Program PWSCF v.5.1.1 starts on 13Jun2016 at 2:37:17 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: ./BaSiC.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 27 8 1232 479 76 Max 52 28 9 1234 498 78 Sum 2463 1321 387 59163 23439 3697 bravais-lattice index = 14 lattice parameter (alat) = 9.7842 a.u. unit-cell volume = 592.9767 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.784161 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.586754 celldm(5)= -0.586754 celldm(6)= 0.173508 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.173508 0.984833 0.000000 ) a(3) = ( -0.586754 -0.492416 0.642842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.176180 0.777796 ) b(2) = ( 0.000000 1.015401 0.777796 ) b(3) = ( 0.000000 0.000000 1.555591 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Ba 10.00 137.32700 Ba( 1.00) Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 341 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0162041), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0324082), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0486122), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0648163), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.0810204), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.0972245), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.1134286), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.1296326), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.1458367), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.1620408), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.1782449), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.1944489), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.2106530), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.2268571), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.2430612), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.2592653), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.2754693), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.2916734), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.3078775), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.3240816), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.3402856), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.3564897), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.3726938), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.3888979), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.4051020), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.4213060), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.4375101), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.4537142), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.4699183), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.4861223), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.5023264), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.5185305), wk = 0.0029326 k( 34) = ( 0.0000000 0.0000000 0.5347346), wk = 0.0029326 k( 35) = ( 0.0000000 0.0000000 0.5509387), wk = 0.0029326 k( 36) = ( 0.0000000 0.0000000 0.5671427), wk = 0.0029326 k( 37) = ( 0.0000000 0.0000000 0.5833468), wk = 0.0029326 k( 38) = ( 0.0000000 0.0000000 0.5995509), wk = 0.0029326 k( 39) = ( 0.0000000 0.0000000 0.6157550), wk = 0.0029326 k( 40) = ( 0.0000000 0.0000000 0.6319590), wk = 0.0029326 k( 41) = ( 0.0000000 0.0000000 0.6481631), wk = 0.0029326 k( 42) = ( 0.0000000 0.0000000 0.6643672), wk = 0.0029326 k( 43) = ( 0.0000000 0.0000000 0.6805713), wk = 0.0029326 k( 44) = ( 0.0000000 0.0000000 0.6967754), wk = 0.0029326 k( 45) = ( 0.0000000 0.0000000 0.7129794), wk = 0.0029326 k( 46) = ( 0.0000000 0.0000000 0.7291835), wk = 0.0029326 k( 47) = ( 0.0000000 0.0000000 0.7453876), wk = 0.0029326 k( 48) = ( 0.0000000 0.0000000 0.7615917), wk = 0.0029326 k( 49) = ( 0.0000000 0.0000000 0.7777957), wk = 0.0029326 k( 50) = ( 0.0000000 0.0000000 0.7777957), wk = 0.0029326 k( 51) = ( -0.0103572 0.0123415 0.7777957), wk = 0.0029326 k( 52) = ( -0.0207145 0.0246830 0.7777957), wk = 0.0029326 k( 53) = ( -0.0310717 0.0370245 0.7777957), wk = 0.0029326 k( 54) = ( -0.0414290 0.0493660 0.7777957), wk = 0.0029326 k( 55) = ( -0.0517862 0.0617074 0.7777957), wk = 0.0029326 k( 56) = ( -0.0621434 0.0740489 0.7777957), wk = 0.0029326 k( 57) = ( -0.0725007 0.0863904 0.7777957), wk = 0.0029326 k( 58) = ( -0.0828579 0.0987319 0.7777957), wk = 0.0029326 k( 59) = ( -0.0932152 0.1110734 0.7777957), wk = 0.0029326 k( 60) = ( -0.1035724 0.1234149 0.7777957), wk = 0.0029326 k( 61) = ( -0.1139296 0.1357564 0.7777957), wk = 0.0029326 k( 62) = ( -0.1242869 0.1480979 0.7777957), wk = 0.0029326 k( 63) = ( -0.1346441 0.1604394 0.7777957), wk = 0.0029326 k( 64) = ( -0.1450014 0.1727809 0.7777957), wk = 0.0029326 k( 65) = ( -0.1553586 0.1851223 0.7777957), wk = 0.0029326 k( 66) = ( -0.1657158 0.1974638 0.7777957), wk = 0.0029326 k( 67) = ( -0.1760731 0.2098053 0.7777957), wk = 0.0029326 k( 68) = ( -0.1760731 0.2098053 0.7777957), wk = 0.0029326 k( 69) = ( -0.1834351 0.2185777 0.7663435), wk = 0.0029326 k( 70) = ( -0.1907970 0.2273501 0.7548913), wk = 0.0029326 k( 71) = ( -0.1981590 0.2361225 0.7434391), wk = 0.0029326 k( 72) = ( -0.2055210 0.2448949 0.7319868), wk = 0.0029326 k( 73) = ( -0.2128830 0.2536673 0.7205346), wk = 0.0029326 k( 74) = ( -0.2202449 0.2624396 0.7090824), wk = 0.0029326 k( 75) = ( -0.2276069 0.2712120 0.6976302), wk = 0.0029326 k( 76) = ( -0.2349689 0.2799844 0.6861779), wk = 0.0029326 k( 77) = ( -0.2423309 0.2887568 0.6747257), wk = 0.0029326 k( 78) = ( -0.2496928 0.2975292 0.6632735), wk = 0.0029326 k( 79) = ( -0.2570548 0.3063016 0.6518213), wk = 0.0029326 k( 80) = ( -0.2644168 0.3150740 0.6403690), wk = 0.0029326 k( 81) = ( -0.2717788 0.3238464 0.6289168), wk = 0.0029326 k( 82) = ( -0.2791407 0.3326188 0.6174646), wk = 0.0029326 k( 83) = ( -0.2865027 0.3413912 0.6060124), wk = 0.0029326 k( 84) = ( -0.2938647 0.3501635 0.5945601), wk = 0.0029326 k( 85) = ( -0.3012267 0.3589359 0.5831079), wk = 0.0029326 k( 86) = ( -0.3085887 0.3677083 0.5716557), wk = 0.0029326 k( 87) = ( -0.3159506 0.3764807 0.5602034), wk = 0.0029326 k( 88) = ( -0.3233126 0.3852531 0.5487512), wk = 0.0029326 k( 89) = ( -0.3306746 