Program PWSCF v.5.1.1 starts on 24Aug2015 at 11: 6:21 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: ./GaP.save/ file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 13 4 356 220 37 Max 20 14 5 358 233 39 Sum 871 649 199 17153 10849 1807 bravais-lattice index = 14 lattice parameter (alat) = 7.2836 a.u. unit-cell volume = 273.2230 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.283566 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) P 5.00 30.97380 P( 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= 385 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0086207 -0.0049772 0.0070388), wk = 0.0025974 k( 3) = ( 0.0172414 -0.0099543 0.0140775), wk = 0.0025974 k( 4) = ( 0.0258621 -0.0149315 0.0211163), wk = 0.0025974 k( 5) = ( 0.0344828 -0.0199086 0.0281551), wk = 0.0025974 k( 6) = ( 0.0431035 -0.0248858 0.0351938), wk = 0.0025974 k( 7) = ( 0.0517241 -0.0298629 0.0422326), wk = 0.0025974 k( 8) = ( 0.0603448 -0.0348401 0.0492713), wk = 0.0025974 k( 9) = ( 0.0689655 -0.0398173 0.0563101), wk = 0.0025974 k( 10) = ( 0.0775862 -0.0447944 0.0633489), wk = 0.0025974 k( 11) = ( 0.0862069 -0.0497716 0.0703876), wk = 0.0025974 k( 12) = ( 0.0948276 -0.0547487 0.0774264), wk = 0.0025974 k( 13) = ( 0.1034483 -0.0597259 0.0844652), wk = 0.0025974 k( 14) = ( 0.1120690 -0.0647030 0.0915039), wk = 0.0025974 k( 15) = ( 0.1206897 -0.0696802 0.0985427), wk = 0.0025974 k( 16) = ( 0.1293103 -0.0746574 0.1055815), wk = 0.0025974 k( 17) = ( 0.1379310 -0.0796345 0.1126202), wk = 0.0025974 k( 18) = ( 0.1465517 -0.0846117 0.1196590), wk = 0.0025974 k( 19) = ( 0.1551724 -0.0895888 0.1266977), wk = 0.0025974 k( 20) = ( 0.1637931 -0.0945660 0.1337365), wk = 0.0025974 k( 21) = ( 0.1724138 -0.0995431 0.1407753), wk = 0.0025974 k( 22) = ( 0.1810345 -0.1045203 0.1478140), wk = 0.0025974 k( 23) = ( 0.1896552 -0.1094975 0.1548528), wk = 0.0025974 k( 24) = ( 0.1982759 -0.1144746 0.1618916), wk = 0.0025974 k( 25) = ( 0.2068966 -0.1194518 0.1689303), wk = 0.0025974 k( 26) = ( 0.2155172 -0.1244289 0.1759691), wk = 0.0025974 k( 27) = ( 0.2241379 -0.1294061 0.1830079), wk = 0.0025974 k( 28) = ( 0.2327586 -0.1343833 0.1900466), wk = 0.0025974 k( 29) = ( 0.2413793 -0.1393604 0.1970854), wk = 0.0025974 k( 30) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025974 k( 31) = ( 0.2586207 -0.1493147 0.2111629), wk = 0.0025974 k( 32) = ( 0.2672414 -0.1542919 0.2182017), wk = 0.0025974 k( 33) = ( 0.2758621 -0.1592690 0.2252404), wk = 0.0025974 k( 34) = ( 0.2844828 -0.1642462 0.2322792), wk = 0.0025974 k( 35) = ( 0.2931034 -0.1692234 0.2393180), wk = 0.0025974 k( 36) = ( 0.3017241 -0.1742005 0.2463567), wk = 0.0025974 k( 37) = ( 0.3103448 -0.1791777 0.2533955), wk = 0.0025974 k( 38) = ( 0.3189655 -0.1841548 0.2604343), wk = 0.0025974 k( 39) = ( 0.3275862 -0.1891320 0.2674730), wk = 0.0025974 k( 40) = ( 0.3362069 -0.1941091 0.2745118), wk = 0.0025974 k( 41) = ( 0.3448276 -0.1990863 0.2815505), wk = 0.0025974 k( 42) = ( 0.3534483 -0.2040635 0.2885893), wk = 0.0025974 k( 43) = ( 0.3620690 -0.2090406 0.2956281), wk = 0.0025974 k( 44) = ( 0.3706897 -0.2140178 0.3026668), wk = 0.0025974 k( 45) = ( 0.3793103 -0.2189949 0.3097056), wk = 0.0025974 k( 46) = ( 0.3879310 -0.2239721 0.3167444), wk = 0.0025974 k( 47) = ( 0.3965517 -0.2289492 0.3237831), wk = 0.0025974 k( 48) = ( 0.4051724 -0.2339264 0.3308219), wk = 0.0025974 k( 49) = ( 0.4137931 -0.2389036 0.3378607), wk = 0.0025974 k( 50) = ( 0.4224138 -0.2438807 0.3448994), wk = 0.0025974 k( 51) = ( 0.4310345 -0.2488579 0.3519382), wk = 0.0025974 k( 52) = ( 0.4396552 -0.2538350 0.3589769), wk = 0.0025974 k( 53) = ( 0.4482759 -0.2588122 0.3660157), wk = 0.0025974 k( 54) = ( 0.4568966 -0.2637893 0.3730545), wk = 0.0025974 k( 55) = ( 0.4655172 -0.2687665 0.3800932), wk = 0.0025974 k( 56) = ( 0.4741379 -0.2737437 0.3871320), wk = 0.0025974 k( 57) = ( 0.4827586 -0.2787208 0.3941708), wk = 0.0025974 k( 58) = ( 0.4913793 -0.2836980 0.4012095), wk = 0.0025974 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 k( 61) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0025974 k( 62) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0025974 k( 63) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0025974 k( 64) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0025974 k( 65) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0025974 k( 66) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0025974 k( 67) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0025974 k( 68) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0025974 k( 69) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0025974 k( 70) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0025974 k( 71) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0025974 k( 72) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0025974 k( 73) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0025974 k( 74) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0025974 k( 75) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0025974 k( 76) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0025974 k( 77) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0025974 k( 78) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0025974 k( 79) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0025974 k( 80) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0025974 k( 81) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0025974 k( 82) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0025974 k( 83) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0025974 k( 84) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0025974 k( 85) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0025974 k( 86) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0025974 k( 87) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0025974 k( 88) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0025974 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 90) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 91) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025974 k( 92) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025974 k( 93) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025974 k( 94) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025974 k( 95) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025974 k( 96) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025974 k( 97) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025974 k( 98) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025974 k( 99) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025974 k( 100) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025974 k( 101) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025974 k( 102) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025974 k( 103) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025974 k( 104) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025974 k( 105) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025974 k( 106) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025974 k( 107) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025974 k( 108) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025974 k( 109) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025974 k( 110) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025974 k( 111) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 112) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 113) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025974 k( 114) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025974 k( 115) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025974 k( 116) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025974 k( 117) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025974 k( 118) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025974 k( 119) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025974 k( 120) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025974 k( 121) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025974 k( 122) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025974 k( 123) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025974 k( 124) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025974 k( 125) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025974 k( 126) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025974 k( 127) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025974 k( 128) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025974 k( 129) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025974 k( 130) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025974 k( 131) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025974 k( 132) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025974 k( 133) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025974 k( 134) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025974 k( 135) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025974 k( 136) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025974 k( 137) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025974 k( 138) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025974 k( 139) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025974 k( 140) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025974 k( 141) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025974 k( 142) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025974 k( 143) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025974 k( 144) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025974 k( 145) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025974 k( 146) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025974 k( 147) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025974 k( 148) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025974 k( 149) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025974 k( 150) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025974 k( 151) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025974 k( 152) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025974 k( 153) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025974 k( 154) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025974 k( 155) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025974 k( 156) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025974 k( 157) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025974 k( 158) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025974 k( 159) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025974 k( 160) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025974 k( 161) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025974 k( 162) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025974 k( 163) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025974 k( 164) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025974 k( 165) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025974 k( 166) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025974 k( 167) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025974 k( 168) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025974 k( 169) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025974 k( 170) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025974 k( 171) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025974 k( 172) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025974 k( 173) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025974 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 176) = ( 0.0100000 0.0057735 0.0040825), wk = 0.0025974 k( 177) = ( 0.0200000 0.0115470 0.0081650), wk = 0.0025974 k( 178) = ( 0.0300000 0.0173205 0.0122474), wk = 0.0025974 k( 179) = ( 0.0400000 0.0230940 0.0163299), wk = 0.0025974 k( 180) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0025974 k( 181) = ( 0.0600000 0.0346410 0.0244949), wk = 0.0025974 k( 182) = ( 0.0700000 0.0404145 0.0285774), wk = 0.0025974 k( 183) = ( 0.0800000 0.0461880 0.0326599), wk = 0.0025974 k( 184) = ( 0.0900000 0.0519615 0.0367423), wk = 0.0025974 k( 185) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0025974 k( 186) = ( 0.1100000 0.0635085 0.0449073), wk = 0.0025974 k( 187) = ( 0.1200000 0.0692820 0.0489898), wk = 0.0025974 k( 188) = ( 0.1300000 0.0750555 0.0530723), wk = 0.0025974 k( 189) = ( 0.1400000 0.0808290 0.0571548), wk = 0.0025974 k( 190) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0025974 k( 191) = ( 0.1600000 0.0923760 0.0653197), wk = 0.0025974 k( 192) = ( 0.1700000 0.0981495 0.0694022), wk = 0.0025974 k( 193) = ( 0.1800000 0.1039230 0.0734847), wk = 0.0025974 k( 194) = ( 0.1900000 0.1096966 0.0775672), wk = 0.0025974 k( 195) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0025974 k( 196) = ( 0.2100000 0.1212436 0.0857321), wk = 0.0025974 k( 197) = ( 0.2200000 0.1270171 0.0898146), wk = 0.0025974 k( 198) = ( 0.2300000 0.1327906 0.0938971), wk = 0.0025974 k( 199) = ( 0.2400000 0.1385641 0.0979796), wk = 0.0025974 k( 200) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0025974 k( 201) = ( 0.2600000 0.1501111 0.1061446), wk = 0.0025974 k( 202) = ( 0.2700000 0.1558846 0.1102270), wk = 0.0025974 k( 203) = ( 0.2800000 0.1616581 0.1143095), wk = 0.0025974 k( 204) = ( 0.2900000 0.1674316 0.1183920), wk = 0.0025974 k( 205) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0025974 k( 206) = ( 0.3100000 0.1789786 0.1265570), wk = 0.0025974 k( 207) = ( 0.3200000 0.1847521 0.1306395), wk = 0.0025974 k( 208) = ( 0.3300000 0.1905256 0.1347219), wk = 0.0025974 k( 209) = ( 0.3400000 0.1962991 0.1388044), wk = 0.0025974 k( 210) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0025974 k( 211) = ( 0.3600000 0.2078461 0.1469694), wk = 0.0025974 k( 212) = ( 0.3700000 0.2136196 0.1510519), wk = 0.0025974 k( 213) = ( 0.3800000 0.2193931 0.1551344), wk = 0.0025974 k( 214) = ( 0.3900000 0.2251666 0.1592168), wk = 0.0025974 k( 215) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0025974 k( 216) = ( 0.4100000 0.2367136 0.1673818), wk = 0.0025974 k( 217) = ( 0.4200000 0.2424871 0.1714643), wk = 0.0025974 k( 218) = ( 0.4300000 0.2482606 0.1755468), wk = 0.0025974 k( 219) = ( 0.4400000 0.2540341 0.1796292), wk = 0.0025974 k( 220) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0025974 k( 221) = ( 0.4600000 0.2655811 0.1877942), wk = 0.0025974 k( 222) = ( 0.4700000 0.2713546 0.1918767), wk = 0.0025974 k( 223) = ( 0.4800000 0.2771281 0.1959592), wk = 0.0025974 k( 224) = ( 0.4900000 0.2829016 0.2000417), wk = 0.0025974 k( 225) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 226) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 227) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025974 k( 228) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025974 k( 229) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025974 k( 230) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025974 k( 231) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025974 k( 232) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025974 k( 233) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025974 k( 234) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025974 k( 235) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025974 k( 236) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025974 k( 237) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025974 k( 238) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025974 k( 239) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025974 k( 240) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025974 k( 241) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025974 k( 242) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025974 k( 243) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025974 k( 244) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025974 k( 245) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025974 k( 246) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025974 k( 247) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025974 k( 248) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025974 k( 249) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025974 k( 250) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025974 k( 251) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025974 k( 252) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025974 k( 253) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025974 k( 254) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025974 k( 255) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025974 k( 256) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025974 k( 257) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025974 k( 258) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025974 k( 259) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025974 k( 260) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025974 k( 261) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025974 k( 262) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 263) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 264) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025974 k( 265) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025974 k( 266) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025974 k( 267) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025974 k( 268) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025974 k( 269) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025974 k( 270) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025974 k( 271) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025974 k( 272) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025974 k( 273) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025974 k( 274) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025974 k( 275) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025974 k( 276) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025974 k( 277) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025974 k( 278) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025974 k( 279) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025974 k( 280) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025974 k( 281) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025974 k( 282) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025974 k( 283) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025974 k( 284) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 285) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025974 k( 286) = ( 0.5000000 0.0070409 0.6024152), wk = 0.0025974 k( 287) = ( 0.5000000 0.0140817 0.5924579), wk = 0.0025974 k( 288) = ( 0.5000000 0.0211226 0.5825006), wk = 0.0025974 k( 289) = ( 0.5000000 0.0281634 0.5725433), wk = 0.0025974 k( 290) = ( 0.5000000 0.0352043 0.5625861), wk = 0.0025974 k( 291) = ( 0.5000000 0.0422451 0.5526288), wk = 0.0025974 k( 292) = ( 0.5000000 0.0492860 0.5426715), wk = 0.0025974 k( 293) = ( 0.5000000 0.0563269 0.5327142), wk = 0.0025974 k( 294) = ( 0.5000000 0.0633677 0.5227570), wk = 0.0025974 k( 295) = ( 0.5000000 0.0704086 0.5127997), wk = 0.0025974 k( 296) = ( 0.5000000 0.0774494 0.5028424), wk = 0.0025974 k( 297) = ( 0.5000000 0.0844903 0.4928851), wk = 0.0025974 k( 298) = ( 0.5000000 0.0915311 0.4829279), wk = 0.0025974 k( 299) = ( 0.5000000 0.0985720 0.4729706), wk = 0.0025974 k( 300) = ( 0.5000000 0.1056128 0.4630133), wk = 0.0025974 k( 301) = ( 0.5000000 0.1126537 0.4530560), wk = 0.0025974 k( 302) = ( 0.5000000 0.1196946 0.4430987), wk = 0.0025974 k( 303) = ( 0.5000000 0.1267354 0.4331415), wk = 0.0025974 k( 304) = ( 0.5000000 0.1337763 0.4231842), wk = 0.0025974 k( 305) = ( 0.5000000 0.1408171 0.4132269), wk = 0.0025974 k( 306) = ( 0.5000000 0.1478580 0.4032697), wk = 0.0025974 k( 307) = ( 0.5000000 0.1548989 0.3933124), wk = 0.0025974 k( 308) = ( 0.5000000 0.1619397 0.3833551), wk = 0.0025974 k( 309) = ( 0.5000000 0.1689806 0.3733978), wk = 0.0025974 k( 310) = ( 0.5000000 0.1760214 0.3634406), wk = 0.0025974 k( 311) = ( 0.5000000 0.1830623 0.3534833), wk = 0.0025974 k( 312) = ( 0.5000000 0.1901031 0.3435260), wk = 0.0025974 k( 313) = ( 0.5000000 0.1971440 0.3335687), wk = 0.0025974 k( 314) = ( 0.5000000 0.2041849 0.3236114), wk = 0.0025974 k( 315) = ( 0.5000000 0.2112257 0.3136542), wk = 0.0025974 k( 316) = ( 0.5000000 0.2182666 0.3036969), wk = 0.0025974 k( 317) = ( 0.5000000 0.2253074 0.2937396), wk = 0.0025974 k( 318) = ( 0.5000000 0.2323483 0.2837824), wk = 0.0025974 k( 319) = ( 0.5000000 0.2393891 0.2738251), wk = 0.0025974 k( 320) = ( 0.5000000 0.2464300 0.2638678), wk = 0.0025974 k( 321) = ( 0.5000000 0.2534709 0.2539105), wk = 0.0025974 k( 322) = ( 0.5000000 0.2605117 0.2439532), wk = 0.0025974 k( 323) = ( 0.5000000 0.2675526 0.2339960), wk = 0.0025974 k( 324) = ( 0.5000000 0.2745934 0.2240387), wk = 0.0025974 k( 325) = ( 0.5000000 0.2816343 0.2140814), wk = 0.0025974 k( 326) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 327) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025974 k( 328) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025974 k( 329) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025974 k( 330) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025974 k( 331) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025974 k( 332) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025974 k( 333) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025974 k( 334) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025974 k( 335) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025974 k( 336) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025974 k( 337) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025974 k( 338) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025974 k( 339) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025974 k( 340) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025974 k( 341) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025974 k( 342) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025974 k( 343) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025974 k( 344) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025974 k( 345) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025974 k( 346) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025974 k( 347) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025974 k( 348) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025974 k( 349) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025974 k( 350) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025974 k( 351) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025974 k( 352) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025974 k( 353) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025974 k( 354) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025974 k( 355) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025974 k( 356) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025974 k( 357) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025974 k( 358) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025974 k( 359) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025974 k( 360) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025974 k( 361) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025974 k( 362) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025974 k( 363) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025974 k( 364) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025974 k( 365) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025974 k( 366) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025974 k( 367) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025974 k( 368) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025974 k( 369) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025974 k( 370) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025974 k( 371) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025974 k( 372) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025974 k( 373) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025974 k( 374) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025974 k( 375) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025974 k( 376) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025974 k( 377) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025974 k( 378) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025974 k( 379) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025974 k( 380) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025974 k( 381) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025974 k( 382) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025974 k( 383) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025974 k( 384) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025974 k( 385) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025974 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 2) = ( 0.0086207 0.0000000 0.0086207), wk = 0.0025974 k( 3) = ( 0.0172414 0.0000000 0.0172414), wk = 0.0025974 k( 4) = ( 0.0258621 0.0000000 0.0258621), wk = 0.0025974 k( 5) = ( 0.0344828 0.0000000 0.0344828), wk = 0.0025974 k( 6) = ( 0.0431035 -0.0000000 0.0431035), wk = 0.0025974 k( 7) = ( 0.0517241 0.0000000 0.0517241), wk = 0.0025974 k( 8) = ( 0.0603448 0.0000000 0.0603448), wk = 0.0025974 k( 9) = ( 0.0689655 0.0000000 0.0689655), wk = 0.0025974 k( 10) = ( 0.0775862 0.0000000 0.0775862), wk = 0.0025974 k( 11) = ( 0.0862069 -0.0000000 0.0862069), wk = 0.0025974 k( 12) = ( 0.0948276 0.0000000 0.0948276), wk = 0.0025974 k( 13) = ( 0.1034483 0.0000000 0.1034483), wk = 0.0025974 k( 14) = ( 0.1120690 0.0000000 0.1120690), wk = 0.0025974 k( 15) = ( 0.1206897 0.0000000 0.1206897), wk = 0.0025974 k( 16) = ( 0.1293103 0.0000000 0.1293103), wk = 0.0025974 k( 17) = ( 0.1379310 0.0000000 0.1379310), wk = 0.0025974 k( 18) = ( 0.1465517 -0.0000000 0.1465517), wk = 0.0025974 k( 19) = ( 0.1551724 0.0000000 0.1551724), wk = 0.0025974 k( 20) = ( 0.1637931 -0.0000000 0.1637931), wk = 0.0025974 k( 21) = ( 0.1724138 -0.0000000 0.1724138), wk = 0.0025974 k( 22) = ( 0.1810345 0.0000000 0.1810345), wk = 0.0025974 k( 23) = ( 0.1896552 0.0000000 0.1896552), wk = 0.0025974 k( 24) = ( 0.1982759 0.0000000 0.1982759), wk = 0.0025974 k( 25) = ( 0.2068966 0.0000000 0.2068966), wk = 0.0025974 k( 26) = ( 0.2155172 0.0000000 0.2155172), wk = 0.0025974 k( 27) = ( 0.2241379 0.0000000 0.2241379), wk = 0.0025974 k( 28) = ( 0.2327586 0.0000000 0.2327586), wk = 0.0025974 k( 29) = ( 0.2413793 -0.0000000 0.2413793), wk = 0.0025974 k( 30) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025974 k( 31) = ( 0.2586207 0.0000000 0.2586207), wk = 0.0025974 k( 32) = ( 0.2672414 0.0000000 0.2672414), wk = 0.0025974 k( 33) = ( 0.2758621 -0.0000000 0.2758621), wk = 0.0025974 k( 34) = ( 0.2844828 0.0000000 0.2844828), wk = 0.0025974 k( 35) = ( 0.2931034 0.0000000 0.2931035), wk = 0.0025974 k( 36) = ( 0.3017241 0.0000000 0.3017241), wk = 0.0025974 k( 37) = ( 0.3103448 -0.0000000 0.3103448), wk = 0.0025974 k( 38) = ( 0.3189655 -0.0000000 0.3189655), wk = 0.0025974 k( 39) = ( 0.3275862 -0.0000000 0.3275862), wk = 0.0025974 k( 40) = ( 0.3362069 0.0000000 0.3362069), wk = 0.0025974 k( 41) = ( 0.3448276 -0.0000000 0.3448276), wk = 0.0025974 k( 42) = ( 0.3534483 -0.0000000 0.3534483), wk = 0.0025974 k( 43) = ( 0.3620690 -0.0000000 0.3620690), wk = 0.0025974 k( 44) = ( 0.3706897 -0.0000000 0.3706897), wk = 0.0025974 k( 45) = ( 0.3793103 0.0000000 0.3793103), wk = 0.0025974 k( 46) = ( 0.3879310 0.0000000 0.3879310), wk = 0.0025974 k( 47) = ( 0.3965517 0.0000000 0.3965517), wk = 0.0025974 k( 48) = ( 0.4051724 0.0000000 0.4051724), wk = 0.0025974 k( 49) = ( 0.4137931 0.0000000 0.4137931), wk = 0.0025974 k( 50) = ( 0.4224138 0.0000000 0.4224138), wk = 0.0025974 k( 51) = ( 0.4310345 0.0000000 0.4310345), wk = 0.0025974 k( 52) = ( 0.4396552 -0.0000000 0.4396552), wk = 0.0025974 k( 53) = ( 0.4482759 0.0000000 0.4482759), wk = 0.0025974 k( 54) = ( 0.4568966 0.0000000 0.4568966), wk = 0.0025974 k( 55) = ( 0.4655172 0.0000000 0.4655172), wk = 0.0025974 k( 56) = ( 0.4741379 -0.0000000 0.4741379), wk = 0.0025974 k( 57) = ( 0.4827586 -0.0000000 0.4827586), wk = 0.0025974 k( 58) = ( 0.4913793 0.0000000 0.4913793), wk = 0.0025974 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 k( 61) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0025974 k( 62) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0025974 k( 63) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0025974 k( 64) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0025974 k( 65) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0025974 k( 66) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0025974 k( 67) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0025974 k( 68) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0025974 k( 69) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0025974 k( 70) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0025974 k( 71) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0025974 k( 72) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0025974 k( 73) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0025974 k( 74) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0025974 k( 75) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0025974 k( 76) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0025974 k( 77) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0025974 k( 78) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0025974 k( 79) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0025974 k( 80) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0025974 k( 81) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0025974 k( 82) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0025974 k( 83) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0025974 k( 84) = ( 0.5000000 0.2068966 0.7068966), wk = 0.0025974 k( 85) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0025974 k( 86) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0025974 k( 87) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0025974 k( 88) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0025974 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 90) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 91) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025974 k( 92) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025974 k( 93) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025974 k( 94) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025974 k( 95) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025974 k( 96) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025974 k( 97) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025974 k( 98) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025974 k( 99) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025974 k( 100) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025974 k( 101) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025974 k( 102) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025974 k( 103) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025974 k( 104) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025974 k( 105) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025974 k( 106) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025974 k( 107) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025974 k( 108) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025974 k( 109) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025974 k( 110) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025974 k( 111) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 112) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 113) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025974 k( 114) = ( 0.3629032 0.3629032 0.7258064), wk = 0.0025974 k( 115) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025974 k( 116) = ( 0.3508064 0.3508064 0.7016129), wk = 0.0025974 k( 117) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025974 k( 118) = ( 0.3387097 0.3387097 0.6774194), wk = 0.0025974 k( 119) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025974 k( 120) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025974 k( 121) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025974 k( 122) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025974 k( 123) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025974 k( 124) = ( 0.3024193 0.3024193 0.6048387), wk = 0.0025974 k( 125) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025974 k( 126) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025974 k( 127) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025974 k( 128) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025974 k( 129) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025974 k( 130) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025974 k( 131) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025974 k( 132) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025974 k( 133) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025974 k( 134) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025974 k( 135) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025974 k( 136) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025974 k( 137) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025974 k( 138) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025974 k( 139) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025974 k( 140) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025974 k( 141) = ( 0.1995968 0.1995968 0.3991936), wk = 0.0025974 k( 142) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025974 k( 143) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025974 k( 144) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025974 k( 145) = ( 0.1754032 0.1754032 0.3508064), wk = 0.0025974 k( 146) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025974 k( 147) = ( 0.1633064 0.1633064 0.3266129), wk = 0.0025974 k( 148) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025974 k( 149) = ( 0.1512097 0.1512097 0.3024193), wk = 0.0025974 k( 150) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025974 k( 151) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025974 k( 152) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025974 k( 153) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025974 k( 154) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025974 k( 155) = ( 0.1149194 0.1149194 0.2298387), wk = 0.0025974 k( 156) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025974 k( 157) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025974 k( 158) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025974 k( 159) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025974 k( 160) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025974 k( 161) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025974 k( 162) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025974 k( 163) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025974 k( 164) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025974 k( 165) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025974 k( 166) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025974 k( 167) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025974 k( 168) = ( 0.0362903 0.0362903 0.0725806), wk = 0.0025974 k( 169) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025974 k( 170) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025974 k( 171) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025974 k( 172) = ( 0.0120968 0.0120968 0.0241936), wk = 0.0025974 k( 173) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025974 k( 174) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 175) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025974 k( 176) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0025974 k( 177) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0025974 k( 178) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0025974 k( 179) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0025974 k( 180) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0025974 k( 181) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0025974 k( 182) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0025974 k( 183) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0025974 k( 184) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0025974 k( 185) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0025974 k( 186) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0025974 k( 187) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0025974 k( 188) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0025974 k( 189) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0025974 k( 190) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0025974 k( 191) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0025974 k( 192) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0025974 k( 193) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0025974 k( 194) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0025974 k( 195) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0025974 k( 196) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0025974 k( 197) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0025974 k( 198) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0025974 k( 199) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0025974 k( 200) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025974 k( 201) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0025974 k( 202) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0025974 k( 203) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0025974 k( 204) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0025974 k( 205) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0025974 k( 206) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0025974 k( 207) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0025974 k( 208) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0025974 k( 209) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0025974 k( 210) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0025974 k( 211) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0025974 k( 212) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0025974 k( 213) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0025974 k( 214) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0025974 k( 215) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0025974 k( 216) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0025974 k( 217) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0025974 k( 218) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0025974 k( 219) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0025974 k( 220) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0025974 k( 221) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0025974 k( 222) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0025974 k( 223) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0025974 k( 224) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0025974 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 227) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025974 k( 228) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025974 k( 229) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025974 k( 230) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025974 k( 231) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025974 k( 232) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025974 k( 233) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025974 k( 234) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025974 k( 235) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025974 k( 236) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025974 k( 237) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025974 k( 238) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025974 k( 239) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025974 k( 240) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025974 k( 241) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025974 k( 242) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025974 k( 243) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025974 k( 244) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025974 k( 245) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025974 k( 246) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025974 k( 247) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025974 k( 248) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025974 k( 249) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025974 k( 250) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025974 k( 251) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025974 k( 252) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025974 k( 253) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025974 k( 254) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025974 k( 255) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025974 k( 256) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025974 k( 257) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025974 k( 258) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025974 k( 259) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025974 k( 260) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025974 k( 261) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025974 k( 262) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 263) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 264) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025974 k( 265) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025974 k( 266) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025974 k( 267) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025974 k( 268) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025974 k( 269) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025974 k( 270) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025974 k( 271) = ( 0.5773810 0.2500000 0.6726191), wk = 0.0025974 k( 272) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025974 k( 273) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025974 k( 274) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025974 k( 275) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025974 k( 276) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025974 k( 277) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025974 