Program PWSCF v.5.1.1 starts on 7Oct2015 at 14:25:38 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: ./CSO.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 904 383 64 Max 32 19 6 907 402 67 Sum 1521 869 263 43467 18947 3117 bravais-lattice index = 14 lattice parameter (alat) = 7.6778 a.u. unit-cell volume = 434.6676 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.677768 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.153227 celldm(5)= -0.153227 celldm(6)= -0.153227 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.153227 0.988191 0.000000 ) a(3) = ( -0.153227 -0.178818 0.971877 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.155058 0.186191 ) b(2) = ( 0.000000 1.011950 0.186191 ) b(3) = ( 0.000000 0.000000 1.028936 ) 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 400 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 2) = ( 0.0071076 -0.0082947 0.0069078), wk = 0.0025000 k( 3) = ( 0.0142153 -0.0165893 0.0138155), wk = 0.0025000 k( 4) = ( 0.0213229 -0.0248840 0.0207233), wk = 0.0025000 k( 5) = ( 0.0284305 -0.0331787 0.0276310), wk = 0.0025000 k( 6) = ( 0.0355382 -0.0414734 0.0345388), wk = 0.0025000 k( 7) = ( 0.0426458 -0.0497680 0.0414465), wk = 0.0025000 k( 8) = ( 0.0497535 -0.0580627 0.0483543), wk = 0.0025000 k( 9) = ( 0.0568611 -0.0663574 0.0552620), wk = 0.0025000 k( 10) = ( 0.0639687 -0.0746521 0.0621698), wk = 0.0025000 k( 11) = ( 0.0710764 -0.0829467 0.0690775), wk = 0.0025000 k( 12) = ( 0.0781840 -0.0912414 0.0759853), wk = 0.0025000 k( 13) = ( 0.0852916 -0.0995361 0.0828930), wk = 0.0025000 k( 14) = ( 0.0923993 -0.1078308 0.0898008), wk = 0.0025000 k( 15) = ( 0.0995069 -0.1161254 0.0967085), wk = 0.0025000 k( 16) = ( 0.1066146 -0.1244201 0.1036163), wk = 0.0025000 k( 17) = ( 0.1137222 -0.1327148 0.1105240), wk = 0.0025000 k( 18) = ( 0.1208298 -0.1410094 0.1174318), wk = 0.0025000 k( 19) = ( 0.1279375 -0.1493041 0.1243395), wk = 0.0025000 k( 20) = ( 0.1350451 -0.1575988 0.1312473), wk = 0.0025000 k( 21) = ( 0.1421527 -0.1658935 0.1381550), wk = 0.0025000 k( 22) = ( 0.1492604 -0.1741881 0.1450628), wk = 0.0025000 k( 23) = ( 0.1563680 -0.1824828 0.1519705), wk = 0.0025000 k( 24) = ( 0.1634757 -0.1907775 0.1588783), wk = 0.0025000 k( 25) = ( 0.1705833 -0.1990722 0.1657860), wk = 0.0025000 k( 26) = ( 0.1776909 -0.2073668 0.1726938), wk = 0.0025000 k( 27) = ( 0.1847986 -0.2156615 0.1796016), wk = 0.0025000 k( 28) = ( 0.1919062 -0.2239562 0.1865093), wk = 0.0025000 k( 29) = ( 0.1990138 -0.2322509 0.1934171), wk = 0.0025000 k( 30) = ( 0.2061215 -0.2405455 0.2003248), wk = 0.0025000 k( 31) = ( 0.2132291 -0.2488402 0.2072326), wk = 0.0025000 k( 32) = ( 0.2203367 -0.2571349 0.2141403), wk = 0.0025000 k( 33) = ( 0.2274444 -0.2654295 0.2210481), wk = 0.0025000 k( 34) = ( 0.2345520 -0.2737242 0.2279558), wk = 0.0025000 k( 35) = ( 0.2416597 -0.2820189 0.2348636), wk = 0.0025000 k( 36) = ( 0.2487673 -0.2903136 0.2417713), wk = 0.0025000 k( 37) = ( 0.2558749 -0.2986082 0.2486791), wk = 0.0025000 k( 38) = ( 0.2629826 -0.3069029 0.2555868), wk = 0.0025000 k( 39) = ( 0.2700902 -0.3151976 0.2624946), wk = 0.0025000 k( 40) = ( 0.2771979 -0.3234923 0.2694023), wk = 0.0025000 k( 41) = ( 0.2843055 -0.3317869 0.2763101), wk = 0.0025000 k( 42) = ( 0.2914131 -0.3400816 0.2832178), wk = 0.0025000 k( 43) = ( 0.2985208 -0.3483763 0.2901256), wk = 0.0025000 k( 44) = ( 0.3056284 -0.3566710 0.2970333), wk = 0.0025000 k( 45) = ( 0.3127360 -0.3649656 0.3039411), wk = 0.0025000 k( 46) = ( 0.3198437 -0.3732603 0.3108488), wk = 0.0025000 k( 47) = ( 0.3269513 -0.3815550 0.3177566), wk = 0.0025000 k( 48) = ( 0.3340590 -0.3898496 0.3246643), wk = 0.0025000 k( 49) = ( 0.3411666 -0.3981443 0.3315721), wk = 0.0025000 k( 50) = ( 0.3482742 -0.4064390 0.3384798), wk = 0.0025000 k( 51) = ( 0.3553819 -0.4147337 0.3453876), wk = 0.0025000 k( 52) = ( 0.3624895 -0.4230283 0.3522954), wk = 0.0025000 k( 53) = ( 0.3695971 -0.4313230 0.3592031), wk = 0.0025000 k( 54) = ( 0.3767048 -0.4396177 0.3661108), wk = 0.0025000 k( 55) = ( 0.3838124 -0.4479124 0.3730186), wk = 0.0025000 k( 56) = ( 0.3909201 -0.4562070 0.3799264), wk = 0.0025000 k( 57) = ( 0.3980277 -0.4645017 0.3868341), wk = 0.0025000 k( 58) = ( 0.4051353 -0.4727964 0.3937419), wk = 0.0025000 k( 59) = ( 0.4122430 -0.4810911 0.4006496), wk = 0.0025000 k( 60) = ( 0.4193506 -0.4893857 0.4075574), wk = 0.0025000 k( 61) = ( 0.4264582 -0.4976804 0.4144651), wk = 0.0025000 k( 62) = ( 0.4335659 -0.5059751 0.4213729), wk = 0.0025000 k( 63) = ( 0.4335659 -0.5059751 0.4213729), wk = 0.0025000 k( 64) = ( 0.4396053 -0.4989270 0.4298361), wk = 0.0025000 k( 65) = ( 0.4456448 -0.4918789 0.4382993), wk = 0.0025000 k( 66) = ( 0.4516843 -0.4848307 0.4467625), wk = 0.0025000 k( 67) = ( 0.4577237 -0.4777826 0.4552257), wk = 0.0025000 k( 68) = ( 0.4637632 -0.4707345 0.4636889), wk = 0.0025000 k( 69) = ( 0.4698027 -0.4636864 0.4721521), wk = 0.0025000 k( 70) = ( 0.4758421 -0.4566383 0.4806154), wk = 0.0025000 k( 71) = ( 0.4818816 -0.4495902 0.4890786), wk = 0.0025000 k( 72) = ( 0.4879211 -0.4425421 0.4975418), wk = 0.0025000 k( 73) = ( 0.4939605 -0.4354940 0.5060050), wk = 0.0025000 k( 74) = ( 0.5000000 -0.4284459 0.5144682), wk = 0.0025000 k( 75) = ( 0.5000000 -0.4284459 0.5144682), wk = 0.0025000 k( 76) = ( 0.4980461 -0.4158445 0.5144682), wk = 0.0025000 k( 77) = ( 0.4960921 -0.4032432 0.5144682), wk = 0.0025000 k( 78) = ( 0.4941382 -0.3906418 0.5144682), wk = 0.0025000 k( 79) = ( 0.4921842 -0.3780405 0.5144682), wk = 0.0025000 k( 80) = ( 0.4902303 -0.3654391 0.5144682), wk = 0.0025000 k( 81) = ( 0.4882763 -0.3528378 0.5144682), wk = 0.0025000 k( 82) = ( 0.4863224 -0.3402364 0.5144682), wk = 0.0025000 k( 83) = ( 0.4843684 -0.3276351 0.5144682), wk = 0.0025000 k( 84) = ( 0.4824145 -0.3150337 0.5144682), wk = 0.0025000 k( 85) = ( 0.4804605 -0.3024324 0.5144682), wk = 0.0025000 k( 86) = ( 0.4785066 -0.2898310 0.5144682), wk = 0.0025000 k( 87) = ( 0.4765527 -0.2772297 0.5144682), wk = 0.0025000 k( 88) = ( 0.4745987 -0.2646283 0.5144682), wk = 0.0025000 k( 89) = ( 0.4726448 -0.2520270 0.5144682), wk = 0.0025000 k( 90) = ( 0.4706908 -0.2394256 0.5144682), wk = 0.0025000 k( 91) = ( 0.4687369 -0.2268243 0.5144682), wk = 0.0025000 k( 92) = ( 0.4667829 -0.2142229 0.5144682), wk = 0.0025000 k( 93) = ( 0.4648290 -0.2016216 0.5144682), wk = 0.0025000 k( 94) = ( 0.4628751 -0.1890202 0.5144682), wk = 0.0025000 k( 95) = ( 0.4609211 -0.1764189 0.5144682), wk = 0.0025000 k( 96) = ( 0.4589672 -0.1638175 0.5144682), wk = 0.0025000 k( 97) = ( 0.4570132 -0.1512162 0.5144682), wk = 0.0025000 k( 98) = ( 0.4550593 -0.1386148 0.5144682), wk = 0.0025000 k( 99) = ( 0.4531053 -0.1260135 0.5144682), wk = 0.0025000 k( 100) = ( 0.4511514 -0.1134121 0.5144682), wk = 0.0025000 k( 101) = ( 0.4491974 -0.1008108 0.5144682), wk = 0.0025000 k( 102) = ( 0.4472435 -0.0882094 0.5144682), wk = 0.0025000 k( 103) = ( 0.4452895 -0.0756081 0.5144682), wk = 0.0025000 k( 104) = ( 0.4433356 -0.0630068 0.5144682), wk = 0.0025000 k( 105) = ( 0.4413817 -0.0504054 0.5144682), wk = 0.0025000 k( 106) = ( 0.4394277 -0.0378040 0.5144682), wk = 0.0025000 k( 107) = ( 0.4374738 -0.0252027 0.5144682), wk = 0.0025000 k( 108) = ( 0.4355198 -0.0126014 0.5144682), wk = 0.0025000 k( 109) = ( 0.4335659 -0.0000000 0.5144682), wk = 0.0025000 k( 110) = ( 0.4316119 0.0126014 0.5144682), wk = 0.0025000 k( 111) = ( 0.4296580 0.0252027 0.5144682), wk = 0.0025000 k( 112) = ( 0.4277040 0.0378040 0.5144682), wk = 0.0025000 k( 113) = ( 0.4257501 0.0504054 0.5144682), wk = 0.0025000 k( 114) = ( 0.4237961 0.0630067 0.5144682), wk = 0.0025000 k( 115) = ( 0.4218422 0.0756081 0.5144682), wk = 0.0025000 k( 116) = ( 0.4198883 0.0882094 0.5144682), wk = 0.0025000 k( 117) = ( 0.4179343 0.1008108 0.5144682), wk = 0.0025000 k( 118) = ( 0.4159804 0.1134121 0.5144682), wk = 0.0025000 k( 119) = ( 0.4140264 0.1260135 0.5144682), wk = 0.0025000 k( 120) = ( 0.4120725 0.1386148 0.5144682), wk = 0.0025000 k( 121) = ( 0.4101185 0.1512162 0.5144682), wk = 0.0025000 k( 122) = ( 0.4081646 0.1638175 0.5144682), wk = 0.0025000 k( 123) = ( 0.4062106 0.1764189 0.5144682), wk = 0.0025000 k( 124) = ( 0.4042567 0.1890202 0.5144682), wk = 0.0025000 k( 125) = ( 0.4023027 0.2016216 0.5144682), wk = 0.0025000 k( 126) = ( 0.4003488 0.2142229 0.5144682), wk = 0.0025000 k( 127) = ( 0.3983949 0.2268243 0.5144682), wk = 0.0025000 k( 128) = ( 0.3964409 0.2394256 0.5144682), wk = 0.0025000 k( 129) = ( 0.3944870 0.2520270 0.5144682), wk = 0.0025000 k( 130) = ( 0.3925330 0.2646283 0.5144682), wk = 0.0025000 k( 131) = ( 0.3905791 0.2772297 0.5144682), wk = 0.0025000 k( 132) = ( 0.3886251 0.2898310 0.5144682), wk = 0.0025000 k( 133) = ( 0.3866712 0.3024324 0.5144682), wk = 0.0025000 k( 134) = ( 0.3847173 0.3150337 0.5144682), wk = 0.0025000 k( 135) = ( 0.3827633 0.3276351 0.5144682), wk = 0.0025000 k( 136) = ( 0.3808094 0.3402364 0.5144682), wk = 0.0025000 k( 137) = ( 0.3788554 0.3528378 0.5144682), wk = 0.0025000 k( 138) = ( 0.3769015 0.3654391 0.5144682), wk = 0.0025000 k( 139) = ( 0.3749475 0.3780405 0.5144682), wk = 0.0025000 k( 140) = ( 0.3729936 0.3906418 0.5144682), wk = 0.0025000 k( 141) = ( 0.3710396 0.4032432 0.5144682), wk = 0.0025000 k( 142) = ( 0.3690857 0.4158445 0.5144682), wk = 0.0025000 k( 143) = ( 0.3671317 0.4284459 0.5144682), wk = 0.0025000 k( 144) = ( 0.3671317 0.4284459 0.5144682), wk = 0.0025000 k( 145) = ( 0.3610129 0.4213051 0.5058937), wk = 0.0025000 k( 146) = ( 0.3548940 0.4141644 0.4973192), wk = 0.0025000 k( 147) = ( 0.3487752 0.4070236 0.4887448), wk = 0.0025000 k( 148) = ( 0.3426563 0.3998828 0.4801703), wk = 0.0025000 k( 149) = ( 0.3365374 0.3927421 0.4715958), wk = 0.0025000 k( 150) = ( 0.3304186 0.3856013 0.4630214), wk = 0.0025000 k( 151) = ( 0.3242997 0.3784605 0.4544469), wk = 0.0025000 k( 152) = ( 0.3181808 0.3713198 0.4458724), wk = 0.0025000 k( 153) = ( 0.3120620 0.3641790 0.4372980), wk = 0.0025000 k( 154) = ( 0.3059431 0.3570382 0.4287235), wk = 0.0025000 k( 155) = ( 0.2998243 0.3498975 0.4201490), wk = 0.0025000 k( 156) = ( 0.2937054 0.3427567 0.4115745), wk = 0.0025000 k( 157) = ( 0.2875865 0.3356159 0.4030001), wk = 0.0025000 k( 158) = ( 0.2814677 0.3284752 0.3944256), wk = 0.0025000 k( 159) = ( 0.2753488 0.3213344 0.3858511), wk = 0.0025000 k( 160) = ( 0.2692299 0.3141936 0.3772767), wk = 0.0025000 k( 161) = ( 0.2631111 0.3070529 0.3687022), wk = 0.0025000 k( 162) = ( 0.2569922 0.2999121 0.3601277), wk = 0.0025000 k( 163) = ( 0.2508734 0.2927714 0.3515533), wk = 0.0025000 k( 164) = ( 0.2447545 0.2856306 0.3429788), wk = 0.0025000 k( 165) = ( 0.2386356 0.2784898 0.3344043), wk = 0.0025000 k( 166) = ( 0.2325168 0.2713491 0.3258299), wk = 0.0025000 k( 167) = ( 0.2263979 0.2642083 0.3172554), wk = 0.0025000 k( 168) = ( 0.2202791 0.2570675 0.3086809), wk = 0.0025000 k( 169) = ( 0.2141602 0.2499268 0.3001064), wk = 0.0025000 k( 170) = ( 0.2080413 0.2427860 0.2915320), wk = 0.0025000 k( 171) = ( 0.2019225 0.2356452 0.2829575), wk = 0.0025000 k( 172) = ( 0.1958036 0.2285045 0.2743830), wk = 0.0025000 k( 173) = ( 0.1896847 0.2213637 0.2658086), wk = 0.0025000 k( 174) = ( 0.1835659 0.2142229 0.2572341), wk = 0.0025000 k( 175) = ( 0.1774470 0.2070822 0.2486596), wk = 0.0025000 k( 176) = ( 0.1713282 0.1999414 0.2400852), wk = 0.0025000 k( 177) = ( 0.1652093 0.1928006 0.2315107), wk = 0.0025000 k( 178) = ( 0.1590904 0.1856599 0.2229362), wk = 0.0025000 k( 179) = ( 0.1529716 0.1785191 0.2143617), wk = 0.0025000 k( 180) = ( 0.1468527 0.1713784 0.2057873), wk = 0.0025000 k( 181) = ( 0.1407338 0.1642376 0.1972128), wk = 0.0025000 k( 182) = ( 0.1346150 0.1570968 0.1886383), wk = 0.0025000 k( 183) = ( 0.1284961 0.1499561 0.1800639), wk = 0.0025000 k( 184) = ( 0.1223773 0.1428153 0.1714894), wk = 0.0025000 k( 185) = ( 0.1162584 0.1356745 0.1629149), wk = 0.0025000 k( 186) = ( 0.1101395 0.1285338 0.1543405), wk = 0.0025000 k( 187) = ( 0.1040207 0.1213930 0.1457660), wk = 0.0025000 k( 188) = ( 0.0979018 0.1142522 0.1371915), wk = 0.0025000 k( 189) = ( 0.0917829 0.1071115 0.1286171), wk = 0.0025000 k( 190) = ( 0.0856641 0.0999707 0.1200426), wk = 0.0025000 k( 191) = ( 0.0795452 0.0928299 0.1114681), wk = 0.0025000 k( 192) = ( 0.0734264 0.0856892 0.1028936), wk = 0.0025000 k( 193) = ( 0.0673075 0.0785484 0.0943192), wk = 0.0025000 k( 194) = ( 0.0611886 0.0714076 0.0857447), wk = 0.0025000 k( 195) = ( 0.0550698 0.0642669 0.0771702), wk = 0.0025000 k( 196) = ( 0.0489509 0.0571261 0.0685958), wk = 0.0025000 k( 197) = ( 0.0428320 0.0499854 0.0600213), wk = 0.0025000 k( 198) = ( 0.0367132 0.0428446 0.0514468), wk = 0.0025000 k( 199) = ( 0.0305943 0.0357038 0.0428723), wk = 0.0025000 k( 200) = ( 0.0244754 0.0285631 0.0342979), wk = 0.0025000 k( 201) = ( 0.0183566 0.0214223 0.0257234), wk = 0.0025000 k( 202) = ( 0.0122377 0.0142815 0.0171489), wk = 0.0025000 k( 203) = ( 0.0061189 0.0071408 0.0085745), wk = 0.0025000 k( 204) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 206) = ( 0.0098039 -0.0084009 0.0000000), wk = 0.0025000 k( 207) = ( 0.0196078 -0.0168018 0.0000000), wk = 0.0025000 k( 208) = ( 0.0294118 -0.0252027 0.0000000), wk = 0.0025000 k( 209) = ( 0.0392157 -0.0336036 0.0000000), wk = 0.0025000 k( 210) = ( 0.0490196 -0.0420045 0.0000000), wk = 0.0025000 k( 211) = ( 0.0588235 -0.0504054 0.0000000), wk = 0.0025000 k( 212) = ( 0.0686275 -0.0588063 0.0000000), wk = 0.0025000 k( 213) = ( 0.0784314 -0.0672072 0.0000000), wk = 0.0025000 k( 214) = ( 0.0882353 -0.0756081 0.0000000), wk = 0.0025000 k( 215) = ( 0.0980392 -0.0840090 0.0000000), wk = 0.0025000 k( 216) = ( 0.1078431 -0.0924099 0.0000000), wk = 0.0025000 k( 217) = ( 0.1176471 -0.1008108 0.0000000), wk = 0.0025000 k( 218) = ( 0.1274510 -0.1092117 0.0000000), wk = 0.0025000 k( 219) = ( 0.1372549 -0.1176126 0.0000000), wk = 0.0025000 k( 220) = ( 0.1470588 -0.1260135 0.0000000), wk = 0.0025000 k( 221) = ( 0.1568627 -0.1344144 0.0000000), wk = 0.0025000 k( 222) = ( 0.1666667 -0.1428153 0.0000000), wk = 0.0025000 k( 223) = ( 0.1764706 -0.1512162 0.0000000), wk = 0.0025000 k( 224) = ( 0.1862745 -0.1596171 0.0000000), wk = 0.0025000 k( 225) = ( 0.1960784 -0.1680180 0.0000000), wk = 0.0025000 k( 226) = ( 0.2058823 -0.1764189 0.0000000), wk = 0.0025000 k( 227) = ( 0.2156863 -0.1848198 0.0000000), wk = 0.0025000 k( 228) = ( 0.2254902 -0.1932207 0.0000000), wk = 0.0025000 k( 229) = ( 0.2352941 -0.2016216 0.0000000), wk = 0.0025000 k( 230) = ( 0.2450980 -0.2100225 0.0000000), wk = 0.0025000 k( 231) = ( 0.2549020 -0.2184234 0.0000000), wk = 0.0025000 k( 232) = ( 0.2647059 -0.2268243 0.0000000), wk = 0.0025000 k( 233) = ( 0.2745098 -0.2352252 0.0000000), wk = 0.0025000 k( 234) = ( 0.2843137 -0.2436261 0.0000000), wk = 0.0025000 k( 235) = ( 0.2941177 -0.2520270 0.0000000), wk = 0.0025000 k( 236) = ( 0.3039216 -0.2604279 0.0000000), wk = 0.0025000 k( 237) = ( 0.3137255 -0.2688288 0.0000000), wk = 0.0025000 k( 238) = ( 0.3235294 -0.2772297 0.0000000), wk = 0.0025000 k( 239) = ( 0.3333333 -0.2856306 0.0000000), wk = 0.0025000 k( 240) = ( 0.3431373 -0.2940315 0.0000000), wk = 0.0025000 k( 241) = ( 0.3529412 -0.3024324 0.0000000), wk = 0.0025000 k( 242) = ( 0.3627451 -0.3108333 0.0000000), wk = 0.0025000 k( 243) = ( 0.3725490 -0.3192342 0.0000000), wk = 0.0025000 k( 244) = ( 0.3823529 -0.3276351 0.0000000), wk = 0.0025000 k( 245) = ( 0.3921569 -0.3360360 0.0000000), wk = 0.0025000 k( 246) = ( 0.4019608 -0.3444369 0.0000000), wk = 0.0025000 k( 247) = ( 0.4117647 -0.3528378 0.0000000), wk = 0.0025000 k( 248) = ( 0.4215686 -0.3612387 0.0000000), wk = 0.0025000 k( 249) = ( 0.4313726 -0.3696396 0.0000000), wk = 0.0025000 k( 250) = ( 0.4411765 -0.3780405 0.0000000), wk = 0.0025000 k( 251) = ( 0.4509804 -0.3864414 0.0000000), wk = 0.0025000 k( 252) = ( 0.4607843 -0.3948423 0.0000000), wk = 0.0025000 k( 253) = ( 0.4705882 -0.4032432 0.0000000), wk = 0.0025000 k( 254) = ( 0.4803922 -0.4116441 0.0000000), wk = 0.0025000 k( 255) = ( 0.4901961 -0.4200450 0.0000000), wk = 0.0025000 k( 256) = ( 0.5000000 -0.4284459 0.0000000), wk = 0.0025000 k( 257) = ( 0.5000000 -0.4284459 0.0000000), wk = 0.0025000 k( 258) = ( 0.5019539 -0.4261656 -0.0123933), wk = 0.0025000 k( 259) = ( 0.5039079 -0.4238853 -0.0247866), wk = 0.0025000 k( 260) = ( 0.5058618 -0.4216051 -0.0371800), wk = 0.0025000 k( 261) = ( 0.5078158 -0.4193248 -0.0495733), wk = 0.0025000 k( 262) = ( 0.5097697 -0.4170445 -0.0619666), wk = 0.0025000 k( 263) = ( 0.5117237 -0.4147643 -0.0743599), wk = 0.0025000 k( 264) = ( 0.5136776 -0.4124840 -0.0867532), wk = 0.0025000 k( 265) = ( 0.5156316 -0.4102037 -0.0991466), wk = 0.0025000 k( 266) = ( 0.5175855 -0.4079235 -0.1115399), wk = 0.0025000 k( 267) = ( 0.5195395 -0.4056432 -0.1239332), wk = 0.0025000 k( 268) = ( 0.5214934 -0.4033629 -0.1363265), wk = 0.0025000 k( 269) = ( 0.5234473 -0.4010826 -0.1487198), wk = 0.0025000 k( 270) = ( 0.5254013 -0.3988024 -0.1611132), wk = 0.0025000 k( 271) = ( 0.5273552 -0.3965221 -0.1735065), wk = 0.0025000 k( 272) = ( 0.5293092 -0.3942418 -0.1858998), wk = 0.0025000 k( 273) = ( 0.5312631 -0.3919616 -0.1982931), wk = 0.0025000 k( 274) = ( 0.5332171 -0.3896813 -0.2106864), wk = 0.0025000 k( 275) = ( 0.5351710 -0.3874010 -0.2230798), wk = 0.0025000 k( 276) = ( 0.5371250 -0.3851207 -0.2354731), wk = 0.0025000 k( 277) = ( 0.5390789 -0.3828405 -0.2478664), wk = 0.0025000 k( 278) = ( 0.5410328 -0.3805602 -0.2602597), wk = 0.0025000 k( 279) = ( 0.5429868 -0.3782799 -0.2726530), wk = 0.0025000 k( 280) = ( 0.5449407 -0.3759997 -0.2850464), wk = 0.0025000 k( 281) = ( 0.5468947 -0.3737194 -0.2974397), wk = 0.0025000 k( 282) = ( 0.5488486 -0.3714391 -0.3098330), wk = 0.0025000 k( 283) = ( 0.5508026 -0.3691588 -0.3222263), wk = 0.0025000 k( 284) = ( 0.5527565 -0.3668786 -0.3346196), wk = 0.0025000 k( 285) = ( 0.5547105 -0.3645983 -0.3470130), wk = 0.0025000 k( 286) = ( 0.5566644 -0.3623180 -0.3594063), wk = 0.0025000 k( 287) = ( 0.5586184 -0.3600378 -0.3717996), wk = 0.0025000 k( 288) = ( 0.5605723 -0.3577575 -0.3841929), wk = 0.0025000 k( 289) = ( 0.5625262 -0.3554772 -0.3965862), wk = 0.0025000 k( 290) = ( 0.5644802 -0.3531970 -0.4089795), wk = 0.0025000 k( 291) = ( 0.5664341 -0.3509167 -0.4213729), wk = 0.0025000 k( 292) = ( 0.5664341 -0.3509167 -0.4213729), wk = 0.0025000 k( 293) = ( 0.5724736 -0.3438686 -0.4129097), wk = 0.0025000 k( 294) = ( 0.5785131 -0.3368205 -0.4044465), wk = 0.0025000 k( 295) = ( 0.5845525 -0.3297724 -0.3959832), wk = 0.0025000 k( 296) = ( 0.5905920 -0.3227243 -0.3875200), wk = 0.0025000 k( 297) = ( 0.5966315 -0.3156761 -0.3790568), wk = 0.0025000 k( 298) = ( 0.6026709 -0.3086280 -0.3705936), wk = 0.0025000 k( 299) = ( 0.6087104 -0.3015799 -0.3621304), wk = 0.0025000 k( 300) = ( 0.6147499 -0.2945318 -0.3536672), wk = 0.0025000 k( 301) = ( 0.6207893 -0.2874837 -0.3452040), wk = 0.0025000 k( 302) = ( 0.6268288 -0.2804356 -0.3367408), wk = 0.0025000 k( 303) = ( 0.6328683 -0.2733875 -0.3282775), wk = 0.0025000 k( 304) = ( 0.6328683 -0.2733875 -0.3282775), wk = 0.0025000 k( 305) = ( 0.6298485 -0.2654121 -0.3187009), wk = 0.0025000 k( 306) = ( 0.6268288 -0.2574367 -0.3091242), wk = 0.0025000 k( 307) = ( 0.6238091 -0.2494613 -0.2995476), wk = 0.0025000 k( 308) = ( 0.6207893 -0.2414860 -0.2899709), wk = 0.0025000 k( 309) = ( 0.6177696 -0.2335106 -0.2803943), wk = 0.0025000 k( 310) = ( 0.6147499 -0.2255352 -0.2708176), wk = 0.0025000 k( 311) = ( 0.6117301 -0.2175598 -0.2612410), wk = 0.0025000 k( 312) = ( 0.6087104 -0.2095845 -0.2516643), wk = 0.0025000 k( 313) = ( 0.6056907 -0.2016091 -0.2420876), wk = 0.0025000 k( 314) = ( 0.6026709 -0.1936337 -0.2325110), wk = 0.0025000 k( 315) = ( 0.5996512 -0.1856583 -0.2229343), wk = 0.0025000 k( 316) = ( 0.5966315 -0.1776829 -0.2133577), wk = 0.0025000 k( 317) = ( 0.5936117 -0.1697076 -0.2037810), wk = 0.0025000 k( 318) = ( 0.5905920 -0.1617322 -0.1942044), wk = 0.0025000 k( 319) = ( 0.5875723 -0.1537568 -0.1846277), wk = 0.0025000 k( 320) = ( 0.5845525 -0.1457814 -0.1750511), wk = 0.0025000 k( 321) = ( 0.5815328 -0.1378060 -0.1654744), wk = 0.0025000 k( 322) = ( 0.5785131 -0.1298307 -0.1558977), wk = 0.0025000 k( 323) = ( 0.5754933 -0.1218553 -0.1463211), wk = 0.0025000 k( 324) = ( 0.5724736 -0.1138799 -0.1367444), wk = 0.0025000 k( 325) = ( 0.5694539 -0.1059045 -0.1271678), wk = 0.0025000 k( 326) = ( 0.5664341 -0.0979291 -0.1175911), wk = 0.0025000 k( 327) = ( 0.5634144 -0.0899538 -0.1080145), wk = 0.0025000 k( 328) = ( 0.5603947 -0.0819784 -0.0984378), wk = 0.0025000 k( 329) = ( 0.5573749 -0.0740030 -0.0888611), wk = 0.0025000 k( 330) = ( 0.5543552 -0.0660276 -0.0792845), wk = 0.0025000 k( 331) = ( 0.5513355 -0.0580523 -0.0697078), wk = 0.0025000 k( 332) = ( 0.5483157 -0.0500769 -0.0601312), wk = 0.0025000 k( 333) = ( 0.5452960 -0.0421015 -0.0505545), wk = 0.0025000 k( 334) = ( 0.5422763 -0.0341261 -0.0409779), wk = 0.0025000 k( 335) = ( 0.5392565 -0.0261507 -0.0314012), wk = 0.0025000 k( 336) = ( 0.5362368 -0.0181754 -0.0218246), wk = 0.0025000 k( 337) = ( 0.5332171 -0.0102000 -0.0122479), wk = 0.0025000 k( 338) = ( 0.5301973 -0.0022246 -0.0026712), wk = 0.0025000 k( 339) = ( 0.5271776 0.0057508 0.0069054), wk = 0.0025000 k( 340) = ( 0.5241579 0.0137262 0.0164821), wk = 0.0025000 k( 341) = ( 0.5211381 0.0217015 0.0260587), wk = 0.0025000 k( 342) = ( 0.5181184 0.0296769 0.0356354), wk = 0.0025000 k( 343) = ( 0.5150987 0.0376523 0.0452120), wk = 0.0025000 k( 344) = ( 0.5120789 0.0456277 0.0547887), wk = 0.0025000 k( 345) = ( 0.5090592 0.0536031 0.0643653), wk = 0.0025000 k( 346) = ( 0.5060395 0.0615784 