Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:11:58 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: ./ZnS.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 13 4 427 219 37 Max 22 14 5 430 238 40 Sum 1003 649 199 20539 10969 1837 bravais-lattice index = 14 lattice parameter (alat) = 7.2303 a.u. unit-cell volume = 267.2668 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.230251 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zn 12.00 65.40900 Zn( 1.00) 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= 389 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0084746 -0.0048928 0.0069195), wk = 0.0025707 k( 3) = ( 0.0169491 -0.0097856 0.0138389), wk = 0.0025707 k( 4) = ( 0.0254237 -0.0146784 0.0207584), wk = 0.0025707 k( 5) = ( 0.0338983 -0.0195712 0.0276779), wk = 0.0025707 k( 6) = ( 0.0423729 -0.0244640 0.0345973), wk = 0.0025707 k( 7) = ( 0.0508475 -0.0293568 0.0415168), wk = 0.0025707 k( 8) = ( 0.0593220 -0.0342496 0.0484362), wk = 0.0025707 k( 9) = ( 0.0677966 -0.0391424 0.0553557), wk = 0.0025707 k( 10) = ( 0.0762712 -0.0440352 0.0622752), wk = 0.0025707 k( 11) = ( 0.0847458 -0.0489280 0.0691946), wk = 0.0025707 k( 12) = ( 0.0932203 -0.0538208 0.0761141), wk = 0.0025707 k( 13) = ( 0.1016949 -0.0587136 0.0830336), wk = 0.0025707 k( 14) = ( 0.1101695 -0.0636064 0.0899530), wk = 0.0025707 k( 15) = ( 0.1186441 -0.0684992 0.0968725), wk = 0.0025707 k( 16) = ( 0.1271186 -0.0733920 0.1037919), wk = 0.0025707 k( 17) = ( 0.1355932 -0.0782848 0.1107114), wk = 0.0025707 k( 18) = ( 0.1440678 -0.0831776 0.1176309), wk = 0.0025707 k( 19) = ( 0.1525424 -0.0880704 0.1245503), wk = 0.0025707 k( 20) = ( 0.1610169 -0.0929632 0.1314698), wk = 0.0025707 k( 21) = ( 0.1694915 -0.0978560 0.1383893), wk = 0.0025707 k( 22) = ( 0.1779661 -0.1027488 0.1453087), wk = 0.0025707 k( 23) = ( 0.1864407 -0.1076416 0.1522282), wk = 0.0025707 k( 24) = ( 0.1949153 -0.1125344 0.1591476), wk = 0.0025707 k( 25) = ( 0.2033898 -0.1174272 0.1660671), wk = 0.0025707 k( 26) = ( 0.2118644 -0.1223200 0.1729866), wk = 0.0025707 k( 27) = ( 0.2203390 -0.1272128 0.1799060), wk = 0.0025707 k( 28) = ( 0.2288136 -0.1321056 0.1868255), wk = 0.0025707 k( 29) = ( 0.2372881 -0.1369984 0.1937450), wk = 0.0025707 k( 30) = ( 0.2457627 -0.1418912 0.2006644), wk = 0.0025707 k( 31) = ( 0.2542373 -0.1467840 0.2075839), wk = 0.0025707 k( 32) = ( 0.2627119 -0.1516768 0.2145033), wk = 0.0025707 k( 33) = ( 0.2711864 -0.1565696 0.2214228), wk = 0.0025707 k( 34) = ( 0.2796610 -0.1614624 0.2283423), wk = 0.0025707 k( 35) = ( 0.2881356 -0.1663552 0.2352617), wk = 0.0025707 k( 36) = ( 0.2966102 -0.1712480 0.2421812), wk = 0.0025707 k( 37) = ( 0.3050848 -0.1761408 0.2491007), wk = 0.0025707 k( 38) = ( 0.3135593 -0.1810336 0.2560201), wk = 0.0025707 k( 39) = ( 0.3220339 -0.1859264 0.2629396), wk = 0.0025707 k( 40) = ( 0.3305085 -0.1908192 0.2698590), wk = 0.0025707 k( 41) = ( 0.3389831 -0.1957120 0.2767785), wk = 0.0025707 k( 42) = ( 0.3474576 -0.2006048 0.2836980), wk = 0.0025707 k( 43) = ( 0.3559322 -0.2054976 0.2906174), wk = 0.0025707 k( 44) = ( 0.3644068 -0.2103904 0.2975369), wk = 0.0025707 k( 45) = ( 0.3728814 -0.2152832 0.3044564), wk = 0.0025707 k( 46) = ( 0.3813559 -0.2201759 0.3113758), wk = 0.0025707 k( 47) = ( 0.3898305 -0.2250687 0.3182953), wk = 0.0025707 k( 48) = ( 0.3983051 -0.2299615 0.3252147), wk = 0.0025707 k( 49) = ( 0.4067797 -0.2348543 0.3321342), wk = 0.0025707 k( 50) = ( 0.4152542 -0.2397471 0.3390537), wk = 0.0025707 k( 51) = ( 0.4237288 -0.2446399 0.3459731), wk = 0.0025707 k( 52) = ( 0.4322034 -0.2495327 0.3528926), wk = 0.0025707 k( 53) = ( 0.4406780 -0.2544255 0.3598121), wk = 0.0025707 k( 54) = ( 0.4491525 -0.2593183 0.3667315), wk = 0.0025707 k( 55) = ( 0.4576271 -0.2642111 0.3736510), wk = 0.0025707 k( 56) = ( 0.4661017 -0.2691039 0.3805704), wk = 0.0025707 k( 57) = ( 0.4745763 -0.2739967 0.3874899), wk = 0.0025707 k( 58) = ( 0.4830508 -0.2788895 0.3944094), wk = 0.0025707 k( 59) = ( 0.4915254 -0.2837823 0.4013288), wk = 0.0025707 k( 60) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 k( 62) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025707 k( 63) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025707 k( 64) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025707 k( 65) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025707 k( 66) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025707 k( 67) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025707 k( 68) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025707 k( 69) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025707 k( 70) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025707 k( 71) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025707 k( 72) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025707 k( 73) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025707 k( 74) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025707 k( 75) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025707 k( 76) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025707 k( 77) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025707 k( 78) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025707 k( 79) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025707 k( 80) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025707 k( 81) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025707 k( 82) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025707 k( 83) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025707 k( 84) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025707 k( 85) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025707 k( 86) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025707 k( 87) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025707 k( 88) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025707 k( 89) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025707 k( 90) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025707 k( 91) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 92) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 93) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025707 k( 94) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025707 k( 95) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025707 k( 96) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025707 k( 97) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025707 k( 98) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025707 k( 99) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025707 k( 100) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025707 k( 101) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025707 k( 102) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025707 k( 103) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025707 k( 104) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025707 k( 105) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025707 k( 106) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025707 k( 107) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025707 k( 108) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025707 k( 109) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025707 k( 110) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025707 k( 111) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025707 k( 112) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025707 k( 113) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 114) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 115) = ( 0.3689516 0.2130143 0.6024955), wk = 0.0025707 k( 116) = ( 0.3629032 0.2095223 0.5926185), wk = 0.0025707 k( 117) = ( 0.3568548 0.2060302 0.5827415), wk = 0.0025707 k( 118) = ( 0.3508064 0.2025382 0.5728645), wk = 0.0025707 k( 119) = ( 0.3447581 0.1990462 0.5629876), wk = 0.0025707 k( 120) = ( 0.3387097 0.1955541 0.5531106), wk = 0.0025707 k( 121) = ( 0.3326613 0.1920621 0.5432336), wk = 0.0025707 k( 122) = ( 0.3266129 0.1885700 0.5333566), wk = 0.0025707 k( 123) = ( 0.3205645 0.1850780 0.5234797), wk = 0.0025707 k( 124) = ( 0.3145161 0.1815860 0.5136027), wk = 0.0025707 k( 125) = ( 0.3084677 0.1780939 0.5037257), wk = 0.0025707 k( 126) = ( 0.3024193 0.1746019 0.4938487), wk = 0.0025707 k( 127) = ( 0.2963710 0.1711099 0.4839718), wk = 0.0025707 k( 128) = ( 0.2903226 0.1676178 0.4740948), wk = 0.0025707 k( 129) = ( 0.2842742 0.1641258 0.4642178), wk = 0.0025707 k( 130) = ( 0.2782258 0.1606337 0.4543408), wk = 0.0025707 k( 131) = ( 0.2721774 0.1571417 0.4444639), wk = 0.0025707 k( 132) = ( 0.2661290 0.1536497 0.4345869), wk = 0.0025707 k( 133) = ( 0.2600807 0.1501576 0.4247099), wk = 0.0025707 k( 134) = ( 0.2540323 0.1466656 0.4148329), wk = 0.0025707 k( 135) = ( 0.2479839 0.1431736 0.4049560), wk = 0.0025707 k( 136) = ( 0.2419355 0.1396815 0.3950790), wk = 0.0025707 k( 137) = ( 0.2358871 0.1361895 0.3852020), wk = 0.0025707 k( 138) = ( 0.2298387 0.1326974 0.3753250), wk = 0.0025707 k( 139) = ( 0.2237903 0.1292054 0.3654481), wk = 0.0025707 k( 140) = ( 0.2177419 0.1257134 0.3555711), wk = 0.0025707 k( 141) = ( 0.2116936 0.1222213 0.3456941), wk = 0.0025707 k( 142) = ( 0.2056452 0.1187293 0.3358171), wk = 0.0025707 k( 143) = ( 0.1995968 0.1152372 0.3259402), wk = 0.0025707 k( 144) = ( 0.1935484 0.1117452 0.3160632), wk = 0.0025707 k( 145) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025707 k( 146) = ( 0.1814516 0.1047611 0.2963093), wk = 0.0025707 k( 147) = ( 0.1754032 0.1012691 0.2864323), wk = 0.0025707 k( 148) = ( 0.1693548 0.0977771 0.2765553), wk = 0.0025707 k( 149) = ( 0.1633064 0.0942850 0.2666783), wk = 0.0025707 k( 150) = ( 0.1572581 0.0907930 0.2568013), wk = 0.0025707 k( 151) = ( 0.1512097 0.0873009 0.2469244), wk = 0.0025707 k( 152) = ( 0.1451613 0.0838089 0.2370474), wk = 0.0025707 k( 153) = ( 0.1391129 0.0803169 0.2271704), wk = 0.0025707 k( 154) = ( 0.1330645 0.0768248 0.2172934), wk = 0.0025707 k( 155) = ( 0.1270161 0.0733328 0.2074165), wk = 0.0025707 k( 156) = ( 0.1209677 0.0698408 0.1975395), wk = 0.0025707 k( 157) = ( 0.1149194 0.0663487 0.1876625), wk = 0.0025707 k( 158) = ( 0.1088710 0.0628567 0.1777855), wk = 0.0025707 k( 159) = ( 0.1028226 0.0593646 0.1679086), wk = 0.0025707 k( 160) = ( 0.0967742 0.0558726 0.1580316), wk = 0.0025707 k( 161) = ( 0.0907258 0.0523806 0.1481546), wk = 0.0025707 k( 162) = ( 0.0846774 0.0488885 0.1382776), wk = 0.0025707 k( 163) = ( 0.0786290 0.0453965 0.1284007), wk = 0.0025707 k( 164) = ( 0.0725806 0.0419045 0.1185237), wk = 0.0025707 k( 165) = ( 0.0665323 0.0384124 0.1086467), wk = 0.0025707 k( 166) = ( 0.0604839 0.0349204 0.0987697), wk = 0.0025707 k( 167) = ( 0.0544355 0.0314283 0.0888928), wk = 0.0025707 k( 168) = ( 0.0483871 0.0279363 0.0790158), wk = 0.0025707 k( 169) = ( 0.0423387 0.0244443 0.0691388), wk = 0.0025707 k( 170) = ( 0.0362903 0.0209522 0.0592619), wk = 0.0025707 k( 171) = ( 0.0302419 0.0174602 0.0493849), wk = 0.0025707 k( 172) = ( 0.0241936 0.0139682 0.0395079), wk = 0.0025707 k( 173) = ( 0.0181452 0.0104761 0.0296309), wk = 0.0025707 k( 174) = ( 0.0120968 0.0069841 0.0197540), wk = 0.0025707 k( 175) = ( 0.0060484 0.0034920 0.0098770), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 178) = ( 0.0098039 0.0056603 0.0040024), wk = 0.0025707 k( 179) = ( 0.0196078 0.0113206 0.0080049), wk = 0.0025707 k( 180) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0025707 k( 181) = ( 0.0392157 0.0226412 0.0160097), wk = 0.0025707 k( 182) = ( 0.0490196 0.0283015 0.0200122), wk = 0.0025707 k( 183) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0025707 k( 184) = ( 0.0686275 0.0396221 0.0280170), wk = 0.0025707 k( 185) = ( 0.0784314 0.0452824 0.0320195), wk = 0.0025707 k( 186) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0025707 k( 187) = ( 0.0980392 0.0566030 0.0400243), wk = 0.0025707 k( 188) = ( 0.1078431 0.0622633 0.0440268), wk = 0.0025707 k( 189) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0025707 k( 190) = ( 0.1274510 0.0735839 0.0520316), wk = 0.0025707 k( 191) = ( 0.1372549 0.0792442 0.0560341), wk = 0.0025707 k( 192) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0025707 k( 193) = ( 0.1568627 0.0905648 0.0640389), wk = 0.0025707 k( 194) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0025707 k( 195) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0025707 k( 196) = ( 0.1862745 0.1075456 0.0760463), wk = 0.0025707 k( 197) = ( 0.1960784 0.1132059 0.0800487), wk = 0.0025707 k( 198) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0025707 k( 199) = ( 0.2156863 0.1245265 0.0880536), wk = 0.0025707 k( 200) = ( 0.2254902 0.1301868 0.0920560), wk = 0.0025707 k( 201) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0025707 k( 202) = ( 0.2450980 0.1415074 0.1000609), wk = 0.0025707 k( 203) = ( 0.2549020 0.1471677 0.1040633), wk = 0.0025707 k( 204) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0025707 k( 205) = ( 0.2745098 0.1584883 0.1120682), wk = 0.0025707 k( 206) = ( 0.2843137 0.1641486 0.1160706), wk = 0.0025707 k( 207) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0025707 k( 208) = ( 0.3039216 0.1754692 0.1240755), wk = 0.0025707 k( 209) = ( 0.3137255 0.1811295 0.1280779), wk = 0.0025707 k( 210) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0025707 k( 211) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0025707 k( 212) = ( 0.3431373 0.1981104 0.1400852), wk = 0.0025707 k( 213) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0025707 k( 214) = ( 0.3627451 0.2094310 0.1480901), wk = 0.0025707 k( 215) = ( 0.3725490 0.2150913 0.1520925), wk = 0.0025707 k( 216) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0025707 k( 217) = ( 0.3921569 0.2264119 0.1600974), wk = 0.0025707 k( 218) = ( 0.4019608 0.2320722 0.1640998), wk = 0.0025707 k( 219) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0025707 k( 220) = ( 0.4215686 0.2433928 0.1721047), wk = 0.0025707 k( 221) = ( 0.4313726 0.2490531 0.1761071), wk = 0.0025707 k( 222) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0025707 k( 223) = ( 0.4509804 0.2603736 0.1841120), wk = 0.0025707 k( 224) = ( 0.4607843 0.2660339 0.1881144), wk = 0.0025707 k( 225) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0025707 k( 226) = ( 0.4803922 0.2773545 0.1961193), wk = 0.0025707 k( 227) = ( 0.4901961 0.2830148 0.2001217), wk = 0.0025707 k( 228) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 229) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 230) = ( 0.5034722 0.2786517 0.2097943), wk = 0.0025707 k( 231) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0025707 k( 232) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0025707 k( 233) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0025707 k( 234) = ( 0.5173611 0.2385579 0.2324747), wk = 0.0025707 k( 235) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0025707 k( 236) = ( 0.5243056 0.2185110 0.2438150), wk = 0.0025707 k( 237) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0025707 k( 238) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0025707 k( 239) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0025707 k( 240) = ( 0.5381944 0.1784173 0.2664954), wk = 0.0025707 k( 241) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0025707 k( 242) = ( 0.5451389 0.1583704 0.2778356), wk = 0.0025707 k( 243) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0025707 k( 244) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0025707 k( 245) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0025707 k( 246) = ( 0.5590278 0.1182766 0.3005161), wk = 0.0025707 k( 247) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0025707 k( 248) = ( 0.5659722 0.0982297 0.3118563), wk = 0.0025707 k( 249) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0025707 k( 250) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0025707 k( 251) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0025707 k( 252) = ( 0.5798611 0.0581360 0.3345368), wk = 0.0025707 k( 253) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0025707 k( 254) = ( 0.5868056 0.0380891 0.3458770), wk = 0.0025707 k( 255) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0025707 k( 256) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0025707 k( 257) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0025707 k( 258) = ( 0.6006944 -0.0020047 0.3685575), wk = 0.0025707 k( 259) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0025707 k( 260) = ( 0.6076389 -0.0220516 0.3798977), wk = 0.0025707 k( 261) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0025707 k( 262) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0025707 k( 263) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0025707 k( 264) = ( 0.6215278 -0.0621453 0.4025782), wk = 0.0025707 k( 265) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 266) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 267) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025707 k( 268) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025707 k( 269) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025707 k( 270) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025707 k( 271) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025707 k( 272) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025707 k( 273) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025707 k( 274) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025707 k( 275) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025707 k( 276) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025707 k( 277) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025707 k( 278) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025707 k( 279) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025707 k( 280) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025707 k( 281) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025707 k( 282) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025707 k( 283) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025707 k( 284) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025707 k( 285) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025707 k( 286) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025707 k( 287) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 288) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025707 k( 289) = ( 0.5000000 0.0068732 0.6026522), wk = 0.0025707 k( 290) = ( 0.5000000 0.0137464 0.5929320), wk = 0.0025707 k( 291) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0025707 k( 292) = ( 0.5000000 0.0274929 0.5734917), wk = 0.0025707 k( 293) = ( 0.5000000 0.0343661 0.5637715), wk = 0.0025707 k( 294) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0025707 k( 295) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0025707 k( 296) = ( 0.5000000 0.0549857 0.5346109), wk = 0.0025707 k( 297) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0025707 k( 298) = ( 0.5000000 0.0687322 0.5151705), wk = 0.0025707 k( 299) = ( 0.5000000 0.0756054 0.5054503), wk = 0.0025707 k( 300) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0025707 k( 301) = ( 0.5000000 0.0893518 0.4860099), wk = 0.0025707 k( 302) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0025707 k( 303) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0025707 k( 304) = ( 0.5000000 0.1099715 0.4568493), wk = 0.0025707 k( 305) = ( 0.5000000 0.1168447 0.4471291), wk = 0.0025707 k( 306) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0025707 k( 307) = ( 0.5000000 0.1305911 0.4276887), wk = 0.0025707 k( 308) = ( 0.5000000 0.1374644 0.4179685), wk = 0.0025707 k( 309) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0025707 k( 310) = ( 0.5000000 0.1512108 0.3985281), wk = 0.0025707 k( 311) = ( 0.5000000 0.1580840 0.3888079), wk = 0.0025707 k( 312) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0025707 k( 313) = ( 0.5000000 0.1718304 0.3693675), wk = 0.0025707 k( 314) = ( 0.5000000 0.1787036 0.3596473), wk = 0.0025707 k( 315) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0025707 k( 316) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0025707 k( 317) = ( 0.5000000 0.1993233 0.3304867), wk = 0.0025707 k( 318) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0025707 k( 319) = ( 0.5000000 0.2130697 0.3110463), wk = 0.0025707 k( 320) = ( 0.5000000 0.2199430 0.3013261), wk = 0.0025707 k( 321) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0025707 k( 322) = ( 0.5000000 0.2336894 0.2818857), wk = 0.0025707 k( 323) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0025707 k( 324) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0025707 k( 325) = ( 0.5000000 0.2543091 0.2527251), wk = 0.0025707 k( 326) = ( 0.5000000 0.2611823 0.2430049), wk = 0.0025707 k( 327) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0025707 k( 328) = ( 0.5000000 0.2749287 0.2235645), wk = 0.0025707 k( 329) = ( 0.5000000 0.2818019 0.2138443), wk = 0.0025707 k( 330) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 331) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025707 k( 332) = ( 0.4965278 0.2866704 0.2154644), wk = 0.0025707 k( 333) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0025707 k( 334) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0025707 k( 335) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0025707 k( 336) = ( 0.4826389 0.2786517 