0.3940255 0.5372990), wk = 0.0029326 k( 90) = ( -0.3380365 0.4027979 0.5258468), wk = 0.0029326 k( 91) = ( -0.3380365 0.4027979 0.5258468), wk = 0.0029326 k( 92) = ( -0.3306879 0.3940414 0.5144153), wk = 0.0029326 k( 93) = ( -0.3233393 0.3852849 0.5029839), wk = 0.0029326 k( 94) = ( -0.3159907 0.3765284 0.4915524), wk = 0.0029326 k( 95) = ( -0.3086421 0.3677720 0.4801210), wk = 0.0029326 k( 96) = ( -0.3012934 0.3590155 0.4686895), wk = 0.0029326 k( 97) = ( -0.2939448 0.3502590 0.4572581), wk = 0.0029326 k( 98) = ( -0.2865962 0.3415025 0.4458266), wk = 0.0029326 k( 99) = ( -0.2792476 0.3327461 0.4343952), wk = 0.0029326 k( 100) = ( -0.2718990 0.3239896 0.4229637), wk = 0.0029326 k( 101) = ( -0.2645503 0.3152331 0.4115323), wk = 0.0029326 k( 102) = ( -0.2572017 0.3064766 0.4001008), wk = 0.0029326 k( 103) = ( -0.2498531 0.2977202 0.3886694), wk = 0.0029326 k( 104) = ( -0.2425045 0.2889637 0.3772379), wk = 0.0029326 k( 105) = ( -0.2351559 0.2802072 0.3658065), wk = 0.0029326 k( 106) = ( -0.2278072 0.2714507 0.3543750), wk = 0.0029326 k( 107) = ( -0.2204586 0.2626943 0.3429436), wk = 0.0029326 k( 108) = ( -0.2131100 0.2539378 0.3315121), wk = 0.0029326 k( 109) = ( -0.2057614 0.2451813 0.3200807), wk = 0.0029326 k( 110) = ( -0.1984128 0.2364248 0.3086492), wk = 0.0029326 k( 111) = ( -0.1910641 0.2276684 0.2972177), wk = 0.0029326 k( 112) = ( -0.1837155 0.2189119 0.2857863), wk = 0.0029326 k( 113) = ( -0.1763669 0.2101554 0.2743548), wk = 0.0029326 k( 114) = ( -0.1690183 0.2013989 0.2629234), wk = 0.0029326 k( 115) = ( -0.1616696 0.1926425 0.2514919), wk = 0.0029326 k( 116) = ( -0.1543210 0.1838860 0.2400605), wk = 0.0029326 k( 117) = ( -0.1469724 0.1751295 0.2286290), wk = 0.0029326 k( 118) = ( -0.1396238 0.1663730 0.2171976), wk = 0.0029326 k( 119) = ( -0.1322752 0.1576166 0.2057661), wk = 0.0029326 k( 120) = ( -0.1249265 0.1488601 0.1943347), wk = 0.0029326 k( 121) = ( -0.1175779 0.1401036 0.1829032), wk = 0.0029326 k( 122) = ( -0.1102293 0.1313471 0.1714718), wk = 0.0029326 k( 123) = ( -0.1028807 0.1225907 0.1600403), wk = 0.0029326 k( 124) = ( -0.0955321 0.1138342 0.1486089), wk = 0.0029326 k( 125) = ( -0.0881834 0.1050777 0.1371774), wk = 0.0029326 k( 126) = ( -0.0808348 0.0963212 0.1257460), wk = 0.0029326 k( 127) = ( -0.0734862 0.0875648 0.1143145), wk = 0.0029326 k( 128) = ( -0.0661376 0.0788083 0.1028831), wk = 0.0029326 k( 129) = ( -0.0587890 0.0700518 0.0914516), wk = 0.0029326 k( 130) = ( -0.0514403 0.0612953 0.0800202), wk = 0.0029326 k( 131) = ( -0.0440917 0.0525388 0.0685887), wk = 0.0029326 k( 132) = ( -0.0367431 0.0437824 0.0571573), wk = 0.0029326 k( 133) = ( -0.0293945 0.0350259 0.0457258), wk = 0.0029326 k( 134) = ( -0.0220459 0.0262694 0.0342944), wk = 0.0029326 k( 135) = ( -0.0146972 0.0175129 0.0228629), wk = 0.0029326 k( 136) = ( -0.0073486 0.0087565 0.0114315), wk = 0.0029326 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 139) = ( 0.0125000 0.0104903 -0.0000000), wk = 0.0029326 k( 140) = ( 0.0250000 0.0209805 -0.0000000), wk = 0.0029326 k( 141) = ( 0.0375000 0.0314708 -0.0000000), wk = 0.0029326 k( 142) = ( 0.0500000 0.0419611 -0.0000000), wk = 0.0029326 k( 143) = ( 0.0625000 0.0524513 -0.0000000), wk = 0.0029326 k( 144) = ( 0.0750000 0.0629416 -0.0000000), wk = 0.0029326 k( 145) = ( 0.0875000 0.0734319 -0.0000000), wk = 0.0029326 k( 146) = ( 0.1000000 0.0839221 -0.0000000), wk = 0.0029326 k( 147) = ( 0.1125000 0.0944124 -0.0000000), wk = 0.0029326 k( 148) = ( 0.1250000 0.1049027 -0.0000000), wk = 0.0029326 k( 149) = ( 0.1375000 0.1153929 -0.0000000), wk = 0.0029326 k( 150) = ( 0.1500000 0.1258832 -0.0000000), wk = 0.0029326 k( 151) = ( 0.1625000 0.1363735 -0.0000000), wk = 0.0029326 k( 152) = ( 0.1750000 0.1468637 -0.0000000), wk = 0.0029326 k( 153) = ( 0.1875000 0.1573540 -0.0000000), wk = 0.0029326 k( 154) = ( 0.2000000 0.1678443 -0.0000000), wk = 0.0029326 k( 155) = ( 0.2125000 0.1783345 -0.0000000), wk = 0.0029326 k( 156) = ( 0.2250000 0.1888248 -0.0000000), wk = 0.0029326 k( 157) = ( 0.2375000 0.1993151 -0.0000000), wk = 0.0029326 k( 158) = ( 0.2500000 0.2098053 -0.0000000), wk = 0.0029326 k( 159) = ( 0.2625000 0.2202956 -0.0000000), wk = 0.0029326 k( 160) = ( 0.2750000 0.2307859 -0.0000000), wk = 0.0029326 k( 161) = ( 0.2875000 0.2412761 -0.0000000), wk = 0.0029326 k( 162) = ( 0.3000000 0.2517664 -0.0000000), wk = 0.0029326 k( 163) = ( 0.3125000 0.2622567 -0.0000000), wk = 0.0029326 k( 164) = ( 0.3250000 0.2727469 -0.0000000), wk = 0.0029326 k( 165) = ( 0.3375000 0.2832372 -0.0000000), wk = 0.0029326 k( 166) = ( 0.3500000 0.2937274 -0.0000000), wk = 0.0029326 k( 167) = ( 0.3625000 0.3042177 -0.0000000), wk = 0.0029326 k( 168) = ( 0.3750000 0.3147080 -0.0000000), wk = 0.0029326 k( 169) = ( 0.3875000 0.3251982 -0.0000000), wk = 0.0029326 k( 170) = ( 0.4000000 0.3356885 -0.0000000), wk = 0.0029326 k( 171) = ( 0.4125000 0.3461788 -0.0000000), wk = 0.0029326 k( 172) = ( 0.4250000 0.3566690 -0.0000000), wk = 0.0029326 k( 173) = ( 0.4375000 0.3671593 -0.0000000), wk = 0.0029326 k( 174) = ( 0.4500000 0.3776496 -0.0000000), wk = 0.0029326 k( 175) = ( 0.4625000 0.3881398 -0.0000000), wk = 0.0029326 k( 176) = ( 0.4750000 0.3986301 -0.0000000), wk = 0.0029326 k( 177) = ( 0.4875000 0.4091204 -0.0000000), wk = 0.0029326 k( 178) = ( 0.5000000 0.4196106 -0.0000000), wk = 0.0029326 k( 179) = ( 0.5000000 0.4196106 -0.0000000), wk = 0.0029326 k( 180) = ( 0.4926380 0.4283830 0.0114522), wk = 0.0029326 k( 181) = ( 0.4852761 0.4371554 0.0229045), wk = 0.0029326 k( 182) = ( 0.4779141 0.4459278 0.0343567), wk = 0.0029326 k( 183) = ( 0.4705521 0.4547002 0.0458089), wk = 0.0029326 k( 184) = ( 0.4631901 0.4634726 0.0572611), wk = 0.0029326 k( 185) = ( 0.4558281 0.4722450 0.0687134), wk = 0.0029326 k( 186) = ( 0.4484662 0.4810174 0.0801656), wk = 0.0029326 k( 187) = ( 0.4411042 0.4897897 0.0916178), wk = 0.0029326 k( 188) = ( 0.4337422 0.4985621 0.1030700), wk = 0.0029326 k( 189) = ( 0.4263803 0.5073345 0.1145223), wk = 0.0029326 k( 190) = ( 0.4190183 0.5161069 0.1259745), wk = 0.0029326 k( 191) = ( 0.4116563 0.5248793 0.1374267), wk = 0.0029326 k( 192) = ( 0.4042943 0.5336517 0.1488789), wk = 0.0029326 k( 193) = ( 0.3969323 0.5424241 0.1603312), wk = 