0.0739420), wk = 0.0025000 k( 347) = ( 0.5030197 0.0695538 0.0835187), wk = 0.0025000 k( 348) = ( 0.5000000 0.0775292 0.0930953), wk = 0.0025000 k( 349) = ( 0.5000000 0.0775292 0.0930953), wk = 0.0025000 k( 350) = ( 0.5000000 0.0676081 0.1013575), wk = 0.0025000 k( 351) = ( 0.5000000 0.0576870 0.1096197), wk = 0.0025000 k( 352) = ( 0.5000000 0.0477660 0.1178820), wk = 0.0025000 k( 353) = ( 0.5000000 0.0378449 0.1261442), wk = 0.0025000 k( 354) = ( 0.5000000 0.0279238 0.1344064), wk = 0.0025000 k( 355) = ( 0.5000000 0.0180027 0.1426686), wk = 0.0025000 k( 356) = ( 0.5000000 0.0080816 0.1509308), wk = 0.0025000 k( 357) = ( 0.5000000 -0.0018394 0.1591930), wk = 0.0025000 k( 358) = ( 0.5000000 -0.0117605 0.1674552), wk = 0.0025000 k( 359) = ( 0.5000000 -0.0216816 0.1757175), wk = 0.0025000 k( 360) = ( 0.5000000 -0.0316027 0.1839797), wk = 0.0025000 k( 361) = ( 0.5000000 -0.0415238 0.1922419), wk = 0.0025000 k( 362) = ( 0.5000000 -0.0514448 0.2005041), wk = 0.0025000 k( 363) = ( 0.5000000 -0.0613659 0.2087663), wk = 0.0025000 k( 364) = ( 0.5000000 -0.0712870 0.2170285), wk = 0.0025000 k( 365) = ( 0.5000000 -0.0812081 0.2252907), wk = 0.0025000 k( 366) = ( 0.5000000 -0.0911292 0.2335529), wk = 0.0025000 k( 367) = ( 0.5000000 -0.1010502 0.2418152), wk = 0.0025000 k( 368) = ( 0.5000000 -0.1109713 0.2500774), wk = 0.0025000 k( 369) = ( 0.5000000 -0.1208924 0.2583396), wk = 0.0025000 k( 370) = ( 0.5000000 -0.1308135 0.2666018), wk = 0.0025000 k( 371) = ( 0.5000000 -0.1407346 0.2748640), wk = 0.0025000 k( 372) = ( 0.5000000 -0.1506556 0.2831262), wk = 0.0025000 k( 373) = ( 0.5000000 -0.1605767 0.2913884), wk = 0.0025000 k( 374) = ( 0.5000000 -0.1704978 0.2996506), wk = 0.0025000 k( 375) = ( 0.5000000 -0.1804189 0.3079129), wk = 0.0025000 k( 376) = ( 0.5000000 -0.1903400 0.3161751), wk = 0.0025000 k( 377) = ( 0.5000000 -0.2002610 0.3244373), wk = 0.0025000 k( 378) = ( 0.5000000 -0.2101821 0.3326995), wk = 0.0025000 k( 379) = ( 0.5000000 -0.2201032 0.3409617), wk = 0.0025000 k( 380) = ( 0.5000000 -0.2300243 0.3492239), wk = 0.0025000 k( 381) = ( 0.5000000 -0.2399454 0.3574861), wk = 0.0025000 k( 382) = ( 0.5000000 -0.2498664 0.3657483), wk = 0.0025000 k( 383) = ( 0.5000000 -0.2597875 0.3740106), wk = 0.0025000 k( 384) = ( 0.5000000 -0.2697086 0.3822728), wk = 0.0025000 k( 385) = ( 0.5000000 -0.2796297 0.3905350), wk = 0.0025000 k( 386) = ( 0.5000000 -0.2895508 0.3987972), wk = 0.0025000 k( 387) = ( 0.5000000 -0.2994718 0.4070594), wk = 0.0025000 k( 388) = ( 0.5000000 -0.3093929 0.4153216), wk = 0.0025000 k( 389) = ( 0.5000000 -0.3193140 0.4235838), wk = 0.0025000 k( 390) = ( 0.5000000 -0.3292351 0.4318461), wk = 0.0025000 k( 391) = ( 0.5000000 -0.3391562 0.4401083), wk = 0.0025000 k( 392) = ( 0.5000000 -0.3490772 0.4483705), wk = 0.0025000 k( 393) = ( 0.5000000 -0.3589983 0.4566327), wk = 0.0025000 k( 394) = ( 0.5000000 -0.3689194 0.4648949), wk = 0.0025000 k( 395) = ( 0.5000000 -0.3788405 0.4731571), wk = 0.0025000 k( 396) = ( 0.5000000 -0.3887616 0.4814193), wk = 0.0025000 k( 397) = ( 0.5000000 -0.3986826 0.4896816), wk = 0.0025000 k( 398) = ( 0.5000000 -0.4086037 0.4979438), wk = 0.0025000 k( 399) = ( 0.5000000 -0.4185248 0.5062060), wk = 0.0025000 k( 400) = ( 0.5000000 -0.4284459 0.5144682), wk = 0.0025000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 2) = ( 0.0071076 -0.0092858 0.0071076), wk = 0.0025000 k( 3) = ( 0.0142153 -0.0185716 0.0142153), wk = 0.0025000 k( 4) = ( 0.0213229 -0.0278574 0.0213229), wk = 0.0025000 k( 5) = ( 0.0284305 -0.0371432 0.0284305), wk = 0.0025000 k( 6) = ( 0.0355382 -0.0464290 0.0355382), wk = 0.0025000 k( 7) = ( 0.0426458 -0.0557148 0.0426458), wk = 0.0025000 k( 8) = ( 0.0497535 -0.0650006 0.0497535), wk = 0.0025000 k( 9) = ( 0.0568611 -0.0742864 0.0568611), wk = 0.0025000 k( 10) = ( 0.0639687 -0.0835723 0.0639687), wk = 0.0025000 k( 11) = ( 0.0710764 -0.0928580 0.0710764), wk = 0.0025000 k( 12) = ( 0.0781840 -0.1021439 0.0781840), wk = 0.0025000 k( 13) = ( 0.0852916 -0.1114297 0.0852916), wk = 0.0025000 k( 14) = ( 0.0923993 -0.1207155 0.0923993), wk = 0.0025000 k( 15) = ( 0.0995069 -0.1300013 0.0995069), wk = 0.0025000 k( 16) = ( 0.1066146 -0.1392871 0.1066146), wk = 0.0025000 k( 17) = ( 0.1137222 -0.1485729 0.1137222), wk = 0.0025000 k( 18) = ( 0.1208298 -0.1578587 0.1208298), wk = 0.0025000 k( 19) = ( 0.1279375 -0.1671445 0.1279375), wk = 0.0025000 k( 20) = ( 0.1350451 -0.1764303 0.1350451), wk = 0.0025000 k( 21) = ( 0.1421527 -0.1857161 0.1421527), wk = 0.0025000 k( 22) = ( 0.1492604 -0.1950019 0.1492604), wk = 0.0025000 k( 23) = ( 0.1563680 -0.2042877 0.1563680), wk = 0.0025000 k( 24) = ( 0.1634757 -0.2135735 0.1634757), wk = 0.0025000 k( 25) = ( 0.1705833 -0.2228593 0.1705833), wk = 0.0025000 k( 26) = ( 0.1776909 -0.2321451 0.1776909), wk = 0.0025000 k( 27) = ( 0.1847986 -0.2414309 0.1847986), wk = 0.0025000 k( 28) = ( 0.1919062 -0.2507167 0.1919062), wk = 0.0025000 k( 29) = ( 0.1990138 -0.2600025 0.1990138), wk = 0.0025000 k( 30) = ( 0.2061215 -0.2692884 0.2061215), wk = 0.0025000 k( 31) = ( 0.2132291 -0.2785742 0.2132291), wk = 0.0025000 k( 32) = ( 0.2203367 -0.2878600 0.2203367), wk = 0.0025000 k( 33) = ( 0.2274444 -0.2971458 0.2274444), wk = 0.0025000 k( 34) = ( 0.2345520 -0.3064316 0.2345520), wk = 0.0025000 k( 35) = ( 0.2416597 -0.3157174 0.2416597), wk = 0.0025000 k( 36) = ( 0.2487673 -0.3250032 0.2487673), wk = 0.0025000 k( 37) = ( 0.2558749 -0.3342890 0.2558749), wk = 0.0025000 k( 38) = ( 0.2629826 -0.3435748 0.2629826), wk = 0.0025000 k( 39) = ( 0.2700902 -0.3528606 0.2700902), wk = 0.0025000 k( 40) = ( 0.2771979 -0.3621464 0.2771979), wk = 0.0025000 k( 41) = ( 0.2843055 -0.3714322 0.2843055), wk = 0.0025000 k( 42) = ( 0.2914131 -0.3807180 0.2914131), wk = 0.0025000 k( 43) = ( 0.2985208 -0.3900038 0.2985208), wk = 0.0025000 k( 44) = ( 0.3056284 -0.3992896 0.3056284), wk = 0.0025000 k( 45) = ( 0.3127360 -0.4085754 0.3127360), wk = 0.0025000 k( 46) = ( 0.3198437 -0.4178612 0.3198437), wk = 0.0025000 k( 47) = ( 0.3269513 -0.4271470 0.3269513), wk = 0.0025000 k( 48) = ( 0.3340590 -0.4364329 0.3340590), wk = 0.0025000 k( 49) = ( 0.3411666 -0.4457187 0.3411666), wk = 0.0025000 k( 50) = ( 0.3482742 -0.4550045 0.3482742), wk = 0.0025000 k( 51) = ( 0.3553819 -0.4642903 0.3553819), wk = 0.0025000 k( 52) = ( 0.3624895 -0.4735761 0.3624895), wk = 0.0025000 k( 53) = ( 0.3695971 -0.4828619 0.3695971), wk = 0.0025000 k( 54) = ( 0.3767048 -0.4921477 0.3767048), wk = 0.0025000 k( 55) = ( 0.3838124 -0.5014335 0.3838124), wk = 0.0025000 k( 56) = ( 0.3909201 -0.5107193 0.3909201), wk = 0.0025000 k( 57) = ( 0.3980277 -0.5200051 0.3980277), wk = 0.0025000 k( 58) = ( 0.4051353 -0.5292909 0.4051353), wk = 0.0025000 k( 59) = ( 0.4122430 -0.5385767 0.4122430), wk = 0.0025000 k( 60) = ( 0.4193506 -0.5478625 0.4193506), wk = 0.0025000 k( 61) = ( 0.4264582 -0.5571483 0.4264582), wk = 0.0025000 k( 62) = ( 0.4335659 -0.5664341 0.4335659), wk = 0.0025000 k( 63) = ( 0.4335659 -0.5664341 0.4335659), wk = 0.0025000 k( 64) = ( 0.4396053 -0.5603947 0.4396053), wk = 0.0025000 k( 65) = ( 0.4456448 -0.5543552 0.4456448), wk = 0.0025000 k( 66) = ( 0.4516843 -0.5483157 0.4516843), wk = 0.0025000 k( 67) = ( 0.4577237 -0.5422763 0.4577237), wk = 0.0025000 k( 68) = ( 0.4637632 -0.5362368 0.4637632), wk = 0.0025000 k( 69) = ( 0.4698027 -0.5301973 0.4698027), wk = 0.0025000 k( 70) = ( 0.4758421 -0.5241579 0.4758421), wk = 0.0025000 k( 71) = ( 0.4818816 -0.5181184 0.4818816), wk = 0.0025000 k( 72) = ( 0.4879211 -0.5120789 0.4879211), wk = 0.0025000 k( 73) = ( 0.4939605 -0.5060395 0.4939605), wk = 0.0025000 k( 74) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0025000 k( 75) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0025000 k( 76) = ( 0.4980461 -0.4872481 0.4980461), wk = 0.0025000 k( 77) = ( 0.4960921 -0.4744961 0.4960921), wk = 0.0025000 k( 78) = ( 0.4941382 -0.4617442 0.4941382), wk = 0.0025000 k( 79) = ( 0.4921842 -0.4489923 0.4921842), wk = 0.0025000 k( 80) = ( 0.4902303 -0.4362403 0.4902303), wk = 0.0025000 k( 81) = ( 0.4882763 -0.4234884 0.4882763), wk = 0.0025000 k( 82) = ( 0.4863224 -0.4107364 0.4863224), wk = 0.0025000 k( 83) = ( 0.4843684 -0.3979845 0.4843684), wk = 0.0025000 k( 84) = ( 0.4824145 -0.3852326 0.4824145), wk = 0.0025000 k( 85) = ( 0.4804605 -0.3724806 0.4804605), wk = 0.0025000 k( 86) = ( 0.4785066 -0.3597287 0.4785066), wk = 0.0025000 k( 87) = ( 0.4765527 -0.3469768 0.4765527), wk = 0.0025000 k( 88) = ( 0.4745987 -0.3342248 0.4745987), wk = 0.0025000 k( 89) = ( 0.4726448 -0.3214729 0.4726448), wk = 0.0025000 k( 90) = ( 0.4706908 -0.3087209 0.4706908), wk = 0.0025000 k( 91) = ( 0.4687369 -0.2959690 0.4687369), wk = 0.0025000 k( 92) = ( 0.4667829 -0.2832171 0.4667829), wk = 0.0025000 k( 93) = ( 0.4648290 -0.2704651 0.4648290), wk = 0.0025000 k( 94) = ( 0.4628751 -0.2577132 0.4628751), wk = 0.0025000 k( 95) = ( 0.4609211 -0.2449613 0.4609211), wk = 0.0025000 k( 96) = ( 0.4589672 -0.2322093 0.4589672), wk = 0.0025000 k( 97) = ( 0.4570132 -0.2194574 0.4570132), wk = 0.0025000 k( 98) = ( 0.4550593 -0.2067054 0.4550593), wk = 0.0025000 k( 99) = ( 0.4531053 -0.1939535 0.4531053), wk = 0.0025000 k( 100) = ( 0.4511514 -0.1812016 0.4511514), wk = 0.0025000 k( 101) = ( 0.4491974 -0.1684496 0.4491974), wk = 0.0025000 k( 102) = ( 0.4472435 -0.1556977 0.4472435), wk = 0.0025000 k( 103) = ( 0.4452895 -0.1429458 0.4452895), wk = 0.0025000 k( 104) = ( 0.4433356 -0.1301938 0.4433356), wk = 0.0025000 k( 105) = ( 0.4413817 -0.1174419 0.4413816), wk = 0.0025000 k( 106) = ( 0.4394277 -0.1046899 0.4394277), wk = 0.0025000 k( 107) = ( 0.4374738 -0.0919380 0.4374738), wk = 0.0025000 k( 108) = ( 0.4355198 -0.0791861 0.4355198), wk = 0.0025000 k( 109) = ( 0.4335659 -0.0664341 0.4335659), wk = 0.0025000 k( 110) = ( 0.4316119 -0.0536822 0.4316119), wk = 0.0025000 k( 111) = ( 0.4296580 -0.0409302 0.4296580), wk = 0.0025000 k( 112) = ( 0.4277040 -0.0281783 0.4277040), wk = 0.0025000 k( 113) = ( 0.4257501 -0.0154264 0.4257501), wk = 0.0025000 k( 114) = ( 0.4237961 -0.0026744 0.4237961), wk = 0.0025000 k( 115) = ( 0.4218422 0.0100775 0.4218422), wk = 0.0025000 k( 116) = ( 0.4198883 0.0228294 0.4198883), wk = 0.0025000 k( 117) = ( 0.4179343 0.0355814 0.4179343), wk = 0.0025000 k( 118) = ( 0.4159804 0.0483333 0.4159804), wk = 0.0025000 k( 119) = ( 0.4140264 0.0610853 0.4140264), wk = 0.0025000 k( 120) = ( 0.4120725 0.0738372 0.4120725), wk = 0.0025000 k( 121) = ( 0.4101185 0.0865891 0.4101185), wk = 0.0025000 k( 122) = ( 0.4081646 0.0993411 0.4081646), wk = 0.0025000 k( 123) = ( 0.4062106 0.1120930 0.4062106), wk = 0.0025000 k( 124) = ( 0.4042567 0.1248449 0.4042567), wk = 0.0025000 k( 125) = ( 0.4023027 0.1375969 0.4023027), wk = 0.0025000 k( 126) = ( 0.4003488 0.1503488 0.4003488), wk = 0.0025000 k( 127) = ( 0.3983949 0.1631007 0.3983949), wk = 0.0025000 k( 128) = ( 0.3964409 0.1758527 0.3964409), wk = 0.0025000 k( 129) = ( 0.3944870 0.1886046 0.3944870), wk = 0.0025000 k( 130) = ( 0.3925330 0.2013566 0.3925330), wk = 0.0025000 k( 131) = ( 0.3905791 0.2141085 0.3905791), wk = 0.0025000 k( 132) = ( 0.3886251 0.2268604 0.3886251), wk = 0.0025000 k( 133) = ( 0.3866712 0.2396124 0.3866712), wk = 0.0025000 k( 134) = ( 0.3847173 0.2523643 0.3847172), wk = 0.0025000 k( 135) = ( 0.3827633 0.2651162 0.3827633), wk = 0.0025000 k( 136) = ( 0.3808094 0.2778682 0.3808094), wk = 0.0025000 k( 137) = ( 0.3788554 0.2906201 0.3788554), wk = 0.0025000 k( 138) = ( 0.3769015 0.3033721 0.3769015), wk = 0.0025000 k( 139) = ( 0.3749475 0.3161240 0.3749475), wk = 0.0025000 k( 140) = ( 0.3729936 0.3288759 0.3729936), wk = 0.0025000 k( 141) = ( 0.3710396 0.3416279 0.3710396), wk = 0.0025000 k( 142) = ( 0.3690857 0.3543798 0.3690857), wk = 0.0025000 k( 143) = ( 0.3671317 0.3671317 0.3671317), wk = 0.0025000 k( 144) = ( 0.3671317 0.3671317 0.3671317), wk = 0.0025000 k( 145) = ( 0.3610129 0.3610129 0.3610129), wk = 0.0025000 k( 146) = ( 0.3548940 0.3548940 0.3548940), wk = 0.0025000 k( 147) = ( 0.3487752 0.3487752 0.3487752), wk = 0.0025000 k( 148) = ( 0.3426563 0.3426563 0.3426563), wk = 0.0025000 k( 149) = ( 0.3365374 0.3365374 0.3365374), wk = 0.0025000 k( 150) = ( 0.3304186 0.3304186 0.3304186), wk = 0.0025000 k( 151) = ( 0.3242997 0.3242997 0.3242997), wk = 0.0025000 k( 152) = ( 0.3181808 0.3181808 0.3181808), wk = 0.0025000 k( 153) = ( 0.3120620 0.3120620 0.3120620), wk = 0.0025000 k( 154) = ( 0.3059431 0.3059431 0.3059431), wk = 0.0025000 k( 155) = ( 0.2998243 0.2998243 0.2998243), wk = 0.0025000 k( 156) = ( 0.2937054 0.2937054 0.2937054), wk = 0.0025000 k( 157) = ( 0.2875865 0.2875865 0.2875865), wk = 0.0025000 k( 158) = ( 0.2814677 0.2814677 0.2814677), wk = 0.0025000 k( 159) = ( 0.2753488 0.2753488 0.2753488), wk = 0.0025000 k( 160) = ( 0.2692299 0.2692299 0.2692299), wk = 0.0025000 k( 161) = ( 0.2631111 0.2631111 0.2631111), wk = 0.0025000 k( 162) = ( 0.2569922 0.2569922 0.2569922), wk = 0.0025000 k( 163) = ( 0.2508734 0.2508734 0.2508734), wk = 0.0025000 k( 164) = ( 0.2447545 0.2447545 0.2447545), wk = 0.0025000 k( 165) = ( 0.2386356 0.2386356 0.2386356), wk = 0.0025000 k( 166) = ( 0.2325168 0.2325168 0.2325168), wk = 0.0025000 k( 167) = ( 0.2263979 0.2263979 0.2263979), wk = 0.0025000 k( 168) = ( 0.2202791 0.2202791 0.2202791), wk = 0.0025000 k( 169) = ( 0.2141602 0.2141602 0.2141602), wk = 0.0025000 k( 170) = ( 0.2080413 0.2080413 0.2080413), wk = 0.0025000 k( 171) = ( 0.2019225 0.2019225 0.2019225), wk = 0.0025000 k( 172) = ( 0.1958036 0.1958036 0.1958036), wk = 0.0025000 k( 173) = ( 0.1896847 0.1896847 0.1896847), wk = 0.0025000 k( 174) = ( 0.1835659 0.1835659 0.1835659), wk = 0.0025000 k( 175) = ( 0.1774470 0.1774470 0.1774470), wk = 0.0025000 k( 176) = ( 0.1713282 0.1713281 0.1713282), wk = 0.0025000 k( 177) = ( 0.1652093 0.1652093 0.1652093), wk = 0.0025000 k( 178) = ( 0.1590904 0.1590904 0.1590904), wk = 0.0025000 k( 179) = ( 0.1529716 0.1529716 0.1529716), wk = 0.0025000 k( 180) = ( 0.1468527 0.1468527 0.1468527), wk = 0.0025000 k( 181) = ( 0.1407338 0.1407338 0.1407338), wk = 0.0025000 k( 182) = ( 0.1346150 0.1346150 0.1346150), wk = 0.0025000 k( 183) = ( 0.1284961 0.1284961 0.1284961), wk = 0.0025000 k( 184) = ( 0.1223773 0.1223773 0.1223772), wk = 0.0025000 k( 185) = ( 0.1162584 0.1162584 0.1162584), wk = 0.0025000 k( 186) = ( 0.1101395 0.1101395 0.1101395), wk = 0.0025000 k( 187) = ( 0.1040207 0.1040207 0.1040207), wk = 0.0025000 k( 188) = ( 0.0979018 0.0979018 0.0979018), wk = 0.0025000 k( 189) = ( 0.0917829 0.0917829 0.0917829), wk = 0.0025000 k( 190) = ( 0.0856641 0.0856641 0.0856641), wk = 0.0025000 k( 191) = ( 0.0795452 0.0795452 0.0795452), wk = 0.0025000 k( 192) = ( 0.0734264 0.0734264 0.0734263), wk = 0.0025000 k( 193) = ( 0.0673075 0.0673075 0.0673075), wk = 0.0025000 k( 194) = ( 0.0611886 0.0611886 0.0611886), wk = 0.0025000 k( 195) = ( 0.0550698 0.0550698 0.0550698), wk = 0.0025000 k( 196) = ( 0.0489509 0.0489509 0.0489509), wk = 0.0025000 k( 197) = ( 0.0428320 0.0428320 0.0428320), wk = 0.0025000 k( 198) = ( 0.0367132 0.0367132 0.0367132), wk = 0.0025000 k( 199) = ( 0.0305943 0.0305943 0.0305943), wk = 0.0025000 k( 200) = ( 0.0244754 0.0244755 0.0244754), wk = 0.0025000 k( 201) = ( 0.0183566 0.0183566 0.0183566), wk = 0.0025000 k( 202) = ( 0.0122377 0.0122377 0.0122377), wk = 0.0025000 k( 203) = ( 0.0061189 0.0061189 0.0061189), wk = 0.0025000 k( 204) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 206) = ( 0.0098039 -0.0098039 -0.0000000), wk = 0.0025000 k( 207) = ( 0.0196078 -0.0196078 -0.0000000), wk = 0.0025000 k( 208) = ( 0.0294118 -0.0294118 -0.0000000), wk = 0.0025000 k( 209) = ( 0.0392157 -0.0392157 -0.0000000), wk = 0.0025000 k( 210) = ( 0.0490196 -0.0490196 -0.0000000), wk = 0.0025000 k( 211) = ( 0.0588235 -0.0588235 -0.0000000), wk = 0.0025000 k( 212) = ( 0.0686275 -0.0686275 0.0000000), wk = 0.0025000 k( 213) = ( 0.0784314 -0.0784314 -0.0000000), wk = 0.0025000 k( 214) = ( 0.0882353 -0.0882353 -0.0000000), wk = 0.0025000 k( 215) = ( 0.0980392 -0.0980392 -0.0000000), wk = 0.0025000 k( 216) = ( 0.1078431 -0.1078431 -0.0000000), wk = 0.0025000 k( 217) = ( 0.1176471 -0.1176471 -0.0000000), wk = 0.0025000 k( 218) = ( 0.1274510 -0.1274510 -0.0000000), wk = 0.0025000 k( 219) = ( 0.1372549 -0.1372549 0.0000000), wk = 0.0025000 k( 220) = ( 0.1470588 -0.1470588 -0.0000000), wk = 0.0025000 k( 221) = ( 0.1568627 -0.1568628 -0.0000000), wk = 0.0025000 k( 222) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0025000 k( 223) = ( 0.1764706 -0.1764706 0.0000000), wk = 0.0025000 k( 224) = ( 0.1862745 -0.1862745 0.0000000), wk = 0.0025000 k( 225) = ( 0.1960784 -0.1960784 0.0000000), wk = 0.0025000 k( 226) = ( 0.2058823 -0.2058823 -0.0000000), wk = 0.0025000 k( 227) = ( 0.2156863 -0.2156863 -0.0000000), wk = 0.0025000 k( 228) = ( 0.2254902 -0.2254902 -0.0000000), wk = 0.0025000 k( 229) = ( 0.2352941 -0.2352941 -0.0000000), wk = 0.0025000 k( 230) = ( 0.2450980 -0.2450980 -0.0000000), wk = 0.0025000 k( 231) = ( 0.2549020 -0.2549020 -0.0000000), wk = 0.0025000 k( 232) = ( 0.2647059 -0.2647059 -0.0000000), wk = 0.0025000 k( 233) = ( 0.2745098 -0.2745098 0.0000000), wk = 0.0025000 k( 234) = ( 0.2843137 -0.2843137 -0.0000000), wk = 0.0025000 k( 235) = ( 0.2941177 -0.2941177 -0.0000000), wk = 0.0025000 k( 236) = ( 0.3039216 -0.3039216 0.0000000), wk = 0.0025000 k( 237) = ( 0.3137255 -0.3137255 -0.0000000), wk = 0.0025000 k( 238) = ( 0.3235294 -0.3235294 0.0000000), wk = 0.0025000 k( 239) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0025000 k( 240) = ( 0.3431373 -0.3431373 0.0000000), wk = 0.0025000 k( 241) = ( 0.3529412 -0.3529412 0.0000000), wk = 0.0025000 k( 242) = ( 0.3627451 -0.3627451 -0.0000000), wk = 0.0025000 k( 243) = ( 0.3725490 -0.3725490 0.0000000), wk = 0.0025000 k( 244) = ( 0.3823529 -0.3823529 -0.0000000), wk = 0.0025000 k( 245) = ( 0.3921569 -0.3921569 0.0000000), wk = 0.0025000 k( 246) = ( 0.4019608 -0.4019608 0.0000000), wk = 0.0025000 k( 247) = ( 0.4117647 -0.4117647 -0.0000000), wk = 0.0025000 k( 248) = ( 0.4215686 -0.4215686 -0.0000000), wk = 0.0025000 k( 249) = ( 0.4313726 -0.4313726 -0.0000000), wk = 0.0025000 k( 250) = ( 0.4411765 -0.4411765 -0.0000000), wk = 0.0025000 k( 251) = ( 0.4509804 -0.4509804 0.0000000), wk = 0.0025000 k( 252) = ( 0.4607843 -0.4607843 -0.0000000), wk = 0.0025000 k( 253) = ( 0.4705882 -0.4705882 -0.0000000), wk = 0.0025000 k( 254) = ( 0.4803922 -0.4803922 -0.0000000), wk = 0.0025000 k( 255) = ( 0.4901961 -0.4901961 -0.0000000), wk = 0.0025000 k( 256) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0025000 k( 257) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0025000 k( 258) = ( 0.5019539 -0.4980461 -0.0127519), wk = 0.0025000 k( 259) = ( 0.5039079 -0.4960921 -0.0255039), wk = 0.0025000 k( 260) = ( 0.5058618 -0.4941382 -0.0382558), wk = 0.0025000 k( 261) = ( 0.5078158 -0.4921842 -0.0510078), wk = 0.0025000 k( 262) = ( 0.5097697 -0.4902303 -0.0637597), wk = 0.0025000 k( 263) = ( 0.5117237 -0.4882763 -0.0765116), wk = 0.0025000 k( 264) = ( 0.5136776 -0.4863224 -0.0892636), wk = 0.0025000 k( 265) = ( 0.5156316 -0.4843684 -0.1020155), wk = 0.0025000 k( 266) = ( 0.5175855 -0.4824145 -0.1147674), wk = 0.0025000 k( 267) = ( 0.5195395 -0.4804605 -0.1275194), wk = 0.0025000 k( 268) = ( 0.5214934 -0.4785066 -0.1402713), wk = 0.0025000 k( 269) = ( 0.5234473 -0.4765527 -0.1530232), wk = 0.0025000 k( 270) = ( 0.5254013 -0.4745987 -0.1657752), wk = 0.0025000 k( 271) = ( 0.5273552 -0.4726448 -0.1785271), wk = 0.0025000 k( 272) = ( 0.5293092 -0.4706908 -0.1912791), wk = 0.0025000 k( 273) = ( 0.5312631 -0.4687369 -0.2040310), wk = 0.0025000 k( 274) = ( 0.5332171 -0.4667829 -0.2167829), wk = 0.0025000 k( 275) = ( 0.5351710 -0.4648290 -0.2295349), wk = 0.0025000 k( 276) = ( 0.5371250 -0.4628751 -0.2422868), wk = 0.0025000 k( 277) = ( 0.5390789 -0.4609211 -0.2550387), wk = 0.0025000 k( 278) = ( 0.5410328 -0.4589672 -0.2677907), wk = 0.0025000 k( 279) = ( 0.5429868 -0.4570132 -0.2805426), wk = 0.0025000 k( 280) = ( 0.5449407 -0.4550593 -0.2932946), wk = 0.0025000 k( 281) = ( 0.5468947 -0.4531053 -0.3060465), wk = 0.0025000 k( 282) = ( 0.5488486 -0.4511514 -0.3187984), wk = 0.0025000 k( 283) = ( 0.5508026 -0.4491974 -0.3315504), wk = 0.0025000 k( 284) = ( 0.5527565 -0.4472435 -0.3443023), wk = 0.0025000 k( 285) = ( 0.5547105 -0.4452895 -0.3570542), wk = 0.0025000 k( 286) = ( 0.5566644 -0.4433356 -0.3698062), wk = 0.0025000 k( 287) = ( 0.5586184 -0.4413817 -0.3825581), wk = 0.0025000 k( 288) = ( 0.5605723 -0.4394277 -0.3953101), wk = 0.0025000 k( 289) = ( 0.5625262 -0.4374738 -0.4080620), wk = 0.0025000 k( 290) = ( 0.5644802 -0.4355198 -0.4208139), wk = 0.0025000 k( 291) = ( 0.5664341 -0.4335659 -0.4335659), wk = 0.0025000 k( 292) = ( 0.5664341 -0.4335659 -0.4335659), wk = 0.0025000 k( 293) = ( 0.5724736 -0.4275264 -0.4275264), wk = 0.0025000 k( 294) = ( 0.5785131 -0.4214869 -0.4214869), wk = 0.0025000 k( 295) = ( 0.5845525 -0.4154475 -0.4154475), wk = 0.0025000 k( 296) = ( 0.5905920 -0.4094080 -0.4094080), wk = 0.0025000 k( 297) = ( 0.5966315 -0.4033685 -0.4033685), wk = 0.0025000 k( 298) = ( 0.6026709 -0.3973291 -0.3973291), wk = 0.0025000 k( 299) = ( 0.6087104 -0.3912896 -0.3912896), wk = 0.0025000 k( 300) = ( 0.6147499 -0.3852501 -0.3852501), wk = 0.0025000 k( 301) = ( 0.6207893 -0.3792107 -0.3792107), wk = 0.0025000 k( 302) = ( 0.6268288 -0.3731712 -0.3731712), wk = 0.0025000 k( 303) = ( 0.6328683 -0.3671317 -0.3671317), wk = 0.0025000 k( 304) = ( 0.6328683 -0.3671317 -0.3671317), wk = 