0.2608253), wk = 0.0025707 k( 337) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0025707 k( 338) = ( 0.4756944 0.2746423 0.2835058), wk = 0.0025707 k( 339) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0025707 k( 340) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0025707 k( 341) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0025707 k( 342) = ( 0.4618056 0.2666236 0.3288667), wk = 0.0025707 k( 343) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0025707 k( 344) = ( 0.4548611 0.2626142 0.3515471), wk = 0.0025707 k( 345) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0025707 k( 346) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0025707 k( 347) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0025707 k( 348) = ( 0.4409722 0.2545954 0.3969081), wk = 0.0025707 k( 349) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0025707 k( 350) = ( 0.4340278 0.2505861 0.4195885), wk = 0.0025707 k( 351) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0025707 k( 352) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0025707 k( 353) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0025707 k( 354) = ( 0.4201389 0.2425673 0.4649494), wk = 0.0025707 k( 355) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0025707 k( 356) = ( 0.4131944 0.2385579 0.4876299), wk = 0.0025707 k( 357) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0025707 k( 358) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0025707 k( 359) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0025707 k( 360) = ( 0.3993056 0.2305392 0.5329908), wk = 0.0025707 k( 361) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0025707 k( 362) = ( 0.3923611 0.2265298 0.5556713), wk = 0.0025707 k( 363) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0025707 k( 364) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0025707 k( 365) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0025707 k( 366) = ( 0.3784722 0.2185110 0.6010322), wk = 0.0025707 k( 367) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025707 k( 368) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025707 k( 369) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025707 k( 370) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025707 k( 371) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025707 k( 372) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025707 k( 373) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025707 k( 374) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025707 k( 375) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025707 k( 376) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025707 k( 377) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025707 k( 378) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025707 k( 379) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025707 k( 380) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025707 k( 381) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025707 k( 382) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025707 k( 383) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025707 k( 384) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025707 k( 385) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025707 k( 386) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025707 k( 387) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025707 k( 388) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025707 k( 389) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025707 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 2) = ( 0.0084746 -0.0000000 0.0084746), wk = 0.0025707 k( 3) = ( 0.0169491 0.0000000 0.0169491), wk = 0.0025707 k( 4) = ( 0.0254237 0.0000000 0.0254237), wk = 0.0025707 k( 5) = ( 0.0338983 -0.0000000 0.0338983), wk = 0.0025707 k( 6) = ( 0.0423729 0.0000000 0.0423729), wk = 0.0025707 k( 7) = ( 0.0508475 0.0000000 0.0508475), wk = 0.0025707 k( 8) = ( 0.0593220 0.0000000 0.0593220), wk = 0.0025707 k( 9) = ( 0.0677966 -0.0000000 0.0677966), wk = 0.0025707 k( 10) = ( 0.0762712 0.0000000 0.0762712), wk = 0.0025707 k( 11) = ( 0.0847458 0.0000000 0.0847458), wk = 0.0025707 k( 12) = ( 0.0932203 0.0000000 0.0932203), wk = 0.0025707 k( 13) = ( 0.1016949 0.0000000 0.1016949), wk = 0.0025707 k( 14) = ( 0.1101695 0.0000000 0.1101695), wk = 0.0025707 k( 15) = ( 0.1186441 0.0000000 0.1186441), wk = 0.0025707 k( 16) = ( 0.1271186 0.0000000 0.1271186), wk = 0.0025707 k( 17) = ( 0.1355932 -0.0000000 0.1355932), wk = 0.0025707 k( 18) = ( 0.1440678 0.0000000 0.1440678), wk = 0.0025707 k( 19) = ( 0.1525424 0.0000000 0.1525424), wk = 0.0025707 k( 20) = ( 0.1610169 0.0000000 0.1610170), wk = 0.0025707 k( 21) = ( 0.1694915 0.0000000 0.1694915), wk = 0.0025707 k( 22) = ( 0.1779661 0.0000000 0.1779661), wk = 0.0025707 k( 23) = ( 0.1864407 0.0000000 0.1864407), wk = 0.0025707 k( 24) = ( 0.1949153 0.0000000 0.1949153), wk = 0.0025707 k( 25) = ( 0.2033898 -0.0000000 0.2033898), wk = 0.0025707 k( 26) = ( 0.2118644 -0.0000000 0.2118644), wk = 0.0025707 k( 27) = ( 0.2203390 0.0000000 0.2203390), wk = 0.0025707 k( 28) = ( 0.2288136 0.0000000 0.2288136), wk = 0.0025707 k( 29) = ( 0.2372881 0.0000000 0.2372881), wk = 0.0025707 k( 30) = ( 0.2457627 0.0000000 0.2457627), wk = 0.0025707 k( 31) = ( 0.2542373 0.0000000 0.2542373), wk = 0.0025707 k( 32) = ( 0.2627119 0.0000000 0.2627119), wk = 0.0025707 k( 33) = ( 0.2711864 -0.0000000 0.2711864), wk = 0.0025707 k( 34) = ( 0.2796610 0.0000000 0.2796610), wk = 0.0025707 k( 35) = ( 0.2881356 -0.0000000 0.2881356), wk = 0.0025707 k( 36) = ( 0.2966102 0.0000000 0.2966102), wk = 0.0025707 k( 37) = ( 0.3050848 -0.0000000 0.3050848), wk = 0.0025707 k( 38) = ( 0.3135593 0.0000000 0.3135593), wk = 0.0025707 k( 39) = ( 0.3220339 0.0000000 0.3220339), wk = 0.0025707 k( 40) = ( 0.3305085 0.0000000 0.3305085), wk = 0.0025707 k( 41) = ( 0.3389831 0.0000000 0.3389831), wk = 0.0025707 k( 42) = ( 0.3474576 0.0000000 0.3474576), wk = 0.0025707 k( 43) = ( 0.3559322 0.0000000 0.3559322), wk = 0.0025707 k( 44) = ( 0.3644068 0.0000000 0.3644068), wk = 0.0025707 k( 45) = ( 0.3728814 0.0000000 0.3728814), wk = 0.0025707 k( 46) = ( 0.3813559 0.0000000 0.3813559), wk = 0.0025707 k( 47) = ( 0.3898305 0.0000000 0.3898305), wk = 0.0025707 k( 48) = ( 0.3983051 0.0000000 0.3983051), wk = 0.0025707 k( 49) = ( 0.4067797 -0.0000000 0.4067797), wk = 0.0025707 k( 50) = ( 0.4152542 0.0000000 0.4152542), wk = 0.0025707 k( 51) = ( 0.4237288 0.0000000 0.4237288), wk = 0.0025707 k( 52) = ( 0.4322034 0.0000000 0.4322034), wk = 0.0025707 k( 53) = ( 0.4406780 0.0000000 0.4406780), wk = 0.0025707 k( 54) = ( 0.4491525 0.0000000 0.4491525), wk = 0.0025707 k( 55) = ( 0.4576271 0.0000000 0.4576271), wk = 0.0025707 k( 56) = ( 0.4661017 0.0000000 0.4661017), wk = 0.0025707 k( 57) = ( 0.4745763 0.0000000 0.4745763), wk = 0.0025707 k( 58) = ( 0.4830508 -0.0000000 0.4830509), wk = 0.0025707 k( 59) = ( 0.4915254 0.0000000 0.4915254), wk = 0.0025707 k( 60) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 k( 62) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025707 k( 63) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025707 k( 64) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025707 k( 65) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025707 k( 66) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025707 k( 67) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025707 k( 68) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025707 k( 69) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025707 k( 70) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025707 k( 71) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025707 k( 72) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025707 k( 73) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025707 k( 74) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025707 k( 75) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025707 k( 76) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025707 k( 77) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025707 k( 78) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025707 k( 79) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025707 k( 80) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025707 k( 81) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025707 k( 82) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025707 k( 83) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025707 k( 84) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025707 k( 85) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025707 k( 86) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025707 k( 87) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025707 k( 88) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025707 k( 89) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025707 k( 90) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025707 k( 91) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 93) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025707 k( 94) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025707 k( 95) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025707 k( 96) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025707 k( 97) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025707 k( 98) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025707 k( 99) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025707 k( 100) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025707 k( 101) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025707 k( 102) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025707 k( 103) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025707 k( 104) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025707 k( 105) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025707 k( 106) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025707 k( 107) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025707 k( 108) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025707 k( 109) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025707 k( 110) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025707 k( 111) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025707 k( 112) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025707 k( 113) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 114) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 115) = ( 0.3689516 0.3689516 0.7379032), wk = 0.0025707 k( 116) = ( 0.3629032 0.3629032 0.7258065), wk = 0.0025707 k( 117) = ( 0.3568548 0.3568548 0.7137097), wk = 0.0025707 k( 118) = ( 0.3508064 0.3508064 0.7016129), wk = 0.0025707 k( 119) = ( 0.3447581 0.3447581 0.6895161), wk = 0.0025707 k( 120) = ( 0.3387097 0.3387097 0.6774194), wk = 0.0025707 k( 121) = ( 0.3326613 0.3326613 0.6653226), wk = 0.0025707 k( 122) = ( 0.3266129 0.3266129 0.6532258), wk = 0.0025707 k( 123) = ( 0.3205645 0.3205645 0.6411290), wk = 0.0025707 k( 124) = ( 0.3145161 0.3145161 0.6290323), wk = 0.0025707 k( 125) = ( 0.3084677 0.3084677 0.6169355), wk = 0.0025707 k( 126) = ( 0.3024193 0.3024193 0.6048387), wk = 0.0025707 k( 127) = ( 0.2963710 0.2963710 0.5927419), wk = 0.0025707 k( 128) = ( 0.2903226 0.2903226 0.5806452), wk = 0.0025707 k( 129) = ( 0.2842742 0.2842742 0.5685484), wk = 0.0025707 k( 130) = ( 0.2782258 0.2782258 0.5564516), wk = 0.0025707 k( 131) = ( 0.2721774 0.2721774 0.5443548), wk = 0.0025707 k( 132) = ( 0.2661290 0.2661290 0.5322581), wk = 0.0025707 k( 133) = ( 0.2600807 0.2600807 0.5201613), wk = 0.0025707 k( 134) = ( 0.2540323 0.2540323 0.5080645), wk = 0.0025707 k( 135) = ( 0.2479839 0.2479839 0.4959677), wk = 0.0025707 k( 136) = ( 0.2419355 0.2419355 0.4838710), wk = 0.0025707 k( 137) = ( 0.2358871 0.2358871 0.4717742), wk = 0.0025707 k( 138) = ( 0.2298387 0.2298387 0.4596774), wk = 0.0025707 k( 139) = ( 0.2237903 0.2237903 0.4475807), wk = 0.0025707 k( 140) = ( 0.2177419 0.2177419 0.4354839), wk = 0.0025707 k( 141) = ( 0.2116936 0.2116936 0.4233871), wk = 0.0025707 k( 142) = ( 0.2056452 0.2056452 0.4112903), wk = 0.0025707 k( 143) = ( 0.1995968 0.1995968 0.3991936), wk = 0.0025707 k( 144) = ( 0.1935484 0.1935484 0.3870968), wk = 0.0025707 k( 145) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025707 k( 146) = ( 0.1814516 0.1814516 0.3629032), wk = 0.0025707 k( 147) = ( 0.1754032 0.1754032 0.3508064), wk = 0.0025707 k( 148) = ( 0.1693548 0.1693548 0.3387097), wk = 0.0025707 k( 149) = ( 0.1633064 0.1633064 0.3266129), wk = 0.0025707 k( 150) = ( 0.1572581 0.1572581 0.3145161), wk = 0.0025707 k( 151) = ( 0.1512097 0.1512097 0.3024194), wk = 0.0025707 k( 152) = ( 0.1451613 0.1451613 0.2903226), wk = 0.0025707 k( 153) = ( 0.1391129 0.1391129 0.2782258), wk = 0.0025707 k( 154) = ( 0.1330645 0.1330645 0.2661290), wk = 0.0025707 k( 155) = ( 0.1270161 0.1270161 0.2540323), wk = 0.0025707 k( 156) = ( 0.1209677 0.1209677 0.2419355), wk = 0.0025707 k( 157) = ( 0.1149194 0.1149194 0.2298387), wk = 0.0025707 k( 158) = ( 0.1088710 0.1088710 0.2177419), wk = 0.0025707 k( 159) = ( 0.1028226 0.1028226 0.2056452), wk = 0.0025707 k( 160) = ( 0.0967742 0.0967742 0.1935484), wk = 0.0025707 k( 161) = ( 0.0907258 0.0907258 0.1814516), wk = 0.0025707 k( 162) = ( 0.0846774 0.0846774 0.1693548), wk = 0.0025707 k( 163) = ( 0.0786290 0.0786290 0.1572581), wk = 0.0025707 k( 164) = ( 0.0725806 0.0725806 0.1451613), wk = 0.0025707 k( 165) = ( 0.0665323 0.0665323 0.1330645), wk = 0.0025707 k( 166) = ( 0.0604839 0.0604839 0.1209677), wk = 0.0025707 k( 167) = ( 0.0544355 0.0544355 0.1088710), wk = 0.0025707 k( 168) = ( 0.0483871 0.0483871 0.0967742), wk = 0.0025707 k( 169) = ( 0.0423387 0.0423387 0.0846774), wk = 0.0025707 k( 170) = ( 0.0362903 0.0362903 0.0725806), wk = 0.0025707 k( 171) = ( 0.0302419 0.0302419 0.0604839), wk = 0.0025707 k( 172) = ( 0.0241936 0.0241936 0.0483871), wk = 0.0025707 k( 173) = ( 0.0181452 0.0181452 0.0362903), wk = 0.0025707 k( 174) = ( 0.0120968 0.0120968 0.0241936), wk = 0.0025707 k( 175) = ( 0.0060484 0.0060484 0.0120968), wk = 0.0025707 k( 176) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025707 k( 178) = ( 0.0098039 0.0098039 0.0098039), wk = 0.0025707 k( 179) = ( 0.0196078 0.0196078 0.0196078), wk = 0.0025707 k( 180) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0025707 k( 181) = ( 0.0392157 0.0392157 0.0392157), wk = 0.0025707 k( 182) = ( 0.0490196 0.0490196 0.0490196), wk = 0.0025707 k( 183) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0025707 k( 184) = ( 0.0686275 0.0686275 0.0686275), wk = 0.0025707 k( 185) = ( 0.0784314 0.0784314 0.0784314), wk = 0.0025707 k( 186) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0025707 k( 187) = ( 0.0980392 0.0980392 0.0980392), wk = 0.0025707 k( 188) = ( 0.1078431 0.1078431 0.1078431), wk = 0.0025707 k( 189) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0025707 k( 190) = ( 0.1274510 0.1274510 0.1274510), wk = 0.0025707 k( 191) = ( 0.1372549 0.1372549 0.1372549), wk = 0.0025707 k( 192) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0025707 k( 193) = ( 0.1568627 0.1568627 0.1568628), wk = 0.0025707 k( 194) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0025707 k( 195) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0025707 k( 196) = ( 0.1862745 0.1862745 0.1862745), wk = 0.0025707 k( 197) = ( 0.1960784 0.1960784 0.1960784), wk = 0.0025707 k( 198) = ( 0.2058823 0.2058823 0.2058824), wk = 0.0025707 k( 199) = ( 0.2156863 0.2156863 0.2156863), wk = 0.0025707 k( 200) = ( 0.2254902 0.2254902 0.2254902), wk = 0.0025707 k( 201) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0025707 k( 202) = ( 0.2450980 0.2450980 0.2450980), wk = 0.0025707 k( 203) = ( 0.2549020 0.2549020 0.2549020), wk = 0.0025707 k( 204) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0025707 k( 205) = ( 0.2745098 0.2745098 0.2745098), wk = 0.0025707 k( 206) = ( 0.2843137 0.2843137 0.2843137), wk = 0.0025707 k( 207) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0025707 k( 208) = ( 0.3039216 0.3039216 0.3039216), wk = 0.0025707 k( 209) = ( 0.3137255 0.3137255 0.3137255), wk = 0.0025707 k( 210) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0025707 k( 211) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0025707 k( 212) = ( 0.3431373 0.3431373 0.3431373), wk = 0.0025707 k( 213) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0025707 k( 214) = ( 0.3627451 0.3627451 0.3627451), wk = 0.0025707 k( 215) = ( 0.3725490 0.3725490 0.3725490), wk = 0.0025707 k( 216) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0025707 k( 217) = ( 0.3921569 0.3921569 0.3921569), wk = 0.0025707 k( 218) = ( 0.4019608 0.4019608 0.4019608), wk = 0.0025707 k( 219) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0025707 k( 220) = ( 0.4215686 0.4215686 0.4215686), wk = 0.0025707 k( 221) = ( 0.4313726 0.4313726 0.4313726), wk = 0.0025707 k( 222) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0025707 k( 223) = ( 0.4509804 0.4509804 0.4509804), wk = 0.0025707 k( 224) = ( 0.4607843 0.4607843 0.4607843), wk = 0.0025707 k( 225) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0025707 k( 226) = ( 0.4803922 0.4803922 0.4803922), wk = 0.0025707 k( 227) = ( 0.4901961 0.4901961 0.4901961), wk = 0.0025707 k( 228) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 229) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 230) = ( 0.5034722 0.4930556 0.5034722), wk = 0.0025707 k( 231) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0025707 k( 232) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0025707 k( 233) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0025707 k( 234) = ( 0.5173611 0.4652778 0.5173611), wk = 0.0025707 k( 235) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0025707 k( 236) = ( 0.5243056 0.4513889 0.5243056), wk = 0.0025707 k( 237) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0025707 k( 238) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0025707 k( 239) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0025707 k( 240) = ( 0.5381944 0.4236111 0.5381944), wk = 0.0025707 k( 241) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0025707 k( 242) = ( 0.5451389 0.4097222 0.5451389), wk = 0.0025707 k( 243) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0025707 k( 244) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0025707 k( 245) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0025707 k( 246) = ( 0.5590278 0.3819444 0.5590278), wk = 0.0025707 k( 247) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0025707 k( 248) = ( 0.5659722 0.3680556 0.5659722), wk = 0.0025707 k( 249) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0025707 k( 250) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0025707 k( 251) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0025707 k( 252) = ( 0.5798611 0.3402778 0.5798611), wk = 0.0025707 k( 253) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0025707 k( 254) = ( 0.5868056 0.3263889 0.5868056), wk = 0.0025707 k( 255) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0025707 k( 256) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0025707 k( 257) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0025707 k( 258) = ( 0.6006944 0.2986111 0.6006944), wk = 0.0025707 k( 259) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0025707 k( 260) = ( 0.6076389 0.2847222 0.6076389), wk = 0.0025707 k( 261) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0025707 k( 262) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0025707 k( 263) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0025707 k( 264) = ( 0.6215278 0.2569444 0.6215278), wk = 0.0025707 k( 265) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 266) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 267) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025707 k( 268) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025707 k( 269) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025707 k( 270) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025707 k( 271) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025707 k( 272) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025707 k( 273) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025707 k( 274) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0025707 k( 275) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025707 k( 276) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025707 k( 277) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025707 k( 278) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025707 k( 279) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025707 k( 280) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025707 k( 281) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025707 k( 282) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025707 k( 283) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025707 k( 284) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025707 k( 285) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025707 k( 286) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025707 k( 287) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 288) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025707 k( 289) = ( 0.5000000 0.2559524 0.7440476), wk = 0.0025707 k( 290) = ( 0.5000000 0.2619048 