0.0029326 k( 194) = ( 0.3895704 0.5511965 0.1717834), wk = 0.0029326 k( 195) = ( 0.3822084 0.5599689 0.1832356), wk = 0.0029326 k( 196) = ( 0.3748464 0.5687413 0.1946878), wk = 0.0029326 k( 197) = ( 0.3674845 0.5775136 0.2061401), wk = 0.0029326 k( 198) = ( 0.3601225 0.5862860 0.2175923), wk = 0.0029326 k( 199) = ( 0.3527605 0.5950584 0.2290445), wk = 0.0029326 k( 200) = ( 0.3453985 0.6038308 0.2404967), wk = 0.0029326 k( 201) = ( 0.3380365 0.6126032 0.2519490), wk = 0.0029326 k( 202) = ( 0.3380365 0.6126032 0.2519490), wk = 0.0029326 k( 203) = ( 0.3239517 0.6082322 0.2576552), wk = 0.0029326 k( 204) = ( 0.3098668 0.6038613 0.2633614), wk = 0.0029326 k( 205) = ( 0.2957820 0.5994904 0.2690676), wk = 0.0029326 k( 206) = ( 0.2816971 0.5951194 0.2747738), wk = 0.0029326 k( 207) = ( 0.2676123 0.5907485 0.2804800), wk = 0.0029326 k( 208) = ( 0.2535274 0.5863775 0.2861862), wk = 0.0029326 k( 209) = ( 0.2394426 0.5820066 0.2918924), wk = 0.0029326 k( 210) = ( 0.2253577 0.5776356 0.2975986), wk = 0.0029326 k( 211) = ( 0.2112728 0.5732647 0.3033048), wk = 0.0029326 k( 212) = ( 0.1971880 0.5688937 0.3090110), wk = 0.0029326 k( 213) = ( 0.1831031 0.5645228 0.3147172), wk = 0.0029326 k( 214) = ( 0.1690183 0.5601519 0.3204234), wk = 0.0029326 k( 215) = ( 0.1549334 0.5557809 0.3261296), wk = 0.0029326 k( 216) = ( 0.1408486 0.5514100 0.3318358), wk = 0.0029326 k( 217) = ( 0.1267637 0.5470390 0.3375420), wk = 0.0029326 k( 218) = ( 0.1126788 0.5426681 0.3432482), wk = 0.0029326 k( 219) = ( 0.0985940 0.5382971 0.3489544), wk = 0.0029326 k( 220) = ( 0.0845091 0.5339262 0.3546606), wk = 0.0029326 k( 221) = ( 0.0704243 0.5295553 0.3603669), wk = 0.0029326 k( 222) = ( 0.0563394 0.5251843 0.3660731), wk = 0.0029326 k( 223) = ( 0.0422546 0.5208134 0.3717793), wk = 0.0029326 k( 224) = ( 0.0281697 0.5164424 0.3774855), wk = 0.0029326 k( 225) = ( 0.0140849 0.5120715 0.3831917), wk = 0.0029326 k( 226) = ( 0.0000000 0.5077005 0.3888979), wk = 0.0029326 k( 227) = ( 0.0000000 0.5077005 0.3888979), wk = 0.0029326 k( 228) = ( 0.0073529 0.4989389 0.4003360), wk = 0.0029326 k( 229) = ( 0.0147059 0.4901773 0.4117742), wk = 0.0029326 k( 230) = ( 0.0220588 0.4814157 0.4232124), wk = 0.0029326 k( 231) = ( 0.0294118 0.4726540 0.4346506), wk = 0.0029326 k( 232) = ( 0.0367647 0.4638924 0.4460887), wk = 0.0029326 k( 233) = ( 0.0441177 0.4551308 0.4575269), wk = 0.0029326 k( 234) = ( 0.0514706 0.4463692 0.4689651), wk = 0.0029326 k( 235) = ( 0.0588235 0.4376075 0.4804033), wk = 0.0029326 k( 236) = ( 0.0661765 0.4288459 0.4918414), wk = 0.0029326 k( 237) = ( 0.0735294 0.4200843 0.5032796), wk = 0.0029326 k( 238) = ( 0.0808824 0.4113227 0.5147178), wk = 0.0029326 k( 239) = ( 0.0882353 0.4025610 0.5261559), wk = 0.0029326 k( 240) = ( 0.0955882 0.3937994 0.5375941), wk = 0.0029326 k( 241) = ( 0.1029412 0.3850378 0.5490323), wk = 0.0029326 k( 242) = ( 0.1102941 0.3762762 0.5604705), wk = 0.0029326 k( 243) = ( 0.1176471 0.3675145 0.5719086), wk = 0.0029326 k( 244) = ( 0.1250000 0.3587529 0.5833468), wk = 0.0029326 k( 245) = ( 0.1323529 0.3499913 0.5947850), wk = 0.0029326 k( 246) = ( 0.1397059 0.3412297 0.6062232), wk = 0.0029326 k( 247) = ( 0.1470588 0.3324681 0.6176613), wk = 0.0029326 k( 248) = ( 0.1544118 0.3237064 0.6290995), wk = 0.0029326 k( 249) = ( 0.1617647 0.3149448 0.6405377), wk = 0.0029326 k( 250) = ( 0.1691177 0.3061832 0.6519758), wk = 0.0029326 k( 251) = ( 0.1764706 0.2974216 0.6634140), wk = 0.0029326 k( 252) = ( 0.1838235 0.2886599 0.6748522), wk = 0.0029326 k( 253) = ( 0.1911765 0.2798983 0.6862904), wk = 0.0029326 k( 254) = ( 0.1985294 0.2711367 0.6977285), wk = 0.0029326 k( 255) = ( 0.2058823 0.2623751 0.7091667), wk = 0.0029326 k( 256) = ( 0.2132353 0.2536134 0.7206049), wk = 0.0029326 k( 257) = ( 0.2205882 0.2448518 0.7320431), wk = 0.0029326 k( 258) = ( 0.2279412 0.2360902 0.7434812), wk = 0.0029326 k( 259) = ( 0.2352941 0.2273286 0.7549194), wk = 0.0029326 k( 260) = ( 0.2426471 0.2185669 0.7663576), wk = 0.0029326 k( 261) = ( 0.2500000 0.2098053 0.7777957), wk = 0.0029326 k( 262) = ( 0.2500000 0.2098053 0.7777957), wk = 0.0029326 k( 263) = ( 0.2596154 0.2178748 0.7672612), wk = 0.0029326 k( 264) = ( 0.2692308 0.2259442 0.7567267), wk = 0.0029326 k( 265) = ( 0.2788462 0.2340136 0.7461921), wk = 0.0029326 k( 266) = ( 0.2884615 0.2420831 0.7356576), wk = 0.0029326 k( 267) = ( 0.2980769 0.2501525 0.7251231), wk = 0.0029326 k( 268) = ( 0.3076923 0.2582219 0.7145886), wk = 0.0029326 k( 269) = ( 0.3173077 0.2662914 0.7040540), wk = 0.0029326 k( 270) = ( 0.3269231 0.2743608 0.6935195), wk = 0.0029326 k( 271) = ( 0.3365385 0.2824302 0.6829850), wk = 0.0029326 k( 272) = ( 0.3461538 0.2904997 0.6724504), wk = 0.0029326 k( 273) = ( 0.3557692 0.2985691 0.6619159), wk = 0.0029326 k( 274) = ( 0.3653846 0.3066386 0.6513814), wk = 0.0029326 k( 275) = ( 0.3750000 0.3147080 0.6408468), wk = 0.0029326 k( 276) = ( 0.3846154 0.3227774 0.6303123), wk = 0.0029326 k( 277) = ( 0.3942308 0.3308469 0.6197778), wk = 0.0029326 k( 278) = ( 0.4038462 0.3389163 0.6092432), wk = 0.0029326 k( 279) = ( 0.4134615 0.3469857 0.5987087), wk = 0.0029326 k( 280) = ( 0.4230769 0.3550552 0.5881742), wk = 0.0029326 k( 281) = ( 0.4326923 0.3631246 0.5776397), wk = 0.0029326 k( 282) = ( 0.4423077 0.3711940 0.5671051), wk = 0.0029326 k( 283) = ( 0.4519231 0.3792635 0.5565706), wk = 0.0029326 k( 284) = ( 0.4615385 0.3873329 0.5460361), wk = 0.0029326 k( 285) = ( 0.4711538 0.3954023 0.5355015), wk = 0.0029326 k( 286) = ( 0.4807692 0.4034718 0.5249670), wk = 0.0029326 k( 287) = ( 0.4903846 0.4115412 0.5144325), wk = 0.0029326 k( 288) = ( 0.5000000 0.4196106 0.5038979), wk = 0.0029326 k( 289) = ( 0.5000000 0.4196106 0.5038979), wk = 0.0029326 k( 290) = ( 0.5000000 0.4196106 0.4876432), wk = 0.0029326 k( 291) = ( 0.5000000 0.4196106 0.4713884), wk = 0.0029326 k( 292) = ( 0.5000000 0.4196106 0.4551336), wk = 0.0029326 k( 293) = ( 0.5000000 0.4196106 0.4388789), wk = 0.0029326 k( 294) = ( 0.5000000 0.4196106 0.4226241), wk = 0.0029326 k( 295) = ( 0.5000000 0.4196106 0.4063693), wk = 0.0029326 k( 296) = ( 0.5000000 0.4196106 0.3901145), wk = 0.0029326 k( 297) = ( 0.5000000 0.4196106 0.3738598), wk = 0.0029326 k( 298) = ( 0.5000000 0.4196106 