0.0025000 k( 305) = ( 0.6298485 -0.3587878 -0.3587878), wk = 0.0025000 k( 306) = ( 0.6268288 -0.3504439 -0.3504439), wk = 0.0025000 k( 307) = ( 0.6238091 -0.3421000 -0.3421000), wk = 0.0025000 k( 308) = ( 0.6207893 -0.3337561 -0.3337561), wk = 0.0025000 k( 309) = ( 0.6177696 -0.3254122 -0.3254122), wk = 0.0025000 k( 310) = ( 0.6147499 -0.3170683 -0.3170683), wk = 0.0025000 k( 311) = ( 0.6117301 -0.3087244 -0.3087244), wk = 0.0025000 k( 312) = ( 0.6087104 -0.3003805 -0.3003805), wk = 0.0025000 k( 313) = ( 0.6056907 -0.2920366 -0.2920366), wk = 0.0025000 k( 314) = ( 0.6026709 -0.2836927 -0.2836927), wk = 0.0025000 k( 315) = ( 0.5996512 -0.2753488 -0.2753488), wk = 0.0025000 k( 316) = ( 0.5966315 -0.2670049 -0.2670049), wk = 0.0025000 k( 317) = ( 0.5936117 -0.2586610 -0.2586610), wk = 0.0025000 k( 318) = ( 0.5905920 -0.2503171 -0.2503171), wk = 0.0025000 k( 319) = ( 0.5875723 -0.2419732 -0.2419732), wk = 0.0025000 k( 320) = ( 0.5845525 -0.2336293 -0.2336293), wk = 0.0025000 k( 321) = ( 0.5815328 -0.2252854 -0.2252854), wk = 0.0025000 k( 322) = ( 0.5785131 -0.2169415 -0.2169415), wk = 0.0025000 k( 323) = ( 0.5754933 -0.2085976 -0.2085976), wk = 0.0025000 k( 324) = ( 0.5724736 -0.2002537 -0.2002537), wk = 0.0025000 k( 325) = ( 0.5694539 -0.1919098 -0.1919098), wk = 0.0025000 k( 326) = ( 0.5664341 -0.1835659 -0.1835659), wk = 0.0025000 k( 327) = ( 0.5634144 -0.1752220 -0.1752220), wk = 0.0025000 k( 328) = ( 0.5603947 -0.1668781 -0.1668781), wk = 0.0025000 k( 329) = ( 0.5573749 -0.1585342 -0.1585342), wk = 0.0025000 k( 330) = ( 0.5543552 -0.1501903 -0.1501903), wk = 0.0025000 k( 331) = ( 0.5513355 -0.1418464 -0.1418464), wk = 0.0025000 k( 332) = ( 0.5483157 -0.1335024 -0.1335024), wk = 0.0025000 k( 333) = ( 0.5452960 -0.1251586 -0.1251586), wk = 0.0025000 k( 334) = ( 0.5422763 -0.1168146 -0.1168146), wk = 0.0025000 k( 335) = ( 0.5392565 -0.1084707 -0.1084707), wk = 0.0025000 k( 336) = ( 0.5362368 -0.1001268 -0.1001268), wk = 0.0025000 k( 337) = ( 0.5332171 -0.0917829 -0.0917829), wk = 0.0025000 k( 338) = ( 0.5301973 -0.0834390 -0.0834390), wk = 0.0025000 k( 339) = ( 0.5271776 -0.0750951 -0.0750951), wk = 0.0025000 k( 340) = ( 0.5241579 -0.0667512 -0.0667512), wk = 0.0025000 k( 341) = ( 0.5211381 -0.0584073 -0.0584073), wk = 0.0025000 k( 342) = ( 0.5181184 -0.0500634 -0.0500634), wk = 0.0025000 k( 343) = ( 0.5150987 -0.0417195 -0.0417195), wk = 0.0025000 k( 344) = ( 0.5120789 -0.0333756 -0.0333756), wk = 0.0025000 k( 345) = ( 0.5090592 -0.0250317 -0.0250317), wk = 0.0025000 k( 346) = ( 0.5060395 -0.0166878 -0.0166878), wk = 0.0025000 k( 347) = ( 0.5030197 -0.0083439 -0.0083439), wk = 0.0025000 k( 348) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0025000 k( 349) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0025000 k( 350) = ( 0.5000000 -0.0098039 0.0098039), wk = 0.0025000 k( 351) = ( 0.5000000 -0.0196078 0.0196078), wk = 0.0025000 k( 352) = ( 0.5000000 -0.0294118 0.0294118), wk = 0.0025000 k( 353) = ( 0.5000000 -0.0392157 0.0392157), wk = 0.0025000 k( 354) = ( 0.5000000 -0.0490196 0.0490196), wk = 0.0025000 k( 355) = ( 0.5000000 -0.0588235 0.0588235), wk = 0.0025000 k( 356) = ( 0.5000000 -0.0686275 0.0686274), wk = 0.0025000 k( 357) = ( 0.5000000 -0.0784314 0.0784314), wk = 0.0025000 k( 358) = ( 0.5000000 -0.0882353 0.0882353), wk = 0.0025000 k( 359) = ( 0.5000000 -0.0980392 0.0980392), wk = 0.0025000 k( 360) = ( 0.5000000 -0.1078431 0.1078431), wk = 0.0025000 k( 361) = ( 0.5000000 -0.1176471 0.1176471), wk = 0.0025000 k( 362) = ( 0.5000000 -0.1274510 0.1274510), wk = 0.0025000 k( 363) = ( 0.5000000 -0.1372549 0.1372549), wk = 0.0025000 k( 364) = ( 0.5000000 -0.1470588 0.1470588), wk = 0.0025000 k( 365) = ( 0.5000000 -0.1568627 0.1568627), wk = 0.0025000 k( 366) = ( 0.5000000 -0.1666667 0.1666667), wk = 0.0025000 k( 367) = ( 0.5000000 -0.1764706 0.1764706), wk = 0.0025000 k( 368) = ( 0.5000000 -0.1862745 0.1862745), wk = 0.0025000 k( 369) = ( 0.5000000 -0.1960784 0.1960784), wk = 0.0025000 k( 370) = ( 0.5000000 -0.2058823 0.2058823), wk = 0.0025000 k( 371) = ( 0.5000000 -0.2156863 0.2156863), wk = 0.0025000 k( 372) = ( 0.5000000 -0.2254902 0.2254902), wk = 0.0025000 k( 373) = ( 0.5000000 -0.2352941 0.2352941), wk = 0.0025000 k( 374) = ( 0.5000000 -0.2450980 0.2450980), wk = 0.0025000 k( 375) = ( 0.5000000 -0.2549020 0.2549020), wk = 0.0025000 k( 376) = ( 0.5000000 -0.2647059 0.2647059), wk = 0.0025000 k( 377) = ( 0.5000000 -0.2745098 0.2745098), wk = 0.0025000 k( 378) = ( 0.5000000 -0.2843137 0.2843137), wk = 0.0025000 k( 379) = ( 0.5000000 -0.2941177 0.2941177), wk = 0.0025000 k( 380) = ( 0.5000000 -0.3039216 0.3039216), wk = 0.0025000 k( 381) = ( 0.5000000 -0.3137255 0.3137255), wk = 0.0025000 k( 382) = ( 0.5000000 -0.3235294 0.3235294), wk = 0.0025000 k( 383) = ( 0.5000000 -0.3333333 0.3333333), wk = 0.0025000 k( 384) = ( 0.5000000 -0.3431373 0.3431373), wk = 0.0025000 k( 385) = ( 0.5000000 -0.3529412 0.3529412), wk = 0.0025000 k( 386) = ( 0.5000000 -0.3627451 0.3627451), wk = 0.0025000 k( 387) = ( 0.5000000 -0.3725490 0.3725490), wk = 0.0025000 k( 388) = ( 0.5000000 -0.3823529 0.3823529), wk = 0.0025000 k( 389) = ( 0.5000000 -0.3921569 0.3921569), wk = 0.0025000 k( 390) = ( 0.5000000 -0.4019608 0.4019608), wk = 0.0025000 k( 391) = ( 0.5000000 -0.4117647 0.4117647), wk = 0.0025000 k( 392) = ( 0.5000000 -0.4215686 0.4215686), wk = 0.0025000 k( 393) = ( 0.5000000 -0.4313726 0.4313726), wk = 0.0025000 k( 394) = ( 0.5000000 -0.4411765 0.4411765), wk = 0.0025000 k( 395) = ( 0.5000000 -0.4509804 0.4509804), wk = 0.0025000 k( 396) = ( 0.5000000 -0.4607843 0.4607843), wk = 0.0025000 k( 397) = ( 0.5000000 -0.4705882 0.4705882), wk = 0.0025000 k( 398) = ( 0.5000000 -0.4803922 0.4803922), wk = 0.0025000 k( 399) = ( 0.5000000 -0.4901961 0.4901961), wk = 0.0025000 k( 400) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0025000 Dense grid: 43467 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18947 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 24) NL pseudopotentials 0.05 Mb ( 52, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 905) G-vector shells 0.01 Mb ( 720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 104, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.05 Mb ( 62, 2, 24) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./CSO.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.2 secs Computing kpt #: 2 total cpu time spent up to now is 41.5 secs Computing kpt #: 3 total cpu time spent up to now is 41.8 secs Computing kpt #: 4 total cpu time spent up to now is 42.2 secs Computing kpt #: 5 total cpu time spent up to now is 42.4 secs Computing kpt #: 6 total cpu time spent up to now is 42.7 secs Computing kpt #: 7 total cpu time spent up to now is 43.0 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 44.1 secs Computing kpt #: 12 total cpu time spent up to now is 44.4 secs Computing kpt #: 13 total cpu time spent up to now is 44.7 secs Computing kpt #: 14 total cpu time spent up to now is 45.0 secs Computing kpt #: 15 total cpu time spent up to now is 45.2 secs Computing kpt #: 16 total cpu time spent up to now is 45.5 secs Computing kpt #: 17 total cpu time spent up to now is 45.8 secs Computing kpt #: 18 total cpu time spent up to now is 46.1 secs Computing kpt #: 19 total cpu time spent up to now is 46.4 secs Computing kpt #: 20 total cpu time spent up to now is 46.7 secs Computing kpt #: 21 total cpu time spent up to now is 47.0 secs Computing kpt #: 22 total cpu time spent up to now is 47.4 secs Computing kpt #: 23 total cpu time spent up to now is 47.7 secs Computing kpt #: 24 total cpu time spent up to now is 48.0 secs Computing kpt #: 25 total cpu time spent up to now is 48.3 secs Computing kpt #: 26 total cpu time spent up to now is 48.7 secs Computing kpt #: 27 total cpu time spent up to now is 49.0 secs Computing kpt #: 28 total cpu time spent up to now is 49.3 secs Computing kpt #: 29 total cpu time spent up to now is 49.7 secs Computing kpt #: 30 total cpu time spent up to now is 50.0 secs Computing kpt #: 31 total cpu time spent up to now is 50.4 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 51.7 secs Computing kpt #: 35 total cpu time spent up to now is 52.1 secs Computing kpt #: 36 total cpu time spent up to now is 52.5 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 53.7 secs Computing kpt #: 39 total cpu time spent up to now is 54.1 secs Computing kpt #: 40 total cpu time spent up to now is 54.5 secs Computing kpt #: 41 total cpu time spent up to now is 55.2 secs Computing kpt #: 42 total cpu time spent up to now is 55.7 secs Computing kpt #: 43 total cpu time spent up to now is 56.2 secs Computing kpt #: 44 total cpu time spent up to now is 56.9 secs Computing kpt #: 45 total cpu time spent up to now is 57.5 secs Computing kpt #: 46 total cpu time spent up to now is 57.8 secs Computing kpt #: 47 total cpu time spent up to now is 58.2 secs Computing kpt #: 48 total cpu time spent up to now is 58.5 secs Computing kpt #: 49 total cpu time spent up to now is 58.9 secs Computing kpt #: 50 total cpu time spent up to now is 59.3 secs Computing kpt #: 51 total cpu time spent up to now is 59.7 secs Computing kpt #: 52 total cpu time spent up to now is 60.1 secs Computing kpt #: 53 total cpu time spent up to now is 60.4 secs Computing kpt #: 54 total cpu time spent up to now is 60.9 secs Computing kpt #: 55 total cpu time spent up to now is 61.3 secs Computing kpt #: 56 total cpu time spent up to now is 61.7 secs Computing kpt #: 57 total cpu time spent up to now is 62.1 secs Computing kpt #: 58 total cpu time spent up to now is 62.8 secs Computing kpt #: 59 total cpu time spent up to now is 63.3 secs Computing kpt #: 60 total cpu time spent up to now is 63.7 secs Computing kpt #: 61 total cpu time spent up to now is 64.2 secs Computing kpt #: 62 total cpu time spent up to now is 64.7 secs Computing kpt #: 63 total cpu time spent up to now is 65.1 secs Computing kpt #: 64 total cpu time spent up to now is 65.7 secs Computing kpt #: 65 total cpu time spent up to now is 66.2 secs Computing kpt #: 66 total cpu time spent up to now is 66.6 secs Computing kpt #: 67 total cpu time spent up to now is 67.2 secs Computing kpt #: 68 total cpu time spent up to now is 67.7 secs Computing kpt #: 69 total cpu time spent up to now is 68.1 secs Computing kpt #: 70 total cpu time spent up to now is 68.6 secs Computing kpt #: 71 total cpu time spent up to now is 69.1 secs Computing kpt #: 72 total cpu time spent up to now is 69.6 secs Computing kpt #: 73 total cpu time spent up to now is 70.2 secs Computing kpt #: 74 total cpu time spent up to now is 70.8 secs Computing kpt #: 75 total cpu time spent up to now is 71.3 secs Computing kpt #: 76 total cpu time spent up to now is 71.8 secs Computing kpt #: 77 total cpu time spent up to now is 72.4 secs Computing kpt #: 78 total cpu time spent up to now is 72.8 secs Computing kpt #: 79 total cpu time spent up to now is 73.2 secs Computing kpt #: 80 total cpu time spent up to now is 73.7 secs Computing kpt #: 81 total cpu time spent up to now is 74.1 secs Computing kpt #: 82 total cpu time spent up to now is 74.6 secs Computing kpt #: 83 total cpu time spent up to now is 75.1 secs Computing kpt #: 84 total cpu time spent up to now is 75.5 secs Computing kpt #: 85 total cpu time spent up to now is 75.9 secs Computing kpt #: 86 total cpu time spent up to now is 76.3 secs Computing kpt #: 87 total cpu time spent up to now is 76.9 secs Computing kpt #: 88 total cpu time spent up to now is 77.7 secs Computing kpt #: 89 total cpu time spent up to now is 78.2 secs Computing kpt #: 90 total cpu time spent up to now is 78.7 secs Computing kpt #: 91 total cpu time spent up to now is 79.1 secs Computing kpt #: 92 total cpu time spent up to now is 79.6 secs Computing kpt #: 93 total cpu time spent up to now is 80.0 secs Computing kpt #: 94 total cpu time spent up to now is 80.4 secs Computing kpt #: 95 total cpu time spent up to now is 81.0 secs Computing kpt #: 96 total cpu time spent up to now is 81.4 secs Computing kpt #: 97 total cpu time spent up to now is 81.8 secs Computing kpt #: 98 total cpu time spent up to now is 82.2 secs Computing kpt #: 99 total cpu time spent up to now is 82.7 secs Computing kpt #: 100 total cpu time spent up to now is 83.1 secs Computing kpt #: 101 total cpu time spent up to now is 83.5 secs Computing kpt #: 102 total cpu time spent up to now is 83.9 secs Computing kpt #: 103 total cpu time spent up to now is 84.4 secs Computing kpt #: 104 total cpu time spent up to now is 85.3 secs Computing kpt #: 105 total cpu time spent up to now is 85.7 secs Computing kpt #: 106 total cpu time spent up to now is 86.3 secs Computing kpt #: 107 total cpu time spent up to now is 86.6 secs Computing kpt #: 108 total cpu time spent up to now is 87.0 secs Computing kpt #: 109 total cpu time spent up to now is 87.4 secs Computing kpt #: 110 total cpu time spent up to now is 87.9 secs Computing kpt #: 111 total cpu time spent up to now is 88.3 secs Computing kpt #: 112 total cpu time spent up to now is 88.7 secs Computing kpt #: 113 total cpu time spent up to now is 89.2 secs Computing kpt #: 114 total cpu time spent up to now is 89.6 secs Computing kpt #: 115 total cpu time spent up to now is 90.0 secs Computing kpt #: 116 total cpu time spent up to now is 90.6 secs Computing kpt #: 117 total cpu time spent up to now is 91.0 secs Computing kpt #: 118 total cpu time spent up to now is 91.4 secs Computing kpt #: 119 total cpu time spent up to now is 91.7 secs Computing kpt #: 120 total cpu time spent up to now is 92.1 secs Computing kpt #: 121 total cpu time spent up to now is 92.5 secs Computing kpt #: 122 total cpu time spent up to now is 92.8 secs Computing kpt #: 123 total cpu time spent up to now is 93.2 secs Computing kpt #: 124 total cpu time spent up to now is 93.5 secs Computing kpt #: 125 total cpu time spent up to now is 93.9 secs Computing kpt #: 126 total cpu time spent up to now is 94.2 secs Computing kpt #: 127 total cpu time spent up to now is 94.6 secs Computing kpt #: 128 total cpu time spent up to now is 95.0 secs Computing kpt #: 129 total cpu time spent up to now is 95.4 secs Computing kpt #: 130 total cpu time spent up to now is 96.1 secs 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 97.0 secs Computing kpt #: 133 total cpu time spent up to now is 97.5 secs Computing kpt #: 134 total cpu time spent up to now is 97.9 secs Computing kpt #: 135 total cpu time spent up to now is 98.3 secs Computing kpt #: 136 total cpu time spent up to now is 98.9 secs Computing kpt #: 137 total cpu time spent up to now is 99.4 secs Computing kpt #: 138 total cpu time spent up to now is 99.8 secs Computing kpt #: 139 total cpu time spent up to now is 100.4 secs Computing kpt #: 140 total cpu time spent up to now is 101.1 secs Computing kpt #: 141 total cpu time spent up to now is 101.5 secs Computing kpt #: 142 total cpu time spent up to now is 102.0 secs Computing kpt #: 143 total cpu time spent up to now is 102.5 secs Computing kpt #: 144 total cpu time spent up to now is 103.3 secs Computing kpt #: 145 total cpu time spent up to now is 104.1 secs Computing kpt #: 146 total cpu time spent up to now is 105.0 secs Computing kpt #: 147 total cpu time spent up to now is 105.6 secs Computing kpt #: 148 total cpu time spent up to now is 106.4 secs Computing kpt #: 149 total cpu time spent up to now is 107.1 secs Computing kpt #: 150 total cpu time spent up to now is 107.8 secs Computing kpt #: 151 total cpu time spent up to now is 108.4 secs Computing kpt #: 152 total cpu time spent up to now is 109.0 secs Computing kpt #: 153 total cpu time spent up to now is 109.7 secs Computing kpt #: 154 total cpu time spent up to now is 110.3 secs Computing kpt #: 155 total cpu time spent up to now is 110.8 secs Computing kpt #: 156 total cpu time spent up to now is 111.2 secs Computing kpt #: 157 total cpu time spent up to now is 111.7 secs Computing kpt #: 158 total cpu time spent up to now is 112.1 secs Computing kpt #: 159 total cpu time spent up to now is 112.4 secs Computing kpt #: 160 total cpu time spent up to now is 112.8 secs Computing kpt #: 161 total cpu time spent up to now is 113.2 secs Computing kpt #: 162 total cpu time spent up to now is 113.5 secs Computing kpt #: 163 total cpu time spent up to now is 113.8 secs Computing kpt #: 164 total cpu time spent up to now is 114.3 secs Computing kpt #: 165 total cpu time spent up to now is 114.6 secs Computing kpt #: 166 total cpu time spent up to now is 114.9 secs Computing kpt #: 167 total cpu time spent up to now is 115.2 secs Computing kpt #: 168 total cpu time spent up to now is 115.6 secs Computing kpt #: 169 total cpu time spent up to now is 115.9 secs Computing kpt #: 170 total cpu time spent up to now is 116.3 secs Computing kpt #: 171 total cpu time spent up to now is 116.6 secs Computing kpt #: 172 total cpu time spent up to now is 116.9 secs Computing kpt #: 173 total cpu time spent up to now is 117.2 secs Computing kpt #: 174 total cpu time spent up to now is 117.5 secs Computing kpt #: 175 total cpu time spent up to now is 117.9 secs Computing kpt #: 176 total cpu time spent up to now is 118.1 secs Computing kpt #: 177 total cpu time spent up to now is 118.4 secs Computing kpt #: 178 total cpu time spent up to now is 118.8 secs Computing kpt #: 179 total cpu time spent up to now is 119.1 secs Computing kpt #: 180 total cpu time spent up to now is 119.5 secs Computing kpt #: 181 total cpu time spent up to now is 119.8 secs Computing kpt #: 182 total cpu time spent up to now is 120.2 secs Computing kpt #: 183 total cpu time spent up to now is 120.5 secs Computing kpt #: 184 total cpu time spent up to now is 120.8 secs Computing kpt #: 185 total cpu time spent up to now is 121.2 secs Computing kpt #: 186 total cpu time spent up to now is 121.5 secs Computing kpt #: 187 total cpu time spent up to now is 121.9 secs Computing kpt #: 188 total cpu time spent up to now is 122.3 secs Computing kpt #: 189 total cpu time spent up to now is 122.6 secs Computing kpt #: 190 total cpu time spent up to now is 122.8 secs Computing kpt #: 191 total cpu time spent up to now is 123.1 secs Computing kpt #: 192 total cpu time spent up to now is 123.4 secs Computing kpt #: 193 total cpu time spent up to now is 123.7 secs Computing kpt #: 194 total cpu time spent up to now is 124.0 secs Computing kpt #: 195 total cpu time spent up to now is 124.2 secs Computing kpt #: 196 total cpu time spent up to now is 124.5 secs Computing kpt #: 197 total cpu time spent up to now is 124.8 secs Computing kpt #: 198 total cpu time spent up to now is 125.1 secs Computing kpt #: 199 total cpu time spent up to now is 125.4 secs Computing kpt #: 200 total cpu time spent up to now is 126.1 secs Computing kpt #: 201 total cpu time spent up to now is 126.5 secs Computing kpt #: 202 total cpu time spent up to now is 126.7 secs Computing kpt #: 203 total cpu time spent up to now is 127.0 secs Computing kpt #: 204 total cpu time spent up to now is 127.3 secs Computing kpt #: 205 total cpu time spent up to now is 127.5 secs Computing kpt #: 206 total cpu time spent up to now is 127.8 secs Computing kpt #: 207 total cpu time spent up to now is 128.1 secs Computing kpt #: 208 total cpu time spent up to now is 128.4 secs Computing kpt #: 209 total cpu time spent up to now is 128.6 secs Computing kpt #: 210 total cpu time spent up to now is 128.9 secs Computing kpt #: 211 total cpu time spent up to now is 129.4 secs Computing kpt #: 212 total cpu time spent up to now is 129.6 secs Computing kpt #: 213 total cpu time spent up to now is 129.9 secs Computing kpt #: 214 total cpu time spent up to now is 130.2 secs Computing kpt #: 215 total cpu time spent up to now is 130.5 secs Computing kpt #: 216 total cpu time spent up to now is 130.9 secs Computing kpt #: 217 total cpu time spent up to now is 131.2 secs Computing kpt #: 218 total cpu time spent up to now is 131.5 secs Computing kpt #: 219 total cpu time spent up to now is 131.9 secs Computing kpt #: 220 total cpu time spent up to now is 132.3 secs Computing kpt #: 221 total cpu time spent up to now is 132.6 secs Computing kpt #: 222 total cpu time spent up to now is 132.9 secs Computing kpt #: 223 total cpu time spent up to now is 133.2 secs Computing kpt #: 224 total cpu time spent up to now is 133.5 secs Computing kpt #: 225 total cpu time spent up to now is 133.7 secs Computing kpt #: 226 total cpu time spent up to now is 134.0 secs Computing kpt #: 227 total cpu time spent up to now is 134.3 secs Computing kpt #: 228 total cpu time spent up to now is 134.6 secs Computing kpt #: 229 total cpu time spent up to now is 134.9 secs Computing kpt #: 230 total cpu time spent up to now is 135.2 secs Computing kpt #: 231 total cpu time spent up to now is 135.5 secs Computing kpt #: 232 total cpu time spent up to now is 135.8 secs Computing kpt #: 233 total cpu time spent up to now is 136.1 secs Computing kpt #: 234 total cpu time spent up to now is 136.4 secs Computing kpt #: 235 total cpu time spent up to now is 136.7 secs Computing kpt #: 236 total cpu time spent up to now is 137.2 secs Computing kpt #: 237 total cpu time spent up to now is 137.5 secs Computing kpt #: 238 total cpu time spent up to now is 138.0 secs Computing kpt #: 239 total cpu time spent up to now is 138.4 secs Computing