k( 278) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025974 k( 279) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025974 k( 280) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025974 k( 281) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025974 k( 282) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025974 k( 283) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025974 k( 284) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 285) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025974 k( 286) = ( 0.5000000 0.2560976 0.7439024), wk = 0.0025974 k( 287) = ( 0.5000000 0.2621951 0.7378049), wk = 0.0025974 k( 288) = ( 0.5000000 0.2682927 0.7317073), wk = 0.0025974 k( 289) = ( 0.5000000 0.2743902 0.7256098), wk = 0.0025974 k( 290) = ( 0.5000000 0.2804878 0.7195122), wk = 0.0025974 k( 291) = ( 0.5000000 0.2865854 0.7134146), wk = 0.0025974 k( 292) = ( 0.5000000 0.2926829 0.7073171), wk = 0.0025974 k( 293) = ( 0.5000000 0.2987805 0.7012195), wk = 0.0025974 k( 294) = ( 0.5000000 0.3048781 0.6951220), wk = 0.0025974 k( 295) = ( 0.5000000 0.3109756 0.6890244), wk = 0.0025974 k( 296) = ( 0.5000000 0.3170732 0.6829268), wk = 0.0025974 k( 297) = ( 0.5000000 0.3231707 0.6768293), wk = 0.0025974 k( 298) = ( 0.5000000 0.3292683 0.6707317), wk = 0.0025974 k( 299) = ( 0.5000000 0.3353659 0.6646342), wk = 0.0025974 k( 300) = ( 0.5000000 0.3414634 0.6585366), wk = 0.0025974 k( 301) = ( 0.5000000 0.3475610 0.6524390), wk = 0.0025974 k( 302) = ( 0.5000000 0.3536585 0.6463415), wk = 0.0025974 k( 303) = ( 0.5000000 0.3597561 0.6402439), wk = 0.0025974 k( 304) = ( 0.5000000 0.3658537 0.6341463), wk = 0.0025974 k( 305) = ( 0.5000000 0.3719512 0.6280488), wk = 0.0025974 k( 306) = ( 0.5000000 0.3780488 0.6219512), wk = 0.0025974 k( 307) = ( 0.5000000 0.3841463 0.6158537), wk = 0.0025974 k( 308) = ( 0.5000000 0.3902439 0.6097561), wk = 0.0025974 k( 309) = ( 0.5000000 0.3963415 0.6036585), wk = 0.0025974 k( 310) = ( 0.5000000 0.4024390 0.5975610), wk = 0.0025974 k( 311) = ( 0.5000000 0.4085366 0.5914634), wk = 0.0025974 k( 312) = ( 0.5000000 0.4146341 0.5853658), wk = 0.0025974 k( 313) = ( 0.5000000 0.4207317 0.5792683), wk = 0.0025974 k( 314) = ( 0.5000000 0.4268293 0.5731707), wk = 0.0025974 k( 315) = ( 0.5000000 0.4329268 0.5670732), wk = 0.0025974 k( 316) = ( 0.5000000 0.4390244 0.5609756), wk = 0.0025974 k( 317) = ( 0.5000000 0.4451220 0.5548781), wk = 0.0025974 k( 318) = ( 0.5000000 0.4512195 0.5487805), wk = 0.0025974 k( 319) = ( 0.5000000 0.4573171 0.5426829), wk = 0.0025974 k( 320) = ( 0.5000000 0.4634146 0.5365854), wk = 0.0025974 k( 321) = ( 0.5000000 0.4695122 0.5304878), wk = 0.0025974 k( 322) = ( 0.5000000 0.4756098 0.5243902), wk = 0.0025974 k( 323) = ( 0.5000000 0.4817073 0.5182927), wk = 0.0025974 k( 324) = ( 0.5000000 0.4878049 0.5121951), wk = 0.0025974 k( 325) = ( 0.5000000 0.4939024 0.5060976), wk = 0.0025974 k( 326) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 327) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025974 k( 328) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025974 k( 329) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025974 k( 330) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025974 k( 331) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025974 k( 332) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025974 k( 333) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025974 k( 334) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025974 k( 335) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025974 k( 336) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025974 k( 337) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025974 k( 338) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025974 k( 339) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025974 k( 340) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025974 k( 341) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025974 k( 342) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025974 k( 343) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025974 k( 344) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025974 k( 345) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025974 k( 346) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025974 k( 347) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025974 k( 348) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025974 k( 349) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025974 k( 350) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025974 k( 351) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025974 k( 352) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025974 k( 353) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025974 k( 354) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025974 k( 355) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025974 k( 356) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025974 k( 357) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025974 k( 358) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025974 k( 359) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025974 k( 360) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025974 k( 361) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025974 k( 362) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025974 k( 363) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025974 k( 364) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025974 k( 365) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025974 k( 366) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025974 k( 367) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025974 k( 368) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0025974 k( 369) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025974 k( 370) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025974 k( 371) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025974 k( 372) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025974 k( 373) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025974 k( 374) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025974 k( 375) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025974 k( 376) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025974 k( 377) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0025974 k( 378) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025974 k( 379) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025974 k( 380) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025974 k( 381) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0025974 k( 382) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025974 k( 383) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025974 k( 384) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025974 k( 385) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025974 Dense grid: 17153 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10849 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 26) NL pseudopotentials 0.02 Mb ( 29, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 358) G-vector shells 0.00 Mb ( 152) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 58, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./GaP.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.3 secs Computing kpt #: 2 total cpu time spent up to now is 41.5 secs Computing kpt #: 3 total cpu time spent up to now is 41.9 secs Computing kpt #: 4 total cpu time spent up to now is 42.1 secs Computing kpt #: 5 total cpu time spent up to now is 42.3 secs Computing kpt #: 6 total cpu time spent up to now is 42.6 secs Computing kpt #: 7 total cpu time spent up to now is 42.8 secs Computing kpt #: 8 total cpu time spent up to now is 43.0 secs Computing kpt #: 9 total cpu time spent up to now is 43.2 secs Computing kpt #: 10 total cpu time spent up to now is 43.4 secs Computing kpt #: 11 total cpu time spent up to now is 43.7 secs Computing kpt #: 12 total cpu time spent up to now is 43.9 secs Computing kpt #: 13 total cpu time spent up to now is 44.1 secs Computing kpt #: 14 total cpu time spent up to now is 44.3 secs Computing kpt #: 15 total cpu time spent up to now is 44.5 secs Computing kpt #: 16 total cpu time spent up to now is 44.8 secs Computing kpt #: 17 total cpu time spent up to now is 45.0 secs Computing kpt #: 18 total cpu time spent up to now is 45.2 secs Computing kpt #: 19 total cpu time spent up to now is 45.4 secs Computing kpt #: 20 total cpu time spent up to now is 45.7 secs Computing kpt #: 21 total cpu time spent up to now is 45.9 secs Computing kpt #: 22 total cpu time spent up to now is 46.1 secs Computing kpt #: 23 total cpu time spent up to now is 46.3 secs Computing kpt #: 24 total cpu time spent up to now is 46.5 secs Computing kpt #: 25 total cpu time spent up to now is 46.7 secs Computing kpt #: 26 total cpu time spent up to now is 47.0 secs Computing kpt #: 27 total cpu time spent up to now is 47.2 secs Computing kpt #: 28 total cpu time spent up to now is 47.4 secs Computing kpt #: 29 total cpu time spent up to now is 47.8 secs Computing kpt #: 30 total cpu time spent up to now is 48.1 secs Computing kpt #: 31 total cpu time spent up to now is 48.3 secs Computing kpt #: 32 total cpu time spent up to now is 48.6 secs Computing kpt #: 33 total cpu time spent up to now is 48.9 secs Computing kpt #: 34 total cpu time spent up to now is 49.1 secs Computing kpt #: 35 total cpu time spent up to now is 49.4 secs Computing kpt #: 36 total cpu time spent up to now is 49.6 secs Computing kpt #: 37 total cpu time spent up to now is 49.8 secs Computing kpt #: 38 total cpu time spent up to now is 50.2 secs Computing kpt #: 39 total cpu time spent up to now is 50.4 secs Computing kpt #: 40 total cpu time spent up to now is 50.7 secs Computing kpt #: 41 total cpu time spent up to now is 51.0 secs Computing kpt #: 42 total cpu time spent up to now is 51.2 secs Computing kpt #: 43 total cpu time spent up to now is 51.5 secs Computing kpt #: 44 total cpu time spent up to now is 51.7 secs Computing kpt #: 45 total cpu time spent up to now is 51.9 secs Computing kpt #: 46 total cpu time spent up to now is 52.2 secs Computing kpt #: 47 total cpu time spent up to now is 52.4 secs Computing kpt #: 48 total cpu time spent up to now is 52.7 secs Computing kpt #: 49 total cpu time spent up to now is 52.9 secs Computing kpt #: 50 total cpu time spent up to now is 53.2 secs Computing kpt #: 51 total cpu time spent up to now is 53.4 secs Computing kpt #: 52 total cpu time spent up to now is 53.7 secs Computing kpt #: 53 total cpu time spent up to now is 54.1 secs Computing kpt #: 54 total cpu time spent up to now is 54.3 secs Computing kpt #: 55 total cpu time spent up to now is 54.7 secs Computing kpt #: 56 total cpu time spent up to now is 55.0 secs Computing kpt #: 57 total cpu time spent up to now is 55.4 secs Computing kpt #: 58 total cpu time spent up to now is 55.7 secs Computing kpt #: 59 total cpu time spent up to now is 56.0 secs Computing kpt #: 60 total cpu time spent up to now is 56.3 secs Computing kpt #: 61 total cpu time spent up to now is 56.6 secs Computing kpt #: 62 total cpu time spent up to now is 56.9 secs Computing kpt #: 63 total cpu time spent up to now is 57.2 secs Computing kpt #: 64 total cpu time spent up to now is 57.5 secs Computing kpt #: 65 total cpu time spent up to now is 57.8 secs Computing kpt #: 66 total cpu time spent up to now is 58.1 secs Computing kpt #: 67 total cpu time spent up to now is 58.3 secs Computing kpt #: 68 total cpu time spent up to now is 58.6 secs Computing kpt #: 69 total cpu time spent up to now is 58.9 secs Computing kpt #: 70 total cpu time spent up to now is 59.2 secs Computing kpt #: 71 total cpu time spent up to now is 59.5 secs Computing kpt #: 72 total cpu time spent up to now is 59.8 secs Computing kpt #: 73 total cpu time spent up to now is 60.0 secs Computing kpt #: 74 total cpu time spent up to now is 60.3 secs Computing kpt #: 75 total cpu time spent up to now is 60.6 secs Computing kpt #: 76 total cpu time spent up to now is 60.9 secs Computing kpt #: 77 total cpu time spent up to now is 61.1 secs Computing kpt #: 78 total cpu time spent up to now is 61.4 secs Computing kpt #: 79 total cpu time spent up to now is 61.6 secs Computing kpt #: 80 total cpu time spent up to now is 61.8 secs Computing kpt #: 81 total cpu time spent up to now is 62.0 secs Computing kpt #: 82 total cpu time spent up to now is 62.3 secs Computing kpt #: 83 total cpu time spent up to now is 62.5 secs Computing kpt #: 84 total cpu time spent up to now is 62.7 secs Computing kpt #: 85 total cpu time spent up to now is 62.9 secs Computing kpt #: 86 total cpu time spent up to now is 63.1 secs Computing kpt #: 87 total cpu time spent up to now is 63.3 secs Computing kpt #: 88 total cpu time spent up to now is 63.5 secs Computing kpt #: 89 total cpu time spent up to now is 63.8 secs Computing kpt #: 90 total cpu time spent up to now is 64.0 secs Computing kpt #: 91 total cpu time spent up to now is 64.2 secs Computing kpt #: 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Computing kpt #: 123 total cpu time spent up to now is 72.3 secs Computing kpt #: 124 total cpu time spent up to now is 72.6 secs Computing kpt #: 125 total cpu time spent up to now is 72.8 secs Computing kpt #: 126 total cpu time spent up to now is 73.1 secs Computing kpt #: 127 total cpu time spent up to now is 73.4 secs Computing kpt #: 128 total cpu time spent up to now is 73.6 secs Computing kpt #: 129 total cpu time spent up to now is 73.9 secs Computing kpt #: 130 total cpu time spent up to now is 74.1 secs Computing kpt #: 131 total cpu time spent up to now is 74.3 secs Computing kpt #: 132 total cpu time spent up to now is 74.6 secs Computing kpt #: 133 total cpu time spent up to now is 74.8 secs Computing kpt #: 134 total cpu time spent up to now is 75.0 secs Computing kpt #: 135 total cpu time spent up to now is 75.3 secs Computing kpt #: 136 total cpu time spent up to now is 75.5 secs Computing kpt #: 137 total cpu time spent up to now is 75.7 secs Computing kpt #: 138 total cpu time spent up to now is 76.0 secs Computing kpt #: 139 total cpu time spent up to now is 76.2 secs Computing kpt #: 140 total cpu time spent up to now is 76.4 secs Computing kpt #: 141 total cpu time spent up to now is 76.7 secs Computing kpt #: 142 total cpu time spent up to now is 76.9 secs Computing kpt #: 143 total cpu time spent up to now is 77.1 secs Computing kpt #: 144 total cpu time spent up to now is 77.4 secs Computing kpt #: 145 total cpu time spent up to now is 77.7 secs Computing kpt #: 146 total cpu time spent up to now is 78.0 secs Computing kpt #: 147 total cpu time spent up to now is 78.2 secs Computing kpt #: 148 total cpu time spent up to now is 78.5 secs Computing kpt #: 149 total cpu time spent up to now is 78.8 secs Computing kpt #: 150 total cpu time spent up to now is 79.0 secs Computing kpt #: 151 total cpu time spent up to now is 79.3 secs Computing kpt #: 152 total cpu time spent up to now is 79.5 secs Computing kpt #: 153 total cpu time spent up to now is 79.9 secs Computing kpt #: 154 total cpu time spent up to now is 80.1 secs Computing kpt #: 155 total cpu time spent up to now is 80.3 secs Computing kpt #: 156 total cpu time spent up to now is 80.6 secs Computing kpt #: 157 total cpu time spent up to now is 80.8 secs Computing kpt #: 158 total cpu time spent up to now is 81.1 secs Computing kpt #: 159 total cpu time spent up to now is 81.4 secs Computing kpt #: 160 total cpu time spent up to now is 81.6 secs Computing kpt #: 161 total cpu time spent up to now is 81.8 secs Computing kpt #: 162 total cpu time spent up to now is 82.0 secs Computing kpt #: 163 total cpu time spent up to now is 82.4 secs Computing kpt #: 164 total cpu time spent up to now is 82.6 secs Computing kpt #: 165 total cpu time spent up to now is 82.8 secs Computing kpt #: 166 total cpu time spent up to now is 83.0 secs Computing kpt #: 167 total cpu time spent up to now is 83.2 secs Computing kpt #: 168 total cpu time spent up to now is 83.4 secs Computing kpt #: 169 total cpu time spent up to now is 83.9 secs Computing kpt #: 170 total cpu time spent up to now is 84.2 secs Computing kpt #: 171 total cpu time spent up to now is 84.4 secs Computing kpt #: 172 total cpu time spent up to now is 84.6 secs Computing kpt #: 173 total cpu time spent up to now is 84.8 secs Computing kpt #: 174 total cpu time spent up to now is 85.2 secs Computing kpt #: 175 total cpu time spent up to now is 85.4 secs Computing kpt #: 176 total cpu time spent up to now is 85.6 secs Computing kpt #: 177 total cpu time spent up to now is 85.8 secs Computing kpt #: 178 total cpu time spent up to now is 86.0 secs Computing kpt #: 179 total cpu time spent up to now is 86.2 secs Computing kpt #: 180 total cpu time spent up to now is 86.4 secs Computing kpt #: 181 total cpu time spent up to now is 86.8 secs Computing kpt #: 182 total cpu time spent up to now is 87.0 secs Computing kpt #: 183 total cpu time spent up to now is 87.2 secs Computing kpt #: 184 total cpu time spent up to now is 87.4 secs Computing kpt #: 185 total cpu time spent up to now is 87.6 secs Computing kpt #: 186 total cpu time spent up to now is 87.8 secs Computing kpt #: 187 total cpu time spent up to now is 88.1 secs Computing kpt #: 188 total cpu time spent up to now is 88.4 secs Computing kpt #: 189 total cpu time spent up to now is 88.6 secs Computing kpt #: 190 total cpu time spent up to now is 88.8 secs Computing kpt #: 191 total cpu time spent up to now is 89.0 secs Computing kpt #: 192 total cpu time spent up to now is 89.2 secs Computing kpt #: 193 total cpu time spent up to now is 89.5 secs Computing kpt #: 194 total cpu time spent up to now is 89.8 secs Computing kpt #: 195 total cpu time spent up to now is 90.1 secs Computing kpt #: 196 total cpu time spent up to now is 90.4 secs Computing kpt #: 197 total cpu time spent up to now is 90.7 secs Computing kpt #: 198 total cpu time spent up to now is 91.0 secs Computing kpt #: 199 total cpu time spent up to now is 91.3 secs Computing kpt #: 200 total cpu time spent up to now is 91.5 secs Computing kpt #: 201 total cpu time spent up to now is 91.7 secs Computing kpt #: 202 total cpu time spent up to now is 92.0 secs Computing kpt #: 203 total cpu time spent up to now is 92.2 secs Computing kpt #: 204 total cpu time spent up to now is 92.5 secs Computing kpt #: 205 total cpu time spent up to now is 92.7 secs Computing kpt #: 206 total cpu time spent up to now is 92.9 secs Computing kpt #: 207 total cpu time spent up to now is 93.2 secs Computing kpt #: 208 total cpu time spent up to now is 93.4 secs Computing kpt #: 209 total cpu time spent up to now is 93.7 secs Computing kpt #: 210 total cpu time spent up to now is 93.9 secs Computing kpt #: 211 total cpu time spent up to now is 94.2 secs Computing kpt #: 212 total cpu time spent up to now is 94.4 secs Computing kpt #: 213 total cpu time spent up to now is 94.7 secs Computing kpt #: 214 total cpu time spent up to now is 94.9 secs Computing kpt #: 215 total cpu time spent up to now is 95.2 secs Computing kpt #: 216 total cpu time spent up to now is 95.4 secs Computing kpt #: 217 total cpu time spent up to now is 95.7 secs Computing kpt #: 218 total cpu time spent up to now is 96.0 secs Computing kpt #: 219 total cpu time spent up to now is 96.3 secs Computing kpt #: 220 total cpu time spent up to now is 96.6 secs Computing kpt #: 221 total cpu time spent up to now is 96.8 secs Computing kpt #: 222 total cpu time spent up to now is 97.1 secs Computing kpt #: 223 total cpu time spent up to now is 97.4 secs Computing kpt #: 224 total cpu time spent up to now is 97.6 secs Computing kpt #: 225 total cpu time spent up to now is 97.8 secs Computing kpt #: 226 total cpu time spent up to now is 98.1 secs Computing kpt #: 227 total cpu time spent up to now is 98.3 secs Computing kpt #: 228 total cpu time spent up to now is 98.5 secs Computing kpt #: 229 total cpu time spent up to now is 98.8 secs Computing kpt #: 230 total cpu time spent up to now is 99.0 secs Computing kpt #: 231 total cpu time spent up to now is 99.3 secs Computing kpt #: 232 total cpu time spent up to now is 99.5 secs Computing kpt #: 233 total cpu time spent up to now is 99.7 secs Computing kpt #: 234 total cpu time spent up to now is 100.0 secs Computing kpt #: 235 total cpu time spent up to now is 100.2 secs Computing kpt #: 236 total cpu time spent up to now is 100.5 secs Computing kpt #: 237 total cpu time spent up to now is 100.7 secs Computing kpt #: 238 total cpu time spent up to now is 101.0 secs Computing kpt #: 239 total cpu time spent up to now is 101.2 secs Computing kpt #: 240 total cpu time spent up to now is 101.4 secs Computing kpt #: 241 total cpu time spent up to now is 101.7 secs Computing kpt #: 242 total cpu time spent up to now is 102.0 secs Computing kpt #: 243 total cpu time spent up to now is 102.2 secs Computing kpt #: 244 total cpu time spent up to now is 102.5 secs Computing kpt #: 245 total cpu time spent up to now is 102.8 secs Computing kpt #: 246 total cpu time spent up to now is 103.1 secs Computing kpt #: 247 total cpu time spent up to now is 103.4 secs Computing kpt #: 248 total cpu time spent up to