0.3576050), wk = 0.0029326 k( 299) = ( 0.5000000 0.4196106 0.3413502), wk = 0.0029326 k( 300) = ( 0.5000000 0.4196106 0.3250954), wk = 0.0029326 k( 301) = ( 0.5000000 0.4196106 0.3088407), wk = 0.0029326 k( 302) = ( 0.5000000 0.4196106 0.2925859), wk = 0.0029326 k( 303) = ( 0.5000000 0.4196106 0.2763311), wk = 0.0029326 k( 304) = ( 0.5000000 0.4196106 0.2600764), wk = 0.0029326 k( 305) = ( 0.5000000 0.4196106 0.2438216), wk = 0.0029326 k( 306) = ( 0.5000000 0.4196106 0.2275668), wk = 0.0029326 k( 307) = ( 0.5000000 0.4196106 0.2113120), wk = 0.0029326 k( 308) = ( 0.5000000 0.4196106 0.1950573), wk = 0.0029326 k( 309) = ( 0.5000000 0.4196106 0.1788025), wk = 0.0029326 k( 310) = ( 0.5000000 0.4196106 0.1625477), wk = 0.0029326 k( 311) = ( 0.5000000 0.4196106 0.1462930), wk = 0.0029326 k( 312) = ( 0.5000000 0.4196106 0.1300382), wk = 0.0029326 k( 313) = ( 0.5000000 0.4196106 0.1137834), wk = 0.0029326 k( 314) = ( 0.5000000 0.4196106 0.0975286), wk = 0.0029326 k( 315) = ( 0.5000000 0.4196106 0.0812739), wk = 0.0029326 k( 316) = ( 0.5000000 0.4196106 0.0650191), wk = 0.0029326 k( 317) = ( 0.5000000 0.4196106 0.0487643), wk = 0.0029326 k( 318) = ( 0.5000000 0.4196106 0.0325095), wk = 0.0029326 k( 319) = ( 0.5000000 0.4196106 0.0162548), wk = 0.0029326 k( 320) = ( 0.5000000 0.4196106 -0.0000000), wk = 0.0029326 k( 321) = ( 0.0000000 0.0000000 0.7777957), wk = 0.0029326 k( 322) = ( 0.0125000 0.0104903 0.7777957), wk = 0.0029326 k( 323) = ( 0.0250000 0.0209805 0.7777957), wk = 0.0029326 k( 324) = ( 0.0375000 0.0314708 0.7777957), wk = 0.0029326 k( 325) = ( 0.0500000 0.0419611 0.7777957), wk = 0.0029326 k( 326) = ( 0.0625000 0.0524513 0.7777957), wk = 0.0029326 k( 327) = ( 0.0750000 0.0629416 0.7777957), wk = 0.0029326 k( 328) = ( 0.0875000 0.0734319 0.7777957), wk = 0.0029326 k( 329) = ( 0.1000000 0.0839221 0.7777957), wk = 0.0029326 k( 330) = ( 0.1125000 0.0944124 0.7777957), wk = 0.0029326 k( 331) = ( 0.1250000 0.1049027 0.7777957), wk = 0.0029326 k( 332) = ( 0.1375000 0.1153929 0.7777957), wk = 0.0029326 k( 333) = ( 0.1500000 0.1258832 0.7777957), wk = 0.0029326 k( 334) = ( 0.1625000 0.1363735 0.7777957), wk = 0.0029326 k( 335) = ( 0.1750000 0.1468637 0.7777957), wk = 0.0029326 k( 336) = ( 0.1875000 0.1573540 0.7777957), wk = 0.0029326 k( 337) = ( 0.2000000 0.1678443 0.7777957), wk = 0.0029326 k( 338) = ( 0.2125000 0.1783345 0.7777957), wk = 0.0029326 k( 339) = ( 0.2250000 0.1888248 0.7777957), wk = 0.0029326 k( 340) = ( 0.2375000 0.1993151 0.7777957), wk = 0.0029326 k( 341) = ( 0.2500000 0.2098053 0.7777957), wk = 0.0029326 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 2) = ( 0.0000000 0.0000000 0.0104167), wk = 0.0029326 k( 3) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0029326 k( 4) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0029326 k( 5) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0029326 k( 6) = ( 0.0000000 0.0000000 0.0520833), wk = 0.0029326 k( 7) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0029326 k( 8) = ( 0.0000000 0.0000000 0.0729167), wk = 0.0029326 k( 9) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0029326 k( 10) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0029326 k( 11) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0029326 k( 12) = ( 0.0000000 0.0000000 0.1145833), wk = 0.0029326 k( 13) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0029326 k( 14) = ( 0.0000000 0.0000000 0.1354167), wk = 0.0029326 k( 15) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0029326 k( 16) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0029326 k( 17) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029326 k( 18) = ( 0.0000000 0.0000000 0.1770833), wk = 0.0029326 k( 19) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0029326 k( 20) = ( 0.0000000 0.0000000 0.1979167), wk = 0.0029326 k( 21) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0029326 k( 22) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0029326 k( 23) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0029326 k( 24) = ( 0.0000000 0.0000000 0.2395833), wk = 0.0029326 k( 25) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029326 k( 26) = ( 0.0000000 0.0000000 0.2604167), wk = 0.0029326 k( 27) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0029326 k( 28) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0029326 k( 29) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0029326 k( 30) = ( 0.0000000 0.0000000 0.3020833), wk = 0.0029326 k( 31) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0029326 k( 32) = ( 0.0000000 0.0000000 0.3229167), wk = 0.0029326 k( 33) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029326 k( 34) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0029326 k( 35) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0029326 k( 36) = ( 0.0000000 0.0000000 0.3645833), wk = 0.0029326 k( 37) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0029326 k( 38) = ( 0.0000000 0.0000000 0.3854167), wk = 0.0029326 k( 39) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0029326 k( 40) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0029326 k( 41) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0029326 k( 42) = ( 0.0000000 0.0000000 0.4270833), wk = 0.0029326 k( 43) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0029326 k( 44) = ( 0.0000000 0.0000000 0.4479167), wk = 0.0029326 k( 45) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0029326 k( 46) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0029326 k( 47) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0029326 k( 48) = ( 0.0000000 0.0000000 0.4895833), wk = 0.0029326 k( 49) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 51) = ( -0.0103572 0.0103572 0.5000000), wk = 0.0029326 k( 52) = ( -0.0207145 0.0207145 0.5000000), wk = 0.0029326 k( 53) = ( -0.0310717 0.0310717 0.5000000), wk = 0.0029326 k( 54) = ( -0.0414290 0.0414290 0.5000000), wk = 0.0029326 k( 55) = ( -0.0517862 0.0517862 0.5000000), wk = 0.0029326 k( 56) = ( -0.0621434 0.0621434 0.5000000), wk = 0.0029326 k( 57) = ( -0.0725007 0.0725007 0.5000000), wk = 0.0029326 k( 58) = ( -0.0828579 0.0828579 0.5000000), wk = 0.0029326 k( 59) = ( -0.0932152 0.0932152 0.5000000), wk = 0.0029326 k( 60) = ( -0.1035724 0.1035724 0.5000000), wk = 0.0029326 k( 61) = ( -0.1139296 0.1139296 0.5000000), wk = 0.0029326 k( 62) = ( -0.1242869 0.1242869 0.5000000), wk = 0.0029326 k( 63) = ( -0.1346441 0.1346441 0.5000000), wk = 0.0029326 k( 64) = ( -0.1450014 0.1450014 0.5000000), wk = 0.0029326 k( 65) = ( -0.1553586 0.1553586 0.5000000), wk = 0.0029326 k( 66) = ( -0.1657158 0.1657158 0.5000000), wk = 0.0029326 k( 67) = ( -0.1760731 0.1760731 0.5000000), wk = 0.0029326 k( 68) = ( -0.1760731 0.1760731 0.5000000), wk = 0.0029326 k( 69) = ( -0.1834351 0.1834351 0.4926380), wk = 0.0029326 k( 70) = ( -0.1907970 0.1907970 0.4852761), wk = 0.0029326 k( 71) = ( -0.1981590 0.1981590 0.4779141), wk = 0.0029326 k( 72) = ( -0.2055210 0.2055210 0.4705521), wk = 0.0029326 k( 73) = ( -0.2128830 0.2128830 0.4631901), wk = 0.0029326 k( 74) = ( -0.2202449 0.2202449 0.4558282), wk = 0.0029326 k( 75) = ( -0.2276069 0.2276069 0.4484662), wk = 0.0029326 k( 76) = ( -0.2349689 0.2349689 0.4411042), wk = 0.0029326 k( 77) = ( -0.2423309 0.2423309 0.4337422), wk = 0.0029326 k( 78) = ( -0.2496928 0.2496928 0.4263803), wk = 0.0029326 k( 79) = ( -0.2570548 0.2570548 0.4190183), wk = 0.0029326 k( 80) = ( -0.2644168 0.2644168 0.4116563), wk = 0.0029326 k( 81) = ( -0.2717788 0.2717788 0.4042943), wk = 0.0029326 k( 82) = ( -0.2791407 0.2791407 0.3969324), wk = 0.0029326 k( 83) = ( -0.2865027 0.2865027 0.3895704), wk = 0.0029326 k( 84) = ( -0.2938647 0.2938647 0.3822084), wk = 0.0029326 k( 85) = ( -0.3012267 0.3012267 0.3748464), wk = 0.0029326 k( 86) = ( -0.3085887 0.3085887 0.3674845), wk = 0.0029326 k( 87) = ( -0.3159506 0.3159506 0.3601225), wk = 0.0029326 k( 88) = ( -0.3233126 0.3233126 0.3527605), wk = 0.0029326 k( 89) = ( -0.3306746 0.3306746 0.3453985), wk = 0.0029326 k( 90) = ( -0.3380365 0.3380365 0.3380365), wk = 0.0029326 k( 91) = ( -0.3380365 0.3380365 0.3380365), wk = 0.0029326 k( 92) = ( -0.3306879 0.3306879 0.3306879), wk = 0.0029326 k( 93) = ( -0.3233393 0.3233393 0.3233393), wk = 0.0029326 k( 94) = ( -0.3159907 0.3159907 0.3159907), wk = 0.0029326 k( 95) = ( -0.3086421 0.3086421 0.3086421), wk = 0.0029326 k( 96) = ( -0.3012934 0.3012934 0.3012934), wk = 0.0029326 k( 97) = ( -0.2939448 0.2939448 0.2939448), wk = 0.0029326 k( 98) = ( -0.2865962 0.2865962 0.2865962), wk = 0.0029326 k( 99) = ( -0.2792476 0.2792476 0.2792476), wk = 0.0029326 k( 100) = ( -0.2718990 0.2718990 0.2718990), wk = 0.0029326 k( 101) = ( -0.2645503 0.2645503 0.2645503), wk = 0.0029326 k( 102) = ( -0.2572017 0.2572017 0.2572017), wk = 0.0029326 k( 103) = ( -0.2498531 0.2498531 0.2498531), wk = 0.0029326 k( 104) = ( -0.2425045 0.2425045 0.2425045), wk = 0.0029326 k( 105) = ( -0.2351559 0.2351559 0.2351559), wk = 0.0029326 k( 106) = ( -0.2278072 0.2278072 0.2278072), wk = 0.0029326 k( 107) = ( -0.2204586 0.2204586 0.2204586), wk = 0.0029326 k( 108) = ( -0.2131100 0.2131100 0.2131100), wk = 0.0029326 k( 109) = ( -0.2057614 0.2057614 0.2057614), wk = 0.0029326 k( 110) = ( -0.1984128 0.1984128 0.1984128), wk = 0.0029326 k( 111) = ( -0.1910641 0.1910641 0.1910641), wk = 0.0029326 k( 112) = ( -0.1837155 0.1837155 0.1837155), wk = 0.0029326 k( 113) = ( -0.1763669 0.1763669 0.1763669), wk = 0.0029326 k( 114) = ( -0.1690183 0.1690183 0.1690183), wk = 0.0029326 k( 115) = ( -0.1616696 0.1616696 0.1616696), wk = 0.0029326 k( 116) = ( -0.1543210 0.1543210 0.1543210), wk = 0.0029326 k( 117) = ( -0.1469724 0.1469724 0.1469724), wk = 0.0029326 k( 118) = ( -0.1396238 0.1396238 0.1396238), wk = 0.0029326 k( 119) = ( -0.1322752 0.1322752 0.1322752), wk = 0.0029326 k( 120) = ( -0.1249265 0.1249266 0.1249266), wk = 0.0029326 k( 121) = ( -0.1175779 0.1175779 0.1175779), wk = 0.0029326 k( 122) = ( -0.1102293 0.1102293 0.1102293), wk = 0.0029326 k( 123) = ( -0.1028807 0.1028807 0.1028807), wk = 0.0029326 k( 124) = ( -0.0955321 0.0955321 0.0955321), wk = 0.0029326 k( 125) = ( -0.0881834 0.0881834 0.0881834), wk = 0.0029326 k( 126) = ( -0.0808348 0.0808348 0.0808348), wk = 0.0029326 k( 127) = ( -0.0734862 0.0734862 0.0734862), wk = 0.0029326 k( 128) = ( -0.0661376 0.0661376 0.0661376), wk = 0.0029326 k( 129) = ( -0.0587890 0.0587890 0.0587890), wk = 0.0029326 k( 130) = ( -0.0514403 0.0514403 0.0514403), wk = 0.0029326 k( 131) = ( -0.0440917 0.0440917 0.0440917), wk = 0.0029326 k( 132) = ( -0.0367431 0.0367431 0.0367431), wk = 0.0029326 k( 133) = ( -0.0293945 0.0293945 0.0293945), wk = 0.0029326 k( 134) = ( -0.0220459 0.0220459 0.0220459), wk = 0.0029326 k( 135) = ( -0.0146972 0.0146972 0.0146972), wk = 0.0029326 k( 136) = ( -0.0073486 0.0073486 0.0073486), wk = 0.0029326 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029326 k( 139) = ( 0.0125000 0.0125000 -0.0125000), wk = 0.0029326 k( 140) = ( 0.0250000 0.0250000 -0.0250000), wk = 0.0029326 k( 141) = ( 0.0375000 0.0375000 -0.0375000), wk = 0.0029326 k( 142) = ( 0.0500000 0.0500000 -0.0500000), wk = 0.0029326 k( 143) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0029326 k( 144) = ( 0.0750000 0.0750000 -0.0750000), wk = 0.0029326 k( 145) = ( 0.0875000 0.0875000 -0.0875000), wk = 0.0029326 k( 146) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0029326 k( 147) = ( 0.1125000 0.1125000 -0.1125000), wk = 0.0029326 k( 148) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0029326 k( 149) = ( 0.1375000 0.1375000 -0.1375000), wk = 0.0029326 k( 150) = ( 0.1500000 0.1500000 -0.1500000), wk = 0.0029326 k( 151) = ( 0.1625000 0.1625000 -0.1625000), wk = 0.0029326 k( 152) = ( 0.1750000 0.1750000 -0.1750000), wk = 0.0029326 k( 153) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0029326 k( 154) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0029326 k( 155) = ( 0.2125000 0.2125000 -0.2125000), wk = 0.0029326 k( 156) = ( 0.2250000 0.2250000 -0.2250000), wk = 0.0029326 k( 157) = ( 0.2375000 0.2375000 -0.2375000), wk = 0.0029326 k( 158) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0029326 k( 159) = ( 0.2625000 0.2625000 -0.2625000), wk = 0.0029326 k( 160) = ( 0.2750000 0.2750000 -0.2750000), wk = 0.0029326 k( 161) = ( 0.2875000 0.2875000 -0.2875000), wk = 0.0029326 k( 162) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0029326 k( 163) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0029326 k( 164) = ( 0.3250000 0.3250000 -0.3250000), wk = 0.0029326 k( 165) = ( 0.3375000 0.3375000 -0.3375000), wk = 0.0029326 k( 166) = ( 0.3500000 0.3500000 -0.3500000), wk = 0.0029326 k( 167) = ( 0.3625000 0.3625000 -0.3625000), wk = 0.0029326 k( 168) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0029326 k( 169) = ( 0.3875000 0.3875000 -0.3875000), wk = 0.0029326 k( 170) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0029326 k( 171) = ( 0.4125000 0.4125000 -0.4125000), wk = 0.0029326 k( 172) = ( 0.4250000 0.4250000 -0.4250000), wk = 0.0029326 k( 173) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0029326 k( 174) = ( 0.4500000 0.4500000 -0.4500000), wk = 0.0029326 k( 175) = ( 0.4625000 0.4625000 -0.4625000), wk = 0.0029326 k( 176) = ( 0.4750000 0.4750000 -0.4750000), wk = 0.0029326 k( 177) = ( 0.4875000 0.4875000 -0.4875000), wk = 0.0029326 k( 178) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029326 k( 179) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029326 k( 180) = ( 0.4926380 0.5073620 -0.4926380), wk = 0.0029326 k( 181) = ( 0.4852761 0.5147240 -0.4852761), wk = 0.0029326 k( 182) = ( 0.4779141 0.5220859 -0.4779141), wk = 0.0029326 k( 183) = ( 0.4705521 0.5294479 -0.4705521), wk = 0.0029326 k( 184) = ( 0.4631901 0.5368099 -0.4631901), wk = 0.0029326 k( 185) = ( 0.4558281 0.5441719 -0.4558282), wk = 0.0029326 k( 186) = ( 0.4484662 0.5515338 -0.4484662), wk = 0.0029326 k( 187) = ( 0.4411042 0.5588958 -0.4411042), wk = 0.0029326 k( 188) = ( 0.4337422 0.5662578 -0.4337422), wk = 0.0029326 k( 189) = ( 0.4263803 0.5736197 -0.4263803), wk = 0.0029326 k( 190) = ( 0.4190183 0.5809817 -0.4190183), wk = 0.0029326 k( 191) = ( 0.4116563 0.5883437 -0.4116563), wk = 0.0029326 k( 192) = ( 0.4042943 0.5957057 -0.4042943), wk = 0.0029326 k( 193) = ( 0.3969323 0.6030676 -0.3969324), wk = 0.0029326 k( 194) = ( 0.3895704 0.6104296 -0.3895704), wk = 0.0029326 k( 195) = ( 0.3822084 0.6177916 -0.3822084), wk = 0.0029326 k( 196) = ( 0.3748464 0.6251536 -0.3748464), wk = 0.0029326 k( 197) = ( 0.3674845 0.6325156 -0.3674845), wk = 0.0029326 k( 198) = ( 0.3601225 0.6398775 -0.3601225), wk = 0.0029326 k( 199) = ( 0.3527605 0.6472395 -0.3527605), wk = 0.0029326 k( 200) = ( 0.3453985 0.6546015 -0.3453985), wk = 0.0029326 k( 201) = ( 0.3380365 0.6619635 -0.3380366), wk = 0.0029326 k( 202) = ( 0.3380365 0.6619635 -0.3380366), wk = 0.0029326 k( 203) = ( 0.3239517 0.6552150 -0.3239517), wk = 0.0029326 k( 204) = ( 0.3098668 0.6484665 -0.3098668), wk = 0.0029326 k( 205) = ( 0.2957820 0.6417180 -0.2957820), wk = 0.0029326 k( 206) = ( 0.2816971 0.6349695 -0.2816971), wk = 0.0029326 k( 207) = ( 0.2676123 0.6282211 -0.2676123), wk = 0.0029326 k( 208) = ( 0.2535274 0.6214726 -0.2535274), wk = 0.0029326 k( 209) = ( 0.2394426 0.6147241 -0.2394426), wk = 0.0029326 k( 210) = ( 0.2253577 0.6079756 -0.2253577), wk = 0.0029326 k( 211) = ( 0.2112728 0.6012272 -0.2112728), wk = 0.0029326 k( 212) = ( 0.1971880 0.5944787 -0.1971880), wk = 0.0029326 k( 213) = ( 0.1831031 0.5877302 -0.1831031), wk = 0.0029326 k( 214) = ( 0.1690183 0.5809817 -0.1690183), wk = 0.0029326 k( 215) = ( 0.1549334 0.5742333 -0.1549334), wk = 0.0029326 k( 216) = ( 0.1408486 0.5674848 -0.1408486), wk = 0.0029326 k( 217) = ( 0.1267637 0.5607363 -0.1267637), wk = 0.0029326 k( 218) = ( 0.1126788 0.5539878 -0.1126788), wk = 0.0029326 k( 219) = ( 0.0985940 0.5472393 -0.0985940), wk = 0.0029326 k( 220) = ( 0.0845091 0.5404909 -0.0845091), wk = 0.0029326 k( 221) = ( 0.0704243 0.5337424 -0.0704243), wk = 0.0029326 k( 222) = ( 0.0563394 0.5269939 -0.0563394), wk = 0.0029326 k( 223) = ( 0.0422546 0.5202454 -0.0422546), wk = 0.0029326 k( 224) = ( 0.0281697 0.5134970 -0.0281697), wk = 0.0029326 k( 225) = ( 0.0140849 0.5067485 -0.0140849), wk = 0.0029326 k( 226) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029326 k( 227) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029326 k( 228) = ( 0.0073529 0.4926471 0.0073529), wk = 0.0029326 k( 229) = ( 0.0147059 0.4852941 0.0147059), wk = 0.0029326 k( 230) = ( 0.0220588 0.4779412 0.0220588), wk = 0.0029326 k( 231) = ( 0.0294118 0.4705882 0.0294118), wk = 0.0029326 k( 232) = ( 0.0367647 0.4632353 0.0367647), wk = 0.0029326 k( 233) = ( 0.0441177 0.4558824 0.0441177), wk = 0.0029326 k( 234) = ( 0.0514706 0.4485294 0.0514706), wk = 0.0029326 k( 235) = ( 0.0588235 0.4411765 0.0588235), wk = 0.0029326 k( 236) = ( 0.0661765 0.4338235 0.0661765), wk = 0.0029326 k( 237) = ( 0.0735294 0.4264706 0.0735294), wk = 0.0029326 k( 238) = ( 0.0808824 0.4191177 0.0808823), wk = 0.0029326 k( 239) = ( 0.0882353 0.4117647 0.0882353), wk = 0.0029326 k( 240) = ( 0.0955882 0.4044118 0.0955882), wk = 0.0029326 k( 241) = ( 0.1029412 0.3970588 0.1029412), wk = 0.0029326 k( 242) = ( 0.1102941 0.3897059 0.1102941), wk = 0.0029326 k( 243) = ( 0.1176471 0.3823529 0.1176471), wk = 0.0029326 k( 244) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0029326 k( 245) = ( 0.1323529 0.3676471 0.1323529), wk = 0.0029326 k( 246) = ( 0.1397059 0.3602941 0.1397059), wk = 0.0029326 k( 247) = ( 0.1470588 0.3529412 0.1470588), wk = 0.0029326 k( 248) = ( 0.1544118 0.3455882 0.1544118), wk = 0.0029326 k( 249) = ( 0.1617647 0.3382353 0.1617647), wk = 0.0029326 k( 250) = ( 0.1691177 0.3308823 0.1691176), wk = 0.0029326 k( 251) = ( 0.1764706 0.3235294 0.1764706), wk = 0.0029326 k( 252) = ( 0.1838235 0.3161765 0.1838235), wk = 0.0029326 k( 253) = ( 0.1911765 0.3088235 0.1911765), wk = 0.0029326 k( 254) = ( 0.1985294 0.3014706 0.1985294), wk = 0.0029326 k( 255) = ( 0.2058823 0.2941177 0.2058823), wk = 0.0029326 k( 256) = ( 0.2132353 0.2867647 0.2132353), wk = 0.0029326 k( 257) = ( 0.2205882 0.2794118 0.2205882), wk = 0.0029326 k( 258) = ( 0.2279412 0.2720588 0.2279412), wk = 0.0029326 k( 259) = ( 0.2352941 0.2647059 0.2352941), wk = 0.0029326 k( 260) = ( 0.2426471 0.2573529 0.2426471), wk = 0.0029326 k( 261) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 k( 262) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 k( 263) = ( 0.2596154 0.2596154 0.2336126), wk = 0.0029326 k( 264) = ( 0.2692308 0.2692308 0.2172252), wk = 0.0029326 k( 265) = ( 0.2788462 0.2788461 0.2008377), wk = 