kpt #: 240 total cpu time spent up to now is 138.8 secs Computing kpt #: 241 total cpu time spent up to now is 139.2 secs Computing kpt #: 242 total cpu time spent up to now is 139.6 secs Computing kpt #: 243 total cpu time spent up to now is 140.0 secs Computing kpt #: 244 total cpu time spent up to now is 140.4 secs Computing kpt #: 245 total cpu time spent up to now is 140.7 secs Computing kpt #: 246 total cpu time spent up to now is 141.1 secs Computing kpt #: 247 total cpu time spent up to now is 141.4 secs Computing kpt #: 248 total cpu time spent up to now is 141.8 secs Computing kpt #: 249 total cpu time spent up to now is 142.1 secs Computing kpt #: 250 total cpu time spent up to now is 142.5 secs Computing kpt #: 251 total cpu time spent up to now is 143.0 secs Computing kpt #: 252 total cpu time spent up to now is 143.4 secs Computing kpt #: 253 total cpu time spent up to now is 143.7 secs Computing kpt #: 254 total cpu time spent up to now is 144.1 secs Computing kpt #: 255 total cpu time spent up to now is 144.5 secs Computing kpt #: 256 total cpu time spent up to now is 144.8 secs Computing kpt #: 257 total cpu time spent up to now is 145.2 secs Computing kpt #: 258 total cpu time spent up to now is 145.5 secs Computing kpt #: 259 total cpu time spent up to now is 145.9 secs Computing kpt #: 260 total cpu time spent up to now is 146.2 secs Computing kpt #: 261 total cpu time spent up to now is 146.6 secs Computing kpt #: 262 total cpu time spent up to now is 146.9 secs Computing kpt #: 263 total cpu time spent up to now is 147.3 secs Computing kpt #: 264 total cpu time spent up to now is 147.6 secs Computing kpt #: 265 total cpu time spent up to now is 148.0 secs Computing kpt #: 266 total cpu time spent up to now is 148.3 secs Computing kpt #: 267 total cpu time spent up to now is 148.7 secs Computing kpt #: 268 total cpu time spent up to now is 149.0 secs Computing kpt #: 269 total cpu time spent up to now is 149.4 secs Computing kpt #: 270 total cpu time spent up to now is 149.9 secs Computing kpt #: 271 total cpu time spent up to now is 150.3 secs Computing kpt #: 272 total cpu time spent up to now is 150.7 secs Computing kpt #: 273 total cpu time spent up to now is 151.0 secs Computing kpt #: 274 total cpu time spent up to now is 151.4 secs Computing kpt #: 275 total cpu time spent up to now is 151.8 secs Computing kpt #: 276 total cpu time spent up to now is 152.1 secs Computing kpt #: 277 total cpu time spent up to now is 152.5 secs Computing kpt #: 278 total cpu time spent up to now is 152.9 secs Computing kpt #: 279 total cpu time spent up to now is 153.3 secs Computing kpt #: 280 total cpu time spent up to now is 153.7 secs Computing kpt #: 281 total cpu time spent up to now is 154.1 secs Computing kpt #: 282 total cpu time spent up to now is 154.5 secs Computing kpt #: 283 total cpu time spent up to now is 154.9 secs Computing kpt #: 284 total cpu time spent up to now is 155.4 secs Computing kpt #: 285 total cpu time spent up to now is 155.9 secs Computing kpt #: 286 total cpu time spent up to now is 156.4 secs Computing kpt #: 287 total cpu time spent up to now is 156.8 secs Computing kpt #: 288 total cpu time spent up to now is 157.2 secs Computing kpt #: 289 total cpu time spent up to now is 157.6 secs Computing kpt #: 290 total cpu time spent up to now is 158.1 secs Computing kpt #: 291 total cpu time spent up to now is 158.6 secs Computing kpt #: 292 total cpu time spent up to now is 159.0 secs Computing kpt #: 293 total cpu time spent up to now is 159.4 secs Computing kpt #: 294 total cpu time spent up to now is 159.8 secs Computing kpt #: 295 total cpu time spent up to now is 160.2 secs Computing kpt #: 296 total cpu time spent up to now is 160.6 secs Computing kpt #: 297 total cpu time spent up to now is 161.0 secs Computing kpt #: 298 total cpu time spent up to now is 161.5 secs Computing kpt #: 299 total cpu time spent up to now is 162.1 secs Computing kpt #: 300 total cpu time spent up to now is 162.5 secs Computing kpt #: 301 total cpu time spent up to now is 162.9 secs Computing kpt #: 302 total cpu time spent up to now is 163.3 secs Computing kpt #: 303 total cpu time spent up to now is 163.7 secs Computing kpt #: 304 total cpu time spent up to now is 164.2 secs Computing kpt #: 305 total cpu time spent up to now is 164.7 secs Computing kpt #: 306 total cpu time spent up to now is 165.1 secs Computing kpt #: 307 total cpu time spent up to now is 165.6 secs Computing kpt #: 308 total cpu time spent up to now is 166.0 secs Computing kpt #: 309 total cpu time spent up to now is 166.5 secs Computing kpt #: 310 total cpu time spent up to now is 167.0 secs Computing kpt #: 311 total cpu time spent up to now is 167.5 secs Computing kpt #: 312 total cpu time spent up to now is 168.0 secs Computing kpt #: 313 total cpu time spent up to now is 168.5 secs Computing kpt #: 314 total cpu time spent up to now is 169.0 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 169.9 secs Computing kpt #: 317 total cpu time spent up to now is 170.3 secs Computing kpt #: 318 total cpu time spent up to now is 170.6 secs Computing kpt #: 319 total cpu time spent up to now is 171.0 secs Computing kpt #: 320 total cpu time spent up to now is 171.3 secs Computing kpt #: 321 total cpu time spent up to now is 171.7 secs Computing kpt #: 322 total cpu time spent up to now is 172.0 secs Computing kpt #: 323 total cpu time spent up to now is 172.4 secs Computing kpt #: 324 total cpu time spent up to now is 172.8 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 173.6 secs Computing kpt #: 327 total cpu time spent up to now is 174.0 secs Computing kpt #: 328 total cpu time spent up to now is 174.5 secs Computing kpt #: 329 total cpu time spent up to now is 174.8 secs Computing kpt #: 330 total cpu time spent up to now is 175.2 secs Computing kpt #: 331 total cpu time spent up to now is 175.5 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 176.4 secs Computing kpt #: 335 total cpu time spent up to now is 176.8 secs Computing kpt #: 336 total cpu time spent up to now is 177.1 secs Computing kpt #: 337 total cpu time spent up to now is 177.4 secs Computing kpt #: 338 total cpu time spent up to now is 177.7 secs Computing kpt #: 339 total cpu time spent up to now is 178.0 secs Computing kpt #: 340 total cpu time spent up to now is 178.4 secs Computing kpt #: 341 total cpu time spent up to now is 178.7 secs Computing kpt #: 342 total cpu time spent up to now is 179.1 secs Computing kpt #: 343 total cpu time spent up to now is 179.5 secs Computing kpt #: 344 total cpu time spent up to now is 179.9 secs Computing kpt #: 345 total cpu time spent up to now is 180.3 secs Computing kpt #: 346 total cpu time spent up to now is 180.6 secs Computing kpt #: 347 total cpu time spent up to now is 181.0 secs Computing kpt #: 348 total cpu time spent up to now is 181.3 secs Computing kpt #: 349 total cpu time spent up to now is 181.6 secs Computing kpt #: 350 total cpu time spent up to now is 181.9 secs Computing kpt #: 351 total cpu time spent up to now is 182.2 secs Computing kpt #: 352 total cpu time spent up to now is 182.5 secs Computing kpt #: 353 total cpu time spent up to now is 182.8 secs Computing kpt #: 354 total cpu time spent up to now is 183.1 secs Computing kpt #: 355 total cpu time spent up to now is 183.4 secs Computing kpt #: 356 total cpu time spent up to now is 183.7 secs Computing kpt #: 357 total cpu time spent up to now is 184.0 secs Computing kpt #: 358 total cpu time spent up to now is 184.4 secs Computing kpt #: 359 total cpu time spent up to now is 184.7 secs Computing kpt #: 360 total cpu time spent up to now is 185.0 secs Computing kpt #: 361 total cpu time spent up to now is 185.4 secs Computing kpt #: 362 total cpu time spent up to now is 185.8 secs Computing kpt #: 363 total cpu time spent up to now is 186.1 secs Computing kpt #: 364 total cpu time spent up to now is 186.5 secs Computing kpt #: 365 total cpu time spent up to now is 186.9 secs Computing kpt #: 366 total cpu time spent up to now is 187.2 secs Computing kpt #: 367 total cpu time spent up to now is 187.6 secs Computing kpt #: 368 total cpu time spent up to now is 187.9 secs Computing kpt #: 369 total cpu time spent up to now is 188.3 secs Computing kpt #: 370 total cpu time spent up to now is 188.6 secs Computing kpt #: 371 total cpu time spent up to now is 189.0 secs Computing kpt #: 372 total cpu time spent up to now is 189.3 secs Computing kpt #: 373 total cpu time spent up to now is 189.7 secs Computing kpt #: 374 total cpu time spent up to now is 190.0 secs Computing kpt #: 375 total cpu time spent up to now is 190.4 secs Computing kpt #: 376 total cpu time spent up to now is 190.7 secs Computing kpt #: 377 total cpu time spent up to now is 191.1 secs Computing kpt #: 378 total cpu time spent up to now is 191.6 secs Computing kpt #: 379 total cpu time spent up to now is 192.1 secs Computing kpt #: 380 total cpu time spent up to now is 192.5 secs Computing kpt #: 381 total cpu time spent up to now is 192.8 secs Computing kpt #: 382 total cpu time spent up to now is 193.1 secs Computing kpt #: 383 total cpu time spent up to now is 193.5 secs Computing kpt #: 384 total cpu time spent up to now is 193.9 secs Computing kpt #: 385 total cpu time spent up to now is 194.2 secs Computing kpt #: 386 total cpu time spent up to now is 194.6 secs Computing kpt #: 387 total cpu time spent up to now is 194.9 secs Computing kpt #: 388 total cpu time spent up to now is 195.3 secs Computing kpt #: 389 total cpu time spent up to now is 195.6 secs Computing kpt #: 390 total cpu time spent up to now is 196.0 secs Computing kpt #: 391 total cpu time spent up to now is 196.4 secs Computing kpt #: 392 total cpu time spent up to now is 196.8 secs Computing kpt #: 393 total cpu time spent up to now is 197.2 secs Computing kpt #: 394 total cpu time spent up to now is 197.7 secs Computing kpt #: 395 total cpu time spent up to now is 198.1 secs Computing kpt #: 396 total cpu time spent up to now is 198.6 secs Computing kpt #: 397 total cpu time spent up to now is 199.1 secs Computing kpt #: 398 total cpu time spent up to now is 199.7 secs Computing kpt #: 399 total cpu time spent up to now is 200.2 secs Computing kpt #: 400 total cpu time spent up to now is 200.7 secs ethr = 6.25E-11, avg # of iterations = 24.5 total cpu time spent up to now is 200.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2361 PWs) bands (ev): -21.3320 -21.3320 -14.5222 -14.5222 -7.1466 -7.1466 -4.6292 -4.6292 -4.4698 -4.4698 -4.4523 -4.4523 -1.0559 -1.0559 -1.0094 -1.0094 4.0425 4.0425 4.0672 4.0672 5.2141 5.2141 8.3020 8.3020 k = 0.0071-0.0083 0.0069 ( 2361 PWs) bands (ev): -21.3319 -21.3319 -14.5222 -14.5222 -7.1465 -7.1465 -4.6309 -4.6290 -4.4709 -4.4690 -4.4525 -4.4525 -1.0560 -1.0560 -1.0095 -1.0095 4.0422 4.0425 4.0671 4.0671 5.2177 5.2183 8.3011 8.3013 k = 0.0142-0.0166 0.0138 ( 2361 PWs) bands (ev): -21.3318 -21.3318 -14.5220 -14.5219 -7.1464 -7.1464 -4.6341 -4.6304 -4.4722 -4.4686 -4.4530 -4.4529 -1.0563 -1.0562 -1.0098 -1.0098 4.0414 4.0421 4.0670 4.0671 5.2291 5.2303 8.2986 8.2991 k = 0.0213-0.0249 0.0207 ( 2365 PWs) bands (ev): -21.3317 -21.3317 -14.5216 -14.5216 -7.1461 -7.1461 -4.6387 -4.6333 -4.4738 -4.4687 -4.4538 -4.4534 -1.0568 -1.0567 -1.0102 -1.0102 4.0396 4.0406 4.0677 4.0679 5.2481 5.2498 8.2946 8.2953 k = 0.0284-0.0332 0.0276 ( 2367 PWs) bands (ev): -21.3315 -21.3315 -14.5211 -14.5211 -7.1457 -7.1457 -4.6447 -4.6376 -4.4757 -4.4695 -4.4550 -4.4541 -1.0575 -1.0574 -1.0109 -1.0109 4.0363 4.0376 4.0699 4.0702 5.2742 5.2765 8.2890 8.2900 k = 0.0355-0.0415 0.0345 ( 2365 PWs) bands (ev): -21.3312 -21.3312 -14.5204 -14.5204 -7.1452 -7.1452 -4.6518 -4.6433 -4.4780 -4.4711 -4.4565 -4.4549 -1.0585 -1.0583 -1.0116 -1.0116 4.0316 4.0332 4.0739 4.0742 5.3071 5.3099 8.2820 8.2832 k = 0.0426-0.0498 0.0414 ( 2363 PWs) bands (ev): -21.3308 -21.3308 -14.5196 -14.5196 -7.1446 -7.1446 -4.6600 -4.6503 -4.4807 -4.4734 -4.4585 -4.4559 -1.0596 -1.0594 -1.0124 -1.0123 4.0259 4.0278 4.0796 4.0799 5.3463 5.3496 8.2737 8.2751 k = 0.0498-0.0581 0.0484 ( 2365 PWs) bands (ev): -21.3304 -21.3304 -14.5187 -14.5187 -7.1438 -7.1438 -4.6692 -4.6584 -4.4839 -4.4765 -4.4608 -4.4573 -1.0611 -1.0609 -1.0131 -1.0131 4.0199 4.0219 4.0868 4.0871 5.3911 5.3949 8.2640 8.2657 k = 0.0569-0.0664 0.0553 ( 2361 PWs) bands (ev): -21.3299 -21.3299 -14.5176 -14.5176 -7.1430 -7.1430 -4.6792 -4.6675 -4.4877 -4.4803 -4.4637 -4.4592 -1.0628 -1.0626 -1.0138 -1.0138 4.0140 4.0162 4.0953 4.0955 5.4411 5.4454 8.2532 8.2552 k = 0.0640-0.0747 0.0622 ( 2362 PWs) bands (ev): -21.3294 -21.3294 -14.5164 -14.5163 -7.1420 -7.1419 -4.6900 -4.6774 -4.4920 -4.4848 -4.4672 -4.4616 -1.0649 -1.0647 -1.0144 -1.0143 4.0086 4.0108 4.1049 4.1052 5.4958 5.5005 8.2413 8.2436 k = 0.0711-0.0829 0.0691 ( 2368 PWs) bands (ev): -21.3288 -21.3288 -14.5151 -14.5150 -7.1408 -7.1408 -4.7015 -4.6882 -4.4969 -4.4898 -4.4712 -4.4648 -1.0674 -1.0671 -1.0147 -1.0146 4.0040 4.0063 4.1157 4.1159 5.5545 5.5598 8.2285 8.2312 k = 0.0782-0.0912 0.0760 ( 2368 PWs) bands (ev): -21.3282 -21.3282 -14.5136 -14.5135 -7.1396 -7.1395 -4.7136 -4.6997 -4.5024 -4.4954 -4.4760 -4.4688 -1.0703 -1.0700 -1.0147 -1.0146 4.0004 4.0028 4.1274 4.1277 5.6168 5.6226 8.2150 8.2180 k = 0.0853-0.0995 0.0829 ( 2370 PWs) bands (ev): -21.3275 -21.3275 -14.5120 -14.5118 -7.1381 -7.1381 -4.7263 -4.7117 -4.5085 -4.5016 -4.4814 -4.4736 -1.0735 -1.0733 -1.0144 -1.0142 3.9982 4.0007 4.1401 4.1404 5.6823 5.6885 8.2010 8.2043 k = 0.0924-0.1078 0.0898 ( 2362 PWs) bands (ev): -21.3268 -21.3268 -14.5102 -14.5101 -7.1365 -7.1365 -4.7393 -4.7243 -4.5152 -4.5083 -4.4876 -4.4792 -1.0772 -1.0770 -1.0137 -1.0135 3.9974 3.9999 4.1537 4.1539 5.7504 5.7572 8.1867 8.1904 k = 0.0995-0.1161 0.0967 ( 2362 PWs) bands (ev): -21.3260 -21.3260 -14.5083 -14.5082 -7.1348 -7.1347 -4.7528 -4.7373 -4.5224 -4.5154 -4.4946 -4.4858 -1.0813 -1.0811 -1.0127 -1.0124 3.9981 4.0006 4.1681 4.1683 5.8208 5.8281 8.1722 8.1763 k = 0.1066-0.1244 0.1036 ( 2368 PWs) bands (ev): -21.3252 -21.3252 -14.5063 -14.5062 -7.1329 -7.1328 -4.7666 -4.7507 -4.5301 -4.5231 -4.5024 -4.4933 -1.0858 -1.0856 -1.0112 -1.0109 4.0004 4.0030 4.1832 4.1834 5.8929 5.9007 8.1579 8.1625 k = 0.1137-0.1327 0.1105 ( 2372 PWs) bands (ev): -21.3243 -21.3243 -14.5042 -14.5040 -7.1308 -7.1307 -4.7807 -4.7645 -4.5385 -4.5312 -4.5109 -4.5017 -1.0907 -1.0905 -1.0093 -1.0090 4.0044 4.0070 4.1989 4.1991 5.9663 5.9747 8.1441 8.1490 k = 0.1208-0.1410 0.1174 ( 2369 PWs) bands (ev): -21.3234 -21.3234 -14.5019 -14.5018 -7.1285 -7.1284 -4.7950 -4.7785 -4.5473 -4.5397 -4.5202 -4.5110 -1.0959 -1.0957 -1.0071 -1.0067 4.0100 4.0126 4.2152 4.2154 6.0406 6.0496 8.1310 8.1364 k = 0.1279-0.1493 0.1243 ( 2371 PWs) bands (ev): -21.3224 -21.3224 -14.4995 -14.4994 -7.1260 -7.1260 -4.8095 -4.7928 -4.5567 -4.5487 -4.5301 -4.5211 -1.1015 -1.1013 -1.0045 -1.0041 4.0172 4.0198 4.2321 4.2323 6.1153 6.1249 8.1189 8.1248 k = 0.1350-0.1576 0.1312 ( 2369 PWs) bands (ev): -21.3214 -21.3214 -14.4971 -14.4969 -7.1234 -7.1233 -4.8242 -4.8072 -4.5666 -4.5580 -4.5408 -4.5321 -1.1073 -1.1071 -1.0017 -1.0012 4.0261 4.0287 4.2494 4.2495 6.1899 6.2002 8.1083 8.1146 k = 0.1422-0.1659 0.1382 ( 2369 PWs) bands (ev): -21.3204 -21.3204 -14.4945 -14.4943 -7.1205 -7.1205 -4.8390 -4.8218 -4.5771 -4.5678 -4.5519 -4.5438 -1.1134 -1.1132 -0.9986 -0.9981 4.0364 4.0390 4.2670 4.2672 6.2640 6.2749 8.0994 8.1063 k = 0.1493-0.1742 0.1451 ( 2368 PWs) bands (ev): -21.3194 -21.3194 -14.4918 -14.4916 -7.1175 -7.1174 -4.8539 -4.8365 -4.5882 -4.5779 -4.5636 -4.5563 -1.1198 -1.1196 -0.9954 -0.9948 4.0482 4.0508 4.2850 4.2852 6.3369 6.3485 8.0927 8.1001 k = 0.1564-0.1825 0.1520 ( 2361 PWs) bands (ev): -21.3183 -21.3183 -14.4890 -14.4889 -7.1142 -7.1142 -4.8688 -4.8512 -4.5999 -4.5883 -4.5756 -4.5694 -1.1263 -1.1261 -0.9920 -0.9915 4.0614 4.0639 4.3032 4.3034 6.4082 6.4204 8.0887 8.0966 k = 0.1635-0.1908 0.1589 ( 2359 PWs) bands (ev): -21.3172 -21.3172 -14.4862 -14.4860 -7.1108 -7.1107 -4.8837 -4.8660 -4.6121 -4.5991 -4.5879 -4.5831 -1.1330 -1.1329 -0.9887 -0.9881 4.0759 4.0784 4.3216 4.3218 6.4773 6.4900 8.0877 8.0961 k = 0.1706-0.1991 0.1658 ( 2357 PWs) bands (ev): -21.3161 -21.3161 -14.4832 -14.4831 -7.1071 -7.1071 -4.8985 -4.8808 -4.6251 -4.6102 -4.6004 -4.5973 -1.1399 -1.1397 -0.9854 -0.9848 4.0915 4.0941 4.3402 4.3403 6.5435 6.5568 8.0903 8.0991 k = 0.1777-0.2074 0.1727 ( 2357 PWs) bands (ev): -21.3150 -21.3150 -14.4802 -14.4800 -7.1033 -7.1032 -4.9132 -4.8955 -4.6385 -4.6217 -4.6130 -4.6119 -1.1469 -1.1467 -0.9823 -0.9817 4.1083 4.1108 4.3587 4.3589 6.6063 6.6201 8.0968 8.1060 k = 0.1848-0.2157 0.1796 ( 2357 PWs) bands (ev): -21.3138 -21.3138 -14.4771 -14.4769 -7.0993 -7.0992 -4.9279 -4.9101 -4.6526 -4.6336 -4.6267 -4.6256 -1.1540 -1.1539 -0.9794 -0.9788 4.1262 4.1286 4.3773 4.3775 6.6650 6.6793 8.1078 8.1172 k = 0.1919-0.2240 0.1865 ( 2362 PWs) bands (ev): -21.3127 -21.3127 -14.4740 -14.4738 -7.0950 -7.0949 -4.9423 -4.9245 -4.6671 -4.6463 -4.6412 -4.6384 -1.1612 -1.1611 -0.9768 -0.9763 4.1450 4.1474 4.3958 4.3960 6.7193 6.7339 8.1235 8.1330 k = 0.1990-0.2323 0.1934 ( 2362 PWs) bands (ev): -21.3116 -21.3115 -14.4708 -14.4706 -7.0906 -7.0905 -4.9565 -4.9388 -4.6820 -4.6604 -4.6548 -4.6511 -1.1684 -1.1684 -0.9748 -0.9742 4.1646 4.1669 4.4143 4.4144 6.7686 6.7834 8.1442 8.1538 k = 0.2061-0.2405 0.2003 ( 2366 PWs) bands (ev): -21.3104 -21.3104 -14.4675 -14.4674 -7.0860 -7.0859 -4.9704 -4.9528 -4.6972 -4.6758 -4.6677 -4.6640 -1.1758 -1.1757 -0.9732 -0.9727 4.1850 4.1873 4.4325 4.4327 6.8126 6.8274 8.1700 8.1795 k = 0.2132-0.2488 0.2072 ( 2353 PWs) bands (ev): -21.3092 -21.3092 -14.4643 -14.4641 -7.0812 -7.0811 -4.9840 -4.9665 -4.7125 -4.6915 -4.6803 -4.6768 -1.1831 -1.1830 -0.9723 -0.9718 4.2061 4.2084 4.4506 4.4508 6.8511 6.8659 8.2009 8.2102 k = 0.2203-0.2571 0.2141 ( 2353 PWs) bands (ev): -21.3081 -21.3081 -14.4610 -14.4608 -7.0763 -7.0762 -4.9973 -4.9799 -4.7280 -4.7075 -4.6929 -4.6898 -1.1904 -1.1904 -0.9722 -0.9717 4.2278 4.2301 4.4685 4.4687 6.8842 6.8986 8.2368 8.2458 k = 0.2274-0.2654 0.2210 ( 2355 PWs) bands (ev): -21.3069 -21.3069 -14.4576 -14.4575 -7.0712 -7.0711 -5.0101 -4.9929 -4.7435 -4.7236 -4.7056 -4.7028 -1.1978 -1.1977 -0.9729 -0.9725 4.2501 4.2523 4.4861 4.4863 6.9118 6.9259 8.2773 8.2858 k = 0.2346-0.2737 0.2280 ( 2357 PWs) bands (ev): -21.3058 -21.3058 -14.4543 -14.4541 -7.0659 -7.0658 -5.0224 -5.0054 -4.7590 -4.7396 -4.7184 -4.7158 -1.2051 -1.2050 -0.9745 -0.9741 4.2729 4.2751 4.5035 4.5036 6.9343 6.9478 8.3220 8.3298 k = 0.2417-0.2820 0.2349 ( 2358 PWs) bands (ev): -21.3047 -21.3047 -14.4510 -14.4508 -7.0605 -7.0605 -5.0342 -5.0175 -4.7745 -4.7555 -4.7313 -4.7289 -1.2124 -1.2123 -0.9771 -0.9768 4.2962 4.2983 4.5205 4.5207 6.9519 6.9649 8.3702 8.3775 k = 0.2488-0.2903 0.2418 ( 2364 PWs) bands (ev): -21.3036 -21.3036 -14.4477 -14.4475 -7.0550 -7.0550 -5.0453 -5.0289 -4.7897 -4.7713 -4.7442 -4.7420 -1.2196 -1.2195 -0.9807 -0.9805 4.3199 4.3219 4.5372 4.5374 6.9652 6.9775 8.4216 8.4282 k = 0.2559-0.2986 0.2487 ( 2360 PWs) bands (ev): -21.3025 -21.3025 -14.4444 -14.4442 -7.0494 -7.0494 -5.0559 -5.0398 -4.8048 -4.7869 -4.7572 -4.7552 -1.2267 -1.2267 -0.9854 -0.9853 4.3440 4.3460 4.5536 4.5538 6.9744 6.9861 8.4754 8.4814 k = 0.2630-0.3069 0.2556 ( 2360 PWs) bands (ev): -21.3014 -21.3014 -14.4411 -14.4409 -7.0437 -7.0437 -5.0657 -5.0500 -4.8196 -4.8022 -4.7702 -4.7683 -1.2337 -1.2337 -0.9913 -0.9912 4.3684 4.3703 4.5697 4.5698 6.9802 6.9911 8.5312 8.5365 k = 0.2701-0.3152 0.2625 ( 2362 PWs) bands (ev): -21.3004 -21.3004 -14.4379 -14.4377 -7.0380 -7.0379 -5.0748 -5.0594 -4.8342 -4.8174 -4.7832 -4.7814 -1.2406 -1.2406 -0.9984 -0.9983 4.3931 4.3949 4.5853 4.5855 6.9828 6.9931 8.5884 8.5932 k = 0.2772-0.3235 0.2694 ( 2362 PWs) bands (ev): -21.2994 -21.2994 -14.4347 -14.4345 -7.0321 -7.0321 -5.0832 -5.0681 -4.8486 -4.8322 -4.7962 -4.7945 -1.2474 -1.2474 -1.0066 -1.0066 4.4180 4.4198 4.6007 4.6008 6.9828 6.9924 8.6467 8.6510 k = 0.2843-0.3318 0.2763 ( 2365 PWs) bands (ev): -21.2984 -21.2984 -14.4316 -14.4314 -7.0262 -7.0262 -5.0906 -5.0760 -4.8626 -4.8467 -4.8091 -4.8075 -1.2541 -1.2541 -1.0160 -1.0160 4.4431 4.4449 4.6156 4.6158 6.9805 6.9894 8.7057 8.7096 k = 0.2914-0.3401 0.2832 ( 2360 PWs) bands (ev): -21.2974 -21.2974 -14.4285 -14.4284 -7.0203 -7.0202 -5.0973 -5.0830 -4.8762 -4.8609 -4.8220 -4.8205 -1.2605 -1.2605 -1.0266 -1.0265 4.4684 4.4700 4.6303 4.6304 6.9764 6.9846 8.7650 8.7685 k = 0.2985-0.3484 0.2901 ( 2354 PWs) bands (ev): -21.2965 -21.2965 -14.4255 -14.4254 -7.0143 -7.0143 -5.1030 -5.0891 -4.8896 -4.8747 -4.8348 -4.8334 -1.2668 -1.2668 -1.0383 -1.0381 4.4937 4.4953 4.6446 4.6447 6.9707 6.9783 8.8243 8.8275 k = 0.3056-0.3567 0.2970 ( 2354 PWs) bands (ev): -21.2956 -21.2955 -14.4226 -14.4225 -7.0083 -7.0082 -5.1078 -5.0943 -4.9026 -4.8882 -4.8476 -4.8462 -1.2730 -1.2729 -1.0510 -1.0508 4.5191 4.5206 4.6585 4.6587 6.9638 6.9708 8.8833 8.8864 k = 0.3127-0.3650 0.3039 ( 2354 PWs) bands (ev): -21.2947 -21.2947 -14.4199 -14.4197 -7.0022 -7.0022 -5.1117 -5.0986 -4.9152 -4.9014 -4.8602 -4.8589 -1.2789 -1.2788 -1.0647 -1.0644 4.5443 4.5458 4.6722 4.6723 6.9560 6.9625 8.9418 8.9447 k = 0.3198-0.3733 0.3108 ( 2350 PWs) bands (ev): -21.2939 -21.2939 -14.4172 -14.4170 -6.9962 -6.9962 -5.1146 -5.1020 -4.9275 -4.9142 -4.8727 -4.8715 -1.2846 -1.2845 -1.0792 -1.0789 4.5694 4.5708 4.6855 4.6857 6.9477 6.9536 8.9995 9.0023 k = 