now is 103.6 secs Computing kpt #: 249 total cpu time spent up to now is 103.9 secs Computing kpt #: 250 total cpu time spent up to now is 104.1 secs Computing kpt #: 251 total cpu time spent up to now is 104.3 secs Computing kpt #: 252 total cpu time spent up to now is 104.7 secs Computing kpt #: 253 total cpu time spent up to now is 105.1 secs Computing kpt #: 254 total cpu time spent up to now is 105.5 secs Computing kpt #: 255 total cpu time spent up to now is 105.9 secs Computing kpt #: 256 total cpu time spent up to now is 106.3 secs Computing kpt #: 257 total cpu time spent up to now is 106.6 secs Computing kpt #: 258 total cpu time spent up to now is 106.9 secs Computing kpt #: 259 total cpu time spent up to now is 107.2 secs Computing kpt #: 260 total cpu time spent up to now is 107.5 secs Computing kpt #: 261 total cpu time spent up to now is 107.8 secs Computing kpt #: 262 total cpu time spent up to now is 108.3 secs Computing kpt #: 263 total cpu time spent up to now is 108.6 secs Computing kpt #: 264 total cpu time spent up to now is 108.9 secs Computing kpt #: 265 total cpu time spent up to now is 109.2 secs Computing kpt #: 266 total cpu time spent up to now is 109.6 secs Computing kpt #: 267 total cpu time spent up to now is 109.8 secs Computing kpt #: 268 total cpu time spent up to now is 110.1 secs Computing kpt #: 269 total cpu time spent up to now is 110.4 secs Computing kpt #: 270 total cpu time spent up to now is 110.7 secs Computing kpt #: 271 total cpu time spent up to now is 110.9 secs Computing kpt #: 272 total cpu time spent up to now is 111.2 secs Computing kpt #: 273 total cpu time spent up to now is 111.4 secs Computing kpt #: 274 total cpu time spent up to now is 111.7 secs Computing kpt #: 275 total cpu time spent up to now is 111.9 secs Computing kpt #: 276 total cpu time spent up to now is 112.1 secs Computing kpt #: 277 total cpu time spent up to now is 112.4 secs Computing kpt #: 278 total cpu time spent up to now is 112.6 secs Computing kpt #: 279 total cpu time spent up to now is 112.9 secs Computing kpt #: 280 total cpu time spent up to now is 113.1 secs Computing kpt #: 281 total cpu time spent up to now is 113.3 secs Computing kpt #: 282 total cpu time spent up to now is 113.6 secs Computing kpt #: 283 total cpu time spent up to now is 113.8 secs Computing kpt #: 284 total cpu time spent up to now is 114.0 secs Computing kpt #: 285 total cpu time spent up to now is 114.3 secs Computing kpt #: 286 total cpu time spent up to now is 114.6 secs Computing kpt #: 287 total cpu time spent up to now is 114.8 secs Computing kpt #: 288 total cpu time spent up to now is 115.0 secs Computing kpt #: 289 total cpu time spent up to now is 115.3 secs Computing kpt #: 290 total cpu time spent up to now is 115.6 secs Computing kpt #: 291 total cpu time spent up to now is 115.8 secs Computing kpt #: 292 total cpu time spent up to now is 116.1 secs Computing kpt #: 293 total cpu time spent up to now is 116.3 secs Computing kpt #: 294 total cpu time spent up to now is 116.5 secs Computing kpt #: 295 total cpu time spent up to now is 116.8 secs Computing kpt #: 296 total cpu time spent up to now is 117.0 secs Computing kpt #: 297 total cpu time spent up to now is 117.3 secs Computing kpt #: 298 total cpu time spent up to now is 117.6 secs Computing kpt #: 299 total cpu time spent up to now is 117.9 secs Computing kpt #: 300 total cpu time spent up to now is 118.2 secs Computing kpt #: 301 total cpu time spent up to now is 118.5 secs Computing kpt #: 302 total cpu time spent up to now is 118.9 secs Computing kpt #: 303 total cpu time spent up to now is 119.2 secs Computing kpt #: 304 total cpu time spent up to now is 119.5 secs Computing kpt #: 305 total cpu time spent up to now is 119.8 secs Computing kpt #: 306 total cpu time spent up to now is 120.2 secs Computing kpt #: 307 total cpu time spent up to now is 120.6 secs Computing kpt #: 308 total cpu time spent up to now is 120.9 secs Computing kpt #: 309 total cpu time spent up to now is 121.1 secs Computing kpt #: 310 total cpu time spent up to now is 121.4 secs Computing kpt #: 311 total cpu time spent up to now is 121.7 secs Computing kpt #: 312 total cpu time spent up to now is 121.9 secs Computing kpt #: 313 total cpu time spent up to now is 122.2 secs Computing kpt #: 314 total cpu time spent up to now is 122.4 secs Computing kpt #: 315 total cpu time spent up to now is 122.7 secs Computing kpt #: 316 total cpu time spent up to now is 122.9 secs Computing kpt #: 317 total cpu time spent up to now is 123.2 secs Computing kpt #: 318 total cpu time spent up to now is 123.4 secs Computing kpt #: 319 total cpu time spent up to now is 123.6 secs Computing kpt #: 320 total cpu time spent up to now is 123.9 secs Computing kpt #: 321 total cpu time spent up to now is 124.1 secs Computing kpt #: 322 total cpu time spent up to now is 124.4 secs Computing kpt #: 323 total cpu time spent up to now is 124.6 secs Computing kpt #: 324 total cpu time spent up to now is 124.8 secs Computing kpt #: 325 total cpu time spent up to now is 125.1 secs Computing kpt #: 326 total cpu time spent up to now is 125.4 secs Computing kpt #: 327 total cpu time spent up to now is 125.6 secs Computing kpt #: 328 total cpu time spent up to now is 125.9 secs Computing kpt #: 329 total cpu time spent up to now is 126.2 secs Computing kpt #: 330 total cpu time spent up to now is 126.5 secs Computing kpt #: 331 total cpu time spent up to now is 126.8 secs Computing kpt #: 332 total cpu time spent up to now is 127.1 secs Computing kpt #: 333 total cpu time spent up to now is 127.4 secs Computing kpt #: 334 total cpu time spent up to now is 127.6 secs Computing kpt #: 335 total cpu time spent up to now is 127.9 secs Computing kpt #: 336 total cpu time spent up to now is 128.1 secs Computing kpt #: 337 total cpu time spent up to now is 128.4 secs Computing kpt #: 338 total cpu time spent up to now is 128.7 secs Computing kpt #: 339 total cpu time spent up to now is 128.9 secs Computing kpt #: 340 total cpu time spent up to now is 129.2 secs Computing kpt #: 341 total cpu time spent up to now is 129.4 secs Computing kpt #: 342 total cpu time spent up to now is 129.6 secs Computing kpt #: 343 total cpu time spent up to now is 129.9 secs Computing kpt #: 344 total cpu time spent up to now is 130.1 secs Computing kpt #: 345 total cpu time spent up to now is 130.4 secs Computing kpt #: 346 total cpu time spent up to now is 130.6 secs Computing kpt #: 347 total cpu time spent up to now is 130.9 secs Computing kpt #: 348 total cpu time spent up to now is 131.2 secs Computing kpt #: 349 total cpu time spent up to now is 131.4 secs Computing kpt #: 350 total cpu time spent up to now is 131.7 secs Computing kpt #: 351 total cpu time spent up to now is 131.9 secs Computing kpt #: 352 total cpu time spent up to now is 132.2 secs Computing kpt #: 353 total cpu time spent up to now is 132.5 secs Computing kpt #: 354 total cpu time spent up to now is 132.8 secs Computing kpt #: 355 total cpu time spent up to now is 133.0 secs Computing kpt #: 356 total cpu time spent up to now is 133.3 secs Computing kpt #: 357 total cpu time spent up to now is 133.5 secs Computing kpt #: 358 total cpu time spent up to now is 133.8 secs Computing kpt #: 359 total cpu time spent up to now is 134.1 secs Computing kpt #: 360 total cpu time spent up to now is 134.4 secs Computing kpt #: 361 total cpu time spent up to now is 134.6 secs Computing kpt #: 362 total cpu time spent up to now is 134.9 secs Computing kpt #: 363 total cpu time spent up to now is 135.1 secs Computing kpt #: 364 total cpu time spent up to now is 135.4 secs Computing kpt #: 365 total cpu time spent up to now is 135.6 secs Computing kpt #: 366 total cpu time spent up to now is 135.9 secs Computing kpt #: 367 total cpu time spent up to now is 136.1 secs Computing kpt #: 368 total cpu time spent up to now is 136.4 secs Computing kpt #: 369 total cpu time spent up to now is 136.6 secs Computing kpt #: 370 total cpu time spent up to now is 136.9 secs Computing kpt #: 371 total cpu time spent up to now is 137.1 secs Computing kpt #: 372 total cpu time spent up to now is 137.4 secs Computing kpt #: 373 total cpu time spent up to now is 137.7 secs Computing kpt #: 374 total cpu time spent up to now is 138.0 secs Computing kpt #: 375 total cpu time spent up to now is 138.4 secs Computing kpt #: 376 total cpu time spent up to now is 138.8 secs Computing kpt #: 377 total cpu time spent up to now is 139.1 secs Computing kpt #: 378 total cpu time spent up to now is 139.4 secs Computing kpt #: 379 total cpu time spent up to now is 139.7 secs Computing kpt #: 380 total cpu time spent up to now is 140.0 secs Computing kpt #: 381 total cpu time spent up to now is 140.3 secs Computing kpt #: 382 total cpu time spent up to now is 140.6 secs Computing kpt #: 383 total cpu time spent up to now is 140.9 secs Computing kpt #: 384 total cpu time spent up to now is 141.2 secs Computing kpt #: 385 total cpu time spent up to now is 141.4 secs ethr = 5.56E-11, avg # of iterations = 17.2 total cpu time spent up to now is 141.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.6501 -7.6501 -7.6501 -7.6501 -7.2323 -7.2323 -7.1651 -7.1651 -7.1651 -7.1651 -5.4050 -5.4050 7.0375 7.0375 7.1218 7.1218 7.1218 7.1218 8.9132 8.9132 10.8744 10.8744 11.0424 11.0424 11.0424 11.0424 k = 0.0086-0.0050 0.0070 ( 1363 PWs) bands (ev): -7.6502 -7.6502 -7.6499 -7.6499 -7.2323 -7.2323 -7.1652 -7.1652 -7.1649 -7.1649 -5.4037 -5.4037 7.0303 7.0303 7.1115 7.1115 7.1178 7.1178 8.9265 8.9265 10.8768 10.8768 11.0417 11.0417 11.0477 11.0477 k = 0.0172-0.0100 0.0141 ( 1363 PWs) bands (ev): -7.6504 -7.6504 -7.6497 -7.6497 -7.2323 -7.2323 -7.1654 -7.1654 -7.1647 -7.1647 -5.3998 -5.3998 7.0057 7.0057 7.0845 7.0845 7.1058 7.1058 8.9651 8.9651 10.8823 10.8823 11.0411 11.0411 11.0635 11.0635 k = 0.0259-0.0149 0.0211 ( 1363 PWs) bands (ev): -7.6506 -7.6506 -7.6496 -7.6496 -7.2324 -7.2324 -7.1656 -7.1656 -7.1646 -7.1646 -5.3933 -5.3933 6.9571 6.9571 7.0509 7.0509 7.0860 7.0860 9.0258 9.0258 10.8864 10.8864 11.0453 11.0453 11.0895 11.0895 k = 0.0345-0.0199 0.0282 ( 1363 PWs) bands (ev): -7.6509 -7.6509 -7.6494 -7.6494 -7.2325 -7.2325 -7.1658 -7.1658 -7.1645 -7.1645 -5.3841 -5.3841 6.8831 6.8831 7.0164 7.0164 7.0587 7.0587 9.1044 9.1044 10.8821 10.8821 11.0613 11.0613 11.1256 11.1256 k = 0.0431-0.0249 0.0352 ( 1363 PWs) bands (ev): -7.6512 -7.6512 -7.6491 -7.6491 -7.2326 -7.2326 -7.1660 -7.1660 -7.1644 -7.1644 -5.3724 -5.3724 6.7898 6.7898 6.9793 6.9793 7.0246 7.0246 9.1968 9.1968 10.8656 10.8656 11.0931 11.0931 11.1711 11.1711 k = 0.0517-0.0299 0.0422 ( 1371 PWs) bands (ev): -7.6517 -7.6517 -7.6489 -7.6489 -7.2328 -7.2328 -7.1663 -7.1663 -7.1644 -7.1644 -5.3581 -5.3581 6.6827 6.6827 6.9379 6.9379 6.9840 6.9840 9.2991 9.2991 10.8378 10.8378 11.1398 11.1398 11.2257 11.2257 k = 0.0603-0.0348 0.0493 ( 1367 PWs) bands (ev): -7.6521 -7.6521 -7.6486 -7.6486 -7.2330 -7.2330 -7.1664 -7.1664 -7.1643 -7.1643 -5.3412 -5.3412 6.5657 6.5657 6.8918 6.8918 6.9376 6.9376 9.4079 9.4079 10.8019 10.8019 11.1989 11.1989 11.2888 11.2888 k = 0.0690-0.0398 0.0563 ( 1367 PWs) bands (ev): -7.6526 -7.6526 -7.6482 -7.6482 -7.2332 -7.2332 -7.1666 -7.1666 -7.1642 -7.1642 -5.3217 -5.3217 6.4414 6.4414 6.8409 6.8409 6.8860 6.8860 9.5204 9.5204 10.7605 10.7605 11.2680 11.2680 11.3598 11.3598 k = 0.0776-0.0448 0.0633 ( 1359 PWs) bands (ev): -7.6531 -7.6531 -7.6478 -7.6478 -7.2334 -7.2334 -7.1667 -7.1667 -7.1641 -7.1641 -5.2997 -5.2997 6.3115 6.3115 6.7859 6.7859 6.8299 6.8299 9.6336 9.6336 10.7160 10.7160 11.3458 11.3458 11.4383 11.4383 k = 0.0862-0.0498 0.0704 ( 1359 PWs) bands (ev): -7.6538 -7.6538 -7.6473 -7.6473 -7.2336 -7.2336 -7.1668 -7.1668 -7.1641 -7.1641 -5.2752 -5.2752 6.1774 6.1774 6.7270 6.7270 6.7698 6.7698 9.7447 9.7447 10.6709 10.6709 11.4311 11.4311 11.5234 11.5234 k = 0.0948-0.0547 0.0774 ( 1343 PWs) bands (ev): -7.6544 -7.6544 -7.6467 -7.6467 -7.2338 -7.2338 -7.1668 -7.1668 -7.1640 -7.1640 -5.2482 -5.2482 6.0400 6.0400 6.6649 6.6649 6.7063 6.7063 9.8495 9.8495 10.6285 10.6285 11.5233 11.5233 11.6150 11.6150 k = 0.1034-0.0597 0.0845 ( 1343 PWs) bands (ev): -7.6551 -7.6551 -7.6462 -7.6462 -7.2341 -7.2341 -7.1669 -7.1669 -7.1640 -7.1640 -5.2187 -5.2187 5.9002 5.9002 6.5999 6.5999 6.6399 6.6399 9.9426 9.9426 10.5939 10.5939 11.6212 11.6212 11.7120 11.7120 k = 0.1121-0.0647 0.0915 ( 1347 PWs) bands (ev): -7.6559 -7.6559 -7.6457 -7.6457 -7.2345 -7.2345 -7.1669 -7.1669 -7.1640 -7.1640 -5.1867 -5.1867 5.7584 5.7584 6.5325 6.5325 6.5711 6.5711 10.0152 10.0152 10.5749 10.5749 11.7245 11.7245 11.8142 11.8142 k = 0.1207-0.0697 0.0985 ( 1355 PWs) bands (ev): -7.6568 -7.6568 -7.6452 -7.6452 -7.2348 -7.2348 -7.1670 -7.1670 -7.1640 -7.1640 -5.1523 -5.1523 5.6151 5.6151 6.4631 6.4631 6.5005 6.5005 10.0575 10.0575 10.5810 10.5810 11.8326 11.8326 11.9211 11.9211 k = 0.1293-0.0747 0.1056 ( 1355 PWs) bands (ev): -7.6577 -7.6577 -7.6445 -7.6445 -7.2352 -7.2352 -7.1669 -7.1669 -7.1640 -7.1640 -5.1155 -5.1155 5.4707 5.4707 6.3922 6.3922 6.4284 6.4284 10.0648 10.0648 10.6158 10.6158 11.9451 11.9451 12.0324 12.0324 k = 0.1379-0.0796 0.1126 ( 1343 PWs) bands (ev): -7.6585 -7.6585 -7.6439 -7.6439 -7.2355 -7.2355 -7.1667 -7.1667 -7.1639 -7.1639 -5.0763 -5.0763 5.3254 5.3254 6.3203 6.3203 6.3553 6.3553 10.0429 10.0429 10.6726 10.6726 12.0615 12.0615 12.1477 12.1477 k = 0.1466-0.0846 0.1197 ( 1343 PWs) bands (ev): -7.6595 -7.6595 -7.6432 -7.6432 -7.2359 -7.2359 -7.1666 -7.1666 -7.1639 -7.1639 -5.0348 -5.0348 5.1794 5.1794 6.2474 6.2474 6.2814 6.2814 10.0021 10.0021 10.7400 10.7400 12.1815 12.1815 12.2665 12.2665 k = 0.1552-0.0896 0.1267 ( 1343 PWs) bands (ev): -7.6605 -7.6605 -7.6425 -7.6425 -7.2363 -7.2363 -7.1664 -7.1664 -7.1638 -7.1638 -4.9909 -4.9909 5.0329 5.0329 6.1741 6.1741 6.2070 6.2070 9.9502 9.9502 10.8087 10.8087 12.3047 12.3047 12.3886 12.3886 k = 0.1638-0.0946 0.1337 ( 1335 PWs) bands (ev): -7.6615 -7.6615 -7.6417 -7.6417 -7.2367 -7.2367 -7.1662 -7.1662 -7.1637 -7.1637 -4.9447 -4.9447 4.8861 4.8861 6.1005 6.1005 6.1325 6.1325 9.8922 9.8922 10.8728 10.8728 12.4310 12.4310 12.5138 12.5138 k = 0.1724-0.0995 0.1408 ( 1335 PWs) bands (ev): -7.6626 -7.6626 -7.6410 -7.6410 -7.2371 -7.2371 -7.1660 -7.1660 -7.1635 -7.1635 -4.8962 -4.8962 4.7390 4.7390 6.0269 6.0269 6.0581 6.0581 9.8307 9.8307 10.9280 10.9280 12.5598 12.5598 12.6417 12.6417 k = 0.1810-0.1045 0.1478 ( 1343 PWs) bands (ev): -7.6637 -7.6637 -7.6403 -7.6403 -7.2376 -7.2376 -7.1659 -7.1659 -7.1633 -7.1633 -4.8456 -4.8456 4.5918 4.5918 5.9536 5.9536 5.9840 5.9840 9.7674 9.7674 10.9716 10.9716 12.6908 12.6908 12.7718 12.7718 k = 0.1897-0.1095 0.1549 ( 1343 PWs) bands (ev): -7.6648 -7.6648 -7.6396 -7.6396 -7.2380 -7.2380 -7.1658 -7.1658 -7.1630 -7.1630 -4.7927 -4.7927 4.4446 4.4446 5.8807 5.8807 5.9104 5.9104 9.7035 9.7035 11.0015 11.0015 12.8243 12.8243 12.9044 12.9044 k = 0.1983-0.1145 0.1619 ( 1343 PWs) bands (ev): -7.6660 -7.6660 -7.6388 -7.6388 -7.2384 -7.2384 -7.1657 -7.1657 -7.1626 -7.1626 -4.7376 -4.7376 4.2974 4.2974 5.8085 5.8085 5.8376 5.8376 9.6396 9.6396 11.0168 11.0168 12.9598 12.9598 13.0392 13.0392 k = 0.2069-0.1195 0.1689 ( 1343 PWs) bands (ev): -7.6671 -7.6671 -7.6380 -7.6380 -7.2388 -7.2388 -7.1656 -7.1656 -7.1621 -7.1621 -4.6805 -4.6805 4.1504 4.1504 5.7370 5.7370 5.7656 5.7656 9.5763 9.5763 11.0169 11.0169 13.0972 13.0972 13.1759 13.1759 k = 0.2155-0.1244 0.1760 ( 1343 PWs) bands (ev): -7.6683 -7.6683 -7.6373 -7.6373 -7.2392 -7.2392 -7.1656 -7.1656 -7.1615 -7.1615 -4.6212 -4.6212 4.0036 4.0036 5.6665 5.6665 5.6946 5.6946 9.5140 9.5140 11.0021 11.0021 13.2364 13.2364 13.3144 13.3144 k = 0.2241-0.1294 0.1830 ( 1343 PWs) bands (ev): -7.6695 -7.6695 -7.6365 -7.6365 -7.2396 -7.2396 -7.1656 -7.1656 -7.1609 -7.1609 -4.5600 -4.5600 3.8570 3.8570 5.5971 5.5971 5.6247 5.6247 9.4529 9.4529 10.9733 10.9733 13.3771 13.3771 13.4546 13.4546 k = 0.2328-0.1344 0.1900 ( 1343 PWs) bands (ev): -7.6707 -7.6707 -7.6357 -7.6357 -7.2400 -7.2400 -7.1656 -7.1656 -7.1602 -7.1602 -4.4967 -4.4967 3.7108 3.7108 5.5290 5.5290 5.5561 5.5561 9.3933 9.3933 10.9318 10.9318 13.5193 13.5193 13.5963 13.5963 k = 0.2414-0.1394 0.1971 ( 1343 PWs) bands (ev): -7.6719 -7.6719 -7.6349 -7.6349 -7.2403 -7.2403 -7.1657 -7.1657 -7.1594 -7.1594 -4.4315 -4.4315 3.5651 3.5651 5.4621 5.4621 5.4889 5.4889 9.3354 9.3354 10.8791 10.8791 13.6629 13.6629 13.7395 13.7395 k = 0.2500-0.1443 0.2041 ( 1355 PWs) bands (ev): -7.6732 -7.6732 -7.6342 -7.6342 -7.2407 -7.2407 -7.1657 -7.1657 -7.1587 -7.1587 -4.3644 -4.3644 3.4198 3.4198 5.3967 5.3967 5.4232 5.4232 9.2793 9.2793 10.8171 10.8171 13.8075 13.8075 13.8838 13.8838 k = 0.2586-0.1493 0.2112 ( 1343 PWs) bands (ev): -7.6744 -7.6744 -7.6333 -7.6333 -7.2410 -7.2410 -7.1657 -7.1657 -7.1578 -7.1578 -4.2955 -4.2955 3.2752 3.2752 5.3329 5.3329 5.3591 5.3591 9.2254 9.2254 10.7474 10.7474 13.9536 13.9536 14.0295 14.0295 k = 0.2672-0.1543 0.2182 ( 1343 PWs) bands (ev): -7.6755 -7.6755 -7.6326 -7.6326 -7.2413 -7.2413 -7.1657 -7.1657 -7.1569 -7.1569 -4.2249 -4.2249 3.1312 3.1312 5.2707 5.2707 5.2966 5.2966 9.1736 9.1736 10.6716 10.6716 14.1007 14.1007 14.1764 14.1764 k = 0.2759-0.1593 0.2252 ( 1343 PWs) bands (ev): -7.6767 -7.6767 -7.6318 -7.6318 -7.2416 -7.2416 -7.1658 -7.1658 -7.1561 -7.1561 -4.1526 -4.1526 2.9879 2.9879 5.2102 5.2102 5.2358 5.2358 9.1240 9.1240 10.5911 10.5911 14.2487 14.2487 14.3243 14.3243 k = 0.2845-0.1642 0.2323 ( 1343 PWs) bands (ev): -7.6779 -7.6779 -7.6311 -7.6311 -7.2418 -7.2418 -7.1658 -7.1658 -7.1551 -7.1551 -4.0787 -4.0787 2.8455 2.8455 5.1515 5.1515 5.1769 5.1769 9.0768 9.0768 10.5072 10.5072 14.3977 14.3977 14.4731 14.4731 k = 0.2931-0.1692 0.2393 ( 1343 PWs) bands (ev): -7.6791 -7.6791 -7.6304 -7.6304 -7.2421 -7.2421 -7.1658 -7.1658 -7.1542 -7.1542 -4.0033 -4.0033 2.7041 2.7041 5.0946 5.0946 5.1198 5.1198 9.0320 9.0320 10.4211 10.4211 14.5476 14.5476 14.6229 14.6229 k = 0.3017-0.1742 0.2464 ( 1351 PWs) bands (ev): -7.6802 -7.6802 -7.6298 -7.6298 -7.2423 -7.2423 -7.1659 -7.1659 -7.1533 -7.1533 -3.9265 -3.9265 2.5638 2.5638 5.0397 5.0397 5.0647 5.0647 8.9896 8.9896 10.3334 10.3334 14.6981 14.6981 14.7734 14.7734 k = 0.3103-0.1792 0.2534 ( 1343 PWs) bands (ev): -7.6813 -7.6813 -7.6290 -7.6290 -7.2425 -7.2425 -7.1659 -7.1659 -7.1523 -7.1523 -3.8484 -3.8484 2.4246 2.4246 4.9867 4.9867 5.0116 5.0116 8.9500 8.9500 10.2455 10.2455 14.8495 14.8495 14.9248 14.9248 k = 0.3190-0.1842 0.2604 ( 1347 PWs) bands (ev): -7.6824 -7.6824 -7.6284 -7.6284 -7.2427 -7.2427 -7.1659 -7.1659 -7.1514 -7.1514 -3.7691 -3.7691 2.2869 2.2869 4.9357 4.9357 4.9605 4.9605 8.9129 8.9129 10.1575 10.1575 15.0012 15.0012 15.0766 15.0766 k = 0.3276-0.1891 0.2675 ( 1347 PWs) bands (ev): -7.6835 -7.6835 -7.6277 -7.6277 -7.2428 -7.2428 -7.1659 -7.1659 -7.1505 -7.1505 -3.6889 -3.6889 2.1506 2.1506 4.8869 4.8869 4.9115 4.9115 8.8786 8.8786 10.0703 10.0703 15.1536 15.1536 15.2291 15.2291 k = 0.3362-0.1941 0.2745 ( 1347 PWs) bands (ev): -7.6845 -7.6845 -7.6271 -7.6271 -7.2430 -7.2430 -7.1659 -7.1659 -7.1496 -7.1496 -3.6077 -3.6077 2.0161 2.0161 4.8401 4.8401 4.8646 4.8646 8.8470 8.8470 9.9842 9.9842 15.3064 15.3064 15.3821 15.3821 k = 0.3448-0.1991 0.2816 ( 1343 PWs) bands (ev): -7.6855 -7.6855 -7.6265 -7.6265 -7.2431 -7.2431 -7.1658 -7.1658 -7.1487 -7.1487 -3.5259 -3.5259 1.8834 1.8834 4.7956 4.7956 4.8199 4.8199 8.8182 8.8182 9.8999 9.8999 15.4594 15.4594 15.5354 15.5354 k = 0.3534-0.2041 0.2886 ( 1343 PWs) bands (ev): -7.6865 -7.6865 -7.6259 -7.6259 -7.2432 -7.2432 -7.1658 -7.1658 -7.1478 -7.1478 -3.4437 -3.4437 1.7530 1.7530 4.7532 4.7532 4.7775 4.7775 8.7922 8.7922 9.8173 9.8173 15.6126 15.6126 15.6888 15.6888 k = 0.3621-0.2090 0.2956 ( 1347 PWs) bands (ev): -7.6874 -7.6874 -7.6254 -7.6254 -7.2433 -7.2433 -7.1658 -7.1658 -7.1469 -7.1469 -3.3612 -3.3612 1.6249 1.6249 4.7131 4.7131 4.7372 4.7372 8.7691 8.7691 9.7369 9.7369 15.7656 15.7656 15.8423 15.8423 k = 0.3707-0.2140 0.3027 ( 1359 PWs) bands (ev): -7.6883 -7.6883 -7.6250 -7.6250 -7.2434 -7.2434 -7.1659 -7.1659 -7.1462 -7.1462 -3.2788 -3.2788 1.4995 1.4995 4.6752 4.6752 4.6993 4.6993 8.7488 8.7488 9.6590 9.6590 15.9182 15.9182 15.9953 15.9953 k = 0.3793-0.2190 0.3097 ( 1359 PWs) bands (ev): -7.6892 -7.6892 -7.6245 -7.6245 -7.2435 -7.2435 -7.1659 -7.1659 -7.1454 -7.1454 -3.1968 -3.1968 1.3771 1.3771 4.6397 4.6397 4.6637 4.6637 8.7315 8.7315 9.5836 9.5836 16.0705 16.0705 16.1482 16.1482 k = 0.3879-0.2240 0.3167 ( 1351 PWs) bands (ev): -7.6899 -7.6899 -7.6240 -7.6240 -7.2435 -7.2435 -7.1658 -7.1658 -7.1446 -7.1446 -3.1156 -3.1156 1.2583 1.2583 4.6065 4.6065 4.6304 4.6304 8.7173 8.7173 9.5112 9.5112 16.2221 16.2221 16.3004 16.3004 k = 0.3966-0.2289 0.3238 ( 1351 PWs) bands (ev): -7.6907 -7.6907 -7.6236 -7.6236 -7.2436 -7.2436 -7.1658 -7.1658 -7.1439 -7.1439 -3.0355 -3.0355 1.1433 1.1433 4.5756 4.5756 4.5995 4.5995 8.7059 8.7059 9.4416 9.4416 16.3723 16.3723 16.4514 16.4514 k = 0.4052-0.2339 0.3308 ( 1347 PWs) bands (ev): -7.6913 -7.6913 -7.6232 -7.6232 -7.2436 -7.2436 -7.1657 -7.1657 -7.1432 -7.1432 -2.9572 -2.9572 1.0327 1.0327 4.5472 4.5472 4.5710 4.5710 8.6975 8.6975 9.3752 9.3752 16.5208 16.5208 16.6007 16.6007 k = 0.4138-0.2389 0.3379 ( 1347 PWs) bands (ev): -7.6920 -7.6920 -7.6228 -7.6228 -7.2436 -7.2436 -7.1657 -7.1657 -7.1425 -7.1425 -2.8811 -2.8811 0.9272 0.9272 4.5211 4.5211 4.5449 4.5449 8.6921 8.6921 9.3120 9.3120 16.6668 16.6668 16.7477 16.7477 k = 0.4224-0.2439 