0.0029326 k( 266) = ( 0.2884615 0.2884615 0.1844503), wk = 0.0029326 k( 267) = ( 0.2980769 0.2980769 0.1680629), wk = 0.0029326 k( 268) = ( 0.3076923 0.3076923 0.1516754), wk = 0.0029326 k( 269) = ( 0.3173077 0.3173077 0.1352880), wk = 0.0029326 k( 270) = ( 0.3269231 0.3269231 0.1189006), wk = 0.0029326 k( 271) = ( 0.3365385 0.3365385 0.1025132), wk = 0.0029326 k( 272) = ( 0.3461538 0.3461539 0.0861257), wk = 0.0029326 k( 273) = ( 0.3557692 0.3557692 0.0697383), wk = 0.0029326 k( 274) = ( 0.3653846 0.3653846 0.0533509), wk = 0.0029326 k( 275) = ( 0.3750000 0.3750000 0.0369634), wk = 0.0029326 k( 276) = ( 0.3846154 0.3846154 0.0205760), wk = 0.0029326 k( 277) = ( 0.3942308 0.3942308 0.0041886), wk = 0.0029326 k( 278) = ( 0.4038462 0.4038462 -0.0121988), wk = 0.0029326 k( 279) = ( 0.4134615 0.4134615 -0.0285862), wk = 0.0029326 k( 280) = ( 0.4230769 0.4230769 -0.0449737), wk = 0.0029326 k( 281) = ( 0.4326923 0.4326923 -0.0613611), wk = 0.0029326 k( 282) = ( 0.4423077 0.4423077 -0.0777485), wk = 0.0029326 k( 283) = ( 0.4519231 0.4519231 -0.0941360), wk = 0.0029326 k( 284) = ( 0.4615385 0.4615385 -0.1105234), wk = 0.0029326 k( 285) = ( 0.4711538 0.4711539 -0.1269108), wk = 0.0029326 k( 286) = ( 0.4807692 0.4807692 -0.1432982), wk = 0.0029326 k( 287) = ( 0.4903846 0.4903846 -0.1596857), wk = 0.0029326 k( 288) = ( 0.5000000 0.5000000 -0.1760731), wk = 0.0029326 k( 289) = ( 0.5000000 0.5000000 -0.1760731), wk = 0.0029326 k( 290) = ( 0.5000000 0.5000000 -0.1865224), wk = 0.0029326 k( 291) = ( 0.5000000 0.5000000 -0.1969716), wk = 0.0029326 k( 292) = ( 0.5000000 0.5000000 -0.2074209), wk = 0.0029326 k( 293) = ( 0.5000000 0.5000000 -0.2178701), wk = 0.0029326 k( 294) = ( 0.5000000 0.5000000 -0.2283194), wk = 0.0029326 k( 295) = ( 0.5000000 0.5000000 -0.2387686), wk = 0.0029326 k( 296) = ( 0.5000000 0.5000000 -0.2492179), wk = 0.0029326 k( 297) = ( 0.5000000 0.5000000 -0.2596671), wk = 0.0029326 k( 298) = ( 0.5000000 0.5000000 -0.2701164), wk = 0.0029326 k( 299) = ( 0.5000000 0.5000000 -0.2805656), wk = 0.0029326 k( 300) = ( 0.5000000 0.5000000 -0.2910149), wk = 0.0029326 k( 301) = ( 0.5000000 0.5000000 -0.3014642), wk = 0.0029326 k( 302) = ( 0.5000000 0.5000000 -0.3119134), wk = 0.0029326 k( 303) = ( 0.5000000 0.5000000 -0.3223627), wk = 0.0029326 k( 304) = ( 0.5000000 0.5000000 -0.3328119), wk = 0.0029326 k( 305) = ( 0.5000000 0.5000000 -0.3432612), wk = 0.0029326 k( 306) = ( 0.5000000 0.5000000 -0.3537104), wk = 0.0029326 k( 307) = ( 0.5000000 0.5000000 -0.3641597), wk = 0.0029326 k( 308) = ( 0.5000000 0.5000000 -0.3746089), wk = 0.0029326 k( 309) = ( 0.5000000 0.5000000 -0.3850582), wk = 0.0029326 k( 310) = ( 0.5000000 0.5000000 -0.3955075), wk = 0.0029326 k( 311) = ( 0.5000000 0.5000000 -0.4059567), wk = 0.0029326 k( 312) = ( 0.5000000 0.5000000 -0.4164060), wk = 0.0029326 k( 313) = ( 0.5000000 0.5000000 -0.4268552), wk = 0.0029326 k( 314) = ( 0.5000000 0.5000000 -0.4373045), wk = 0.0029326 k( 315) = ( 0.5000000 0.5000000 -0.4477537), wk = 0.0029326 k( 316) = ( 0.5000000 0.5000000 -0.4582030), wk = 0.0029326 k( 317) = ( 0.5000000 0.5000000 -0.4686522), wk = 0.0029326 k( 318) = ( 0.5000000 0.5000000 -0.4791015), wk = 0.0029326 k( 319) = ( 0.5000000 0.5000000 -0.4895507), wk = 0.0029326 k( 320) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029326 k( 321) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029326 k( 322) = ( 0.0125000 0.0125000 0.4875000), wk = 0.0029326 k( 323) = ( 0.0250000 0.0250000 0.4750000), wk = 0.0029326 k( 324) = ( 0.0375000 0.0375000 0.4625000), wk = 0.0029326 k( 325) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0029326 k( 326) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0029326 k( 327) = ( 0.0750000 0.0750000 0.4250000), wk = 0.0029326 k( 328) = ( 0.0875000 0.0875000 0.4125000), wk = 0.0029326 k( 329) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0029326 k( 330) = ( 0.1125000 0.1125000 0.3875000), wk = 0.0029326 k( 331) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029326 k( 332) = ( 0.1375000 0.1375000 0.3625000), wk = 0.0029326 k( 333) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0029326 k( 334) = ( 0.1625000 0.1625000 0.3375000), wk = 0.0029326 k( 335) = ( 0.1750000 0.1750000 0.3250000), wk = 0.0029326 k( 336) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0029326 k( 337) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0029326 k( 338) = ( 0.2125000 0.2125000 0.2875000), wk = 0.0029326 k( 339) = ( 0.2250000 0.2250000 0.2750000), wk = 0.0029326 k( 340) = ( 0.2375000 0.2375000 0.2625000), wk = 0.0029326 k( 341) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029326 Dense grid: 59163 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23439 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 122, 26) NL pseudopotentials 0.08 Mb ( 61, 83) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1234) G-vector shells 0.00 Mb ( 559) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 122, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.07 Mb ( 83, 2, 26) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BaSiC.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.3 secs Computing kpt #: 2 total cpu time spent up to now is 42.8 secs Computing kpt #: 3 total cpu time spent up to now is 43.3 secs Computing kpt #: 4 total cpu time spent up to now is 43.8 secs Computing kpt #: 5 total cpu time spent up to now is 44.3 secs Computing kpt #: 6 total cpu time spent up to now is 44.9 secs Computing kpt #: 7 total cpu time spent up to now is 45.5 secs Computing kpt #: 8 total cpu time spent up to now is 46.0 secs Computing kpt #: 9 total cpu time spent up to now is 46.5 secs Computing kpt #: 10 total cpu time spent up to now is 47.1 secs Computing kpt #: 11 total cpu time spent up to now is 47.7 secs Computing kpt #: 12 total cpu time spent up to now is 48.3 secs Computing kpt #: 13 total cpu time spent up to now is 48.9 secs Computing kpt #: 14 total cpu time spent up to now is 49.5 secs Computing kpt #: 15 total cpu time spent up to now is 50.0 secs Computing kpt #: 16 total cpu time spent up to now is 50.6 secs Computing kpt #: 17 total cpu time spent up to now is 51.1 secs Computing kpt #: 18 total