0.3270-0.3816 0.3178 ( 2354 PWs) bands (ev): -21.2931 -21.2931 -14.4146 -14.4145 -6.9902 -6.9902 -5.1166 -5.1044 -4.9394 -4.9266 -4.8851 -4.8839 -1.2900 -1.2900 -1.0946 -1.0942 4.5942 4.5955 4.6986 4.6988 6.9390 6.9444 9.0560 9.0588 k = 0.3341-0.3898 0.3247 ( 2350 PWs) bands (ev): -21.2923 -21.2923 -14.4121 -14.4120 -6.9841 -6.9841 -5.1177 -5.1059 -4.9510 -4.9386 -4.8973 -4.8962 -1.2952 -1.2952 -1.1106 -1.1102 4.6186 4.6199 4.7114 4.7116 6.9303 6.9353 9.1110 9.1138 k = 0.3412-0.3981 0.3316 ( 2346 PWs) bands (ev): -21.2916 -21.2916 -14.4098 -14.4097 -6.9781 -6.9781 -5.1178 -5.1064 -4.9623 -4.9503 -4.9093 -4.9082 -1.3002 -1.3001 -1.1271 -1.1267 4.6425 4.6437 4.7240 4.7241 6.9219 6.9264 9.1641 9.1669 k = 0.3483-0.4064 0.3385 ( 2348 PWs) bands (ev): -21.2909 -21.2909 -14.4076 -14.4075 -6.9720 -6.9720 -5.1171 -5.1060 -4.9732 -4.9617 -4.9212 -4.9201 -1.3049 -1.3048 -1.1440 -1.1436 4.6658 4.6669 4.7364 4.7365 6.9139 6.9179 9.2148 9.2177 k = 0.3554-0.4147 0.3454 ( 2351 PWs) bands (ev): -21.2903 -21.2903 -14.4056 -14.4055 -6.9659 -6.9659 -5.1154 -5.1048 -4.9838 -4.9727 -4.9328 -4.9317 -1.3093 -1.3092 -1.1611 -1.1607 4.6883 4.6894 4.7486 4.7487 6.9066 6.9102 9.2626 9.2656 k = 0.3625-0.4230 0.3523 ( 2351 PWs) bands (ev): -21.2897 -21.2897 -14.4037 -14.4036 -6.9598 -6.9598 -5.1130 -5.1027 -4.9941 -4.9834 -4.9441 -4.9431 -1.3135 -1.3134 -1.1783 -1.1779 4.7099 4.7109 4.7606 4.7608 6.9002 6.9034 9.3070 9.3100 k = 0.3696-0.4313 0.3592 ( 2351 PWs) bands (ev): -21.2892 -21.2892 -14.4020 -14.4019 -6.9536 -6.9536 -5.1098 -5.0998 -5.0041 -4.9937 -4.9553 -4.9543 -1.3174 -1.3173 -1.1954 -1.1950 4.7304 4.7313 4.7727 4.7728 6.8949 6.8977 9.3472 9.3503 k = 0.3767-0.4396 0.3661 ( 2347 PWs) bands (ev): -21.2887 -21.2887 -14.4004 -14.4004 -6.9475 -6.9475 -5.1059 -5.0961 -5.0139 -5.0038 -4.9661 -4.9652 -1.3211 -1.3210 -1.2122 -1.2119 4.7496 4.7503 4.7847 4.7848 6.8908 6.8932 9.3788 9.3811 k = 0.3838-0.4479 0.3730 ( 2347 PWs) bands (ev): -21.2883 -21.2883 -14.3990 -14.3990 -6.9412 -6.9412 -5.1013 -5.0918 -5.0234 -5.0135 -4.9767 -4.9758 -1.3246 -1.3245 -1.2285 -1.2282 4.7672 4.7679 4.7968 4.7969 6.8881 6.8902 9.3850 9.3854 k = 0.3909-0.4562 0.3799 ( 2345 PWs) bands (ev): -21.2879 -21.2879 -14.3978 -14.3978 -6.9349 -6.9349 -5.0963 -5.0868 -5.0326 -5.0228 -4.9869 -4.9861 -1.3280 -1.3278 -1.2442 -1.2439 4.7833 4.7839 4.8091 4.8091 6.8869 6.8887 9.3893 9.3895 k = 0.3980-0.4645 0.3868 ( 2351 PWs) bands (ev): -21.2876 -21.2876 -14.3968 -14.3967 -6.9285 -6.9285 -5.0909 -5.0813 -5.0416 -5.0316 -4.9968 -4.9961 -1.3312 -1.3311 -1.2588 -1.2586 4.7977 4.7982 4.8214 4.8214 6.8874 6.8888 9.3951 9.3952 k = 0.4051-0.4728 0.3937 ( 2349 PWs) bands (ev): -21.2872 -21.2872 -14.3959 -14.3959 -6.9220 -6.9220 -5.0856 -5.0755 -5.0501 -5.0397 -5.0063 -5.0056 -1.3345 -1.3343 -1.2723 -1.2721 4.8107 4.8110 4.8335 4.8335 6.8895 6.8906 9.4024 9.4025 k = 0.4122-0.4811 0.4006 ( 2355 PWs) bands (ev): -21.2870 -21.2870 -14.3952 -14.3952 -6.9154 -6.9154 -5.0812 -5.0707 -5.0572 -5.0464 -5.0154 -5.0148 -1.3379 -1.3378 -1.2843 -1.2842 4.8224 4.8226 4.8450 4.8450 6.8933 6.8941 9.4113 9.4114 k = 0.4194-0.4894 0.4076 ( 2355 PWs) bands (ev): -21.2868 -21.2868 -14.3947 -14.3947 -6.9087 -6.9087 -5.0794 -5.0724 -5.0574 -5.0500 -5.0239 -5.0234 -1.3417 -1.3416 -1.2944 -1.2944 4.8331 4.8332 4.8558 4.8558 6.8989 6.8995 9.4216 9.4217 k = 0.4265-0.4977 0.4145 ( 2361 PWs) bands (ev): -21.2866 -21.2866 -14.3944 -14.3944 -6.9018 -6.9018 -5.0821 -5.0798 -5.0520 -5.0495 -5.0313 -5.0310 -1.3460 -1.3459 -1.3025 -1.3025 4.8428 4.8429 4.8656 4.8656 6.9063 6.9066 9.4332 9.4333 k = 0.4336-0.5060 0.4214 ( 2363 PWs) bands (ev): -21.2865 -21.2865 -14.3943 -14.3943 -6.8948 -6.8948 -5.0883 -5.0883 -5.0485 -5.0485 -5.0349 -5.0349 -1.3507 -1.3507 -1.3085 -1.3085 4.8517 4.8517 4.8744 4.8744 6.9155 6.9155 9.4429 9.4429 k = 0.4336-0.5060 0.4214 ( 2363 PWs) bands (ev): -21.2865 -21.2865 -14.3943 -14.3943 -6.8948 -6.8948 -5.0883 -5.0883 -5.0485 -5.0485 -5.0349 -5.0349 -1.3507 -1.3507 -1.3085 -1.3085 4.8517 4.8517 4.8744 4.8744 6.9155 6.9155 9.4429 9.4429 k = 0.4396-0.4989 0.4298 ( 2363 PWs) bands (ev): -21.2862 -21.2862 -14.3943 -14.3943 -6.8687 -6.8687 -5.1190 -5.1190 -5.0496 -5.0496 -5.0337 -5.0337 -1.3681 -1.3681 -1.3260 -1.3260 4.8815 4.8815 4.9044 4.9045 6.9514 6.9514 9.4323 9.4323 k = 0.4456-0.4919 0.4383 ( 2354 PWs) bands (ev): -21.2859 -21.2859 -14.3944 -14.3944 -6.8429 -6.8429 -5.1505 -5.1505 -5.0492 -5.0492 -5.0326 -5.0326 -1.3843 -1.3843 -1.3423 -1.3423 4.9095 4.9095 4.9327 4.9327 6.9861 6.9861 9.4222 9.4222 k = 0.4517-0.4848 0.4468 ( 2360 PWs) bands (ev): -21.2857 -21.2857 -14.3945 -14.3945 -6.8179 -6.8179 -5.1812 -5.1812 -5.0485 -5.0485 -5.0315 -5.0315 -1.3990 -1.3990 -1.3571 -1.3571 4.9355 4.9355 4.9589 4.9589 7.0192 7.0192 9.4126 9.4126 k = 0.4577-0.4778 0.4552 ( 2354 PWs) bands (ev): -21.2854 -21.2854 -14.3946 -14.3946 -6.7940 -6.7940 -5.2103 -5.2103 -5.0476 -5.0476 -5.0304 -5.0304 -1.4123 -1.4123 -1.3705 -1.3705 4.9592 4.9592 4.9828 4.9828 7.0500 7.0500 9.4037 9.4037 k = 0.4638-0.4707 0.4637 ( 2354 PWs) bands (ev): -21.2852 -21.2852 -14.3948 -14.3948 -6.7719 -6.7719 -5.2372 -5.2372 -5.0467 -5.0467 -5.0294 -5.0294 -1.4240 -1.4240 -1.3822 -1.3822 4.9803 4.9803 5.0041 5.0041 7.0779 7.0779 9.3956 9.3956 k = 0.4698-0.4637 0.4722 ( 2354 PWs) bands (ev): -21.2851 -21.2851 -14.3949 -14.3949 -6.7520 -6.7520 -5.2613 -5.2613 -5.0459 -5.0459 -5.0285 -5.0285 -1.4340 -1.4340 -1.3923 -1.3923 4.9986 4.9986 5.0225 5.0226 7.1026 7.1026 9.3885 9.3885 k = 0.4758-0.4566 0.4806 ( 2342 PWs) bands (ev): -21.2849 -21.2849 -14.3950 -14.3950 -6.7349 -6.7349 -5.2819 -5.2819 -5.0452 -5.0452 -5.0277 -5.0277 -1.4423 -1.4423 -1.4006 -1.4006 5.0139 5.0139 5.0380 5.0380 7.1235 7.1235 9.3825 9.3825 k = 0.4819-0.4496 0.4891 ( 2342 PWs) bands (ev): -21.2848 -21.2848 -14.3952 -14.3952 -6.7209 -6.7209 -5.2986 -5.2986 -5.0446 -5.0446 -5.0271 -5.0271 -1.4488 -1.4488 -1.4072 -1.4072 5.0260 5.0260 5.0501 5.0501 7.1401 7.1401 9.3778 9.3778 k = 0.4879-0.4425 0.4975 ( 2342 PWs) bands (ev): -21.2847 -21.2847 -14.3952 -14.3952 -6.7106 -6.7106 -5.3109 -5.3109 -5.0442 -5.0442 -5.0267 -5.0267 -1.4535 -1.4535 -1.4119 -1.4119 5.0347 5.0347 5.0589 5.0589 7.1523 7.1523 9.3743 9.3743 k = 0.4940-0.4355 0.5060 ( 2342 PWs) bands (ev): -21.2847 -21.2847 -14.3953 -14.3953 -6.7043 -6.7043 -5.3185 -5.3185 -5.0439 -5.0439 -5.0264 -5.0264 -1.4563 -1.4563 -1.4147 -1.4147 5.0400 5.0400 5.0643 5.0643 7.1597 7.1597 9.3721 9.3721 k = 0.5000-0.4284 0.5145 ( 2342 PWs) bands (ev): -21.2846 -21.2846 -14.3953 -14.3953 -6.7022 -6.7022 -5.3210 -5.3210 -5.0438 -5.0438 -5.0263 -5.0263 -1.4573 -1.4573 -1.4157 -1.4157 5.0418 5.0418 5.0661 5.0661 7.1622 7.1622 9.3714 9.3714 k = 0.5000-0.4284 0.5145 ( 2342 PWs) bands (ev): -21.2846 -21.2846 -14.3953 -14.3953 -6.7022 -6.7022 -5.3210 -5.3210 -5.0438 -5.0438 -5.0263 -5.0263 -1.4573 -1.4573 -1.4157 -1.4157 5.0418 5.0418 5.0661 5.0661 7.1622 7.1622 9.3714 9.3714 k = 0.4980-0.4158 0.5145 ( 2339 PWs) bands (ev): -21.2847 -21.2847 -14.3954 -14.3954 -6.7026 -6.7025 -5.3206 -5.3205 -5.0438 -5.0437 -5.0261 -5.0261 -1.4567 -1.4566 -1.4150 -1.4150 5.0410 5.0410 5.0653 5.0653 7.1622 7.1623 9.3697 9.3703 k = 0.4961-0.4032 0.5145 ( 2339 PWs) bands (ev): -21.2847 -21.2847 -14.3956 -14.3956 -6.7037 -6.7037 -5.3193 -5.3190 -5.0436 -5.0435 -5.0255 -5.0255 -1.4549 -1.4547 -1.4132 -1.4132 5.0387 5.0387 5.0631 5.0631 7.1623 7.1625 9.3616 9.3627 k = 0.4941-0.3906 0.5145 ( 2341 PWs) bands (ev): -21.2848 -21.2848 -14.3960 -14.3960 -6.7057 -6.7056 -5.3171 -5.3166 -5.0438 -5.0437 -5.0239 -5.0239 -1.4519 -1.4515 -1.4101 -1.4100 5.0346 5.0346 5.0596 5.0596 7.1626 7.1628 9.3469 9.3485 k = 0.4922-0.3780 0.5145 ( 2349 PWs) bands (ev): -21.2850 -21.2850 -14.3966 -14.3966 -6.7084 -6.7083 -5.3139 -5.3133 -5.0449 -5.0447 -5.0209 -5.0208 -1.4476 -1.4471 -1.4057 -1.4057 5.0286 5.0286 5.0550 5.0550 7.1629 7.1633 9.3265 9.3284 k = 0.4902-0.3654 0.5145 ( 2349 PWs) bands (ev): -21.2852 -21.2852 -14.3973 -14.3973 -6.7118 -6.7118 -5.3099 -5.3091 -5.0470 -5.0469 -5.0161 -5.0160 -1.4422 -1.4416 -1.4002 -1.4002 5.0204 5.0204 5.0497 5.0497 7.1634 7.1639 9.3006 9.3029 k = 0.4883-0.3528 0.5145 ( 2349 PWs) bands (ev): -21.2855 -21.2855 -14.3981 -14.3981 -6.7160 -6.7159 -5.3051 -5.3041 -5.0503 -5.0502 -5.0097 -5.0095 -1.4356 -1.4349 -1.3935 -1.3935 5.0098 5.0099 5.0437 5.0437 7.1641 7.1647 9.2696 9.2722 k = 0.4863-0.3402 0.5145 ( 2349 PWs) bands (ev): -21.2857 -21.2857 -14.3991 -14.3991 -6.7209 -6.7208 -5.2995 -5.2984 -5.0544 -5.0543 -5.0018 -5.0016 -1.4279 -1.4271 -1.3856 -1.3856 4.9969 4.9971 5.0372 5.0372 7.1648 7.1656 9.2338 9.2367 k = 0.4844-0.3276 0.5145 ( 2351 PWs) bands (ev): -21.2861 -21.2861 -14.4003 -14.4002 -6.7264 -6.7263 -5.2931 -5.2920 -5.0592 -5.0592 -4.9924 -4.9922 -1.4191 -1.4182 -1.3767 -1.3766 4.9817 4.9819 5.0302 5.0302 7.1657 7.1666 9.1938 9.1968 k = 0.4824-0.3150 0.5145 ( 2353 PWs) bands (ev): -21.2864 -21.2864 -14.4015 -14.4014 -6.7325 -6.7325 -5.2861 -5.2849 -5.0648 -5.0647 -4.9818 -4.9816 -1.4094 -1.4083 -1.3667 -1.3666 4.9643 4.9645 5.0226 5.0226 7.1667 7.1677 9.1499 9.1531 k = 0.4805-0.3024 0.5145 ( 2351 PWs) bands (ev): -21.2868 -21.2868 -14.4029 -14.4028 -6.7393 -6.7392 -5.2784 -5.2772 -5.0709 -5.0709 -4.9699 -4.9697 -1.3987 -1.3975 -1.3557 -1.3556 4.9448 4.9450 5.0144 5.0144 7.1676 7.1688 9.1028 9.1061 k = 0.4785-0.2898 0.5145 ( 2348 PWs) bands (ev): -21.2872 -21.2872 -14.4043 -14.4042 -6.7466 -6.7465 -5.2702 -5.2689 -5.0775 -5.0775 -4.9567 -4.9566 -1.3871 -1.3858 -1.3437 -1.3437 4.9233 4.9236 5.0056 5.0056 7.1686 7.1698 9.0530 9.0564 k = 0.4766-0.2772 0.5145 ( 2352 PWs) bands (ev): -21.2877 -21.2877 -14.4059 -14.4058 -6.7544 -6.7544 -5.2615 -5.2602 -5.0846 -5.0846 -4.9425 -4.9425 -1.3747 -1.3733 -1.3309 -1.3308 4.9000 4.9003 4.9961 4.9961 7.1693 7.1707 9.0013 9.0046 k = 0.4746-0.2646 0.5145 ( 2350 PWs) bands (ev): -21.2882 -21.2882 -14.4075 -14.4074 -6.7628 -6.7627 -5.2522 -5.2510 -5.0921 -5.0921 -4.9273 -4.9273 -1.3616 -1.3600 -1.3173 -1.3172 4.8749 4.8752 4.9861 4.9861 7.1696 7.1712 8.9483 8.9515 k = 0.4726-0.2520 0.5145 ( 2350 PWs) bands (ev): -21.2887 -21.2887 -14.4092 -14.4091 -6.7715 -6.7715 -5.2426 -5.2414 -5.1000 -5.0999 -4.9113 -4.9112 -1.3477 -1.3461 -1.3029 -1.3027 4.8482 4.8486 4.9754 4.9754 7.1694 7.1712 8.8948 8.8979 k = 0.4707-0.2394 0.5145 ( 2354 PWs) bands (ev): -21.2892 -21.2892 -14.4110 -14.4109 -6.7807 -6.7807 -5.2325 -5.2314 -5.1080 -5.1080 -4.8944 -4.8942 -1.3333 -1.3316 -1.2878 -1.2876 4.8201 4.8205 4.9642 4.9642 7.1685 7.1704 8.8414 8.8444 k = 0.4687-0.2268 0.5145 ( 2352 PWs) bands (ev): -21.2898 -21.2898 -14.4129 -14.4127 -6.7903 -6.7902 -5.2221 -5.2211 -5.1163 -5.1163 -4.8768 -4.8765 -1.3184 -1.3166 -1.2721 -1.2719 4.7906 4.7910 4.9524 4.9524 7.1665 7.1685 8.7891 8.7920 k = 0.4668-0.2142 0.5145 ( 2353 PWs) bands (ev): -21.2903 -21.2903 -14.4147 -14.4146 -6.8001 -6.8001 -5.2114 -5.2105 -5.1247 -5.1246 -4.8587 -4.8582 -1.3030 -1.3011 -1.2559 -1.2557 4.7600 4.7604 4.9401 4.9401 7.1632 7.1653 8.7386 8.7412 k = 0.4648-0.2016 0.5145 ( 2355 PWs) bands (ev): -21.2909 -21.2909 -14.4166 -14.4165 -6.8103 -6.8103 -5.2004 -5.1997 -5.1332 -5.1330 -4.8400 -4.8394 -1.2873 -1.2853 -1.2392 -1.2390 4.7283 4.7288 4.9272 4.9273 7.1583 7.1605 8.6905 8.6930 k = 0.4629-0.1890 0.5145 ( 2357 PWs) bands (ev): -21.2915 -21.2915 -14.4185 -14.4184 -6.8207 -6.8207 -5.1894 -5.1889 -5.1414 -5.1412 -4.8211 -4.8202 -1.2713 -1.2692 -1.2222 -1.2220 4.6959 4.6964 4.9139 4.9140 7.1515 7.1537 8.6457 8.6479 k = 0.4609-0.1764 0.5145 ( 2358 PWs) bands (ev): -21.2921 -21.2921 -14.4205 -14.4203 -6.8314 -6.8314 -5.1789 -5.1787 -5.1489 -5.1485 -4.8019 -4.8009 -1.2550 -1.2529 -1.2048 -1.2046 4.6628 4.6633 4.9002 4.9002 7.1426 7.1448 8.6046 8.6066 k = 0.4590-0.1638 0.5145 ( 2364 PWs) bands (ev): -21.2926 -21.2926 -14.4223 -14.4222 -6.8423 -6.8423 -5.1716 -5.1714 -5.1530 -5.1523 -4.7826 -4.7815 -1.2387 -1.2366 -1.1873 -1.1870 4.6293 4.6298 4.8860 4.8861 7.1313 7.1334 8.5679 8.5696 k = 0.4570-0.1512 0.5145 ( 2360 PWs) bands (ev): -21.2932 -21.2932 -14.4242 -14.4241 -6.8533 -6.8533 -5.1733 -5.1730 -5.1477 -5.1470 -4.7634 -4.7622 -1.2223 -1.2201 -1.1696 -1.1694 4.5954 4.5960 4.8715 4.8715 7.1176 7.1196 8.5358 8.5372 k = 0.4551-0.1386 0.5145 ( 2360 PWs) bands (ev): -21.2938 -21.2938 -14.4260 -14.4259 -6.8644 -6.8644 -5.1799 -5.1796 -5.1369 -5.1365 -4.7445 -4.7430 -1.2060 -1.2037 -1.1518 -1.1516 4.5615 4.5620 4.8566 4.8567 7.1014 7.1033 8.5086 8.5096 k = 0.4531-0.1260 0.5145 ( 2360 PWs) bands (ev): -21.2943 -21.2943 -14.4278 -14.4277 -6.8756 -6.8756 -5.1874 -5.1872 -5.1249 -5.1247 -4.7259 -4.7243 -1.1897 -1.1875 -1.1341 -1.1339 4.5277 4.5282 4.8415 4.8415 7.0830 7.0847 8.4862 8.4869 k = 0.4512-0.1134 0.5145 ( 2356 PWs) bands (ev): -21.2949 -21.2949 -14.4295 -14.4294 -6.8869 -6.8868 -5.1950 -5.1948 -5.1123 -5.1123 -4.7077 -4.7060 -1.1736 -1.1714 -1.1165 -1.1163 4.4941 4.4946 4.8260 4.8260 7.0625 7.0640 8.4685 8.4689 k = 0.4492-0.1008 0.5145 ( 2357 PWs) bands (ev): -21.2954 -21.2954 -14.4311 -14.4310 -6.8982 -6.8981 -5.2024 -5.2023 -5.0997 -5.0995 -4.6903 -4.6883 -1.1578 -1.1556 -1.0991 -1.0989 4.4610 4.4614 4.8104 4.8104 7.0403 7.0414 8.4552 8.4552 k = 0.4472-0.0882 0.5145 ( 2362 PWs) bands (ev): -21.2959 -21.2959 -14.4327 -14.4326 -6.9095 -6.9094 -5.2096 -5.2095 -5.0868 -5.0865 -4.6736 -4.6715 -1.1424 -1.1401 -1.0820 -1.0817 4.4284 4.4288 4.7945 4.7945 7.0168 7.0176 8.4455 8.4457 k = 0.4453-0.0756 0.5145 ( 2370 PWs) bands (ev): -21.2964 -21.2964 -14.4342 -14.4340 -6.9208 -6.9207 -5.2165 -5.2164 -5.0739 -5.0733 -4.6578 -4.6555 -1.1273 -1.1250 -1.0651 -1.0649 4.3966 4.3969 4.7785 4.7785 6.9925 6.9929 8.4390 8.4396 k = 0.4433-0.0630 0.5145 ( 2368 PWs) bands (ev): -21.2969 -21.2969 -14.4355 -14.4354 -6.9320 -6.9319 -5.2230 -5.2229 -5.0608 -5.0601 -4.6430 -4.6406 -1.1126 -1.1104 -1.0487 -1.0485 4.3658 4.3660 4.7624 4.7624 6.9678 6.9679 8.4353 8.4362 k = 0.4414-0.0504 0.5145 ( 2374 PWs) bands (ev): -21.2973 -21.2973 -14.4367 -14.4366 -6.9431 -6.9430 -5.2290 -5.2289 -5.0477 -5.0468 -4.6293 -4.6268 -1.0985 -1.0963 -1.0327 -1.0325 4.3361 4.3362 4.7462 4.7462 6.9430 6.9434 8.4337 8.4348 k = 0.4394-0.0378 0.5145 ( 2372 PWs) bands (ev): -21.2977 -21.2977 -14.4379 -14.4378 -6.9541 -6.9540 -5.2346 -5.2345 -5.0347 -5.0335 -4.6169 -4.6142 -1.0850 -1.0828 -1.0173 -1.0171 4.3076 4.3076 4.7300 4.7300 6.9188 6.9196 8.4334 8.4348 k = 0.4375-0.0252 0.5145 ( 2370 PWs) bands (ev): -21.2981 -21.2981 -14.4388 -14.4387 -6.9650 -6.9649 -5.2396 -5.2396 -5.0216 -5.0202 -4.6059 -4.6031 -1.0720 -1.0699 -1.0025 -1.0022 4.2804 4.2805 4.7138 4.7138 6.8955 6.8968 8.4340 8.4355 k = 0.4355-0.0126 0.5145 ( 2366 PWs) bands (ev): -21.2984 -21.2984 -14.4397 -14.4396 -6.9757 -6.9756 -5.2442 -5.2441 -5.0086 -5.0071 -4.5963 -4.5933 -1.0598 -1.0577 -0.9883 -0.9880 4.2546 4.2549 4.6976 4.6977 6.8737 6.8754 8.4349 8.4366 k = 0.4336-0.0000 0.5145 ( 2370 PWs) bands (ev): -21.2988 -21.2988 -14.4404 -14.4403 -6.9862 -6.9861 -5.2481 -5.2481 -4.9958 -4.9940 -4.5882 -4.5851 -1.0483 -1.0462 -0.9748 -0.9746 4.2306 4.2309 4.6816 4.6816 6.8535 6.8557 8.4356 8.4374 k = 0.4316 0.0126 0.5145 ( 2374 PWs) bands (ev): -21.2990 -21.2990 -14.4409 -14.4409 -6.9965 -6.9964 -5.2515 -5.2514 -4.9830 -4.9811 -4.5817 -4.5784 -1.0375 -1.0355 -0.9621 -0.9618 4.2083 4.2087 4.6658 4.6658 6.8352 6.8379 8.4359 8.4379 k = 0.4297 0.0252 0.5145 ( 2374 PWs) bands (ev): -21.2992 -21.2992 -14.4413 -14.4413 -7.0066 -7.0065 -5.2543 -5.2542 -4.9705 -4.9683 -4.5768 -4.5734 -1.0276 -1.0257 -0.9501 -0.9499 4.1878 4.1884 4.6501 4.6501 6.8188 6.8220 8.4356 8.4376 k = 0.4277 0.0378 0.5145 ( 2373 PWs) bands (ev): -21.2994 -21.2994 -14.4416 -14.4415 -7.0164 -7.0163 -5.2565 -5.2564 -4.9582 -4.9558 -4.5736 -4.5700 -1.0185 -1.0166 -0.9391 -0.9389 4.1694 4.1701 4.6347 4.6347 6.8045 6.8082 8.4347 8.4368 k = 0.4258 0.0504 0.5145 ( 2373 PWs) bands (ev): -21.2996 -21.2996 -14.4417 -14.4416 -7.0260 -7.0259 -5.2580 -5.2579 -4.9462 -4.9436 -4.5721 -4.5683 -1.0103 -1.0085 -0.9289 -0.9287 4.1531 4.1539 4.6196 4.6196 6.7921 6.7963 8.4334 8.4355 k = 0.4238 0.0630 0.5145 ( 2367 PWs) bands (ev): -21.2997 -21.2997 -14.4416 -14.4416 -7.0352 -7.0351 -5.2589 -5.2588 -4.9345 -4.9316 -4.5723 -4.5683 -1.0029 -1.0012 -0.9197 -0.9195 4.1389 4.1399 4.6048 4.6048 6.7816 6.7863 8.4318 8.4340 k = 0.4218 0.0756 0.5145 ( 2367 PWs) bands (ev): -21.2997 -21.2997 -14.4414 -14.4413 -7.0442 -7.0441 -5.2591 -5.2591 -4.9232 -4.9200 -4.5742 -4.5699 -0.9965 -0.9949 -0.9115 -0.9113 4.1270 4.1281 4.5904 4.5905 6.7728 6.7779 8.4305 8.4327 k = 0.4199 0.0882 0.5145 ( 2365 PWs) bands (ev): -21.2997 -21.2997 -14.4410 -14.4410 -7.0528 -7.0527 -5.2587 -5.2586 -4.9123 -4.9088 -4.5777 -4.5732 -0.9911 -0.9896 -0.9042 -0.9040 4.1174 4.1187 4.5765 4.5766 6.7654 6.7710 8.4299 8.4321 k = 0.4179 0.1008 0.5145 ( 2359 PWs) bands (ev): -21.2997 -21.2997 -14.4405 -14.4405 -7.0611 -7.0610 -5.2576 -5.2575 -4.9018 -4.8981 -4.5828 -4.5782 -0.9866 -0.9852 -0.8980 -0.8979 4.1103 4.1116 4.5631 4.5631 6.7593 6.7652 8.4306 8.4329 k = 0.4160 0.1134 0.5145 ( 2357 PWs) bands (ev): -21.2996 -21.2996 -14.4398 -14.4398 -7.0690 -7.0690 -5.2559 -5.2558 -4.8919 -4.8878 -4.5895 -4.5846 -0.9830 -0.9817 -0.8929 -0.8927 4.1055 4.1069 4.5502 4.5502 6.7539 6.7603 8.4333 8.4356 k = 0.4140 0.1260 0.5145 ( 2354 PWs) bands (ev): -21.2995 -21.2995 -14.4390 -14.4390 -7.0766 -7.0765 -5.2534 -5.2534 -4.8825 -4.8781 -4.5977 -4.5925 -0.9804 -0.9792 -0.8888 -0.8887 4.1031 4.1047 4.5379 4.5380 6.7491 6.7557 8.4386 8.4409 k = 0.4121 0.1386 0.5145 ( 2355 PWs) bands (ev): -21.2994 -21.2994 -14.4381 -14.4380 -7.0838 -7.0837 -5.2504 -5.2503 -4.8738 -4.8690 -4.6073 -4.6017 -0.9788 -0.9777 -0.8859 -0.8857 4.1032 4.1048 4.5262 4.5263 6.7444 6.7513 8.4472 8.4494 k = 0.4101 0.1512 0.5145 ( 2355 PWs) bands (ev): -21.2992 -21.2992 -14.4370 -14.4370 -7.0905 -7.0905 -5.2467 -5.2466 -4.8658 -4.8606 -4.6181 -4.6122 -0.9781 -0.9771 -0.8840 -0.8839 4.1056 4.1074 4.5153 4.5153 6.7396 6.7467 8.4597 8.4619 k = 0.4082 0.1638 0.5145 ( 2363 PWs) bands (ev): -21.2990 -21.2990 -14.4358 -14.4358 -7.0969 -7.0968 -5.2423 -5.2423 -4.8586 -4.8529 -4.6300 -4.6237 -0.9783 -0.9774 -0.8833 -0.8832 4.1105 4.1122 4.5050 4.5051 6.7342 6.7415 8.4765 8.4787 k = 0.4062 0.1764 0.5145 ( 2362 PWs) bands (ev): -21.2988 -21.2988 -14.4345 -14.4345 -7.1028 -7.1027 -5.2374 -5.2373 -4.8524 -4.8462 -4.6429 -4.6361 -0.9794 -0.9786 -0.8836 -0.8835 4.1176 4.1194 4.4955 4.4956 6.7282 6.7355 8.4982 8.5003 k = 0.4043 0.1890 0.5145 ( 2365 PWs) bands (ev): -21.2985 -21.2985 -14.4331 -14.4330 -7.1083 -7.1082 -5.2318 -5.2317 -4.8472 -4.8404 -4.6565 -4.6492 -0.9814 -0.9806 -0.8851 -0.8850 4.1269 4.1288 4.4868 4.4869 6.7212 6.7285 8.5251 8.5271 k = 0.4023 0.2016 0.5145 ( 2366 PWs) bands (ev): -21.2982 -21.2982 -14.4315 -14.4315 -7.1133 -7.1133 -5.2256 -5.2255 -4.8433 -4.8359 -4.6704 -4.6626 -0.9841 -0.9835 -0.8877 -0.8876 4.1384 4.1402 4.4790 4.4791 6.7133 6.7205 8.5574 8.5592 k = 0.4003 0.2142 0.5145 ( 2367 PWs) bands (ev): -21.2979 -21.2979 -14.4299 -14.4299 -7.1178 -7.1178 -5.2188 -5.2188 -4.8409 -4.8329 -4.6845 -4.6761 -0.9877 -0.9871 -0.8914 -0.8913 4.1518 4.1537 4.4721 4.4722 6.7043 6.7115 8.5951 8.5968 k = 0.3984 0.2268 0.5145 ( 2367 PWs) bands (ev): -21.2975 -21.2975 -14.4283 -14.4283 -7.1219 -7.1219 -5.2115 -5.2115 -4.8403 -4.8317 -4.6982 -4.6892 -0.9919 -0.9914 -0.8961 -0.8960 4.1671 4.1689 4.4661 4.4662 6.6944 6.7013 8.6382 8.6398 k = 0.3964 0.2394 0.5145 ( 2365 PWs) bands (ev): -21.2971 -21.2971 -14.4266 -14.4265 -7.1255 -7.1255 -5.2037 -5.2036 -4.8418 -4.8327 -4.7109 -4.7016 -0.9968 -0.9963 -0.9019 -0.9018 4.1840 4.1859 4.4610 4.4611 6.6837 6.6904 8.6866 8.6879 k = 0.3945 0.2520 0.5145 ( 2365 PWs) bands (ev): -21.2968 -21.2968 -14.4248 -14.4247 -7.1286 -7.1286 -5.1954 -5.1953 -4.8457 -4.8365 -4.7221 -4.7127 -1.0023 -1.0019 -0.9087 -0.9086 4.2025 4.2043 4.4569 4.4570 6.6724 6.6787 8.7399 8.7410 k = 0.3925 0.2646 0.5145 ( 2367 PWs) bands (ev): -21.2964 -21.2964 -14.4230 -14.4229 -7.1312 -7.1312 -5.1865 -5.1865 -4.8523 -4.8434 -4.7314 -4.7222 -1.0083 -1.0079 -0.9164 -0.9164 4.2223 4.2240 4.4538 4.4539 6.6606 6.6666 8.7977 8.7987 k = 0.3906 0.2772 0.5145 ( 2364 PWs) bands (ev): -21.2959 -21.2959 -14.4211 -14.4211 -7.1332 -7.1332 -5.1773 -5.1772 -4.8616 -4.8533 -4.7386 -4.7301 -1.0147 -1.0145 -0.9251 -0.9250 4.2432 4.2448 4.4518 4.4519 6.6487 6.6543 8.8596 8.8603 k = 0.3886 0.2898 0.5145 ( 2368 PWs) bands (ev): -21.2955 -21.2955 -14.4193 -14.4193 -7.1348 -7.1348 -5.1676 -5.1676 -4.8733 -4.8658 -4.7441 -4.7365 -1.0216 -1.0214 -0.9346 -0.9346 4.2650 4.2665 4.4507 4.4508 6.6370 6.6422 8.9248 8.9253 k = 0.3867 0.3024 0.5145 ( 2368 PWs) bands (ev): -21.2951 -21.2951 -14.4175 -14.4174 -7.1358 -7.1358 -5.1576 -5.1575 -4.8869 -4.8805 -4.7482 -4.7416 -1.0288 -1.0286 -0.9450 -0.9449 4.2874 4.2889 4.4508 4.4509 6.6257 6.6304 8.9926 8.9930 k = 0.3847 0.3150 0.5145 ( 2369 PWs) bands (ev): -21.2947 -21.2947 -14.4157 -14.4156 -7.1363 -7.1363 -5.1472 -5.1472 -4.9020 -4.8965 -4.7516 -4.7460 -1.0363 -1.0362 -0.9561 -0.9561 4.3103 4.3117 4.4519 4.4520 6.6151 6.6194 9.0623 9.0625 k = 0.3828 0.3276 0.5145 ( 2363 PWs) bands (ev): -21.2942 -21.2942 -14.4139 -14.4139 -7.1362 -7.1362 -5.1366 -5.1365 -4.9180 -4.9135 -4.7546 -4.7499 -1.0440 -1.0439 -0.9678 -0.9678 4.3334 4.3347 4.4540 4.4541 6.6056 6.6094 9.1327 9.1329 k = 0.3808 0.3402 0.5145 ( 2367 PWs) bands (ev): -21.2938 -21.2938 -14.4122 -14.4122 -7.1356 -7.1356 -5.1257 -5.1256 -4.9346 -4.9309 -4.7575 -4.7537 -1.0519 -1.0518 -0.9802 -0.9802 4.3565 4.3577 4.4572 4.4573 6.5974 6.6007 9.2028 9.2029 k = 0.3789 0.3528 0.5145 ( 2367 