0.7380952), wk = 0.0025707 k( 291) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0025707 k( 292) = ( 0.5000000 0.2738095 0.7261905), wk = 0.0025707 k( 293) = ( 0.5000000 0.2797619 0.7202381), wk = 0.0025707 k( 294) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0025707 k( 295) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0025707 k( 296) = ( 0.5000000 0.2976190 0.7023810), wk = 0.0025707 k( 297) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0025707 k( 298) = ( 0.5000000 0.3095238 0.6904762), wk = 0.0025707 k( 299) = ( 0.5000000 0.3154762 0.6845238), wk = 0.0025707 k( 300) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0025707 k( 301) = ( 0.5000000 0.3273810 0.6726190), wk = 0.0025707 k( 302) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0025707 k( 303) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0025707 k( 304) = ( 0.5000000 0.3452381 0.6547619), wk = 0.0025707 k( 305) = ( 0.5000000 0.3511905 0.6488095), wk = 0.0025707 k( 306) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0025707 k( 307) = ( 0.5000000 0.3630952 0.6369048), wk = 0.0025707 k( 308) = ( 0.5000000 0.3690476 0.6309524), wk = 0.0025707 k( 309) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0025707 k( 310) = ( 0.5000000 0.3809524 0.6190476), wk = 0.0025707 k( 311) = ( 0.5000000 0.3869048 0.6130952), wk = 0.0025707 k( 312) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0025707 k( 313) = ( 0.5000000 0.3988095 0.6011905), wk = 0.0025707 k( 314) = ( 0.5000000 0.4047619 0.5952381), wk = 0.0025707 k( 315) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0025707 k( 316) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0025707 k( 317) = ( 0.5000000 0.4226190 0.5773810), wk = 0.0025707 k( 318) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0025707 k( 319) = ( 0.5000000 0.4345238 0.5654762), wk = 0.0025707 k( 320) = ( 0.5000000 0.4404762 0.5595238), wk = 0.0025707 k( 321) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0025707 k( 322) = ( 0.5000000 0.4523810 0.5476191), wk = 0.0025707 k( 323) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0025707 k( 324) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0025707 k( 325) = ( 0.5000000 0.4702381 0.5297619), wk = 0.0025707 k( 326) = ( 0.5000000 0.4761905 0.5238095), wk = 0.0025707 k( 327) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0025707 k( 328) = ( 0.5000000 0.4880952 0.5119048), wk = 0.0025707 k( 329) = ( 0.5000000 0.4940476 0.5059524), wk = 0.0025707 k( 330) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 331) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025707 k( 332) = ( 0.4965278 0.4965278 0.5069444), wk = 0.0025707 k( 333) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0025707 k( 334) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0025707 k( 335) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0025707 k( 336) = ( 0.4826389 0.4826389 0.5347222), wk = 0.0025707 k( 337) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0025707 k( 338) = ( 0.4756944 0.4756944 0.5486111), wk = 0.0025707 k( 339) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0025707 k( 340) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0025707 k( 341) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0025707 k( 342) = ( 0.4618056 0.4618056 0.5763889), wk = 0.0025707 k( 343) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0025707 k( 344) = ( 0.4548611 0.4548611 0.5902778), wk = 0.0025707 k( 345) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0025707 k( 346) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0025707 k( 347) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0025707 k( 348) = ( 0.4409722 0.4409722 0.6180556), wk = 0.0025707 k( 349) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0025707 k( 350) = ( 0.4340278 0.4340278 0.6319444), wk = 0.0025707 k( 351) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0025707 k( 352) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0025707 k( 353) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0025707 k( 354) = ( 0.4201389 0.4201389 0.6597222), wk = 0.0025707 k( 355) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0025707 k( 356) = ( 0.4131944 0.4131944 0.6736111), wk = 0.0025707 k( 357) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0025707 k( 358) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0025707 k( 359) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0025707 k( 360) = ( 0.3993056 0.3993056 0.7013889), wk = 0.0025707 k( 361) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0025707 k( 362) = ( 0.3923611 0.3923611 0.7152778), wk = 0.0025707 k( 363) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0025707 k( 364) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0025707 k( 365) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0025707 k( 366) = ( 0.3784722 0.3784722 0.7430556), wk = 0.0025707 k( 367) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025707 k( 368) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025707 k( 369) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025707 k( 370) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025707 k( 371) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025707 k( 372) = ( 0.6011905 0.2023809 0.6011905), wk = 0.0025707 k( 373) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025707 k( 374) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025707 k( 375) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025707 k( 376) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025707 k( 377) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025707 k( 378) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025707 k( 379) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025707 k( 380) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025707 k( 381) = ( 0.5476190 0.0952381 0.5476191), wk = 0.0025707 k( 382) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025707 k( 383) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025707 k( 384) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025707 k( 385) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0025707 k( 386) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025707 k( 387) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025707 k( 388) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025707 k( 389) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025707 Dense grid: 20539 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10969 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 70, 26) NL pseudopotentials 0.04 Mb ( 35, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 428) G-vector shells 0.00 Mb ( 191) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 70, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./ZnS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.9 secs Computing kpt #: 2 total cpu time spent up to now is 41.6 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 42.4 secs Computing kpt #: 5 total cpu time spent up to now is 42.6 secs Computing kpt #: 6 total cpu time spent up to now is 42.9 secs Computing kpt #: 7 total cpu time spent up to now is 43.1 secs Computing kpt #: 8 total cpu time spent up to now is 43.3 secs Computing kpt #: 9 total cpu time spent up to now is 43.5 secs Computing kpt #: 10 total cpu time spent up to now is 43.8 secs Computing kpt #: 11 total cpu time spent up to now is 44.0 secs Computing kpt #: 12 total cpu time spent up to now is 44.2 secs Computing kpt #: 13 total cpu time spent up to now is 44.4 secs Computing kpt #: 14 total cpu time spent up to now is 44.7 secs Computing kpt #: 15 total cpu time spent up to now is 44.9 secs Computing kpt #: 16 total cpu time spent up to now is 45.1 secs Computing kpt #: 17 total cpu time spent up to now is 45.3 secs Computing kpt #: 18 total cpu time spent up to now is 45.6 secs Computing kpt #: 19 total cpu time spent up to now is 45.8 secs Computing kpt #: 20 total cpu time spent up to now is 46.0 secs Computing kpt #: 21 total cpu time spent up to now is 46.2 secs Computing kpt #: 22 total cpu time spent up to now is 46.5 secs Computing kpt #: 23 total cpu time spent up to now is 46.7 secs Computing kpt #: 24 total cpu time spent up to now is 47.0 secs Computing kpt #: 25 total cpu time spent up to now is 47.8 secs Computing kpt #: 26 total cpu time spent up to now is 48.3 secs Computing kpt #: 27 total cpu time spent up to now is 48.7 secs Computing kpt #: 28 total cpu time spent up to now is 49.1 secs Computing kpt #: 29 total cpu time spent up to now is 49.4 secs Computing kpt #: 30 total cpu time spent up to now is 49.7 secs Computing kpt #: 31 total cpu time spent up to now is 50.3 secs Computing kpt #: 32 total cpu time spent up to now is 50.8 secs Computing kpt #: 33 total cpu time spent up to now is 51.3 secs Computing kpt #: 34 total cpu time spent up to now is 51.8 secs Computing kpt #: 35 total cpu time spent up to now is 52.3 secs Computing kpt #: 36 total cpu time spent up to now is 52.7 secs Computing kpt #: 37 total cpu time spent up to now is 53.0 secs Computing kpt #: 38 total cpu time spent up to now is 53.3 secs Computing kpt #: 39 total cpu time spent up to now is 53.6 secs Computing kpt #: 40 total cpu time spent up to now is 53.9 secs Computing kpt #: 41 total cpu time spent up to now is 54.1 secs Computing kpt #: 42 total cpu time spent up to now is 54.4 secs Computing kpt #: 43 total cpu time spent up to now is 54.9 secs Computing kpt #: 44 total cpu time spent up to now is 55.3 secs Computing kpt #: 45 total cpu time spent up to now is 55.7 secs Computing kpt #: 46 total cpu time spent up to now is 56.0 secs Computing kpt #: 47 total cpu time spent up to now is 56.4 secs Computing kpt #: 48 total cpu time spent up to now is 56.8 secs Computing kpt #: 49 total cpu time spent up to now is 57.1 secs Computing kpt #: 50 total cpu time spent up to now is 57.5 secs Computing kpt #: 51 total cpu time spent up to now is 57.9 secs Computing kpt #: 52 total cpu time spent up to now is 58.9 secs Computing kpt #: 53 total cpu 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Computing kpt #: 69 total cpu time spent up to now is 68.8 secs Computing kpt #: 70 total cpu time spent up to now is 69.2 secs Computing kpt #: 71 total cpu time spent up to now is 69.8 secs Computing kpt #: 72 total cpu time spent up to now is 70.6 secs Computing kpt #: 73 total cpu time spent up to now is 71.1 secs Computing kpt #: 74 total cpu time spent up to now is 71.6 secs Computing kpt #: 75 total cpu time spent up to now is 72.0 secs Computing kpt #: 76 total cpu time spent up to now is 72.6 secs Computing kpt #: 77 total cpu time spent up to now is 73.3 secs Computing kpt #: 78 total cpu time spent up to now is 73.7 secs Computing kpt #: 79 total cpu time spent up to now is 74.2 secs Computing kpt #: 80 total cpu time spent up to now is 74.7 secs Computing kpt #: 81 total cpu time spent up to now is 75.3 secs Computing kpt #: 82 total cpu time spent up to now is 75.7 secs Computing kpt #: 83 total cpu time spent up to now is 76.0 secs Computing kpt #: 84 total cpu time spent up to now is 76.4 secs Computing kpt #: 85 total cpu time spent up to now is 76.9 secs Computing kpt #: 86 total cpu time spent up to now is 77.1 secs Computing kpt #: 87 total cpu time spent up to now is 77.5 secs Computing kpt #: 88 total cpu time spent up to now is 77.9 secs Computing kpt #: 89 total cpu time spent up to now is 78.3 secs Computing kpt #: 90 total cpu time spent up to now is 78.6 secs Computing kpt #: 91 total cpu time spent up to now is 78.8 secs Computing kpt #: 92 total cpu time spent up to now is 79.1 secs Computing kpt #: 93 total cpu time spent up to now is 79.3 secs Computing kpt #: 94 total cpu time spent up to now is 79.6 secs Computing kpt #: 95 total cpu time spent up to now is 80.2 secs Computing kpt #: 96 total cpu time spent up to now is 80.7 secs Computing kpt #: 97 total cpu time spent up to now is 81.3 secs Computing kpt #: 98 total cpu time spent up to now is 81.9 secs Computing kpt #: 99 total cpu time spent up to now is 82.6 secs Computing kpt #: 100 total cpu time spent up to now is 83.2 secs Computing kpt #: 101 total cpu time spent up to now is 84.0 secs Computing kpt #: 102 total cpu time spent up to now is 84.7 secs Computing kpt #: 103 total cpu time spent up to now is 85.1 secs Computing kpt #: 104 total cpu time spent up to now is 85.5 secs Computing kpt #: 105 total cpu time spent up to now is 85.8 secs Computing kpt #: 106 total cpu time spent up to now is 86.2 secs Computing kpt #: 107 total cpu time spent up to now is 86.7 secs Computing kpt #: 108 total cpu time spent up to now is 87.2 secs Computing kpt #: 109 total cpu time spent up to now is 88.1 secs Computing kpt #: 110 total cpu time spent up to now is 88.7 secs Computing kpt #: 111 total cpu time spent up to now is 89.0 secs Computing kpt #: 112 total cpu time spent up to now is 89.8 secs Computing kpt #: 113 total cpu time spent up to now is 90.7 secs Computing kpt #: 114 total cpu time spent up to now is 91.0 secs Computing kpt #: 115 total cpu time spent 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Computing kpt #: 131 total cpu time spent up to now is 96.5 secs Computing kpt #: 132 total cpu time spent up to now is 96.7 secs Computing kpt #: 133 total cpu time spent up to now is 96.9 secs Computing kpt #: 134 total cpu time spent up to now is 97.2 secs Computing kpt #: 135 total cpu time spent up to now is 97.4 secs Computing kpt #: 136 total cpu time spent up to now is 97.7 secs Computing kpt #: 137 total cpu time spent up to now is 98.0 secs Computing kpt #: 138 total cpu time spent up to now is 98.5 secs Computing kpt #: 139 total cpu time spent up to now is 98.8 secs Computing kpt #: 140 total cpu time spent up to now is 99.2 secs Computing kpt #: 141 total cpu time spent up to now is 99.5 secs Computing kpt #: 142 total cpu time spent up to now is 99.8 secs Computing kpt #: 143 total cpu time spent up to now is 100.1 secs Computing kpt #: 144 total cpu time spent up to now is 100.5 secs Computing kpt #: 145 total cpu time spent up to now is 101.0 secs Computing kpt #: 146 total cpu time spent up to now is 101.7 secs Computing kpt #: 147 total cpu time spent up to now is 102.4 secs Computing kpt #: 148 total cpu time spent up to now is 102.9 secs Computing kpt #: 149 total cpu time spent up to now is 103.8 secs Computing kpt #: 150 total cpu time spent up to now is 104.4 secs Computing kpt #: 151 total cpu time spent up to now is 104.9 secs Computing kpt #: 152 total cpu time spent up to now is 105.5 secs Computing kpt #: 153 total cpu time spent up to now is 106.5 secs Computing kpt #: 154 total cpu time spent up to now is 107.0 secs Computing kpt #: 155 total cpu time spent up to now is 107.3 secs Computing kpt #: 156 total cpu time spent up to now is 107.6 secs Computing kpt #: 157 total cpu time spent up to now is 107.9 secs Computing kpt #: 158 total cpu time spent up to now is 108.6 secs Computing kpt #: 159 total cpu time spent up to now is 109.0 secs Computing kpt #: 160 total cpu time spent up to now is 109.2 secs Computing kpt #: 161 total cpu time spent up to now is 109.5 secs Computing kpt #: 162 total cpu time spent up to now is 109.7 secs Computing kpt #: 163 total cpu time spent up to now is 110.2 secs Computing kpt #: 164 total cpu time spent up to now is 110.4 secs Computing kpt #: 165 total cpu time spent up to now is 110.7 secs Computing kpt #: 166 total cpu time spent up to now is 110.9 secs Computing kpt #: 167 total cpu time spent up to now is 111.1 secs Computing kpt #: 168 total cpu time spent up to now is 111.3 secs Computing kpt #: 169 total cpu time spent up to now is 111.9 secs Computing kpt #: 170 total cpu time spent up to now is 112.1 secs Computing kpt #: 171 total cpu time spent up to now is 112.3 secs Computing kpt #: 172 total cpu time spent up to now is 112.6 secs Computing kpt #: 173 total cpu time spent up to now is 112.9 secs Computing kpt #: 174 total cpu time spent up to now is 113.5 secs Computing kpt #: 175 total cpu time spent up to now is 113.9 secs Computing kpt #: 176 total cpu time spent up to now is 114.3 secs Computing kpt #: 177 total cpu time spent up to now is 114.6 secs Computing kpt #: 178 total cpu time spent up to now is 114.9 secs Computing kpt #: 179 total cpu time spent up to now is 115.1 secs Computing kpt #: 180 total cpu time spent up to now is 115.3 secs Computing kpt #: 181 total cpu time spent up to now is 115.7 secs Computing kpt #: 182 total cpu time spent up to now is 115.9 secs Computing kpt #: 183 total cpu time spent up to now is 116.1 secs Computing kpt #: 184 total cpu time spent up to now is 116.3 secs Computing kpt #: 185 total cpu time spent up to now is 116.5 secs Computing kpt #: 186 total cpu time spent up to now is 116.8 secs Computing kpt #: 187 total cpu time spent up to now is 117.7 secs Computing kpt #: 188 total cpu time spent up to now is 117.9 secs Computing kpt #: 189 total cpu time spent up to now is 118.1 secs Computing kpt #: 190 total cpu time spent up to now is 118.3 secs Computing kpt #: 191 total cpu time spent up to now is 118.6 secs Computing kpt #: 192 total cpu time spent up to now is 118.8 secs Computing kpt #: 193 total cpu time spent up to now is 119.0 secs Computing kpt #: 194 total cpu time spent up to now is 119.4 secs Computing kpt #: 195 total cpu time spent up to now is 120.2 secs Computing kpt #: 196 total cpu time spent up to now is 121.5 secs Computing kpt #: 197 total cpu time spent up to now is 122.4 secs Computing kpt #: 198 total cpu time spent up to now is 123.2 secs Computing kpt #: 199 total cpu time spent up to now is 124.0 secs Computing kpt #: 200 total cpu time spent up to now is 124.5 secs Computing kpt #: 201 total cpu time spent up to now is 124.8 secs Computing kpt #: 202 total cpu time spent up to now is 125.0 secs Computing kpt #: 203 total cpu time spent up to now is 125.5 secs Computing kpt #: 204 total cpu time spent up to now is 125.9 secs Computing kpt #: 205 total cpu time spent up to now is 126.4 secs Computing kpt #: 206 total cpu time spent up to now is 126.7 secs Computing kpt #: 207 total cpu time spent up to now is 127.0 secs Computing kpt #: 208 total cpu time spent up to now is 127.4 secs Computing kpt #: 209 total cpu time spent up to now is 127.8 secs Computing kpt #: 210 total cpu time spent up to now is 128.1 secs Computing kpt #: 211 total cpu time spent up to now is 128.4 secs Computing kpt #: 212 total cpu time spent up to now is 128.6 secs Computing kpt #: 213 total cpu time spent up to now is 128.8 secs Computing kpt #: 214 total cpu time spent up to now is 129.0 secs Computing kpt #: 215 total cpu time spent up to now is 129.3 secs Computing kpt #: 216 total cpu time spent up to now is 129.5 secs Computing kpt #: 217 total cpu time spent up to now is 129.7 secs Computing kpt #: 218 total cpu time spent up to now is 129.9 secs Computing kpt #: 219 total cpu time spent up to now is 130.2 secs Computing kpt #: 220 total cpu time spent up to now is 130.4 secs Computing kpt #: 221 total cpu time spent up to now is 130.6 secs Computing kpt #: 222 total cpu time spent up to now is 130.8 secs Computing kpt #: 223 total cpu time spent up to now is 131.1 secs Computing kpt #: 224 total cpu time spent up to now is 131.3 secs Computing kpt #: 225 total cpu time spent up to now is 131.5 secs Computing kpt #: 226 total cpu time spent up to now is 131.7 secs Computing kpt #: 227 total cpu time spent up to now is 132.0 secs Computing kpt #: 228 total cpu time spent up to now is 132.2 secs Computing kpt #: 229 total cpu time spent up to now is 132.5 secs Computing kpt #: 230 total cpu time spent up to now is 133.1 secs Computing kpt #: 231 total cpu time spent up to now is 133.5 secs Computing kpt #: 232 total cpu time spent up to now is 133.7 secs Computing kpt #: 233 total cpu time spent up to now is 134.0 secs Computing kpt #: 234 total cpu time spent up to now is 134.5 secs Computing kpt #: 235 total cpu time spent up to now is 134.8 secs Computing kpt #: 236 total cpu time spent up to now is 135.0 secs Computing kpt #: 237 total cpu time spent up to now is 135.3 secs Computing kpt #: 238 total cpu time spent up to now is 135.5 secs Computing kpt #: 239 total cpu time spent up to now is 136.0 secs Computing kpt #: 240 total cpu time spent up to now is 136.2 secs Computing kpt #: 241 total cpu time spent up to now is 138.0 secs Computing kpt #: 242 total cpu time spent up to now is 138.6 secs Computing kpt #: 243 total cpu time spent up to now is 139.2 secs Computing kpt #: 244 total cpu time spent up to now is 139.5 secs Computing kpt #: 245 total cpu time spent up to now is 139.8 secs Computing kpt #: 246 total cpu time spent up to now is 140.1 secs Computing kpt #: 247 total cpu time spent up to now is 140.4 secs Computing kpt #: 248 total cpu time spent up to now is 140.8 secs Computing kpt #: 249 total cpu time spent up to now is 141.2 secs Computing kpt #: 250 total cpu time spent up to now is 141.4 secs Computing kpt #: 251 total cpu time spent up to now is 141.7 secs Computing kpt #: 252 total cpu time spent up to now is 142.0 secs Computing kpt #: 253 total cpu time spent up to now is 