0.3449 ( 1347 PWs) bands (ev): -7.6925 -7.6925 -7.6225 -7.6225 -7.2436 -7.2436 -7.1657 -7.1657 -7.1419 -7.1419 -2.8080 -2.8080 0.8273 0.8273 4.4975 4.4975 4.5212 4.5212 8.6896 8.6896 9.2521 9.2521 16.8095 16.8095 16.8915 16.8915 k = 0.4310-0.2489 0.3519 ( 1339 PWs) bands (ev): -7.6931 -7.6931 -7.6221 -7.6221 -7.2436 -7.2436 -7.1656 -7.1656 -7.1414 -7.1414 -2.7387 -2.7387 0.7340 0.7340 4.4763 4.4763 4.5000 4.5000 8.6900 8.6900 9.1957 9.1957 16.9481 16.9481 17.0314 17.0314 k = 0.4397-0.2538 0.3590 ( 1338 PWs) bands (ev): -7.6935 -7.6935 -7.6219 -7.6219 -7.2436 -7.2436 -7.1656 -7.1656 -7.1409 -7.1409 -2.6739 -2.6739 0.6481 0.6481 4.4575 4.4575 4.4812 4.4812 8.6933 8.6933 9.1430 9.1430 17.0807 17.0807 17.1653 17.1653 k = 0.4483-0.2588 0.3660 ( 1338 PWs) bands (ev): -7.6939 -7.6939 -7.6217 -7.6217 -7.2437 -7.2437 -7.1655 -7.1655 -7.1405 -7.1405 -2.6147 -2.6147 0.5704 0.5704 4.4413 4.4413 4.4649 4.4649 8.6992 8.6992 9.0940 9.0940 17.2056 17.2056 17.2918 17.2918 k = 0.4569-0.2638 0.3731 ( 1346 PWs) bands (ev): -7.6943 -7.6943 -7.6215 -7.6215 -7.2437 -7.2437 -7.1656 -7.1656 -7.1402 -7.1402 -2.5620 -2.5620 0.5022 0.5022 4.4275 4.4275 4.4511 4.4511 8.7075 8.7075 9.0492 9.0492 17.3204 17.3204 17.4083 17.4083 k = 0.4655-0.2688 0.3801 ( 1350 PWs) bands (ev): -7.6946 -7.6946 -7.6214 -7.6214 -7.2437 -7.2437 -7.1656 -7.1656 -7.1399 -7.1399 -2.5170 -2.5170 0.4444 0.4444 4.4162 4.4162 4.4398 4.4398 8.7178 8.7178 9.0089 9.0089 17.4222 17.4222 17.5118 17.5118 k = 0.4741-0.2737 0.3871 ( 1350 PWs) bands (ev): -7.6948 -7.6948 -7.6213 -7.6213 -7.2437 -7.2437 -7.1656 -7.1656 -7.1397 -7.1397 -2.4806 -2.4806 0.3981 0.3981 4.4074 4.4074 4.4310 4.4310 8.7293 8.7293 8.9740 8.9740 17.5075 17.5075 17.5987 17.5987 k = 0.4828-0.2787 0.3942 ( 1350 PWs) bands (ev): -7.6950 -7.6950 -7.6212 -7.6212 -7.2437 -7.2437 -7.1655 -7.1655 -7.1395 -7.1395 -2.4539 -2.4539 0.3642 0.3642 4.4011 4.4011 4.4247 4.4247 8.7407 8.7407 8.9460 8.9460 17.5725 17.5725 17.6651 17.6651 k = 0.4914-0.2837 0.4012 ( 1358 PWs) bands (ev): -7.6951 -7.6951 -7.6212 -7.6212 -7.2438 -7.2438 -7.1656 -7.1656 -7.1395 -7.1395 -2.4375 -2.4375 0.3436 0.3436 4.3974 4.3974 4.4210 4.4210 8.7496 8.7496 8.9271 8.9271 17.6132 17.6132 17.7068 17.7068 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -7.6951 -7.6951 -7.6212 -7.6212 -7.2438 -7.2438 -7.1656 -7.1656 -7.1395 -7.1395 -2.4319 -2.4319 0.3366 0.3366 4.3961 4.3961 4.4197 4.4197 8.7530 8.7530 8.9203 8.9203 17.6271 17.6271 17.7210 17.7210 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -7.6951 -7.6951 -7.6212 -7.6212 -7.2438 -7.2438 -7.1656 -7.1656 -7.1395 -7.1395 -2.4319 -2.4319 0.3366 0.3366 4.3961 4.3961 4.4197 4.4197 8.7530 8.7530 8.9203 8.9203 17.6271 17.6271 17.7210 17.7210 k = 0.5000-0.2787 0.4153 ( 1358 PWs) bands (ev): -7.6965 -7.6937 -7.6215 -7.6209 -7.2460 -7.2415 -7.1660 -7.1652 -7.1401 -7.1389 -2.4318 -2.4316 0.3369 0.3374 4.3913 4.3950 4.4162 4.4173 8.7577 8.7605 8.9260 8.9269 17.6079 17.6137 17.6975 17.7097 k = 0.5000-0.2688 0.4223 ( 1358 PWs) bands (ev): -7.6978 -7.6923 -7.6218 -7.6205 -7.2483 -7.2393 -7.1663 -7.1648 -7.1408 -7.1383 -2.4310 -2.4308 0.3383 0.3393 4.3808 4.3879 4.4069 4.4093 8.7745 8.7802 8.9441 8.9457 17.5551 17.5672 17.6457 17.6660 k = 0.5000-0.2588 0.4294 ( 1354 PWs) bands (ev): -7.6991 -7.6909 -7.6220 -7.6201 -7.2506 -7.2372 -7.1666 -7.1644 -7.1416 -7.1379 -2.4298 -2.4294 0.3406 0.3421 4.3648 4.3749 4.3919 4.3959 8.8034 8.8117 8.9742 8.9767 17.4707 17.4885 17.5730 17.5977 k = 0.5000-0.2489 0.4364 ( 1350 PWs) bands (ev): -7.7003 -7.6894 -7.6223 -7.6198 -7.2529 -7.2350 -7.1668 -7.1639 -7.1425 -7.1375 -2.4281 -2.4275 0.3440 0.3461 4.3435 4.3560 4.3716 4.3778 8.8440 8.8549 9.0161 9.0194 17.3606 17.3821 17.4811 17.5092 k = 0.5000-0.2389 0.4434 ( 1346 PWs) bands (ev): -7.7015 -7.6879 -7.6225 -7.6194 -7.2553 -7.2328 -7.1671 -7.1634 -7.1434 -7.1372 -2.4259 -2.4252 0.3484 0.3510 4.3173 4.3315 4.3466 4.3553 8.8958 8.9092 9.0694 9.0734 17.2316 17.2548 17.3696 17.4012 k = 0.5000-0.2289 0.4505 ( 1346 PWs) bands (ev): -7.7027 -7.6864 -7.6227 -7.6190 -7.2576 -7.2307 -7.1673 -7.1629 -7.1445 -7.1369 -2.4232 -2.4223 0.3538 0.3568 4.2866 4.3017 4.3172 4.3291 8.9586 8.9742 9.1335 9.1383 17.0882 17.1117 17.2393 17.2743 k = 0.5000-0.2190 0.4575 ( 1340 PWs) bands (ev): -7.7038 -7.6849 -7.6229 -7.6186 -7.2600 -7.2286 -7.1676 -7.1623 -7.1455 -7.1367 -2.4201 -2.4191 0.3601 0.3636 4.2519 4.2675 4.2843 4.2996 9.0318 9.0494 9.2079 9.2134 16.9335 16.9568 17.0920 17.1301 k = 0.5000-0.2090 0.4646 ( 1340 PWs) bands (ev): -7.7048 -7.6834 -7.6230 -7.6183 -7.2623 -7.2266 -7.1678 -7.1618 -7.1467 -7.1366 -2.4167 -2.4155 0.3672 0.3712 4.2136 4.2294 4.2485 4.2673 9.1147 9.1343 9.2920 9.2982 16.7698 16.7925 16.9298 16.9706 k = 0.5000-0.1991 0.4716 ( 1336 PWs) bands (ev): -7.7058 -7.6819 -7.6231 -7.6179 -7.2647 -7.2246 -7.1680 -7.1612 -7.1479 -7.1366 -2.4128 -2.4115 0.3751 0.3796 4.1723 4.1881 4.2103 4.2326 9.2069 9.2282 9.3853 9.3921 16.5987 16.6206 16.7554 16.7984 k = 0.5000-0.1891 0.4786 ( 1338 PWs) bands (ev): -7.7068 -7.6805 -7.6232 -7.6175 -7.2670 -7.2226 -7.1682 -7.1606 -7.1492 -7.1366 -2.4087 -2.4072 0.3838 0.3888 4.1286 4.1443 4.1705 4.1960 9.3078 9.3305 9.4870 9.4945 16.4215 16.4427 16.5709 16.6157 k = 0.5000-0.1792 0.4857 ( 1338 PWs) bands (ev): -7.7077 -7.6791 -7.6233 -7.6172 -7.2693 -7.2206 -7.1684 -7.1599 -7.1505 -7.1367 -2.4043 -2.4027 0.3931 0.3986 4.0831 4.0987 4.1297 4.1581 9.4168 9.4407 9.5965 9.6046 16.2394 16.2599 16.3787 16.4247 k = 0.5000-0.1692 0.4927 ( 1338 PWs) bands (ev): -7.7086 -7.6777 -7.6234 -7.6168 -7.2716 -7.2186 -7.1686 -7.1593 -7.1519 -7.1369 -2.3997 -2.3979 0.4029 0.4089 4.0363 4.0519 4.0882 4.1194 9.5332 9.5583 9.7133 9.7221 16.0532 16.0732 16.1804 16.2273 k = 0.5000-0.1593 0.4998 ( 1342 PWs) bands (ev): -7.7094 -7.6764 -7.6234 -7.6165 -7.2739 -7.2167 -7.1688 -7.1586 -7.1534 -7.1371 -2.3949 -2.3930 0.4132 0.4197 3.9888 4.0045 4.0467 4.0804 9.6567 9.6826 9.8368 9.8462 15.8635 15.8833 15.9778 16.0250 k = 0.5000-0.1493 0.5068 ( 1350 PWs) bands (ev): -7.7102 -7.6752 -7.6235 -7.6162 -7.2762 -7.2147 -7.1691 -7.1580 -7.1549 -7.1374 -2.3900 -2.3879 0.4238 0.4308 3.9412 3.9571 4.0056 4.0415 9.7865 9.8130 9.9664 9.9763 15.6711 15.6910 15.7721 15.8192 k = 0.5000-0.1394 0.5138 ( 1350 PWs) bands (ev): -7.7109 -7.6739 -7.6234 -7.6159 -7.2783 -7.2128 -7.1693 -7.1572 -7.1564 -7.1377 -2.3851 -2.3829 0.4347 0.4421 3.8941 3.9101 3.9653 4.0032 9.9222 9.9492 10.1015 10.1121 15.4766 15.4971 15.5648 15.6113 k = 0.5000-0.1294 0.5209 ( 1350 PWs) bands (ev): -7.7116 -7.6728 -7.6234 -7.6157 -7.2803 -7.2108 -7.1696 -7.1579 -7.1565 -7.1381 -2.3802 -2.3778 0.4457 0.4536 3.8480 3.8641 3.9262 3.9659 10.0633 10.0905 10.2416 10.2528 15.2802 15.3020 15.3571 15.4022 k = 0.5000-0.1195 0.5279 ( 1346 PWs) bands (ev): -7.7121 -7.6716 -7.6233 -7.6153 -7.2823 -7.2088 -7.1699 -7.1594 -7.1557 -7.1384 -2.3753 -2.3728 0.4567 0.4650 3.8032 3.8195 3.8887 3.9300 10.2092 10.2365 10.3861 10.3981 15.0823 15.1065 15.1501 15.1927 k = 0.5000-0.1095 0.5349 ( 1338 PWs) bands (ev): -7.7126 -7.6706 -7.6231 -7.6150 -7.2841 -7.2069 -7.1702 -7.1609 -7.1549 -7.1389 -2.3706 -2.3679 0.4675 0.4762 3.7603 3.7768 3.8530 3.8957 10.3593 10.3864 10.5345 10.5472 14.8831 14.9112 14.9452 14.9838 k = 0.5000-0.0995 0.5420 ( 1336 PWs) bands (ev): -7.7131 -7.6696 -7.6230 -7.6148 -7.2858 -7.2049 -7.1707 -7.1622 -7.1541 -7.1393 -2.3660 -2.3633 0.4780 0.4872 3.7197 3.7364 3.8195 3.8635 10.5130 10.5397 10.6860 10.6995 14.6829 14.7165 14.7433 14.7764 k = 0.5000-0.0896 0.5490 ( 1342 PWs) bands (ev): -7.7136 -7.6688 -7.6229 -7.6146 -7.2875 -7.2030 -7.1713 -7.1635 -7.1534 -7.1399 -2.3617 -2.3588 0.4881 0.4976 3.6817 3.6987 3.7884 3.8335 10.6695 10.6955 10.8398 10.8543 14.4823 14.5230 14.5453 14.5713 k = 0.5000-0.0796 0.5561 ( 1346 PWs) bands (ev): -7.7140 -7.6680 -7.6228 -7.6144 -7.2889 -7.2011 -7.1721 -7.1647 -7.1526 -7.1405 -2.3577 -2.3547 0.4975 0.5075 3.6467 3.6639 3.7600 3.8060 10.8279 10.8529 10.9952 11.0108 14.2828 14.3318 14.3517 14.3697 k = 0.5000-0.0697 0.5631 ( 1346 PWs) bands (ev): -7.7144 -7.6673 -7.6227 -7.6142 -7.2903 -7.1992 -7.1731 -7.1655 -7.1518 -7.1411 -2.3541 -2.3509 0.5063 0.5166 3.6150 3.6325 3.7344 3.7813 10.9872 11.0107 11.1510 11.1677 14.0864 14.1440 14.1634 14.1732 k = 0.5000-0.0597 0.5701 ( 1350 PWs) bands (ev): -7.7147 -7.6667 -7.6226 -7.6141 -7.2915 -7.1973 -7.1744 -7.1662 -7.1510 -7.1418 -2.3508 -2.3476 0.5142 0.5248 3.5870 3.6046 3.7119 3.7595 11.1455 11.1672 11.3054 11.3236 13.8948 13.9608 13.9814 13.9835 k = 0.5000-0.0498 0.5772 ( 1346 PWs) bands (ev): -7.7149 -7.6662 -7.6224 -7.6139 -7.2925 -7.1954 -7.1758 -7.1667 -7.1501 -7.1424 -2.3479 -2.3446 0.5212 0.5320 3.5628 3.5806 3.6926 3.7408 11.3006 11.3198 11.4563 11.4761 13.7111 13.7849 13.8032 13.8081 k = 0.5000-0.0398 0.5842 ( 1346 PWs) bands (ev): -7.7152 -7.6657 -7.6223 -7.6138 -7.2933 -7.1935 -7.1773 -7.1670 -7.1493 -7.1431 -2.3456 -2.3422 0.5270 0.5380 3.5427 3.5606 3.6766 3.7253 11.4487 11.4648 11.6000 11.6216 13.5388 13.6199 13.6358 13.6465 k = 0.5000-0.0299 0.5913 ( 1350 PWs) bands (ev): -7.7154 -7.6654 -7.6222 -7.6137 -7.2940 -7.1918 -7.1789 -7.1673 -7.1485 -7.1438 -2.3437 -2.3403 0.5317 0.5428 3.5268 3.5449 3.6640 3.7132 11.5838 11.5962 11.7309 11.7546 13.3840 13.4724 13.4861 13.5024 k = 0.5000-0.0199 0.5983 ( 1348 PWs) bands (ev): -7.7155 -7.6652 -7.6222 -7.6137 -7.2945 -7.1901 -7.1804 -7.1674 -7.1477 -7.1446 -2.3423 -2.3389 0.5350 0.5463 3.5154 3.5336 3.6550 3.7044 11.6966 11.7050 11.8403 11.8660 13.2562 13.3521 13.3629 13.3847 k = 0.5000-0.0100 0.6053 ( 1348 PWs) bands (ev): -7.7155 -7.6651 -7.6221 -7.6136 -7.2948 -7.1887 -7.1817 -7.1675 -7.1469 -7.1453 -2.3415 -2.3380 0.5371 0.5485 3.5085 3.5267 3.6496 3.6991 11.7741 11.7791 11.9154 11.9427 13.1690 13.2718 13.2784 13.3053 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -7.7155 -7.6650 -7.6221 -7.6136 -7.2949 -7.1882 -7.1822 -7.1675 -7.1461 -7.1461 -2.3412 -2.3377 0.5378 0.5492 3.5062 3.5245 3.6478 3.6974 11.8020 11.8056 11.9427 11.9705 13.1375 13.2440 13.2472 13.2769 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -7.7155 -7.6650 -7.6221 -7.6136 -7.2949 -7.1882 -7.1822 -7.1675 -7.1461 -7.1461 -2.3412 -2.3377 0.5378 0.5492 3.5062 3.5245 3.6478 3.6974 11.8020 11.8056 11.9427 11.9705 13.1375 13.2440 13.2472 13.2769 k = 0.4940 0.0103 0.6124 ( 1348 PWs) bands (ev): -7.7155 -7.6650 -7.6221 -7.6136 -7.2948 -7.1885 -7.1819 -7.1675 -7.1466 -7.1455 -2.3423 -2.3389 0.5382 0.5496 3.4988 3.5157 3.6613 3.7079 11.7710 11.7763 11.9455 11.9712 13.1318 13.2176 13.2876 13.3345 k = 0.4881 0.0206 0.6124 ( 1348 PWs) bands (ev): -7.7155 -7.6651 -7.6222 -7.6136 -7.2946 -7.1892 -7.1813 -7.1675 -7.1472 -7.1450 -2.3455 -2.3421 0.5392 0.5506 3.4787 3.4947 3.6962 3.7375 11.6817 11.6858 11.9569 11.9784 13.1508 13.2245 13.3669 13.4184 k = 0.4821 0.0309 0.6124 ( 1350 PWs) bands (ev): -7.7154 -7.6652 -7.6224 -7.6136 -7.2943 -7.1903 -7.1804 -7.1675 -7.1477 -7.1445 -2.3505 -2.3471 0.5406 0.5519 3.4519 3.4686 3.7440 3.7810 11.5516 11.5523 11.9690 11.9868 13.2032 13.2685 13.4636 13.5152 k = 0.4762 0.0412 0.6124 ( 1344 PWs) bands (ev): -7.7151 -7.6653 -7.6225 -7.6136 -7.2939 -7.1915 -7.1794 -7.1674 -7.1482 -7.1439 -2.3568 -2.3535 0.5421 0.5533 3.4229 3.4406 3.8004 3.8344 11.3937 11.3974 11.9773 11.9920 13.2813 13.3399 13.5724 13.6228 k = 0.4702 0.0515 0.6124 ( 1350 PWs) bands (ev): -7.7150 -7.6656 -7.6228 -7.6136 -7.2934 -7.1929 -7.1785 -7.1674 -7.1488 -7.1435 -2.3643 -2.3611 0.5436 0.5546 3.3937 3.4124 3.8633 3.8951 11.2220 11.2290 11.9812 11.9932 13.3771 13.4304 13.6906 13.7392 k = 0.4643 0.0619 0.6124 ( 1350 PWs) bands (ev): -7.7147 -7.6658 -7.6230 -7.6135 -7.2928 -7.1943 -7.1775 -7.1674 -7.1493 -7.1430 -2.3726 -2.3695 0.5448 0.5557 3.3653 3.3847 3.9315 3.9616 11.0439 11.0536 11.9812 11.9910 13.4854 13.5344 13.8163 13.8629 k = 0.4583 0.0722 0.6124 ( 1350 PWs) bands (ev): -7.7145 -7.6661 -7.6233 -7.6135 -7.2921 -7.1957 -7.1766 -7.1673 -7.1497 -7.1425 -2.3815 -2.3785 0.5457 0.5566 3.3380 3.3581 4.0041 4.0327 10.8641 10.8758 11.9781 11.9860 13.6026 13.6480 13.9477 13.9925 k = 0.4524 0.0825 0.6124 ( 1346 PWs) bands (ev): -7.7142 -7.6664 -7.6237 -7.6134 -7.2913 -7.1971 -7.1756 -7.1672 -7.1501 -7.1420 -2.3908 -2.3879 0.5464 0.5571 3.3121 3.3327 4.0802 4.1074 10.6857 10.6988 11.9728 11.9791 13.7264 13.7687 14.0836 14.1265 k = 0.4464 0.0928 0.6124 ( 1350 PWs) bands (ev): -7.7139 -7.6668 -7.6240 -7.6133 -7.2905 -7.1986 -7.1748 -7.1672 -7.1506 -7.1416 -2.4002 -2.3974 0.5467 0.5573 3.2879 3.3088 4.1586 4.1845 10.5110 10.5250 11.9659 11.9708 13.8550 13.8945 14.2225 14.2638 k = 0.4405 0.1031 0.6124 ( 1354 PWs) bands (ev): -7.7135 -7.6672 -7.6244 -7.6133 -7.2897 -7.2000 -7.1741 -7.1671 -7.1510 -7.1412 -2.4095 -2.4068 0.5467 0.5572 3.2653 3.2866 4.2385 4.2631 10.3417 10.3564 11.9579 11.9619 13.9872 14.0243 14.3633 14.4030 k = 0.4345 0.1134 0.6124 ( 1350 PWs) bands (ev): -7.7132 -7.6676 -7.6247 -7.6132 -7.2888 -7.2013 -7.1733 -7.1670 -7.1513 -7.1408 -2.4185 -2.4159 0.5464 0.5568 3.2446 3.2661 4.3187 4.3419 10.1797 10.1946 11.9495 11.9528 14.1222 14.1568 14.5048 14.5430 k = 0.4286 0.1237 0.6124 ( 1350 PWs) bands (ev): -7.7128 -7.6680 -7.6250 -7.6131 -7.2879 -7.2026 -7.1727 -7.1669 -7.1517 -7.1404 -2.4271 -2.4247 0.5459 0.5562 3.2257 3.2473 4.3980 4.4197 10.0264 10.0411 11.9408 11.9439 14.2590 14.2912 14.6454 14.6824 k = 0.4226 0.1340 0.6124 ( 1351 PWs) bands (ev): -7.7125 -7.6685 -7.6253 -7.6131 -7.2870 -7.2039 -7.1721 -7.1668 -7.1520 -7.1401 -2.4352 -2.4328 0.5453 0.5555 3.2087 3.2305 4.4750 4.4951 9.8832 9.8975 11.9323 11.9354 14.3967 14.4265 14.7836 14.8194 k = 0.4167 0.1443 0.6124 ( 1343 PWs) bands (ev): -7.7121 -7.6688 -7.6256 -7.6130 -7.2862 -7.2050 -7.1716 -7.1667 -7.1522 -7.1398 -2.4426 -2.4403 0.5446 0.5547 3.1936 3.2155 4.5485 4.5667 9.7518 9.7654 11.9243 11.9276 14.5346 14.5620 14.9172 14.9518 k = 0.4107 0.1546 0.6124 ( 1343 PWs) bands (ev): -7.7118 -7.6692 -7.6258 -7.6129 -7.2854 -7.2060 -7.1712 -7.1666 -7.1524 -7.1395 -2.4492 -2.4470 0.5438 0.5538 3.1804 3.2024 4.6169 4.6331 9.6336 9.6463 11.9170 11.9205 14.6716 14.6962 15.0433 15.0767 k = 0.4048 0.1650 0.6124 ( 1343 PWs) bands (ev): -7.7115 -7.6695 -7.6261 -7.6129 -7.2847 -7.2069 -7.1709 -7.1665 -7.1526 -7.1393 -2.4550 -2.4528 0.5430 0.5530 3.1693 3.1914 4.6785 4.6925 9.5302 9.5417 11.9106 11.9144 14.8062 14.8278 15.1578 15.1901 k = 0.3988 0.1753 0.6124 ( 1339 PWs) bands (ev): -7.7112 -7.6698 -7.6262 -7.6128 -7.2840 -7.2077 -7.1706 -7.1664 -7.1527 -7.1391 -2.4598 -2.4576 0.5423 0.5522 3.1601 3.1823 4.7320 4.7436 9.4432 9.4533 11.9052 11.9092 14.9368 14.9552 15.2554 15.2865 k = 0.3929 0.1856 0.6124 ( 1342 PWs) bands (ev): -7.7111 -7.6701 -7.6264 -7.6127 -7.2836 -7.2084 -7.1704 -7.1663 -7.1528 -7.1390 -2.4636 -2.4615 0.5417 0.5516 3.1530 3.1752 4.7758 4.7848 9.3738 9.3825 11.9009 11.9051 15.0602 15.0753 15.3291 15.3585 k = 0.3869 0.1959 0.6124 ( 1344 PWs) bands (ev): -7.7109 -7.6703 -7.6265 -7.6127 -7.2832 -7.2088 -7.1702 -7.1663 -7.1529 -7.1389 -2.4663 -2.4642 0.5412 0.5511 3.1479 3.1701 4.8085 4.8148 9.3235 9.3308 11.8977 11.9020 15.1720 15.1846 15.3715 15.3982 k = 0.3810 0.2062 0.6124 ( 1344 PWs) bands (ev): -7.7108 -7.6704 -7.6266 -7.6127 -7.2830 -7.2091 -7.1701 -7.1662 -7.1530 -7.1388 -2.4680 -2.4659 0.5409 0.5508 3.1448 3.1671 4.8291 4.8328 9.2929 9.2991 11.8958 11.9002 15.2644 15.2765 15.3778 15.4008 k = 0.3750 0.2165 0.6124 ( 1350 PWs) bands (ev): -7.7108 -7.6705 -7.6266 -7.6128 -7.2829 -7.2092 -7.1702 -7.1663 -7.1530 -7.1388 -2.4685 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8364 4.8385 9.2827 9.2885 11.8951 11.8996 15.3145 15.3268 15.3621 15.3822 k = 0.3750 0.2165 0.6124 ( 1350 PWs) bands (ev): -7.7108 -7.6705 -7.6266 -7.6128 -7.2829 -7.2092 -7.1702 -7.1663 -7.1530 -7.1388 -2.4685 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8364 4.8385 9.2827 9.2885 11.8951 11.8996 15.3145 15.3268 15.3621 15.3822 k = 0.3690 0.2130 0.6025 ( 1346 PWs) bands (ev): -7.7108 -7.6698 -7.6269 -7.6125 -7.2838 -7.2082 -7.1703 -7.1680 -7.1523 -7.1391 -2.4872 -2.4852 0.5633 0.5734 3.1073 3.1294 4.8769 4.8791 9.3252 9.3314 12.1008 12.1025 15.1880 15.1979 15.2567 15.2735 k = 0.3629 0.2095 0.5926 ( 1346 PWs) bands (ev): -7.7107 -7.6692 -7.6272 -7.6124 -7.2845 -7.2072 -7.1705 -7.1698 -7.1517 -7.1395 -2.5092 -2.5074 0.5879 0.5981 3.0779 3.0997 4.9189 4.9212 9.3692 9.3759 12.2990 12.3006 15.0593 15.0667 15.1616 15.1747 k = 0.3569 0.2060 0.5827 ( 1346 PWs) bands (ev): -7.7106 -7.6687 -7.6275 -7.6123 -7.2851 -7.2063 -7.1716 -7.1707 -7.1510 -7.1398 -2.5348 -2.5332 0.6149 0.6251 3.0557 3.0773 4.9624 4.9648 9.4147 9.4217 12.4859 12.4914 14.9302 14.9361 15.0746 15.0846 k = 0.3508 0.2025 0.5729 ( 1342 PWs) bands (ev): -7.7103 -7.6682 -7.6278 -7.6123 -7.2855 -7.2054 -7.1734 -7.1708 -7.1504 -7.1402 -2.5641 -2.5628 0.6444 0.6547 3.0407 3.0621 5.0073 5.0098 9.4614 9.4688 12.6596 12.6695 14.8019 14.8068 14.9954 15.0023 k = 0.3448 0.1990 0.5630 ( 1342 PWs) bands (ev): -7.7100 -7.6677 -7.6281 -7.6123 -7.2858 -7.2045 -7.1752 -7.1710 -7.1498 -7.1405 -2.5972 -2.5961 0.6770 0.6871 3.0329 3.0540 5.0535 5.0561 9.5093 9.5171 12.8153 12.8302 14.6748 14.6791 14.9225 14.9258 k = 0.3387 0.1956 0.5531 ( 1332 PWs) bands (ev): -7.7096 -7.6673 -7.6284 -7.6125 -7.2859 -7.2036 -7.1769 -7.1711 -7.1492 -7.1408 -2.6340 -2.6333 0.7126 0.7226 3.0322 3.0531 5.1010 5.1037 9.5582 9.5664 12.9484 12.9685 14.5495 14.5534 14.8522 14.8535 k = 0.3327 0.1921 0.5432 ( 1332 PWs) bands (ev): -7.7091 -7.6669 -7.6287 -7.6127 -7.2859 -7.2028 -7.1788 -7.1713 -7.1487 -7.1412 -2.6747 -2.6744 0.7517 0.7615 3.0384 3.0590 5.1497 5.1525 9.6081 9.6167 13.0549 13.0801 14.4257 14.4293 14.7768 14.7843 k = 0.3266 0.1886 0.5334 ( 1330 PWs) bands (ev): -7.7086 -7.6666 -7.6290 -7.6130 -7.2858 -7.2020 -7.1805 -7.1715 -7.1482 -7.1416 -2.7192 -2.7192 0.7944 0.8038 3.0512 3.0717 5.1995 5.2024 9.6586 9.6676 13.1323 13.1619 14.3038 14.3073 14.6948 14.7097 k = 0.3206 0.1851 0.5235 ( 1330 PWs) bands (ev): -7.7080 -7.6663 -7.6293 -7.6134 -7.2855 -7.2013 -7.1824 -7.1716 -7.1477 -7.1419 -2.7676 -2.7672 0.8408 0.8498 3.0706 3.0909 5.2503 5.2533 9.7098 9.7191 13.1807 13.2139 14.1838 14.1873 14.6036 14.6266 k = 0.3145 0.1816 0.5136 ( 1330 PWs) bands (ev): -7.7074 -7.6660 -7.6296 -7.6138 -7.2851 -7.2005 -7.1841 -7.1718 -7.1474 -7.1423 -2.8195 -2.8187 0.8912 0.8997 3.0962 3.1164 5.3021 5.3052 9.7612 9.7709 13.2028 13.2385 14.0658 14.0694 14.5039 14.5345 k = 0.3085 0.1781 0.5037 ( 1336 PWs) bands (ev): -7.7067 -7.6658 -7.6300 -7.6144 -7.2847 -7.1998 -7.1860 -7.1720 -7.1471 -7.1426 -2.8746 -2.8734 0.9457 0.9536 3.1277 3.1478 5.3548 5.3579 9.8128 9.8228 13.2028 13.2402 13.9498 13.9535 14.3973 14.4346 k = 0.3024 0.1746 0.4938 ( 1336 PWs) bands (ev): -7.7059 -7.6655 -7.6304 -7.6150 -7.2841 -7.1991 -7.1877 -7.1721 -7.1468 -7.1430 -2.9328 -2.9312 1.0042 1.0116 3.1650 3.1850 5.4082 5.4114 9.8643 9.8746 13.1856 13.2240 13.8360 13.8398 14.2864 14.3292 k = 0.2964 0.1711 0.4840 ( 1340 PWs) bands (ev): -7.7051 -7.6653 -7.6307 -7.6158 -7.2834 -7.1984 -7.1895 -7.1723 -7.1466 -7.1434 -2.9937 -2.9917 1.0670 1.0736 3.2076 3.2276 5.4623 5.4656 9.9153 9.9260 13.1556 13.1946 13.7242 13.7283 14.1730 14.2203 k = 0.2903 0.1676 0.4741 ( 1340 PWs) bands (ev): -7.7042 -7.6651 -7.6311 -7.6165 -7.2826 -7.1977 -7.1912 -7.1725 -7.1465 -7.1437 -3.0571 -3.0547 1.1339 1.1398 3.2554 3.2754 5.5170 5.5204 9.9657 9.9767 13.1167 13.1559 13.6147 13.6191 14.0589 14.1096 k = 0.2843 0.1641 0.4642 ( 1338 PWs) bands (ev): -7.7032 -7.6649 -7.6314 -7.6173 -7.2817 -7.1971 -7.1929 -7.1726 -7.1464 -7.1440 -3.1227 -3.1200 1.2050 1.2102 3.3081 3.3281 5.5722 5.5757 10.0150 10.0263 13.0717 13.1110 13.5074 13.5121 13.9452 13.9987 k = 0.2782 0.1606 0.4543 ( 1336 PWs) bands (ev): -7.7021 -7.6647 -7.6318 -7.6182 -7.2807 -7.1964 -7.1945 -7.1728 -7.1464 -7.1443 -3.1903 -3.1872 1.2802 1.2846 3.3654 3.3855 5.6277 5.6313 10.0629 10.0745 13.0229 13.0620 13.4023 13.4074 13.8330 13.8885 k = 0.2722 0.1571 0.4445 ( 1336 PWs) bands (ev): -7.7010 -7.6646 -7.6322 -7.6191 -7.2796 -7.1966 -7.1953 -7.1729 -7.1464 -7.1447 -3.2594 -3.2560 1.3595 1.3632 3.4271 3.4473 5.6835 5.6872 10.1090 10.1209 12.9719 13.0105 13.2995 13.3049 13.7234 13.7802 k = 0.2661 0.1536 0.4346 ( 1344 PWs) bands (ev): -7.6999 -7.6644 -7.6326 -7.6201 -7.2785 -7.1982 -7.1948 -7.1731 -7.1466 -7.1450 -3.3300 -3.3263 1.4428 1.4457 3.4930 3.5132 5.7395 5.7432 10.1530 10.1651 12.9198 12.9575 13.1989 13.2047 13.6170 13.6744 k = 0.2601 0.1502 0.4247 ( 1344 PWs) bands (ev): -7.6987 -7.6642 -7.6329 -7.6211 -7.2773 -7.1997 -7.1942 -7.1732 -7.1468 -7.1454 -3.4016 -3.3976 1.5301 1.5321 3.5627 3.5831 5.7955 5.7993 10.1943 10.2067 12.8672 12.9034 13.1008 13.1068 13.5153 13.5724 k = 0.2540 0.1467 0.4148 ( 1340 PWs) bands (ev): -7.6974 -7.6640 -7.6333 -7.6221 -7.2761 -7.2013 -7.1935 -7.1733 -7.1470 -7.1457 -3.4740 -3.4698 1.6212 1.6225 3.6362 3.6568 5.8514 5.8553 10.2327 10.2453 12.8144 12.8481 13.0053 13.0114 13.4193 13.4750 k = 0.2480 0.1432 0.4050 ( 1340 PWs) bands (ev): -7.6961 -7.6638 -7.6337 -7.6232 -7.2748 -7.2029 -7.1928 -7.1734 -7.1473 -7.1460 -3.5470 -3.5426 1.7162 1.7166 3.7132 3.7340 5.9071 5.9111 10.2675 10.2804 12.7612 12.7908 12.9126 12.9183 13.3303 13.3834 k = 0.2419 0.1397 0.3951 ( 1344 PWs) bands (ev): -7.6948 -7.6636 -7.6341 -7.6243 -7.2734 -7.2044 -7.1921 -7.1734 -7.1477 -7.1464 -3.6204 -3.6158 1.8145 1.8148 3.7935 3.8145 5.9625 5.9666 10.2985 10.3116 12.7069 12.7302 12.8233 12.8278 13.2498 13.2988 k = 0.2359 0.1362 0.3852 ( 1344 PWs) bands (ev): -7.6934 -7.6634 -7.6345 -7.6255 -7.2721 -7.2059 -7.1914 -7.1735 -7.1481 -7.1468 -3.6938 -3.6892 1.9160 1.9171 3.8770 3.8981 6.0175 6.0217 10.3254 10.3386 12.6506 12.6645 12.7383 12.7399 13.1795 13.2225 k = 0.2298 0.1327 0.3753 ( 1336 PWs) bands (ev): -7.6918 -7.6632 -7.6348 -7.6265 -7.2706 -7.2074 -7.1906 -7.1735 -7.1485 -7.1471 -3.7672 -3.7624 2.0210 2.0230 3.9633 3.9847 6.0719 6.0762 10.3477 10.3612 12.5912 12.5926 12.6552 12.6579 13.1204 13.1560 k = 0.2238 0.1292 0.3654 ( 1344 PWs) bands (ev): -7.6903 -7.6630 -7.6353 -7.6277 -7.2692 -7.2089 -7.1899 -7.1736 -7.1490 -7.1475 -3.8403 -3.8355 2.1294 2.1322 4.0524 4.0740 6.1256 6.1299 10.3653 10.3790 12.5151 12.5269 12.5739 12.5810 13.0730 13.1000 k = 0.2177 0.1257 0.3556 ( 1342 PWs) bands (ev): -7.6888 -7.6628 -7.6357 -7.6288 -7.2677 -7.2103 -7.1892 -7.1736 -7.1496 -7.1479 -3.9129 -3.9081 2.2413 2.2448 4.1441 4.1660 6.1786 6.1830 10.3781 10.3920 12.4347 12.4577 12.4963 12.5053 13.0369 13.0550 k = 0.2117 0.1222 0.3457 ( 1342 PWs) bands (ev): -7.6872 -7.6626 -7.6361 -7.6299 -7.2662 -7.2117 -7.1884 -7.1736 -7.1501 -7.1482 -3.9850 -3.9801 2.3564 2.3607 4.2382 4.2603 6.2306 6.2351 10.3860 10.4000 12.3533 12.3846 12.4211 12.4298 13.0110 13.0206 k = 0.2056 0.1187 0.3358 ( 1348 PWs) bands (ev): -7.6856 -7.6623 -7.6365 -7.6311 -7.2647 -7.2131 -7.1877 -7.1736 -7.1508 -7.1487 -4.0562 -4.0513 2.4747 2.4797 4.3345 4.3568 6.2816 6.2861 10.3890 10.4033 12.2720 12.3103 12.3466 12.3543 12.9938 12.9956 k = 0.1996 0.1152 0.3259 ( 1344 PWs) bands (ev): -7.6840 -7.6620 -7.6370 -7.6322 -7.2631 -7.2145 -7.1869 -7.1736 -7.1514 -7.1491 -4.1265 -4.1217 2.5961 2.6019 4.4328 4.4554 6.3315 6.3361 10.3874 10.4019 12.1914 12.2363 12.2719 12.2794 12.9785 12.9835 k = 0.1935 0.1117 0.3161 ( 1350 PWs) bands (ev): -7.6824 -7.6617 -7.6374 -7.6333 -7.2616 -7.2158 -7.1862 -7.1735 -7.1522 -7.1496 -4.1957 -4.1910 2.7205 2.7270 4.5330 4.5558 6.3802 6.3847 10.3814 10.3960 12.1118 12.1636 12.1970 12.2055 12.9674 12.9785 k = 0.1875 0.1083 0.3062 ( 1350 PWs) bands (ev): -7.6807 -7.6614 -7.6378 -7.6344 -7.2601 -7.2171 -7.1854 -7.1734 -7.1529 -7.1500 -4.2638 -4.2592 2.8479 2.8551 4.6348 4.6579 6.4275 6.4321 10.3712 10.3860 12.0335 12.0924 12.1224 12.1332 12.9606 12.9769 k = 0.1815 0.1048 0.2963 ( 1354 PWs) bands (ev): -7.6790 -7.6611 -7.6383 -7.6355 -7.2585 -7.2183 -7.1846 -7.1734 -7.1536 -7.1505 -4.3306 -4.3261 2.9782 2.9860 4.7381 4.7615 6.4734 6.4780 10.3571 10.3722 11.9567 12.0229 12.0489 12.0627 12.9559 12.9768 k = 0.1754 0.1013 0.2864 ( 1354 PWs) bands (ev): -7.6773 -7.6608 -7.6387 -7.6366 -7.2570 -7.2195 -7.1838 -7.1732 -7.1544 -7.1509 -4.3959 -4.3916 3.1112 3.1196 4.8427 4.8663 6.5178 6.5225 10.3397 10.3549 11.8816 11.9549 11.9769 11.9943 12.9514 12.9765 k = 0.1694 0.0978 0.2766 ( 1354 PWs) bands (ev): -7.6756 -7.6605 -7.6391 -7.6376 -7.2555 -7.2207 -7.1830 -7.1731 -7.1551 -7.1514 -4.4598 -4.4556 3.2469 3.2559 4.9484 4.9722 6.5607 6.5653 10.3192 10.3344 11.8085 11.8882 11.9073 11.9282 12.9451 12.9740 k = 0.1633 0.0943 0.2667 ( 1354 PWs) bands (ev): -7.6739 -7.6601 -7.6396 -7.6386 -7.2539 -7.2218 -7.1821 -7.1729 -7.1559 -7.1519 -4.5221 -4.5181 3.3852 3.3948 5.0549 5.0789 6.6019 6.6065 10.2960 10.3113 11.7374 11.8224 11.8407 11.8642 12.9351 12.9674 k = 0.1573 0.0908 0.2568 ( 1354 PWs) bands (ev): -7.6723 -7.6597 -7.6400 -7.6396 -7.2524 -7.2228 -7.1813 -7.1727 -7.1567 -7.1524 -4.5827 -4.5789 3.5260 3.5362 5.1620 5.1862 6.6414 6.6460 10.2703 10.2856 11.6687 11.7575 11.7776 11.8026 12.9193 12.9548 k = 0.1512 0.0873 0.2469 ( 1353 PWs) bands (ev): -7.6706 -7.6594 -7.6405 -7.6404 -7.2509 -7.2239 -7.1805 -7.1725 -7.1574 -7.1529 -4.6416 -4.6380 3.6692 3.6799 5.2695 5.2939 6.6792 6.6838 10.2426 10.2578 11.6025 11.6939 11.7177 11.7434 12.8959 12.9344 k = 0.1452 0.0838 0.2370 ( 1353 PWs) bands (ev): -7.6690 -7.6590 -7.6415 -7.6409 -7.2495 -7.2248 -7.1796 -7.1723 -7.1581 -7.1534 -4.6987 -4.6953 3.8148 3.8259 5.3771 5.4016 6.7152 6.7198 10.2129 10.2279 11.5389 11.6321 11.6605 11.6864 12.8632 12.9046 k = 0.1391 0.0803 0.2272 ( 1353 PWs) bands (ev): -7.6674 -7.6586 -7.6423 -7.6413 -7.2481 -7.2257 -7.1788 -7.1720 -7.1588 -7.1540 -4.7539 -4.7507 3.9625 3.9741 5.4845 5.5092 6.7494 6.7540 10.1816 10.1963 11.4782 11.5726 11.6059 11.6318 12.8200 12.8639 k = 0.1331 0.0768 0.2173 ( 1353 PWs) bands (ev): -7.6659 -7.6581 -7.6432 -7.6418 -7.2467 -7.2266 -7.1779 -7.1717 -7.1595 -7.1545 -4.8071 -4.8042 4.1123 4.1243 5.5915 5.6162 6.7819 6.7864 10.1486 10.1630 11.4203 11.5158 11.5538 11.5795 12.7652 12.8115 k = 0.1270 0.0733 0.2074 ( 1365 PWs) bands (ev): -7.6644 -7.6578 -7.6440 -7.6423 -7.2454 -7.2275 -7.1772 -7.1715 -7.1603 -7.1551 -4.8584 -4.8557 4.2641 4.2765 5.6977 5.7225 6.8125 6.8169 10.1142 10.1281 11.3655 11.4615 11.5039 11.5295 12.6985 12.7469 k = 0.1210 0.0698 0.1975 ( 1361 PWs) bands (ev): -7.6630 -7.6574 -7.6447 -7.6427 -7.2441 -7.2282 -7.1763 -7.1711 -7.1609 -7.1557 -4.9076 -4.9052 4.4177 4.4304 5.8029 5.8276 6.8413 6.8457 10.0782 10.0915 11.3139 11.4102 11.4564 11.4819 12.6201 12.6702 k = 0.1149 0.0663 0.1877 ( 1361 PWs) bands (ev): -7.6616 -7.6569 -7.6454 -7.6432 -7.2429 -7.2289 -7.1754 -7.1708 -7.1615 -7.1562 -4.9547 -4.9525 4.5730 4.5860 5.9067 5.9313 6.8683 6.8727 10.0407 10.0531 11.2655 11.3618 11.4114 11.4367 12.5306 12.5821 k = 0.1089 0.0629 0.1778 ( 1361 PWs) bands (ev): -7.6603 -7.6565 -7.6461 -7.6436 -7.2417 -7.2295 -7.1746 -7.1704 -7.1621 -7.1568 -4.9996 -4.9977 4.7298 4.7430 6.0086 6.0331 6.8936 6.8979 10.0013 10.0128 11.2205 11.3163 11.3687 11.3938 12.4312 12.4839 k = 0.1028 0.0594 0.1679 ( 1361 PWs) bands (ev): -7.6590 -7.6560 -7.6467 -7.6441 -7.2406 -7.2301 -7.1738 -7.1700 -7.1626 -7.1574 -5.0424 -5.0407 4.8879 4.9013 6.1085 6.1327 6.9172 6.9214 9.9600 9.9703 11.1788 11.2737 11.3285 11.3533 12.3236 12.3770 k = 0.0968 0.0559 0.1580 ( 1357 PWs) bands (ev): -7.6578 -7.6556 -7.6473 -7.6445 -7.2395 -7.2306 -7.1730 -7.1696 -7.1631 -7.1579 -5.0829 -5.0815 5.0470 5.0607 6.2057 6.2296 6.9391 6.9432 9.9163 9.9253 11.1407 11.2341 11.2908 11.3152 12.2097 12.2634 k = 0.0907 0.0524 0.1482 ( 1359 PWs) bands (ev): -7.6567 -7.6552 -7.6478 -7.6449 -7.2385 -7.2310 -7.1722 -7.1692 -7.1636 -7.1585 -5.1212 -5.1200 5.2070 5.2207 6.3000 6.3235 6.9593 6.9634 9.8698 9.8774 11.1058 11.1971 11.2557 11.2796 12.0914 12.1451 k = 0.0847 0.0489 0.1383 ( 1357 PWs) bands (ev): -7.6557 -7.6547 -7.6483 -7.6454 -7.2376 -7.2314 -7.1714 -7.1688 -7.1640 -7.1590 -5.1572 -5.1561 5.3675 5.3813 6.3910 6.4139 6.9780 6.9819 9.8201 9.8261 11.0744 11.1628 11.2233 11.2464 11.9712 12.0244 k = 0.0786 0.0454 0.1284 ( 1357 PWs) bands (ev): -7.6548 -7.6543 -7.6487 -7.6458 -7.2367 -7.2317 -7.1707 -7.1683 -7.1644 -7.1596 -5.1909 -5.1900 5.5281 5.5418 6.4781 6.5004 6.9951 6.9990 9.7665 9.7710 11.0463 11.1309 11.1937 11.2157 11.8512 11.9034 k = 0.0726 0.0419 0.1185 ( 1349 PWs) bands (ev): -7.6539 -7.6538 -7.6490 -7.6462 -7.2359 -7.2319 -7.1699 -7.1678 -7.1647 -7.1601 -5.2222 -5.2214 5.6884 5.7020 6.5610 6.5825 7.0108 7.0146 9.7085 9.7115 11.0215 11.1012 11.1671 11.1875 11.7337 11.7844 k = 0.0665 0.0384 0.1086 ( 1353 PWs) bands (ev): -7.6534 -7.6532 -7.6494 -7.6466 -7.2353 -7.2321 -7.1693 -7.1674 -7.1650 -7.1606 -5.2511 -5.2505 5.8478 5.8612 6.6392 6.6599 7.0251 7.0288 9.6456 9.6472 10.9995 11.0733 11.1433 11.1619 11.6210 11.6693 k = 0.0605 0.0349 0.0988 ( 1353 PWs) bands (ev): -7.6530 -7.6525 -7.6496 -7.6470 -7.2347 -7.2322 -7.1686 -7.1670 -7.1652 -7.1611 -5.2776 -5.2771 6.0056 6.0187 6.7123 6.7319 7.0381 7.0417 9.5773 9.5777 10.9804 11.0471 11.1226 11.1388 11.5150 11.5602 k = 0.0544 0.0314 0.0889 ( 1361 PWs) bands (ev): -7.6526 -7.6520 -7.6499 -7.6474 -7.2342 -7.2324 -7.1681 -7.1667 -7.1655 -7.1617 -5.3016 -5.3013 6.1608 6.1735 6.7798 6.7983 7.0498 7.0534 9.5032 9.5037 10.9637 11.0222 11.1048 11.1184 11.4178 11.4588 k = 0.0484 0.0279 0.0790 ( 1361 PWs) bands (ev): -7.6522 -7.6515 -7.6501 -7.6477 -7.2337 -7.2324 -7.1675 -7.1663 -7.1656 -7.1622 -5.3232 -5.3229 6.3123 6.3245 6.8413 6.8586 7.0605 7.0640 9.4241 9.4252 10.9491 10.9985 11.0897 11.1006 11.3311 11.3669 k = 0.0423 0.0244 0.0691 ( 1365 PWs) bands (ev): -7.6519 -7.6511 -7.6502 -7.6481 -7.2334 -7.2325 -7.1670 -7.1660 -7.1657 -7.1626 -5.3423 -5.3421 6.4586 6.4702 6.8964 6.9123 7.0702 7.0737 9.3412 9.3426 10.9360 10.9755 11.0773 11.0854 11.2559 11.2855 k = 0.0363 0.0210 0.0593 ( 1367 PWs) bands (ev): -7.6515 -7.6507 -7.6503 -7.6485 -7.2331 -7.2325 -7.1666 -7.1658 -7.1658 -7.1631 -5.3589 -5.3588 6.5976 6.6083 6.9448 6.9592 7.0792 7.0826 9.2563 9.2577 10.9241 10.9535 11.0672 11.0728 11.1932 11.2157 k = 0.0302 0.0175 0.0494 ( 1363 PWs) bands (ev): -7.6512 -7.6504 -7.6503 -7.6488 -7.2328 -7.2325 -7.1662 -7.1657 -7.1655 -7.1635 -5.3729 -5.3729 6.7264 6.7360 6.9863 6.9988 7.0879 7.0910 9.1720 9.1731 10.9129 10.9325 11.0591 11.0626 11.1429 11.1583 k = 0.0242 0.0140 0.0395 ( 1363 PWs) bands (ev): -7.6509 -7.6503 -7.6502 -7.6491 -7.2326 -7.2324 -7.1658 -7.1657 -7.1653 -7.1638 -5.3845 -5.3844 6.8409 6.8491 7.0211 7.0314 7.0965 7.0992 9.0919 9.0927 10.9020 10.9133 11.0529 11.0548 11.1043 11.1133 k = 0.0181 0.0105 0.0296 ( 1363 PWs) bands (ev): -7.6507 -7.6503 -7.6501 -7.6493 -7.2324 -7.2324 -7.1656 -7.1655 -7.1652 -7.1642 -5.3934 -5.3934 6.9350 6.9411 7.0511 7.0583 7.1053 7.1072 9.0206 9.0210 10.8918 10.8969 11.0483 11.0491 11.0762 11.0803 k = 0.0121 0.0070 0.0198 ( 1363 PWs) bands (ev): -7.6505 -7.6502 -7.6500 -7.6496 -7.2323 -7.2323 -7.1655 -7.1653 -7.1651 -7.1645 -5.3999 -5.3999 6.9995 7.0023 7.0812 7.0843 7.1136 7.1146 8.9635 8.9636 10.8829 10.8845 11.0450 11.0452 11.0572 11.0584 k = 0.0060 0.0035 0.0099 ( 1363 PWs) bands (ev): -7.6503 -7.6501 -7.6500 -7.6498 -7.2323 -7.2323 -7.1653 -7.1652 -7.1650 -7.1648 -5.4037 -5.4037 7.0299 7.0302 7.1099 7.1103 7.1195 7.1199 8.9262 8.9263 10.8767 10.8769 11.0431 11.0431 11.0461 11.0463 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.6501 -7.6501 -7.6501 -7.6501 -7.2323 -7.2323 -7.1651 -7.1651 -7.1651 -7.1651 -5.4050 -5.4050 7.0375 7.0375 7.1218 7.1218 7.1218 7.1218 8.9132 8.9132 10.8744 10.8744 11.0424 11.0424 11.0424 11.0424 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.6501 -7.6501 -7.6501 -7.6501 -7.2323 -7.2323 -7.1651 -7.1651 -7.1651 -7.1651 -5.4050 -5.4050 7.0375 7.0375 7.1218 7.1218 7.1218 7.1218 8.9132 8.9132 10.8744 10.8744 11.0424 11.0424 11.0424 11.0424 k = 0.0100 0.0058 0.0041 ( 1363 PWs) bands (ev): -7.6503 -7.6501 -7.6501 -7.6498 -7.2323 -7.2323 -7.1653 -7.1651 -7.1651 -7.1648 -5.4037 -5.4037 7.0297 7.0297 7.1095 7.1095 7.1200 7.1203 8.9266 8.9266 10.8769 10.8769 11.0443 11.0443 11.0450 11.0451 k = 0.0200 0.0115 0.0082 ( 1363 PWs) bands (ev): -7.6505 -7.6501 -7.6501 -7.6496 -7.2323 -7.2323 -7.1655 -7.1652 -7.1652 -7.1645 -5.3997 -5.3997 6.9975 6.9975 7.0833 7.0833 7.1148 7.1155 8.9645 8.9645 10.8844 10.8844 11.0502 11.0502 11.0528 11.0529 k = 0.0300 0.0173 0.0122 ( 1363 PWs) bands (ev): -7.6506 -7.6502 -7.6502 -7.6493 -7.2324 -7.2324 -7.1656 -7.1654 -7.1654 -7.1641 -5.3931 -5.3931 6.9269 6.9269 7.0618 7.0618 7.1063 7.1073 9.0220 9.0220 10.8971 10.8971 11.0604 11.0604 11.0656 11.0658 k = 0.0400 0.0231 0.0163 ( 1363 PWs) bands (ev): -7.6508 -7.6504 -7.6504 -7.6491 -7.2325 -7.2325 -7.1657 -7.1656 -7.1656 -7.1637 -5.3839 -5.3839 6.8241 6.8241 7.0447 7.0447 7.0946 7.0960 9.0925 9.0925 10.9152 10.9152 11.0756 11.0756 11.0834 11.0837 k = 0.0500 0.0289 0.0204 ( 1363 PWs) bands (ev): -7.6509 -7.6505 -7.6505 -7.6488 -7.2326 -7.2326 -7.1659 -7.1659 -7.1657 -7.1633 -5.3721 -5.3721 6.6994 6.6994 7.0275 7.0275 7.0799 7.0816 9.1693 9.1693 10.9392 10.9392 11.0966 11.0966 11.1059 11.1062 k = 0.0600 0.0346 0.0245 ( 1369 PWs) bands (ev): -7.6510 -7.6508 -7.6508 -7.6485 -7.2328 -7.2328 -7.1664 -7.1664 -7.1657 -7.1628 -5.3577 -5.3577 6.5589 6.5589 7.0085 7.0085 7.0623 7.0643 9.2469 9.2469 10.9695 10.9695 11.1244 11.1244 11.1328 11.1332 k = 0.0700 0.0404 0.0286 ( 1363 PWs) bands (ev): -7.6511 -7.6510 -7.6510 -7.6482 -7.2329 -7.2329 -7.1668 -7.1668 -7.1656 -7.1623 -5.3406 -5.3406 6.4070 6.4070 6.9873 6.9873 7.0420 7.0443 9.3202 9.3202 11.0061 11.0061 11.1604 11.1604 11.1638 11.1644 k = 0.0800 0.0462 0.0327 ( 1363 PWs) bands (ev): -7.6513 -7.6513 -7.6512 -7.6479 -7.2331 -7.2331 -7.1673 -7.1673 -7.1655 -7.1617 -5.3210 -5.3210 6.2465 6.2465 6.9638 6.9638 7.0192 7.0218 9.3858 9.3858 11.0486 11.0486 11.1986 11.1992 11.2061 11.2061 k = 0.0900 0.0520 0.0367 ( 1363 PWs) bands (ev): -7.6516 -7.6516 -7.6513 -7.6475 -7.2333 -7.2333 -7.1678 -7.1678 -7.1653 -7.1611 -5.2989 -5.2989 6.0795 6.0795 6.9382 6.9382 6.9942 6.9970 9.4408 9.4408 11.0956 11.0956 11.2367 11.2374 11.2637 11.2637 k = 0.1000 0.0577 0.0408 ( 1357 PWs) bands (ev): -7.6519 -7.6519 -7.6513 -7.6472 -7.2335 -7.2335 -7.1684 -7.1684 -7.1651 -7.1605 -5.2742 -5.2742 5.9076 5.9076 6.9106 6.9106 6.9671 6.9702 9.4840 9.4840 11.1452 11.1452 11.2776 11.2785 11.3352 11.3352 k = 0.1100 0.0635 0.0449 ( 1357 PWs) bands (ev): -7.6523 -7.6523 -7.6513 -7.6469 -7.2337 -7.2337 -7.1690 -7.1690 -7.1648 -7.1598 -5.2470 -5.2470 5.7322 5.7322 6.8812 6.8812 6.9382 6.9415 9.5149 9.5149 11.1958 11.1958 11.3210 11.3221 11.4214 11.4214 k = 0.1200 0.0693 0.0490 ( 1357 PWs) bands (ev): -7.6527 -7.6527 -7.6513 -7.6465 -7.2339 -7.2339 -7.1697 -7.1697 -7.1645 -7.1591 -5.2174 -5.2174 5.5540 5.5540 6.8504 6.8504 6.9078 6.9113 9.5340 9.5340 11.2466 11.2466 11.3662 11.3675 11.5218 11.5218 k = 0.1300 0.0751 0.0531 ( 1360 PWs) bands (ev): -7.6532 -7.6532 -7.6512 -7.6462 -7.2341 -7.2341 -7.1704 -7.1704 -7.1641 -7.1584 -5.1853 -5.1853 5.3738 5.3738 6.8181 6.8181 6.8760 6.8797 9.5423 9.5423 11.2973 11.2973 11.4128 11.4143 11.6346 11.6346 k = 0.1400 0.0808 0.0572 ( 1360 PWs) bands (ev): -7.6537 -7.6537 -7.6512 -7.6459 -7.2344 -7.2344 -7.1712 -7.1712 -7.1637 -7.1577 -5.1508 -5.1508 5.1923 5.1923 6.7848 6.7848 6.8431 6.8469 9.5414 9.5414 11.3478 11.3478 11.4603 11.4619 11.7584 11.7584 k = 0.1500 0.0866 0.0612 ( 1354 PWs) bands (ev): -7.6541 -7.6541 -7.6511 -7.6455 -7.2346 -7.2346 -7.1720 -7.1720 -7.1631 -7.1568 -5.1139 -5.1139 5.0100 5.0100 6.7505 6.7505 6.8093 6.8133 9.5325 9.5325 11.3980 11.3980 11.5081 11.5099 11.8910 11.8910 k = 0.1600 0.0924 0.0653 ( 1354 PWs) bands (ev): -7.6547 -7.6547 -7.6510 -7.6452 -7.2348 -7.2348 -7.1727 -7.1727 -7.1626 -7.1561 -5.0747 -5.0747 4.8274 4.8274 6.7156 6.7156 6.7747 6.7789 9.5173 9.5173 11.4473 11.4473 11.5555 11.5575 12.0310 12.0310 k = 0.1700 0.0981 0.0694 ( 1354 PWs) bands (ev): -7.6553 -7.6553 -7.6509 -7.6448 -7.2350 -7.2350 -7.1736 -7.1736 -7.1621 -7.1553 -5.0332 -5.0332 4.6447 4.6447 6.6801 6.6801 6.7397 6.7440 9.4968 9.4968 11.4956 11.4956 11.6020 11.6042 12.1768 12.1768 k = 0.1800 0.1039 0.0735 ( 1342 PWs) bands (ev): -7.6558 -7.6558 -7.6507 -7.6444 -7.2351 -7.2351 -7.1743 -7.1743 -7.1614 -7.1544 -4.9895 -4.9895 4.4623 4.4623 6.6444 6.6444 6.7045 6.7088 9.4723 9.4723 11.5425 11.5425 11.6472 11.6496 12.3273 12.3273 k = 0.1900 0.1097 0.0776 ( 1345 PWs) bands (ev): -7.6565 -7.6565 -7.6506 -7.6441 -7.2353 -7.2353 -7.1752 -7.1752 -7.1608 -7.1536 -4.9436 -4.9436 4.2805 4.2805 6.6085 6.6085 6.6690 6.6734 9.4446 9.4446 11.5873 11.5873 11.6905 11.6930 12.4814 12.4814 k = 0.2000 0.1155 0.0816 ( 1345 PWs) bands (ev): -7.6571 -7.6571 -7.6504 -7.6438 -7.2354 -7.2354 -7.1760 -7.1760 -7.1602 -7.1528 -4.8956 -4.8956 4.0997 4.0997 6.5727 6.5727 6.6335 6.6379 9.4145 9.4145 11.6297 11.6297 11.7314 11.7341 12.6385 12.6385 k = 0.2100 0.1212 0.0857 ( 1345 PWs) bands (ev): -7.6578 -7.6578 -7.6502 -7.6436 -7.2356 -7.2356 -7.1769 -7.1769 -7.1594 -7.1519 -4.8455 -4.8455 3.9199 3.9199 6.5369 6.5369 6.5982 6.6027 9.3828 9.3828 11.6694 11.6694 11.7694 11.7722 12.7978 12.7978 k = 0.2200 0.1270 0.0898 ( 1345 PWs) bands (ev): -7.6585 -7.6585 -7.6500 -7.6433 -7.2357 -7.2357 -7.1777 -7.1777 -7.1587 -7.1511 -4.7935 -4.7935 3.7416 3.7416 6.5015 6.5015 6.5632 6.5676 9.3498 9.3498 11.7060 11.7060 11.8043 11.8072 12.9586 12.9586 k = 0.2300 0.1328 0.0939 ( 1345 PWs) bands (ev): -7.6592 -7.6592 -7.6498 -7.6430 -7.2358 -7.2358 -7.1786 -7.1786 -7.1580 -7.1503 -4.7395 -4.7395 3.5648 3.5648 6.4665 6.4665 6.5286 6.5330 9.3162 9.3162 11.7391 11.7391 11.8356 11.8387 13.1205 13.1205 k = 0.2400 0.1386 0.0980 ( 1345 PWs) bands (ev): -7.6599 -7.6599 -7.6496 -7.6428 -7.2359 -7.2359 -7.1794 -7.1794 -7.1572 -7.1494 -4.6837 -4.6837 3.3898 3.3898 6.4321 6.4321 6.4945 6.4989 9.2823 9.2823 11.7686 11.7686 11.8633 11.8664 13.2829 13.2829 k = 0.2500 0.1443 0.1021 ( 1351 PWs) bands (ev): -7.6607 -7.6607 -7.6494 -7.6426 -7.2359 -7.2359 -7.1803 -7.1803 -7.1564 -7.1486 -4.6262 -4.6262 3.2169 3.2169 6.3982 6.3982 6.4610 6.4655 9.2483 9.2483 11.7942 11.7942 11.8870 11.8901 13.4452 13.4452 k = 0.2600 0.1501 0.1061 ( 1351 PWs) bands (ev): -7.6614 -7.6614 -7.6492 -7.6424 -7.2360 -7.2360 -7.1811 -7.1811 -7.1556 -7.1478 -4.5671 -4.5671 3.0462 3.0462 6.3652 6.3652 6.4283 6.4327 9.2146 9.2146 11.8161 11.8161 11.9070 11.9100 13.6069 13.6069 k = 0.2700 0.1559 0.1102 ( 1351 PWs) bands (ev): -7.6622 -7.6622 -7.6490 -7.6422 -7.2360 -7.2360 -7.1819 -7.1819 -7.1547 -7.1470 -4.5064 -4.5064 2.8780 2.8780 6.3329 6.3329 6.3964 6.4008 9.1813 9.1813 11.8342 11.8342 11.9231 11.9261 13.7673 13.7673 k = 0.2800 0.1617 0.1143 ( 1356 PWs) bands (ev): -7.6629 -7.6629 -7.6488 -7.6420 -7.2360 -7.2360 -7.1828 -7.1828 -7.1539 -7.1463 -4.4444 -4.4444 2.7124 2.7124 6.3016 6.3016 6.3655 6.3697 9.1487 9.1487 11.8486 11.8486 11.9354 11.9384 13.9259 13.9259 k = 0.2900 0.1674 0.1184 ( 1356 PWs) bands (ev): -7.6637 -7.6637 -7.6485 -7.6419 -7.2360 -7.2360 -7.1835 -7.1835 -7.1530 -7.1455 -4.3812 -4.3812 2.5498 2.5498 6.2712 6.2712 6.3355 6.3396 9.1169 9.1169 11.8595 11.8595 11.9444 11.9472 14.0817 14.0817 k = 0.3000 0.1732 0.1225 ( 1356 PWs) bands (ev): -7.6644 -7.6644 -7.6482 -7.6417 -7.2359 -7.2359 -7.1843 -7.1843 -7.1522 -7.1448 -4.3169 -4.3169 2.3903 2.3903 6.2419 6.2419 6.3065 6.3105 9.0861 9.0861 11.8671 11.8671 11.9500 11.9527 14.2338 14.2338 k = 0.3100 0.1790 0.1266 ( 1356 PWs) bands (ev): -7.6651 -7.6651 -7.6480 -7.6416 -7.2359 -7.2359 -7.1850 -7.1850 -7.1513 -7.1441 -4.2517 -4.2517 2.2342 2.2342 6.2137 6.2137 6.2786 6.2826 9.0564 9.0564 11.8718 11.8718 11.9527 11.9553 14.3810 14.3810 k = 0.3200 0.1848 0.1306 ( 1359 PWs) bands (ev): -7.6659 -7.6659 -7.6477 -7.6415 -7.2358 -7.2358 -7.1857 -7.1857 -7.1504 -7.1434 -4.1859 -4.1859 2.0818 2.0818 6.1867 6.1867 6.2520 6.2557 9.0277 9.0277 11.8737 11.8737 11.9528 11.9552 14.5220 14.5220 k = 0.3300 0.1905 0.1347 ( 1356 PWs) bands (ev): -7.6666 -7.6666 -7.6474 -7.6415 -7.2357 -7.2357 -7.1864 -7.1864 -7.1496 -7.1428 -4.1197 -4.1197 1.9333 1.9333 6.1609 6.1609 6.2265 6.2301 9.0004 9.0004 11.8733 11.8733 11.9506 11.9529 14.6554 14.6554 k = 0.3400 0.1963 0.1388 ( 1356 PWs) bands (ev): -7.6672 -7.6672 -7.6472 -7.6414 -7.2356 -7.2356 -7.1870 -7.1870 -7.1487 -7.1422 -4.0532 -4.0532 1.7892 1.7892 6.1364 6.1364 6.2023 6.2058 8.9744 8.9744 11.8709 11.8709 11.9465 11.9486 14.7794 14.7794 k = 0.3500 0.2021 0.1429 ( 1359 PWs) bands (ev): -7.6680 -7.6680 -7.6469 -7.6414 -7.2355 -7.2355 -7.1876 -7.1876 -7.1479 -7.1416 -3.9870 -3.9870 1.6496 1.6496 6.1132 6.1132 6.1793 6.1827 8.9496 8.9496 11.8669 11.8669 11.9408 11.9428 14.8924 14.8924 k = 0.3600 0.2078 0.1470 ( 1356 PWs) bands (ev): -7.6686 -7.6686 -7.6466 -7.6413 -7.2354 -7.2354 -7.1882 -7.1882 -7.1470 -7.1411 -3.9212 -3.9212 1.5151 1.5151 6.0913 6.0913 6.1578 6.1609 8.9264 8.9264 11.8615 11.8615 11.9339 11.9357 14.9930 14.9930 k = 0.3700 0.2136 0.1511 ( 1350 PWs) bands (ev): -7.6691 -7.6691 -7.6463 -7.6413 -7.2352 -7.2352 -7.1887 -7.1887 -7.1462 -7.1406 -3.8562 -3.8562 1.3860 1.3860 6.0708 6.0708 6.1375 6.1405 8.9046 8.9046 11.8551 11.8551 11.9261 11.9277 15.0801 15.0801 k = 0.3800 0.2194 0.1551 ( 1350 PWs) bands (ev): -7.6697 -7.6697 -7.6460 -7.6414 -7.2351 -7.2351 -7.1892 -7.1892 -7.1454 -7.1401 -3.7925 -3.7925 1.2628 1.2628 6.0517 6.0517 6.1187 6.1215 8.8843 8.8843 11.8479 11.8479 11.9176 11.9191 15.1534 15.1534 k = 0.3900 0.2252 0.1592 ( 1356 PWs) bands (ev): -7.6703 -7.6703 -7.6457 -7.6414 -7.2350 -7.2350 -7.1897 -7.1897 -7.1447 -7.1398 -3.7306 -3.7306 1.1460 1.1460 6.0340 6.0340 6.1013 6.1039 8.8655 8.8655 11.8404 11.8404 11.9088 11.9102 15.2132 15.2132 k = 0.4000 0.2309 0.1633 ( 1362 PWs) bands (ev): -7.6709 -7.6709 -7.6455 -7.6415 -7.2349 -7.2349 -7.1902 -7.1902 -7.1440 -7.1395 -3.6709 -3.6709 1.0361 1.0361 6.0178 6.0178 6.0854 6.0877 8.8483 8.8483 11.8326 11.8326 11.9000 11.9012 15.2606 15.2606 k = 0.4100 0.2367 0.1674 ( 1362 PWs) bands (ev): -7.6713 -7.6713 -7.6452 -7.6416 -7.2348 -7.2348 -7.1906 -7.1906 -7.1433 -7.1392 -3.6140 -3.6140 0.9337 0.9337 6.0031 6.0031 6.0709 6.0731 8.8327 8.8327 11.8249 11.8249 11.8913 11.8924 15.2973 15.2973 k = 0.4200 0.2425 0.1715 ( 1356 PWs) bands (ev): -7.6717 -7.6717 -7.6449 -7.6416 -7.2347 -7.2347 -7.1909 -7.1909 -7.1426 -7.1389 -3.5605 -3.5605 0.8395 0.8395 5.9899 5.9899 6.0579 6.0599 8.8187 8.8187 11.8175 11.8175 11.8831 11.8840 15.3248 15.3248 k = 0.4300 0.2483 0.1755 ( 1344 PWs) bands (ev): -7.6720 -7.6720 -7.6446 -7.6417 -7.2345 -7.2345 -7.1912 -7.1912 -7.1420 -7.1387 -3.5111 -3.5111 0.7541 0.7541 5.9782 5.9782 6.0465 6.0482 8.8064 8.8064 11.8106 11.8106 11.8754 11.8762 15.3451 15.3451 k = 0.4400 0.2540 0.1796 ( 1344 PWs) bands (ev): -7.6723 -7.6723 -7.6443 -7.6418 -7.2344 -7.2344 -7.1915 -7.1915 -7.1414 -7.1386 -3.4665 -3.4665 0.6782 0.6782 5.9681 5.9681 6.0366 6.0380 8.7956 8.7956 11.8043 11.8043 11.8684 11.8691 15.3597 15.3597 k = 0.4500 0.2598 0.1837 ( 1356 PWs) bands (ev): -7.6727 -7.6727 -7.6441 -7.6420 -7.2343 -7.2343 -7.1918 -7.1918 -7.1410 -7.1386 -3.4272 -3.4272 0.6125 0.6125 5.9595 5.9595 6.0281 6.0293 8.7864 8.7864 11.7986 11.7986 11.8622 11.8627 15.3699 15.3699 k = 0.4600 0.2656 