PWs) bands (ev): -21.2934 -21.2934 -14.4106 -14.4105 -7.1344 -7.1344 -5.1146 -5.1145 -4.9514 -4.9484 -4.7607 -4.7576 -1.0599 -1.0599 -0.9930 -0.9930 4.3794 4.3804 4.4616 4.4617 6.5907 6.5935 9.2713 9.2713 k = 0.3769 0.3654 0.5145 ( 2373 PWs) bands (ev): -21.2930 -21.2930 -14.4090 -14.4090 -7.1327 -7.1327 -5.1033 -5.1032 -4.9680 -4.9657 -4.7642 -4.7618 -1.0680 -1.0680 -1.0062 -1.0062 4.4018 4.4026 4.4670 4.4671 6.5857 6.5881 9.3367 9.3367 k = 0.3749 0.3780 0.5145 ( 2376 PWs) bands (ev): -21.2927 -21.2927 -14.4075 -14.4075 -7.1304 -7.1304 -5.0920 -5.0919 -4.9843 -4.9825 -4.7682 -4.7663 -1.0764 -1.0764 -1.0195 -1.0195 4.4234 4.4241 4.4736 4.4737 6.5827 6.5846 9.3974 9.3974 k = 0.3730 0.3906 0.5145 ( 2376 PWs) bands (ev): -21.2923 -21.2923 -14.4062 -14.4061 -7.1276 -7.1275 -5.0807 -5.0806 -5.0000 -4.9987 -4.7727 -4.7714 -1.0849 -1.0849 -1.0329 -1.0329 4.4440 4.4445 4.4815 4.4816 6.5818 6.5831 9.4519 9.4519 k = 0.3710 0.4032 0.5145 ( 2378 PWs) bands (ev): -21.2920 -21.2920 -14.4049 -14.4049 -7.1241 -7.1241 -5.0696 -5.0695 -5.0147 -5.0140 -4.7778 -4.7770 -1.0938 -1.0938 -1.0459 -1.0459 4.4631 4.4635 4.4909 4.4910 6.5830 6.5839 9.4985 9.4985 k = 0.3691 0.4158 0.5145 ( 2366 PWs) bands (ev): -21.2917 -21.2917 -14.4038 -14.4038 -7.1201 -7.1201 -5.0595 -5.0593 -5.0277 -5.0275 -4.7836 -4.7831 -1.1033 -1.1033 -1.0583 -1.0583 4.4803 4.4805 4.5022 4.5023 6.5866 6.5870 9.5359 9.5359 k = 0.3671 0.4284 0.5145 ( 2357 PWs) bands (ev): -21.2914 -21.2914 -14.4028 -14.4028 -7.1156 -7.1156 -5.0542 -5.0542 -5.0351 -5.0350 -4.7899 -4.7899 -1.1135 -1.1135 -1.0697 -1.0697 4.4953 4.4953 4.5154 4.5155 6.5925 6.5925 9.5582 9.5582 k = 0.3671 0.4284 0.5145 ( 2357 PWs) bands (ev): -21.2914 -21.2914 -14.4028 -14.4028 -7.1156 -7.1156 -5.0542 -5.0542 -5.0351 -5.0350 -4.7899 -4.7899 -1.1135 -1.1135 -1.0697 -1.0697 4.4953 4.4953 4.5154 4.5155 6.5925 6.5925 9.5582 9.5582 k = 0.3610 0.4213 0.5059 ( 2369 PWs) bands (ev): -21.2919 -21.2919 -14.4048 -14.4048 -7.1244 -7.1244 -5.0521 -5.0521 -5.0330 -5.0330 -4.7772 -4.7772 -1.0915 -1.0915 -1.0476 -1.0476 4.4673 4.4673 4.4872 4.4873 6.5802 6.5802 9.5673 9.5673 k = 0.3549 0.4142 0.4973 ( 2372 PWs) bands (ev): -21.2925 -21.2925 -14.4070 -14.4070 -7.1307 -7.1307 -5.0495 -5.0495 -5.0304 -5.0304 -4.7677 -4.7677 -1.0702 -1.0702 -1.0260 -1.0260 4.4412 4.4412 4.4609 4.4610 6.5722 6.5722 9.5761 9.5761 k = 0.3488 0.4070 0.4887 ( 2384 PWs) bands (ev): -21.2931 -21.2931 -14.4094 -14.4094 -7.1345 -7.1345 -5.0465 -5.0465 -5.0274 -5.0274 -4.7616 -4.7616 -1.0497 -1.0497 -1.0054 -1.0054 4.4171 4.4171 4.4367 4.4368 6.5684 6.5684 9.5846 9.5846 k = 0.3427 0.3999 0.4802 ( 2387 PWs) bands (ev): -21.2937 -21.2937 -14.4121 -14.4121 -7.1356 -7.1356 -5.0429 -5.0429 -5.0237 -5.0237 -4.7590 -4.7590 -1.0301 -1.0301 -0.9856 -0.9856 4.3953 4.3953 4.4148 4.4148 6.5691 6.5691 9.5928 9.5928 k = 0.3365 0.3927 0.4716 ( 2381 PWs) bands (ev): -21.2943 -21.2943 -14.4150 -14.4150 -7.1341 -7.1341 -5.0387 -5.0387 -5.0196 -5.0195 -4.7598 -4.7598 -1.0116 -1.0116 -0.9670 -0.9670 4.3759 4.3759 4.3953 4.3953 6.5742 6.5742 9.6008 9.6008 k = 0.3304 0.3856 0.4630 ( 2381 PWs) bands (ev): -21.2949 -21.2949 -14.4182 -14.4182 -7.1299 -7.1299 -5.0340 -5.0340 -5.0148 -5.0148 -4.7642 -4.7642 -0.9944 -0.9944 -0.9496 -0.9496 4.3589 4.3589 4.3782 4.3783 6.5838 6.5838 9.6086 9.6086 k = 0.3243 0.3785 0.4544 ( 2381 PWs) bands (ev): -21.2955 -21.2955 -14.4216 -14.4216 -7.1230 -7.1230 -5.0287 -5.0287 -5.0094 -5.0094 -4.7721 -4.7721 -0.9784 -0.9784 -0.9335 -0.9335 4.3445 4.3445 4.3638 4.3638 6.5977 6.5977 9.6163 9.6163 k = 0.3182 0.3713 0.4459 ( 2396 PWs) bands (ev): -21.2961 -21.2961 -14.4252 -14.4252 -7.1135 -7.1135 -5.0228 -5.0228 -5.0035 -5.0035 -4.7835 -4.7835 -0.9639 -0.9639 -0.9188 -0.9188 4.3327 4.3327 4.3519 4.3519 6.6158 6.6158 9.6239 9.6239 k = 0.3121 0.3642 0.4373 ( 2384 PWs) bands (ev): -21.2968 -21.2968 -14.4290 -14.4290 -7.1014 -7.1014 -5.0163 -5.0163 -4.9969 -4.9969 -4.7983 -4.7983 -0.9508 -0.9508 -0.9056 -0.9056 4.3235 4.3235 4.3427 4.3428 6.6380 6.6380 9.6314 9.6314 k = 0.3059 0.3570 0.4287 ( 2378 PWs) bands (ev): -21.2974 -21.2974 -14.4330 -14.4330 -7.0866 -7.0866 -5.0092 -5.0092 -4.9898 -4.9898 -4.8164 -4.8164 -0.9392 -0.9392 -0.8939 -0.8939 4.3170 4.3170 4.3362 4.3362 6.6639 6.6639 9.6385 9.6385 k = 0.2998 0.3499 0.4201 ( 2378 PWs) bands (ev): -21.2981 -21.2981 -14.4372 -14.4372 -7.0693 -7.0693 -5.0016 -5.0016 -4.9820 -4.9820 -4.8376 -4.8376 -0.9293 -0.9293 -0.8838 -0.8838 4.3129 4.3129 4.3322 4.3323 6.6933 6.6933 9.5694 9.5694 k = 0.2937 0.3428 0.4116 ( 2381 PWs) bands (ev): -21.2987 -21.2987 -14.4415 -14.4415 -7.0496 -7.0496 -4.9935 -4.9935 -4.9736 -4.9736 -4.8619 -4.8619 -0.9209 -0.9209 -0.8754 -0.8754 4.3114 4.3114 4.3308 4.3308 6.7258 6.7258 9.4561 9.4561 k = 0.2876 0.3356 0.4030 ( 2375 PWs) bands (ev): -21.2994 -21.2994 -14.4459 -14.4459 -7.0274 -7.0274 -4.9850 -4.9850 -4.9646 -4.9646 -4.8888 -4.8888 -0.9142 -0.9142 -0.8686 -0.8686 4.3122 4.3122 4.3317 4.3317 6.7610 6.7610 9.3447 9.3447 k = 0.2815 0.3285 0.3944 ( 2369 PWs) bands (ev): -21.3001 -21.3001 -14.4505 -14.4505 -7.0030 -7.0030 -4.9766 -4.9766 -4.9550 -4.9550 -4.9176 -4.9176 -0.9090 -0.9090 -0.8633 -0.8633 4.3153 4.3153 4.3349 4.3349 6.7982 6.7982 9.2357 9.2357 k = 0.2753 0.3213 0.3859 ( 2369 PWs) bands (ev): -21.3008 -21.3008 -14.4551 -14.4551 -6.9764 -6.9764 -4.9722 -4.9722 -4.9448 -4.9448 -4.9444 -4.9444 -0.9054 -0.9054 -0.8596 -0.8596 4.3204 4.3204 4.3402 4.3402 6.8367 6.8367 9.1295 9.1295 k = 0.2692 0.3142 0.3773 ( 2369 PWs) bands (ev): -21.3015 -21.3015 -14.4598 -14.4598 -6.9479 -6.9479 -4.9922 -4.9922 -4.9485 -4.9485 -4.9341 -4.9341 -0.9033 -0.9033 -0.8575 -0.8575 4.3273 4.3273 4.3473 4.3473 6.8759 6.8759 9.0266 9.0266 k = 0.2631 0.3071 0.3687 ( 2369 PWs) bands (ev): -21.3022 -21.3022 -14.4645 -14.4645 -6.9175 -6.9175 -5.0266 -5.0266 -4.9395 -4.9395 -4.9228 -4.9228 -0.9026 -0.9026 -0.8568 -0.8568 4.3359 4.3359 4.3560 4.3561 6.9148 6.9148 8.9278 8.9278 k = 0.2570 0.2999 0.3601 ( 2369 PWs) bands (ev): -21.3030 -21.3030 -14.4692 -14.4692 -6.8856 -6.8856 -5.0643 -5.0643 -4.9284 -4.9284 -4.9110 -4.9110 -0.9033 -0.9033 -0.8574 -0.8574 4.3457 4.3457 4.3662 4.3662 6.9523 6.9523 8.8338 8.8338 k = 0.2509 0.2928 0.3516 ( 2372 PWs) bands (ev): -21.3037 -21.3037 -14.4739 -14.4739 -6.8522 -6.8522 -5.1036 -5.1036 -4.9165 -4.9165 -4.8987 -4.8987 -0.9053 -0.9053 -0.8594 -0.8594 4.3567 4.3567 4.3774 4.3774 6.9871 6.9871 8.7454 8.7454 k = 0.2448 0.2856 0.3430 ( 2372 PWs) bands (ev): -21.3045 -21.3045 -14.4786 -14.4786 -6.8177 -6.8177 -5.1439 -5.1439 -4.9039 -4.9039 -4.8860 -4.8860 -0.9085 -0.9085 -0.8625 -0.8625 4.3685 4.3685 4.3894 4.3895 7.0179 7.0179 8.6637 8.6637 k = 0.2386 0.2785 0.3344 ( 2378 PWs) bands (ev): -21.3053 -21.3053 -14.4831 -14.4831 -6.7825 -6.7825 -5.1849 -5.1849 -4.8908 -4.8908 -4.8728 -4.8728 -0.9127 -0.9127 -0.8667 -0.8667 4.3807 4.3807 4.4020 4.4020 7.0431 7.0431 8.5898 8.5898 k = 0.2325 0.2713 0.3258 ( 2384 PWs) bands (ev): -21.3061 -21.3061 -14.4876 -14.4876 -6.7469 -6.7469 -5.2258 -5.2258 -4.8773 -4.8773 -4.8591 -4.8591 -0.9178 -0.9178 -0.8719 -0.8719 4.3931 4.3931 4.4147 4.4147 7.0609 7.0609 8.5250 8.5250 k = 0.2264 0.2642 0.3173 ( 2384 PWs) bands (ev): -21.3069 -21.3069 -14.4919 -14.4919 -6.7114 -6.7114 -5.2662 -5.2662 -4.8633 -4.8633 -4.8452 -4.8452 -0.9239 -0.9239 -0.8779 -0.8779 4.4054 4.4054 4.4273 4.4273 7.0697 7.0697 8.4704 8.4704 k = 0.2203 0.2571 0.3087 ( 2375 PWs) bands (ev): -21.3077 -21.3077 -14.4961 -14.4961 -6.6765 -6.6765 -5.3055 -5.3055 -4.8491 -4.8491 -4.8308 -4.8308 -0.9306 -0.9306 -0.8846 -0.8846 4.4172 4.4172 4.4394 4.4394 7.0682 7.0682 8.4269 8.4269 k = 0.2142 0.2499 0.3001 ( 2375 PWs) bands (ev): -21.3086 -21.3086 -14.5001 -14.5001 -6.6428 -6.6428 -5.3429 -5.3429 -4.8345 -4.8345 -4.8162 -4.8162 -0.9379 -0.9379 -0.8920 -0.8919 4.4283 4.4283 4.4508 4.4508 7.0555 7.0555 8.3949 8.3949 k = 0.2080 0.2428 0.2915 ( 2375 PWs) bands (ev): -21.3094 -21.3094 -14.5039 -14.5039 -6.6110 -6.6110 -5.3777 -5.3777 -4.8196 -4.8196 -4.8014 -4.8014 -0.9457 -0.9457 -0.8997 -0.8997 4.4383 4.4383 4.4611 4.4611 7.0312 7.0312 8.3742 8.3742 k = 0.2019 0.2356 0.2830 ( 2357 PWs) bands (ev): -21.3103 -21.3103 -14.5076 -14.5076 -6.5820 -6.5820 -5.4089 -5.4089 -4.8046 -4.8046 -4.7863 -4.7863 -0.9538 -0.9538 -0.9079 -0.9079 4.4470 4.4470 4.4701 4.4701 6.9959 6.9959 8.3638 8.3638 k = 0.1958 0.2285 0.2744 ( 2363 PWs) bands (ev): -21.3111 -21.3111 -14.5109 -14.5109 -6.5568 -6.5568 -5.4355 -5.4355 -4.7894 -4.7894 -4.7711 -4.7711 -0.9621 -0.9621 -0.9162 -0.9162 4.4541 4.4541 4.4775 4.4775 6.9507 6.9507 8.3621 8.3621 k = 0.1897 0.2214 0.2658 ( 2357 PWs) bands (ev): -21.3120 -21.3120 -14.5141 -14.5141 -6.5361 -6.5361 -5.4567 -5.4567 -4.7740 -4.7740 -4.7558 -4.7557 -0.9706 -0.9706 -0.9247 -0.9247 4.4594 4.4594 4.4831 4.4831 6.8969 6.8969 8.3674 8.3674 k = 0.1836 0.2142 0.2572 ( 2357 PWs) bands (ev): -21.3129 -21.3129 -14.5170 -14.5170 -6.5210 -6.5210 -5.4714 -5.4714 -4.7586 -4.7586 -4.7404 -4.7403 -0.9790 -0.9790 -0.9332 -0.9332 4.4627 4.4627 4.4867 4.4867 6.8362 6.8362 8.3776 8.3776 k = 0.1774 0.2071 0.2487 ( 2369 PWs) bands (ev): -21.3138 -21.3138 -14.5196 -14.5196 -6.5122 -6.5122 -5.4790 -5.4790 -4.7432 -4.7432 -4.7249 -4.7249 -0.9874 -0.9874 -0.9415 -0.9415 4.4639 4.4639 4.4882 4.4882 6.7699 6.7699 8.3909 8.3909 k = 0.1713 0.1999 0.2401 ( 2369 PWs) bands (ev): -21.3147 -21.3147 -14.5220 -14.5220 -6.5100 -6.5100 -5.4789 -5.4789 -4.7278 -4.7278 -4.7096 -4.7096 -0.9956 -0.9956 -0.9497 -0.9497 4.4628 4.4628 4.4874 4.4874 6.6994 6.6994 8.4058 8.4058 k = 0.1652 0.1928 0.2315 ( 2369 PWs) bands (ev): -21.3156 -21.3156 -14.5241 -14.5241 -6.5147 -6.5147 -5.4711 -5.4711 -4.7125 -4.7125 -4.6943 -4.6943 -1.0035 -1.0035 -0.9576 -0.9576 4.4595 4.4595 4.4842 4.4842 6.6258 6.6258 8.4210 8.4210 k = 0.1591 0.1857 0.2229 ( 2369 PWs) bands (ev): -21.3165 -21.3165 -14.5260 -14.5260 -6.5259 -6.5259 -5.4557 -5.4557 -4.6973 -4.6973 -4.6791 -4.6791 -1.0111 -1.0111 -0.9652 -0.9652 4.4538 4.4538 4.4787 4.4787 6.5502 6.5502 8.4354 8.4354 k = 0.1530 0.1785 0.2144 ( 2369 PWs) bands (ev): -21.3174 -21.3174 -14.5275 -14.5275 -6.5430 -6.5430 -5.4335 -5.4335 -4.6824 -4.6824 -4.6641 -4.6641 -1.0182 -1.0182 -0.9724 -0.9724 4.4457 4.4457 4.4708 4.4708 6.4732 6.4732 8.4481 8.4481 k = 0.1469 0.1714 0.2058 ( 2369 PWs) bands (ev): -21.3183 -21.3183 -14.5288 -14.5288 -6.5653 -6.5653 -5.4052 -5.4052 -4.6676 -4.6676 -4.6494 -4.6494 -1.0249 -1.0249 -0.9790 -0.9790 4.4354 4.4354 4.4606 4.4606 6.3955 6.3955 8.4587 8.4587 k = 0.1407 0.1642 0.1972 ( 2375 PWs) bands (ev): -21.3192 -21.3192 -14.5299 -14.5299 -6.5918 -6.5918 -5.3719 -5.3719 -4.6531 -4.6531 -4.6349 -4.6349 -1.0311 -1.0311 -0.9852 -0.9852 4.4229 4.4229 4.4483 4.4483 6.3178 6.3178 8.4668 8.4668 k = 0.1346 0.1571 0.1886 ( 2387 PWs) bands (ev): -21.3201 -21.3201 -14.5307 -14.5307 -6.6217 -6.6217 -5.3344 -5.3344 -4.6389 -4.6389 -4.6207 -4.6207 -1.0367 -1.0367 -0.9908 -0.9908 4.4084 4.4084 4.4338 4.4338 6.2404 6.2404 8.4720 8.4720 k = 0.1285 0.1500 0.1801 ( 2393 PWs) bands (ev): -21.3210 -21.3210 -14.5313 -14.5313 -6.6541 -6.6541 -5.2937 -5.2937 -4.6251 -4.6251 -4.6069 -4.6069 -1.0417 -1.0417 -0.9958 -0.9958 4.3919 4.3919 4.4174 4.4174 6.1638 6.1638 8.4745 8.4745 k = 0.1224 0.1428 0.1715 ( 2381 PWs) bands (ev): -21.3218 -21.3218 -14.5317 -14.5317 -6.6881 -6.6881 -5.2505 -5.2505 -4.6117 -4.6117 -4.5935 -4.5935 -1.0462 -1.0462 -1.0002 -1.0002 4.3738 4.3738 4.3994 4.3994 6.0883 6.0883 8.4743 8.4743 k = 0.1163 0.1357 0.1629 ( 2381 PWs) bands (ev): -21.3227 -21.3227 -14.5318 -14.5318 -6.7232 -6.7232 -5.2058 -5.2058 -4.5987 -4.5987 -4.5806 -4.5806 -1.0500 -1.0500 -1.0040 -1.0040 4.3542 4.3542 4.3798 4.3798 6.0142 6.0142 8.4714 8.4714 k = 0.1101 0.1285 0.1543 ( 2381 PWs) bands (ev): -21.3235 -21.3235 -14.5318 -14.5318 -6.7587 -6.7587 -5.1600 -5.1600 -4.5862 -4.5862 -4.5681 -4.5681 -1.0533 -1.0533 -1.0073 -1.0073 4.3334 4.3334 4.3590 4.3590 5.9419 5.9419 8.4662 8.4662 k = 0.1040 0.1214 0.1458 ( 2381 PWs) bands (ev): -21.3243 -21.3243 -14.5316 -14.5316 -6.7943 -6.7943 -5.1139 -5.1139 -4.5742 -4.5742 -4.5561 -4.5561 -1.0559 -1.0559 -1.0099 -1.0099 4.3117 4.3117 4.3372 4.3372 5.8717 5.8717 8.4589 8.4589 k = 0.0979 0.1143 0.1372 ( 2375 PWs) bands (ev): -21.3251 -21.3251 -14.5312 -14.5312 -6.8294 -6.8294 -5.0679 -5.0679 -4.5628 -4.5628 -4.5447 -4.5447 -1.0581 -1.0581 -1.0120 -1.0120 4.2892 4.2892 4.3148 4.3148 5.8038 5.8038 8.4498 8.4498 k = 0.0918 0.1071 0.1286 ( 2369 PWs) bands (ev): -21.3259 -21.3259 -14.5308 -14.5308 -6.8637 -6.8637 -5.0225 -5.0225 -4.5519 -4.5519 -4.5339 -4.5339 -1.0597 -1.0597 -1.0135 -1.0135 4.2663 4.2663 4.2918 4.2918 5.7384 5.7384 8.4392 8.4392 k = 0.0857 0.1000 0.1200 ( 2372 PWs) bands (ev): -21.3266 -21.3266 -14.5302 -14.5302 -6.8969 -6.8969 -4.9781 -4.9781 -4.5417 -4.5417 -4.5236 -4.5236 -1.0608 -1.0608 -1.0146 -1.0146 4.2433 4.2433 4.2687 4.2687 5.6759 5.6759 8.4275 8.4275 k = 0.0795 0.0928 0.1115 ( 2372 PWs) bands (ev): -21.3273 -21.3273 -14.5295 -14.5295 -6.9287 -6.9287 -4.9351 -4.9351 -4.5320 -4.5320 -4.5140 -4.5140 -1.0615 -1.0615 -1.0153 -1.0153 4.2203 4.2203 4.2457 4.2458 5.6164 5.6164 8.4151 8.4151 k = 0.0734 0.0857 0.1029 ( 2369 PWs) bands (ev): -21.3279 -21.3279 -14.5288 -14.5288 -6.9590 -6.9590 -4.8939 -4.8939 -4.5230 -4.5230 -4.5051 -4.5051 -1.0618 -1.0618 -1.0155 -1.0155 4.1978 4.1978 4.2232 4.2232 5.5602 5.5602 8.4022 8.4022 k = 0.0673 0.0785 0.0943 ( 2369 PWs) bands (ev): -21.3285 -21.3285 -14.5280 -14.5280 -6.9875 -6.9875 -4.8547 -4.8547 -4.5147 -4.5147 -4.4968 -4.4968 -1.0617 -1.0617 -1.0155 -1.0155 4.1760 4.1760 4.2013 4.2013 5.5076 5.5076 8.3891 8.3891 k = 0.0612 0.0714 0.0857 ( 2357 PWs) bands (ev): -21.3291 -21.3291 -14.5272 -14.5272 -7.0140 -7.0140 -4.8179 -4.8179 -4.5070 -4.5070 -4.4891 -4.4891 -1.0614 -1.0614 -1.0151 -1.0151 4.1552 4.1552 4.1803 4.1803 5.4587 5.4587 8.3762 8.3762 k = 0.0551 0.0643 0.0772 ( 2357 PWs) bands (ev): -21.3296 -21.3296 -14.5264 -14.5264 -7.0384 -7.0384 -4.7838 -4.7838 -4.5001 -4.5001 -4.4822 -4.4822 -1.0609 -1.0609 -1.0146 -1.0146 4.1354 4.1354 4.1606 4.1606 5.4137 5.4137 8.3638 8.3638 k = 0.0490 0.0571 0.0686 ( 2345 PWs) bands (ev): -21.3301 -21.3301 -14.5256 -14.5256 -7.0605 -7.0605 -4.7526 -4.7526 -4.4938 -4.4938 -4.4760 -4.4760 -1.0602 -1.0602 -1.0139 -1.0139 4.1172 4.1172 4.1422 4.1422 5.3729 5.3729 8.3519 8.3519 k = 0.0428 0.0500 0.0600 ( 2345 PWs) bands (ev): -21.3305 -21.3305 -14.5249 -14.5249 -7.0803 -7.0803 -4.7245 -4.7245 -4.4882 -4.4882 -4.4705 -4.4705 -1.0595 -1.0595 -1.0131 -1.0131 4.1005 4.1005 4.1255 4.1255 5.3364 5.3364 8.3410 8.3410 k = 0.0367 0.0428 0.0514 ( 2345 PWs) bands (ev): -21.3309 -21.3309 -14.5243 -14.5243 -7.0976 -7.0976 -4.6997 -4.6997 -4.4834 -4.4834 -4.4657 -4.4657 -1.0587 -1.0587 -1.0123 -1.0123 4.0856 4.0856 4.1106 4.1106 5.3045 5.3045 8.3311 8.3311 k = 0.0306 0.0357 0.0429 ( 2351 PWs) bands (ev): -21.3312 -21.3312 -14.5237 -14.5237 -7.1125 -7.1125 -4.6785 -4.6785 -4.4792 -4.4792 -4.4616 -4.4616 -1.0580 -1.0580 -1.0115 -1.0115 4.0728 4.0728 4.0976 4.0976 5.2771 5.2771 8.3225 8.3225 k = 0.0245 0.0286 0.0343 ( 2364 PWs) bands (ev): -21.3315 -21.3315 -14.5232 -14.5232 -7.1247 -7.1247 -4.6609 -4.6609 -4.4759 -4.4759 -4.4583 -4.4583 -1.0573 -1.0573 -1.0108 -1.0108 4.0620 4.0620 4.0869 4.0869 5.2546 5.2546 8.3153 8.3153 k = 0.0184 0.0214 0.0257 ( 2361 PWs) bands (ev): -21.3317 -21.3317 -14.5228 -14.5228 -7.1342 -7.1342 -4.6471 -4.6471 -4.4732 -4.4732 -4.4557 -4.4557 -1.0567 -1.0567 -1.0102 -1.0102 4.0535 4.0535 4.0783 4.0783 5.2369 5.2369 8.3095 8.3095 k = 0.0122 0.0143 0.0171 ( 2361 PWs) bands (ev): -21.3318 -21.3318 -14.5225 -14.5225 -7.1411 -7.1411 -4.6372 -4.6372 -4.4713 -4.4713 -4.4538 -4.4538 -1.0563 -1.0563 -1.0098 -1.0098 4.0474 4.0474 4.0722 4.0722 5.2242 5.2242 8.3054 8.3054 k = 0.0061 0.0071 0.0086 ( 2361 PWs) bands (ev): -21.3319 -21.3319 -14.5223 -14.5223 -7.1452 -7.1452 -4.6312 -4.6312 -4.4702 -4.4702 -4.4527 -4.4527 -1.0560 -1.0560 -1.0095 -1.0095 4.0437 4.0437 4.0685 4.0685 5.2166 5.2166 8.3029 8.3029 k = 0.0000 0.0000 0.0000 ( 2361 PWs) bands (ev): -21.3320 -21.3320 -14.5222 -14.5222 -7.1466 -7.1466 -4.6292 -4.6292 -4.4698 -4.4698 -4.4523 -4.4523 -1.0559 -1.0559 -1.0094 -1.0094 4.0425 4.0425 4.0672 4.0672 5.2141 5.2141 8.3020 8.3020 k = 0.0000 0.0000 0.0000 ( 2361 PWs) bands (ev): -21.3320 -21.3320 -14.5222 -14.5222 -7.1466 -7.1466 -4.6292 -4.6292 -4.4698 -4.4698 -4.4523 -4.4523 -1.0559 -1.0559 -1.0094 -1.0094 4.0425 4.0425 4.0672 4.0672 5.2141 5.2141 8.3020 8.3020 k = 0.0098-0.0084 0.0000 ( 2361 PWs) bands (ev): -21.3319 -21.3319 -14.5222 -14.5222 -7.1466 -7.1466 -4.6309 -4.6289 -4.4709 -4.4689 -4.4525 -4.4525 -1.0560 -1.0560 -1.0095 -1.0095 4.0421 4.0424 4.0670 4.0670 5.2178 5.2184 8.3010 8.3012 k = 0.0196-0.0168 0.0000 ( 2363 PWs) bands (ev): -21.3318 -21.3318 -14.5219 -14.5219 -7.1468 -7.1468 -4.6338 -4.6299 -4.4723 -4.4684 -4.4529 -4.4528 -1.0563 -1.0562 -1.0098 -1.0097 4.0412 4.0419 4.0664 4.0665 5.2295 5.2306 8.2981 8.2986 k = 0.0294-0.0252 0.0000 ( 2363 PWs) bands (ev): -21.3317 -21.3317 -14.5215 -14.5215 -7.1470 -7.1470 -4.6380 -4.6323 -4.4738 -4.4682 -4.4537 -4.4533 -1.0569 -1.0566 -1.0104 -1.0101 4.0395 4.0406 4.0657 4.0662 5.2488 5.2506 8.2935 8.2942 k = 0.0392-0.0336 0.0000 ( 2363 PWs) bands (ev): -21.3315 -21.3315 -14.5209 -14.5209 -7.1473 -7.1473 -4.6435 -4.6361 -4.4756 -4.4683 -4.4548 -4.4540 -1.0577 -1.0571 -1.0112 -1.0106 4.0368 4.0385 4.0654 4.0665 5.2755 5.2779 8.2871 8.2881 k = 0.0490-0.0420 0.0000 ( 2367 PWs) bands (ev): -21.3312 -21.3312 -14.5202 -14.5202 -7.1478 -7.1477 -4.6500 -4.6411 -4.4777 -4.4688 -4.4564 -4.4548 -1.0589 -1.0576 -1.0123 -1.0110 4.0332 4.0355 4.0660 4.0677 5.3091 5.3120 8.2792 8.2804 k = 0.0588-0.0504 0.0000 ( 2363 PWs) bands (ev): -21.3308 -21.3308 -14.5193 -14.5193 -7.1483 -7.1482 -4.6576 -4.6473 -4.4801 -4.4697 -4.4585 -4.4559 -1.0603 -1.0581 -1.0136 -1.0115 4.0290 4.0320 4.0674 4.0698 5.3489 5.3524 8.2697 8.2713 k = 0.0686-0.0588 0.0000 ( 2363 PWs) bands (ev): -21.3304 -21.3304 -14.5183 -14.5182 -7.1488 -7.1488 -4.6662 -4.6546 -4.4828 -4.4709 -4.4611 -4.4571 -1.0620 -1.0587 -1.0151 -1.0118 4.0246 4.0282 4.0696 4.0726 5.3945 5.3985 8.2589 8.2607 k = 0.0784-0.0672 0.0000 ( 2367 PWs) bands (ev): -21.3299 -21.3299 -14.5171 -14.5170 -7.1495 -7.1494 -4.6757 -4.6630 -4.4861 -4.4724 -4.4643 -4.4586 -1.0639 -1.0592 -1.0168 -1.0120 4.0204 4.0247 4.0725 4.0762 5.4452 5.4497 8.2469 8.2491 k = 0.0882-0.0756 0.0000 ( 2367 PWs) bands (ev): -21.3294 -21.3294 -14.5157 -14.5156 -7.1502 -7.1501 -4.6861 -4.6724 -4.4898 -4.4741 -4.4681 -4.4603 -1.0661 -1.0596 -1.0186 -1.0121 4.0169 4.0218 4.0760 4.0804 5.5003 5.5053 8.2339 8.2364 k = 0.0980-0.0840 0.0000 ( 2369 PWs) bands (ev): -21.3289 -21.3288 -14.5142 -14.5141 -7.1509 -7.1509 -4.6973 -4.6828 -4.4941 -4.4762 -4.4724 -4.4622 -1.0686 -1.0599 -1.0206 -1.0120 4.0143 4.0199 4.0800 4.0852 5.5594 5.5649 8.2202 8.2230 k = 0.1078-0.0924 0.0000 ( 2367 PWs) bands (ev): -21.3282 -21.3282 -14.5126 -14.5125 -7.1517 -7.1516 -4.7092 -4.6939 -4.4991 -4.4789 -4.4769 -4.4644 -1.0711 -1.0601 -1.0227 -1.0117 4.0128 4.0191 4.0845 4.0904 5.6217 5.6277 8.2060 8.2092 k = 0.1176-0.1008 0.0000 ( 2371 PWs) bands (ev): -21.3275 -21.3275 -14.5108 -14.5107 -7.1525 -7.1524 -4.7218 -4.7059 -4.5048 -4.4840 -4.4798 -4.4669 -1.0738 -1.0602 -1.0247 -1.0111 4.0126 4.0197 4.0893 4.0960 5.6867 5.6933 8.1915 8.1951 k = 0.1275-0.1092 0.0000 ( 2373 PWs) bands (ev): -21.3268 -21.3268 -14.5089 -14.5088 -7.1533 -7.1533 -4.7351 -4.7187 -4.5111 -4.4904 -4.4822 -4.4695 -1.0764 -1.0600 -1.0268 -1.0103 4.0138 4.0217 4.0945 4.1021 5.7537 5.7609 8.1772 8.1812 k = 0.1373-0.1176 0.0000 ( 2375 PWs) bands (ev): -21.3261 -21.3260 -14.5068 -14.5067 -7.1541 -7.1541 -4.7490 -4.7321 -4.5182 -4.4976 -4.4847 -4.4723 -1.0791 -1.0597 -1.0287 -1.0093 4.0164 4.0252 4.1000 4.1085 5.8223 5.8301 8.1633 8.1678 k = 0.1471-0.1260 0.0000 ( 2379 PWs) bands (ev): -21.3252 -21.3252 -14.5047 -14.5046 -7.1550 -7.1549 -4.7635 -4.7462 -4.5259 -4.5055 -4.4873 -4.4753 -1.0816 -1.0591 -1.0306 -1.0080 4.0205 4.0302 4.1058 4.1153 5.8917 5.9001 8.1501 8.1551 k = 0.1569-0.1344 0.0000 ( 2373 PWs) bands (ev): -21.3244 -21.3244 -14.5024 -14.5023 -7.1558 -7.1557 -4.7785 -4.7609 -4.5343 -4.5141 -4.4899 -4.4784 -1.0840 -1.0583 -1.0322 -1.0064 4.0258 4.0366 4.1118 4.1225 5.9614 5.9704 8.1382 8.1437 k = 0.1667-0.1428 0.0000 ( 2369 PWs) bands (ev): -21.3235 -21.3235 -14.5001 -14.4999 -7.1565 -7.1564 -4.7940 -4.7763 -4.5434 -4.5233 -4.4926 -4.4816 -1.0862 -1.0573 -1.0336 -1.0046 4.0324 4.0444 4.1181 4.1301 6.0306 6.0402 8.1279 8.1340 k = 0.1765-0.1512 0.0000 ( 2369 PWs) bands (ev): -21.3226 -21.3226 -14.4976 -14.4975 -7.1572 -7.1571 -4.8101 -4.7922 -4.5530 -4.5331 -4.4954 -4.4849 -1.0880 -1.0560 -1.0346 -1.0025 4.0400 4.0534 4.1247 4.1381 6.0987 6.1090 8.1196 8.1263 k = 0.1863-0.1596 0.0000 ( 2367 PWs) bands (ev): -21.3216 -21.3216 -14.4951 -14.4949 -7.1579 -7.1578 -4.8266 -4.8087 -4.5631 -4.5434 -4.4983 -4.4883 -1.0896 -1.0546 -1.0352 -1.0001 4.0485 4.0633 4.1317 4.1466 6.1651 6.1760 8.1139 8.1211 k = 0.1961-0.1680 0.0000 ( 2365 PWs) bands (ev): -21.3207 -21.3207 -14.4924 -14.4923 -7.1584 -7.1584 -4.8436 -4.8257 -4.5737 -4.5542 -4.5013 -4.4917 -1.0908 -1.0530 -1.0353 -0.9975 4.0576 4.0739 4.1394 4.1557 6.2289 6.2405 8.1111 8.1189 k = 0.2059-0.1764 0.0000 ( 2371 PWs) bands (ev): -21.3197 -21.3197 -14.4898 -14.4896 -7.1589 -7.1589 -4.8611 -4.8432 -4.5846 -4.5655 -4.5043 -4.4952 -1.0916 -1.0515 -1.0348 -0.9945 4.0670 4.0846 4.1478 4.1656 6.2896 6.3017 8.1116 8.1200 k = 0.2157-0.1848 0.0000 ( 2371 PWs) bands (ev): -21.3187 -21.3187 -14.4870 -14.4869 -7.1593 -7.1592 -4.8790 -4.8613 -4.5958 -4.5770 -4.5073 -4.4987 -1.0920 -1.0499 -1.0336 -0.9913 4.0764 4.0950 4.1574 4.1763 6.3464 6.3591 8.1158 8.1247 k = 0.2255-0.1932 0.0000 ( 2371 PWs) bands (ev): -21.3177 -21.3177 -14.4842 -14.4841 -7.1596 -7.1595 -4.8973 -4.8798 -4.6073 -4.5888 -4.5104 -4.5023 -1.0920 -1.0485 -1.0315 -0.9879 4.0854 4.1045 4.1686 4.1880 6.3988 6.4120 8.1239 8.1333 k = 0.2353-0.2016 0.0000 ( 2373 PWs) bands (ev): -21.3167 -21.3167 -14.4814 -14.4812 -7.1598 -7.1597 -4.9160 -4.8988 -4.6189 -4.6008 -4.5135 -4.5058 -1.0915 -1.0471 -1.0287 -0.9841 4.0938 4.1128 4.1815 4.2008 6.4463 6.4599 8.1360 8.1459 k = 0.2451-0.2100 0.0000 ( 2369 PWs) bands (ev): -21.3156 -21.3156 -14.4785 -14.4784 -7.1599 -7.1597 -4.9350 -4.9181 -4.6305 -4.6129 -4.5166 -4.5093 -1.0906 -1.0458 -1.0251 -0.9801 4.1013 4.1196 4.1961 4.2147 6.4885 6.5024 8.1520 8.1622 k = 0.2549-0.2184 0.0000 ( 2365 PWs) bands (ev): -21.3146 -21.3146 -14.4756 -14.4755 -7.1598 -7.1597 -4.9543 -4.9379 -4.6421 -4.6250 -4.5197 -4.5128 -1.0893 -1.0445 -1.0208 -0.9759 4.1078 4.1250 4.2122 4.2297 6.5252 6.5393 8.1715 8.1820 k = 0.2647-0.2268 0.0000 ( 2361 PWs) bands (ev): -21.3136 -21.3136 -14.4727 -14.4726 -7.1596 -7.1595 -4.9739 -4.9579 -4.6536 -4.6370 -4.5228 -4.5163 -1.0875 -1.0431 -1.0160 -0.9714 4.1133 4.1292 4.2295 4.2458 6.5564 6.5706 8.1941 8.2047 k = 0.2745-0.2352 0.0000 ( 2361 PWs) bands (ev): -21.3125 -21.3125 -14.4698 -14.4697 -7.1592 -7.1591 -4.9937 -4.9783 -4.6649 -4.6489 -4.5258 -4.5197 -1.0854 -1.0415 -1.0107 -0.9667 4.1177 4.1323 4.2477 4.2626 6.5822 6.5963 8.2189 8.2295 k = 0.2843-0.2436 0.0000 ( 2359 PWs) bands (ev): -21.3115 -21.3115 -14.4670 -14.4668 -7.1587 -7.1586 -5.0136 -4.9988 -4.6760 -4.6606 -4.5288 -4.5231 -1.0828 -1.0399 -1.0050 -0.9618 4.1212 4.1344 4.2665 4.2800 6.6028 6.6168 8.2450 8.2555 k = 0.2941-0.2520 0.0000 ( 2359 PWs) bands (ev): -21.3105 -21.3105 -14.4641 -14.4640 -7.1581 -7.1580 -5.0336 -5.0195 -4.6868 -4.6721 -4.5318 -4.5264 -1.0800 -1.0381 -0.9989 -0.9568 4.1236 4.1356 4.2856 4.2979 6.6187 6.6325 8.2714 8.2817 k = 0.3039-0.2604 0.0000 ( 2357 PWs) bands (ev): -21.3096 -21.3095 -14.4613 -14.4612 -7.1574 -7.1573 -5.0537 -5.0401 -4.6973 -4.6833 -4.5347 -4.5297 -1.0768 -1.0362 -0.9925 -0.9516 4.1251 4.1360 4.3048 4.3161 6.6304 6.6437 8.2971 8.3070 k = 0.3137-0.2688 0.0000 ( 2345 PWs) bands (ev): -21.3086 -21.3086 -14.4586 -14.4584 -7.1565 -7.1564 -5.0736 -5.0608 -4.7074 -4.6941 -4.5375 -4.5328 -1.0733 -1.0341 -0.9857 -0.9463 4.1259 4.1357 4.3241 4.3343 6.6383 6.6512 8.3209 8.3305 k = 0.3235-0.2772 0.0000 ( 2349 PWs) bands (ev): -21.3077 -21.3077 -14.4559 -14.4557 -7.1555 -7.1554 -5.0934 -5.0812 -4.7171 -4.7045 -4.5403 -4.5359 -1.0697 -1.0321 -0.9788 -0.9410 4.1258 4.1347 4.3431 4.3523 6.6430 6.6554 8.3422 8.3513 k = 0.3333-0.2856 0.0000 ( 2353 PWs) bands (ev): -21.3068 -21.3068 -14.4532 -14.4531 -7.1544 -7.1543 -5.1129 -5.1015 -4.7263 -4.7144 -4.5430 -4.5388 -1.0659 -1.0299 -0.9717 -0.9356 4.1251 4.1332 4.3617 4.3702 6.6450 6.6568 8.3602 8.3687 k = 0.3431-0.2940 0.0000 ( 2347 PWs) bands (ev): -21.3059 -21.3059 -14.4507 -14.4506 -7.1532 -7.1531 -5.1320 -5.1213 -4.7351 -4.7239 -4.5455 -4.5417 -1.0619 -1.0278 -0.9645 -0.9302 4.1238 4.1311 4.3799 4.3876 6.6448 6.6560 8.3747 8.3826 k = 0.3529-0.3024 0.0000 ( 2351 PWs) bands (ev): -21.3051 -21.3051 -14.4482 -14.4481 -7.1520 -7.1518 -5.1507 -5.1407 -4.7433 -4.7330 -4.5479 -4.5444 -1.0578 -1.0256 -0.9573 -0.9249 4.1219 4.1285 4.3975 4.4045 6.6427 6.6534 8.3855 8.3928 k = 0.3627-0.3108 0.0000 ( 2352 PWs) bands (ev): -21.3043 -21.3043 -14.4459 -14.4458 -7.1506 -7.1505 -5.1687 -5.1595 -4.7511 -4.7415 -4.5503 -4.5470 -1.0537 -1.0235 -0.9501 -0.9197 4.1196 4.1256 4.4145 4.4208 6.6394 6.6494 8.3928 8.3996 k = 0.3725-0.3192 0.0000 ( 2346 PWs) bands (ev): -21.3035 -21.3035 -14.4437 -14.4435 -7.1492 -7.1491 -5.1861 -5.1776 -4.7583 -4.7495 -4.5524 -4.5494 -1.0496 -1.0215 -0.9429 -0.9146 4.1169 4.1223 4.4306 4.4364 6.6350 6.6444 8.3970 8.4031 k = 0.3824-0.3276 0.0000 ( 2348 PWs) bands (ev): -21.3028 -21.3028 -14.4416 -14.4414 -7.1478 -7.1477 -5.2028 -5.1950 -4.7651 -4.7569 -4.5545 -4.5517 -1.0456 -1.0195 -0.9359 -0.9097 4.1140 4.1189 4.4459 4.4511 6.6300 6.6387 8.3985 8.4040 k = 0.3922-0.3360 0.0000 ( 2350 PWs) bands (ev): -21.3021 -21.3021 -14.4396 -14.4395 -7.1464 -7.1463 -5.2185 -5.2114 -4.7712 -4.7638 -4.5564 -4.5539 -1.0416 -1.0177 -0.9291 -0.9050 4.1109 4.1152 4.4602 4.4649 6.6245 6.6325 8.3977 8.4027 k = 0.4020-0.3444 0.0000 ( 2362 PWs) bands (ev): -21.3015 -21.3015 -14.4377 -14.4377 -7.1451 -7.1450 -5.2332 -5.2268 -4.7769 -4.7701 -4.5582 -4.5559 -1.0378 -1.0160 -0.9226 -0.9006 4.1077 4.1115 4.4736 4.4777 6.6189 6.6262 8.3953 8.3997 k = 0.4118-0.3528 0.0000 ( 2362 PWs) bands (ev): -21.3010 -21.3010 -14.4361 -14.4360 -7.1437 -7.1436 -5.2468 -5.2411 -4.7819 -4.7759 -4.5597 -4.5577 -1.0341 -1.0145 -0.9164 -0.8966 4.1045 4.1079 4.4858 4.4895 6.6133 6.6199 8.3916 8.3955 k = 0.4216-0.3612 0.0000 ( 2362 PWs) bands (ev): -21.3005 -21.3005 -14.4345 -14.4344 -7.1424 -7.1423 -5.2592 -5.2542 -4.7864 -4.7811 -4.5612 -4.5594 -1.0306 -1.0131 -0.9105 -0.8930 4.1013 4.1043 4.4970 4.5002 6.6079 6.6138 8.3873 8.3906 k = 0.4314-0.3696 0.0000 ( 2366 PWs) bands (ev): -21.3000 -21.3000 -14.4332 -14.4331 -7.1412 -7.1412 -5.2704 -5.2660 -4.7904 -4.7858 -4.5624 -4.5609 -1.0273 -1.0120 -0.9051 -0.8898 4.0984 4.1010 4.5069 4.5097 6.6029 6.6081 8.3825 8.3854 k = 0.4412-0.3780 0.0000 ( 2360 PWs) bands (ev): -21.2996 -21.2996 -14.4320 -14.4319 -7.1402 -7.1401 -5.2801 -5.2764 -4.7938 -4.7898 -4.5635 -4.5622 -1.0243 -1.0112 -0.9002 -0.8870 4.0957 4.0979 4.5156 4.5180 6.5984 6.6028 8.3778 8.3803 k = 0.4510-0.3864 0.0000 ( 2358 PWs) bands (ev): -21.2993 -21.2993 -14.4309 -14.4309 -7.1392 -7.1391 -5.2885 -5.2854 -4.7966 -4.7933 -4.5644 -4.5633 -1.0215 -1.0106 -0.8958 -0.8848 4.0933 4.0951 4.5231 4.5251 6.5944 6.5981 8.3734 8.3754 k = 0.4608-0.3948 0.0000 ( 2354 PWs) bands (ev): -21.2990 -21.2990 -14.4301 -14.4300 -7.1384 -7.1383 -5.2954 -5.2929 -4.7988 -4.7962 -4.5652 -4.5643 -1.0190 -1.0103 -0.8919 -0.8831 4.0913 4.0927 4.5293 4.5309 6.5912 6.5941 8.3695 8.3711 k = 0.4706-0.4032 0.0000 ( 2354 PWs) bands (ev): -21.2988 -21.2988 -14.4294 -14.4294 -7.1377 -7.1377 -5.3007 -5.2989 -4.8005 -4.7985 -4.5657 -4.5650 -1.0168 -1.0103 -0.8886 -0.8820 4.0897 4.0907 4.5342 4.5354 6.5886 6.5909 8.3664 8.3676 k = 0.4804-0.4116 0.0000 ( 2360 PWs) bands (ev): -21.2986 -21.2986 -14.4289 -14.4289 -7.1373 -7.1372 -5.3045 -5.3032 -4.8016 -4.8003 -4.5661 -4.5656 -1.0149 -1.0106 -0.8859 -0.8816 4.0886 4.0893 4.5378 4.5386 6.5869 6.5884 8.3641 8.3649 k = 0.4902-0.4200 0.0000 ( 2362 PWs) bands (ev): -21.2985 -21.2985 -14.4287 -14.4286 -7.1370 -7.1370 -5.3066 -5.3060 -4.8022 -4.8015 -4.5662 -4.5660 -1.0134 -1.0112 -0.8839 -0.8817 4.0879 4.0883 4.5400 4.5404 6.5860 6.5867 8.3627 8.3631 k = 0.5000-0.4284 0.0000 ( 2360 PWs) bands (ev): -21.2985 -21.2985 -14.4286 -14.4286 -7.1369 -7.1369 -5.3071 -5.3071 -4.8021 -4.8021 -4.5662 -4.5662 -1.0121 -1.0121 -0.8825 -0.8825 4.0879 4.0879 4.5409 4.5409 6.5859 6.5859 8.3624 8.3624 k = 0.5000-0.4284 0.0000 ( 2360 PWs) bands (ev): -21.2985 -21.2985 -14.4286 -14.4286 -7.1369 -7.1369 -5.3071 -5.3071 -4.8021 -4.8021 -4.5662 -4.5662 -1.0121 -1.0121 -0.8825 -0.8825 4.0879 4.0879 4.5409 4.5409 6.5859 6.5859 8.3624 8.3624 k = 0.5020-0.4262-0.0124 ( 2364 PWs) bands (ev): -21.2985 -21.2985 -14.4285 -14.4285 -7.1367 -7.1367 -5.3068 -5.3068 -4.8025 -4.8023 -4.5671 -4.5670 -1.0127 -1.0126 -0.8831 -0.8831 4.0890 4.0891 4.5412 4.5412 6.5869 6.5874 8.3625 8.3627 k = 0.5039-0.4239-0.0248 ( 2360 PWs) bands (ev): -21.2984 -21.2984 -14.4283 -14.4283 -7.1360 -7.1360 -5.3057 -5.3057 -4.8034 -4.8031 -4.5696 -4.5694 -1.0145 -1.0143 -0.8849 -0.8849 4.0926 4.0929 4.5422 4.5422 6.5902 6.5912 8.3630 8.3633 k = 0.5059-0.4216-0.0372 ( 2361 PWs) bands (ev): -21.2983 -21.2983 -14.4279 -14.4279 -7.1349 -7.1348 -5.3040 -5.3040 -4.8048 -4.8044 -4.5737 -4.5735 -1.0175 -1.0172 -0.8879 -0.8879 4.0986 4.0990 4.5440 4.5440 6.5958 6.5973 8.3641 8.3645 k = 0.5078-0.4193-0.0496 ( 2363 PWs) bands (ev): -21.2982 -21.2982 -14.4275 -14.4275 -7.1333 -7.1333 -5.3016 -5.3016 -4.8068 -4.8063 -4.5795 -4.5792 -1.0215 -1.0212 -0.8921 -0.8921 4.1069 4.1075 4.5464 4.5464 6.6036 6.6055 8.3660 8.3666 k = 0.5098-0.4170-0.0620 ( 2364 PWs) bands (ev): -21.2980 -21.2980 -14.4269 -14.4269 -7.1313 -7.1312 -5.2985 -5.2985 -4.8094 -4.8087 -4.5868 -4.5864 -1.0267 -1.0262 -0.8974 -0.8974 4.1176 4.1183 4.5494 4.5495 6.6132 6.6155 8.3689 8.3697 k = 0.5117-0.4148-0.0744 ( 2360 PWs) bands (ev): -21.2978 -21.2978 -14.4262 -14.4261 -7.1288 -7.1288 -5.2947 -5.2947 -4.8125 -4.8116 -4.5956 -4.5951 -1.0329 -1.0324 -0.9039 -0.9039 4.1306 4.1314 4.5532 4.5532 6.6244 6.6272 8.3734 8.3743 k = 0.5137-0.4125-0.0868 ( 2363 PWs) bands (ev): -21.2975 -21.2975 -14.4253 -14.4253 -7.1259 -7.1259 -5.2904 -5.2903 -4.8161 -4.8151 -4.6058 -4.6052 -1.0401 -1.0395 -0.9116 -0.9115 4.1459 4.1467 4.5576 4.5577 6.6370 6.6401 8.3799 8.3810 k = 0.5156-0.4102-0.0991 ( 2357 PWs) bands (ev): -21.2972 -21.2972 -14.4244 -14.4243 -7.1225 -7.1225 -5.2853 -5.2853 -4.8203 -4.8191 -4.6174 -4.6167 -1.0483 -1.0476 -0.9202 -0.9202 4.1632 4.1642 4.5627 4.5628 6.6504 6.6539 8.3887 8.3900 k = 0.5176-0.4079-0.1115 ( 2359 PWs) bands (ev): -21.2969 -21.2969 -14.4233 -14.4233 -7.1187 -7.1187 -5.2797 -5.2797 -4.8250 -4.8237 -4.6303 -4.6294 -1.0574 -1.0567 -0.9300 -0.9299 4.1827 4.1837 4.5685 4.5685 6.6644 6.6683 8.4005 8.4020 k = 0.5195-0.4056-0.1239 ( 2357 PWs) bands (ev): -21.2965 -21.2965 -14.4222 -14.4221 -7.1145 -7.1144 -5.2735 -5.2735 -4.8303 -4.8287 -4.6444 -4.6434 -1.0673 -1.0665 -0.9407 -0.9406 4.2041 4.2052 4.5749 4.5749 6.6786 6.6827 8.4157 8.4173 k = 0.5215-0.4034-0.1363 ( 2358 PWs) bands (ev): -21.2961 -21.2961 -14.4209 -14.4209 -7.1098 -7.1097 -5.2667 -5.2667 -4.8361 -4.8343 -4.6595 -4.6583 -1.0780 -1.0772 -0.9524 -0.9523 4.2273 4.2285 4.5819 4.5819 6.6926 6.6970 8.4347 8.4364 k = 0.5234-0.4011-0.1487 ( 2358 PWs) bands (ev): -21.2957 -21.2957 -14.4196 -14.4195 -7.1047 -7.1046 -5.2594 -5.2594 -4.8424 -4.8404 -4.6756 -4.6743 -1.0894 -1.0885 -0.9649 -0.9649 4.2522 4.2534 4.5895 4.5896 6.7062 6.7107 8.4578 8.4597 k = 0.5254-0.3988-0.1611 ( 2354 PWs) bands (ev): -21.2953 -21.2953 -14.4182 -14.4181 -7.0991 -7.0991 -5.2516 -5.2515 -4.8492 -4.8470 -4.6926 -4.6911 -1.1014 -1.1004 -0.9783 -0.9783 4.2787 4.2799 4.5978 4.5978 6.7189 6.7235 8.4854 8.4874 k = 0.5274-0.3965-0.1735 ( 2353 PWs) bands (ev): -21.2948 -21.2948 -14.4168 -14.4167 -7.0931 -7.0931 -5.2433 -5.2432 -4.8565 -4.8540 -4.7104 -4.7086 -1.1139 -1.1129 -0.9925 -0.9925 4.3065 4.3078 4.6066 4.6067 6.7307 6.7354 8.5176 8.5197 k = 0.5293-0.3942-0.1859 ( 2355 PWs) bands (ev): -21.2944 -21.2944 -14.4153 -14.4152 -7.0867 -7.0867 -5.2345 -5.2345 -4.8643 -4.8616 -4.7288 -4.7267 -1.1268 -1.1258 -1.0075 -1.0074 4.3356 4.3369 4.6160 4.6161 6.7414 6.7461 8.5544 8.5566 k = 0.5313-0.3920-0.1983 ( 2351 PWs) bands (ev): -21.2939 -21.2939 -14.4137 -14.4137 -7.0799 -7.0799 -5.2254 -5.2254 -4.8726 -4.8695 -4.7477 -4.7454 -1.1400 -1.1390 -1.0230 -1.0229 4.3657 4.3670 4.6260 4.6260 6.7509 6.7556 8.5958 8.5980 k = 0.5332-0.3897-0.2107 ( 2359 PWs) bands (ev): -21.2934 -21.2934 -14.4122 -14.4121 -7.0727 -7.0726 -5.2159 -5.2159 -4.8814 -4.8780 -4.7670 -4.7644 -1.1535 -1.1525 -1.0391 -1.0390 4.3967 4.3979 4.6364 4.6365 6.7594 6.7639 8.6415 8.6437 k = 0.5352-0.3874-0.2231 ( 2365 PWs) bands (ev): -21.2929 -21.2929 -14.4106 -14.4105 -7.0650 -7.0650 -5.2061 -5.2061 -4.8906 -4.8869 -4.7866 -4.7836 -1.1672 -1.1662 -1.0558 -1.0557 4.4283 4.4295 4.6474 4.6475 6.7668 6.7712 8.6911 8.6934 k = 0.5371-0.3851-0.2355 ( 2361 PWs) bands (ev): -21.2924 -21.2924 -14.4091 -14.4090 -7.0570 -7.0569 -5.1960 -5.1960 -4.9003 -4.8962 -4.8064 -4.8030 -1.1809 -1.1799 -1.0728 -1.0727 4.4603 4.4615 4.6589 4.6590 6.7734 6.7776 8.7443 8.7467 k = 0.5391-0.3828-0.2479 ( 2363 PWs) bands (ev): -21.2918 -21.2918 -14.4075 -14.4074 -7.0485 -7.0485 -5.1857 -5.1856 -4.9104 -4.9059 -4.8263 -4.8224 -1.1946 -1.1937 -1.0902 -1.0901 4.4925 4.4937 4.6709 4.6709 6.7793 6.7833 8.8005 8.8028 k = 0.5410-0.3806-0.2603 ( 2355 PWs) bands (ev): -21.2913 -21.2913 -14.4060 -14.4059 -7.0397 -7.0396 -5.1752 -5.1752 -4.9210 -4.9159 -4.8461 -4.8417 -1.2082 -1.2073 -1.1078 -1.1077 4.5248 4.5259 4.6832 4.6833 6.7849 6.7886 8.8590 8.8613 k = 0.5430-0.3783-0.2727 ( 2355 PWs) bands (ev): -21.2908 -21.2908 -14.4045 -14.4045 -7.0304 -7.0304 -5.1646 -5.1645 -4.9319 -4.9263 -4.8658 -4.8608 -1.2216 -1.2207 -1.1255 -1.1254 4.5568 4.5578 4.6960 4.6961 6.7903 6.7937 8.9190 8.9213 k = 0.5449-0.3760-0.2850 ( 2353 PWs) bands (ev): -21.2903 -21.2903 -14.4031 -14.4030 -7.0208 -7.0208 -5.1539 -5.1538 -4.9431 -4.9370 -4.8852 -4.8797 -1.2348 -1.2339 -1.1433 -1.1432 4.5884 4.5893 4.7092 4.7093 6.7957 6.7989 8.9797 8.9820 k = 0.5469-0.3737-0.2974 ( 2354 PWs) bands (ev): -21.2899 -21.2899 -14.4018 -14.4017 -7.0109 -7.0109 -5.1432 -5.1431 -4.9547 -4.9480 -4.9043 -4.8981 -1.2476 -1.2467 -1.1611 -1.1610 4.6194 4.6202 4.7227 4.7228 6.8016 6.8044 9.0403 9.0426 k = 0.5488-0.3714-0.3098 ( 2356 PWs) bands (ev): -21.2894 -21.2894 -14.4005 -14.4004 -7.0006 -7.0006 -5.1325 -5.1324 -4.9665 -4.9592 -4.9230 -4.9162 -1.2600 -1.2592 -1.1787 -1.1786 4.6494 4.6502 4.7366 4.7367 6.8080 6.8105 9.0999 9.1021 k = 0.5508-0.3692-0.3222 ( 2349 PWs) bands (ev): -21.2890 -21.2890 -14.3993 -14.3992 -6.9899 -6.9899 -5.1220 -5.1219 -4.9784 -4.9706 -4.9411 -4.9337 -1.2719 -1.2712 -1.1961 -1.1960 4.6785 4.6792 4.7507 4.7508 6.8152 6.8174 9.1575 9.1596 k = 0.5528-0.3669-0.3346 ( 2345 PWs) bands (ev): -21.2885 -21.2885 -14.3982 -14.3982 -6.9790 -6.9790 -5.1116 -5.1114 -4.9905 -4.9823 -4.9586 -4.9507 -1.2833 -1.2827 -1.2131 -1.2130 4.7062 4.7068 4.7652 4.7653 6.8233 6.8252 9.2122 9.2142 k = 0.5547-0.3646-0.3470 ( 2346 PWs) bands (ev): -21.2882 -21.2882 -14.3972 -14.3972 -6.9677 -6.9677 -5.1015 -5.1013 -5.0026 -4.9942 -4.9752 -4.9670 -1.2942 -1.2936 -1.2296 -1.2295 4.7325 4.7330 4.7800 4.7801 6.8326 6.8342 9.2631 9.2649 k = 0.5567-0.3623-0.3594 ( 2351 PWs) bands (ev): -21.2878 -21.2878 -14.3964 -14.3964 -6.9561 -6.9561 -5.0918 -5.0915 -5.0147 -5.0068 -4.9905 -4.9826 -1.3046 -1.3041 -1.2454 -1.2454 4.7571 4.7575 4.7952 4.7953 6.8430 6.8443 9.3093 9.3109 k = 0.5586-0.3600-0.3718 ( 2351 PWs) bands (ev): -21.2875 -21.2875 -14.3957 -14.3957 -6.9443 -6.9443 -5.0828 -5.0823 -5.0267 -5.0202 -5.0039 -4.9972 -1.3145 -1.3141 -1.2605 -1.2604 4.7798 4.7802 4.8108 4.8109 6.8548 6.8558 9.3499 9.3513 k = 0.5606-0.3578-0.3842 ( 2355 PWs) bands (ev): -21.2872 -21.2872 -14.3951 -14.3951 -6.9323 -6.9323 -5.0751 -5.0742 -5.0382 -5.0341 -5.0152 -5.0105 -1.3239 -1.3236 -1.2745 -1.2745 4.8005 4.8007 4.8267 4.8268 6.8679 6.8687 9.3845 9.3856 k = 0.5625-0.3555-0.3966 ( 2360 PWs) bands (ev): -21.2869 -21.2869 -14.3947 -14.3947 -6.9200 -6.9200 -5.0711 -5.0694 -5.0471 -5.0461 -5.0246 -5.0221 -1.3330 -1.3328 -1.2874 -1.2874 4.8192 4.8193 4.8429 4.8430 6.8824 6.8829 9.4123 9.4131 k = 0.5645-0.3532-0.4090 ( 2363 PWs) bands (ev): -21.2867 -21.2867 -14.3944 -14.3944 -6.9075 -6.9075 -5.0762 -5.0747 -5.0495 -5.0489 -5.0319 -5.0312 -1.3419 -1.3418 -1.2988 -1.2988 4.8361 4.8362 4.8590 4.8590 6.8983 6.8985 9.4329 9.4333 k = 0.5664-0.3509-0.4214 ( 2363 PWs) bands (ev): -21.2865 -21.2865 -14.3943 -14.3943 -6.8948 -6.8948 -5.0883 -5.0883 -5.0485 -5.0485 -5.0349 -5.0349 -1.3507 -1.3507 -1.3085 -1.3085 4.8517 4.8517 4.8744 4.8744 6.9155 6.9155 9.4429 9.4429 k = 0.5664-0.3509-0.4214 ( 2363 PWs) bands (ev): -21.2865 -21.2865 -14.3943 -14.3943 -6.8948 -6.8948 -5.0883 -5.0883 -5.0485 -5.0485 -5.0349 -5.0349 -1.3507 -1.3507 -1.3085 -1.3085 4.8517 4.8517 4.8744 4.8744 6.9155 6.9155 9.4429 9.4429 k = 0.5725-0.3439-0.4129 ( 2357 PWs) bands (ev): -21.2869 -21.2869 -14.3944 -14.3944 -6.9208 -6.9208 -5.0652 -5.0652 -5.0395 -5.0395 -5.0359 -5.0359 -1.3321 -1.3321 -1.2898 -1.2898 4.8204 4.8204 4.8429 4.8430 6.8790 6.8790 9.4538 9.4538 k = 0.5785-0.3368-0.4044 ( 2351 PWs) bands (ev): -21.2872 -21.2872 -14.3946 -14.3946 -6.9464 -6.9464 -5.0591 -5.0591 -5.0369 -5.0369 -5.0137 -5.0137 -1.3125 -1.3125 -1.2700 -1.2700 4.7881 4.7881 4.8103 4.8104 6.8425 6.8425 9.4648 9.4648 k = 0.5846-0.3298-0.3960 ( 2354 PWs) bands (ev): -21.2876 -21.2876 -14.3948 -14.3948 -6.9713 -6.9713 -5.0583 -5.0583 -5.0377 -5.0377 -4.9831 -4.9831 -1.2920 -1.2920 -1.2494 -1.2494 4.7549 4.7549 4.7769 4.7769 6.8065 6.8065 9.4759 9.4759 k = 0.5906-0.3227-0.3875 ( 2354 PWs) bands (ev): -21.2880 -21.2880 -14.3952 -14.3952 -6.9951 -6.9951 -5.0583 -5.0583 -5.0384 -5.0384 -4.9525 -4.9525 -1.2707 -1.2707 -1.2280 -1.2280 4.7212 4.7212 4.7429 4.7430 6.7716 6.7716 9.4869 9.4869 k = 0.5966-0.3157-0.3791 ( 2354 PWs) bands (ev): -21.2884 -21.2884 -14.3958 -14.3958 -7.0177 -7.0177 -5.0584 -5.0584 -5.0389 -5.0388 -4.9230 -4.9230 -1.2488 -1.2488 -1.2060 -1.2060 4.6872 4.6872 4.7087 4.7088 6.7382 6.7382 9.4978 9.4978 k = 0.6027-0.3086-0.3706 ( 2354 PWs) bands (ev): -21.2889 -21.2889 -14.3965 -14.3965 -7.0388 -7.0388 -5.0584 -5.0584 -5.0391 -5.0391 -4.8951 -4.8951 -1.2265 -1.2265 -1.1835 -1.1835 4.6534 4.6534 4.6747 4.6747 6.7067 6.7067 9.5086 9.5086 k = 0.6087-0.3016-0.3621 ( 2354 PWs) bands (ev): -21.2894 -21.2894 -14.3973 -14.3973 -7.0582 -7.0582 -5.0582 -5.0582 -5.0390 -5.0390 -4.8692 -4.8692 -1.2039 -1.2039 -1.1607 -1.1607 4.6199 4.6199 4.6410 4.6410 6.6777 6.6777 9.5191 9.5191 k = 0.6147-0.2945-0.3537 ( 2354 PWs) bands (ev): -21.2898 -21.2898 -14.3984 -14.3984 -7.0757 -7.0757 -5.0578 -5.0578 -5.0386 -5.0386 -4.8454 -4.8454 -1.1811 -1.1811 -1.1378 -1.1378 4.5871 4.5871 4.6079 4.6080 6.6514 6.6514 9.5293 9.5293 k = 0.6208-0.2875-0.3452 ( 2348 PWs) bands (ev): -21.2903 -21.2903 -14.3997 -14.3997 -7.0912 -7.0912 -5.0569 -5.0569 -5.0378 -5.0378 -4.8242 -4.8242 -1.1583 -1.1583 -1.1149 -1.1149 4.5553 4.5553 4.5758 4.5759 6.6283 6.6283 9.5393 9.5393 k = 0.6268-0.2804-0.3367 ( 2360 PWs) bands (ev): -21.2909 -21.2909 -14.4011 -14.4011 -7.1045 -7.1045 -5.0558 -5.0558 -5.0366 -5.0366 -4.8056 -4.8056 -1.1358 -1.1358 -1.0921 -1.0921 4.5246 4.5246 4.5449 4.5449 6.6085 6.6085 9.5489 9.5489 k = 0.6329-0.2734-0.3283 ( 2357 PWs) bands (ev): -21.2914 -21.2914 -14.4028 -14.4028 -7.1156 -7.1156 -5.0542 -5.0542 -5.0351 -5.0350 -4.7899 -4.7899 -1.1135 -1.1135 -1.0697 -1.0697 4.4953 4.4953 4.5154 4.5155 6.5925 6.5925 9.5582 9.5582 k = 0.6329-0.2734-0.3283 ( 2357 PWs) bands (ev): -21.2914 -21.2914 -14.4028 -14.4028 -7.1156 -7.1156 -5.0542 -5.0542 -5.0351 -5.0350 -4.7899 -4.7899 -1.1135 -1.1135 -1.0697 -1.0697 4.4953 4.4953 4.5154 4.5155 6.5925 6.5925 9.5582 9.5582 k = 0.6298-0.2654-0.3187 ( 2365 PWs) bands (ev): -21.2918 -21.2918 -14.4043 -14.4043 -7.1224 -7.1224 -5.0568 -5.0564 -5.0294 -5.0293 -4.7803 -4.7800 -1.0974 -1.0974 -1.0528 -1.0528 4.4736 4.4737 4.4945 4.4946 6.5833 6.5836 9.5493 9.5493 k = 0.6268-0.2574-0.3091 ( 2375 PWs) bands (ev): -21.2923 -21.2923 -14.4060 -14.4059 -7.1278 -7.1278 -5.0631 -5.0623 -5.0192 -5.0191 -4.7723 -4.7717 -1.0820 -1.0820 -1.0355 -1.0355 4.4519 4.4520 4.4751 4.4752 6.5772 6.5779 9.5355 9.5355 k = 0.6238-0.2495-0.2995 ( 2381 PWs) bands (ev): -21.2927 -21.2927 -14.4078 -14.4078 -7.1319 -7.1319 -5.0699 -5.0688 -5.0074 -5.0072 -4.7661 -4.7651 -1.0674 -1.0673 -1.0182 -1.0182 4.4303 4.4305 4.4571 4.4573 6.5743 6.5754 9.5214 9.5215 k = 0.6208-0.2415-0.2900 ( 2381 PWs) bands (ev): -21.2932 -21.2932 -14.4098 -14.4098 -7.1346 -7.1346 -5.0767 -5.0752 -4.9946 -4.9944 -4.7617 -4.7603 -1.0534 -1.0533 -1.0013 -1.0012 4.4091 4.4094 4.4406 4.4409 6.5747 6.5762 9.5075 9.5075 k = 0.6178-0.2335-0.2804 ( 2377 PWs) bands (ev): -21.2937 -21.2937 -14.4120 -14.4120 -7.1358 -7.1358 -5.0831 -5.0812 -4.9811 -4.9809 -4.7590 -4.7573 -1.0400 -1.0399 -0.9850 -0.9849 4.3885 4.3888 4.4255 4.4259 6.5784 6.5804 9.4938 9.4938 k = 0.6147-0.2255-0.2708 ( 2377 PWs) bands (ev): -21.2942 -21.2942 -14.4143 -14.4143 -7.1357 -7.1357 -5.0891 -5.0869 -4.9671 -4.9668 -4.7580 -4.7559 -1.0271 -1.0270 -0.9696 -0.9696 4.3687 4.3689 4.4120 4.4125 6.5854 6.5878 9.4804 9.4805 k = 0.6117-0.2176-0.2612 ( 2379 PWs) bands (ev): -21.2948 -21.2948 -14.4168 -14.4168 -7.1342 -7.1342 -5.0947 -5.0920 -4.9525 -4.9522 -4.7588 -4.7563 -1.0147 -1.0146 -0.9555 -0.9554 4.3496 4.3498 4.4001 4.4008 6.5956 6.5985 9.4676 9.4676 k = 0.6087-0.2096-0.2517 ( 2379 PWs) bands (ev): -21.2953 -21.2953 -14.4195 -14.4195 -7.1313 -7.1313 -5.0997 -5.0966 -4.9375 -4.9372 -4.7612 -4.7582 -1.0029 -1.0027 -0.9428 -0.9426 4.3314 4.3317 4.3899 4.3908 6.6091 6.6125 9.4552 9.4554 k = 0.6057-0.2016-0.2421 ( 2375 PWs) bands (ev): -21.2959 -21.2959 -14.4223 -14.4222 -7.1271 -7.1270 -5.1043 -5.1007 -4.9221 -4.9217 -4.7652 -4.7617 -0.9915 -0.9913 -0.9316 -0.9314 4.3142 4.3144 4.3816 4.3826 6.6258 6.6296 9.4431 9.4436 k = 0.6027-0.1936-0.2325 ( 2369 PWs) bands (ev): -21.2965 -21.2964 -14.4252 -14.4252 -7.1214 -7.1214 -5.1084 -5.1042 -4.9063 -4.9059 -4.7706 -4.7667 -0.9808 -0.9805 -0.9220 -0.9218 4.2979 4.2982 4.3753 4.3763 6.6456 6.6499 9.4187 9.4235 k = 0.5997-0.1857-0.2229 ( 2370 PWs) bands (ev): -21.2970 -21.2970 -14.4282 -14.4282 -7.1144 -7.1144 -5.1121 -5.1074 -4.8903 -4.8897 -4.7774 -4.7730 -0.9707 -0.9704 -0.9142 -0.9140 4.2827 4.2829 4.3709 4.3721 6.6684 6.6732 9.3599 9.3645 k = 0.5966-0.1777-0.2134 ( 2367 PWs) bands (ev): -21.2976 -21.2976 -14.4314 -14.4313 -7.1061 -7.1061 -5.1155 -5.1102 -4.8741 -4.8733 -4.7854 -4.7805 -0.9615 -0.9610 -0.9081 -0.9078 4.2684 4.2686 4.3686 4.3699 6.6941 6.6995 9.2960 9.3007 k = 0.5936-0.1697-0.2038 ( 2369 PWs) bands (ev): -21.2983 -21.2983 -14.4346 -14.4346 -7.0965 -7.0965 -5.1186 -5.1127 -4.8579 -4.8568 -4.7942 -4.7890 -0.9534 -0.9528 -0.9034 -0.9032 4.2552 4.2554 4.3684 4.3698 6.7227 6.7286 9.2300 9.2346 k = 0.5906-0.1617-0.1942 ( 2367 PWs) bands (ev): -21.2989 -21.2989 -14.4379 -14.4379 -7.0856 -7.0856 -5.1218 -5.1151 -4.8423 -4.8403 -4.8031 -4.7980 -0.9469 -0.9461 -0.8998 -0.8997 4.2430 4.2432 4.3703 4.3719 6.7540 6.7605 9.1630 9.1676 k = 0.5876-0.1538-0.1846 ( 2369 PWs) bands (ev): -21.2995 -21.2995 -14.4413 -14.4413 -7.0735 -7.0735 -5.1250 -5.1177 -4.8305 -4.8249 -4.8087 -4.8063 -0.9426 -0.9416 -0.8967 -0.8967 4.2318 4.2320 4.3743 4.3760 6.7880 6.7949 9.0958 9.1003 k = 0.5846-0.1458-0.1751 ( 2371 PWs) bands (ev): -21.3001 -21.3001 -14.4447 -14.4447 -7.0601 -7.0601 -5.1288 -5.1207 -4.8322 -4.8219 -4.8025 -4.8009 -0.9413 -0.9401 -0.8935 -0.8933 4.2217 4.2218 4.3805 4.3823 6.8244 6.8319 9.0291 9.0335 k = 0.5815-0.1378-0.1655 ( 2376 PWs) bands (ev): -21.3008 -21.3008 -14.4482 -14.4482 -7.0456 -7.0456 -5.1332 -5.1244 -4.8410 -4.8304 -4.7869 -4.7858 -0.9435 -0.9421 -0.8894 -0.8891 4.2125 4.2126 4.3887 4.3906 6.8631 6.8712 8.9634 8.9677 k = 0.5785-0.1298-0.1559 ( 2374 PWs) bands (ev): -21.3014 -21.3014 -14.4517 -14.4517 -7.0299 -7.0299 -5.1388 -5.1292 -4.8507 -4.8396 -4.7701 -4.7693 -0.9492 -0.9476 -0.8844 -0.8841 4.2042 4.2044 4.3989 4.4008 6.9041 6.9128 8.8991 8.9031 k = 0.5755-0.1219-0.1463 ( 2368 PWs) bands (ev): -21.3020 -21.3020 -14.4552 -14.4552 -7.0131 -7.0131 -5.1458 -5.1356 -4.8596 -4.8481 -4.7532 -4.7526 -0.9580 -0.9563 -0.8789 -0.8786 4.1969 4.1971 4.4109 4.4130 6.9471 6.9564 8.8365 8.8402 k = 0.5725-0.1139-0.1367 ( 2369 PWs) bands (ev): -21.3026 -21.3026 -14.4587 -14.4587 -6.9953 -6.9952 -5.1546 -5.1440 -4.8672 -4.8552 -4.7363 -4.7358 -0.9695 -0.9677 -0.8731 -0.8728 4.1905 4.1906 4.4247 4.4268 6.9921 7.0020 8.7757 8.7791 k = 0.5695-0.1059-0.1272 ( 2369 PWs) bands (ev): -21.3033 -21.3033 -14.4623 -14.4622 -6.9765 -6.9764 -5.1656 -5.1547 -4.8728 -4.8607 -4.7196 -4.7191 -0.9833 -0.9814 -0.8672 -0.8670 4.1850 4.1851 4.4401 4.4423 7.0388 7.0493 8.7171 8.7201 k = 0.5664-0.0979-0.1176 ( 2373 PWs) bands (ev): -21.3039 -21.3039 -14.4657 -14.4657 -6.9567 -6.9566 -5.1790 -5.1681 -4.8763 -4.8642 -4.7030 -4.7027 -0.9991 -0.9972 -0.8616 -0.8613 4.1802 4.1803 4.4570 4.4592 7.0870 7.0982 8.6608 8.6633 k = 0.5634-0.0900-0.1080 ( 2373 PWs) bands (ev): -21.3045 -21.3045 -14.4692 -14.4691 -6.9360 -6.9359 -5.1948 -5.1841 -4.8775 -4.8655 -4.6868 -4.6864 -1.0167 -1.0148 -0.8561 -0.8559 4.1762 4.1763 4.4751 4.4773 7.1367 7.1485 8.6069 8.6089 k = 0.5604-0.0820-0.0984 ( 2373 PWs) bands (ev): -21.3050 -21.3050 -14.4725 -14.4725 -6.9145 -6.9144 -5.2130 -5.2027 -4.8764 -4.8648 -4.6708 -4.6705 -1.0358 -1.0339 -0.8509 -0.8507 4.1729 4.1729 4.4943 4.4965 7.1875 7.2001 8.5556 8.5571 k = 0.5574-0.0740-0.0889 ( 2371 PWs) bands (ev): -21.3056 -21.3056 -14.4759 -14.4758 -6.8922 -6.8921 -5.2335 -5.2236 -4.8731 -4.8621 -4.6552 -4.6550 -1.0562 -1.0542 -0.8460 -0.8458 4.1702 4.1703 4.5143 4.5166 7.2393 7.2526 8.5070 8.5079 k = 0.5544-0.0660-0.0793 ( 2373 PWs) bands (ev): -21.3062 -21.3062 -14.4791 -14.4790 -6.8693 -6.8691 -5.2560 -5.2467 -4.8680 -4.8576 -4.6401 -4.6399 -1.0777 -1.0757 -0.8414 -0.8413 4.1681 4.1682 4.5351 4.5373 7.2919 7.3058 8.4613 8.4614 k = 0.5513-0.0581-0.0697 ( 2372 PWs) bands (ev): -21.3067 -21.3067 -14.4822 -14.4822 -6.8458 -6.8456 -5.2801 -5.2714 -4.8613 -4.8515 -4.6254 -4.6252 -1.0999 -1.0979 -0.8372 -0.8370 4.1666 4.1666 4.5563 4.5585 7.3449 7.3596 8.4179 8.4185 k = 0.5483-0.0501-0.0601 ( 2371 PWs) bands (ev): -21.3072 -21.3072 -14.4852 -14.4852 -6.8219 -6.8216 -5.3057 -5.2976 -4.8534 -4.8442 -4.6113 -4.6111 -1.1227 -1.1207 -0.8333 -0.8331 4.1655 4.1655 4.5777 4.5799 7.3980 7.4135 8.3775 8.3789 k = 0.5453-0.0421-0.0506 ( 2373 PWs) bands (ev): -21.3077 -21.3077 -14.4881 -14.4881 -6.7976 -6.7973 -5.3323 -5.3249 -4.8444 -4.8359 -4.5977 -4.5975 -1.1457 -1.1438 -0.8297 -0.8295 4.1648 4.1649 4.5991 4.6013 7.4509 7.4671 8.3403 8.3426 k = 0.5423-0.0341-0.0410 ( 2371 PWs) bands (ev): -21.3082 -21.3082 -14.4909 -14.4909 -6.7730 -6.7727 -5.3597 -5.3529 -4.8347 -4.8269 -4.5848 -4.5846 -1.1688 -1.1669 -0.8264 -0.8263 4.1645 4.1646 4.6203 4.6225 7.5031 7.5201 8.3066 8.3099 k = 0.5393-0.0262-0.0314 ( 2371 PWs) bands (ev): -21.3087 -21.3086 -14.4935 -14.4935 -6.7484 -6.7481 -5.3876 -5.3813 -4.8245 -4.8174 -4.5725 -4.5724 -1.1917 -1.1898 -0.8234 -0.8233 4.1645 4.1646 4.6411 4.6433 7.5540 7.5718 8.2767 8.2811 k = 0.5362-0.0182-0.0218 ( 2371 PWs) bands (ev): -21.3091 -21.3091 -14.4960 -14.4960 -6.7239 -6.7235 -5.4155 -5.4098 -4.8141 -4.8075 -4.5610 -4.5609 -1.2141 -1.2123 -0.8207 -0.8206 4.1648 4.1648 4.6613 4.6634 7.6031 7.6216 8.2510 8.2564 k = 0.5332-0.0102-0.0122 ( 2373 PWs) bands (ev): -21.3095 -21.3095 -14.4983 -14.4983 -6.6996 -6.6993 -5.4433 -5.4382 -4.8036 -4.7977 -4.5502 -4.5501 -1.2358 -1.2341 -0.8183 -0.8182 4.1652 4.1652 4.6807 4.6827 7.6495 7.6685 8.2300 8.2364 k = 0.5302-0.0022-0.0027 ( 2377 PWs) bands (ev): -21.3098 -21.3098 -14.5005 -14.5005 -6.6759 -6.6755 -5.4706 -5.4660 -4.7933 -4.7879 -4.5402 -4.5401 -1.2565 -1.2549 -0.8161 -0.8161 4.1658 4.1658 4.6991 4.7009 7.6923 7.7117 8.2142 8.2215 k = 0.5272 0.0058 0.0069 ( 2371 PWs) bands (ev): -21.3102 -21.3102 -14.5025 -14.5024 -6.6529 -6.6525 -5.4971 -5.4929 -4.7834 -4.7785 -4.5311 -4.5310 -1.2761 -1.2746 -0.8142 -0.8142 4.1665 4.1665 4.7163 4.7180 7.7305 7.7500 8.2043 8.2123 k = 0.5242 0.0137 0.0165 ( 2375 PWs) bands (ev): -21.3105 -21.3105 -14.5043 -14.5042 -6.6309 -6.6305 -5.5223 -5.5186 -4.7739 -4.7697 -4.5228 -4.5227 -1.2942 -1.2928 -0.8126 -0.8125 4.1672 4.1672 4.7322 4.7338 7.7634 7.7823 8.2008 8.2089 k = 0.5211 0.0217 0.0261 ( 2375 PWs) bands (ev): -21.3108 -21.3108 -14.5058 -14.5058 -6.6102 -6.6099 -5.5459 -5.5427 -4.7652 -4.7614 -4.5154 -4.5153 -1.3107 -1.3095 -0.8111 -0.8111 4.1679 4.1680 4.7466 4.7480 7.7902 7.8080 8.2036 8.2115 k = 0.5181 0.0297 0.0356 ( 2381 PWs) bands (ev): -21.3110 -21.3110 -14.5072 -14.5072 -6.5913 -6.5909 -5.5676 -5.5648 -4.7572 -4.7540 -4.5090 -4.5089 -1.3255 -1.3244 -0.8099 -0.8099 4.1686 4.1687 4.7593 4.7606 7.8110 7.8269 8.2121 8.2191 k = 0.5151 0.0377 0.0452 ( 2381 PWs) bands (ev): -21.3112 -21.3112 -14.5084 -14.5084 -6.5743 -6.5740 -5.5868 -5.5845 -4.7502 -4.7476 -4.5035 -4.5034 -1.3382 -1.3373 -0.8089 -0.8088 4.1693 4.1693 4.7704 4.7714 7.8262 7.8398 8.2247 8.2306 k = 0.5121 0.0456 0.0548 ( 2385 PWs) bands (ev): -21.3114 -21.3114 -14.5094 -14.5094 -6.5598 -6.5595 -5.6032 -5.6014 -4.7443 -4.7422 -4.4989 -4.4989 -1.3488 -1.3481 -0.8081 -0.8080 4.1699 4.1699 4.7795 4.7804 7.8368 7.8478 8.2394 8.2438 k = 0.5091 0.0536 0.0644 ( 2385 PWs) bands (ev): -21.3115 -21.3115 -14.5102 -14.5102 -6.5480 -6.5478 -5.6165 -5.6151 -4.7395 -4.7379 -4.4954 -4.4953 -1.3572 -1.3566 -0.8074 -0.8074 4.1704 4.1704 4.7868 4.7874 7.8440 7.8522 8.2537 8.2569 k = 0.5060 0.0616 0.0739 ( 2384 PWs) bands (ev): -21.3116 -21.3116 -14.5107 -14.5107 -6.5393 -6.5391 -5.6261 -5.6252 -4.7360 -4.7349 -4.4928 -4.4928 -1.3632 -1.3628 -0.8070 -0.8070 4.1707 4.1707 4.7921 4.7925 7.8487 7.8542 8.2657 8.2677 k = 0.5030 0.0696 0.0835 ( 2388 PWs) bands (ev): -21.3116 -21.3116 -14.5110 -14.5110 -6.5339 -6.5338 -5.6320 -5.6315 -4.7337 -4.7332 -4.4913 -4.4913 -1.3668 -1.3666 -0.8067 -0.8067 4.1709 4.1709 4.7953 4.7955 7.8518 7.8545 8.2737 8.2747 k = 0.5000 0.0775 0.0931 ( 2388 PWs) bands (ev): -21.3117 -21.3117 -14.5112 -14.5112 -6.5321 -6.5321 -5.6338 -5.6338 -4.7328 -4.7328 -4.4908 -4.4908 -1.3680 -1.3680 -0.8066 -0.8066 4.1710 4.1710 4.7964 4.7964 7.8537 7.8537 8.2768 8.2768 k = 0.5000 0.0775 0.0931 ( 2388 PWs) bands (ev): -21.3117 -21.3117 -14.5112 -14.5112 -6.5321 -6.5321 -5.6338 -5.6338 -4.7328 -4.7328 -4.4908 -4.4908 -1.3680 -1.3680 -0.8066 -0.8066 4.1710 4.1710 4.7964 4.7964 7.8537 7.8537 8.2768 8.2768 k = 0.5000 0.0676 0.1014 ( 2388 PWs) bands (ev): -21.3116 -21.3116 -14.5111 -14.5110 -6.5323 -6.5322 -5.6336 -5.6334 -4.7333 -4.7331 -4.4915 -4.4913 -1.3681 -1.3675 -0.8074 -0.8067 4.1717 4.1720 4.7967 4.7972 7.8546 7.8553 8.2754 8.2754 k = 0.5000 0.0577 0.1096 ( 2382 PWs) bands (ev): -21.3116 -21.3116 -14.5107 -14.5107 -6.5327 -6.5327 -5.6328 -5.6326 -4.7345 -4.7343 -4.4934 -4.4932 -1.3678 -1.3666 -0.8090 -0.8077 4.1740 4.1746 4.7981 4.7989 7.8580 7.8596 8.2710 8.2711 k = 0.5000 0.0478 0.1179 ( 2376 PWs) bands (ev): -21.3114 -21.3114 -14.5102 -14.5102 -6.5336 -6.5335 -5.6315 -5.6311 -4.7366 -4.7363 -4.4966 -4.4962 -1.3672 -1.3654 -0.8114 -0.8095 4.1779 4.1789 4.8004 4.8017 7.8639 7.8663 8.2639 8.2641 k = 0.5000 0.0378 0.1261 ( 2378 PWs) bands (ev): -21.3112 -21.3112 -14.5095 -14.5094 -6.5347 -6.5346 -5.6297 -5.6292 -4.7395 -4.7391 -4.5010 -4.5005 -1.3663 -1.3638 -0.8147 -0.8121 4.1835 4.1848 4.8038 4.8055 7.8723 7.8754 8.2541 8.2543 k = 0.5000 0.0279 0.1344 ( 2374 PWs) bands (ev): -21.3110 -21.3110 -14.5085 -14.5084 -6.5362 -6.5361 -5.6274 -5.6267 -4.7432 -4.7426 -4.5066 -4.5060 -1.3650 -1.3620 -0.8189 -0.8157 4.1907 4.1924 4.8081 4.8103 7.8830 7.8868 8.2418 8.2422 k = 0.5000 0.0180 0.1427 ( 2372 PWs) bands (ev): -21.3107 -21.3107 -14.5073 -14.5073 -6.5379 -6.5378 -5.6245 -5.6237 -4.7476 -4.7469 -4.5134 -4.5126 -1.3635 -1.3599 -0.8238 -0.8200 4.1996 4.2015 4.8133 4.8159 7.8959 7.9004 8.2273 8.2277 k = 0.5000 0.0081 0.1509 ( 2374 PWs) bands (ev): -21.3104 -21.3104 -14.5060 -14.5059 -6.5400 -6.5399 -5.6211 -5.6202 -4.7528 -4.7520 -4.5213 -4.5203 -1.3617 -1.3575 -0.8297 -0.8253 4.2099 4.2121 4.8194 4.8223 7.9107 7.9160 8.2107 8.2112 k = 0.5000-0.0018 0.1592 ( 2372 PWs) bands (ev): -21.3100 -21.3100 -14.5044 -14.5043 -6.5424 -6.5422 -5.6172 -5.6161 -4.7587 -4.7578 -4.5302 -4.5292 -1.3597 -1.3550 -0.8364 -0.8314 4.2218 4.2243 4.8263 4.8295 7.9273 7.9332 8.1923 8.1928 k = 0.5000-0.0118 0.1675 ( 2374 PWs) bands (ev): -21.3096 -21.3096 -14.5026 -14.5026 -6.5450 -6.5448 -5.6127 -5.6115 -4.7652 -4.7642 -4.5402 -4.5390 -1.3575 -1.3523 -0.8439 -0.8384 4.2352 4.2379 4.8338 4.8374 7.9453 7.9518 8.1725 8.1730 k = 0.5000-0.0217 0.1757 ( 2370 PWs) bands (ev): -21.3091 -21.3091 -14.5007 -14.5006 -6.5479 -6.5478 -5.6078 -5.6065 -4.7724 -4.7713 -4.5511 -4.5498 -1.3553 -1.3496 -0.8523 -0.8463 4.2501 4.2530 4.8420 4.8459 7.9641 7.9713 8.1516 8.1521 k = 0.5000-0.0316 0.1840 ( 2370 PWs) bands (ev): -21.3086 -21.3086 -14.4986 -14.4985 -6.5511 -6.5509 -5.6023 -5.6009 -4.7801 -4.7789 -4.5629 -4.5615 -1.3530 -1.3468 -0.8615 -0.8551 4.2663 4.2695 4.8507 4.8549 7.9831 7.9910 8.1302 8.1307 k = 0.5000-0.0415 0.1922 ( 2372 PWs) bands (ev): -21.3081 -21.3081 -14.4963 -14.4962 -6.5546 -6.5544 -5.5963 -5.5948 -4.7884 -4.7871 -4.5755 -4.5740 -1.3507 -1.3441 -0.8716 -0.8647 4.2839 4.2872 4.8599 4.8643 8.0006 8.0092 8.1097 8.1105 k = 0.5000-0.0514 0.2005 ( 2372 PWs) bands (ev): -21.3075 -21.3075 -14.4939 -14.4937 -6.5583 -6.5580 -5.5899 -5.5883 -4.7972 -4.7958 -4.5888 -4.5873 -1.3484 -1.3415 -0.8825 -0.8752 4.3027 4.3063 4.8694 4.8740 8.0124 8.0215 8.0939 8.0956 k = 0.5000-0.0614 0.2088 ( 2366 PWs) bands (ev): -21.3069 -21.3069 -14.4912 -14.4911 -6.5622 -6.5619 -5.5830 -5.5813 -4.8065 -4.8050 -4.6029 -4.6013 -1.3463 -1.3390 -0.8942 -0.8865 4.3227 4.3265 4.8792 4.8840 8.0109 8.0191 8.0912 8.0940 k = 0.5000-0.0713 0.2170 ( 2364 PWs) bands (ev): -21.3062 -21.3062 -14.4885 -14.4884 -6.5663 -6.5661 -5.5757 -5.5738 -4.8161 -4.8146 -4.6175 -4.6158 -1.3444 -1.3367 -0.9068 -0.8987 4.3439 4.3477 4.8891 4.8941 7.9946 8.0012 8.1028 8.1066 k = 0.5000-0.0812 0.2253 ( 2364 PWs) bands (ev): -21.3056 -21.3056 -14.4856 -14.4855 -6.5706 -6.5704 -5.5679 -5.5660 -4.8261 -4.8245 -4.6327 -4.6310 -1.3427 -1.3347 -0.9201 -0.9117 4.3660 4.3700 4.8992 4.9042 7.9704 7.9761 8.1211 8.1254 k = 0.5000-0.0911 0.2336 ( 2360 PWs) bands (ev): -21.3048 -21.3048 -14.4826 -14.4825 -6.5751 -6.5748 -5.5597 -5.5577 -4.8364 -4.8347 -4.6484 -4.6465 -1.3413 -1.3330 -0.9342 -0.9256 4.3892 4.3933 4.9092 4.9144 7.9425 7.9477 8.1422 8.1465 k = 0.5000-0.1011 0.2418 ( 2368 PWs) bands (ev): -21.3041 -21.3041 -14.4795 -14.4793 -6.5798 -6.5795 -5.5511 -5.5490 -4.8469 -4.8451 -4.6644 -4.6625 -1.3402 -1.3317 -0.9490 -0.9402 4.4131 4.4173 4.9192 4.9244 7.9126 7.9175 8.1644 8.1686 k = 0.5000-0.1110 0.2501 ( 2364 PWs) bands (ev): -21.3034 -21.3034 -14.4763 -14.4761 -6.5846 -6.5843 -5.5422 -5.5400 -4.8576 -4.8558 -4.6807 -4.6788 -1.3394 -1.3308 -0.9646 -0.9555 4.4379 4.4421 4.9291 4.9343 7.8813 7.8860 8.1876 8.1914 k = 0.5000-0.1209 0.2583 ( 2362 PWs) bands (ev): -21.3026 -21.3026 -14.4730 -14.4728 -6.5895 -6.5892 -5.5329 -5.5306 -4.8684 -4.8665 -4.6973 -4.6953 -1.3391 -1.3303 -0.9808 -0.9716 4.4633 4.4676 4.9387 4.9439 7.8491 7.8536 8.2117 8.2150 k = 0.5000-0.1308 0.2666 ( 2364 PWs) bands (ev): -21.3018 -21.3018 -14.4696 -14.4694 -6.5945 -6.5942 -5.5233 -5.5210 -4.8793 -4.8774 -4.7140 -4.7120 -1.3392 -1.3303 -0.9976 -0.9883 4.4892 4.4935 4.9481 4.9533 7.8161 7.8204 8.2368 8.2395 k = 0.5000-0.1407 0.2749 ( 2362 PWs) bands (ev): -21.3010 -21.3010 -14.4662 -14.4660 -6.5996 -6.5994 -5.5135 -5.5111 -4.8902 -4.8882 -4.7308 -4.7288 -1.3397 -1.3308 -1.0150 -1.0057 4.5157 4.5199 4.9571 4.9623 7.7825 7.7868 8.2632 8.2653 k = 0.5000-0.1507 0.2831 ( 2366 PWs) bands (ev): -21.3002 -21.3002 -14.4627 -14.4625 -6.6048 -6.6045 -5.5034 -5.5010 -4.9011 -4.8990 -4.7477 -4.7456 -1.3408 -1.3317 -1.0329 -1.0236 4.5424 4.5467 4.9658 4.9709 7.7487 7.7528 8.2912 8.2927 k = 0.5000-0.1606 0.2914 ( 2364 PWs) bands (ev): -21.2993 -21.2993 -14.4591 -14.4590 -6.6100 -6.6098 -5.4931 -5.4906 -4.9118 -4.9097 -4.7645 -4.7624 -1.3422 -1.3332 -1.0514 -1.0420 4.5694 4.5737 4.9740 4.9790 7.7147 7.7186 8.3209 8.3218 k = 0.5000-0.1705 0.2997 ( 2366 PWs) bands (ev): -21.2985 -21.2985 -14.4556 -14.4554 -6.6153 -6.6150 -5.4827 -5.4802 -4.9224 -4.9203 -4.7812 -4.7791 -1.3442 -1.3352 -1.0702 -1.0609 4.5966 4.6007 4.9819 4.9867 7.6808 7.6845 8.3525 8.3530 k = 0.5000-0.1804 0.3079 ( 2370 PWs) bands (ev): -21.2977 -21.2977 -14.4520 -14.4518 -6.6206 -6.6203 -5.4723 -5.4697 -4.9328 -4.9306 -4.7977 -4.7956 -1.3467 -1.3378 -1.0893 -1.0801 4.6238 4.6279 4.9893 4.9940 7.6470 7.6506 8.3862 8.3866 k = 0.5000-0.1903 0.3162 ( 2368 PWs) bands (ev): -21.2968 -21.2968 -14.4484 -14.4483 -6.6258 -6.6255 -5.4617 -5.4591 -4.9428 -4.9407 -4.8140 -4.8119 -1.3496 -1.3408 -1.1088 -1.0997 4.6509 4.6549 4.9962 5.0008 7.6136 7.6170 8.4218 8.4226 k = 0.5000-0.2003 0.3244 ( 2368 PWs) bands (ev): -21.2960 -21.2960 -14.4449 -14.4447 -6.6310 -6.6307 -5.4512 -5.4486 -4.9526 -4.9505 -4.8301 -4.8279 -1.3529 -1.3443 -1.1284 -1.1194 4.6778 4.6817 5.0026 5.0071 7.5807 7.5839 8.4598 8.4610 k = 0.5000-0.2102 0.3327 ( 2362 PWs) bands (ev): -21.2952 -21.2952 -14.4414 -14.4412 -6.6361 -6.6359 -5.4408 -5.4382 -4.9620 -4.9599 -4.8457 -4.8436 -1.3567 -1.3482 -1.1481 -1.1394 4.7045 4.7083 5.0086 5.0129 7.5485 7.5515 8.5000 8.5017 k = 0.5000-0.2201 0.3410 ( 2358 PWs) bands (ev): -21.2944 -21.2944 -14.4379 -14.4377 -6.6412 -6.6409 -5.4305 -5.4279 -4.9709 -4.9688 -4.8610 -4.8590 -1.3608 -1.3526 -1.1678 -1.1593 4.7308 4.7345 5.0141 5.0182 7.5170 7.5198 8.5425 8.5446 k = 0.5000-0.2300 0.3492 ( 2352 PWs) bands (ev): -21.2936 -21.2936 -14.4345 -14.4343 -6.6462 -6.6459 -5.4204 -5.4178 -4.9794 -4.9773 -4.8759 -4.8738 -1.3653 -1.3573 -1.1875 -1.1792 4.7566 4.7602 5.0192 5.0231 7.4864 7.4890 8.5872 8.5895 k = 0.5000-0.2399 0.3575 ( 2354 PWs) bands (ev): -21.2928 -21.2928 -14.4311 -14.4310 -6.6510 -6.6508 -5.4106 -5.4080 -4.9874 -4.9853 -4.8903 -4.8883 -1.3701 -1.3624 -1.2070 -1.1990 4.7819 4.7853 5.0238 5.0275 7.4567 7.4592 8.6338 8.6365 k = 0.5000-0.2499 0.3657 ( 2350 PWs) bands (ev): -21.2921 -21.2921 -14.4279 -14.4277 -6.6558 -6.6555 -5.4011 -5.3985 -4.9948 -4.9928 -4.9041 -4.9022 -1.3751 -1.3678 -1.2262 -1.2186 4.8065 4.8098 5.0280 5.0315 7.4282 7.4305 8.6821 8.6851 k = 0.5000-0.2598 0.3740 ( 2354 PWs) bands (ev): -21.2914 -21.2914 -14.4247 -14.4246 -6.6603 -6.6601 -5.3920 -5.3895 -5.0016 -4.9996 -4.9174 -4.9155 -1.3804 -1.3734 -1.2450 -1.2378 4.8304 4.8335 5.0318 5.0350 7.4008 7.4029 8.7320 8.7352 k = 0.5000-0.2697 0.3823 ( 2352 PWs) bands (ev): -21.2906 -21.2906 -14.4216 -14.4215 -6.6648 -6.6645 -5.3833 -5.3809 -5.0078 -5.0059 -4.9301 -4.9283 -1.3859 -1.3792 -1.2634 -1.2565 4.8535 4.8564 5.0352 5.0382 7.3746 7.3766 8.7830 8.7865 k = 0.5000-0.2796 0.3905 ( 2354 PWs) bands (ev): -21.2900 -21.2900 -14.4187 -14.4186 -6.6690 -6.6688 -5.3752 -5.3728 -5.0133 -5.0115 -4.9422 -4.9404 -1.3915 -1.3853 -1.2812 -1.2747 4.8756 4.8783 5.0382 5.0411 7.3497 7.3516 8.8349 8.8385 k = 0.5000-0.2896 0.3988 ( 2354 PWs) bands (ev): -21.2893 -21.2893 -14.4159 -14.4158 -6.6730 -6.6728 -5.3676 -5.3653 -5.0182 -5.0165 -4.9535 -4.9519 -1.3972 -1.3914 -1.2982 -1.2923 4.8967 4.8992 5.0409 5.0436 7.3262 7.3279 8.8872 8.8909 k = 0.5000-0.2995 0.4071 ( 2350 PWs) bands (ev): -21.2887 -21.2887 -14.4132 -14.4131 -6.6768 -6.6767 -5.3606 -5.3583 -5.0225 -5.0209 -4.9642 -4.9626 -1.4029 -1.3976 -1.3144 -1.3090 4.9167 4.9191 5.0434 5.0458 7.3042 7.3057 8.9395 8.9434 k = 0.5000-0.3094 0.4153 ( 2348 PWs) bands (ev): -21.2881 -21.2881 -14.4107 -14.4106 -6.6804 -6.6803 -5.3542 -5.3521 -5.0262 -5.0247 -4.9741 -4.9726 -1.4086 -1.4038 -1.3297 -1.3248 4.9356 4.9377 5.0456 5.0478 7.2835 7.2850 8.9913 8.9952 k = 0.5000-0.3193 0.4236 ( 2346 PWs) bands (ev): -21.2876 -21.2876 -14.4083 -14.4082 -6.6838 -6.6836 -5.3484 -5.3464 -5.0293 -5.0279 -4.9833 -4.9819 -1.4143 -1.4101 -1.3439 -1.3397 4.9532 4.9551 5.0476 5.0496 7.2645 7.2657 9.0422 9.0461 k = 0.5000-0.3292 0.4318 ( 2348 PWs) bands (ev): -21.2871 -21.2871 -14.4062 -14.4061 -6.6869 -6.6867 -5.3432 -5.3414 -5.0318 -5.0306 -4.9916 -4.9903 -1.4199 -1.4163 -1.3570 -1.3533 4.9694 4.9712 5.0494 5.0512 7.2469 7.2481 9.0915 9.0954 k = 0.5000-0.3392 0.4401 ( 2348 PWs) bands (ev): -21.2866 -21.2866 -14.4042 -14.4041 -6.6897 -6.6896 -5.3387 -5.3370 -5.0340 -5.0329 -4.9990 -4.9980 -1.4254 -1.4224 -1.3687 -1.3657 4.9842 4.9857 5.0511 5.0527 7.2309 7.2320 9.1387 9.1425 k = 0.5000-0.3491 0.4484 ( 2344 PWs) bands (ev): -21.2862 -21.2862 -14.4024 -14.4023 -6.6923 -6.6922 -5.3348 -5.3332 -5.0357 -5.0348 -5.0056 -5.0047 -1.4308 -1.4284 -1.3791 -1.3768 4.9974 4.9988 5.0528 5.0541 7.2166 7.2175 9.1832 9.1868 k = 0.5000-0.3590 0.4566 ( 2348 PWs) bands (ev): -21.2859 -21.2859 -14.4007 -14.4007 -6.6946 -6.6945 -5.3314 -5.3300 -5.0373 -5.0365 -5.0112 -5.0105 -1.4360 -1.4342 -1.3881 -1.3864 5.0090 5.0101 5.0544 5.0556 7.2039 7.2047 9.2244 9.2278 k = 0.5000-0.3689 0.4649 ( 2348 PWs) bands (ev): -21.2855 -21.2855 -14.3993 -14.3993 -6.6966 -6.6965 -5.3286 -5.3274 -5.0386 -5.0380 -5.0159 -5.0153 -1.4409 -1.4397 -1.3958 -1.3946 5.0189 5.0197 5.0562 5.0571 7.1928 7.1935 9.2617 9.2648 k = 0.5000-0.3788 0.4732 ( 2348 PWs) bands (ev): -21.2853 -21.2853 -14.3981 -14.3981 -6.6983 -6.6982 -5.3263 -5.3253 -5.0399 -5.0394 -5.0196 -5.0192 -1.4455 -1.4446 -1.4020 -1.4013 5.0268 5.0274 5.0582 5.0588 7.1835 7.1840 9.2945 9.2972 k = 0.5000-0.3888 0.4814 ( 2348 PWs) bands (ev): -21.2850 -21.2850 -14.3971 -14.3971 -6.6997 -6.6996 -5.3244 -5.3236 -5.0411 -5.0408 -5.0223 -5.0221 -1.4495 -1.4489 -1.4070 -1.4067 5.0329 5.0333 5.0603 5.0607 7.1758 7.1762 9.3222 9.3245 k = 0.5000-0.3987 0.4897 ( 2344 PWs) bands (ev): -21.2849 -21.2849 -14.3963 -14.3963 -6.7008 -6.7007 -5.3230 -5.3224 -5.0422 -5.0420 -5.0242 -5.0241 -1.4528 -1.4524 -1.4109 -1.4107 5.0372 5.0373 5.0625 5.0626 7.1698 7.1701 9.3443 9.3461 k = 0.5000-0.4086 0.4979 ( 2340 PWs) bands (ev): -21.2847 -21.2847 -14.3958 -14.3957 -6.7015 -6.7015 -5.3220 -5.3215 -5.0431 -5.0430 -5.0254 -5.0254 -1.4553 -1.4550 -1.4135 -1.4135 5.0399 5.0399 5.0644 5.0644 7.1655 7.1657 9.3603 9.3616 k = 0.5000-0.4185 0.5062 ( 2340 PWs) bands (ev): -21.2847 -21.2847 -14.3954 -14.3954 -6.7020 -6.7020 -5.3213 -5.3211 -5.0437 -5.0436 -5.0261 -5.0261 -1.4568 -1.4567 -1.4151 -1.4151 5.0413 5.0413 5.0656 5.0656 7.1630 7.1631 9.3693 9.3700 k = 0.5000-0.4284 0.5145 ( 2342 PWs) bands (ev): -21.2846 -21.2846 -14.3953 -14.3953 -6.7022 -6.7022 -5.3210 -5.3210 -5.0438 -5.0438 -5.0263 -5.0263 -1.4573 -1.4573 -1.4157 -1.4157 5.0418 5.0418 5.0661 5.0661 7.1622 7.1622 9.3714 9.3714 Writing output data file CSO.save init_run : 3.95s CPU 11.84s WALL ( 1 calls) electrons : 158.65s CPU 162.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.16s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 158.58s CPU 162.75s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.76s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.04s CPU 0.48s WALL ( 1 calls) newd : 0.19s CPU 0.47s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 400 calls) cegterg : 136.34s CPU 137.73s WALL ( 690 calls) Called by sum_band: Called by *egterg: h_psi : 71.17s CPU 75.98s WALL ( 10907 calls) s_psi : 4.32s CPU 4.99s WALL ( 10907 calls) g_psi : 0.09s CPU 0.19s WALL ( 9817 calls) cdiaghg : 41.41s CPU 39.22s WALL ( 10217 calls) cegterg:over : 11.57s CPU 9.79s WALL ( 9817 calls) cegterg:upda : 0.54s CPU 1.96s WALL ( 9817 calls) cegterg:last : 0.68s CPU 1.36s WALL ( 1911 calls) Called by h_psi: h_psi:vloc : 59.93s CPU 64.66s WALL ( 10907 calls) h_psi:vnl : 11.19s CPU 11.08s WALL ( 10907 calls) add_vuspsi : 1.76s CPU 3.68s WALL ( 10907 calls) General routines calbec : 9.40s CPU 7.31s WALL ( 10907 calls) fft : 0.15s CPU 1.47s WALL ( 19 calls) ffts : 0.00s CPU 0.06s WALL ( 4 calls) fftw : 57.34s CPU 61.50s WALL ( 590116 calls) interpolate : 0.01s CPU 0.10s WALL ( 4 calls) davcio : 0.02s CPU 1.61s WALL ( 800 calls) Parallel routines fft_scatter : 39.51s CPU 43.23s WALL ( 590139 calls) PWSCF : 3m15.31s CPU 4m38.88s WALL This run was terminated on: 14:30:16 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=