142.2 secs Computing kpt #: 254 total cpu time spent up to now is 142.5 secs Computing kpt #: 255 total cpu time spent up to now is 142.8 secs Computing kpt #: 256 total cpu time spent up to now is 143.0 secs Computing kpt #: 257 total cpu time spent up to now is 143.3 secs Computing kpt #: 258 total cpu time spent up to now is 143.6 secs Computing kpt #: 259 total cpu time spent up to now is 143.8 secs Computing kpt #: 260 total cpu time spent up to now is 144.3 secs Computing kpt #: 261 total cpu time spent up to now is 144.7 secs Computing kpt #: 262 total cpu time spent up to now is 145.2 secs Computing kpt #: 263 total cpu time spent up to now is 145.6 secs Computing kpt #: 264 total cpu time spent up to now is 146.2 secs Computing kpt #: 265 total cpu time spent up to now is 146.6 secs Computing kpt #: 266 total cpu time spent up to now is 146.9 secs Computing kpt #: 267 total cpu time spent up to now is 147.2 secs Computing kpt #: 268 total cpu time spent up to now is 147.6 secs Computing kpt #: 269 total cpu time spent up to now is 148.0 secs Computing kpt #: 270 total cpu time spent up to now is 148.7 secs Computing kpt #: 271 total cpu time spent up to now is 149.4 secs Computing kpt #: 272 total cpu time spent up to now is 149.7 secs Computing kpt #: 273 total cpu time spent up to now is 150.1 secs Computing kpt #: 274 total cpu time spent up to now is 150.4 secs Computing kpt #: 275 total cpu time spent up to now is 150.8 secs Computing kpt #: 276 total cpu time spent up to now is 151.2 secs Computing kpt #: 277 total cpu time spent up to now is 151.7 secs Computing kpt #: 278 total cpu time spent up to now is 152.3 secs Computing kpt #: 279 total cpu time spent up to now is 152.7 secs Computing kpt #: 280 total cpu time spent up to now is 153.4 secs Computing kpt #: 281 total cpu time spent up to now is 153.9 secs Computing kpt #: 282 total cpu time spent up to now is 154.4 secs Computing kpt #: 283 total cpu time spent up to now is 155.0 secs Computing kpt #: 284 total cpu time spent up to now is 155.3 secs Computing kpt #: 285 total cpu time spent up to now is 155.5 secs Computing kpt #: 286 total cpu time spent up to now is 155.8 secs Computing kpt #: 287 total cpu time spent up to now is 156.1 secs Computing kpt #: 288 total cpu time spent up to now is 156.3 secs Computing kpt #: 289 total cpu time spent up to now is 156.6 secs Computing kpt #: 290 total cpu time spent up to now is 156.8 secs Computing kpt #: 291 total cpu time spent up to now is 157.1 secs Computing kpt #: 292 total cpu time spent up to now is 157.4 secs Computing kpt #: 293 total cpu time spent up to now is 157.6 secs Computing kpt #: 294 total cpu time spent up to now is 158.6 secs Computing kpt #: 295 total cpu time spent up to now is 158.8 secs Computing kpt #: 296 total cpu time spent up to now is 159.1 secs Computing kpt #: 297 total cpu time spent up to now is 159.5 secs Computing kpt #: 298 total cpu time spent up to now is 160.0 secs Computing kpt #: 299 total cpu time spent up to now is 160.8 secs Computing kpt #: 300 total cpu time spent up to now is 161.9 secs Computing kpt #: 301 total cpu time spent up to now is 163.2 secs Computing kpt #: 302 total cpu time spent up to now is 163.9 secs Computing kpt #: 303 total cpu time spent up to now is 164.6 secs Computing kpt #: 304 total cpu time spent up to now is 165.1 secs Computing kpt #: 305 total cpu time spent up to now is 166.4 secs Computing kpt #: 306 total cpu time spent up to now is 166.9 secs Computing kpt #: 307 total cpu time spent up to now is 167.3 secs Computing kpt #: 308 total cpu time spent up to now is 167.6 secs Computing kpt #: 309 total cpu time spent up to now is 167.9 secs Computing kpt #: 310 total cpu time spent up to now is 168.1 secs Computing kpt #: 311 total cpu time spent up to now is 168.4 secs Computing kpt #: 312 total cpu time spent up to now is 168.7 secs Computing kpt #: 313 total cpu time spent up to now is 169.0 secs Computing kpt #: 314 total cpu time spent up to now is 169.2 secs Computing kpt #: 315 total cpu time spent up to now is 169.5 secs Computing kpt #: 316 total cpu time spent up to now is 169.7 secs Computing kpt #: 317 total cpu time spent up to now is 170.1 secs Computing kpt #: 318 total cpu time spent up to now is 170.3 secs Computing kpt #: 319 total cpu time spent up to now is 170.6 secs Computing kpt #: 320 total cpu time spent up to now is 170.9 secs Computing kpt #: 321 total cpu time spent up to now is 171.4 secs Computing kpt #: 322 total cpu time spent up to now is 171.8 secs Computing kpt #: 323 total cpu time spent up to now is 172.2 secs Computing kpt #: 324 total cpu time spent up to now is 172.6 secs Computing kpt #: 325 total cpu time spent up to now is 173.2 secs Computing kpt #: 326 total cpu time spent up to now is 173.5 secs Computing kpt #: 327 total cpu time spent up to now is 174.2 secs Computing kpt #: 328 total cpu time spent up to now is 174.8 secs Computing kpt #: 329 total cpu time spent up to now is 175.1 secs Computing kpt #: 330 total cpu time spent up to now is 175.3 secs Computing kpt #: 331 total cpu time spent up to now is 175.6 secs Computing kpt #: 332 total cpu time spent up to now is 175.8 secs Computing kpt #: 333 total cpu time spent up to now is 176.1 secs Computing kpt #: 334 total cpu time spent up to now is 176.3 secs Computing kpt #: 335 total cpu time spent up to now is 176.6 secs Computing kpt #: 336 total cpu time spent up to now is 176.8 secs Computing kpt #: 337 total cpu time spent up to now is 177.1 secs Computing kpt #: 338 total cpu time spent up to now is 177.3 secs Computing kpt #: 339 total cpu time spent up to now is 177.6 secs Computing kpt #: 340 total cpu time spent up to now is 178.0 secs Computing kpt #: 341 total cpu time spent up to now is 178.3 secs Computing kpt #: 342 total cpu time spent up to now is 178.7 secs Computing kpt #: 343 total cpu time spent up to now is 179.0 secs Computing kpt #: 344 total cpu time spent up to now is 179.4 secs Computing kpt #: 345 total cpu time spent up to now is 179.6 secs Computing kpt #: 346 total cpu time spent up to now is 180.0 secs Computing kpt #: 347 total cpu time spent up to now is 180.4 secs Computing kpt #: 348 total cpu time spent up to now is 180.9 secs Computing kpt #: 349 total cpu time spent up to now is 181.3 secs Computing kpt #: 350 total cpu time spent up to now is 181.7 secs Computing kpt #: 351 total cpu time spent up to now is 182.1 secs Computing kpt #: 352 total cpu time spent up to now is 182.3 secs Computing kpt #: 353 total cpu time spent up to now is 182.6 secs Computing kpt #: 354 total cpu time spent up to now is 182.8 secs Computing kpt #: 355 total cpu time spent up to now is 183.0 secs Computing kpt #: 356 total cpu time spent up to now is 183.3 secs Computing kpt #: 357 total cpu time spent up to now is 183.5 secs Computing kpt #: 358 total cpu time spent up to now is 183.8 secs Computing kpt #: 359 total cpu time spent up to now is 184.0 secs Computing kpt #: 360 total cpu time spent up to now is 184.2 secs Computing kpt #: 361 total cpu time spent up to now is 184.5 secs Computing kpt #: 362 total cpu time spent up to now is 184.7 secs Computing kpt #: 363 total cpu time spent up to now is 185.1 secs Computing kpt #: 364 total cpu time spent up to now is 185.4 secs Computing kpt #: 365 total cpu time spent up to now is 185.7 secs Computing kpt #: 366 total cpu time spent up to now is 186.0 secs Computing kpt #: 367 total cpu time spent up to now is 186.6 secs Computing kpt #: 368 total cpu time spent up to now is 187.1 secs Computing kpt #: 369 total cpu time spent up to now is 187.5 secs Computing kpt #: 370 total cpu time spent up to now is 187.9 secs Computing kpt #: 371 total cpu time spent up to now is 188.3 secs Computing kpt #: 372 total cpu time spent up to now is 188.8 secs Computing kpt #: 373 total cpu time spent up to now is 189.1 secs Computing kpt #: 374 total cpu time spent up to now is 189.5 secs Computing kpt #: 375 total cpu time spent up to now is 189.8 secs Computing kpt #: 376 total cpu time spent up to now is 190.4 secs Computing kpt #: 377 total cpu time spent up to now is 191.0 secs Computing kpt #: 378 total cpu time spent up to now is 191.4 secs Computing kpt #: 379 total cpu time spent up to now is 191.7 secs Computing kpt #: 380 total cpu time spent up to now is 192.0 secs Computing kpt #: 381 total cpu time spent up to now is 192.4 secs Computing kpt #: 382 total cpu time spent up to now is 192.8 secs Computing kpt #: 383 total cpu time spent up to now is 193.1 secs Computing kpt #: 384 total cpu time spent up to now is 193.5 secs Computing kpt #: 385 total cpu time spent up to now is 193.9 secs Computing kpt #: 386 total cpu time spent up to now is 194.3 secs Computing kpt #: 387 total cpu time spent up to now is 194.7 secs Computing kpt #: 388 total cpu time spent up to now is 195.1 secs Computing kpt #: 389 total cpu time spent up to now is 195.5 secs ethr = 5.56E-11, avg # of iterations = 16.6 total cpu time spent up to now is 195.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.3530 -7.3530 -0.6166 -0.6166 -0.6166 -0.6166 -0.3992 -0.3992 0.0297 0.0297 0.0297 0.0297 5.7337 5.7337 5.7920 5.7920 5.7920 5.7920 7.8543 7.8543 12.0316 12.0316 12.1822 12.1822 12.1822 12.1822 k = 0.0085-0.0049 0.0069 ( 1363 PWs) bands (ev): -7.3523 -7.3523 -0.6174 -0.6174 -0.6157 -0.6157 -0.3992 -0.3992 0.0286 0.0286 0.0307 0.0307 5.7296 5.7296 5.7860 5.7860 5.7899 5.7899 7.8630 7.8630 12.0323 12.0323 12.1806 12.1806 12.1853 12.1853 k = 0.0169-0.0098 0.0138 ( 1363 PWs) bands (ev): -7.3501 -7.3501 -0.6180 -0.6180 -0.6146 -0.6146 -0.3989 -0.3989 0.0275 0.0275 0.0318 0.0318 5.7159 5.7159 5.7701 5.7701 5.7835 5.7835 7.8885 7.8885 12.0335 12.0335 12.1766 12.1766 12.1945 12.1945 k = 0.0254-0.0147 0.0208 ( 1371 PWs) bands (ev): -7.3464 -7.3464 -0.6185 -0.6185 -0.6133 -0.6133 -0.3985 -0.3985 0.0263 0.0263 0.0328 0.0328 5.6881 5.6881 5.7497 5.7497 5.7729 5.7729 7.9299 7.9299 12.0321 12.0321 12.1736 12.1736 12.2097 12.2097 k = 0.0339-0.0196 0.0277 ( 1371 PWs) bands (ev): -7.3413 -7.3413 -0.6190 -0.6190 -0.6117 -0.6117 -0.3979 -0.3979 0.0250 0.0250 0.0338 0.0338 5.6440 5.6440 5.7290 5.7290 5.7581 5.7581 7.9853 7.9853 12.0230 12.0230 12.1766 12.1766 12.2309 12.2309 k = 0.0424-0.0245 0.0346 ( 1371 PWs) bands (ev): -7.3347 -7.3347 -0.6193 -0.6193 -0.6099 -0.6099 -0.3972 -0.3972 0.0238 0.0238 0.0349 0.0349 5.5858 5.5858 5.7073 5.7073 5.7393 5.7393 8.0530 8.0530 12.0025 12.0025 12.1900 12.1900 12.2580 12.2580 k = 0.0508-0.0294 0.0415 ( 1371 PWs) bands (ev): -7.3267 -7.3267 -0.6196 -0.6196 -0.6078 -0.6078 -0.3962 -0.3962 0.0224 0.0224 0.0360 0.0360 5.5169 5.5169 5.6834 5.6834 5.7166 5.7166 8.1311 8.1311 11.9705 11.9705 12.2142 12.2142 12.2909 12.2909 k = 0.0593-0.0342 0.0484 ( 1379 PWs) bands (ev): -7.3173 -7.3173 -0.6200 -0.6200 -0.6054 -0.6054 -0.3951 -0.3951 0.0209 0.0209 0.0371 0.0371 5.4398 5.4398 5.6566 5.6566 5.6901 5.6901 8.2177 8.2177 11.9288 11.9288 12.2476 12.2476 12.3295 12.3295 k = 0.0678-0.0391 0.0554 ( 1379 PWs) bands (ev): -7.3065 -7.3065 -0.6203 -0.6203 -0.6028 -0.6028 -0.3937 -0.3937 0.0194 0.0194 0.0383 0.0383 5.3562 5.3562 5.6267 5.6267 5.6601 5.6601 8.3113 8.3113 11.8794 11.8794 12.2887 12.2887 12.3735 12.3735 k = 0.0763-0.0440 0.0623 ( 1379 PWs) bands (ev): -7.2942 -7.2942 -0.6205 -0.6205 -0.5998 -0.5998 -0.3921 -0.3921 0.0178 0.0178 0.0396 0.0396 5.2677 5.2677 5.5938 5.5938 5.6267 5.6267 8.4104 8.4104 11.8238 11.8238 12.3364 12.3364 12.4228 12.4228 k = 0.0847-0.0489 0.0692 ( 1375 PWs) bands (ev): -7.2806 -7.2806 -0.6208 -0.6208 -0.5965 -0.5965 -0.3902 -0.3902 0.0162 0.0162 0.0410 0.0410 5.1753 5.1753 5.5578 5.5578 5.5901 5.5901 8.5139 8.5139 11.7631 11.7631 12.3901 12.3901 12.4773 12.4773 k = 0.0932-0.0538 0.0761 ( 1379 PWs) bands (ev): -7.2657 -7.2657 -0.6212 -0.6212 -0.5929 -0.5929 -0.3882 -0.3882 0.0144 0.0144 0.0423 0.0423 5.0799 5.0799 5.5191 5.5191 5.5506 5.5506 8.6207 8.6207 11.6980 11.6980 12.4494 12.4494 12.5366 12.5366 k = 0.1017-0.0587 0.0830 ( 1371 PWs) bands (ev): -7.2494 -7.2494 -0.6215 -0.6215 -0.5889 -0.5889 -0.3857 -0.3857 0.0127 0.0127 0.0438 0.0438 4.9822 4.9822 5.4776 5.4776 5.5083 5.5083 8.7299 8.7299 11.6294 11.6294 12.5137 12.5137 12.6007 12.6007 k = 0.1102-0.0636 0.0900 ( 1379 PWs) bands (ev): -7.2319 -7.2319 -0.6219 -0.6219 -0.5848 -0.5848 -0.3831 -0.3831 0.0107 0.0107 0.0453 0.0453 4.8827 4.8827 5.4338 5.4338 5.4635 5.4635 8.8407 8.8407 11.5579 11.5579 12.5829 12.5829 12.6694 12.6694 k = 0.1186-0.0685 0.0969 ( 1371 PWs) bands (ev): -7.2130 -7.2130 -0.6223 -0.6223 -0.5802 -0.5802 -0.3802 -0.3802 0.0089 0.0089 0.0470 0.0470 4.7820 4.7820 5.3877 5.3877 5.4165 5.4165 8.9524 8.9524 11.4839 11.4839 12.6565 12.6565 12.7424 12.7424 k = 0.1271-0.0734 0.1038 ( 1371 PWs) bands (ev): -7.1930 -7.1930 -0.6228 -0.6228 -0.5754 -0.5754 -0.3770 -0.3770 0.0069 0.0069 0.0487 0.0487 4.6803 4.6803 5.3396 5.3396 5.3674 5.3674 9.0641 9.0641 11.4081 11.4081 12.7345 12.7345 12.8195 12.8195 k = 0.1356-0.0783 0.1107 ( 1363 PWs) bands (ev): -7.1717 -7.1717 -0.6233 -0.6233 -0.5702 -0.5702 -0.3734 -0.3734 0.0050 0.0050 0.0505 0.0505 4.5781 4.5781 5.2896 5.2896 5.3165 5.3165 9.1752 9.1752 11.3309 11.3309 12.8165 12.8165 12.9005 12.9005 k = 0.1441-0.0832 0.1176 ( 1371 PWs) bands (ev): -7.1493 -7.1493 -0.6239 -0.6239 -0.5650 -0.5650 -0.3697 -0.3697 0.0029 0.0029 0.0524 0.0524 4.4754 4.4754 5.2381 5.2381 5.2639 5.2639 9.2851 9.2851 11.2525 11.2525 12.9023 12.9023 12.9853 12.9853 k = 0.1525-0.0881 0.1246 ( 1371 PWs) bands (ev): -7.1258 -7.1258 -0.6245 -0.6245 -0.5593 -0.5593 -0.3656 -0.3656 0.0009 0.0009 0.0544 0.0544 4.3726 4.3726 5.1851 5.1851 5.2100 5.2100 9.3930 9.3930 11.1736 11.1736 12.9917 12.9917 13.0736 13.0736 k = 0.1610-0.0930 0.1315 ( 1371 PWs) bands (ev): -7.1012 -7.1012 -0.6252 -0.6252 -0.5533 -0.5533 -0.3612 -0.3612 -0.0011 -0.0011 0.0565 0.0565 4.2697 4.2697 5.1309 5.1309 5.1549 5.1549 9.4983 9.4983 11.0942 11.0942 13.0845 13.0845 13.1654 13.1654 k = 0.1695-0.0979 0.1384 ( 1371 PWs) bands (ev): -7.0756 -7.0756 -0.6258 -0.6258 -0.5471 -0.5471 -0.3565 -0.3565 -0.0030 -0.0030 0.0587 0.0587 4.1670 4.1670 5.0757 5.0757 5.0987 5.0987 9.6002 9.6002 11.0148 11.0148 13.1806 13.1806 13.2603 13.2603 k = 0.1780-0.1027 0.1453 ( 1371 PWs) bands (ev): -7.0491 -7.0491 -0.6264 -0.6264 -0.5406 -0.5406 -0.3515 -0.3515 -0.0050 -0.0050 0.0610 0.0610 4.0645 4.0645 5.0197 5.0197 5.0418 5.0418 9.6980 9.6980 10.9356 10.9356 13.2797 13.2797 13.3584 13.3584 k = 0.1864-0.1076 0.1522 ( 1371 PWs) bands (ev): -7.0216 -7.0216 -0.6271 -0.6271 -0.5338 -0.5338 -0.3462 -0.3462 -0.0068 -0.0068 0.0634 0.0634 3.9624 3.9624 4.9629 4.9629 4.9843 4.9843 9.7909 9.7909 10.8569 10.8569 13.3816 13.3816 13.4593 13.4593 k = 0.1949-0.1125 0.1591 ( 1359 PWs) bands (ev): -6.9933 -6.9933 -0.6276 -0.6276 -0.5267 -0.5267 -0.3406 -0.3406 -0.0085 -0.0085 0.0659 0.0659 3.8607 3.8607 4.9057 4.9057 4.9264 4.9264 9.8782 9.8782 10.7788 10.7788 13.4864 13.4864 13.5630 13.5630 k = 0.2034-0.1174 0.1661 ( 1355 PWs) bands (ev): -6.9641 -6.9641 -0.6281 -0.6281 -0.5193 -0.5193 -0.3347 -0.3347 -0.0101 -0.0101 0.0685 0.0685 3.7594 3.7594 4.8482 4.8482 4.8681 4.8681 9.9590 9.9590 10.7015 10.7015 13.5937 13.5937 13.6693 13.6693 k = 0.2119-0.1223 0.1730 ( 1355 PWs) bands (ev): -6.9343 -6.9343 -0.6287 -0.6287 -0.5118 -0.5118 -0.3287 -0.3287 -0.0116 -0.0116 0.0712 0.0712 3.6588 3.6588 4.7905 4.7905 4.8098 4.8098 10.0326 10.0326 10.6254 10.6254 13.7035 13.7035 13.7781 13.7781 k = 0.2203-0.1272 0.1799 ( 1355 PWs) bands (ev): -6.9038 -6.9038 -0.6291 -0.6291 -0.5040 -0.5040 -0.3224 -0.3224 -0.0129 -0.0129 0.0740 0.0740 3.5587 3.5587 4.7328 4.7328 4.7515 4.7515 10.0983 10.0983 10.5507 10.5507 13.8156 13.8156 13.8892 13.8892 k = 0.2288-0.1321 0.1868 ( 1355 PWs) bands (ev): -6.8727 -6.8727 -0.6295 -0.6295 -0.4960 -0.4960 -0.3159 -0.3159 -0.0140 -0.0140 0.0768 0.0768 3.4593 3.4593 4.6752 4.6752 4.6935 4.6935 10.1552 10.1552 10.4777 10.4777 13.9300 13.9300 14.0027 14.0027 k = 0.2373-0.1370 0.1937 ( 1355 PWs) bands (ev): -6.8411 -6.8411 -0.6297 -0.6297 -0.4877 -0.4877 -0.3092 -0.3092 -0.0148 -0.0148 0.0798 0.0798 3.3607 3.3607 4.6179 4.6179 4.6357 4.6357 10.2020 10.2020 10.4075 10.4075 14.0464 14.0464 14.1182 14.1182 k = 0.2458-0.1419 0.2007 ( 1355 PWs) bands (ev): -6.8091 -6.8091 -0.6298 -0.6298 -0.4792 -0.4792 -0.3024 -0.3024 -0.0154 -0.0154 0.0829 0.0829 3.2628 3.2628 4.5610 4.5610 4.5785 4.5785 10.2346 10.2346 10.3441 10.3441 14.1649 14.1649 14.2358 14.2358 k = 0.2542-0.1468 0.2076 ( 1355 PWs) bands (ev): -6.7767 -6.7767 -0.6299 -0.6299 -0.4705 -0.4705 -0.2954 -0.2954 -0.0156 -0.0156 0.0862 0.0862 3.1658 3.1658 4.5046 4.5046 4.5219 4.5219 10.2307 10.2307 10.3097 10.3097 14.2852 14.2852 14.3553 14.3553 k = 0.2627-0.1517 0.2145 ( 1355 PWs) bands (ev): -6.7440 -6.7440 -0.6297 -0.6297 -0.4616 -0.4616 -0.2884 -0.2884 -0.0156 -0.0156 0.0895 0.0895 3.0697 3.0697 4.4488 4.4488 4.4659 4.4659 10.1792 10.1792 10.3159 10.3159 14.4072 14.4072 14.4763 14.4763 k = 0.2712-0.1566 0.2214 ( 1355 PWs) bands (ev): -6.7112 -6.7112 -0.6294 -0.6294 -0.4525 -0.4525 -0.2813 -0.2813 -0.0152 -0.0152 0.0930 0.0930 2.9745 2.9745 4.3939 4.3939 4.4109 4.4109 10.1170 10.1170 10.3259 10.3259 14.5306 14.5306 14.5930 14.5930 k = 0.2797-0.1615 0.2283 ( 1359 PWs) bands (ev): -6.6782 -6.6782 -0.6290 -0.6290 -0.4432 -0.4432 -0.2742 -0.2742 -0.0144 -0.0144 0.0967 0.0967 2.8803 2.8803 4.3398 4.3398 4.3568 4.3568 10.0541 10.0541 10.3306 10.3306 14.6392 14.6392 14.6606 14.6606 k = 0.2881-0.1664 0.2353 ( 1363 PWs) bands (ev): -6.6453 -6.6453 -0.6285 -0.6285 -0.4337 -0.4337 -0.2671 -0.2671 -0.0132 -0.0132 0.1005 0.1005 2.7872 2.7872 4.2867 4.2867 4.3037 4.3037 9.9922 9.9922 10.3288 10.3288 14.6944 14.6944 14.7848 14.7848 k = 0.2966-0.1712 0.2422 ( 1363 PWs) bands (ev): -6.6125 -6.6125 -0.6277 -0.6277 -0.4240 -0.4240 -0.2601 -0.2601 -0.0115 -0.0115 0.1045 0.1045 2.6952 2.6952 4.2348 4.2348 4.2519 4.2519 9.9319 9.9319 10.3209 10.3209 14.7571 14.7571 14.9129 14.9129 k = 0.3051-0.1761 0.2491 ( 1363 PWs) bands (ev): -6.5798 -6.5798 -0.6268 -0.6268 -0.4141 -0.4141 -0.2532 -0.2532 -0.0094 -0.0094 0.1087 0.1087 2.6045 2.6045 4.1840 4.1840 4.2013 4.2013 9.8734 9.8734 10.3076 10.3076 14.8292 14.8292 15.0427 15.0427 k = 0.3136-0.1810 0.2560 ( 1363 PWs) bands (ev): -6.5475 -6.5475 -0.6258 -0.6258 -0.4040 -0.4040 -0.2464 -0.2464 -0.0068 -0.0068 0.1131 0.1131 2.5150 2.5150 4.1346 4.1346 4.1520 4.1520 9.8168 9.8168 10.2895 10.2895 14.9095 14.9095 15.1737 15.1737 k = 0.3220-0.1859 0.2629 ( 1355 PWs) bands (ev): -6.5156 -6.5156 -0.6245 -0.6245 -0.3936 -0.3936 -0.2397 -0.2397 -0.0037 -0.0037 0.1179 0.1179 2.4270 2.4270 4.0866 4.0866 4.1043 4.1043 9.7622 9.7622 10.2675 10.2675 14.9972 14.9972 15.3059 15.3059 k = 0.3305-0.1908 0.2699 ( 1347 PWs) bands (ev): -6.4842 -6.4842 -0.6232 -0.6232 -0.3831 -0.3831 -0.2333 -0.2333 -0.0001 -0.0001 0.1229 0.1229 2.3404 2.3404 4.0401 4.0401 4.0581 4.0581 9.7097 9.7097 10.2425 10.2425 15.0911 15.0911 15.4391 15.4391 k = 0.3390-0.1957 0.2768 ( 1351 PWs) bands (ev): -6.4534 -6.4534 -0.6218 -0.6218 -0.3726 -0.3726 -0.2272 -0.2272 0.0038 0.0038 0.1283 0.1283 2.2555 2.2555 3.9952 3.9952 4.0135 4.0135 9.6594 9.6594 10.2151 10.2151 15.1901 15.1901 15.5732 15.5732 k = 0.3475-0.2006 0.2837 ( 1363 PWs) bands (ev): -6.4233 -6.4233 -0.6203 -0.6203 -0.3619 -0.3619 -0.2215 -0.2215 0.0081 0.0081 0.1340 0.1340 2.1723 2.1723 3.9520 3.9520 3.9706 3.9706 9.6113 9.6113 10.1860 10.1860 15.2931 15.2931 15.7080 15.7080 k = 0.3559-0.2055 0.2906 ( 1363 PWs) bands (ev): -6.3941 -6.3941 -0.6187 -0.6187 -0.3511 -0.3511 -0.2159 -0.2159 0.0128 0.0128 0.1402 0.1402 2.0909 2.0909 3.9106 3.9106 3.9295 3.9295 9.5655 9.5655 10.1559 10.1559 15.3993 15.3993 15.8435 15.8435 k = 0.3644-0.2104 0.2975 ( 1363 PWs) bands (ev): -6.3658 -6.3658 -0.6171 -0.6171 -0.3402 -0.3402 -0.2108 -0.2108 0.0178 0.0178 0.1470 0.1470 2.0115 2.0115 3.8710 3.8710 3.8903 3.8903 9.5221 9.5221 10.1253 10.1253 15.5074 15.5074 15.9793 15.9793 k = 0.3729-0.2153 0.3045 ( 1359 PWs) bands (ev): -6.3386 -6.3386 -0.6154 -0.6154 -0.3292 -0.3292 -0.2060 -0.2060 0.0230 0.0230 0.1543 0.1543 1.9344 1.9344 3.8334 3.8334 3.8531 3.8531 9.4810 9.4810 10.0948 10.0948 15.6166 15.6166 16.1152 16.1152 k = 0.3814-0.2202 0.3114 ( 1359 PWs) bands (ev): -6.3125 -6.3125 -0.6138 -0.6138 -0.3182 -0.3182 -0.2016 -0.2016 0.0284 0.0284 0.1623 0.1623 1.8595 1.8595 3.7978 3.7978 3.8179 3.8179 9.4423 9.4423 10.0647 10.0647 15.7259 15.7259 16.2510 16.2510 k = 0.3898-0.2251 0.3183 ( 1359 PWs) bands (ev): -6.2877 -6.2877 -0.6121 -0.6121 -0.3073 -0.3073 -0.1977 -0.1977 0.0338 0.0338 0.1709 0.1709 1.7873 1.7873 3.7644 3.7644 3.7848 3.7848 9.4062 9.4062 10.0355 10.0355 15.8342 15.8342 16.3862 16.3862 k = 0.3983-0.2300 0.3252 ( 1359 PWs) bands (ev): -6.2643 -6.2643 -0.6105 -0.6105 -0.2965 -0.2965 -0.1943 -0.1943 0.0391 0.0391 0.1803 0.1803 1.7178 1.7178 3.7330 3.7330 3.7538 3.7538 9.3725 9.3725 10.0075 10.0075 15.9406 15.9406 16.5205 16.5205 k = 0.4068-0.2349 0.3321 ( 1359 PWs) bands (ev): -6.2424 -6.2424 -0.6090 -0.6090 -0.2859 -0.2859 -0.1914 -0.1914 0.0443 0.0443 0.1904 0.1904 1.6515 1.6515 3.7040 3.7040 3.7251 3.7251 9.3413 9.3413 9.9808 9.9808 16.0441 16.0441 16.6534 16.6534 k = 0.4153-0.2397 0.3391 ( 1351 PWs) bands (ev): -6.2219 -6.2219 -0.6075 -0.6075 -0.2755 -0.2755 -0.1888 -0.1888 0.0492 