0.1878 ( 1359 PWs) bands (ev): -7.6730 -7.6730 -7.6438 -7.6421 -7.2343 -7.2343 -7.1920 -7.1920 -7.1405 -7.1386 -3.3941 -3.3941 0.5576 0.5576 5.9524 5.9524 6.0212 6.0222 8.7789 8.7789 11.7938 11.7938 11.8570 11.8574 15.3769 15.3769 k = 0.4700 0.2714 0.1919 ( 1359 PWs) bands (ev): -7.6732 -7.6732 -7.6436 -7.6423 -7.2342 -7.2342 -7.1921 -7.1921 -7.1401 -7.1386 -3.3675 -3.3675 0.5142 0.5142 5.9469 5.9469 6.0159 6.0166 8.7730 8.7730 11.7901 11.7901 11.8529 11.8532 15.3815 15.3815 k = 0.4800 0.2771 0.1960 ( 1353 PWs) bands (ev): -7.6733 -7.6733 -7.6433 -7.6425 -7.2342 -7.2342 -7.1922 -7.1922 -7.1396 -7.1387 -3.3482 -3.3482 0.4828 0.4828 5.9430 5.9430 6.0121 6.0126 8.7689 8.7689 11.7873 11.7873 11.8500 11.8502 15.3844 15.3844 k = 0.4900 0.2829 0.2000 ( 1350 PWs) bands (ev): -7.6733 -7.6733 -7.6431 -7.6427 -7.2341 -7.2341 -7.1922 -7.1922 -7.1393 -7.1388 -3.3364 -3.3364 0.4638 0.4638 5.9406 5.9406 6.0099 6.0102 8.7664 8.7664 11.7856 11.7856 11.8482 11.8483 15.3859 15.3859 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -7.6734 -7.6734 -7.6429 -7.6429 -7.2341 -7.2341 -7.1923 -7.1923 -7.1390 -7.1390 -3.3324 -3.3324 0.4574 0.4574 5.9398 5.9398 6.0093 6.0093 8.7655 8.7655 11.7851 11.7851 11.8476 11.8476 15.3864 15.3864 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -7.6734 -7.6734 -7.6429 -7.6429 -7.2341 -7.2341 -7.1923 -7.1923 -7.1390 -7.1390 -3.3324 -3.3324 0.4574 0.4574 5.9398 5.9398 6.0093 6.0093 8.7655 8.7655 11.7851 11.7851 11.8476 11.8476 15.3864 15.3864 k = 0.5035 0.2787 0.2098 ( 1350 PWs) bands (ev): -7.6749 -7.6719 -7.6428 -7.6428 -7.2366 -7.2317 -7.1929 -7.1916 -7.1390 -7.1390 -3.3315 -3.3313 0.4580 0.4583 5.9320 5.9342 6.0029 6.0030 8.7756 8.7770 11.7845 11.7862 11.8482 11.8483 15.3890 15.3924 k = 0.5069 0.2686 0.2155 ( 1355 PWs) bands (ev): -7.6765 -7.6705 -7.6427 -7.6426 -7.2390 -7.2293 -7.1935 -7.1910 -7.1391 -7.1391 -3.3286 -3.3282 0.4599 0.4606 5.9075 5.9125 5.9870 5.9879 8.8065 8.8094 11.7815 11.7852 11.8526 11.8530 15.3999 15.4066 k = 0.5104 0.2586 0.2211 ( 1359 PWs) bands (ev): -7.6782 -7.6693 -7.6425 -7.6423 -7.2415 -7.2270 -7.1940 -7.1903 -7.1392 -7.1392 -3.3237 -3.3230 0.4633 0.4643 5.8619 5.8694 5.9687 5.9703 8.8567 8.8607 11.7717 11.7771 11.8664 11.8672 15.4181 15.4279 k = 0.5139 0.2486 0.2268 ( 1363 PWs) bands (ev): -7.6799 -7.6682 -7.6422 -7.6418 -7.2440 -7.2247 -7.1945 -7.1895 -7.1393 -7.1393 -3.3167 -3.3158 0.4680 0.4694 5.7955 5.8050 5.9502 5.9521 8.9235 8.9285 11.7538 11.7606 11.8918 11.8926 15.4415 15.4544 k = 0.5174 0.2386 0.2325 ( 1361 PWs) bands (ev): -7.6815 -7.6672 -7.6418 -7.6412 -7.2465 -7.2224 -7.1950 -7.1888 -7.1395 -7.1394 -3.3077 -3.3066 0.4741 0.4758 5.7120 5.7230 5.9304 5.9325 9.0039 9.0097 11.7303 11.7382 11.9277 11.9283 15.4679 15.4835 k = 0.5208 0.2285 0.2381 ( 1357 PWs) bands (ev): -7.6832 -7.6664 -7.6413 -7.6403 -7.2489 -7.2202 -7.1954 -7.1879 -7.1396 -7.1395 -3.2968 -3.2954 0.4815 0.4835 5.6152 5.6274 5.9084 5.9105 9.0947 9.1009 11.7035 11.7122 11.9726 11.9730 15.4940 15.5120 k = 0.5243 0.2185 0.2438 ( 1355 PWs) bands (ev): -7.6848 -7.6657 -7.6408 -7.6393 -7.2513 -7.2180 -7.1957 -7.1871 -7.1398 -7.1396 -3.2838 -3.2823 0.4901 0.4925 5.5080 5.5212 5.8837 5.8858 9.1925 9.1989 11.6757 11.6850 12.0261 12.0263 15.5161 15.5361 k = 0.5278 0.2085 0.2495 ( 1355 PWs) bands (ev): -7.6864 -7.6651 -7.6403 -7.6382 -7.2537 -7.2159 -7.1960 -7.1863 -7.1400 -7.1398 -3.2689 -3.2673 0.4999 0.5026 5.3927 5.4069 5.8564 5.8585 9.2941 9.3004 11.6494 11.6592 12.0874 12.0875 15.5303 15.5517 k = 0.5312 0.1985 0.2552 ( 1351 PWs) bands (ev): -7.6880 -7.6647 -7.6397 -7.6369 -7.2560 -7.2139 -7.1962 -7.1854 -7.1403 -7.1399 -3.2521 -3.2503 0.5108 0.5138 5.2715 5.2864 5.8265 5.8287 9.3962 9.4022 11.6271 11.6371 12.1562 12.1562 15.5326 15.5550 k = 0.5347 0.1884 0.2608 ( 1351 PWs) bands (ev): -7.6896 -7.6644 -7.6391 -7.6355 -7.2583 -7.2120 -7.1963 -7.1846 -7.1406 -7.1401 -3.2334 -3.2315 0.5226 0.5260 5.1459 5.1615 5.7942 5.7965 9.4955 9.5010 11.6115 11.6215 12.2320 12.2321 15.5199 15.5427 k = 0.5382 0.1784 0.2665 ( 1347 PWs) bands (ev): -7.6911 -7.6642 -7.6385 -7.6340 -7.2606 -7.2102 -7.1962 -7.1837 -7.1409 -7.1403 -3.2129 -3.2109 0.5353 0.5390 5.0174 5.0336 5.7599 5.7621 9.5888 9.5934 11.6054 11.6153 12.3147 12.3149 15.4900 15.5129 k = 0.5417 0.1684 0.2722 ( 1349 PWs) bands (ev): -7.6926 -7.6641 -7.6379 -7.6326 -7.2628 -7.2086 -7.1961 -7.1828 -7.1412 -7.1404 -3.1906 -3.1885 0.5487 0.5527 4.8871 4.9039 5.7236 5.7259 9.6728 9.6764 11.6116 11.6213 12.4038 12.4041 15.4424 15.4651 k = 0.5451 0.1584 0.2778 ( 1349 PWs) bands (ev): -7.6940 -7.6641 -7.6373 -7.6310 -7.2649 -7.2072 -7.1958 -7.1819 -7.1416 -7.1406 -3.1665 -3.1644 0.5627 0.5671 4.7562 4.7735 5.6857 5.6880 9.7446 9.7470 11.6328 11.6420 12.4991 12.4994 15.3780 15.4005 k = 0.5486 0.1483 0.2835 ( 1355 PWs) bands (ev): -7.6954 -7.6642 -7.6367 -7.6296 -7.2670 -7.2061 -7.1953 -7.1811 -7.1421 -7.1408 -3.1408 -3.1387 0.5771 0.5818 4.6255 4.6432 5.6464 5.6488 9.8019 9.8030 11.6707 11.6795 12.6001 12.6004 15.2986 15.3211 k = 0.5521 0.1383 0.2892 ( 1357 PWs) bands (ev): -7.6968 -7.6643 -7.6360 -7.6280 -7.2689 -7.2052 -7.1945 -7.1803 -7.1425 -7.1410 -3.1134 -3.1113 0.5917 0.5967 4.4959 4.5140 5.6060 5.6084 9.8432 9.8435 11.7262 11.7346 12.7066 12.7069 15.2069 15.2297 k = 0.5556 0.1283 0.2948 ( 1355 PWs) bands (ev): -7.6980 -7.6644 -7.6354 -7.6265 -7.2708 -7.2045 -7.1935 -7.1794 -7.1430 -7.1411 -3.0845 -3.0825 0.6063 0.6116 4.3680 4.3865 5.5647 5.5671 9.8677 9.8694 11.7989 11.8071 12.8182 12.8185 15.1058 15.1292 k = 0.5590 0.1183 0.3005 ( 1357 PWs) bands (ev): -7.6993 -7.6645 -7.6348 -7.6251 -7.2725 -7.2041 -7.1923 -7.1786 -7.1435 -7.1412 -3.0542 -3.0522 0.6206 0.6262 4.2428 4.2616 5.5228 5.5252 9.8776 9.8805 11.8871 11.8953 12.9346 12.9348 14.9980 15.0224 k = 0.5625 0.1083 0.3062 ( 1347 PWs) bands (ev): -7.7004 -7.6647 -7.6341 -7.6236 -7.2742 -7.2038 -7.1909 -7.1778 -7.1439 -7.1412 -3.0225 -3.0206 0.6343 0.6403 4.1208 4.1399 5.4804 5.4829 9.8746 9.8786 11.9881 11.9968 13.0554 13.0555 14.8865 14.9122 k = 0.5660 0.0982 0.3119 ( 1355 PWs) bands (ev): -7.7015 -7.6649 -7.6336 -7.6223 -7.2757 -7.2038 -7.1895 -7.1770 -7.1444 -7.1413 -2.9896 -2.9878 0.6472 0.6535 4.0027 4.0221 5.4378 5.4403 9.8609 9.8658 12.0984 12.1079 13.1801 13.1802 14.7736 14.8008 k = 0.5694 0.0882 0.3175 ( 1353 PWs) bands (ev): -7.7026 -7.6652 -7.6330 -7.6210 -7.2771 -7.2038 -7.1880 -7.1763 -7.1449 -7.1414 -2.9556 -2.9540 0.6589 0.6655 3.8892 3.9090 5.3953 5.3978 9.8388 9.8444 12.2143 12.2252 13.3084 13.3087 14.6626 14.6918 k = 0.5729 0.0782 0.3232 ( 1348 PWs) bands (ev): -7.7035 -7.6654 -7.6324 -7.6198 -7.2784 -7.2038 -7.1865 -7.1756 -7.1454 -7.1413 -2.9207 -2.9193 0.6690 0.6759 3.7811 3.8011 5.3529 5.3554 9.8103 9.8164 12.3316 12.3442 13.4398 13.4404 14.5570 14.5883 k = 0.5764 0.0682 0.3289 ( 1348 PWs) bands (ev): -7.7045 -7.6657 -7.6318 -7.6187 -7.2796 -7.2039 -7.1849 -7.1749 -7.1460 -7.1413 -2.8850 -2.8838 0.6773 0.6845 3.6790 3.6993 5.3109 5.3134 9.7770 9.7836 12.4450 12.4598 13.5738 13.5749 14.4609 14.4944 k = 0.5799 0.0581 0.3345 ( 1344 PWs) bands (ev): -7.7053 -7.6659 -7.6312 -7.6176 -7.2806 -7.2041 -7.1834 -7.1743 -7.1465 -7.1413 -2.8487 -2.8477 0.6833 0.6908 3.5836 3.6041 5.2694 5.2719 9.7405 9.7473 12.5487 12.5659 13.7099 13.7117 14.3799 14.4155 k = 0.5833 0.0481 0.3402 ( 1346 PWs) bands (ev): -7.7061 -7.6662 -7.6307 -7.6167 -7.2816 -7.2043 -7.1819 -7.1737 -7.1470 -7.1412 -2.8120 -2.8113 0.6867 0.6945 3.4956 3.5163 5.2286 5.2311 9.7017 9.7088 12.6356 12.6549 13.8474 13.8503 14.3208 14.3577 k = 0.5868 0.0381 0.3459 ( 1340 PWs) bands (ev): -7.7068 -7.6665 -7.6302 -7.6159 -7.2823 -7.2045 -7.1803 -7.1731 -7.1475 -7.1411 -2.7752 -2.7748 0.6872 0.6953 3.4156 3.4365 5.1886 5.1911 9.6619 9.6690 12.6981 12.7187 13.9852 13.9899 14.2919 14.3283 k = 0.5903 0.0281 0.3515 ( 1340 PWs) bands (ev): -7.7075 -7.6668 -7.6297 -7.6151 -7.2830 -7.2047 -7.1789 -7.1727 -7.1481 -7.1409 -2.7386 -2.7384 0.6846 0.6930 3.3441 3.3652 5.1496 5.1521 9.6215 9.6287 12.7298 12.7505 14.1213 14.1297 14.3005 14.3330 k = 0.5938 0.0180 0.3572 ( 1339 PWs) bands (ev): -7.7081 -7.6671 -7.6293 -7.6145 -7.2835 -7.2050 -7.1774 -7.1722 -7.1486 -7.1408 -2.7026 -2.7025 0.6788 0.6875 3.2818 3.3030 5.1117 5.1142 9.5813 9.5885 12.7281 12.7471 14.2515 14.2683 14.3528 14.3746 k = 0.5972 0.0080 0.3629 ( 1337 PWs) bands (ev): -7.7087 -7.6675 -7.6289 -7.6139 -7.2839 -7.2054 -7.1760 -7.1718 -7.1491 -7.1405 -2.6675 -2.6671 0.6698 0.6788 3.2289 3.2503 5.0750 5.0775 9.5418 9.5489 12.6947 12.7109 14.3711 14.4025 14.4495 14.4528 k = 0.6007-0.0020 0.3686 ( 1343 PWs) bands (ev): -7.7092 -7.6678 -7.6285 -7.6135 -7.2842 -7.2058 -7.1746 -7.1715 -7.1497 -7.1404 -2.6336 -2.6329 0.6578 0.6670 3.1856 3.2071 5.0397 5.0421 9.5032 9.5103 12.6350 12.6477 14.4898 14.5269 14.5653 14.5726 k = 0.6042-0.0120 0.3742 ( 1341 PWs) bands (ev): -7.7096 -7.6682 -7.6281 -7.6132 -7.2843 -7.2061 -7.1733 -7.1712 -7.1502 -7.1401 -2.6013 -2.6004 0.6432 0.6526 3.1522 3.1738 5.0057 5.0081 9.4660 9.4730 12.5555 12.5648 14.6181 14.6513 14.6939 14.7027 k = 0.6076-0.0221 0.3799 ( 1341 PWs) bands (ev): -7.7100 -7.6685 -7.6278 -7.6129 -7.2844 -7.2066 -7.1720 -7.1709 -7.1507 -7.1399 -2.5711 -2.5699 0.6264 0.6361 3.1284 3.1502 4.9733 4.9756 9.4305 9.4373 12.4617 12.4678 14.7540 14.7818 14.8232 14.8325 k = 0.6111-0.0321 0.3856 ( 1343 PWs) bands (ev): -7.7103 -7.6689 -7.6275 -7.6127 -7.2843 -7.2070 -7.1707 -7.1707 -7.1512 -7.1397 -2.5434 -2.5419 0.6083 0.6181 3.1142 3.1360 4.9424 4.9447 9.3967 9.4033 12.3580 12.3614 14.8905 14.9132 14.9497 14.9602 k = 0.6146-0.0421 0.3912 ( 1348 PWs) bands (ev): -7.7106 -7.6693 -7.6273 -7.6126 -7.2841 -7.2076 -7.1705 -7.1695 -7.1517 -7.1395 -2.5188 -2.5171 0.5896 0.5996 3.1091 3.1310 4.9132 4.9155 9.3649 9.3714 12.2479 12.2489 15.0194 15.0372 15.0723 15.0845 k = 0.6181-0.0521 0.3969 ( 1346 PWs) bands (ev): -7.7107 -7.6697 -7.6270 -7.6126 -7.2838 -7.2081 -7.1704 -7.1684 -7.1522 -7.1392 -2.4977 -2.4959 0.5715 0.5815 3.1127 3.1347 4.8858 4.8880 9.3353 9.3415 12.1326 12.1337 15.1344 15.1484 15.1875 15.2022 k = 0.6215-0.0621 0.4026 ( 1346 PWs) bands (ev): -7.7108 -7.6701 -7.6268 -7.6126 -7.2834 -7.2086 -7.1702 -7.1673 -7.1526 -7.1390 -2.4808 -2.4788 0.5549 0.5648 3.1245 3.1466 4.8601 4.8623 9.3078 9.3139 12.0143 12.0172 15.2331 15.2454 15.2862 15.3041 k = 0.6250-0.0722 0.4082 ( 1350 PWs) bands (ev): -7.7108 -7.6705 -7.6266 -7.6128 -7.2829 -7.2092 -7.1702 -7.1663 -7.1530 -7.1388 -2.4685 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8364 4.8385 9.2827 9.2885 11.8951 11.8996 15.3145 15.3268 15.3621 15.3822 k = 0.6250-0.0722 0.4082 ( 1350 PWs) bands (ev): -7.7108 -7.6705 -7.6266 -7.6128 -7.2829 -7.2092 -7.1702 -7.1663 -7.1530 -7.1388 -2.4685 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8364 4.8385 9.2827 9.2885 11.8951 11.8996 15.3145 15.3268 15.3621 15.3822 k = 0.6190-0.0687 0.4180 ( 1344 PWs) bands (ev): -7.7108 -7.6704 -7.6266 -7.6127 -7.2830 -7.2091 -7.1701 -7.1662 -7.1530 -7.1388 -2.4680 -2.4659 0.5409 0.5508 3.1448 3.1671 4.8291 4.8328 9.2929 9.2991 11.8958 11.9002 15.2644 15.2765 15.3778 15.4008 k = 0.6131-0.0653 0.4277 ( 1344 PWs) bands (ev): -7.7109 -7.6703 -7.6265 -7.6127 -7.2832 -7.2088 -7.1702 -7.1663 -7.1529 -7.1389 -2.4663 -2.4642 0.5412 0.5511 3.1479 3.1701 4.8085 4.8148 9.3235 9.3308 11.8977 11.9020 15.1720 15.1846 15.3715 15.3982 k = 0.6071-0.0619 0.4374 ( 1342 PWs) bands (ev): -7.7111 -7.6701 -7.6264 -7.6127 -7.2836 -7.2084 -7.1704 -7.1663 -7.1528 -7.1390 -2.4636 -2.4615 0.5417 0.5516 3.1530 3.1752 4.7758 4.7848 9.3738 9.3825 11.9009 11.9051 15.0602 15.0753 15.3291 15.3585 k = 0.6012-0.0584 0.4471 ( 1339 PWs) bands (ev): -7.7112 -7.6698 -7.6262 -7.6128 -7.2840 -7.2077 -7.1706 -7.1664 -7.1527 -7.1391 -2.4598 -2.4576 0.5423 0.5522 3.1601 3.1823 4.7320 4.7436 9.4432 9.4533 11.9052 11.9092 14.9368 14.9552 15.2554 15.2865 k = 0.5952-0.0550 0.4568 ( 1343 PWs) bands (ev): -7.7115 -7.6695 -7.6261 -7.6129 -7.2847 -7.2069 -7.1709 -7.1665 -7.1526 -7.1393 -2.4550 -2.4528 0.5430 0.5530 3.1693 3.1914 4.6785 4.6925 9.5302 9.5417 11.9106 11.9144 14.8062 14.8278 15.1578 15.1901 k = 0.5893-0.0515 0.4666 ( 1343 PWs) bands (ev): -7.7118 -7.6692 -7.6258 -7.6129 -7.2854 -7.2060 -7.1712 -7.1666 -7.1524 -7.1395 -2.4492 -2.4470 0.5438 0.5538 3.1804 3.2024 4.6169 4.6331 9.6336 9.6463 11.9170 11.9205 14.6716 14.6962 15.0433 15.0767 k = 0.5833-0.0481 0.4763 ( 1343 PWs) bands (ev): -7.7121 -7.6688 -7.6256 -7.6130 -7.2862 -7.2050 -7.1716 -7.1667 -7.1522 -7.1398 -2.4426 -2.4403 0.5446 0.5547 3.1936 3.2155 4.5485 4.5667 9.7518 9.7654 11.9243 11.9276 14.5346 14.5620 14.9172 14.9518 k = 0.5774-0.0447 0.4860 ( 1351 PWs) bands (ev): -7.7125 -7.6685 -7.6253 -7.6131 -7.2870 -7.2039 -7.1721 -7.1668 -7.1520 -7.1401 -2.4352 -2.4328 0.5453 0.5555 3.2087 3.2305 4.4750 4.4951 9.8832 9.8975 11.9323 11.9354 14.3967 14.4265 14.7836 14.8194 k = 0.5714-0.0412 0.4957 ( 1350 PWs) bands (ev): -7.7128 -7.6680 -7.6250 -7.6131 -7.2879 -7.2026 -7.1727 -7.1669 -7.1517 -7.1404 -2.4271 -2.4247 0.5459 0.5562 3.2257 3.2473 4.3980 4.4197 10.0264 10.0411 11.9408 11.9439 14.2590 14.2912 14.6454 14.6824 k = 0.5655-0.0378 0.5055 ( 1350 PWs) bands (ev): -7.7132 -7.6676 -7.6247 -7.6132 -7.2888 -7.2013 -7.1733 -7.1670 -7.1513 -7.1408 -2.4185 -2.4159 0.5464 0.5568 3.2446 3.2661 4.3187 4.3419 10.1797 10.1946 11.9495 11.9528 14.1222 14.1568 14.5048 14.5430 k = 0.5595-0.0344 0.5152 ( 1354 PWs) bands (ev): -7.7135 -7.6672 -7.6244 -7.6133 -7.2897 -7.2000 -7.1741 -7.1671 -7.1510 -7.1412 -2.4095 -2.4068 0.5467 0.5572 3.2653 3.2866 4.2385 4.2631 10.3417 10.3564 11.9579 11.9619 13.9872 14.0243 14.3633 14.4030 k = 0.5536-0.0309 0.5249 ( 1350 PWs) bands (ev): -7.7139 -7.6668 -7.6240 -7.6133 -7.2905 -7.1986 -7.1748 -7.1672 -7.1506 -7.1416 -2.4002 -2.3974 0.5467 0.5573 3.2879 3.3088 4.1586 4.1845 10.5110 10.5250 11.9659 11.9708 13.8550 13.8945 14.2225 14.2638 k = 0.5476-0.0275 0.5346 ( 1346 PWs) bands (ev): -7.7142 -7.6664 -7.6237 -7.6134 -7.2913 -7.1971 -7.1756 -7.1672 -7.1501 -7.1420 -2.3908 -2.3879 0.5464 0.5571 3.3121 3.3327 4.0802 4.1074 10.6857 10.6988 11.9728 11.9791 13.7264 13.7687 14.0836 14.1265 k = 0.5417-0.0241 0.5443 ( 1350 PWs) bands (ev): -7.7145 -7.6661 -7.6233 -7.6135 -7.2921 -7.1957 -7.1766 -7.1673 -7.1497 -7.1425 -2.3815 -2.3785 0.5457 0.5566 3.3380 3.3581 4.0041 4.0327 10.8641 10.8758 11.9781 11.9860 13.6026 13.6480 13.9477 13.9925 k = 0.5357-0.0206 0.5541 ( 1350 PWs) bands (ev): -7.7147 -7.6658 -7.6230 -7.6135 -7.2928 -7.1943 -7.1775 -7.1674 -7.1493 -7.1430 -2.3726 -2.3695 0.5448 0.5557 3.3653 3.3847 3.9315 3.9616 11.0439 11.0536 11.9812 11.9910 13.4854 13.5344 13.8163 13.8629 k = 0.5298-0.0172 0.5638 ( 1350 PWs) bands (ev): -7.7150 -7.6656 -7.6228 -7.6136 -7.2934 -7.1929 -7.1785 -7.1674 -7.1488 -7.1435 -2.3643 -2.3611 0.5436 0.5546 3.3937 3.4124 3.8633 3.8951 11.2220 11.2290 11.9812 11.9932 13.3771 13.4304 13.6906 13.7392 k = 0.5238-0.0137 0.5735 ( 1344 PWs) bands (ev): -7.7151 -7.6653 -7.6225 -7.6136 -7.2939 -7.1915 -7.1794 -7.1674 -7.1482 -7.1439 -2.3568 -2.3535 0.5421 0.5533 3.4229 3.4406 3.8004 3.8344 11.3937 11.3974 11.9773 11.9920 13.2813 13.3399 13.5724 13.6228 k = 0.5179-0.0103 0.5832 ( 1350 PWs) bands (ev): -7.7154 -7.6652 -7.6224 -7.6136 -7.2943 -7.1903 -7.1804 -7.1675 -7.1477 -7.1445 -2.3505 -2.3471 0.5406 0.5519 3.4519 3.4686 3.7440 3.7810 11.5516 11.5523 11.9690 11.9868 13.2032 13.2685 13.4636 13.5152 k = 0.5119-0.0069 0.5929 ( 1348 PWs) bands (ev): -7.7155 -7.6651 -7.6222 -7.6136 -7.2946 -7.1892 -7.1813 -7.1675 -7.1472 -7.1450 -2.3455 -2.3421 0.5392 0.5506 3.4787 3.4947 3.6962 3.7375 11.6817 11.6858 11.9569 11.9784 13.1508 13.2245 13.3669 13.4184 k = 0.5060-0.0034 0.6027 ( 1348 PWs) bands (ev): -7.7155 -7.6650 -7.6221 -7.6136 -7.2948 -7.1885 -7.1819 -7.1675 -7.1466 -7.1455 -2.3423 -2.3389 0.5382 0.5496 3.4988 3.5157 3.6613 3.7079 11.7710 11.7763 11.9455 11.9712 13.1318 13.2176 13.2876 13.3345 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -7.7155 -7.6650 -7.6221 -7.6136 -7.2949 -7.1882 -7.1822 -7.1675 -7.1461 -7.1461 -2.3412 -2.3377 0.5378 0.5492 3.5062 3.5245 3.6478 3.6974 11.8020 11.8056 11.9427 11.9705 13.1375 13.2440 13.2472 13.2769 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -7.7155 -7.6650 -7.6221 -7.6136 -7.2949 -7.1882 -7.1822 -7.1675 -7.1461 -7.1461 -2.3412 -2.3377 0.5378 0.5492 3.5062 3.5245 3.6478 3.6974 11.8020 11.8056 11.9427 11.9705 13.1375 13.2440 13.2472 13.2769 k = 0.5000 0.0070 0.6024 ( 1348 PWs) bands (ev): -7.7155 -7.6650 -7.6222 -7.6136 -7.2948 -7.1882 -7.1822 -7.1675 -7.1461 -7.1461 -2.3434 -2.3400 0.5395 0.5509 3.4903 3.5067 3.6713 3.7160 11.7758 11.7833 11.9641 11.9895 13.0885 13.1700 13.3049 13.3601 k = 0.5000 0.0141 0.5925 ( 1348 PWs) bands (ev): -7.7154 -7.6650 -7.6223 -7.6136 -7.2947 -7.1883 -7.1823 -7.1676 -7.1461 -7.1460 -2.3500 -2.3467 0.5445 0.5558 3.4553 3.4717 3.7220 3.7607 11.7221 11.7326 12.0044 12.0273 13.0187 13.0928 13.4032 13.4645 k = 0.5000 0.0211 0.5825 ( 1350 PWs) bands (ev): -7.7153 -7.6650 -7.6225 -7.6136 -7.2946 -7.1884 -7.1825 -7.1677 -7.1461 -7.1460 -2.3609 -2.3577 0.5525 0.5638 3.4167 3.4343 3.7830 3.8182 11.6600 11.6722 12.0417 12.0633 12.9604 13.0299 13.5118 13.5751 k = 0.5000 0.0282 0.5725 ( 1348 PWs) bands (ev): -7.7151 -7.6650 -7.6227 -7.6135 -7.2943 -7.1886 -7.1827 -7.1678 -7.1461 -7.1459 -2.3759 -2.3728 0.5634 0.5745 3.3805 3.3992 3.8496 3.8827 11.5954 11.6085 12.0662 12.0879 12.9216 12.9860 13.6264 13.6905 k = 0.5000 0.0352 0.5626 ( 1346 PWs) bands (ev): -7.7148 -7.6650 -7.6230 -7.6135 -7.2940 -7.1888 -7.1830 -7.1679 -7.1460 -7.1459 -2.3947 -2.3918 0.5764 0.5874 3.3491 3.3687 3.9199 3.9518 11.5302 11.5438 12.0722 12.0959 12.9067 12.9648 13.7459 13.8103 k = 0.5000 0.0422 0.5526 ( 1348 PWs) bands (ev): -7.7145 -7.6650 -7.6234 -7.6135 -7.2937 -7.1891 -7.1833 -7.1681 -7.1460 -7.1458 -2.4171 -2.4144 0.5912 0.6020 3.3237 3.3439 3.9932 4.0243 11.4652 11.4793 12.0571 12.0851 12.9172 12.9684 13.8692 13.9337 k = 0.5000 0.0493 0.5427 ( 1348 PWs) bands (ev): -7.7141 -7.6649 -7.6239 -7.6136 -7.2932 -7.1894 -7.1837 -7.1683 -7.1460 -7.1457 -2.4426 -2.4402 0.6070 0.6176 3.3052 3.3257 4.0688 4.0993 11.4012 11.4156 12.0234 12.0567 12.9504 12.9952 13.9961 14.0603 k = 0.5000 0.0563 0.5327 ( 1348 PWs) bands (ev): -7.7137 -7.6649 -7.6243 -7.6136 -7.2927 -7.1897 -7.1842 -7.1685 -7.1459 -7.1455 -2.4710 -2.4689 0.6231 0.6336 3.2940 3.3149 4.1464 4.1765 11.3381 11.3528 11.9757 12.0140 13.0016 13.0411 14.1260 14.1899 k = 0.5000 0.0634 0.5228 ( 1344 PWs) bands (ev): -7.7132 -7.6649 -7.6248 -7.6137 -7.2921 -7.1901 -7.1847 -7.1688 -7.1458 -7.1454 -2.5018 -2.5000 0.6390 0.6492 3.2909 3.3120 4.2255 4.2552 11.2762 11.2911 11.9190 11.9617 13.0658 13.1015 14.2587 14.3220 k = 0.5000 0.0704 0.5128 ( 1342 PWs) bands (ev): -7.7127 -7.6648 -7.6253 -7.6139 -7.2914 -7.1905 -7.1853 -7.1691 -7.1458 -7.1452 -2.5348 -2.5333 0.6539 0.6639 3.2962 3.3176 4.3058 4.3352 11.2154 11.2304 11.8574 11.9034 13.1386 13.1717 14.3938 14.4564 k = 0.5000 0.0774 0.5028 ( 1342 PWs) bands (ev): -7.7121 -7.6648 -7.6259 -7.6141 -7.2907 -7.1910 -7.1859 -7.1694 -7.1457 -7.1451 -2.5694 -2.5682 0.6673 0.6770 3.3104 3.3319 4.3870 4.4162 11.1554 11.1704 11.7939 11.8425 13.2166 13.2481 14.5309 14.5925 k = 0.5000 0.0845 0.4929 ( 1344 PWs) bands (ev): -7.7115 -7.6648 -7.6265 -7.6144 -7.2899 -7.1915 -7.1865 -7.1699 -7.1456 -7.1449 -2.6054 -2.6046 0.6787 0.6881 3.3337 3.3553 4.4688 4.4977 11.0961 11.1108 11.7307 11.7811 13.2970 13.3276 14.6697 14.7297 k = 0.5000 0.0915 0.4829 ( 1344 PWs) bands (ev): -7.7108 -7.6647 -7.6271 -7.6148 -7.2890 -7.1920 -7.1873 -7.1703 -7.1454 -7.1447 -2.6425 -2.6420 0.6877 0.6968 3.3662 3.3880 4.5508 4.5795 11.0369 11.0512 11.6697 11.7211 13.3772 13.4073 14.8092 14.8667 k = 0.5000 0.0986 0.4730 ( 1344 PWs) bands (ev): -7.7100 -7.6647 -7.6277 -7.6153 -7.2880 -7.1925 -7.1880 -7.1708 -7.1453 -7.1445 -2.6803 -2.6800 0.6940 0.7028 3.4080 3.4298 4.6328 4.6612 10.9775 10.9911 11.6120 11.6639 13.4541 13.4842 14.9477 15.0008 k = 0.5000 0.1056 0.4630 ( 1352 PWs) bands (ev): -7.7093 -7.6647 -7.6284 -7.6159 -7.2870 -7.1931 -7.1889 -7.1713 -7.1451 -7.1443 -2.7186 -2.7184 0.6975 0.7060 3.4589 3.4808 4.7145 4.7426 10.9172 10.9298 11.5589 11.6106 13.5245 13.5544 15.0799 15.1246 k = 0.5000 0.1127 0.4531 ( 1352 PWs) bands (ev): -7.7084 -7.6646 -7.6291 -7.6165 -7.2858 -7.1937 -7.1898 -7.1719 -7.1450 -7.1441 -2.7572 -2.7568 0.6981 0.7063 3.5188 3.5407 4.7956 4.8234 10.8557 10.8668 11.5112 11.5623 13.5835 13.6133 15.1844 15.2113 k = 0.5000 0.1197 0.4431 ( 1352 PWs) bands (ev): -7.7075 -7.6645 -7.6297 -7.6173 -7.2846 -7.1942 -7.1907 -7.1725 -7.1447 -7.1439 -2.7958 -2.7951 0.6960 0.7040 3.5872 3.6092 4.8758 4.9032 10.7922 10.8016 11.4698 11.5196 13.6254 13.6542 15.1860 15.2074 k = 0.5000 0.1267 0.4331 ( 1346 PWs) bands (ev): -7.7065 -7.6644 -7.6304 -7.6181 -7.2833 -7.1947 -7.1916 -7.1732 -7.1445 -7.1436 -2.8340 -2.8331 0.6914 0.6990 3.6638 3.6858 4.9549 4.9819 10.7262 10.7337 11.4350 11.4832 13.6429 13.6695 15.1052 15.1400 k = 0.5000 0.1338 0.4232 ( 1350 PWs) bands (ev): -7.7056 -7.6644 -7.6310 -7.6190 -7.2819 -7.1952 -7.1926 -7.1739 -7.1442 -7.1434 -2.8717 -2.8706 0.6844 0.6917 3.7481 3.7701 5.0325 5.0590 10.6573 10.6627 11.4072 11.4534 13.6289 13.6520 15.0355 15.0742 k = 0.5000 0.1408 0.4132 ( 1356 PWs) bands (ev): -7.7046 -7.6643 -7.6317 -7.6201 -7.2804 -7.1958 -7.1936 -7.1747 -7.1440 -7.1431 -2.9087 -2.9073 0.6753 0.6823 3.8396 3.8615 5.1084 5.1344 10.5851 10.5883 11.3863 11.4304 13.5800 13.5989 15.0005 15.0376 k = 0.5000 0.1479 0.4033 ( 1356 PWs) bands (ev): -7.7035 -7.6642 -7.6324 -7.6212 -7.2788 -7.1965 -7.1945 -7.1755 -7.1437 -7.1429 -2.9448 -2.9433 0.6645 0.6712 3.9376 3.9595 5.1824 5.2077 10.5093 10.5105 11.3725 11.4143 13.4978 13.5136 15.0015 15.0348 k = 0.5000 0.1549 0.3933 ( 1354 PWs) bands (ev): -7.7023 -7.6642 -7.6331 -7.6224 -7.2772 -7.1974 -7.1952 -7.1763 -7.1434 -7.1426 -2.9799 -2.9782 0.6523 0.6587 4.0417 4.0634 5.2542 5.2788 10.4289 10.4299 11.3656 11.4051 13.3893 13.4044 15.0318 15.0610 k = 0.5000 0.1619 0.3834 ( 1352 PWs) bands (ev): -7.7011 -7.6641 -7.6338 -7.6237 -7.2754 -7.1984 -7.1957 -7.1772 -7.1430 -7.1423 -3.0138 -3.0119 0.6390 0.6450 4.1511 4.1727 5.3234 5.3474 10.3436 10.3463 11.3652 11.4024 13.2633 13.2797 15.0826 15.1085 k = 0.5000 0.1690 0.3734 ( 1350 PWs) bands (ev): -7.6998 -7.6640 -7.6344 -7.6250 -7.2736 -7.1997 -7.1961 -7.1780 -7.1427 -7.1420 -3.0464 -3.0444 0.6248 0.6305 4.2652 4.2867 5.3900 5.4131 10.2546 10.2588 11.3710 11.4060 13.1283 13.1464 15.1458 15.1695 k = 0.5000 0.1760 0.3634 ( 1350 PWs) bands (ev): -7.6985 -7.6639 -7.6351 -7.6264 -7.2716 -7.2011 -7.1964 -7.1789 -7.1424 -7.1418 -3.0776 -3.0756 0.6101 0.6155 4.3835 4.4047 5.4538 5.4760 10.1617 10.1671 11.3826 11.4156 12.9904 13.0100 15.2154 15.2378 k = 0.5000 0.1831 0.3535 ( 1352 PWs) bands (ev): -7.6972 -7.6639 -7.6358 -7.6279 -7.2697 -7.2026 -7.1966 -7.1798 -7.1420 -7.1415 -3.1073 -3.1052 0.5952 0.6002 4.5051 4.5261 5.5144 5.5356 10.0649 10.0713 11.3997 11.4306 12.8538 12.8744 15.2862 15.3080 k = 0.5000 0.1901 0.3435 ( 1352 PWs) bands (ev): -7.6958 -7.6639 -7.6365 -7.6294 -7.2676 -7.2042 -7.1967 -7.1808 -7.1417 -7.1412 -3.1354 -3.1333 0.5802 0.5850 4.6295 4.6502 5.5717 5.5919 9.9645 9.9715 11.4217 11.4507 12.7218 12.7428 15.3540 15.3757 k = 0.5000 0.1971 0.3336 ( 1346 PWs) bands (ev): -7.6944 -7.6639 -7.6371 -7.6308 -7.2654 -7.2059 -7.1967 -7.1816 -7.1413 -7.1410 -3.1619 -3.1598 0.5655 0.5699 4.7559 4.7761 5.6257 5.6448 9.8605 9.8680 11.4481 11.4752 12.5963 12.6172 15.4151 15.4371 k = 0.5000 0.2042 0.3236 ( 1346 PWs) bands (ev): -7.6929 -7.6640 -7.6378 -7.6324 -7.2632 -7.2077 -7.1967 -7.1826 -7.1410 -7.1407 -3.1866 -3.1846 0.5511 0.5552 4.8834 4.9031 5.6761 5.6940 9.7536 9.7612 11.4782 11.5036 12.4787 12.4991 15.4662 15.4886 k = 0.5000 0.2112 0.3137 ( 1352 PWs) bands (ev): -7.6914 -7.6641 -7.6384 -7.6339 -7.2610 -7.2096 -7.1966 -7.1835 -7.1408 -7.1405 -3.2096 -3.2076 0.5374 0.5411 5.0110 5.0302 5.7229 5.7395 9.6442 9.6519 11.5113 11.5350 12.3701 12.3896 15.5045 15.5273 k = 0.5000 0.2183 0.3037 ( 1350 PWs) bands (ev): -7.6898 -7.6643 -7.6390 -7.6354 -7.2587 -7.2115 -7.1965 -7.1844 -7.1405 -7.1403 -3.2307 -3.2288 0.5243 0.5277 5.1378 5.1563 5.7659 5.7813 9.5333 9.5410 11.5468 11.5687 12.2712 12.2895 15.5287 15.5515 k = 0.5000 0.2253 0.2937 ( 1350 PWs) bands (ev): -7.6882 -7.6646 -7.6396 -7.6367 -7.2563 -7.2135 -7.1963 -7.1853 -7.1402 -7.1400 -3.2499 -3.2481 0.5122 0.5153 5.2624 5.2802 5.8052 5.8191 9.4221 9.4297 11.5836 11.6037 12.1822 12.1990 15.5382 15.5606 k = 0.5000 0.2323 0.2838 ( 1350 PWs) bands (ev): -7.6866 -7.6650 -7.6402 -7.6380 -7.2539 -7.2156 -7.1960 -7.1862 -7.1400 -7.1399 -3.2672 -3.2655 0.5011 0.5038 5.3835 5.4004 5.8406 5.8532 9.3122 9.3195 11.6209 11.6392 12.1034 12.1186 15.5342 15.5558 k = 0.5000 0.2394 0.2738 ( 1354 PWs) bands (ev): -7.6850 -7.6656 -7.6407 -7.6392 -7.2515 -7.2178 -7.1957 -7.1870 -7.1398 -7.1397 -3.2825 -3.2809 0.4910 0.4934 5.4992 5.5150 5.8723 5.8834 9.2053 9.2123 11.6575 11.6738 12.0349 12.0483 15.5192 15.5393 k = 0.5000 0.2464 0.2639 ( 1358 PWs) bands (ev): -7.6833 -7.6663 -7.6413 -7.6402 -7.2491 -7.2200 -7.1954 -7.1879 -7.1396 -7.1396 -3.2958 -3.2944 0.4822 0.4842 5.6075 5.6220 5.9003 5.9098 9.1039 9.1104 11.6921 11.7065 11.9766 11.9881 15.4966 15.5147 k = 0.5000 0.2535 0.2539 ( 1358 PWs) bands (ev): -7.6816 -7.6671 -7.6417 -7.6411 -7.2466 -7.2222 -7.1950 -7.1887 -7.1395 -7.1394 -3.3070 -3.3059 0.4746 0.4763 5.7058 5.7187 5.9249 5.9328 9.0103 9.0163 11.7235 11.7358 11.9287 11.9381 15.4699 15.4857 k = 0.5000 0.2605 0.2440 ( 1360 PWs) bands (ev): -7.6799 -7.6681 -7.6421 -7.6418 -7.2441 -7.2246 -7.1946 -7.1895 -7.1393 -7.1393 -3.3163 -3.3153 0.4683 0.4697 5.7910 5.8019 5.9466 5.9527 8.9277 8.9329 11.7501 11.7600 11.8913 11.8985 15.4430 15.4560 k = 0.5000 0.2676 0.2340 ( 1360 PWs) bands (ev): -7.6783 -7.6693 -7.6424 -7.6423 -7.2416 -7.2269 -7.1941 -7.1902 -7.1392 -7.1392 -3.3234 -3.3227 0.4635 0.4645 5.8593 5.8677 5.9665 5.9706 8.8592 8.8633 11.7700 11.7772 11.8656 11.8702 15.4189 15.4289 k = 0.5000 0.2746 0.2240 ( 1356 PWs) bands (ev): -7.6766 -7.6705 -7.6427 -7.6426 -7.2391 -7.2293 -7.1935 -7.1910 -7.1391 -7.1391 -3.3285 -3.3280 0.4600 0.4607 5.9065 5.9117 5.9861 5.9879 8.8076 8.8106 11.7811 11.7853 11.8521 11.8540 15.4004 15.4071 k = 0.5000 0.2816 0.2141 ( 1350 PWs) bands (ev): -7.6749 -7.6719 -7.6428 -7.6428 -7.2366 -7.2317 -7.1929 -7.1916 -7.1390 -7.1390 -3.3315 -3.3313 0.4580 0.4583 5.9318 5.9340 6.0026 6.0029 8.7758 8.7773 11.7844 11.7862 11.8481 11.8484 15.3891 15.3925 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -7.6734 -7.6734 -7.6429 -7.6429 -7.2341 -7.2341 -7.1923 -7.1923 -7.1390 -7.1390 -3.3324 -3.3324 0.4574 0.4574 5.9398 5.9398 6.0093 6.0093 8.7655 8.7655 11.7851 11.7851 11.8476 11.8476 15.3864 15.3864 k = 0.5000 0.2887 0.2041 ( 1350 PWs) bands (ev): -7.6734 -7.6734 -7.6429 -7.6429 -7.2341 -7.2341 -7.1923 -7.1923 -7.1390 -7.1390 -3.3324 -3.3324 0.4574 0.4574 5.9398 5.9398 6.0093 6.0093 8.7655 8.7655 11.7851 11.7851 11.8476 11.8476 15.3864 15.3864 k = 0.4965 0.2867 0.2155 ( 1350 PWs) bands (ev): -7.6749 -7.6719 -7.6428 -7.6428 -7.2366 -7.2317 -7.1929 -7.1916 -7.1390 -7.1390 -3.3315 -3.3313 0.4580 0.4583 5.9320 5.9342 6.0029 6.0030 8.7756 8.7770 11.7845 11.7862 11.8482 11.8483 15.3890 15.3924 k = 0.4931 0.2847 0.2268 ( 1355 PWs) bands (ev): -7.6765 -7.6705 -7.6427 -7.6426 -7.2390 -7.2293 -7.1935 -7.1910 -7.1391 -7.1391 -3.3286 -3.3282 0.4599 0.4606 5.9075 5.9125 5.9870 5.9879 8.8065 8.8094 11.7815 11.7852 11.8526 11.8530 15.3999 15.4066 k = 0.4896 0.2827 0.2381 ( 1359 PWs) bands (ev): -7.6782 -7.6693 -7.6425 -7.6423 -7.2415 -7.2270 -7.1940 -7.1903 -7.1392 -7.1392 -3.3237 -3.3230 0.4633 0.4643 5.8619 5.8694 5.9687 5.9703 8.8567 8.8607 11.7717 11.7771 11.8664 11.8672 15.4181 15.4279 k = 0.4861 0.2807 0.2495 ( 1363 PWs) bands (ev): -7.6799 -7.6682 -7.6422 -7.6418 -7.2440 -7.2247 -7.1945 -7.1895 -7.1393 -7.1393 -3.3167 -3.3158 0.4680 0.4694 5.7955 5.8050 5.9502 5.9521 8.9235 8.9285 11.7538 11.7606 11.8918 11.8926 15.4415 15.4544 k = 0.4826 0.2787 0.2608 ( 1361 PWs) bands (ev): -7.6815 -7.6672 -7.6418 -7.6412 -7.2465 -7.2224 -7.1950 -7.1888 -7.1395 -7.1394 -3.3077 -3.3066 0.4741 0.4758 5.7120 5.7230 5.9304 5.9325 9.0039 9.0097 11.7303 11.7382 11.9277 11.9283 15.4679 15.4835 k = 0.4792 0.2766 0.2722 ( 1357 PWs) bands (ev): -7.6832 -7.6664 -7.6413 -7.6403 -7.2489 -7.2202 -7.1954 -7.1879 -7.1396 -7.1395 -3.2968 -3.2954 0.4815 0.4835 5.6152 5.6274 5.9084 5.9105 9.0947 9.1009 11.7035 11.7122 11.9726 11.9730 15.4940 15.5120 k = 0.4757 0.2746 0.2835 ( 1355 PWs) bands (ev): -7.6848 -7.6657 -7.6408 -7.6393 -7.2513 -7.2180 -7.1957 -7.1871 -7.1398 -7.1396 -3.2838 -3.2823 0.4901 0.4925 5.5080 5.5212 5.8837 5.8858 9.1925 9.1989 11.6757 11.6850 12.0261 12.0263 15.5161 15.5361 k = 0.4722 0.2726 0.2948 ( 1355 PWs) bands (ev): -7.6864 -7.6651 -7.6403 -7.6382 -7.2537 -7.2159 -7.1960 -7.1863 -7.1400 -7.1398 -3.2689 -3.2673 0.4999 0.5026 5.3927 5.4069 5.8564 5.8585 9.2941 9.3004 11.6494 11.6592 12.0874 12.0875 15.5303 15.5517 k = 0.4688 0.2706 0.3062 ( 1351 PWs) bands (ev): -7.6880 -7.6647 -7.6397 -7.6369 -7.2560 -7.2139 -7.1962 -7.1854 -7.1403 -7.1399 -3.2521 -3.2503 0.5108 0.5138 5.2715 5.2864 5.8265 5.8287 9.3962 9.4022 11.6271 11.6371 12.1562 12.1562 15.5326 15.5550 k = 0.4653 0.2686 0.3175 ( 1351 PWs) bands (ev): -7.6896 -7.6644 -7.6391 -7.6355 -7.2583 -7.2120 -7.1963 -7.1846 -7.1406 -7.1401 -3.2334 -3.2315 0.5226 0.5260 5.1459 5.1615 5.7942 5.7965 9.4955 9.5010 11.6115 11.6215 12.2320 12.2321 15.5199 15.5427 k = 0.4618 0.2666 0.3289 ( 1347 PWs) bands (ev): -7.6911 -7.6642 -7.6385 -7.6340 -7.2606 -7.2102 -7.1962 -7.1837 -7.1409 -7.1403 -3.2129 -3.2109 0.5353 0.5390 5.0174 5.0336 5.7599 5.7621 9.5888 9.5934 11.6054 11.6153 12.3147 12.3149 15.4900 15.5129 k = 0.4583 0.2646 0.3402 ( 1349 PWs) bands (ev): -7.6926 -7.6641 -7.6379 -7.6326 -7.2628 -7.2086 -7.1961 -7.1828 -7.1412 -7.1404 -3.1906 -3.1885 0.5487 0.5527 4.8871 4.9039 5.7236 5.7259 9.6728 9.6764 11.6116 11.6213 12.4038 12.4041 15.4424 15.4651 k = 0.4549 0.2626 0.3515 ( 1349 PWs) bands (ev): -7.6940 -7.6641 -7.6373 -7.6310 -7.2649 -7.2072 -7.1958 -7.1819 -7.1416 -7.1406 -3.1665 -3.1644 0.5627 0.5671 4.7562 4.7735 5.6857 5.6880 9.7446 9.7470 11.6328 11.6420 12.4991 12.4994 15.3780 15.4005 k = 0.4514 0.2606 0.3629 ( 1355 PWs) bands (ev): -7.6954 -7.6642 -7.6367 -7.6296 -7.2670 -7.2061 -7.1953 -7.1811 -7.1421 -7.1408 -3.1408 -3.1387 0.5771 0.5818 4.6255 4.6432 5.6464 5.6488 9.8019 9.8030 11.6707 11.6795 12.6001 12.6004 15.2986 15.3211 k = 0.4479 0.2586 0.3742 ( 1357 PWs) bands (ev): -7.6968 -7.6643 -7.6360 -7.6280 -7.2689 -7.2052 -7.1945 -7.1803 -7.1425 -7.1410 -3.1134 -3.1113 0.5917 0.5967 4.4959 4.5140 5.6060 5.6084 9.8432 9.8435 11.7262 11.7346 12.7066 12.7069 15.2069 15.2297 k = 0.4444 0.2566 0.3856 ( 1355 PWs) bands (ev): -7.6980 -7.6644 -7.6354 -7.6265 -7.2708 -7.2045 -7.1935 -7.1794 -7.1430 -7.1411 -3.0845 -3.0825 0.6063 0.6116 4.3680 4.3865 5.5647 5.5671 9.8677 9.8694 11.7989 11.8071 12.8182 12.8185 15.1058 15.1292 k = 0.4410 0.2546 0.3969 ( 1357 PWs) bands (ev): -7.6993 -7.6645 -7.6348 -7.6251 -7.2725 -7.2041 -7.1923 -7.1786 -7.1435 -7.1412 -3.0542 -3.0522 0.6206 0.6262 4.2428 4.2616 5.5228 5.5252 9.8776 9.8805 11.8871 11.8953 12.9346 12.9348 14.9980 15.0224 k = 0.4375 0.2526 0.4082 ( 1347 PWs) bands (ev): -7.7004 -7.6647 -7.6341 -7.6236 -7.2742 -7.2038 -7.1909 -7.1778 -7.1439 -7.1412 -3.0225 -3.0206 0.6343 0.6403 4.1208 4.1399 5.4804 5.4829 9.8746 9.8786 11.9881 11.9968 13.0554 13.0555 14.8865 14.9122 k = 0.4340 0.2506 0.4196 ( 1355 PWs) bands (ev): -7.7015 -7.6649 -7.6336 -7.6223 -7.2757 -7.2038 -7.1895 -7.1770 -7.1444 -7.1413 -2.9896 -2.9878 0.6472 0.6535 4.0027 4.0221 5.4378 5.4403 9.8609 9.8658 12.0984 12.1079 13.1801 13.1802 14.7736 14.8008 k = 0.4306 0.2486 0.4309 ( 1353 PWs) bands (ev): -7.7026 -7.6652 -7.6330 -7.6210 -7.2771 -7.2038 -7.1880 -7.1763 -7.1449 -7.1414 -2.9556 -2.9540 0.6589 0.6655 3.8892 3.9090 5.3953 5.3978 9.8388 9.8444 12.2143 12.2252 13.3084 13.3087 14.6626 14.6918 k = 0.4271 0.2466 0.4423 ( 1348 PWs) bands (ev): -7.7035 -7.6654 -7.6324 -7.6198 -7.2784 -7.2038 -7.1865 -7.1756 -7.1454 -7.1413 -2.9207 -2.9193 0.6690 0.6759 3.7811 3.8011 5.3529 5.3554 9.8103 9.8164 12.3316 12.3442 13.4398 13.4404 14.5570 14.5883 k = 0.4236 0.2446 0.4536 ( 1348 PWs) bands (ev): -7.7045 -7.6657 -7.6318 -7.6187 -7.2796 -7.2039 -7.1849 -7.1749 -7.1460 -7.1413 -2.8850 -2.8838 0.6773 0.6845 3.6790 3.6993 5.3109 5.3134 9.7770 9.7836 12.4450 12.4598 13.5738 13.5749 14.4609 14.4944 k = 0.4201 0.2426 0.4649 ( 1344 PWs) bands (ev): -7.7053 -7.6659 -7.6312 -7.6176 -7.2806 -7.2041 -7.1834 -7.1743 -7.1465 -7.1413 -2.8487 -2.8477 0.6833 0.6908 3.5836 3.6041 5.2694 5.2719 9.7405 9.7473 12.5487 12.5659 13.7099 13.7117 14.3799 14.4155 k = 0.4167 0.2406 0.4763 ( 1346 PWs) bands (ev): -7.7061 -7.6662 -7.6307 -7.6167 -7.2816 -7.2043 -7.1819 -7.1737 -7.1470 -7.1412 -2.8120 -2.8113 0.6867 0.6945 3.4956 3.5163 5.2286 5.2311 9.7017 9.7088 12.6356 12.6549 13.8474 13.8503 14.3208 14.3577 k = 0.4132 0.2386 0.4876 ( 1340 PWs) bands (ev): -7.7068 -7.6665 -7.6302 -7.6159 -7.2823 -7.2045 -7.1803 -7.1731 -7.1475 -7.1411 -2.7752 -2.7748 0.6872 0.6953 3.4156 3.4365 5.1886 5.1911 9.6619 9.6690 12.6981 12.7187 13.9852 13.9899 14.2919 14.3283 k = 0.4097 0.2366 0.4990 ( 1340 PWs) bands (ev): -7.7075 -7.6668 -7.6297 -7.6151 -7.2830 -7.2047 -7.1789 -7.1727 -7.1481 -7.1409 -2.7386 -2.7384 0.6846 0.6930 3.3441 3.3652 5.1496 5.1521 9.6215 9.6287 12.7298 12.7505 14.1213 14.1297 14.3005 14.3330 k = 0.4062 0.2345 0.5103 ( 1339 PWs) bands (ev): -7.7081 -7.6671 -7.6293 -7.6145 -7.2835 -7.2050 -7.1774 -7.1722 -7.1486 -7.1408 -2.7026 -2.7025 0.6788 0.6875 3.2818 3.3030 5.1117 5.1142 9.5813 9.5885 12.7281 12.7471 14.2515 14.2683 14.3528 14.3746 k = 0.4028 0.2325 0.5217 ( 1337 PWs) bands (ev): -7.7087 -7.6675 -7.6289 -7.6139 -7.2839 -7.2054 -7.1760 -7.1718 -7.1491 -7.1405 -2.6675 -2.6671 0.6698 0.6788 3.2289 3.2503 5.0750 5.0775 9.5418 9.5489 12.6947 12.7109 14.3711 14.4025 14.4495 14.4528 k = 0.3993 0.2305 0.5330 ( 1343 PWs) bands (ev): -7.7092 -7.6678 -7.6285 -7.6135 -7.2842 -7.2058 -7.1746 -7.1715 -7.1497 -7.1404 -2.6336 -2.6329 0.6578 0.6670 3.1856 3.2071 5.0397 5.0421 9.5032 9.5103 12.6350 12.6477 14.4898 14.5269 14.5653 14.5726 k = 0.3958 0.2285 0.5443 ( 1341 PWs) bands (ev): -7.7096 -7.6682 -7.6281 -7.6132 -7.2843 -7.2061 -7.1733 -7.1712 -7.1502 -7.1401 -2.6013 -2.6004 0.6432 0.6526 3.1522 3.1738 5.0057 5.0081 9.4660 9.4730 12.5555 12.5648 14.6181 14.6513 14.6939 14.7027 k = 0.3924 0.2265 0.5557 ( 1341 PWs) bands (ev): -7.7100 -7.6685 -7.6278 -7.6129 -7.2844 -7.2066 -7.1720 -7.1709 -7.1507 -7.1399 -2.5711 -2.5699 0.6264 0.6361 3.1284 3.1502 4.9733 4.9756 9.4305 9.4373 12.4617 12.4678 14.7540 14.7818 14.8232 14.8325 k = 0.3889 0.2245 0.5670 ( 1343 PWs) bands (ev): -7.7103 -7.6689 -7.6275 -7.6127 -7.2843 -7.2070 -7.1707 -7.1707 -7.1512 -7.1397 -2.5434 -2.5419 0.6083 0.6181 3.1142 3.1360 4.9424 4.9447 9.3967 9.4033 12.3580 12.3614 14.8905 14.9132 14.9497 14.9602 k = 0.3854 0.2225 0.5784 ( 1348 PWs) bands (ev): -7.7106 -7.6693 -7.6273 -7.6126 -7.2841 -7.2076 -7.1705 -7.1695 -7.1517 -7.1395 -2.5188 -2.5171 0.5896 0.5996 3.1091 3.1310 4.9132 4.9155 9.3649 9.3714 12.2479 12.2489 15.0194 15.0372 15.0723 15.0845 k = 0.3819 0.2205 0.5897 ( 1346 PWs) bands (ev): -7.7107 -7.6697 -7.6270 -7.6126 -7.2838 -7.2081 -7.1704 -7.1684 -7.1522 -7.1392 -2.4977 -2.4959 0.5715 0.5815 3.1127 3.1347 4.8858 4.8880 9.3353 9.3415 12.1326 12.1337 15.1344 15.1484 15.1875 15.2022 k = 0.3785 0.2185 0.6010 ( 1346 PWs) bands (ev): -7.7108 -7.6701 -7.6268 -7.6126 -7.2834 -7.2086 -7.1702 -7.1673 -7.1526 -7.1390 -2.4808 -2.4788 0.5549 0.5648 3.1245 3.1466 4.8601 4.8623 9.3078 9.3139 12.0143 12.0172 15.2331 15.2454 15.2862 15.3041 k = 0.3750 0.2165 0.6124 ( 1350 PWs) bands (ev): -7.7108 -7.6705 -7.6266 -7.6128 -7.2829 -7.2092 -7.1702 -7.1663 -7.1530 -7.1388 -2.4685 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8364 4.8385 9.2827 9.2885 11.8951 11.8996 15.3145 15.3268 15.3621 15.3822 k = 0.6250-0.0722 0.4082 ( 1350 PWs) bands (ev): -7.7108 -7.6705 -7.6266 -7.6128 -7.2829 -7.2092 -7.1702 -7.1663 -7.1530 -7.1388 -2.4685 -2.4665 0.5408 0.5507 3.1438 3.1660 4.8364 4.8385 9.2827 9.2885 11.8951 11.8996 15.3145 15.3268 15.3621 15.3822 k = 0.6190-0.0825 0.4082 ( 1342 PWs) bands (ev): -7.7107 -7.6711 -7.6264 -7.6129 -7.2819 -7.2103 -7.1700 -7.1645 -7.1537 -7.1384 -2.4533 -2.4511 0.5205 0.5301 3.1865 3.2089 4.7980 4.8001 9.2423 9.2477 11.6896 11.6963 15.4353 15.4452 15.4815 15.4999 k = 0.6131-0.0928 0.4082 ( 1342 PWs) bands (ev): -7.7106 -7.6719 -7.6261 -7.6133 -7.2808 -7.2114 -7.1698 -7.1628 -7.1544 -7.1381 -2.4409 -2.4387 0.5018 0.5110 3.2356 3.2581 4.7613 4.7633 9.2036 9.2085 11.4826 11.4911 15.5534 15.5584 15.6121 15.6261 k = 0.6071-0.1031 0.4082 ( 1346 PWs) bands (ev): -7.7104 -7.6727 -7.6258 -7.6136 -7.2795 -7.2125 -7.1697 -7.1612 -7.1550 -7.1379 -2.4311 -2.4289 0.4845 0.4934 3.2908 3.3134 4.7261 4.7280 9.1665 9.1710 11.2757 11.2856 15.6714 15.6730 15.7465 15.7576 k = 0.6012-0.1134 0.4082 ( 1348 PWs) bands (ev): -7.7101 -7.6736 -7.6256 -7.6140 -7.2782 -7.2138 -7.1695 -7.1597 -7.1556 -7.1376 -2.4237 -2.4215 0.4684 0.4769 3.3517 3.3742 4.6926 4.6945 9.1311 9.1351 11.0703 11.0813 15.7904 15.7908 15.8826 15.8920 k = 0.5952-0.1237 0.4082 ( 1342 PWs) bands (ev): -7.7098 -7.6745 -7.6253 -7.6144 -7.2766 -7.2150 -7.1693 -7.1584 -7.1559 -7.1373 -2.4183 -2.4162 0.4535 0.4614 3.4177 3.4402 4.6609 4.6627 9.0974 9.1010 10.8674 10.8794 15.9107 15.9124 16.0197 16.0281 k = 0.5893-0.1340 0.4082 ( 1342 PWs) bands (ev): -7.7093 -7.6755 -7.6250 -7.6149 -7.2750 -7.2163 -7.1691 -7.1580 -7.1555 -7.1371 -2.4147 -2.4127 0.4395 0.4470 3.4883 3.5106 4.6308 4.6326 9.0656 9.0686 10.6683 10.6808 16.0335 16.0359 16.1572 16.1651 k = 0.5833-0.1443 0.4082 ( 1338 PWs) bands (ev): -7.7088 -7.6765 -7.6247 -7.6153 -7.2733 -7.2177 -7.1689 -7.1583 -7.1543 -7.1369 -2.4127 -2.4108 0.4265 0.4335 3.5628 3.5849 4.6026 4.6043 9.0355 9.0381 10.4737 10.4866 16.1584 16.1612 16.2948 16.3024 k = 0.5774-0.1546 0.4082 ( 1336 PWs) bands (ev): -7.7083 -7.6776 -7.6245 -7.6157 -7.2715 -7.2192 -7.1687 -7.1589 -7.1529 -7.1367 -2.4120 -2.4101 0.4143 0.4209 3.6404 3.6621 4.5761 4.5778 9.0072 9.0093 10.2848 10.2977 16.2849 16.2880 16.4319 16.4396 k = 0.5714-0.1650 0.4082 ( 1338 PWs) bands (ev): -7.7077 -7.6788 -7.6242 -7.6162 -7.2697 -7.2207 -7.1686 -7.1595 -7.1515 -7.1366 -2.4123 -2.4105 0.4030 0.4090 3.7203 3.7415 4.5515 4.5531 8.9808 8.9822 10.1024 10.1152 16.4127 16.4158 16.5681 16.5759 k = 0.5655-0.1753 0.4082 ( 1334 PWs) bands (ev): -7.7069 -7.6800 -7.6240 -7.6167 -7.2677 -7.2223 -7.1684 -7.1601 -7.1502 -7.1365 -2.4134 -2.4118 0.3926 0.3981 3.8014 3.8219 4.5288 4.5304 8.9561 8.9570 9.9277 9.9402 16.5414 16.5444 16.7027 16.7108 k = 0.5595-0.1856 0.4082 ( 1334 PWs) bands (ev): -7.7061 -7.6812 -7.6237 -7.6171 -7.2656 -7.2239 -7.1682 -7.1607 -7.1489 -7.1365 -2.4151 -2.4136 0.3829 0.3879 3.8827 3.9024 4.5080 4.5095 8.9332 8.9334 9.7619 9.7737 16.6704 16.6731 16.8349 16.8436 k = 0.5536-0.1959 0.4082 ( 1332 PWs) bands (ev): -7.7053 -7.6825 -7.6235 -7.6176 -7.2635 -7.2256 -7.1679 -7.1613 -7.1476 -7.1365 -2.4172 -2.4159 0.3742 0.3787 3.9630 3.9818 4.4891 4.4906 8.9114 8.9119 9.6062 9.6171 16.7990 16.8013 16.9638 16.9732 k = 0.5476-0.2062 0.4082 ( 1344 PWs) bands (ev): -7.7044 -7.6839 -7.6233 -7.6181 -7.2615 -7.2275 -7.1678 -7.1619 -7.1465 -7.1366 -2.4195 -2.4184 0.3663 0.3702 4.0409 4.0586 4.4721 4.4737 8.8907 8.8921 9.4621 9.4718 16.9265 16.9282 17.0880 17.0984 k = 0.5417-0.2165 0.4082 ( 1344 PWs) bands (ev): -7.7034 -7.6853 -7.6231 -7.6185 -7.2593 -7.2293 -7.1676 -7.1624 -7.1454 -7.1367 -2.4219 -2.4209 0.3592 0.3627 4.1151 4.1316 4.4571 4.4587 8.8712 8.8735 9.3313 9.3394 17.0520 17.0529 17.2066 17.2182 k = 0.5357-0.2268 0.4082 ( 1344 PWs) bands (ev): -7.7024 -7.6867 -7.6228 -7.6190 -7.2571 -7.2312 -7.1673 -7.1630 -7.1443 -7.1369 -2.4243 -2.4235 0.3531 0.3561 4.1841 4.1991 4.4441 4.4458 8.8522 8.8556 9.2157 9.2219 17.1739 17.1742 17.3176 17.3308 k = 0.5298-0.2371 0.4082 ( 1348 PWs) bands (ev): -7.7013 -7.6881 -7.6226 -7.6194 -7.2549 -7.2332 -7.1671 -7.1635 -7.1433 -7.1372 -2.4265 -2.4258 0.3479 0.3504 4.2462 4.2595 4.4332 4.4350 8.8331 8.8376 9.1177 9.1217 17.2891 17.2910 17.4191 17.4344 k = 0.5238-0.2474 0.4082 ( 1348 PWs) bands (ev): -7.7002 -7.6895 -7.6223 -7.6198 -7.2526 -7.2352 -7.1668 -7.1639 -7.1424 -7.1375 -2.4284 -2.4278 0.3437 0.3457 4.2997 4.3113 4.4244 4.4264 8.8129 8.8184 9.0396 9.0412 17.3955 17.3996 17.5093 17.5270 k = 0.5179-0.2577 0.4082 ( 1352 PWs) bands (ev): -7.6990 -7.6910 -7.6220 -7.6201 -7.2504 -7.2373 -7.1665 -7.1644 -7.1416 -7.1379 -2.4300 -2.4295 0.3404 0.3419 4.3430 4.3526 4.4179 4.4202 8.7917 8.7974 8.9825 8.9828 17.4884 17.4950 17.5867 17.6064 k = 0.5119-0.2681 0.4082 ( 1352 PWs) bands (ev): -7.6977 -7.6924 -7.6217 -7.6205 -7.2482 -7.2394 -7.1662 -7.1648 -7.1408 -7.1383 -2.4311 -2.4308 0.3382 0.3392 4.3739 4.3814 4.4148 4.4172 8.7716 8.7764 8.9453 8.9463 17.5616 17.5693 17.6508 17.6696 k = 0.5060-0.2784 0.4082 ( 1362 PWs) bands (ev): -7.6965 -7.6938 -7.6215 -7.6209 -7.2460 -7.2416 -7.1660 -7.1652 -7.1401 -7.1389 -2.4318 -2.4316 0.3369 0.3374 4.3908 4.3947 4.4168 4.4182 8.7574 8.7600 8.9259 8.9267 17.6090 17.6141 17.6985 17.7104 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -7.6951 -7.6951 -7.6212 -7.6212 -7.2438 -7.2438 -7.1656 -7.1656 -7.1395 -7.1395 -2.4319 -2.4319 0.3366 0.3366 4.3961 4.3961 4.4197 4.4197 8.7530 8.7530 8.9203 8.9203 17.6271 17.6271 17.7210 17.7210 Writing output data file GaP.save init_run : 1.84s CPU 13.17s WALL ( 1 calls) electrons : 99.49s CPU 103.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.35s CPU 1.24s WALL ( 1 calls) Called by electrons: c_bands : 99.44s CPU 103.16s WALL ( 1 calls) v_of_rho : 0.20s CPU 0.80s WALL ( 1 calls) v_h : 0.07s CPU 0.09s WALL ( 1 calls) v_xc : 0.13s CPU 0.42s WALL ( 1 calls) newd : 0.08s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 385 calls) cegterg : 88.67s CPU 89.51s WALL ( 438 calls) Called by sum_band: Called by *egterg: h_psi : 44.83s CPU 48.41s WALL ( 7457 calls) s_psi : 2.67s CPU 3.25s WALL ( 7457 calls) g_psi : 0.04s CPU 0.10s WALL ( 6634 calls) cdiaghg : 27.39s CPU 26.87s WALL ( 7019 calls) cegterg:over : 8.71s CPU 7.18s WALL ( 6634 calls) cegterg:upda : 0.30s CPU 0.91s WALL ( 6634 calls) cegterg:last : 0.32s CPU 0.80s WALL ( 1593 calls) Called by h_psi: h_psi:vloc : 38.30s CPU 41.65s WALL ( 7457 calls) h_psi:vnl : 6.52s CPU 6.68s WALL ( 7457 calls) add_vuspsi : 0.87s CPU 2.16s WALL ( 7457 calls) General routines calbec : 5.62s CPU 4.46s WALL ( 7457 calls) fft : 0.14s CPU 1.04s WALL ( 19 calls) ffts : 0.03s CPU 0.05s WALL ( 4 calls) fftw : 36.71s CPU 39.72s WALL ( 496000 calls) interpolate : 0.04s CPU 0.08s WALL ( 4 calls) davcio : 0.02s CPU 0.73s WALL ( 770 calls) Parallel routines fft_scatter : 29.75s CPU 32.18s WALL ( 496023 calls) PWSCF : 2m 7.50s CPU 3m 5.44s WALL This run was terminated on: 11: 9:26 24Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=