.9148 -1.9043 -1.7217 -1.3281 -1.2775 -1.2380 -1.2037 -1.0348 -0.9449 1.9542 2.8114 3.2761 4.6396 4.8480 5.0205 9.9188 10.9186 11.0745 11.3884 11.8164 11.8946 12.8707 12.9116 k = 0.5147-0.0085 0.5884 ( 6642 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5045 -5.5010 -1.9345 -1.9145 -1.9056 -1.7212 -1.3282 -1.2767 -1.2382 -1.2037 -1.0342 -0.9440 1.9528 2.8223 3.2642 4.6345 4.8622 4.9844 9.9480 11.0718 11.1554 11.3879 11.7114 11.7784 12.8308 12.8577 k = 0.5074-0.0042 0.6004 ( 6644 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5042 -5.5007 -1.9339 -1.9141 -1.9066 -1.7208 -1.3282 -1.2763 -1.2383 -1.2037 -1.0338 -0.9434 1.9518 2.8297 3.2558 4.6306 4.8802 4.9541 9.9647 11.1810 11.2389 11.4027 11.6056 11.6909 12.8040 12.8225 k = 0.5000-0.0000 0.6124 ( 6652 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5041 -5.5006 -1.9337 -1.9140 -1.9070 -1.7207 -1.3282 -1.2761 -1.2384 -1.2037 -1.0336 -0.9432 1.9515 2.8323 3.2526 4.6291 4.8913 4.9391 9.9700 11.2151 11.2757 11.4605 11.5167 11.6579 12.7944 12.8097 k = 0.5000-0.0000 0.6124 ( 6652 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5041 -5.5006 -1.9337 -1.9140 -1.9070 -1.7207 -1.3282 -1.2761 -1.2384 -1.2037 -1.0336 -0.9432 1.9515 2.8323 3.2526 4.6291 4.8913 4.9391 9.9700 11.2151 11.2757 11.4605 11.5167 11.6579 12.7944 12.8097 k = 0.5000 0.0085 0.6004 ( 6644 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5043 -5.5008 -1.9338 -1.9143 -1.9066 -1.7208 -1.3283 -1.2765 -1.2381 -1.2038 -1.0339 -0.9434 1.9520 2.8327 3.2524 4.6333 4.8702 4.9634 9.9665 11.2147 11.2405 11.4775 11.5265 11.6629 12.7963 12.8245 k = 0.5000 0.0170 0.5884 ( 6640 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5677 -5.5049 -5.5015 -1.9342 -1.9152 -1.9058 -1.7211 -1.3284 -1.2777 -1.2375 -1.2038 -1.0347 -0.9441 1.9535 2.8336 3.2519 4.6459 4.8383 5.0049 9.9561 11.1677 11.2132 11.4729 11.5764 11.6810 12.8106 12.8596 k = 0.5000 0.0255 0.5764 ( 6646 PWs) bands (ev): -22.9949 -22.9948 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5060 -5.5025 -1.9348 -1.9166 -1.9046 -1.7216 -1.3286 -1.2795 -1.2365 -1.2039 -1.0360 -0.9452 1.9561 2.8342 3.2522 4.6664 4.8084 5.0509 9.9392 11.0839 11.2101 11.4480 11.6292 11.7239 12.8399 12.9100 k = 0.5000 0.0340 0.5643 ( 6638 PWs) bands (ev): -22.9949 -22.9949 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5679 -19.5678 -19.5676 -5.5074 -5.5040 -1.9355 -1.9181 -1.9033 -1.7224 -1.3288 -1.2819 -1.2352 -1.2041 -1.0378 -0.9467 1.9595 2.8335 3.2549 4.6940 4.7822 5.0997 9.9161 10.9960 11.2048 11.4141 11.6659 11.7953 12.8833 12.9735 k = 0.5000 0.0425 0.5523 ( 6634 PWs) bands (ev): -22.9949 -22.9949 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5680 -19.5678 -19.5676 -5.5093 -5.5058 -1.9365 -1.9198 -1.9018 -1.7233 -1.3291 -1.2848 -1.2337 -1.2043 -1.0400 -0.9486 1.9637 2.8302 3.2618 4.7263 4.7622 5.1507 9.8873 10.9059 11.1972 11.3747 11.6987 11.8802 12.9392 13.0481 k = 0.5000 0.0509 0.5403 ( 6630 PWs) bands (ev): -22.9949 -22.9949 -22.9948 -22.9944 -19.5783 -19.5782 -19.5685 -19.5680 -19.5678 -19.5676 -5.5115 -5.5081 -1.9376 -1.9218 -1.9003 -1.7244 -1.3296 -1.2880 -1.2322 -1.2045 -1.0426 -0.9508 1.9686 2.8229 3.2748 4.7358 4.7755 5.2036 9.8534 10.8144 11.1875 11.3322 11.7348 11.9704 13.0059 13.1320 k = 0.5000 0.0594 0.5283 ( 6628 PWs) bands (ev): -22.9950 -22.9949 -22.9948 -22.9944 -19.5784 -19.5782 -19.5686 -19.5681 -19.5678 -19.5675 -5.5141 -5.5107 -1.9389 -1.9238 -1.8986 -1.7257 -1.3301 -1.2916 -1.2306 -1.2048 -1.0455 -0.9535 1.9740 2.8107 3.2952 4.7244 4.8198 5.2579 9.8147 10.7218 11.1763 11.2887 11.7759 12.0630 13.0816 13.2236 k = 0.5000 0.0679 0.5163 ( 6626 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5681 -19.5677 -19.5675 -5.5170 -5.5136 -1.9403 -1.9261 -1.8969 -1.7272 -1.3307 -1.2955 -1.2290 -1.2052 -1.0485 -0.9565 1.9798 2.7935 3.3237 4.7160 4.8705 5.3134 9.7717 10.6281 11.1645 11.2458 11.8217 12.1570 13.1647 13.3215 k = 0.5000 0.0764 0.5043 ( 6630 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5682 -19.5677 -19.5675 -5.5202 -5.5169 -1.9418 -1.9284 -1.8950 -1.7289 -1.3314 -1.2996 -1.2274 -1.2055 -1.0517 -0.9597 1.9858 2.7716 3.3605 4.7123 4.9256 5.3698 9.7245 10.5332 11.1526 11.2053 11.8715 12.2517 13.2537 13.4241 k = 0.5000 0.0849 0.4923 ( 6630 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5782 -19.5687 -19.5682 -19.5677 -19.5675 -5.5236 -5.5204 -1.9434 -1.9309 -1.8931 -1.7307 -1.3323 -1.3038 -1.2259 -1.2059 -1.0550 -0.9633 1.9918 2.7456 3.4051 4.7134 4.9843 5.4268 9.6733 10.4372 11.1400 11.1700 11.9238 12.3463 13.3469 13.5296 k = 0.5000 0.0934 0.4803 ( 6622 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5687 -19.5683 -19.5676 -19.5675 -5.5274 -5.5242 -1.9451 -1.9335 -1.8911 -1.7327 -1.3332 -1.3081 -1.2244 -1.2063 -1.0582 -0.9671 1.9978 2.7164 3.4569 4.7195 5.0460 5.4842 9.6183 10.3398 11.1210 11.1471 11.9772 12.4400 13.4421 13.6348 k = 0.5000 0.1019 0.4683 ( 6628 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5687 -19.5684 -19.5676 -19.5675 -5.5313 -5.5282 -1.9469 -1.9362 -1.8890 -1.7350 -1.3343 -1.3126 -1.2230 -1.2068 -1.0614 -0.9711 2.0034 2.6849 3.5152 4.7305 5.1103 5.5418 9.5594 10.2409 11.0957 11.1384 12.0301 12.5315 13.5363 13.7301 k = 0.5000 0.1104 0.4563 ( 6626 PWs) bands (ev): -22.9950 -22.9950 -22.9947 -22.9945 -19.5784 -19.5783 -19.5688 -19.5684 -19.5676 -19.5674 -5.5354 -5.5324 -1.9487 -1.9389 -1.8868 -1.7373 -1.3356 -1.3170 -1.2217 -1.2072 -1.0644 -0.9753 2.0088 2.6517 3.5792 4.7463 5.1769 5.5993 9.4965 10.1404 11.0728 11.1361 12.0803 12.6187 13.6233 13.7650 k = 0.5000 0.1189 0.4443 ( 6620 PWs) bands (ev): -22.9950 -22.9950 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5685 -19.5676 -19.5674 -5.5397 -5.5368 -1.9505 -1.9417 -1.8845 -1.7399 -1.3370 -1.3215 -1.2205 -1.2077 -1.0672 -0.9796 2.0137 2.6175 3.6484 4.7667 5.2454 5.6567 9.4297 10.0381 11.0553 11.1384 12.1258 12.6982 13.6812 13.6926 k = 0.5000 0.1274 0.4323 ( 6610 PWs) bands (ev): -22.9950 -22.9950 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5685 -19.5675 -19.5674 -5.5441 -5.5412 -1.9524 -1.9445 -1.8821 -1.7426 -1.3386 -1.3259 -1.2193 -1.2081 -1.0698 -0.9841 2.0182 2.5828 3.7221 4.7912 5.3157 5.7136 9.3589 9.9338 11.0442 11.1451 12.1638 12.7639 13.5801 13.7167 k = 0.5000 0.1358 0.4203 ( 6608 PWs) bands (ev): -22.9950 -22.9950 -22.9947 -22.9945 -19.5785 -19.5783 -19.5689 -19.5686 -19.5675 -19.5674 -5.5485 -5.5457 -1.9543 -1.9473 -1.8796 -1.7454 -1.3404 -1.3302 -1.2182 -1.2085 -1.0721 -0.9886 2.0222 2.5481 3.7998 4.8194 5.3876 5.7702 9.2840 9.8273 11.0397 11.1563 12.1916 12.8055 13.4980 13.6928 k = 0.5000 0.1443 0.4082 ( 6602 PWs) bands (ev): -22.9950 -22.9950 -22.9947 -22.9945 -19.5785 -19.5784 -19.5689 -19.5686 -19.5675 -19.5674 -5.5530 -5.5503 -1.9562 -1.9501 -1.8769 -1.7485 -1.3424 -1.3343 -1.2171 -1.2089 -1.0741 -0.9932 2.0257 2.5136 3.8808 4.8509 5.4611 5.8263 9.2051 9.7186 11.0422 11.1721 12.2065 12.8105 13.4539 13.6423 k = 0.5000 0.1528 0.3962 ( 6606 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9945 -19.5785 -19.5784 -19.5689 -19.5687 -19.5675 -19.5674 -5.5574 -5.5549 -1.9581 -1.9528 -1.8742 -1.7516 -1.3446 -1.3381 -1.2162 -1.2092 -1.0758 -0.9979 2.0288 2.4796 3.9646 4.8849 5.5360 5.8819 9.1224 9.6076 11.0519 11.1925 12.2066 12.7736 13.4533 13.5913 k = 0.5000 0.1613 0.3842 ( 6606 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5785 -19.5784 -19.5690 -19.5687 -19.5674 -19.5674 -5.5618 -5.5594 -1.9599 -1.9554 -1.8714 -1.7549 -1.3473 -1.3415 -1.2153 -1.2095 -1.0772 -1.0025 2.0315 2.4464 4.0507 4.9208 5.6125 5.9370 9.0360 9.4942 11.0686 11.2175 12.1912 12.7042 13.4844 13.5547 k = 0.5000 0.1698 0.3722 ( 6612 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5784 -19.5690 -19.5688 -19.5674 -19.5673 -5.5661 -5.5638 -1.9617 -1.9580 -1.8684 -1.7584 -1.3501 -1.3445 -1.2144 -1.2097 -1.0782 -1.0072 2.0339 2.4141 4.1383 4.9577 5.6907 5.9919 8.9460 9.3786 11.0921 11.2471 12.1619 12.6165 13.5113 13.5568 k = 0.5000 0.1783 0.3602 ( 6608 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5690 -19.5688 -19.5674 -19.5673 -5.5703 -5.5682 -1.9635 -1.9604 -1.8653 -1.7619 -1.3532 -1.3472 -1.2136 -1.2099 -1.0790 -1.0118 2.0362 2.3829 4.2268 4.9948 5.7704 6.0465 8.8531 9.2609 11.1223 11.2808 12.1217 12.5212 13.5095 13.6088 k = 0.5000 0.1868 0.3482 ( 6608 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5689 -19.5674 -19.5673 -5.5743 -5.5723 -1.9652 -1.9627 -1.8621 -1.7656 -1.3562 -1.3497 -1.2129 -1.2099 -1.0794 -1.0163 2.0384 2.3529 4.3156 5.0311 5.8519 6.1011 8.7575 9.1415 11.1587 11.3185 12.0742 12.4247 13.5116 13.6659 k = 0.5000 0.1953 0.3362 ( 6608 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5689 -19.5673 -19.5673 -5.5782 -5.5763 -1.9669 -1.9649 -1.8588 -1.7694 -1.3591 -1.3521 -1.2123 -1.2100 -1.0795 -1.0209 2.0407 2.3243 4.4040 5.0658 5.9349 6.1559 8.6601 9.0207 11.2008 11.3596 12.0234 12.3305 13.5183 13.7160 k = 0.5000 0.2038 0.3242 ( 6602 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5690 -19.5673 -19.5673 -5.5818 -5.5801 -1.9684 -1.9669 -1.8554 -1.7734 -1.3617 -1.3544 -1.2117 -1.2100 -1.0793 -1.0253 2.0431 2.2970 4.4911 5.0978 6.0194 6.2110 8.5615 8.8990 11.2478 11.4033 11.9726 12.2410 13.5256 13.7529 k = 0.5000 0.2123 0.3122 ( 6604 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5690 -19.5673 -19.5673 -5.5851 -5.5836 -1.9699 -1.9688 -1.8518 -1.7774 -1.3641 -1.3567 -1.2111 -1.2099 -1.0788 -1.0296 2.0459 2.2711 4.5761 5.1265 6.1049 6.2665 8.4629 8.7773 11.2988 11.4487 11.9245 12.1578 13.5293 13.7714 k = 0.5000 0.2208 0.3002 ( 6602 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5786 -19.5692 -19.5690 -19.5673 -19.5673 -5.5882 -5.5868 -1.9712 -1.9705 -1.8482 -1.7815 -1.3661 -1.3589 -1.2107 -1.2098 -1.0780 -1.0338 2.0492 2.2467 4.6584 5.1508 6.1909 6.3225 8.3655 8.6562 11.3526 11.4942 11.8816 12.0819 13.5265 13.7682 k = 0.5000 0.2292 0.2882 ( 6608 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5910 -5.5897 -1.9725 -1.9719 -1.8444 -1.7856 -1.3679 -1.3609 -1.2102 -1.2097 -1.0769 -1.0379 2.0531 2.2239 4.7370 5.1703 6.2763 6.3788 8.2710 8.5371 11.4078 11.5376 11.8461 12.0143 13.5156 13.7433 k = 0.5000 0.2377 0.2762 ( 6604 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5934 -5.5923 -1.9736 -1.9732 -1.8406 -1.7899 -1.3693 -1.3629 -1.2099 -1.2095 -1.0756 -1.0419 2.0577 2.2025 4.8111 5.1841 6.3598 6.4347 8.1815 8.4212 11.4623 11.5760 11.8203 11.9559 13.4969 13.7003 k = 0.5000 0.2462 0.2642 ( 6600 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5955 -5.5946 -1.9745 -1.9743 -1.8366 -1.7941 -1.3704 -1.3647 -1.2096 -1.2094 -1.0740 -1.0457 2.0631 2.1828 4.8800 5.1919 6.4392 6.4895 8.0997 8.3105 11.5135 11.6054 11.8070 11.9078 13.4726 13.6456 k = 0.5000 0.2547 0.2522 ( 6596 PWs) bands (ev): -22.9952 -22.9952 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5673 -19.5672 -5.5972 -5.5965 -1.9753 -1.9752 -1.8326 -1.7985 -1.3711 -1.3664 -1.2094 -1.2092 -1.0721 -1.0494 2.0695 2.1645 4.9430 5.1931 6.5117 6.5414 8.0288 8.2071 11.5579 11.6232 11.8068 11.8713 13.4465 13.5860 k = 0.5000 