0.0492 0.2012 0.2012 1.5885 1.5885 3.6772 3.6772 3.6987 3.6987 9.3128 9.3128 9.9559 9.9559 16.1437 16.1437 16.7840 16.7840 k = 0.4237-0.2446 0.3460 ( 1359 PWs) bands (ev): -6.2032 -6.2032 -0.6062 -0.6062 -0.2655 -0.2655 -0.1870 -0.1870 0.0538 0.0538 0.2125 0.2125 1.5292 1.5292 3.6528 3.6528 3.6746 3.6746 9.2868 9.2868 9.9328 9.9328 16.2382 16.2382 16.9117 16.9117 k = 0.4322-0.2495 0.3529 ( 1359 PWs) bands (ev): -6.1862 -6.1862 -0.6050 -0.6050 -0.2558 -0.2558 -0.1857 -0.1857 0.0580 0.0580 0.2242 0.2242 1.4740 1.4740 3.6307 3.6307 3.6529 3.6529 9.2635 9.2635 9.9118 9.9118 16.3267 16.3267 17.0352 17.0352 k = 0.4407-0.2544 0.3598 ( 1359 PWs) bands (ev): -6.1709 -6.1709 -0.6039 -0.6039 -0.2466 -0.2466 -0.1849 -0.1849 0.0618 0.0618 0.2360 0.2360 1.4233 1.4233 3.6112 3.6112 3.6336 3.6336 9.2429 9.2429 9.8930 9.8930 16.4081 16.4081 17.1533 17.1533 k = 0.4492-0.2593 0.3667 ( 1351 PWs) bands (ev): -6.1576 -6.1576 -0.6028 -0.6028 -0.2379 -0.2379 -0.1847 -0.1847 0.0651 0.0651 0.2477 0.2477 1.3777 1.3777 3.5942 3.5942 3.6168 3.6168 9.2250 9.2250 9.8765 9.8765 16.4814 16.4814 17.2642 17.2642 k = 0.4576-0.2642 0.3737 ( 1359 PWs) bands (ev): -6.1462 -6.1462 -0.6020 -0.6020 -0.2299 -0.2299 -0.1852 -0.1852 0.0678 0.0678 0.2587 0.2587 1.3377 1.3377 3.5797 3.5797 3.6025 3.6025 9.2098 9.2098 9.8623 9.8623 16.5455 16.5455 17.3656 17.3656 k = 0.4661-0.2691 0.3806 ( 1358 PWs) bands (ev): -6.1368 -6.1368 -0.6013 -0.6013 -0.2225 -0.2225 -0.1863 -0.1863 0.0701 0.0701 0.2688 0.2688 1.3039 1.3039 3.5678 3.5678 3.5908 3.5908 9.1973 9.1973 9.8507 9.8507 16.5994 16.5994 17.4551 17.4551 k = 0.4746-0.2740 0.3875 ( 1362 PWs) bands (ev): -6.1295 -6.1295 -0.6008 -0.6008 -0.2159 -0.2159 -0.1880 -0.1880 0.0719 0.0719 0.2772 0.2772 1.2768 1.2768 3.5585 3.5585 3.5817 3.5817 9.1876 9.1876 9.8415 9.8415 16.6424 16.6424 17.5297 17.5297 k = 0.4831-0.2789 0.3944 ( 1362 PWs) bands (ev): -6.1242 -6.1242 -0.6004 -0.6004 -0.2101 -0.2101 -0.1902 -0.1902 0.0732 0.0732 0.2837 0.2837 1.2570 1.2570 3.5519 3.5519 3.5751 3.5751 9.1806 9.1806 9.8350 9.8350 16.6736 16.6736 17.5860 17.5860 k = 0.4915-0.2838 0.4013 ( 1362 PWs) bands (ev): -6.1210 -6.1210 -0.6001 -0.6001 -0.2055 -0.2055 -0.1926 -0.1926 0.0740 0.0740 0.2877 0.2877 1.2449 1.2449 3.5479 3.5479 3.5712 3.5712 9.1765 9.1765 9.8310 9.8310 16.6926 16.6926 17.6212 17.6212 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -6.1199 -6.1199 -0.6001 -0.6001 -0.2034 -0.2034 -0.1940 -0.1940 0.0743 0.0743 0.2891 0.2891 1.2408 1.2408 3.5465 3.5465 3.5699 3.5699 9.1751 9.1751 9.8297 9.8297 16.6989 16.6989 17.6333 17.6333 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -6.1199 -6.1199 -0.6001 -0.6001 -0.2034 -0.2034 -0.1940 -0.1940 0.0743 0.0743 0.2891 0.2891 1.2408 1.2408 3.5465 3.5465 3.5699 3.5699 9.1751 9.1751 9.8297 9.8297 16.6989 16.6989 17.6333 17.6333 k = 0.5000-0.2791 0.4151 ( 1362 PWs) bands (ev): -6.1200 -6.1198 -0.6027 -0.5967 -0.2119 -0.2006 -0.1926 -0.1896 0.0674 0.0809 0.2881 0.2908 1.2403 1.2412 3.5449 3.5451 3.5677 3.5691 9.1786 9.1801 9.8332 9.8339 16.6880 16.6916 17.6232 17.6296 k = 0.5000-0.2694 0.4219 ( 1362 PWs) bands (ev): -6.1200 -6.1197 -0.6045 -0.5925 -0.2207 -0.2045 -0.1845 -0.1842 0.0603 0.0872 0.2876 0.2931 1.2396 1.2413 3.5403 3.5406 3.5625 3.5653 9.1906 9.1936 9.8443 9.8458 16.6595 16.6663 17.5872 17.6023 k = 0.5000-0.2598 0.4287 ( 1362 PWs) bands (ev): -6.1200 -6.1195 -0.6056 -0.5875 -0.2295 -0.2088 -0.1792 -0.1753 0.0530 0.0931 0.2877 0.2960 1.2387 1.2413 3.5328 3.5330 3.5545 3.5585 9.2111 9.2155 9.8630 9.8653 16.6149 16.6242 17.5186 17.5389 k = 0.5000-0.2502 0.4355 ( 1358 PWs) bands (ev): -6.1200 -6.1193 -0.6059 -0.5817 -0.2382 -0.2129 -0.1737 -0.1664 0.0456 0.0987 0.2882 0.2997 1.2376 1.2411 3.5225 3.5225 3.5439 3.5488 9.2399 9.2457 9.8891 9.8922 16.5562 16.5673 17.4228 17.4466 k = 0.5000-0.2406 0.4423 ( 1358 PWs) bands (ev): -6.1200 -6.1191 -0.6055 -0.5752 -0.2468 -0.2169 -0.1679 -0.1576 0.0382 0.1038 0.2893 0.3040 1.2364 1.2407 3.5091 3.5095 3.5307 3.5364 9.2768 9.2840 9.9225 9.9265 16.4853 16.4975 17.3056 17.3325 k = 0.5000-0.2309 0.4491 ( 1358 PWs) bands (ev): -6.1199 -6.1189 -0.6044 -0.5678 -0.2553 -0.2208 -0.1619 -0.1489 0.0307 0.1083 0.2908 0.3091 1.2349 1.2402 3.4931 3.4940 3.5152 3.5214 9.3217 9.3302 9.9631 9.9678 16.4039 16.4166 17.1715 17.2012 k = 0.5000-0.2213 0.4559 ( 1354 PWs) bands (ev): -6.1197 -6.1186 -0.6027 -0.5597 -0.2636 -0.2245 -0.1557 -0.1404 0.0232 0.1123 0.2928 0.3149 1.2333 1.2395 3.4746 3.4763 3.4977 3.5041 9.3744 9.3840 10.0104 10.0160 16.3137 16.3263 17.0241 17.0563 k = 0.5000-0.2117 0.4627 ( 1356 PWs) bands (ev): -6.1196 -6.1183 -0.6005 -0.5509 -0.2717 -0.2281 -0.1492 -0.1321 0.0156 0.1157 0.2952 0.3213 1.2315 1.2386 3.4539 3.4566 3.4783 3.4846 9.4345 9.4452 10.0644 10.0709 16.2159 16.2281 16.8661 16.9006 k = 0.5000-0.2021 0.4695 ( 1352 PWs) bands (ev): -6.1194 -6.1180 -0.5976 -0.5414 -0.2797 -0.2314 -0.1425 -0.1240 0.0081 0.1185 0.2980 0.3283 1.2296 1.2376 3.4312 3.4352 3.4573 3.4632 9.5017 9.5134 10.1246 10.1320 16.1117 16.1231 16.6999 16.7365 k = 0.5000-0.1925 0.4763 ( 1364 PWs) bands (ev): -6.1193 -6.1177 -0.5943 -0.5313 -0.2875 -0.2347 -0.1356 -0.1163 0.0005 0.1207 0.3010 0.3359 1.2275 1.2365 3.4069 3.4122 3.4349 3.4402 9.5758 9.5883 10.1908 10.1990 16.0019 16.0124 16.5273 16.5658 k = 0.5000-0.1828 0.4831 ( 1362 PWs) bands (ev): -6.1191 -6.1173 -0.5906 -0.5205 -0.2951 -0.2378 -0.1284 -0.1088 -0.0070 0.1224 0.3045 0.3440 1.2252 1.2353 3.3813 3.3880 3.4115 3.4159 9.6563 9.6696 10.2625 10.2717 15.8874 15.8969 16.3500 16.3902 k = 0.5000-0.1732 0.4899 ( 1358 PWs) bands (ev): -6.1188 -6.1170 -0.5863 -0.5091 -0.3024 -0.2407 -0.1209 -0.1018 -0.0144 0.1236 0.3083 0.3525 1.2228 1.2339 3.3547 3.3630 3.3872 3.3906 9.7430 9.7568 10.3394 10.3495 15.7691 15.7773 16.1691 16.2110 k = 0.5000-0.1636 0.4967 ( 1362 PWs) bands (ev): -6.1186 -6.1166 -0.5819 -0.4973 -0.3096 -0.2434 -0.1133 -0.0952 -0.0218 0.1241 0.3123 0.3613 1.2203 1.2324 3.3274 3.3373 3.3623 3.3646 9.8353 9.8496 10.4209 10.4321 15.6476 15.6544 15.9858 16.0292 k = 0.5000-0.1540 0.5035 ( 1362 PWs) bands (ev): -6.1184 -6.1162 -0.5771 -0.4851 -0.3165 -0.2460 -0.1054 -0.0890 -0.0292 0.1242 0.3166 0.3704 1.2177 1.2309 3.2997 3.3112 3.3372 3.3382 9.9329 9.9475 10.5068 10.5191 15.5235 15.5288 15.8011 15.8460 k = 0.5000-0.1443 0.5103 ( 1362 PWs) bands (ev): -6.1181 -6.1159 -0.5721 -0.4725 -0.3232 -0.2483 -0.0973 -0.0835 -0.0363 0.1238 0.3211 0.3796 1.2150 1.2293 3.2720 3.2852 3.3117 3.3120 10.0353 10.0501 10.5964 10.6098 15.3975 15.4013 15.6159 15.6623 k = 0.5000-0.1347 0.5171 ( 1358 PWs) bands (ev): -6.1179 -6.1155 -0.5669 -0.4597 -0.3296 -0.2505 -0.0890 -0.0787 -0.0431 0.1229 0.3258 0.3889 1.2122 1.2276 3.2445 3.2593 3.2853 3.2871 10.1420 10.1568 10.6892 10.7039 15.2701 15.2725 15.4312 15.4789 k = 0.5000-0.1251 0.5239 ( 1358 PWs) bands (ev): -6.1176 -6.1151 -0.5617 -0.4467 -0.3358 -0.2524 -0.0806 -0.0751 -0.0491 0.1216 0.3305 0.3981 1.2094 1.2259 3.2176 3.2340 3.2594 3.2627 10.2524 10.2671 10.7847 10.8006 15.1420 15.1429 15.2478 15.2968 k = 0.5000-0.1155 0.5307 ( 1368 PWs) bands (ev): -6.1174 -6.1148 -0.5565 -0.4336 -0.3418 -0.2542 -0.0740 -0.0721 -0.0533 0.1197 0.3351 0.4070 1.2066 1.2242 3.1915 3.2094 3.2343 3.2390 10.3660 10.3804 10.8821 10.8994 15.0127 15.0130 15.0678 15.1171 k = 0.5000-0.1058 0.5375 ( 1368 PWs) bands (ev): -6.1171 -6.1145 -0.5513 -0.4206 -0.3474 -0.2557 -0.0765 -0.0635 -0.0543 0.1175 0.3398 0.4158 1.2039 1.2225 3.1664 3.1859 3.2101 3.2163 10.4821 10.4960 10.9807 10.9994 14.8725 14.8827 14.9024 14.9417 k = 0.5000-0.0962 0.5443 ( 1368 PWs) bands (ev): -6.1169 -6.1141 -0.5462 -0.4077 -0.3527 -0.2569 -0.0817 -0.0549 -0.0529 0.1150 0.3444 0.4242 1.2012 1.2209 3.1426 3.1635 3.1871 3.1948 10.5998 10.6129 11.0796 11.0999 14.7049 14.7453 14.7702 14.7789 k = 0.5000-0.0866 0.5511 ( 1368 PWs) bands (ev): -6.1167 -6.1138 -0.5412 -0.3952 -0.3577 -0.2579 -0.0882 -0.0506 -0.0463 0.1121 0.3489 0.4321 1.1986 1.2193 3.1204 3.1427 3.1656 3.1747 10.7181 10.7303 11.1779 11.1998 14.5354 14.5875 14.6443 14.6476 k = 0.5000-0.0770 0.5579 ( 1360 PWs) bands (ev): -6.1165 -6.1135 -0.5365 -0.3832 -0.3623 -0.2585 -0.0952 -0.0481 -0.0379 0.1089 0.3531 0.4396 1.1961 1.2178 3.0999 3.1234 3.1457 3.1562 10.8358 10.8468 11.2743 11.2980 14.3710 14.4270 14.5230 14.5303 k = 0.5000-0.0674 0.5647 ( 1362 PWs) bands (ev): -6.1163 -6.1133 -0.5321 -0.3719 -0.3666 -0.2588 -0.1023 -0.0459 -0.0298 0.1055 0.3570 0.4463 1.1938 1.2164 3.0813 3.1060 3.1278 3.1394 10.9512 10.9608 11.3673 11.3929 14.2139 14.2727 14.4088 14.4189 k = 0.5000-0.0577 0.5715 ( 1366 PWs) bands (ev): -6.1161 -6.1131 -0.5281 -0.3704 -0.3615 -0.2588 -0.1093 -0.0439 -0.0220 0.1019 0.3605 0.4524 1.1917 1.2152 3.0649 3.0906 3.1118 3.1246 11.0625 11.0705 11.4554 11.4828 14.0664 14.1278 14.3024 14.3151 k = 0.5000-0.0481 0.5784 ( 1366 PWs) bands (ev): -6.1160 -6.1129 -0.5246 -0.3738 -0.3523 -0.2583 -0.1159 -0.0421 -0.0148 0.0983 0.3636 0.4576 1.1899 1.2141 3.0507 3.0773 3.0981 3.1118 11.1671 11.1732 11.5364 11.5658 13.9311 13.9951 14.2057 14.2209 k = 0.5000-0.0385 0.5852 ( 1366 PWs) bands (ev): -6.1159 -6.1127 -0.5215 -0.3766 -0.3444 -0.2576 -0.1219 -0.0407 -0.0083 0.0949 0.3662 0.4620 1.1884 1.2131 3.0389 3.0663 3.0866 3.1012 11.2616 11.2658 11.6080 11.6393 13.8113 13.8779 14.1210 14.1384 k = 0.5000-0.0289 0.5920 ( 1366 PWs) bands (ev): -6.1158 -6.1126 -0.5191 -0.3789 -0.3381 -0.2567 -0.1271 -0.0396 -0.0027 0.0917 0.3683 0.4655 1.1871 1.2124 3.0296 3.0576 3.0776 3.0929 11.3423 11.3445 11.6677 11.7006 13.7109 13.7800 14.0508 14.0704 k = 0.5000-0.0192 0.5988 ( 1366 PWs) bands (ev): -6.1157 -6.1125 -0.5173 -0.3806 -0.3336 -0.2557 -0.1311 -0.0388 0.0016 0.0892 0.3698 0.4680 1.1862 1.2118 3.0229 3.0513 3.0711 3.0869 11.4047 11.4051 11.7129 11.7471 13.6343 13.7056 13.9981 14.0193 k = 0.5000-0.0096 0.6056 ( 1362 PWs) bands (ev): -6.1157 -6.1125 -0.5161 -0.3816 -0.3308 -0.2550 -0.1336 -0.0383 0.0044 0.0875 0.3707 0.4695 1.1857 1.2115 3.0189 3.0476 3.0672 3.0832 11.4436 11.4444 11.7412 11.7762 13.5861 13.6589 13.9653 13.9876 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -6.1156 -6.1124 -0.5157 -0.3818 -0.3298 -0.2546 -0.1344 -0.0381 0.0054 0.0870 0.3711 0.4701 1.1855 1.2114 3.0175 3.0463 3.0659 3.0820 11.4568 11.4580 11.7508 11.7861 13.5696 13.6430 13.9541 13.9768 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -6.1156 -6.1124 -0.5157 -0.3818 -0.3298 -0.2546 -0.1344 -0.0381 0.0054 0.0870 0.3711 0.4701 1.1855 1.2114 3.0175 3.0463 3.0659 3.0820 11.4568 11.4580 11.7508 11.7861 13.5696 13.6430 13.9541 13.9768 k = 0.4940 0.0103 0.6124 ( 1364 PWs) bands (ev): -6.1159 -6.1127 -0.5160 -0.3822 -0.3301 -0.2549 -0.1340 -0.0389 0.0054 0.0872 0.3706 0.4694 1.1855 1.2116 3.0013 3.0267 3.0853 3.1047 11.4469 11.4491 11.7476 11.7826 13.5703 13.6424 13.9697 13.9950 k = 0.4881 0.0206 0.6124 ( 1366 PWs) bands (ev): -6.1166 -6.1134 -0.5165 -0.3831 -0.3304 -0.2553 -0.1325 -0.0413 0.0058 0.0880 0.3695 0.4678 1.1854 1.2121 2.9734 2.9969 3.1226 3.1435 11.4154 11.4189 11.7413 11.7752 13.5789 13.6478 14.0109 14.0401 k = 0.4821 0.0309 0.6124 ( 1366 PWs) bands (ev): -6.1176 -6.1144 -0.5174 -0.3848 -0.3306 -0.2558 -0.1302 -0.0451 0.0067 0.0892 0.3679 0.4653 1.1850 1.2127 2.9446 2.9670 3.1666 3.1883 11.3611 11.3651 11.7356 11.7677 13.6023 13.6669 14.0701 14.1018 k = 0.4762 0.0412 0.6124 ( 1366 PWs) bands (ev): -6.1190 -6.1158 -0.5186 -0.3875 -0.3303 -0.2564 -0.1272 -0.0502 0.0079 0.0909 0.3659 0.4622 1.1841 1.2130 2.9165 2.9379 3.2153 3.2373 11.2858 11.2893 11.7319 11.7620 13.6425 13.7024 14.1415 14.1747 k = 0.4702 0.0515 0.6124 ( 1366 PWs) bands (ev): -6.1206 -6.1175 -0.5200 -0.3911 -0.3296 -0.2569 -0.1237 -0.0564 0.0094 0.0928 0.3638 0.4586 1.1828 1.2130 2.8895 2.9101 3.2678 3.2899 11.1935 11.1961 11.7300 11.7581 13.6987 13.7540 14.2217 14.2555 k = 0.4643 0.0619 0.6124 ( 1362 PWs) bands (ev): -6.1224 -6.1193 -0.5217 -0.3956 -0.3283 -0.2571 -0.1198 -0.0634 0.0111 0.0951 0.3615 0.4547 1.1811 1.2126 2.8638 2.8837 3.3233 3.3454 11.0889 11.0908 11.7288 11.7551 13.7688 13.8196 14.3084 14.3424 k = 0.4583 0.0722 0.6124 ( 1364 PWs) bands (ev): -6.1244 -6.1213 -0.5237 -0.4009 -0.3266 -0.2571 -0.1158 -0.0710 0.0128 0.0975 0.3592 0.4507 1.1789 1.2117 2.8395 2.8586 3.3810 3.4029 10.9758 10.9783 11.7278 11.7524 13.8506 13.8972 14.3999 14.4338 k = 0.4524 0.0825 0.6124 ( 1366 PWs) bands (ev): -6.1265 -6.1234 -0.5258 -0.4067 -0.3245 -0.2567 -0.1117 -0.0790 0.0144 0.1001 0.3570 0.4465 1.1764 1.2104 2.8167 2.8351 3.4402 3.4618 10.8585 10.8620 11.7264 11.7496 13.9419 13.9844 14.4949 14.5287 k = 0.4464 0.0928 0.6124 ( 1365 PWs) bands (ev): -6.1286 -6.1256 -0.5280 -0.4127 -0.3221 -0.2559 -0.1077 -0.0872 0.0160 0.1028 0.3549 0.4424 1.1736 1.2087 2.7954 2.8131 3.5001 3.5213 10.7402 10.7447 11.7247 11.7466 14.0406 14.0793 14.5922 14.6259 k = 0.4405 0.1031 0.6124 ( 1365 PWs) bands (ev): -6.1307 -6.1278 -0.5303 -0.4189 -0.3197 -0.2546 -0.1041 -0.0952 0.0174 0.1055 0.3530 0.4384 1.1706 1.2067 2.7757 2.7927 3.5599 3.5805 10.6235 10.6289 11.7226 11.7434 14.1452 14.1802 14.6907 14.7245 k = 0.4345 0.1134 0.6124 ( 1369 PWs) bands (ev): -6.1328 -6.1299 -0.5327 -0.4250 -0.3173 -0.2528 -0.1055 -0.0986 0.0187 0.1081 0.3512 0.4346 1.1675 1.2045 2.7577 2.7740 3.6187 3.6386 10.5105 10.5166 11.7201 11.7399 14.2540 14.2853 14.7893 14.8235 k = 0.4286 0.1237 0.6124 ( 1369 PWs) bands (ev): -6.1349 -6.1319 -0.5350 -0.4309 -0.3150 -0.2505 -0.1133 -0.0956 0.0200 0.1107 0.3496 0.4310 1.1644 1.2022 2.7413 2.7569 3.6757 3.6947 10.4031 10.4096 11.7175 11.7363 14.3655 14.3933 14.8868 14.9216 k = 0.4226 0.1340 0.6124 ( 1367 PWs) bands (ev): -6.1368 -6.1339 -0.5372 -0.4364 -0.3128 -0.2477 -0.1216 -0.0924 0.0211 0.1131 0.3482 0.4277 1.1613 1.1998 2.7266 2.7415 3.7300 3.7480 10.3027 10.3095 11.7147 11.7327 14.4783 14.5025 14.9820 15.0179 k = 0.4167 0.1443 0.6124 ( 1376 PWs) bands (ev): -6.1385 -6.1357 -0.5393 -0.4415 -0.3110 -0.2445 -0.1298 -0.0896 0.0220 0.1153 0.3469 0.4247 1.1584 1.1974 2.7136 2.7278 3.7806 3.7975 10.2108 10.2176 11.7119 11.7292 14.5906 14.6112 15.0736 15.1108 k = 0.4107 0.1546 0.6124 ( 1368 PWs) bands (ev): -6.1401 -6.1373 -0.5412 -0.4461 -0.3093 -0.2407 -0.1375 -0.0869 0.0228 0.1174 0.3460 0.4221 1.1557 1.1952 2.7023 2.7160 3.8267 3.8425 10.1286 10.1351 11.7092 11.7260 14.7002 14.7176 15.1603 15.1990 k = 0.4048 0.1650 0.6124 ( 1368 PWs) bands (ev): -6.1415 -6.1387 -0.5429 -0.4501 -0.3080 -0.2368 -0.1450 -0.0847 0.0235 0.1192 0.3451 0.4199 1.1533 1.1932 2.6928 2.7059 3.8675 3.8821 10.0571 10.0633 11.7068 11.7230 14.8045 14.8194 15.2406 15.2805 k = 0.3988 0.1753 0.6124 ( 1360 PWs) bands (ev): -6.1426 -6.1399 -0.5443 -0.4534 -0.3068 -0.2327 -0.1518 -0.0827 0.0241 0.1208 0.3445 0.4180 1.1512 1.1915 2.6850 2.6976 3.9021 3.9155 9.9972 10.0030 11.7047 11.7205 14.8999 14.9133 15.3132 15.3532 k = 0.3929 0.1856 0.6124 ( 1360 PWs) bands (ev): -6.1436 -6.1408 -0.5455 -0.4560 -0.3060 -0.2288 -0.1578 -0.0813 0.0246 0.1221 0.3440 0.4165 1.1496 1.1900 2.6789 2.6911 3.9299 3.9423 9.9498 9.9552 11.7030 11.7185 14.9820 14.9953 15.3767 15.4141 k = 0.3869 0.1959 0.6124 ( 1356 PWs) bands (ev): -6.1442 -6.1415 -0.5463 -0.4579 -0.3054 -0.2254 -0.1626 -0.0802 0.0249 0.1230 0.3437 0.4155 1.1484 1.1890 2.6745 2.6865 3.9503 3.9617 9.9155 9.9205 11.7018 11.7170 15.0462 15.0597 15.4293 15.4596 k = 0.3810 0.2062 0.6124 ( 1356 PWs) bands (ev): -6.1446 -6.1419 -0.5468 -0.4590 -0.3051 -0.2231 -0.1659 -0.0796 0.0251 0.1235 0.3435 0.4148 1.1477 1.1883 2.6719 2.6837 3.9627 3.9736 9.8948 9.8995 11.7010 11.7161 15.0876 15.1009 15.4679 15.4852 k = 0.3750 0.2165 0.6124 ( 1360 PWs) bands (ev): -6.1448 -6.1420 -0.5470 -0.4595 -0.3050 -0.2223 -0.1671 -0.0794 0.0251 0.1237 0.3434 0.4146 1.1474 1.1881 2.6711 2.6827 3.9668 3.9775 9.8879 9.8924 11.7008 11.7158 15.1020 15.1151 15.4872 15.4885 k = 0.3750 0.2165 0.6124 ( 1360 PWs) bands (ev): -6.1448 -6.1420 -0.5470 -0.4595 -0.3050 -0.2223 -0.1671 -0.0794 0.0251 0.1237 0.3434 0.4146 1.1474 1.1881 2.6711 2.6827 3.9668 3.9775 9.8879 9.8924 11.7008 11.7158 15.1020 15.1151 15.4872 15.4885 k = 0.3690 0.2130 0.6025 ( 1354 PWs) bands (ev): -6.1502 -6.1474 -0.5427 -0.4593 -0.3025 -0.2202 -0.1674 -0.0847 0.0330 0.1226 0.3416 0.4138 1.1416 1.1858 2.6482 2.6584 4.0041 4.0152 9.9300 9.9354 11.8217 11.8395 15.0229 15.0397 15.3725 15.3740 k = 0.3629 0.2095 0.5926 ( 1354 PWs) bands (ev): -6.1564 -6.1535 -0.5387 -0.4601 -0.3007 -0.2169 -0.1684 -0.0897 0.0403 0.1213 0.3371 0.4101 1.1381 1.1856 2.6316 2.6403 4.0425 4.0540 9.9729 9.9791 11.9332 11.9539 14.9431 14.9639 15.2601 15.2618 k = 0.3569 0.2060 0.5827 ( 1354 PWs) bands (ev): -6.1634 -6.1605 -0.5348 -0.4617 -0.2998 -0.2126 -0.1701 -0.0942 0.0469 0.1199 0.3296 0.4034 1.1376 1.1881 2.6214 2.6286 4.0820 4.0939 10.0165 10.0234 12.0338 12.0574 14.8612 14.8861 15.1500 15.1519 k = 0.3508 0.2025 0.5729 ( 1362 PWs) bands (ev): -6.1713 -6.1684 -0.5311 -0.4640 -0.2999 -0.2074 -0.1726 -0.0983 0.0528 0.1183 0.3188 0.3934 1.1408 1.1938 2.6174 2.6232 4.1225 4.1347 10.0606 10.0683 12.1221 12.1486 14.7757 14.8048 15.0424 15.0444 k = 0.3448 0.1990 0.5630 ( 1366 PWs) bands (ev): -6.1801 -6.1772 -0.5277 -0.4667 -0.3011 -0.2015 -0.1758 -0.1020 0.0579 0.1165 0.3046 0.3803 1.1483 1.2031 2.6195 2.6240 4.1638 4.1764 10.1051 10.1135 12.1972 12.2264 14.6856 14.7189 14.9374 14.9394 k = 0.3387 0.1956 0.5531 ( 1360 PWs) bands (ev): -6.1899 -6.1870 -0.5244 -0.4698 -0.3031 -0.1954 -0.1796 -0.1053 0.0622 0.1146 0.2873 0.3644 1.1605 1.2165 2.6276 2.6308 4.2060 4.2189 10.1497 10.1589 12.2589 12.2904 14.5906 14.6279 14.8351 14.8370 k = 0.3327 0.1921 0.5432 ( 1360 PWs) bands (ev): -6.2008 -6.1978 -0.5214 -0.4731 -0.3060 -0.1893 -0.1840 -0.1084 0.0656 0.1124 0.2672 0.3460 1.1775 1.2340 2.6415 2.6436 4.2490 4.2622 10.1943 10.2042 12.3073 12.3408 14.4908 14.5316 14.7354 14.7371 k = 0.3266 0.1886 0.5334 ( 1362 PWs) bands (ev): -6.2126 -6.2097 -0.5186 -0.4766 -0.3096 -0.1890 -0.1837 -0.1117 0.0680 0.1098 0.2448 0.3257 1.1994 1.2557 2.6608 2.6619 4.2925 4.3061 10.2385 10.2492 12.3432 12.3783 14.3867 14.4307 14.6383 14.6398 k = 0.3206 0.1851 0.5235 ( 1362 PWs) bands (ev): -6.2256 -6.2227 -0.5160 -0.4804 -0.3138 -0.1945 -0.1788 -0.1152 0.0691 0.1067 0.2210 0.3042 1.2262 1.2816 2.6853 2.6856 4.3367 4.3505 10.2821 10.2935 12.3681 12.4044 14.2790 14.3258 14.5440 14.5451 k = 0.3145 0.1816 0.5136 ( 1348 PWs) bands (ev): -6.2396 -6.2367 -0.5136 -0.4841 -0.3186 -0.2003 -0.1746 -0.1191 0.0689 0.1031 0.1968 0.2824 1.2575 1.3116 2.7143 2.7148 4.3813 4.3954 10.3246 10.3367 12.3836 12.4206 14.1688 14.2179 14.4522 14.4531 k = 0.3085 0.1781 0.5037 ( 1348 PWs) bands (ev): -6.2547 -6.2519 -0.5115 -0.4880 -0.3240 -0.2065 -0.1717 -0.1238 0.0665 0.0986 0.1735 0.2608 1.2933 1.3456 2.7479 2.7490 4.4263 4.4406 10.3656 10.3785 12.3913 12.4288 14.0568 14.1078 14.3631 14.3637 k = 0.3024 0.1746 0.4938 ( 1356 PWs) bands (ev): -6.2710 -6.2683 -0.5098 -0.4920 -0.3301 -0.2132 -0.1701 -0.1297 0.0615 0.0930 0.1525 0.2404 1.3332 1.3833 2.7860 2.7877 4.4716 4.4862 10.4046 10.4182 12.3932 12.4308 13.9437 13.9963 14.2766 14.2769 k = 0.2964 0.1711 0.4840 ( 1354 PWs) bands (ev): -6.2885 -6.2857 -0.5081 -0.4960 -0.3367 -0.2202 -0.1698 -0.1370 0.0534 0.0865 0.1354 0.2219 1.3770 1.4248 2.8285 2.8305 4.5171 4.5319 10.4411 10.4555 12.3911 12.4287 13.8303 13.8842 14.1926 14.1928 k = 0.2903 0.1676 0.4741 ( 1354 PWs) bands (ev): -6.3070 -6.3044 -0.5068 -0.5001 -0.3439 -0.2276 -0.1711 -0.1461 0.0423 0.0789 0.1228 0.2057 1.4246 1.4698 2.8750 2.8773 4.5627 4.5778 10.4745 10.4895 12.3868 12.4241 13.7171 13.7720 14.1112 14.1112 k = 0.2843 0.1641 0.4642 ( 1362 PWs) bands (ev): -6.3267 -6.3241 -0.5058 -0.5042 -0.3519 -0.2356 -0.1740 -0.1572 0.0295 0.0704 0.1139 0.1919 1.4756 1.5181 2.9253 2.9279 4.6084 4.6237 10.5041 10.5199 12.3820 12.4188 13.6047 13.6604 14.0321 14.0323 k = 0.2782 0.1606 0.4543 ( 1362 PWs) bands (ev): -6.3475 -6.3449 -0.5083 -0.5050 -0.3605 -0.2445 -0.1784 -0.1700 0.0170 0.0615 0.1077 0.1807 1.5301 1.5698 2.9792 2.9819 4.6540 4.6694 10.5294 10.5458 12.3780 12.4143 13.4936 13.5498 13.9555 13.9559 k = 0.2722 0.1571 0.4445 ( 1362 PWs) bands (ev): -6.3693 -6.3669 -0.5124 -0.5044 -0.3697 -0.2545 -0.1842 -0.1841 0.0060 0.0528 0.1028 0.1715 1.5877 1.6247 3.0365 3.0393 4.6994 4.7151 10.5496 10.5666 12.3763 12.4120 13.3840 13.4406 13.8814 13.8818 k = 0.2661 0.1536 0.4346 ( 1360 PWs) bands (ev): -6.3921 -6.3898 -0.5165 -0.5041 -0.3796 -0.2662 -0.1986 -0.1913 -0.0031 0.0446 0.0987 0.1641 1.6484 1.6827 3.0969 3.0999 4.7447 4.7604 10.5642 10.5819 12.3778 12.4129 13.2765 13.3332 13.8096 13.8100 k = 0.2601 0.1502 0.4247 ( 1364 PWs) bands (ev): -6.4160 -6.4138 -0.5207 -0.5041 -0.3902 -0.2800 -0.2124 -0.1994 -0.0102 0.0373 0.0948 0.1577 1.7121 1.7437 3.1604 3.1633 4.7896 4.8055 10.5728 10.5910 12.3834 12.4179 13.1713 13.2281 13.7400 13.7405 k = 0.2540 0.1467 0.4148 ( 1360 PWs) bands (ev): -6.4408 -6.4387 -0.5248 -0.5044 -0.4012 -0.2959 -0.2248 -0.2081 -0.0156 0.0311 0.0912 0.1523 1.7787 1.8077 3.2265 3.2294 4.8340 4.8501 10.5750 10.5935 12.3938 12.4276 13.0688 13.1254 13.6726 13.6731 k = 0.2480 0.1432 0.4050 ( 1360 PWs) bands (ev): -6.4665 -6.4645 -0.5290 -0.5049 -0.4128 -0.3137 -0.2356 -0.2171 -0.0195 0.0259 0.0876 0.1475 1.8482 1.8747 3.2953 3.2981 4.8780 4.8941 10.5706 10.5894 12.4091 12.4422 12.9695 13.0256 13.6073 13.6078 k = 0.2419 0.1397 0.3951 ( 1360 PWs) bands (ev): -6.4931 -6.4911 -0.5332 -0.5057 -0.4247 -0.3326 -0.2450 -0.2264 -0.0223 0.0217 0.0839 0.1432 1.9203 1.9445 3.3664 3.3692 4.9214 4.9376 10.5595 10.5785 12.4293 12.4616 12.8737 12.9291 13.5439 13.5444 k = 0.2359 0.1362 0.3852 ( 1356 PWs) bands (ev): -6.5203 -6.5185 -0.5374 -0.5068 -0.4367 -0.3521 -0.2534 -0.2355 -0.0242 0.0183 0.0802 0.1391 1.9953 2.0171 3.4397 3.4424 4.9642 4.9804 10.5419 10.5609 12.4538 12.4849 12.7826 12.8366 13.4824 13.4828 k = 0.2298 0.1327 0.3753 ( 1360 PWs) bands (ev): -6.5483 -6.5466 -0.5417 -0.5082 -0.4488 -0.3715 -0.2610 -0.2444 -0.0253 0.0157 0.0765 0.1352 2.0728 2.0925 3.5150 3.5176 5.0062 5.0225 10.5181 10.5369 12.4814 12.5094 12.6986 12.7491 13.4226 13.4230 k = 0.2238 0.1292 0.3654 ( 1366 PWs) bands (ev): -6.5769 -6.5753 -0.5460 -0.5099 -0.4608 -0.3905 -0.2681 -0.2531 -0.0260 0.0136 0.0726 0.1313 2.1530 2.1706 3.5920 3.5945 5.0474 5.0637 10.4883 10.5067 12.5078 12.5225 12.6341 12.6705 13.3644 13.3647 k = 0.2177 0.1257 0.3556 ( 1358 PWs) bands (ev): -6.6061 -6.6045 -0.5503 -0.5118 -0.4724 -0.4086 -0.2747 -0.2614 -0.0260 0.0122 0.0689 0.1276 2.2358 2.2515 3.6707 3.6730 5.0878 5.1041 10.4529 10.4709 12.4878 12.5133 12.6201 12.6248 13.3078 13.3079 k = 0.2117 0.1222 0.3457 ( 1358 PWs) bands (ev): -6.6357 -6.6342 -0.5547 -0.5140 -0.4836 -0.4259 -0.2811 -0.2694 -0.0257 0.0112 0.0651 0.1240 2.3211 2.3350 3.7507 3.7529 5.1272 5.1435 10.4124 10.4297 12.4215 12.4672 12.6280 12.6540 13.2526 13.2527 k = 0.2056 0.1187 0.3358 ( 1362 PWs) bands (ev): -6.6656 -6.6642 -0.5591 -0.5165 -0.4943 -0.4422 -0.2872 -0.2771 -0.0251 0.0104 0.0613 0.1203 2.4089 2.4211 3.8319 3.8340 5.1656 5.1818 10.3671 10.3837 12.3515 12.4008 12.6620 12.6930 13.1985 13.1989 k = 0.1996 0.1152 0.3259 ( 1362 PWs) bands (ev): -6.6959 -6.6946 -0.5635 -0.5193 -0.5044 -0.4573 -0.2932 -0.2845 -0.0243 0.0101 0.0577 0.1166 2.4991 2.5097 3.9141 3.9160 5.2030 5.2191 10.3176 10.3332 12.2838 12.3334 12.7021 12.7352 13.1457 13.1465 k = 0.1935 0.1117 0.3161 ( 1362 PWs) bands (ev): -6.7263 -6.7251 -0.5679 -0.5225 -0.5139 -0.4713 -0.2990 -0.2916 -0.0232 0.0100 0.0541 0.1130 2.5918 2.6009 3.9970 3.9988 5.2392 5.2553 10.2640 10.2787 12.2199 12.2688 12.7434 12.7780 13.0941 13.0956 k = 0.1875 0.1083 0.3062 ( 1358 PWs) bands (ev): -6.7568 -6.7557 -0.5723 -0.5260 -0.5226 -0.4840 -0.3046 -0.2984 -0.0219 0.0101 0.0507 0.1095 2.6869 2.6946 4.0805 4.0822 5.2744 5.2903 10.2068 10.2204 12.1602 12.2082 12.7836 12.8199 13.0439 13.0464 k = 0.1815 0.1048 0.2963 ( 1366 PWs) bands (ev): -6.7874 -6.7864 -0.5767 -0.5308 -0.5300 -0.4954 -0.3103 -0.3050 -0.0205 0.0103 0.0473 0.1058 2.7842 2.7906 4.1644 4.1658 5.3083 5.3241 10.1463 10.1587 12.1052 12.1519 12.8204 12.8592 12.9953 12.9998 k = 0.1754 0.1013 0.2864 ( 1366 PWs) bands (ev): -6.8179 -6.8169 -0.5810 -0.5382 -0.5344 -0.5055 -0.3157 -0.3114 -0.0189 0.0108 0.0442 0.1023 2.8839 2.8890 4.2483 4.2496 5.3410 5.3566 10.0827 10.0938 12.0549 12.1004 12.8493 12.8917 12.9514 12.9591 k = 0.1694 0.0978 0.2766 ( 1366 PWs) bands (ev): -6.8482 -6.8473 -0.5852 -0.5450 -0.5394 -0.5142 -0.3211 -0.3175 -0.0172 0.0114 0.0412 0.0988 2.9857 2.9898 4.3321 4.3333 5.3725 5.3879 10.0162 10.0261 12.0095 12.0536 12.8561 12.8864 12.9375 12.9422 k = 0.1633 0.0943 0.2667 ( 1370 PWs) bands (ev): -6.8783 -6.8775 -0.5892 -0.5513 -0.5448 -0.5217 -0.3263 -0.3235 -0.0154 0.0120 0.0384 0.0953 3.0896 3.0927 4.4156 4.4166 5.4027 5.4179 9.9470 9.9557 11.9690 12.0117 12.8296 12.8448 12.9448 12.9650 k = 0.1573 0.0908 0.2568 ( 1370 PWs) bands (ev): -6.9080 -6.9073 -0.5931 -0.5571 -0.5506 -0.5282 -0.3315 -0.3292 -0.0136 0.0128 0.0358 0.0919 3.1957 3.1978 4.4985 4.4993 5.4317 5.4466 9.8753 9.8827 11.9336 11.9748 12.7899 12.8001 12.9602 12.9857 k = 0.1512 0.0873 0.2469 ( 1370 PWs) bands (ev): -6.9373 -6.9367 -0.5967 -0.5624 -0.5564 -0.5338 -0.3365 -0.3348 -0.0116 0.0137 0.0334 0.0885 3.3037 3.3049 4.5806 4.5813 5.4593 5.4740 9.8012 9.8074 11.9031 11.9428 12.7476 12.7556 12.9723 13.0000 k = 0.1452 0.0838 0.2370 ( 1370 PWs) bands (ev): -6.9662 -6.9656 -0.6000 -0.5673 -0.5621 -0.5389 -0.3414 -0.3401 -0.0097 0.0146 0.0312 0.0852 3.4135 3.4139 4.6616 4.6621 5.4857 5.5000 9.7248 9.7300 11.8775 11.9158 12.7050 12.7120 12.9781 13.0068 k = 0.1391 0.0803 0.2272 ( 1369 PWs) bands (ev): -6.9944 -6.9939 -0.6030 -0.5719 -0.5675 -0.5437 -0.3461 -0.3452 -0.0077 0.0156 0.0293 0.0820 3.5249 3.5252 4.7413 4.7417 5.5107 5.5248 9.6463 9.6504 11.8569 11.8937 12.6629 12.6693 12.9762 13.0053 k = 0.1331 0.0768 0.2173 ( 1369 PWs) bands (ev): -7.0220 -7.0216 -0.6058 -0.5762 -0.5725 -0.5483 -0.3507 -0.3500 -0.0056 0.0167 0.0276 0.0789 3.6375 3.6385 4.8195 4.8198 5.5345 5.5482 9.5657 9.5688 11.8410 11.8764 12.6217 12.6277 12.9663 12.9954 k = 0.1270 0.0733 0.2074 ( 1369 PWs) bands (ev): -7.0489 -7.0485 -0.6083 -0.5802 -0.5772 -0.5527 -0.3552 -0.3547 -0.0036 0.0177 0.0260 0.0758 3.7517 3.7533 4.8960 4.8961 5.5570 5.5703 9.4832 9.4853 11.8299 11.8639 12.5815 12.5873 12.9482 12.9770 k = 0.1210 0.0698 0.1975 ( 1375 PWs) bands (ev): -7.0750 -7.0747 -0.6105 -0.5840 -0.5814 -0.5571 -0.3594 -0.3592 -0.0016 0.0188 0.0247 0.0728 3.8673 3.8695 4.9704 4.9704 5.5783 5.5912 9.3987 9.4001 11.8233 11.8559 12.5424 12.5481 12.9221 12.9504 k = 0.1149 0.0663 0.1877 ( 1371 PWs) bands (ev): -7.1003 -7.1000 -0.6124 -0.5876 -0.5853 -0.5613 -0.3635 -0.3634 0.0004 0.0198 0.0237 0.0699 3.9842 3.9868 5.0425 5.0426 5.5983 5.6108 9.3124 9.3131 11.8211 11.8523 12.5046 12.5103 12.8887 12.9162 k = 0.1089 0.0629 0.1778 ( 1371 PWs) bands (ev): -7.1246 -7.1243 -0.6141 -0.5909 -0.5888 -0.5654 -0.3674 -0.3673 0.0025 0.0209 0.0228 0.0671 4.1022 4.1052 5.1121 5.1124 5.6171 5.6292 9.2244 9.2244 11.8230 11.8530 12.4682 12.4739 12.8488 12.8753 k = 0.1028 0.0594 0.1679 ( 1371 PWs) bands (ev): -7.1479 -7.1477 -0.6156 -0.5940 -0.5919 -0.5695 -0.3711 -0.3710 0.0044 0.0220 0.0221 0.0643 4.2210 4.2243 5.1791 5.1796 5.6346 5.6463 9.1343 9.1347 11.8289 11.8575 12.4332 12.4390 12.8034 12.8286 k = 0.0968 0.0559 0.1580 ( 1367 PWs) bands (ev): -7.1702 -7.1701 -0.6168 -0.5970 -0.5948 -0.5735 -0.3745 -0.3744 0.0064 0.0217 0.0231 0.0617 4.3403 4.3440 5.2432 5.2438 5.6511 5.6623 9.0428 9.0436 11.8384 11.8657 12.3997 12.4057 12.7536 12.7775 k = 0.0907 0.0524 0.1482 ( 1367 PWs) bands (ev): -7.1915 -7.1913 -0.6179 -0.5997 -0.5974 -0.5773 -0.3778 -0.3776 0.0083 0.0214 0.0241 0.0591 4.4599 4.4638 5.3043 5.3050 5.6663 5.6771 8.9500 8.9511 11.8512 11.8772 12.3679 12.3740 12.7006 12.7230 k = 0.0847 0.0489 0.1383 ( 1371 PWs) bands (ev): -7.2115 -7.2114 -0.6187 -0.6023 -0.5997 -0.5811 -0.3808 -0.3806 0.0101 0.0213 0.0250 0.0566 4.5794 4.5836 5.3621 5.3630 5.6805 5.6908 8.8563 8.8576 11.8669 11.8916 12.3378 12.3441 12.6458 12.6664 k = 0.0786 0.0454 0.1284 ( 1363 PWs) bands (ev): -7.2304 -7.2303 -0.6194 -0.6046 -0.6018 -0.5848 -0.3835 -0.3833 0.0119 0.0214 0.0259 0.0543 4.6985 4.7027 5.4166 5.4176 5.6936 5.7034 8.7618 8.7632 11.8850 11.9083 12.3094 12.3160 12.5902 12.6091 k = 0.0726 0.0419 0.1185 ( 1375 PWs) bands (ev): -7.2481 -7.2480 -0.6200 -0.6068 -0.6039 -0.5884 -0.3860 -0.3859 0.0134 0.0216 0.0267 0.0519 4.8165 4.8208 5.4675 5.4687 5.7057 5.7149 8.6669 8.6683 11.9050 11.9269 12.2830 12.2899 12.5351 12.5521 k = 0.0665 0.0384 0.1086 ( 1373 PWs) bands (ev): -7.2645 -7.2644 -0.6204 -0.6088 -0.6056 -0.5917 -0.3882 -0.3882 0.0150 0.0220 0.0274 0.0496 4.9330 4.9373 5.5147 5.5160 5.7168 5.7255 8.5721 8.5734 11.9262 11.9467 12.2585 12.2657 12.4816 12.4966 k = 0.0605 0.0349 0.0988 ( 1377 PWs) bands (ev): -7.2796 -7.2795 -0.6207 -0.6105 -0.6073 -0.5950 -0.3903 -0.3902 0.0164 0.0225 0.0281 0.0475 5.0471 5.0514 5.5580 5.5595 5.7270 5.7352 8.4779 8.4792 11.9479 11.9669 12.2363 12.2438 12.4306 12.4435 k = 0.0544 0.0314 0.0889 ( 1383 PWs) bands (ev): -7.2933 -7.2933 -0.6209 -0.6121 -0.6088 -0.5981 -0.3921 -0.3921 0.0178 0.0232 0.0287 0.0453 5.1581 5.1623 5.5974 5.5990 5.7363 5.7440 8.3852 8.3864 11.9694 11.9867 12.2166 12.2242 12.3831 12.3939 k = 0.0484 0.0279 0.0790 ( 1383 PWs) bands (ev): -7.3057 -7.3057 -0.6210 -0.6135 -0.6102 -0.6009 -0.3937 -0.3937 0.0191 0.0239 0.0292 0.0433 5.2650 5.2690 5.6328 5.6345 5.7448 5.7520 8.2949 8.2958 11.9896 12.0049 12.1997 12.2073 12.3398 12.3484 k = 0.0423 0.0244 0.0691 ( 1383 PWs) bands (ev): -7.3167 -7.3167 -0.6209 -0.6146 -0.6114 -0.6036 -0.3951 -0.3950 0.0203 0.0247 0.0296 0.0413 5.3662 5.3700 5.6639 5.6658 5.7527 5.7593 8.2082 8.2089 12.0073 12.0202 12.1864 12.1935 12.3015 12.3079 k = 0.0363 0.0210 0.0593 ( 1383 PWs) bands (ev): -7.3263 -7.3263 -0.6207 -0.6155 -0.6125 -0.6061 -0.3962 -0.3962 0.0216 0.0256 0.0299 0.0395 5.4604 5.4638 5.6909 5.6928 5.7601 5.7661 8.1264 8.1270 12.0213 12.0314 12.1774 12.1834 12.2684 12.2729 k = 0.0302 0.0175 0.0494 ( 1375 PWs) bands (ev): -7.3344 -7.3344 -0.6204 -0.6161 -0.6135 -0.6084 -0.3972 -0.3971 0.0228 0.0265 0.0302 0.0377 5.5453 5.5483 5.7137 5.7155 5.7671 5.7724 8.0515 8.0518 12.0306 12.0375 12.1732 12.1775 12.2410 12.2438 k = 0.0242 0.0140 0.0395 ( 1371 PWs) bands (ev): -7.3411 -7.3411 -0.6199 -0.6166 -0.6143 -0.6104 -0.3979 -0.3979 0.0241 0.0273 0.0303 0.0360 5.6184 5.6208 5.7329 5.7344 5.7739 5.7784 7.9854 7.9856 12.0351 12.0390 12.1732 12.1757 12.2192 12.2207 k = 0.0181 0.0105 0.0296 ( 1371 PWs) bands (ev): -7.3463 -7.3463 -0.6193 -0.6169 -0.6151 -0.6123 -0.3985 -0.3985 0.0254 0.0280 0.0303 0.0343 5.6758 5.6774 5.7502 5.7511 5.7805 5.7839 7.9304 7.9305 12.0356 12.0373 12.1757 12.1768 12.2027 12.2033 k = 0.0121 0.0070 0.0198 ( 1363 PWs) bands (ev): -7.3500 -7.3500 -0.6186 -0.6169 -0.6157 -0.6139 -0.3989 -0.3989 0.0269 0.0287 0.0303 0.0327 5.7127 5.7133 5.7684 5.7685 5.7862 5.7884 7.8890 7.8890 12.0341 12.0346 12.1789 12.1792 12.1912 12.1914 k = 0.0060 0.0035 0.0099 ( 1363 PWs) bands (ev): -7.3523 -7.3523 -0.6177 -0.6168 -0.6162 -0.6153 -0.3992 -0.3992 0.0282 0.0292 0.0300 0.0312 5.7293 5.7294 5.7851 5.7853 5.7903 5.7913 7.8631 7.8631 12.0323 12.0324 12.1814 12.1814 12.1845 12.1845 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.3530 -7.3530 -0.6166 -0.6166 -0.6166 -0.6166 -0.3992 -0.3992 0.0297 0.0297 0.0297 0.0297 5.7337 5.7337 5.7920 5.7920 5.7920 5.7920 7.8543 7.8543 12.0316 12.0316 12.1822 12.1822 12.1822 12.1822 k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -7.3530 -7.3530 -0.6166 -0.6166 -0.6166 -0.6166 -0.3992 -0.3992 0.0297 0.0297 0.0297 0.0297 5.7337 5.7337 5.7920 5.7920 5.7920 5.7920 7.8543 7.8543 12.0316 12.0316 12.1822 12.1822 12.1822 12.1822 k = 0.0098 0.0057 0.0040 ( 1363 PWs) bands (ev): -7.3523 -7.3523 -0.6177 -0.6165 -0.6165 -0.6153 -0.3992 -0.3992 0.0282 0.0296 0.0296 0.0312 5.7294 5.7294 5.7851 5.7851 5.7905 5.7916 7.8630 7.8630 12.0324 12.0324 12.1818 12.1818 12.1840 12.1840 k = 0.0196 0.0113 0.0080 ( 1363 PWs) bands (ev): -7.3501 -7.3501 -0.6186 -0.6163 -0.6163 -0.6138 -0.3989 -0.3989 0.0268 0.0294 0.0294 0.0328 5.7124 5.7124 5.7690 5.7690 5.7870 5.7892 7.8884 7.8884 12.0346 12.0346 12.1807 12.1807 12.1893 12.1893 k = 0.0294 0.0170 0.0120 ( 1369 PWs) bands (ev): -7.3464 -7.3464 -0.6193 -0.6160 -0.6160 -0.6122 -0.3985 -0.3985 0.0254 0.0291 0.0291 0.0345 5.6738 5.6738 5.7542 5.7542 5.7815 5.7849 7.9292 7.9292 12.0377 12.0377 12.1797 12.1797 12.1981 12.1981 k = 0.0392 0.0226 0.0160 ( 1375 PWs) bands (ev): -7.3413 -7.3413 -0.6199 -0.6155 -0.6155 -0.6104 -0.3980 -0.3980 0.0241 0.0287 0.0287 0.0361 5.6135 5.6135 5.7428 5.7428 5.7741 5.7786 7.9829 7.9829 12.0408 12.0408 12.1798 12.1798 12.2102 12.2102 k = 0.0490 0.0283 0.0200 ( 1375 PWs) bands (ev): -7.3347 -7.3347 -0.6202 -0.6149 -0.6149 -0.6084 -0.3972 -0.3972 0.0230 0.0282 0.0282 0.0379 5.5367 5.5367 5.7320 5.7320 5.7649 5.7705 8.0473 8.0473 12.0430 12.0430 12.1825 12.1825 12.2256 12.2256 k = 0.0588 0.0340 0.0240 ( 1381 PWs) bands (ev): -7.3267 -7.3267 -0.6204 -0.6141 -0.6141 -0.6063 -0.3963 -0.3963 0.0219 0.0275 0.0275 0.0397 5.4473 5.4473 5.7204 5.7204 5.7539 5.7605 8.1198 8.1198 12.0432 12.0432 12.1892 12.1892 12.2441 12.2442 k = 0.0686 0.0396 0.0280 ( 1381 PWs) bands (ev): -7.3173 -7.3173 -0.6203 -0.6131 -0.6131 -0.6040 -0.3951 -0.3951 0.0209 0.0268 0.0268 0.0416 5.3478 5.3478 5.7075 5.7075 5.7411 5.7488 8.1981 8.1981 12.0411 12.0411 12.2008 12.2008 12.2656 12.2657 k = 0.0784 0.0453 0.0320 ( 1381 PWs) bands (ev): -7.3064 -7.3064 -0.6201 -0.6120 -0.6120 -0.6016 -0.3938 -0.3938 0.0201 0.0260 0.0260 0.0436 5.2403 5.2403 5.6932 5.6932 5.7267 5.7354 8.2803 8.2803 12.0372 12.0372 12.2173 12.2173 12.2897 12.2899 k = 0.0882 0.0509 0.0360 ( 1375 PWs) bands (ev): -7.2943 -7.2943 -0.6197 -0.6106 -0.6106 -0.5991 -0.3922 -0.3922 0.0194 0.0251 0.0251 0.0456 5.1263 5.1263 5.6775 5.6775 5.7107 5.7204 8.3646 8.3646 12.0326 12.0326 12.2382 12.2382 12.3163 12.3166 k = 0.0980 0.0566 0.0400 ( 1375 PWs) bands (ev): -7.2807 -7.2807 -0.6191 -0.6091 -0.6091 -0.5964 -0.3904 -0.3904 0.0188 0.0241 0.0241 0.0477 5.0070 5.0070 5.6604 5.6604 5.6933 5.7039 8.4494 8.4494 12.0286 12.0286 12.2629 12.2629 12.3451 12.3455 k = 0.1078 0.0623 0.0440 ( 1384 PWs) bands (ev): -7.2659 -7.2659 -0.6184 -0.6075 -0.6075 -0.5937 -0.3885 -0.3885 0.0183 0.0230 0.0230 0.0497 4.8836 4.8836 5.6419 5.6419 5.6744 5.6859 8.5334 8.5334 12.0265 12.0265 12.2905 12.2905 12.3758 12.3763 k = 0.1176 0.0679 0.0480 ( 1378 PWs) bands (ev): -7.2498 -7.2498 -0.6175 -0.6056 -0.6056 -0.5908 -0.3863 -0.3863 0.0181 0.0219 0.0219 0.0520 4.7569 4.7569 5.6221 5.6221 5.6543 5.6667 8.6155 8.6155 12.0274 12.0274 12.3206 12.3206 12.4080 12.4086 k = 0.1275 0.0736 0.0520 ( 1372 PWs) bands (ev): -7.2324 -7.2324 -0.6165 -0.6035 -0.6035 -0.5879 -0.3839 -0.3839 0.0180 0.0207 0.0207 0.0542 4.6275 4.6275 5.6012 5.6012 5.6331 5.6462 8.6946 8.6946 12.0325 12.0325 12.3524 12.3524 12.4414 12.4421 k = 0.1373 0.0792 0.0560 ( 1372 PWs) bands (ev): -7.2139 -7.2139 -0.6153 -0.6011 -0.6011 -0.5850 -0.3813 -0.3813 0.0180 0.0195 0.0195 0.0565 4.4961 4.4961 5.5793 5.5793 5.6108 5.6246 8.7698 8.7698 12.0427 12.0427 12.3855 12.3855 12.4756 12.4765 k = 0.1471 0.0849 0.0600 ( 1372 PWs) bands (ev): -7.1942 -7.1942 -0.6140 -0.5985 -0.5985 -0.5820 -0.3784 -0.3784 0.0182 0.0183 0.0183 0.0588 4.3631 4.3631 5.5564 5.5564 5.5875 5.6020 8.8403 8.8403 12.0588 12.0588 12.4194 12.4194 12.5101 12.5112 k = 0.1569 0.0906 0.0640 ( 1369 PWs) bands (ev): -7.1734 -7.1734 -0.6125 -0.5955 -0.5955 -0.5789 -0.3753 -0.3753 0.0169 0.0169 0.0185 0.0611 4.2289 4.2289 5.5326 5.5326 5.5634 5.5786 8.9054 8.9054 12.0816 12.0816 12.4536 12.4536 12.5446 12.5458 k = 0.1667 0.0962 0.0680 ( 1369 PWs) bands (ev): -7.1516 -7.1516 -0.6109 -0.5923 -0.5923 -0.5759 -0.3720 -0.3720 0.0156 0.0156 0.0191 0.0635 4.0939 4.0939 5.5082 5.5082 5.5386 5.5544 8.9647 8.9647 12.1117 12.1117 12.4876 12.4876 12.5787 12.5800 k = 0.1765 0.1019 0.0720 ( 1369 PWs) bands (ev): -7.1288 -7.1288 -0.6093 -0.5887 -0.5887 -0.5729 -0.3685 -0.3685 0.0143 0.0143 0.0198 0.0659 3.9584 3.9584 5.4831 5.4831 5.5133 5.5295 9.0178 9.0178 12.1494 12.1494 12.5210 12.5210 12.6118 12.6133 k = 0.1863 0.1075 0.0760 ( 1369 PWs) bands (ev): -7.1050 -7.1050 -0.6075 -0.5846 -0.5846 -0.5700 -0.3648 -0.3648 0.0130 0.0130 0.0208 0.0684 3.8227 3.8227 5.4576 5.4576 5.4874 5.5041 9.0644 9.0644 12.1949 12.1949 12.5533 12.5533 12.6436 12.6453 k = 0.1961 0.1132 0.0800 ( 1369 PWs) bands (ev): -7.0804 -7.0804 -0.6057 -0.5801 -0.5801 -0.5671 -0.3609 -0.3609 0.0117 0.0117 0.0219 0.0709 3.6871 3.6871 5.4316 5.4316 5.4612 5.4783 9.1045 9.1045 12.2484 12.2484 12.5842 12.5842 12.6737 12.6756 k = 0.2059 0.1189 0.0841 ( 1369 PWs) bands (ev): -7.0551 -7.0551 -0.6038 -0.5751 -0.5751 -0.5643 -0.3569 -0.3569 0.0105 0.0105 0.0233 0.0734 3.5518 3.5518 5.4054 5.4054 5.4347 5.4522 9.1383 9.1383 12.3096 12.3096 12.6133 12.6133 12.7018 12.7037 k = 0.2157 0.1245 0.0881 ( 1369 PWs) bands (ev): -7.0290 -7.0290 -0.6018 -0.5696 -0.5696 -0.5616 -0.3526 -0.3526 0.0094 0.0094 0.0249 0.0760 3.4170 3.4170 5.3789 5.3789 5.4081 5.4258 9.1659 9.1659 12.3781 12.3781 12.6404 12.6404 12.7274 12.7294 k = 0.2255 0.1302 0.0921 ( 1375 PWs) bands (ev): -7.0023 -7.0023 -0.5999 -0.5635 -0.5635 -0.5590 -0.3483 -0.3483 0.0083 0.0083 0.0266 0.0785 3.2829 3.2829 5.3524 5.3524 5.3814 5.3993 9.1877 9.1877 12.4534 12.4534 12.6654 12.6654 12.7503 12.7524 k = 0.2353 0.1358 0.0961 ( 1375 PWs) bands (ev): -6.9751 -6.9751 -0.5978 -0.5567 -0.5567 -0.5565 -0.3438 -0.3438 0.0073 0.0073 0.0286 0.0811 3.1496 3.1496 5.3260 5.3260 5.3547 5.3728 9.2041 9.2041 12.5343 12.5343 12.6886 12.6886 12.7703 12.7725 k = 0.2451 0.1415 0.1001 ( 1375 PWs) bands (ev): -6.9474 -6.9474 -0.5958 -0.5542 -0.5493 -0.5493 -0.3392 -0.3392 0.0064 0.0064 0.0308 0.0837 3.0175 3.0175 5.2996 5.2996 5.3282 5.3464 9.2157 9.2157 12.6179 12.6179 12.7122 12.7122 12.7873 12.7895 k = 0.2549 0.1472 0.1041 ( 1363 PWs) bands (ev): -6.9193 -6.9193 -0.5935 -0.5518 -0.5410 -0.5410 -0.3343 -0.3343 0.0057 0.0057 0.0333 0.0863 2.8866 2.8866 5.2735 5.2735 5.3020 5.3202 9.2229 9.2229 12.6884 12.6884 12.7512 12.7512 12.8012 12.8033 k = 0.2647 0.1528 0.1081 ( 1363 PWs) bands (ev): -6.8910 -6.8910 -0.5914 -0.5498 -0.5319 -0.5319 -0.3295 -0.3295 0.0052 0.0052 0.0359 0.0889 2.7571 2.7571 5.2476 5.2476 5.2761 5.2942 9.2263 9.2263 12.7189 12.7189 12.8120 12.8141 12.8318 12.8318 k = 0.2745 0.1585 0.1121 ( 1363 PWs) bands (ev): -6.8626 -6.8626 -0.5893 -0.5478 -0.5221 -0.5221 -0.3246 -0.3246 0.0048 0.0048 0.0387 0.0914 2.6291 2.6291 5.2222 5.2222 5.2506 5.2686 9.2265 9.2265 12.7326 12.7326 12.8197 12.8217 12.9298 12.9298 k = 0.2843 0.1641 0.1161 ( 1360 PWs) bands (ev): -6.8341 -6.8341 -0.5871 -0.5461 -0.5113 -0.5113 -0.3195 -0.3195 0.0046 0.0046 0.0416 0.0939 2.5028 2.5028 5.1972 5.1972 5.2256 5.2434 9.2238 9.2238 12.7409 12.7409 12.8245 12.8264 13.0335 13.0335 k = 0.2941 0.1698 0.1201 ( 1360 PWs) bands (ev): -6.8056 -6.8056 -0.5849 -0.5445 -0.4996 -0.4996 -0.3144 -0.3144 0.0046 0.0046 0.0447 0.0963 2.3784 2.3784 5.1728 5.1728 5.2012 5.2187 9.2189 9.2189 12.7456 12.7456 12.8266 12.8284 13.1402 13.1402 k = 0.3039 0.1755 0.1241 ( 1359 PWs) bands (ev): -6.7774 -6.7774 -0.5828 -0.5431 -0.4869 -0.4869 -0.3092 -0.3092 0.0049 0.0049 0.0480 0.0987 2.2560 2.2560 5.1490 5.1490 5.1775 5.1947 9.2120 9.2120 12.7475 12.7475 12.8262 12.8279 13.2486 13.2486 k = 0.3137 0.1811 0.1281 ( 1359 PWs) bands (ev): -6.7494 -6.7494 -0.5807 -0.5418 -0.4733 -0.4733 -0.3039 -0.3039 0.0056 0.0056 0.0514 0.1010 2.1357 2.1357 5.1259 5.1259 5.1544 5.1713 9.2037 9.2037 12.7469 12.7469 12.8236 12.8251 13.3577 13.3577 k = 0.3235 0.1868 0.1321 ( 1362 PWs) bands (ev): -6.7218 -6.7218 -0.5786 -0.5408 -0.4588 -0.4588 -0.2984 -0.2984 0.0065 0.0065 0.0549 0.1032 2.0177 2.0177 5.1035 5.1035 5.1322 5.1486 9.1943 9.1943 12.7443 12.7443 12.8190 12.8204 13.4667 13.4667 k = 0.3333 0.1925 0.1361 ( 1362 PWs) bands (ev): -6.6948 -6.6948 -0.5765 -0.5399 -0.4435 -0.4435 -0.2926 -0.2926 0.0080 0.0080 0.0585 0.1053 1.9020 1.9020 5.0820 5.0820 5.1109 5.1267 9.1840 9.1840 12.7399 12.7399 12.8128 12.8140 13.5747 13.5747 k = 0.3431 0.1981 0.1401 ( 1362 PWs) bands (ev): -6.6684 -6.6684 -0.5744 -0.5392 -0.4274 -0.4274 -0.2864 -0.2864 0.0099 0.0099 0.0621 0.1073 1.7889 1.7889 5.0614 5.0614 5.0905 5.1057 9.1732 9.1732 12.7340 12.7340 12.8052 12.8063 13.6809 13.6809 k = 0.3529 0.2038 0.1441 ( 1359 PWs) bands (ev): -6.6429 -6.6429 -0.5724 -0.5387 -0.4109 -0.4109 -0.2797 -0.2797 0.0124 0.0124 0.0659 0.1091 1.6784 1.6784 5.0418 5.0418 5.0710 5.0857 9.1621 9.1621 12.7270 12.7270 12.7966 12.7975 13.7844 13.7844 k = 0.3627 0.2094 0.1481 ( 1365 PWs) bands (ev): -6.6182 -6.6182 -0.5704 -0.5383 -0.3943 -0.3943 -0.2721 -0.2721 0.0157 0.0157 0.0695 0.1107 1.5706 1.5706 5.0231 5.0231 5.0526 5.0666 9.1510 9.1510 12.7191 12.7191 12.7871 12.7880 13.8845 13.8845 k = 0.3725 0.2151 0.1521 ( 1371 PWs) bands (ev): -6.5945 -6.5945 -0.5684 -0.5381 -0.3780 -0.3780 -0.2634 -0.2634 0.0199 0.0199 0.0732 0.1122 1.4656 1.4656 5.0055 5.0055 5.0353 5.0485 9.1399 9.1399 12.7105 12.7105 12.7772 12.7779 13.9804 13.9804 k = 0.3824 0.2208 0.1561 ( 1371 PWs) bands (ev): -6.5721 -6.5721 -0.5665 -0.5381 -0.3625 -0.3625 -0.2531 -0.2531 0.0253 0.0253 0.0769 0.1136 1.3637 1.3637 4.9891 4.9891 5.0192 5.0316 9.1292 9.1292 12.7016 12.7016 12.7670 12.7676 14.0714 14.0714 k = 0.3922 0.2264 0.1601 ( 1362 PWs) bands (ev): -6.5509 -6.5509 -0.5646 -0.5381 -0.3486 -0.3486 -0.2409 -0.2409 0.0323 0.0323 0.0807 0.1148 1.2649 1.2649 4.9737 4.9737 5.0042 5.0157 9.1188 9.1188 12.6926 12.6926 12.7568 12.7573 14.1568 14.1568 k = 0.4020 0.2321 0.1641 ( 1362 PWs) bands (ev): -6.5311 -6.5311 -0.5628 -0.5384 -0.3366 -0.3366 -0.2268 -0.2268 0.0411 0.0411 0.0843 0.1157 1.1694 1.1694 4.9596 4.9596 4.9904 5.0011 9.1091 9.1091 12.6837 12.6837 12.7468 12.7472 14.2360 14.2360 k = 0.4118 0.2377 0.1681 ( 1374 PWs) bands (ev): -6.5128 -6.5128 -0.5610 -0.5388 -0.3268 -0.3268 -0.2111 -0.2111 0.0524 0.0524 0.0876 0.1163 1.0772 1.0772 4.9467 4.9467 4.9779 4.9876 9.0999 9.0999 12.6751 12.6751 12.7372 12.7375 14.3085 14.3085 k = 0.4216 0.2434 0.1721 ( 1374 PWs) bands (ev): -6.4961 -6.4961 -0.5592 -0.5393 -0.3190 -0.3190 -0.1947 -0.1947 0.0668 0.0668 0.0910 0.1168 0.9886 0.9886 4.9351 4.9351 4.9667 4.9754 9.0915 9.0915 12.6669 12.6669 12.7281 12.7284 14.3739 14.3739 k = 0.4314 0.2491 0.1761 ( 1374 PWs) bands (ev): -6.4811 -6.4811 -0.5575 -0.5399 -0.3128 -0.3128 -0.1785 -0.1785 0.0849 0.0849 0.0943 0.1170 0.9037 0.9037 4.9247 4.9247 4.9568 4.9645 9.0840 9.0840 12.6593 12.6593 12.7198 12.7200 14.4319 14.4319 k = 0.4412 0.2547 0.1801 ( 1383 PWs) bands (ev): -6.4680 -6.4680 -0.5559 -0.5407 -0.3081 -0.3081 -0.1635 -0.1635 0.0973 0.1072 0.1072 0.1170 0.8227 0.8227 4.9157 4.9157 4.9483 4.9550 9.0773 9.0773 12.6525 12.6525 12.7123 12.7125 14.4822 14.4822 k = 0.4510 0.2604 0.1841 ( 1377 PWs) bands (ev): -6.4567 -6.4567 -0.5543 -0.5415 -0.3043 -0.3043 -0.1504 -0.1504 0.1003 0.1168 0.1341 0.1341 0.7462 0.7462 4.9080 4.9080 4.9411 4.9467 9.0716 9.0716 12.6465 12.6465 12.7058 12.7059 14.5248 14.5248 k = 0.4608 0.2660 0.1881 ( 1371 PWs) bands (ev): -6.4473 -6.4473 -0.5527 -0.5424 -0.3015 -0.3015 -0.1396 -0.1396 0.1031 0.1163 0.1650 0.1650 0.6748 0.6748 4.9017 4.9017 4.9353 4.9398 9.0668 9.0668 12.6415 12.6415 12.7003 12.7004 14.5597 14.5597 k = 0.4706 0.2717 0.1921 ( 1371 PWs) bands (ev): -6.4400 -6.4400 -0.5512 -0.5434 -0.2994 -0.2994 -0.1314 -0.1314 0.1056 0.1156 0.1988 0.1988 0.6096 0.6096 4.8968 4.8968 4.9309 4.9343 9.0631 9.0631 12.6376 12.6376 12.6960 12.6960 14.5867 14.5867 k = 0.4804 0.2774 0.1961 ( 1371 PWs) bands (ev): -6.4347 -6.4347 -0.5497 -0.5445 -0.2980 -0.2980 -0.1257 -0.1257 0.1078 0.1145 0.2330 0.2330 0.5532 0.5532 4.8933 4.8933 4.9279 4.9302 9.0604 9.0604 12.6347 12.6347 12.6928 12.6929 14.6059 14.6059 k = 0.4902 0.2830 0.2001 ( 1380 PWs) bands (ev): -6.4315 -6.4315 -0.5484 -0.5458 -0.2972 -0.2972 -0.1225 -0.1225 0.1098 0.1131 0.2616 0.2616 0.5113 0.5113 4.8912 4.8912 4.9264 4.9275 9.0588 9.0588 12.6329 12.6329 12.6909 12.6910 14.6175 14.6175 k = 0.5000 0.2887 0.2041 ( 1380 PWs) bands (ev): -6.4305 -6.4305 -0.5470 -0.5470 -0.2969 -0.2969 -0.1214 -0.1214 0.1116 0.1116 0.2737 0.2737 0.4948 0.4948 4.8904 4.8904 4.9262 4.9262 9.0582 9.0582 12.6324 12.6324 12.6903 12.6903 14.6213 14.6213 k = 0.5000 0.2887 0.2041 ( 1380 PWs) bands (ev): -6.4305 -6.4305 -0.5470 -0.5470 -0.2969 -0.2969 -0.1214 -0.1214 0.1116 0.1116 0.2737 0.2737 0.4948 0.4948 4.8904 4.8904 4.9262 4.9262 9.0582 9.0582 12.6324 12.6324 12.6903 12.6903 14.6213 14.6213 k = 0.5035 0.2787 0.2098 ( 1380 PWs) bands (ev): -6.4301 -6.4300 -0.5469 -0.5469 -0.2988 -0.2949 -0.1232 -0.1198 0.1113 0.1113 0.2692 0.2786 0.4952 0.4967 4.8864 4.8869 4.9226 4.9227 9.0645 9.0646 12.6295 12.6323 12.6893 12.6895 14.6217 14.6249 k = 0.5069 0.2686 0.2155 ( 1371 PWs) bands (ev): -6.4289 -6.4287 -0.5465 -0.5465 -0.3004 -0.2927 -0.1252 -0.1183 0.1103 0.1105 0.2654 0.2838 0.4981 0.5008 4.8731 4.8746 4.9133 4.9140 9.0833 9.0836 12.6200 12.6260 12.6902 12.6910 14.6258 14.6320 k = 0.5104 0.2586 0.2211 ( 1371 PWs) bands (ev): -6.4269 -6.4265 -0.5459 -0.5458 -0.3020 -0.2904 -0.1274 -0.1172 0.1086 0.1092 0.2624 0.2891 0.5034 0.5071 4.8477 4.8505 4.9016 4.9033 9.1142 9.1146 12.5984 12.6071 12.6998 12.7010 14.6328 14.6418 k = 0.5139 0.2486 0.2268 ( 1367 PWs) bands (ev): -6.4241 -6.4235 -0.5452 -0.5449 -0.3035 -0.2879 -0.1298 -0.1163 0.1062 0.1077 0.2601 0.2941 0.5113 0.5154 4.8099 4.8139 4.8891 4.8916 9.1565 9.1569 12.5649 12.5755 12.7194 12.7204 14.6414 14.6529 k = 0.5174 0.2386 0.2325 ( 1367 PWs) bands (ev): -6.4205 -6.4198 -0.5442 -0.5438 -0.3048 -0.2853 -0.1324 -0.1156 0.1032 0.1059 0.2585 0.2989 0.5218 0.5257 4.7611 4.7661 4.8751 4.8784 9.2093 9.2096 12.5222 12.5343 12.7474 12.7480 14.6502 14.6640 k = 0.5208 0.2285 0.2381 ( 1367 PWs) bands (ev): -6.4160 -6.4152 -0.5431 -0.5423 -0.3061 -0.2825 -0.1352 -0.1152 0.0998 0.1041 0.2576 0.3032 0.5348 0.5380 4.7027 4.7085 4.8593 4.8632 9.2712 9.2715 12.4727 12.4861 12.7826 12.7829 14.6576 14.6733 k = 0.5243 0.2185 0.2438 ( 1365 PWs) bands (ev): -6.4108 -6.4099 -0.5419 -0.5406 -0.3072 -0.2796 -0.1380 -0.1149 0.0960 0.1023 0.2572 0.3071 0.5502 0.5522 4.6360 4.6426 4.8413 4.8459 9.3412 9.3413 12.4185 12.4329 12.8244 12.8245 14.6622 14.6796 k = 0.5278 0.2085 0.2495 ( 1365 PWs) bands (ev): -6.4049 -6.4038 -0.5406 -0.5387 -0.3083 -0.2765 -0.1410 -0.1148 0.0920 0.1005 0.2573 0.3105 0.5678 0.5681 4.5620 4.5694 4.8213 4.8264 9.4176 9.4178 12.3614 12.3767 12.8724 12.8726 14.6627 14.6814 k = 0.5312 0.1985 0.2552 ( 1367 PWs) bands (ev): -6.3982 -6.3970 -0.5392 -0.5365 -0.3092 -0.2732 -0.1440 -0.1148 0.0879 0.0989 0.2578 0.3136 0.5859 0.5876 4.4819 4.4899 4.7991 4.8048 9.4990 9.4995 12.3032 12.3191 12.9264 12.9268 14.6582 14.6781 k = 0.5347 0.1884 0.2608 ( 1363 PWs) bands (ev): -6.3909 -6.3895 -0.5377 -0.5340 -0.3101 -0.2698 -0.1470 -0.1149 0.0840 0.0975 0.2585 0.3163 0.6053 0.6093 4.3967 4.4053 4.7751 4.7813 9.5837 9.5847 12.2455 12.2619 12.9863 12.9869 14.6481 14.6691 k = 0.5382 0.1784 0.2665 ( 1365 PWs) bands (ev): -6.3829 -6.3814 -0.5362 -0.5313 -0.3108 -0.2662 -0.1502 -0.1151 0.0801 0.0963 0.2594 0.3188 0.6263 0.6328 4.3072 4.3163 4.7492 4.7559 9.6703 9.6718 12.1897 12.2066 13.0519 13.0526 14.6322 14.6543 k = 0.5417 0.1684 0.2722 ( 1369 PWs) bands (ev): -6.3743 -6.3727 -0.5348 -0.5284 -0.3115 -0.2624 -0.1534 -0.1152 0.0763 0.0954 0.2604 0.3210 0.6487 0.6580 4.2144 4.2240 4.7216 4.7288 9.7568 9.7589 12.1375 12.1549 13.1228 13.1236 14.6107 14.6337 k = 0.5451 0.1584 0.2778 ( 1367 PWs) bands (ev): -6.3651 -6.3634 -0.5333 -0.5253 -0.3120 -0.2584 -0.1565 -0.1154 0.0729 0.0947 0.2616 0.3232 0.6726 0.6845 4.1190 4.1290 4.6924 4.7001 9.8416 9.8443 12.0905 12.1082 13.1989 13.1998 14.5840 14.6080 k = 0.5486 0.1483 0.2835 ( 1367 PWs) bands (ev): -6.3554 -6.3536 -0.5319 -0.5219 -0.3125 -0.2543 -0.1597 -0.1154 0.0696 0.0943 0.2629 0.3253 0.6977 0.7124 4.0219 4.0322 4.6619 4.6701 9.9224 9.9259 12.0500 12.0681 13.2800 13.2809 14.5528 14.5778 k = 0.5521 0.1383 0.2892 ( 1369 PWs) bands (ev): -6.3453 -6.3434 -0.5306 -0.5184 -0.3128 -0.2501 -0.1629 -0.1154 0.0667 0.0942 0.2643 0.3275 0.7240 0.7413 3.9236 3.9342 4.6302 4.6388 9.9975 10.0017 12.0176 12.0361 13.3656 13.3666 14.5179 14.5441 k = 0.5556 0.1283 0.2948 ( 1371 PWs) bands (ev): -6.3347 -6.3327 -0.5295 -0.5148 -0.3131 -0.2457 -0.1661 -0.1152 0.0641 0.0944 0.2659 0.3298 0.7513 0.7712 3.8248 3.8357 4.5975 4.6065 10.0648 10.0697 11.9944 12.0134 13.4557 13.4566 14.4806 14.5081 k = 0.5590 0.1183 0.3005 ( 1370 PWs) bands (ev): -6.3238 -6.3217 -0.5284 -0.5109 -0.3132 -0.2411 -0.1693 -0.1148 0.0617 0.0949 0.2676 0.3322 0.7794 0.8019 3.7262 3.7373 4.5639 4.5733 10.1225 10.1282 11.9814 12.0010 13.5498 13.5506 14.4421 14.4709 k = 0.5625 0.1083 0.3062 ( 1370 PWs) bands (ev): -6.3125 -6.3103 -0.5276 -0.5070 -0.3132 -0.2364 -0.1724 -0.1143 0.0596 0.0957 0.2695 0.3348 0.8082 0.8331 3.6284 3.6396 4.5297 4.5394 10.1693 10.1757 11.9789 11.9993 13.6476 13.6483 14.4039 14.4342 k = 0.5660 0.0982 0.3119 ( 1370 PWs) bands (ev): -6.3011 -6.2988 -0.5269 -0.5031 -0.3131 -0.2316 -0.1756 -0.1136 0.0578 0.0967 0.2716 0.3376 0.8374 0.8648 3.5319 3.5432 4.4948 4.5049 10.2043 10.2114 11.9864 12.0079 13.7489 13.7494 14.3678 14.3996 k = 0.5694 0.0882 0.3175 ( 1368 PWs) bands (ev): -6.2894 -6.2871 -0.5264 -0.4990 -0.3129 -0.2267 -0.1788 -0.1127 0.0562 0.0980 0.2740 0.3408 0.8669 0.8966 3.4373 3.4486 4.4597 4.4700 10.2275 10.2350 12.0027 12.0254 13.8532 13.8533 14.3356 14.3690 k = 0.5729 0.0782 0.3232 ( 1364 PWs) bands (ev): -6.2777 -6.2753 -0.5261 -0.4950 -0.3125 -0.2217 -0.1819 -0.1116 0.0549 0.0994 0.2767 0.3442 0.8964 0.9283 3.3453 3.3565 4.4243 4.4349 10.2394 10.2473 12.0255 12.0495 13.9597 13.9602 14.3095 14.3442 k = 0.5764 0.0682 0.3289 ( 1364 PWs) bands (ev): -6.2660 -6.2635 -0.5261 -0.4910 -0.3120 -0.2166 -0.1851 -0.1104 0.0537 0.1011 0.2797 0.3480 0.9256 0.9597 3.2563 3.2673 4.3889 4.3997 10.2411 10.2492 12.0519 12.0772 14.0676 14.0693 14.2922 14.3276 k = 0.5799 0.0581 0.3345 ( 1364 PWs) bands (ev): -6.2543 -6.2517 -0.5264 -0.4871 -0.3114 -0.2115 -0.1883 -0.1091 0.0527 0.1029 0.2832 0.3522 0.9542 0.9903 3.1710 3.1819 4.3536 4.3646 10.2340 10.2423 12.0784 12.1051 14.1746 14.1798 14.2877 14.3214 k = 0.5833 0.0481 0.3402 ( 1364 PWs) bands (ev): -6.2427 -6.2401 -0.5268 -0.4833 -0.3107 -0.2065 -0.1915 -0.1076 0.0517 0.1048 0.2870 0.3568 0.9819 1.0199 3.0900 3.1007 4.3186 4.3298 10.2197 10.2280 12.1018 12.1296 14.2606 14.2886 14.3180 14.3303 k = 0.5868 0.0381 0.3459 ( 1360 PWs) bands (ev): -6.2314 -6.2287 -0.5275 -0.4796 -0.3098 -0.2014 -0.1947 -0.1060 0.0508 0.1068 0.2913 0.3618 1.0084 1.0482 3.0140 3.0244 4.2840 4.2953 10.1998 10.2080 12.1189 12.1475 14.2951 14.3411 14.4096 14.4145 k = 0.5903 0.0281 0.3515 ( 1358 PWs) bands (ev): -6.2203 -6.2176 -0.5283 -0.4761 -0.3088 -0.1978 -0.1964 -0.1043 0.0498 0.1088 0.2961 0.3671 1.0331 1.0746 2.9437 2.9538 4.2499 4.2613 10.1755 10.1836 12.1273 12.1562 14.3312 14.3758 14.5215 14.5248 k = 0.5938 0.0180 0.3572 ( 1354 PWs) bands (ev): -6.2097 -6.2069 -0.5295 -0.4729 -0.3077 -0.2010 -0.1916 -0.1024 0.0487 0.1108 0.3013 0.3728 1.0559 1.0988 2.8797 2.8896 4.2165 4.2280 10.1483 10.1562 12.1253 12.1540 14.3807 14.4239 14.6339 14.6363 k = 0.5972 0.0080 0.3629 ( 1355 PWs) bands (ev): -6.1995 -6.1967 -0.5308 -0.4700 -0.3067 -0.2041 -0.1871 -0.1005 0.0475 0.1128 0.3068 0.3788 1.0762 1.1203 2.8228 2.8324 4.1839 4.1955 10.1190 10.1266 12.1123 12.1402 14.4442 14.4855 14.7453 14.7470 k = 0.6007-0.0020 0.3686 ( 1357 PWs) bands (ev): -6.1898 -6.1870 -0.5323 -0.4673 -0.3056 -0.2072 -0.1828 -0.0984 0.0460 0.1147 0.3126 0.3849 1.0938 1.1389 2.7735 2.7829 4.1523 4.1639 10.0885 10.0959 12.0883 12.1151 14.5202 14.5590 14.8547 14.8559 k = 0.6042-0.0120 0.3742 ( 1356 PWs) bands (ev): -6.1808 -6.1780 -0.5340 -0.4650 -0.3046 -0.2101 -0.1789 -0.0962 0.0443 0.1164 0.3186 0.3910 1.1085 1.1542 2.7325 2.7418 4.1218 4.1333 10.0576 10.0646 12.0541 12.0794 14.6062 14.6419 14.9612 14.9619 k = 0.6076-0.0221 0.3799 ( 1357 PWs) bands (ev): -6.1725 -6.1697 -0.5358 -0.4631 -0.3038 -0.2129 -0.1755 -0.0939 0.0422 0.1181 0.3245 0.3970 1.1202 1.1662 2.7002 2.7094 4.0924 4.1038 10.0268 10.0335 12.0107 12.0343 14.6989 14.7310 15.0639 15.0641 k = 0.6111-0.0321 0.3856 ( 1355 PWs) bands (ev): -6.1651 -6.1622 -0.5378 -0.4615 -0.3032 -0.2154 -0.1726 -0.0913 0.0397 0.1196 0.3301 0.4026 1.1291 1.1749 2.6768 2.6862 4.0643 4.0757 9.9966 10.0029 11.9594 11.9813 14.7943 14.8224 15.1615 15.1618 k = 0.6146-0.0421 0.3912 ( 1355 PWs) bands (ev): -6.1585 -6.1556 -0.5400 -0.4603 -0.3029 -0.2177 -0.1702 -0.0885 0.0368 0.1209 0.3351 0.4075 1.1356 1.1808 2.6624 2.6722 4.0376 4.0488 9.9673 9.9732 11.9016 11.9217 14.8877 14.9115 15.2533 15.2540 k = 0.6181-0.0521 0.3969 ( 1353 PWs) bands (ev): -6.1528 -6.1500 -0.5422 -0.4596 -0.3031 -0.2196 -0.1685 -0.0856 0.0335 0.1221 0.3392 0.4114 1.1402 1.1843 2.6569 2.6672 4.0124 4.0235 9.9393 9.9448 11.8385 11.8568 14.9737 14.9932 15.3386 15.3397 k = 0.6215-0.0621 0.4026 ( 1353 PWs) bands (ev): -6.1482 -6.1455 -0.5445 -0.4593 -0.3037 -0.2211 -0.1674 -0.0825 0.0296 0.1230 0.3421 0.4139 1.1439 1.1864 2.6600 2.6709 3.9888 3.9997 9.9127 9.9178 11.7712 11.7879 15.0467 15.0624 15.4168 15.4180 k = 0.6250-0.0722 0.4082 ( 1360 PWs) bands (ev): -6.1448 -6.1420 -0.5470 -0.4595 -0.3050 -0.2223 -0.1671 -0.0794 0.0251 0.1237 0.3434 0.4146 1.1474 1.1881 2.6711 2.6827 3.9668 3.9775 9.8879 9.8924 11.7008 11.7158 15.1020 15.1151 15.4872 15.4885 k = 0.6250-0.0722 0.4082 ( 1360 PWs) bands (ev): -6.1448 -6.1420 -0.5470 -0.4595 -0.3050 -0.2223 -0.1671 -0.0794 0.0251 0.1237 0.3434 0.4146 1.1474 1.1881 2.6711 2.6827 3.9668 3.9775 9.8879 9.8924 11.7008 11.7158 15.1020 15.1151 15.4872 15.4885 k = 0.6190-0.0687 0.4180 ( 1356 PWs) bands (ev): -6.1446 -6.1419 -0.5468 -0.4590 -0.3051 -0.2231 -0.1659 -0.0796 0.0251 0.1235 0.3435 0.4148 1.1477 1.1883 2.6719 2.6837 3.9627 3.9736 9.8948 9.8995 11.7010 11.7161 15.0876 15.1009 15.4679 15.4852 k = 0.6131-0.0653 0.4277 ( 1356 PWs) bands (ev): -6.1442 -6.1415 -0.5463 -0.4579 -0.3054 -0.2254 -0.1626 -0.0802 0.0249 0.1230 0.3437 0.4155 1.1484 1.1890 2.6745 2.6865 3.9503 3.9617 9.9155 9.9205 11.7018 11.7170 15.0462 15.0597 15.4293 15.4596 k = 0.6071-0.0619 0.4374 ( 1360 PWs) bands (ev): -6.1436 -6.1408 -0.5455 -0.4560 -0.3060 -0.2288 -0.1578 -0.0813 0.0246 0.1221 0.3440 0.4165 1.1496 1.1900 2.6789 2.6911 3.9299 3.9423 9.9498 9.9552 11.7030 11.7185 14.9820 14.9953 15.3767 15.4141 k = 0.6012-0.0584 0.4471 ( 1360 PWs) bands (ev): -6.1426 -6.1399 -0.5443 -0.4534 -0.3068 -0.2327 -0.1518 -0.0827 0.0241 0.1208 0.3445 0.4180 1.1512 1.1915 2.6850 2.6976 3.9021 3.9155 9.9972 10.0030 11.7047 11.7205 14.8999 14.9133 15.3132 15.3532 k = 0.5952-0.0550 0.4568 ( 1368 PWs) bands (ev): -6.1415 -6.1387 -0.5429 -0.4501 -0.3080 -0.2368 -0.1450 -0.0847 0.0235 0.1192 0.3451 0.4199 1.1533 1.1932 2.6928 2.7059 3.8675 3.8821 10.0571 10.0633 11.7068 11.7230 14.8045 14.8194 15.2406 15.2805 k = 0.5893-0.0515 0.4666 ( 1368 PWs) bands (ev): -6.1401 -6.1373 -0.5412 -0.4461 -0.3093 -0.2407 -0.1375 -0.0869 0.0228 0.1174 0.3460 0.4221 1.1557 1.1952 2.7023 2.7160 3.8267 3.8425 10.1286 10.1351 11.7092 11.7260 14.7002 14.7176 15.1603 15.1990 k = 0.5833-0.0481 0.4763 ( 1376 PWs) bands (ev): -6.1385 -6.1357 -0.5393 -0.4415 -0.3110 -0.2445 -0.1298 -0.0896 0.0220 0.1153 0.3469 0.4247 1.1584 1.1974 2.7136 2.7278 3.7806 3.7975 10.2108 10.2176 11.7119 11.7292 14.5906 14.6112 15.0736 15.1108 k = 0.5774-0.0447 0.4860 ( 1367 PWs) bands (ev): -6.1368 -6.1339 -0.5372 -0.4364 -0.3128 -0.2477 -0.1216 -0.0924 0.0211 0.1131 0.3482 0.4277 1.1613 1.1998 2.7266 2.7415 3.7300 3.7480 10.3027 10.3095 11.7147 11.7327 14.4783 14.5025 14.9820 15.0179 k = 0.5714-0.0412 0.4957 ( 1369 PWs) bands (ev): -6.1349 -6.1319 -0.5350 -0.4309 -0.3150 -0.2505 -0.1133 -0.0956 0.0200 0.1107 0.3496 0.4310 1.1644 1.2022 2.7413 2.7569 3.6757 3.6947 10.4031 10.4096 11.7175 11.7363 14.3655 14.3933 14.8868 14.9216 k = 0.5655-0.0378 0.5055 ( 1369 PWs) bands (ev): -6.1328 -6.1299 -0.5327 -0.4250 -0.3173 -0.2528 -0.1055 -0.0986 0.0187 0.1081 0.3512 0.4346 1.1675 1.2045 2.7577 2.7740 3.6187 3.6386 10.5105 10.5166 11.7201 11.7399 14.2540 14.2853 14.7893 14.8235 k = 0.5595-0.0344 0.5152 ( 1365 PWs) bands (ev): -6.1307 -6.1278 -0.5303 -0.4189 -0.3197 -0.2546 -0.1041 -0.0952 0.0174 0.1055 0.3530 0.4384 1.1706 1.2067 2.7757 2.7927 3.5599 3.5805 10.6235 10.6289 11.7226 11.7434 14.1452 14.1802 14.6907 14.7245 k = 0.5536-0.0309 0.5249 ( 1365 PWs) bands (ev): -6.1286 -6.1256 -0.5280 -0.4127 -0.3221 -0.2559 -0.1077 -0.0872 0.0160 0.1028 0.3549 0.4424 1.1736 1.2087 2.7954 2.8131 3.5001 3.5213 10.7402 10.7447 11.7247 11.7466 14.0406 14.0793 14.5922 14.6259 k = 0.5476-0.0275 0.5346 ( 1366 PWs) bands (ev): -6.1265 -6.1234 -0.5258 -0.4067 -0.3245 -0.2567 -0.1117 -0.0790 0.0144 0.1001 0.3570 0.4465 1.1764 1.2104 2.8167 2.8351 3.4402 3.4618 10.8585 10.8620 11.7264 11.7496 13.9419 13.9844 14.4949 14.5287 k = 0.5417-0.0241 0.5443 ( 1364 PWs) bands (ev): -6.1244 -6.1213 -0.5237 -0.4009 -0.3266 -0.2571 -0.1158 -0.0710 0.0128 0.0975 0.3592 0.4507 1.1789 1.2117 2.8395 2.8586 3.3810 3.4029 10.9758 10.9783 11.7278 11.7524 13.8506 13.8972 14.3999 14.4338 k = 0.5357-0.0206 0.5541 ( 1362 PWs) bands (ev): -6.1224 -6.1193 -0.5217 -0.3956 -0.3283 -0.2571 -0.1198 -0.0634 0.0111 0.0951 0.3615 0.4547 1.1811 1.2126 2.8638 2.8837 3.3233 3.3454 11.0889 11.0908 11.7288 11.7551 13.7688 13.8196 14.3084 14.3424 k = 0.5298-0.0172 0.5638 ( 1366 PWs) bands (ev): -6.1206 -6.1175 -0.5200 -0.3911 -0.3296 -0.2569 -0.1237 -0.0564 0.0094 0.0928 0.3638 0.4586 1.1828 1.2130 2.8895 2.9101 3.2678 3.2899 11.1935 11.1961 11.7300 11.7581 13.6987 13.7540 14.2217 14.2555 k = 0.5238-0.0137 0.5735 ( 1366 PWs) bands (ev): -6.1190 -6.1158 -0.5186 -0.3875 -0.3303 -0.2564 -0.1272 -0.0502 0.0079 0.0909 0.3659 0.4622 1.1841 1.2130 2.9165 2.9379 3.2153 3.2373 11.2858 11.2893 11.7319 11.7620 13.6425 13.7024 14.1415 14.1747 k = 0.5179-0.0103 0.5832 ( 1366 PWs) bands (ev): -6.1176 -6.1144 -0.5174 -0.3848 -0.3306 -0.2558 -0.1302 -0.0451 0.0067 0.0892 0.3679 0.4653 1.1850 1.2127 2.9446 2.9670 3.1666 3.1883 11.3611 11.3651 11.7356 11.7677 13.6023 13.6669 14.0701 14.1018 k = 0.5119-0.0069 0.5929 ( 1366 PWs) bands (ev): -6.1166 -6.1134 -0.5165 -0.3831 -0.3304 -0.2553 -0.1325 -0.0413 0.0058 0.0880 0.3695 0.4678 1.1854 1.2121 2.9734 2.9969 3.1226 3.1435 11.4154 11.4189 11.7413 11.7752 13.5789 13.6478 14.0109 14.0401 k = 0.5060-0.0034 0.6027 ( 1364 PWs) bands (ev): -6.1159 -6.1127 -0.5160 -0.3822 -0.3301 -0.2549 -0.1340 -0.0389 0.0054 0.0872 0.3706 0.4694 1.1855 1.2116 3.0013 3.0267 3.0853 3.1047 11.4469 11.4491 11.7476 11.7826 13.5703 13.6424 13.9697 13.9950 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -6.1156 -6.1124 -0.5157 -0.3818 -0.3298 -0.2546 -0.1344 -0.0381 0.0054 0.0870 0.3711 0.4701 1.1855 1.2114 3.0175 3.0463 3.0659 3.0820 11.4568 11.4580 11.7508 11.7861 13.5696 13.6430 13.9541 13.9768 k = 0.5000-0.0000 0.6124 ( 1348 PWs) bands (ev): -6.1156 -6.1124 -0.5157 -0.3818 -0.3298 -0.2546 -0.1344 -0.0381 0.0054 0.0870 0.3711 0.4701 1.1855 1.2114 3.0175 3.0463 3.0659 3.0820 11.4568 11.4580 11.7508 11.7861 13.5696 13.6430 13.9541 13.9768 k = 0.5000 0.0069 0.6027 ( 1356 PWs) bands (ev): -6.1161 -6.1129 -0.5157 -0.3827 -0.3294 -0.2547 -0.1343 -0.0394 0.0064 0.0869 0.3705 0.4693 1.1854 1.2119 2.9906 3.0154 3.0964 3.1168 11.4524 11.4554 11.7529 11.7879 13.5515 13.6231 13.9759 14.0044 k = 0.5000 0.0137 0.5929 ( 1364 PWs) bands (ev): -6.1176 -6.1144 -0.5157 -0.3850 -0.3280 -0.2549 -0.1339 -0.0429 0.0091 0.0867 0.3688 0.4670 1.1852 1.2131 2.9524 2.9756 3.1459 3.1678 11.4409 11.4464 11.7587 11.7928 13.5075 13.5758 14.0346 14.0707 k = 0.5000 0.0206 0.5832 ( 1364 PWs) bands (ev): -6.1199 -6.1168 -0.5156 -0.3885 -0.3260 -0.2551 -0.1332 -0.0478 0.0131 0.0864 0.3660 0.4634 1.1847 1.2148 2.9173 2.9395 3.2000 3.2226 11.4240 11.4319 11.7666 11.7994 13.4541 13.5192 14.1157 14.1566 k = 0.5000 0.0275 0.5735 ( 1366 PWs) bands (ev): -6.1232 -6.1201 -0.5155 -0.3929 -0.3235 -0.2554 -0.1322 -0.0538 0.0175 0.0860 0.3623 0.4586 1.1839 1.2165 2.8871 2.9085 3.2570 3.2800 11.4030 11.4131 11.7746 11.8059 13.4008 13.4632 14.2093 14.2531 k = 0.5000 0.0344 0.5638 ( 1366 PWs) bands (ev): -6.1275 -6.1243 -0.5154 -0.3981 -0.3209 -0.2557 -0.1311 -0.0603 0.0222 0.0856 0.3578 0.4527 1.1823 1.2175 2.8627 2.8833 3.3162 3.3395 11.3791 11.3912 11.7807 11.8106 13.3526 13.4124 14.3105 14.3558 k = 0.5000 0.0412 0.5541 ( 1364 PWs) bands (ev): -6.1325 -6.1294 -0.5152 -0.4037 -0.3183 -0.2558 -0.1298 -0.0672 0.0268 0.0851 0.3527 0.4458 1.1797 1.2174 2.8447 2.8645 3.3772 3.4007 11.3532 11.3671 11.7835 11.8121 13.3123 13.3696 14.4165 14.4627 k = 0.5000 0.0481 0.5443 ( 1364 PWs) bands (ev): -6.1385 -6.1353 -0.5150 -0.4098 -0.3159 -0.2559 -0.1284 -0.0744 0.0312 0.0847 0.3470 0.4384 1.1755 1.2155 2.8337 2.8526 3.4396 3.4632 11.3257 11.3413 11.7817 11.8092 13.2817 13.3363 14.5256 14.5721 k = 0.5000 0.0550 0.5346 ( 1368 PWs) bands (ev): -6.1452 -6.1421 -0.5149 -0.4161 -0.3138 -0.2559 -0.1269 -0.0816 0.0352 0.0842 0.3410 0.4304 1.1695 1.2114 2.8301 2.8480 3.5030 3.5266 11.2969 11.3139 11.7748 11.8016 13.2615 13.3134 14.6362 14.6827 k = 0.5000 0.0619 0.5249 ( 1366 PWs) bands (ev): -6.1527 -6.1496 -0.5148 -0.4225 -0.3119 -0.2556 -0.1255 -0.0889 0.0389 0.0839 0.3348 0.4222 1.1613 1.2045 2.8343 2.8511 3.5672 3.5908 11.2666 11.2850 11.7628 11.7893 13.2522 13.3012 14.7468 14.7928 k = 0.5000 0.0687 0.5152 ( 1370 PWs) bands (ev): -6.1608 -6.1578 -0.5147 -0.4291 -0.3105 -0.2551 -0.1242 -0.0960 0.0420 0.0837 0.3286 0.4139 1.1506 1.1948 2.8464 2.8621 3.6319 3.6554 11.2346 11.2540 11.7464 11.7731 13.2533 13.2995 14.8554 14.9005 k = 0.5000 0.0756 0.5055 ( 1368 PWs) bands (ev): -6.1697 -6.1667 -0.5147 -0.4356 -0.3094 -0.2543 -0.1232 -0.1029 0.0447 0.0838 0.3224 0.4057 1.1373 1.1820 2.8664 2.8810 3.6967 3.7202 11.2002 11.2203 11.7270 11.7541 13.2641 13.3076 14.9591 15.0029 k = 0.5000 0.0825 0.4957 ( 1370 PWs) bands (ev): -6.1791 -6.1761 -0.5147 -0.4421 -0.3087 -0.2532 -0.1229 -0.1091 0.0469 0.0839 0.3164 0.3977 1.1213 1.1660 2.8942 2.9077 3.7616 3.7848 11.1626 11.1830 11.7064 11.7339 13.2833 13.3245 15.0536 15.0955 k = 0.5000 0.0894 0.4860 ( 1372 PWs) bands (ev): -6.1890 -6.1861 -0.5148 -0.4486 -0.3084 -0.2517 -0.1244 -0.1136 0.0486 0.0843 0.3105 0.3899 1.1028 1.1471 2.9296 2.9420 3.8262 3.8492 11.1211 11.1413 11.6867 11.7144 13.3095 13.3488 15.1322 15.1717 k = 0.5000 0.0962 0.4763 ( 1372 PWs) bands (ev): -6.1995 -6.1966 -0.5150 -0.4550 -0.3084 -0.2501 -0.1284 -0.1153 0.0499 0.0848 0.3050 0.3826 1.0818 1.1254 2.9723 2.9837 3.8903 3.9129 11.0748 11.0943 11.6697 11.6972 13.3412 13.3789 15.1853 15.2217 k = 0.5000 0.1031 0.4666 ( 1368 PWs) bands (ev): -6.2103 -6.2074 -0.5152 -0.4612 -0.3086 -0.2484 -0.1339 -0.1155 0.0510 0.0855 0.2998 0.3757 1.0587 1.1013 3.0217 3.0324 3.9537 3.9760 11.0232 11.0415 11.6570 11.6840 13.3766 13.4132 15.2021 15.2353 k = 0.5000 0.1100 0.4568 ( 1368 PWs) bands (ev): -6.2214 -6.2186 -0.5157 -0.4672 -0.3090 -0.2466 -0.1396 -0.1153 0.0518 0.0861 0.2950 0.3693 1.0337 1.0750 3.0775 3.0875 4.0162 4.0380 10.9659 10.9825 11.6498 11.6758 13.4140 13.4498 15.1768 15.2080 k = 0.5000 0.1168 0.4471 ( 1366 PWs) bands (ev): -6.2328 -6.2301 -0.5162 -0.4731 -0.3095 -0.2449 -0.1451 -0.1151 0.0525 0.0868 0.2906 0.3634 1.0072 1.0470 3.1390 3.1487 4.0776 4.0990 10.9029 10.9177 11.6486 11.6734 13.4513 13.4868 15.1143 15.1463 k = 0.5000 0.1237 0.4374 ( 1370 PWs) bands (ev): -6.2444 -6.2418 -0.5169 -0.4788 -0.3101 -0.2434 -0.1502 -0.1149 0.0533 0.0874 0.2865 0.3580 0.9795 1.0175 3.2058 3.2154 4.1377 4.1585 10.8344 10.8474 11.6536 11.6771 13.4864 13.5218 15.0276 15.0626 k = 0.5000 0.1306 0.4277 ( 1370 PWs) bands (ev): -6.2562 -6.2536 -0.5177 -0.4843 -0.3107 -0.2422 -0.1546 -0.1149 0.0541 0.0879 0.2829 0.3531 0.9508 0.9870 3.2774 3.2870 4.1963 4.2166 10.7608 10.7720 11.6649 11.6871 13.5168 13.5522 14.9307 14.9695 k = 0.5000 0.1375 0.4180 ( 1374 PWs) bands (ev): -6.2680 -6.2654 -0.5186 -0.4895 -0.3112 -0.2415 -0.1583 -0.1149 0.0550 0.0884 0.2795 0.3487 0.9215 0.9557 3.3534 3.3630 4.2533 4.2730 10.6826 10.6923 11.6823 11.7033 13.5397 13.5749 14.8346 14.8768 k = 0.5000 0.1443 0.4082 ( 1374 PWs) bands (ev): -6.2798 -6.2773 -0.5197 -0.4946 -0.3117 -0.2414 -0.1612 -0.1150 0.0561 0.0888 0.2766 0.3447 0.8919 0.9240 3.4331 