0.2632 0.2401 ( 6592 PWs) bands (ev): -22.9952 -22.9952 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5672 -19.5672 -5.5985 -5.5980 -1.9759 -1.9759 -1.8285 -1.8028 -1.3715 -1.3679 -1.2092 -1.2091 -1.0700 -1.0529 2.0769 2.1477 4.9996 5.1875 6.5739 6.5882 7.9730 8.1141 11.5917 11.6311 11.8160 11.8480 13.4232 13.5282 k = 0.5000 0.2717 0.2281 ( 6584 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5672 -19.5672 -5.5994 -5.5991 -1.9764 -1.9764 -1.8243 -1.8071 -1.3716 -1.3691 -1.2090 -1.2090 -1.0677 -1.0563 2.0854 2.1325 5.0493 5.1746 6.6218 6.6265 7.9367 8.0352 11.6129 11.6334 11.8273 11.8377 13.4073 13.4775 k = 0.5000 0.2802 0.2161 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5672 -19.5672 -5.6000 -5.5998 -1.9767 -1.9767 -1.8200 -1.8115 -1.3714 -1.3702 -1.2090 -1.2090 -1.0652 -1.0594 2.0952 2.1186 5.0918 5.1545 6.6517 6.6523 7.9238 7.9746 11.6238 11.6327 11.8352 11.8366 13.4030 13.4382 k = 0.5000 0.2887 0.2041 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5672 -19.5672 -5.6001 -5.6001 -1.9768 -1.9768 -1.8158 -1.8158 -1.3709 -1.3709 -1.2089 -1.2089 -1.0624 -1.0624 2.1062 2.1062 5.1269 5.1269 6.6617 6.6617 7.9365 7.9365 11.6295 11.6295 11.8376 11.8376 13.4130 13.4130 k = 0.5000 0.2887 0.2041 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5672 -19.5672 -5.6001 -5.6001 -1.9768 -1.9768 -1.8158 -1.8158 -1.3709 -1.3709 -1.2089 -1.2089 -1.0624 -1.0624 2.1062 2.1062 5.1269 5.1269 6.6617 6.6617 7.9365 7.9365 11.6295 11.6295 11.8376 11.8376 13.4130 13.4130 k = 0.4957 0.2862 0.2182 ( 6586 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5787 -19.5692 -19.5692 -19.5672 -19.5672 -5.5999 -5.5998 -1.9767 -1.9767 -1.8201 -1.8114 -1.3714 -1.3701 -1.2090 -1.2090 -1.0652 -1.0594 2.0950 2.1188 5.0912 5.1549 6.6514 6.6520 7.9238 7.9754 11.6237 11.6326 11.8356 11.8360 13.4030 13.4387 k = 0.4914 0.2837 0.2323 ( 6588 PWs) bands (ev): -22.9952 -22.9952 -22.9946 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5672 -19.5672 -5.5994 -5.5990 -1.9764 -1.9764 -1.8244 -1.8070 -1.3716 -1.3691 -1.2090 -1.2090 -1.0678 -1.0562 2.0852 2.1329 5.0479 5.1751 6.6208 6.6252 7.9375 8.0374 11.6133 11.6322 11.8312 11.8339 13.4076 13.4789 k = 0.4871 0.2812 0.2464 ( 6592 PWs) bands (ev): -22.9952 -22.9952 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5672 -19.5672 -5.5985 -5.5979 -1.9759 -1.9759 -1.8286 -1.8026 -1.3715 -1.3678 -1.2092 -1.2091 -1.0701 -1.0528 2.0765 2.1485 4.9971 5.1879 6.5722 6.5853 7.9753 8.1180 11.5951 11.6243 11.8294 11.8367 13.4241 13.5307 k = 0.4828 0.2787 0.2604 ( 6598 PWs) bands (ev): -22.9952 -22.9952 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5692 -19.5673 -19.5673 -5.5971 -5.5964 -1.9753 -1.9751 -1.8328 -1.7982 -1.3711 -1.3663 -1.2094 -1.2092 -1.0722 -1.0492 2.0691 2.1656 4.9393 5.1932 6.5095 6.5365 8.0330 8.2128 11.5670 11.6043 11.8371 11.8492 13.4479 13.5898 k = 0.4784 0.2762 0.2745 ( 6598 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5953 -5.5944 -1.9746 -1.9741 -1.8369 -1.7938 -1.3703 -1.3646 -1.2096 -1.2094 -1.0741 -1.0455 2.0627 2.1842 4.8748 5.1914 6.4370 6.4821 8.1061 8.3177 11.5301 11.5713 11.8579 11.8731 13.4738 13.6502 k = 0.4741 0.2737 0.2886 ( 6598 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5787 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5932 -5.5921 -1.9736 -1.9729 -1.8409 -1.7895 -1.3692 -1.3627 -1.2100 -1.2095 -1.0757 -1.0415 2.0572 2.2045 4.8043 5.1828 6.3584 6.4245 8.1904 8.4292 11.4873 11.5283 11.8913 11.9078 13.4965 13.7052 k = 0.4698 0.2713 0.3027 ( 6599 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5786 -19.5692 -19.5691 -19.5673 -19.5673 -5.5907 -5.5894 -1.9726 -1.9715 -1.8448 -1.7852 -1.3677 -1.3607 -1.2103 -1.2096 -1.0770 -1.0375 2.0526 2.2263 4.7283 5.1678 6.2769 6.3656 8.2822 8.5446 11.4426 11.4795 11.9354 11.9522 13.5115 13.7472 k = 0.4655 0.2688 0.3167 ( 6606 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5786 -19.5692 -19.5690 -19.5673 -19.5673 -5.5879 -5.5864 -1.9715 -1.9698 -1.8486 -1.7810 -1.3659 -1.3586 -1.2108 -1.2097 -1.0781 -1.0333 2.0488 2.2497 4.6477 5.1469 6.1946 6.3064 8.3787 8.6612 11.3990 11.4283 11.9885 12.0050 13.5156 13.7692 k = 0.4612 0.2663 0.3308 ( 6606 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5690 -19.5673 -19.5673 -5.5847 -5.5831 -1.9703 -1.9679 -1.8523 -1.7768 -1.3637 -1.3564 -1.2113 -1.2098 -1.0789 -1.0290 2.0455 2.2746 4.5631 5.1204 6.1134 6.2478 8.4773 8.7769 11.3597 11.3775 12.0496 12.0652 13.5075 13.7668 k = 0.4569 0.2638 0.3449 ( 6602 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5690 -19.5673 -19.5673 -5.5813 -5.5795 -1.9690 -1.9658 -1.8559 -1.7728 -1.3613 -1.3542 -1.2119 -1.2098 -1.0794 -1.0246 2.0427 2.3011 4.4754 5.0891 6.0343 6.1903 8.5759 8.8892 11.3273 11.3290 12.1178 12.1320 13.4875 13.7397 k = 0.4526 0.2613 0.3590 ( 6608 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5689 -19.5673 -19.5673 -5.5776 -5.5757 -1.9677 -1.9635 -1.8593 -1.7689 -1.3585 -1.3519 -1.2125 -1.2098 -1.0796 -1.0201 2.0401 2.3290 4.3854 5.0535 5.9583 6.1340 8.6724 8.9960 11.2846 11.3043 12.1923 12.2044 13.4573 13.6906 k = 0.4483 0.2588 0.3731 ( 6609 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5785 -19.5691 -19.5689 -19.5674 -19.5673 -5.5736 -5.5716 -1.9663 -1.9609 -1.8626 -1.7651 -1.3554 -1.3496 -1.2131 -1.2097 -1.0795 -1.0155 2.0378 2.3584 4.2939 5.0146 5.8859 6.0792 8.7650 9.0949 11.2453 11.2930 12.2725 12.2817 13.4192 13.6240 k = 0.4440 0.2563 0.3871 ( 6609 PWs) bands (ev): -22.9951 -22.9951 -22.9947 -22.9946 -19.5786 -19.5784 -19.5690 -19.5688 -19.5674 -19.5673 -5.5695 -5.5673 -1.9649 -1.9582 -1.8658 -1.7614 -1.3521 -1.3473 -1.2139 -1.2096 -1.0790 -1.0109 2.0355 2.3890 4.2015 4.9730 5.8172 6.0261 8.8522 9.1837 11.2120 11.2957 12.3577 12.3626 13.3760 13.5449 k = 0.4397 0.2538 0.4012 ( 6613 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5786 -19.5784 -19.5690 -19.5688 -19.5674 -19.5673 -5.5653 -5.5629 -1.9635 -1.9552 -1.8689 -1.7579 -1.3485 -1.3451 -1.2146 -1.2094 -1.0783 -1.0062 2.0330 2.4208 4.1092 4.9299 5.7525 5.9746 8.9322 9.2606 11.1851 11.3138 12.4459 12.4473 13.3307 13.4578 k = 0.4353 0.2513 0.4153 ( 6620 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9946 -19.5785 -19.5784 -19.5690 -19.5687 -19.5674 -19.5674 -5.5609 -5.5585 -1.9622 -1.9521 -1.8718 -1.7545 -1.3447 -1.3429 -1.2154 -1.2091 -1.0773 -1.0015 2.0303 2.4537 4.0175 4.8860 5.6916 5.9250 9.0040 9.3241 11.1645 11.3483 12.5292 12.5404 13.2863 13.3677 k = 0.4310 0.2489 0.4294 ( 6620 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9945 -19.5785 -19.5784 -19.5689 -19.5687 -19.5675 -19.5674 -5.5564 -5.5539 -1.9608 -1.9488 -1.8746 -1.7513 -1.3408 -1.3408 -1.2162 -1.2088 -1.0760 -0.9968 2.0273 2.4873 3.9274 4.8423 5.6345 5.8771 9.0666 9.3738 11.1494 11.3990 12.6088 12.6359 13.2462 13.2806 k = 0.4267 0.2464 0.4434 ( 6628 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9945 -19.5785 -19.5784 -19.5689 -19.5686 -19.5675 -19.5674 -5.5520 -5.5493 -1.9595 -1.9454 -1.8773 -1.7483 -1.3389 -1.3369 -1.2171 -1.2084 -1.0743 -0.9922 2.0238 2.5214 3.8394 4.7997 5.5809 5.8312 9.1193 9.4098 11.1386 11.4642 12.6770 12.7320 13.2062 13.2141 k = 0.4224 0.2439 0.4575 ( 6630 PWs) bands (ev): -22.9951 -22.9950 -22.9947 -22.9945 -19.5785 -19.5783 -19.5689 -19.5686 -19.5675 -19.5674 -5.5475 -5.5448 -1.9583 -1.9419 -1.8798 -1.7455 -1.3370 -1.3328 -1.2180 -1.2080 -1.0724 -0.9877 2.0199 2.5557 3.7545 4.7590 5.5308 5.7872 9.1622 9.4332 11.1300 11.5408 12.7202 12.8259 13.1607 13.1952 k = 0.4181 0.2414 0.4716 ( 6624 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5685 -19.5675 -19.5674 -5.5431 -5.5403 -1.9571 -1.9383 -1.8821 -1.7429 -1.3353 -1.3287 -1.2189 -1.2075 -1.0703 -0.9833 2.0154 2.5896 3.6735 4.7209 5.4839 5.7453 9.1956 9.4458 11.1211 11.6237 12.7248 12.9122 13.1613 13.1964 k = 0.4138 0.2389 0.4857 ( 6627 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5785 -19.5783 -19.5688 -19.5684 -19.5676 -19.5674 -5.5388 -5.5359 -1.9560 -1.9347 -1.8843 -1.7406 -1.3336 -1.3247 -1.2199 -1.2070 -1.0679 -0.9791 2.0105 2.6224 3.5976 4.6861 5.4402 5.7056 9.2201 9.4492 11.1094 11.7049 12.6986 12.9830 13.2050 13.2269 k = 0.4095 0.2364 0.4998 ( 6623 PWs) bands (ev): -22.9951 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5688 -19.5684 -19.5676 -19.5674 -5.5347 -5.5317 -1.9550 -1.9310 -1.8863 -1.7385 -1.3322 -1.3208 -1.2209 -1.2064 -1.0653 -0.9751 2.0051 2.6531 3.5280 4.6549 5.3996 5.6681 9.2369 9.4454 11.0923 11.7729 12.6694 13.0355 13.2725 13.2902 k = 0.4052 0.2339 0.5138 ( 6625 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5688 -19.5683 -19.5676 -19.5674 -5.5307 -5.5277 -1.9541 -1.9275 -1.8880 -1.7366 -1.3308 -1.3170 -1.2219 -1.2058 -1.0626 -0.9714 1.9994 2.6805 3.4663 4.6277 5.3621 5.6329 9.2470 9.4362 11.0678 11.8132 12.6633 13.0785 13.3484 13.3769 k = 0.4009 0.2314 0.5279 ( 6625 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5687 -19.5683 -19.5677 -19.5674 -5.5270 -5.5240 -1.9532 -1.9241 -1.8895 -1.7351 -1.3296 -1.3133 -1.2230 -1.2053 -1.0598 -0.9681 1.9937 2.7030 3.4143 4.6048 5.3275 5.6002 9.2517 9.4231 11.0347 11.8145 12.6965 13.1211 13.4230 13.4757 k = 0.3966 0.2289 0.5420 ( 6623 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9945 -19.5784 -19.5783 -19.5687 -19.5682 -19.5677 -19.5674 -5.5236 -5.5206 -1.9525 -1.9210 -1.8907 -1.7338 -1.3285 -1.3098 -1.2241 -1.2048 -1.0571 -0.9652 1.9879 2.7187 3.3743 4.5863 5.2962 5.5701 9.2521 9.4074 10.9928 11.7769 12.7700 13.1666 13.4901 13.5802 k = 0.3922 0.2265 0.5561 ( 6615 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5687 -19.5682 -19.5677 -19.5674 -5.5205 -5.5175 -1.9519 -1.9183 -1.8914 -1.7329 -1.3275 -1.3066 -1.2253 -1.2043 -1.0544 -0.9628 1.9826 2.7259 3.3480 4.5721 5.2680 5.5425 9.2492 9.3900 10.9423 11.7101 12.8732 13.2135 13.5447 13.6875 k = 0.3879 0.2240 0.5701 ( 6615 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5687 -19.5681 -19.5677 -19.5674 -5.5178 -5.5147 -1.9514 -1.9161 -1.8915 -1.7322 -1.3266 -1.3036 -1.2266 -1.2040 -1.0519 -0.9610 1.9779 2.7237 3.3366 4.5622 5.2431 5.5178 9.2441 9.3720 10.8843 11.6249 12.9928 13.2580 13.5849 13.7952 k = 0.3836 0.2215 0.5842 ( 6609 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5681 -19.5678 -19.5674 -5.5155 -5.5124 -1.9510 -1.9147 -1.8909 -1.7319 -1.3258 -1.3008 -1.2279 -1.2037 -1.0496 -0.9598 1.9742 2.7128 3.3398 4.5564 5.2217 5.4959 9.2375 9.3539 10.8198 11.5291 13.1161 13.2959 13.6139 13.9007 k = 0.3793 0.2190 0.5983 ( 6603 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5136 -5.5106 -1.9507 -1.9139 -1.8897 -1.7320 -1.3252 -1.2983 -1.2293 -1.2035 -1.0477 -0.9593 1.9718 2.6948 3.3558 4.5543 5.2040 5.4769 9.2301 9.3363 10.7501 11.4273 13.2290 13.3237 13.6421 13.9984 k = 0.3750 0.2165 0.6124 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9505 -1.9139 -1.8879 -1.7325 -1.3246 -1.2961 -1.2307 -1.2034 -1.0462 -0.9596 1.9712 2.6723 3.3823 4.5556 5.1902 5.4610 9.2225 9.3196 10.6765 11.3227 13.3129 13.3397 13.6863 14.0801 k = 0.6250-0.0722 0.4082 ( 6605 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5674 -5.5122 -5.5092 -1.9505 -1.9139 -1.8879 -1.7325 -1.3246 -1.2961 -1.2307 -1.2034 -1.0462 -0.9596 1.9712 2.6723 3.3823 4.5556 5.1902 5.4610 9.2225 9.3196 10.6765 11.3227 13.3129 13.3397 13.6863 14.0801 k = 0.6176-0.0849 0.4082 ( 6603 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5782 -19.5686 -19.5680 -19.5678 -19.5675 -5.5104 -5.5075 -1.9502 -1.9146 -1.8841 -1.7338 -1.3236 -1.2926 -1.2333 -1.2034 -1.0443 -0.9613 1.9726 2.6317 3.4372 4.5606 5.1727 5.4379 9.2094 9.2922 10.5448 11.1420 13.3629 13.4213 13.7887 14.2022 k = 0.6103-0.0976 0.4082 ( 6611 PWs) bands (ev): -22.9950 -22.9948 -22.9947 -22.9944 -19.5784 -19.5783 -19.5685 -19.5680 -19.5678 -19.5675 -5.5089 -5.5061 -1.9499 -1.9157 -1.8798 -1.7356 -1.3227 -1.2891 -1.2361 -1.2036 -1.0428 -0.9635 1.9756 2.5916 3.4959 4.5650 5.1609 5.4177 9.1962 9.2654 10.4077 10.9610 13.3982 13.5281 13.8986 14.3254 k = 0.6029-0.1104 0.4082 ( 6615 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5784 -19.5783 -19.5685 -19.5680 -19.5677 -19.5675 -5.5076 -5.5049 -1.9496 -1.9170 -1.8752 -1.7377 -1.3216 -1.2858 -1.2388 -1.2039 -1.0415 -0.9663 1.9800 2.5526 3.5573 4.5679 5.1554 5.4006 9.1832 9.2393 10.2677 10.7818 13.4438 13.6319 14.0157 14.4494 k = 0.5956-0.1231 0.4082 ( 6607 PWs) bands (ev): -22.9950 -22.9949 -22.9947 -22.9944 -19.5784 -19.5783 -19.5685 -19.5680 -19.5677 -19.5675 -5.5065 -5.5040 -1.9492 -1.9186 -1.8703 -1.7402 -1.3206 -1.2826 -1.2415 -1.2042 -1.0404 -0.9696 1.9856 2.5147 3.6206 4.5684 5.1566 5.3867 9.1706 9.2139 10.1272 10.6062 13.4981 13.7317 14.1393 14.5739 k = 0.5882-0.1358 0.4082 ( 6607 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5685 -19.5680 -19.5677 -19.5675 -5.5056 -5.5032 -1.9489 -1.9203 -1.8652 -1.7430 -1.3194 -1.2798 -1.2439 -1.2048 -1.0394 -0.9733 1.9924 2.4781 3.6850 4.5657 5.1646 5.3761 9.1585 9.1893 9.9882 10.4356 13.5594 13.8267 14.2688 14.6984 k = 0.5809-0.1486 0.4082 ( 6605 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5685 -19.5681 -19.5677 -19.5675 -5.5049 -5.5027 -1.9484 -1.9220 -1.8600 -1.7462 -1.3182 -1.2776 -1.2458 -1.2054 -1.0385 -0.9772 2.0003 2.4429 3.7497 4.5596 5.1790 5.3689 9.1472 9.1656 9.8527 10.2712 13.6260 13.9161 14.4033 14.8224 k = 0.5735-0.1613 0.4082 ( 6605 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5681 -19.5676 -19.5675 -5.5044 -5.5023 -1.9480 -1.9238 -1.8546 -1.7497 -1.3169 -1.2762 -1.2470 -1.2062 -1.0376 -0.9814 2.0092 2.4092 3.8139 4.5500 5.1989 5.3651 9.1368 9.1428 9.7227 10.1142 13.6966 13.9992 14.5419 14.9452 k = 0.5662-0.1741 0.4082 ( 6609 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5681 -19.5676 -19.5675 -5.5039 -5.5020 -1.9474 -1.9256 -1.8491 -1.7535 -1.3155 -1.2758 -1.2472 -1.2072 -1.0367 -0.9857 2.0190 2.3770 3.8769 4.5372 5.2230 5.3644 9.1209 9.1273 9.6001 9.9659 13.7695 14.0752 14.6837 15.0661 k = 0.5588-0.1868 0.4082 ( 6617 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5783 -19.5684 -19.5681 -19.5676 -19.5675 -5.5035 -5.5018 -1.9468 -1.9274 -1.8435 -1.7576 -1.3140 -1.2766 -1.2463 -1.2083 -1.0358 -0.9901 2.0298 2.3462 3.9381 4.5216 5.2501 5.3667 9.0998 9.1188 9.4866 9.8275 13.8435 14.1433 14.8277 15.1841 k = 0.5515-0.1995 0.4082 ( 6617 PWs) bands (ev): -22.9950 -22.9949 -22.9946 -22.9944 -19.5784 -19.5784 -19.5684 -19.5681 -19.5676 -19.5675 -5.5032 -5.5017 -1.9462 -1.9291 -1.8378 -1.7619 -1.3124 -1.2782 -1.2445 -1.2097 -1.0347 -0.9945 2.0415 2.3169 3.9969 4.5034 5.2785 5.3716 9.0795 9.1108 9.3844 9.7003 13.9171 14.2025 14.9726 15.2978 k = 0.5441-0.2123 0.4082 ( 6623 PWs) bands (ev): -22.9950 -22.9950 -22.9946 -22.9944 -19.5784 -19.5784 -19.5684 -19.5682 -19.5675 -19.5675 -5.5030 -5.5017 -1.9455 -1.9308 -1.8321 -1.7665 -1.3106 -1.2805 -1.2421 -1.2112 -1.0334 -0.9988 2.0541 2.2891 4.0528 4.4831 5.3069 5.3785 9.0599 9.1024 9.2961 9.5854 13.9891 14.2520 15.1171 15.4056 k = 0.5368-0.2250 0.4082 ( 6627 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9944 -19.5784 -19.5784 -19.5684 -19.5682 -19.5675 -19.5675 -5.5028 -5.5017 -1.9447 -1.9324 -1.8263 -1.7713 -1.3088 -1.2831 -1.2393 -1.2129 -1.0319 -1.0031 2.0676 2.2626 4.1055 4.4606 5.3337 5.3866 9.0409 9.0907 9.2264 9.4842 14.0579 14.2908 15.2594 15.5055 k = 0.5294-0.2377 0.4082 ( 6620 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9944 -19.5784 -19.5784 -19.5683 -19.5682 -19.5675 -19.5675 -5.5027 -5.5018 -1.9438 -1.9340 -1.8205 -1.7763 -1.3067 -1.2859 -1.2363 -1.2149 -1.0303 -1.0071 2.0821 2.2376 4.1547 4.4363 5.3577 5.3950 9.0229 9.0702 9.1821 9.3977 14.1222 14.3181 15.3967 15.5949 k = 0.5221-0.2505 0.4082 ( 6628 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9944 -19.5784 -19.5784 -19.5683 -19.5682 -19.5675 -19.5675 -5.5025 -5.5019 -1.9429 -1.9355 -1.8148 -1.7814 -1.3046 -1.2888 -1.2333 -1.2170 -1.0283 -1.0109 2.0976 2.2139 4.2005 4.4099 5.3779 5.4026 9.0066 9.0408 9.1645 9.3263 14.1805 14.3333 15.5250 15.6705 k = 0.5147-0.2632 0.4082 ( 6618 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5682 -19.5675 -19.5675 -5.5024 -5.5020 -1.9419 -1.9369 -1.8090 -1.7867 -1.3023 -1.2917 -1.2303 -1.2193 -1.0261 -1.0145 2.1142 2.1915 4.2427 4.3815 5.3935 5.4083 8.9933 9.0128 9.1645 9.2697 14.2315 14.3362 15.6369 15.7281 k = 0.5074-0.2759 0.4082 ( 6638 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5023 -5.5021 -1.9408 -1.9383 -1.8033 -1.7922 -1.2998 -1.2945 -1.2274 -1.2218 -1.0237 -1.0178 2.1318 2.1704 4.2817 4.3509 5.4042 5.4111 8.9851 8.9934 9.1756 9.2269 14.2736 14.3269 15.7203 15.7616 k = 0.5000-0.2887 0.4082 ( 6638 PWs) bands (ev): -22.9950 -22.9950 -22.9945 -22.9945 -19.5784 -19.5784 -19.5683 -19.5683 -19.5675 -19.5675 -5.5022 -5.5022 -1.9396 -1.9396 -1.7977 -1.7977 -1.2972 -1.2972 -1.2245 -1.2245 -1.0209 -1.0209 2.1505 2.1505 4.3177 4.3177 5.4099 5.4099 8.9844 8.9844 9.1961 9.1961 14.3058 14.3058 15.7621 15.7621 Writing output data file CdPo.save init_run : 3.48s CPU 13.64s WALL ( 1 calls) electrons : 511.65s CPU 517.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.57s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 511.61s CPU 517.51s WALL ( 1 calls) v_of_rho : 0.21s CPU 0.87s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.20s CPU 0.58s WALL ( 1 calls) newd : 0.42s CPU 0.74s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 316 calls) cegterg : 482.70s CPU 485.56s WALL ( 608 calls) Called by sum_band: Called by *egterg: h_psi : 325.63s CPU 331.82s WALL ( 10574 calls) s_psi : 13.10s CPU 13.35s WALL ( 10574 calls) g_psi : 0.76s CPU 0.90s WALL ( 9650 calls) cdiaghg : 87.64s CPU 85.81s WALL ( 9966 calls) cegterg:over : 36.41s CPU 33.73s WALL ( 9650 calls) cegterg:upda : 8.41s CPU 11.18s WALL ( 9650 calls) cegterg:last : 8.33s CPU 9.27s WALL ( 2165 calls) Called by h_psi: h_psi:vloc : 299.41s CPU 304.35s WALL ( 10574 calls) h_psi:vnl : 25.92s CPU 26.71s WALL ( 10574 calls) add_vuspsi : 7.37s CPU 10.43s WALL ( 10574 calls) General routines calbec : 18.50s CPU 16.13s WALL ( 10574 calls) fft : 0.52s CPU 1.30s WALL ( 19 calls) ffts : 0.05s CPU 0.06s WALL ( 4 calls) fftw : 281.16s CPU 283.42s WALL ( 893372 calls) interpolate : 0.11s CPU 0.13s WALL ( 4 calls) davcio : 0.04s CPU 1.26s WALL ( 632 calls) Parallel routines fft_scatter : 150.89s CPU 151.93s WALL ( 893395 calls) PWSCF : 9m17.93s CPU 10m28.21s WALL This run was terminated on: 11:17:55 24Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=