3.4429 4.3086 4.3276 10.6004 10.6087 11.7053 11.7253 13.5518 13.5864 14.7476 14.7920 k = 0.5000 0.1512 0.3985 ( 1374 PWs) bands (ev): -6.2915 -6.2891 -0.5209 -0.4994 -0.3121 -0.2419 -0.1631 -0.1152 0.0574 0.0892 0.2739 0.3411 0.8622 0.8921 3.5161 3.5262 4.3619 4.3802 10.5146 10.5218 11.7339 11.7530 13.5503 13.5834 14.6755 14.7208 k = 0.5000 0.1581 0.3888 ( 1366 PWs) bands (ev): -6.3030 -6.3008 -0.5222 -0.5039 -0.3124 -0.2430 -0.1640 -0.1153 0.0589 0.0897 0.2716 0.3379 0.8326 0.8602 3.6020 3.6123 4.4132 4.4308 10.4258 10.4320 11.7676 11.7860 13.5332 13.5635 14.6222 14.6668 k = 0.5000 0.1650 0.3791 ( 1368 PWs) bands (ev): -6.3144 -6.3122 -0.5236 -0.5083 -0.3126 -0.2449 -0.1641 -0.1154 0.0607 0.0900 0.2694 0.3349 0.8035 0.8286 3.6902 3.7007 4.4623 4.4792 10.3345 10.3399 11.8062 11.8241 13.4999 13.5265 14.5887 14.6311 k = 0.5000 0.1718 0.3694 ( 1364 PWs) bands (ev): -6.3255 -6.3234 -0.5252 -0.5124 -0.3126 -0.2472 -0.1634 -0.1155 0.0628 0.0905 0.2676 0.3323 0.7749 0.7975 3.7802 3.7909 4.5092 4.5252 10.2412 10.2459 11.8492 11.8667 13.4523 13.4744 14.5733 14.6125 k = 0.5000 0.1787 0.3596 ( 1362 PWs) bands (ev): -6.3364 -6.3344 -0.5268 -0.5163 -0.3126 -0.2501 -0.1620 -0.1155 0.0651 0.0911 0.2659 0.3298 0.7470 0.7671 3.8715 3.8823 4.5537 4.5689 10.1464 10.1505 11.8964 11.9136 13.3933 13.4110 14.5720 14.6078 k = 0.5000 0.1856 0.3499 ( 1364 PWs) bands (ev): -6.3468 -6.3449 -0.5285 -0.5200 -0.3124 -0.2532 -0.1601 -0.1155 0.0677 0.0917 0.2643 0.3275 0.7201 0.7374 3.9635 3.9743 4.5958 4.6102 10.0507 10.0542 11.9473 11.9643 13.3268 13.3404 14.5807 14.6132 k = 0.5000 0.1925 0.3402 ( 1364 PWs) bands (ev): -6.3568 -6.3550 -0.5302 -0.5234 -0.3122 -0.2566 -0.1578 -0.1154 0.0706 0.0925 0.2629 0.3253 0.6941 0.7088 4.0556 4.0664 4.6354 4.6489 9.9546 9.9576 12.0016 12.0184 13.2563 13.2664 14.5951 14.6248 k = 0.5000 0.1993 0.3305 ( 1366 PWs) bands (ev): -6.3664 -6.3647 -0.5320 -0.5266 -0.3118 -0.2601 -0.1552 -0.1153 0.0738 0.0934 0.2615 0.3231 0.6693 0.6813 4.1472 4.1578 4.6724 4.6850 9.8588 9.8614 12.0586 12.0752 13.1847 13.1919 14.6120 14.6392 k = 0.5000 0.2062 0.3208 ( 1370 PWs) bands (ev): -6.3754 -6.3738 -0.5338 -0.5296 -0.3113 -0.2636 -0.1525 -0.1152 0.0771 0.0944 0.2603 0.3208 0.6458 0.6551 4.2375 4.2479 4.7068 4.7185 9.7641 9.7662 12.1179 12.1343 13.1141 13.1191 14.6286 14.6539 k = 0.5000 0.2131 0.3110 ( 1366 PWs) bands (ev): -6.3838 -6.3824 -0.5355 -0.5323 -0.3107 -0.2670 -0.1496 -0.1150 0.0808 0.0957 0.2593 0.3186 0.6237 0.6303 4.3259 4.3360 4.7387 4.7494 9.6711 9.6728 12.1787 12.1949 13.0464 13.0497 14.6433 14.6667 k = 0.5000 0.2199 0.3013 ( 1364 PWs) bands (ev): -6.3917 -6.3903 -0.5372 -0.5348 -0.3099 -0.2704 -0.1466 -0.1149 0.0846 0.0972 0.2584 0.3161 0.6031 0.6072 4.4115 4.4211 4.7678 4.7776 9.5809 9.5822 12.2403 12.2562 12.9826 12.9846 14.6545 14.6764 k = 0.5000 0.2268 0.2916 ( 1364 PWs) bands (ev): -6.3989 -6.3977 -0.5388 -0.5371 -0.3091 -0.2737 -0.1436 -0.1148 0.0885 0.0987 0.2577 0.3134 0.5840 0.5859 4.4934 4.5025 4.7943 4.8032 9.4944 9.4954 12.3018 12.3173 12.9236 12.9248 14.6616 14.6820 k = 0.5000 0.2337 0.2819 ( 1368 PWs) bands (ev): -6.4054 -6.4043 -0.5404 -0.5392 -0.3082 -0.2769 -0.1407 -0.1148 0.0925 0.1005 0.2573 0.3103 0.5660 0.5671 4.5706 4.5791 4.8182 4.8261 9.4126 9.4132 12.3622 12.3771 12.8700 12.8707 14.6642 14.6832 k = 0.5000 0.2406 0.2722 ( 1370 PWs) bands (ev): -6.4112 -6.4103 -0.5418 -0.5410 -0.3072 -0.2799 -0.1378 -0.1149 0.0963 0.1023 0.2572 0.3068 0.5489 0.5511 4.6422 4.6499 4.8395 4.8464 9.3365 9.3370 12.4203 12.4345 12.8223 12.8229 14.6626 14.6800 k = 0.5000 0.2474 0.2624 ( 1368 PWs) bands (ev): -6.4163 -6.4155 -0.5431 -0.5426 -0.3060 -0.2828 -0.1350 -0.1152 0.1001 0.1042 0.2576 0.3030 0.5339 0.5372 4.7070 4.7139 4.8582 4.8641 9.2674 9.2678 12.4748 12.4880 12.7808 12.7816 14.6575 14.6732 k = 0.5000 0.2543 0.2527 ( 1368 PWs) bands (ev): -6.4207 -6.4200 -0.5442 -0.5439 -0.3048 -0.2855 -0.1323 -0.1157 0.1034 0.1060 0.2585 0.2987 0.5212 0.5252 4.7639 4.7697 4.8745 4.8794 9.2064 9.2068 12.5241 12.5361 12.7460 12.7470 14.6499 14.6636 k = 0.5000 0.2612 0.2430 ( 1370 PWs) bands (ev): -6.4242 -6.4237 -0.5452 -0.5450 -0.3034 -0.2880 -0.1297 -0.1164 0.1063 0.1077 0.2601 0.2939 0.5110 0.5150 4.8116 4.8162 4.8888 4.8925 9.1546 9.1550 12.5663 12.5768 12.7185 12.7197 14.6411 14.6525 k = 0.5000 0.2681 0.2333 ( 1370 PWs) bands (ev): -6.4270 -6.4266 -0.5459 -0.5459 -0.3020 -0.2904 -0.1273 -0.1172 0.1087 0.1093 0.2624 0.2889 0.5032 0.5068 4.8485 4.8517 4.9016 4.9040 9.1131 9.1135 12.5992 12.6079 12.6993 12.7006 14.6326 14.6414 k = 0.5000 0.2749 0.2236 ( 1372 PWs) bands (ev): -6.4290 -6.4287 -0.5465 -0.5465 -0.3004 -0.2927 -0.1251 -0.1184 0.1103 0.1105 0.2655 0.2837 0.4980 0.5007 4.8734 4.8750 4.9134 4.9144 9.0828 9.0831 12.6203 12.6262 12.6901 12.6909 14.6257 14.6318 k = 0.5000 0.2818 0.2138 ( 1380 PWs) bands (ev): -6.4301 -6.4300 -0.5469 -0.5469 -0.2987 -0.2949 -0.1232 -0.1198 0.1113 0.1113 0.2693 0.2786 0.4952 0.4966 4.8865 4.8870 4.9227 4.9228 9.0644 9.0645 12.6296 12.6323 12.6893 12.6895 14.6217 14.6248 k = 0.5000 0.2887 0.2041 ( 1380 PWs) bands (ev): -6.4305 -6.4305 -0.5470 -0.5470 -0.2969 -0.2969 -0.1214 -0.1214 0.1116 0.1116 0.2737 0.2737 0.4948 0.4948 4.8904 4.8904 4.9262 4.9262 9.0582 9.0582 12.6324 12.6324 12.6903 12.6903 14.6213 14.6213 k = 0.5000 0.2887 0.2041 ( 1380 PWs) bands (ev): -6.4305 -6.4305 -0.5470 -0.5470 -0.2969 -0.2969 -0.1214 -0.1214 0.1116 0.1116 0.2737 0.2737 0.4948 0.4948 4.8904 4.8904 4.9262 4.9262 9.0582 9.0582 12.6324 12.6324 12.6903 12.6903 14.6213 14.6213 k = 0.4965 0.2867 0.2155 ( 1380 PWs) bands (ev): -6.4301 -6.4300 -0.5469 -0.5469 -0.2988 -0.2949 -0.1232 -0.1198 0.1113 0.1113 0.2692 0.2786 0.4952 0.4967 4.8864 4.8869 4.9226 4.9227 9.0645 9.0646 12.6295 12.6323 12.6893 12.6895 14.6217 14.6249 k = 0.4931 0.2847 0.2268 ( 1371 PWs) bands (ev): -6.4289 -6.4287 -0.5465 -0.5465 -0.3004 -0.2927 -0.1252 -0.1183 0.1103 0.1105 0.2654 0.2838 0.4981 0.5008 4.8731 4.8746 4.9133 4.9140 9.0833 9.0836 12.6200 12.6260 12.6902 12.6910 14.6258 14.6320 k = 0.4896 0.2827 0.2381 ( 1371 PWs) bands (ev): -6.4269 -6.4265 -0.5459 -0.5458 -0.3020 -0.2904 -0.1274 -0.1172 0.1086 0.1092 0.2624 0.2891 0.5034 0.5071 4.8477 4.8505 4.9016 4.9033 9.1142 9.1146 12.5984 12.6071 12.6998 12.7010 14.6328 14.6418 k = 0.4861 0.2807 0.2495 ( 1367 PWs) bands (ev): -6.4241 -6.4235 -0.5452 -0.5449 -0.3035 -0.2879 -0.1298 -0.1163 0.1062 0.1077 0.2601 0.2941 0.5113 0.5154 4.8099 4.8139 4.8891 4.8916 9.1565 9.1569 12.5649 12.5755 12.7194 12.7204 14.6414 14.6529 k = 0.4826 0.2787 0.2608 ( 1367 PWs) bands (ev): -6.4205 -6.4198 -0.5442 -0.5438 -0.3048 -0.2853 -0.1324 -0.1156 0.1032 0.1059 0.2585 0.2989 0.5218 0.5257 4.7611 4.7661 4.8751 4.8784 9.2093 9.2096 12.5222 12.5343 12.7474 12.7480 14.6502 14.6640 k = 0.4792 0.2766 0.2722 ( 1367 PWs) bands (ev): -6.4160 -6.4152 -0.5431 -0.5423 -0.3061 -0.2825 -0.1352 -0.1152 0.0998 0.1041 0.2576 0.3032 0.5348 0.5380 4.7027 4.7085 4.8593 4.8632 9.2712 9.2715 12.4727 12.4861 12.7826 12.7829 14.6576 14.6733 k = 0.4757 0.2746 0.2835 ( 1365 PWs) bands (ev): -6.4108 -6.4099 -0.5419 -0.5406 -0.3072 -0.2796 -0.1380 -0.1149 0.0960 0.1023 0.2572 0.3071 0.5502 0.5522 4.6360 4.6426 4.8413 4.8459 9.3412 9.3413 12.4185 12.4329 12.8244 12.8245 14.6622 14.6796 k = 0.4722 0.2726 0.2948 ( 1365 PWs) bands (ev): -6.4049 -6.4038 -0.5406 -0.5387 -0.3083 -0.2765 -0.1410 -0.1148 0.0920 0.1005 0.2573 0.3105 0.5678 0.5681 4.5620 4.5694 4.8213 4.8264 9.4176 9.4178 12.3614 12.3767 12.8724 12.8726 14.6627 14.6814 k = 0.4688 0.2706 0.3062 ( 1367 PWs) bands (ev): -6.3982 -6.3970 -0.5392 -0.5365 -0.3092 -0.2732 -0.1440 -0.1148 0.0879 0.0989 0.2578 0.3136 0.5859 0.5876 4.4819 4.4899 4.7991 4.8048 9.4990 9.4995 12.3032 12.3191 12.9264 12.9268 14.6582 14.6781 k = 0.4653 0.2686 0.3175 ( 1363 PWs) bands (ev): -6.3909 -6.3895 -0.5377 -0.5340 -0.3101 -0.2698 -0.1470 -0.1149 0.0840 0.0975 0.2585 0.3163 0.6053 0.6093 4.3967 4.4053 4.7751 4.7813 9.5837 9.5847 12.2455 12.2619 12.9863 12.9869 14.6481 14.6691 k = 0.4618 0.2666 0.3289 ( 1365 PWs) bands (ev): -6.3829 -6.3814 -0.5362 -0.5313 -0.3108 -0.2662 -0.1502 -0.1151 0.0801 0.0963 0.2594 0.3188 0.6263 0.6328 4.3072 4.3163 4.7492 4.7559 9.6703 9.6718 12.1897 12.2066 13.0519 13.0526 14.6322 14.6543 k = 0.4583 0.2646 0.3402 ( 1369 PWs) bands (ev): -6.3743 -6.3727 -0.5348 -0.5284 -0.3115 -0.2624 -0.1534 -0.1152 0.0763 0.0954 0.2604 0.3210 0.6487 0.6580 4.2144 4.2240 4.7216 4.7288 9.7568 9.7589 12.1375 12.1549 13.1228 13.1236 14.6107 14.6337 k = 0.4549 0.2626 0.3515 ( 1367 PWs) bands (ev): -6.3651 -6.3634 -0.5333 -0.5253 -0.3120 -0.2584 -0.1565 -0.1154 0.0729 0.0947 0.2616 0.3232 0.6726 0.6845 4.1190 4.1290 4.6924 4.7001 9.8416 9.8443 12.0905 12.1082 13.1989 13.1998 14.5840 14.6080 k = 0.4514 0.2606 0.3629 ( 1367 PWs) bands (ev): -6.3554 -6.3536 -0.5319 -0.5219 -0.3125 -0.2543 -0.1597 -0.1154 0.0696 0.0943 0.2629 0.3253 0.6977 0.7124 4.0219 4.0322 4.6619 4.6701 9.9224 9.9259 12.0500 12.0681 13.2800 13.2809 14.5528 14.5778 k = 0.4479 0.2586 0.3742 ( 1369 PWs) bands (ev): -6.3453 -6.3434 -0.5306 -0.5184 -0.3128 -0.2501 -0.1629 -0.1154 0.0667 0.0942 0.2643 0.3275 0.7240 0.7413 3.9236 3.9342 4.6302 4.6388 9.9975 10.0017 12.0176 12.0361 13.3656 13.3666 14.5179 14.5441 k = 0.4444 0.2566 0.3856 ( 1371 PWs) bands (ev): -6.3347 -6.3327 -0.5295 -0.5148 -0.3131 -0.2457 -0.1661 -0.1152 0.0641 0.0944 0.2659 0.3298 0.7513 0.7712 3.8248 3.8357 4.5975 4.6065 10.0648 10.0697 11.9944 12.0134 13.4557 13.4566 14.4806 14.5081 k = 0.4410 0.2546 0.3969 ( 1370 PWs) bands (ev): -6.3238 -6.3217 -0.5284 -0.5109 -0.3132 -0.2411 -0.1693 -0.1148 0.0617 0.0949 0.2676 0.3322 0.7794 0.8019 3.7262 3.7373 4.5639 4.5733 10.1225 10.1282 11.9814 12.0010 13.5498 13.5506 14.4421 14.4709 k = 0.4375 0.2526 0.4082 ( 1370 PWs) bands (ev): -6.3125 -6.3103 -0.5276 -0.5070 -0.3132 -0.2364 -0.1724 -0.1143 0.0596 0.0957 0.2695 0.3348 0.8082 0.8331 3.6284 3.6396 4.5297 4.5394 10.1693 10.1757 11.9789 11.9993 13.6476 13.6483 14.4039 14.4342 k = 0.4340 0.2506 0.4196 ( 1370 PWs) bands (ev): -6.3011 -6.2988 -0.5269 -0.5031 -0.3131 -0.2316 -0.1756 -0.1136 0.0578 0.0967 0.2716 0.3376 0.8374 0.8648 3.5319 3.5432 4.4948 4.5049 10.2043 10.2114 11.9864 12.0079 13.7489 13.7494 14.3678 14.3996 k = 0.4306 0.2486 0.4309 ( 1368 PWs) bands (ev): -6.2894 -6.2871 -0.5264 -0.4990 -0.3129 -0.2267 -0.1788 -0.1127 0.0562 0.0980 0.2740 0.3408 0.8669 0.8966 3.4373 3.4486 4.4597 4.4700 10.2275 10.2350 12.0027 12.0254 13.8532 13.8533 14.3356 14.3690 k = 0.4271 0.2466 0.4423 ( 1364 PWs) bands (ev): -6.2777 -6.2753 -0.5261 -0.4950 -0.3125 -0.2217 -0.1819 -0.1116 0.0549 0.0994 0.2767 0.3442 0.8964 0.9283 3.3453 3.3565 4.4243 4.4349 10.2394 10.2473 12.0255 12.0495 13.9597 13.9602 14.3095 14.3442 k = 0.4236 0.2446 0.4536 ( 1364 PWs) bands (ev): -6.2660 -6.2635 -0.5261 -0.4910 -0.3120 -0.2166 -0.1851 -0.1104 0.0537 0.1011 0.2797 0.3480 0.9256 0.9597 3.2563 3.2673 4.3889 4.3997 10.2411 10.2492 12.0519 12.0772 14.0676 14.0693 14.2922 14.3276 k = 0.4201 0.2426 0.4649 ( 1364 PWs) bands (ev): -6.2543 -6.2517 -0.5264 -0.4871 -0.3114 -0.2115 -0.1883 -0.1091 0.0527 0.1029 0.2832 0.3522 0.9542 0.9903 3.1710 3.1819 4.3536 4.3646 10.2340 10.2423 12.0784 12.1051 14.1746 14.1798 14.2877 14.3214 k = 0.4167 0.2406 0.4763 ( 1364 PWs) bands (ev): -6.2427 -6.2401 -0.5268 -0.4833 -0.3107 -0.2065 -0.1915 -0.1076 0.0517 0.1048 0.2870 0.3568 0.9819 1.0199 3.0900 3.1007 4.3186 4.3298 10.2197 10.2280 12.1018 12.1296 14.2606 14.2886 14.3180 14.3303 k = 0.4132 0.2386 0.4876 ( 1360 PWs) bands (ev): -6.2314 -6.2287 -0.5275 -0.4796 -0.3098 -0.2014 -0.1947 -0.1060 0.0508 0.1068 0.2913 0.3618 1.0084 1.0482 3.0140 3.0244 4.2840 4.2953 10.1998 10.2080 12.1189 12.1475 14.2951 14.3411 14.4096 14.4145 k = 0.4097 0.2366 0.4990 ( 1358 PWs) bands (ev): -6.2203 -6.2176 -0.5283 -0.4761 -0.3088 -0.1978 -0.1964 -0.1043 0.0498 0.1088 0.2961 0.3671 1.0331 1.0746 2.9437 2.9538 4.2499 4.2613 10.1755 10.1836 12.1273 12.1562 14.3312 14.3758 14.5215 14.5248 k = 0.4062 0.2345 0.5103 ( 1354 PWs) bands (ev): -6.2097 -6.2069 -0.5295 -0.4729 -0.3077 -0.2010 -0.1916 -0.1024 0.0487 0.1108 0.3013 0.3728 1.0559 1.0988 2.8797 2.8896 4.2165 4.2280 10.1483 10.1562 12.1253 12.1540 14.3807 14.4239 14.6339 14.6363 k = 0.4028 0.2325 0.5217 ( 1355 PWs) bands (ev): -6.1995 -6.1967 -0.5308 -0.4700 -0.3067 -0.2041 -0.1871 -0.1005 0.0475 0.1128 0.3068 0.3788 1.0762 1.1203 2.8228 2.8324 4.1839 4.1955 10.1190 10.1266 12.1123 12.1402 14.4442 14.4855 14.7453 14.7470 k = 0.3993 0.2305 0.5330 ( 1357 PWs) bands (ev): -6.1898 -6.1870 -0.5323 -0.4673 -0.3056 -0.2072 -0.1828 -0.0984 0.0460 0.1147 0.3126 0.3849 1.0938 1.1389 2.7735 2.7829 4.1523 4.1639 10.0885 10.0959 12.0883 12.1151 14.5202 14.5590 14.8547 14.8559 k = 0.3958 0.2285 0.5443 ( 1356 PWs) bands (ev): -6.1808 -6.1780 -0.5340 -0.4650 -0.3046 -0.2101 -0.1789 -0.0962 0.0443 0.1164 0.3186 0.3910 1.1085 1.1542 2.7325 2.7418 4.1218 4.1333 10.0576 10.0646 12.0541 12.0794 14.6062 14.6419 14.9612 14.9619 k = 0.3924 0.2265 0.5557 ( 1357 PWs) bands (ev): -6.1725 -6.1697 -0.5358 -0.4631 -0.3038 -0.2129 -0.1755 -0.0939 0.0422 0.1181 0.3245 0.3970 1.1202 1.1662 2.7002 2.7094 4.0924 4.1038 10.0268 10.0335 12.0107 12.0343 14.6989 14.7310 15.0639 15.0641 k = 0.3889 0.2245 0.5670 ( 1355 PWs) bands (ev): -6.1651 -6.1622 -0.5378 -0.4615 -0.3032 -0.2154 -0.1726 -0.0913 0.0397 0.1196 0.3301 0.4026 1.1291 1.1749 2.6768 2.6862 4.0643 4.0757 9.9966 10.0029 11.9594 11.9813 14.7943 14.8224 15.1615 15.1618 k = 0.3854 0.2225 0.5784 ( 1355 PWs) bands (ev): -6.1585 -6.1556 -0.5400 -0.4603 -0.3029 -0.2177 -0.1702 -0.0885 0.0368 0.1209 0.3351 0.4075 1.1356 1.1808 2.6624 2.6722 4.0376 4.0488 9.9673 9.9732 11.9016 11.9217 14.8877 14.9115 15.2533 15.2540 k = 0.3819 0.2205 0.5897 ( 1353 PWs) bands (ev): -6.1528 -6.1500 -0.5422 -0.4596 -0.3031 -0.2196 -0.1685 -0.0856 0.0335 0.1221 0.3392 0.4114 1.1402 1.1843 2.6569 2.6672 4.0124 4.0235 9.9393 9.9448 11.8385 11.8568 14.9737 14.9932 15.3386 15.3397 k = 0.3785 0.2185 0.6010 ( 1353 PWs) bands (ev): -6.1482 -6.1455 -0.5445 -0.4593 -0.3037 -0.2211 -0.1674 -0.0825 0.0296 0.1230 0.3421 0.4139 1.1439 1.1864 2.6600 2.6709 3.9888 3.9997 9.9127 9.9178 11.7712 11.7879 15.0467 15.0624 15.4168 15.4180 k = 0.3750 0.2165 0.6124 ( 1360 PWs) bands (ev): -6.1448 -6.1420 -0.5470 -0.4595 -0.3050 -0.2223 -0.1671 -0.0794 0.0251 0.1237 0.3434 0.4146 1.1474 1.1881 2.6711 2.6827 3.9668 3.9775 9.8879 9.8924 11.7008 11.7158 15.1020 15.1151 15.4872 15.4885 k = 0.6250-0.0722 0.4082 ( 1360 PWs) bands (ev): -6.1448 -6.1420 -0.5470 -0.4595 -0.3050 -0.2223 -0.1671 -0.0794 0.0251 0.1237 0.3434 0.4146 1.1474 1.1881 2.6711 2.6827 3.9668 3.9775 9.8879 9.8924 11.7008 11.7158 15.1020 15.1151 15.4872 15.4885 k = 0.6190-0.0825 0.4082 ( 1356 PWs) bands (ev): -6.1401 -6.1375 -0.5513 -0.4607 -0.3076 -0.2233 -0.1672 -0.0738 0.0169 0.1247 0.3431 0.4130 1.1547 1.1919 2.6995 2.7126 3.9314 3.9416 9.8471 9.8509 11.5745 11.5871 15.1805 15.1902 15.6022 15.6032 k = 0.6131-0.0928 0.4082 ( 1356 PWs) bands (ev): -6.1362 -6.1336 -0.5558 -0.4632 -0.3100 -0.2234 -0.1679 -0.0678 0.0082 0.1255 0.3412 0.4093 1.1629 1.1965 2.7337 2.7480 3.8971 3.9070 9.8072 9.8102 11.4428 11.4531 15.2605 15.2671 15.7191 15.7200 k = 0.6071-0.1031 0.4082 ( 1356 PWs) bands (ev): -6.1328 -6.1302 -0.5603 -0.4671 -0.3117 -0.2229 -0.1689 -0.0618 -0.0008 0.1262 0.3380 0.4039 1.1715 1.2017 2.7732 2.7886 3.8642 3.8736 9.7681 9.7702 11.3075 11.3159 15.3426 15.3465 15.8378 15.8385 k = 0.6012-0.1134 0.4082 ( 1348 PWs) bands (ev): -6.1299 -6.1275 -0.5649 -0.4724 -0.3124 -0.2220 -0.1702 -0.0557 -0.0099 0.1267 0.3341 0.3973 1.1800 1.2070 2.8175 2.8339 3.8326 3.8416 9.7296 9.7309 11.1704 11.1771 15.4272 15.4286 15.9582 15.9587 k = 0.5952-0.1237 0.4082 ( 1348 PWs) bands (ev): -6.1275 -6.1252 -0.5695 -0.4789 -0.3120 -0.2206 -0.1717 -0.0503 -0.0185 0.1270 0.3295 0.3896 1.1882 1.2122 2.8661 2.8832 3.8025 3.8110 9.6919 9.6922 11.0331 11.0385 15.5134 15.5143 16.0800 16.0804 k = 0.5893-0.1340 0.4082 ( 1350 PWs) bands (ev): -6.1256 -6.1234 -0.5740 -0.4866 -0.3106 -0.2191 -0.1734 -0.0474 -0.0249 0.1270 0.3247 0.3812 1.1958 1.2170 2.9183 2.9358 3.7740 3.7820 9.6540 9.6546 10.8973 10.9017 15.6008 15.6037 16.2030 16.2033 k = 0.5833-0.1443 0.4082 ( 1362 PWs) bands (ev): -6.1241 -6.1220 -0.5786 -0.4952 -0.3080 -0.2175 -0.1753 -0.0506 -0.0253 0.1266 0.3198 0.3724 1.2027 1.2214 2.9734 2.9912 3.7469 3.7544 9.6161 9.6177 10.7646 10.7682 15.6903 15.6951 16.3270 16.3272 k = 0.5774-0.1546 0.4082 ( 1362 PWs) bands (ev): -6.1229 -6.1209 -0.5829 -0.5043 -0.3043 -0.2158 -0.1771 -0.0587 -0.0207 0.1260 0.3150 0.3634 1.2089 1.2253 3.0305 3.0483 3.7215 3.7285 9.5783 9.5808 10.6366 10.6397 15.7816 15.7880 16.4516 16.4517 k = 0.5714-0.1650 0.4082 ( 1356 PWs) bands (ev): -6.1219 -6.1201 -0.5871 -0.5137 -0.2996 -0.2140 -0.1790 -0.0687 -0.0143 0.1250 0.3105 0.3545 1.2143 1.2287 3.0889 3.1065 3.6978 3.7043 9.5404 9.5439 10.5147 10.5175 15.8742 15.8820 16.5764 16.5764 k = 0.5655-0.1753 0.4082 ( 1356 PWs) bands (ev): -6.1212 -6.1195 -0.5910 -0.5234 -0.2942 -0.2122 -0.1808 -0.0794 -0.0073 0.1235 0.3062 0.3458 1.2191 1.2316 3.1476 3.1647 3.6759 3.6818 9.5020 9.5065 10.4003 10.4032 15.9673 15.9765 16.7008 16.7009 k = 0.5595-0.1856 0.4082 ( 1356 PWs) bands (ev): -6.1208 -6.1192 -0.5945 -0.5329 -0.2881 -0.2104 -0.1826 -0.0904 -0.0000 0.1216 0.3023 0.3374 1.2232 1.2341 3.2057 3.2221 3.6557 3.6611 9.4631 9.4684 10.2949 10.2979 16.0603 16.0706 16.8243 16.8245 k = 0.5536-0.1959 0.4082 ( 1354 PWs) bands (ev): -6.1204 -6.1190 -0.5977 -0.5422 -0.2814 -0.2087 -0.1843 -0.1016 0.0074 0.1192 0.2988 0.3295 1.2267 1.2361 3.2623 3.2777 3.6374 3.6422 9.4236 9.4296 10.1997 10.2029 16.1524 16.1636 16.9461 16.9463 k = 0.5476-0.2062 0.4082 ( 1352 PWs) bands (ev): -6.1202 -6.1189 -0.6005 -0.5512 -0.2741 -0.2071 -0.1860 -0.1128 0.0150 0.1163 0.2958 0.3222 1.2297 1.2377 3.3164 3.3307 3.6209 3.6251 9.3837 9.3903 10.1156 10.1189 16.2425 16.2544 17.0651 17.0654 k = 0.5417-0.2165 0.4082 ( 1352 PWs) bands (ev): -6.1201 -6.1189 -0.6027 -0.5597 -0.2663 -0.2055 -0.1876 -0.1241 0.0226 0.1128 0.2932 0.3156 1.2322 1.2389 3.3670 3.3799 3.6064 3.6100 9.3441 9.3508 10.0430 10.0465 16.3296 16.3419 17.1800 17.1803 k = 0.5357-0.2268 0.4082 ( 1358 PWs) bands (ev): -6.1201 -6.1191 -0.6044 -0.5677 -0.2581 -0.2040 -0.1891 -0.1353 0.0302 0.1086 0.2911 0.3096 1.2343 1.2399 3.4133 3.4246 3.5939 3.5968 9.3055 9.3121 9.9822 9.9856 16.4121 16.4245 17.2889 17.2892 k = 0.5298-0.2371 0.4082 ( 1358 PWs) bands (ev): -6.1200 -6.1192 -0.6055 -0.5750 -0.2494 -0.2025 -0.1906 -0.1465 0.0378 0.1040 0.2894 0.3044 1.2360 1.2406 3.4542 3.4637 3.5835 3.5857 9.2694 9.2756 9.9327 9.9358 16.4885 16.5005 17.3896 17.3896 k = 0.5238-0.2474 0.4082 ( 1362 PWs) bands (ev): -6.1200 -6.1194 -0.6059 -0.5816 -0.2405 -0.2011 -0.1921 -0.1575 0.0453 0.0989 0.2883 0.2999 1.2375 1.2410 3.4890 3.4964 3.5754 3.5768 9.2373 9.2426 9.8938 9.8966 16.5567 16.5678 17.4783 17.4787 k = 0.5179-0.2577 0.4082 ( 1362 PWs) bands (ev): -6.1201 -6.1195 -0.6056 -0.5874 -0.2313 -0.1997 -0.1936 -0.1683 0.0528 0.0933 0.2877 0.2961 1.2386 1.2413 3.5164 3.5215 3.5700 3.5704 9.2106 9.2148 9.8648 9.8670 16.6144 16.6237 17.5505 17.5520 k = 0.5119-0.2681 0.4082 ( 1362 PWs) bands (ev): -6.1200 -6.1197 -0.6045 -0.5924 -0.2218 -0.1982 -0.1952 -0.1787 0.0601 0.0873 0.2876 0.2931 1.2396 1.2413 3.5353 3.5377 3.5673 3.5680 9.1907 9.1937 9.8448 9.8463 16.6590 16.6658 17.6000 17.6036 k = 0.5060-0.2784 0.4082 ( 1362 PWs) bands (ev): -6.1200 -6.1198 -0.6027 -0.5966 -0.2123 -0.1977 -0.1965 -0.1880 0.0673 0.0809 0.2881 0.2908 1.2403 1.2412 3.5445 3.5449 3.5681 3.5692 9.1787 9.1802 9.8333 9.8340 16.6878 16.6914 17.6248 17.6289 k = 0.5000-0.2887 0.4082 ( 1362 PWs) bands (ev): -6.1199 -6.1199 -0.6001 -0.6001 -0.2034 -0.2034 -0.1940 -0.1940 0.0743 0.0743 0.2891 0.2891 1.2408 1.2408 3.5465 3.5465 3.5699 3.5699 9.1751 9.1751 9.8297 9.8297 16.6989 16.6989 17.6333 17.6333 Writing output data file ZnS.save init_run : 3.43s CPU 13.14s WALL ( 1 calls) electrons : 152.57s CPU 157.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.22s CPU 1.35s WALL ( 1 calls) Called by electrons: c_bands : 152.54s CPU 157.67s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.83s WALL ( 1 calls) v_h : 0.03s CPU 0.05s WALL ( 1 calls) v_xc : 0.06s CPU 0.46s WALL ( 1 calls) newd : 0.22s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.26s WALL ( 389 calls) cegterg : 105.28s CPU 106.17s WALL ( 452 calls) Called by sum_band: Called by *egterg: h_psi : 52.44s CPU 56.27s WALL ( 7290 calls) s_psi : 5.64s CPU 6.10s WALL ( 7290 calls) g_psi : 0.08s CPU 0.15s WALL ( 6449 calls) cdiaghg : 33.68s CPU 33.13s WALL ( 6838 calls) cegterg:over : 9.26s CPU 7.72s WALL ( 6449 calls) cegterg:upda : 0.53s CPU 1.25s WALL ( 6449 calls) cegterg:last : 0.57s CPU 1.06s WALL ( 1566 calls) Called by h_psi: h_psi:vloc : 42.17s CPU 45.54s WALL ( 7290 calls) h_psi:vnl : 10.24s CPU 10.60s WALL ( 7290 calls) add_vuspsi : 2.33s CPU 3.99s WALL ( 7290 calls) General routines calbec : 7.89s CPU 6.58s WALL ( 7290 calls) fft : 0.32s CPU 0.86s WALL ( 19 calls) ffts : 0.00s CPU 0.05s WALL ( 4 calls) fftw : 40.24s CPU 43.22s WALL ( 479448 calls) interpolate : 0.01s CPU 0.12s WALL ( 4 calls) davcio : 0.04s CPU 2.73s WALL ( 778 calls) Parallel routines fft_scatter : 32.22s CPU 34.79s WALL ( 479471 calls) PWSCF : 3m 9.68s CPU 5m51.83s WALL This run was terminated on: 22:17:49 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=