cpu time spent up to now is 51.7 secs Computing kpt #: 19 total cpu time spent up to now is 52.2 secs Computing kpt #: 20 total cpu time spent up to now is 52.9 secs Computing kpt #: 21 total cpu time spent up to now is 53.5 secs Computing kpt #: 22 total cpu time spent up to now is 54.3 secs Computing kpt #: 23 total cpu time spent up to now is 55.0 secs Computing kpt #: 24 total cpu time spent up to now is 55.7 secs Computing kpt #: 25 total cpu time spent up to now is 56.4 secs Computing kpt #: 26 total cpu time spent up to now is 57.0 secs Computing kpt #: 27 total cpu time spent up to now is 57.7 secs Computing kpt #: 28 total cpu time spent up to now is 58.4 secs Computing kpt #: 29 total cpu time spent up to now is 59.1 secs Computing kpt #: 30 total cpu time spent up to now is 59.8 secs Computing kpt #: 31 total cpu time spent up to now is 60.5 secs Computing kpt #: 32 total cpu time spent up to now is 61.2 secs Computing kpt #: 33 total cpu time spent up to now is 61.8 secs Computing kpt #: 34 total cpu time spent up to now is 62.5 secs Computing kpt #: 35 total cpu time spent up to now is 63.1 secs Computing kpt #: 36 total cpu time spent up to now is 63.7 secs Computing kpt #: 37 total cpu time spent up to now is 64.4 secs Computing kpt #: 38 total cpu time spent up to now is 65.1 secs Computing kpt #: 39 total cpu time spent up to now is 65.7 secs Computing kpt #: 40 total cpu time spent up to now is 66.4 secs Computing kpt #: 41 total cpu time spent up to now is 67.1 secs Computing kpt #: 42 total cpu time spent up to now is 67.7 secs Computing kpt #: 43 total cpu time spent up to now is 68.5 secs Computing kpt #: 44 total cpu time spent up to now is 69.2 secs Computing kpt #: 45 total cpu time spent up to now is 69.9 secs Computing kpt #: 46 total cpu time spent up to now is 70.5 secs Computing kpt #: 47 total cpu time spent up to now is 71.2 secs Computing kpt #: 48 total cpu time spent up to now is 71.8 secs Computing kpt #: 49 total cpu time spent up to now is 72.5 secs Computing kpt #: 50 total cpu time spent up to now is 73.1 secs Computing kpt #: 51 total cpu time spent up to now is 73.7 secs Computing kpt #: 52 total cpu time spent up to now is 74.4 secs Computing kpt #: 53 total cpu time spent up to now is 75.1 secs Computing kpt #: 54 total cpu time spent up to now is 75.8 secs Computing kpt #: 55 total cpu time spent up to now is 76.5 secs Computing kpt #: 56 total cpu time spent up to now is 77.3 secs Computing kpt #: 57 total cpu time spent up to now is 78.1 secs Computing kpt #: 58 total cpu time spent up to now is 78.9 secs Computing kpt #: 59 total cpu time spent up to now is 79.6 secs Computing kpt #: 60 total cpu time spent up to now is 80.4 secs Computing kpt #: 61 total cpu time spent up to now is 81.1 secs Computing kpt #: 62 total cpu time spent up to now is 81.8 secs Computing kpt #: 63 total cpu time spent up to now is 82.5 secs Computing kpt #: 64 total cpu time spent up to now is 83.2 secs Computing kpt #: 65 total cpu time spent up to now is 83.9 secs Computing kpt #: 66 total cpu time spent up to now is 84.6 secs Computing kpt #: 67 total cpu time spent up to now is 85.2 secs Computing kpt #: 68 total cpu time spent up to now is 86.1 secs Computing kpt #: 69 total cpu time spent up to now is 86.8 secs Computing kpt #: 70 total cpu time spent up to now is 87.4 secs Computing kpt #: 71 total cpu time spent up to now is 88.0 secs Computing kpt #: 72 total cpu time spent up to now is 88.6 secs Computing kpt #: 73 total cpu time spent up to now is 89.3 secs Computing kpt #: 74 total cpu time spent up to now is 90.1 secs Computing kpt #: 75 total cpu time spent up to now is 90.8 secs Computing kpt #: 76 total cpu time spent up to now is 91.6 secs Computing kpt #: 77 total cpu time spent up to now is 92.3 secs Computing kpt #: 78 total cpu time spent up to now is 93.2 secs Computing kpt #: 79 total cpu time spent up to now is 93.9 secs Computing kpt #: 80 total cpu time spent up to now is 94.6 secs Computing kpt #: 81 total cpu time spent up to now is 95.5 secs Computing kpt #: 82 total cpu time spent up to now is 96.4 secs Computing kpt #: 83 total cpu time spent up to now is 97.3 secs Computing kpt #: 84 total cpu time spent up to now is 98.0 secs Computing kpt #: 85 total cpu time spent up to now is 98.8 secs Computing kpt #: 86 total cpu time spent up to now is 99.6 secs Computing kpt #: 87 total cpu time spent up to now is 100.3 secs Computing kpt #: 88 total cpu time spent up to now is 101.1 secs Computing kpt #: 89 total cpu time spent up to now is 102.0 secs Computing kpt #: 90 total cpu time spent up to now is 102.8 secs Computing kpt #: 91 total cpu time spent up to now is 103.6 secs Computing kpt #: 92 total cpu time spent up to now is 104.3 secs Computing kpt #: 93 total cpu time spent up to now is 105.1 secs Computing kpt #: 94 total cpu time spent up to now is 105.9 secs Computing kpt #: 95 total cpu time spent up to now is 106.6 secs Computing kpt #: 96 total cpu time spent up to now is 107.6 secs Computing kpt #: 97 total cpu time spent up to now is 108.9 secs Computing kpt #: 98 total cpu time spent up to now is 110.1 secs Computing kpt #: 99 total cpu time spent up to now is 111.4 secs Computing kpt #: 100 total cpu time spent up to now is 112.7 secs Computing kpt #: 101 total cpu time spent up to now is 114.0 secs Computing kpt #: 102 total cpu time spent up to now is 115.1 secs Computing kpt #: 103 total cpu time spent up to now is 115.8 secs Computing kpt #: 104 total cpu time spent up to now is 116.5 secs Computing kpt #: 105 total cpu time spent up to now is 117.2 secs Computing kpt #: 106 total cpu time spent up to now is 117.8 secs Computing kpt #: 107 total cpu time spent up to now is 118.5 secs Computing kpt #: 108 total cpu time spent up to now is 119.4 secs Computing kpt #: 109 total cpu time spent up to now is 120.0 secs Computing kpt #: 110 total cpu time spent up to now is 120.6 secs Computing kpt #: 111 total cpu time spent up to now is 121.3 secs Computing kpt #: 112 total cpu time spent up to now is 121.9 secs Computing kpt #: 113 total cpu time spent up to now is 122.6 secs Computing kpt #: 114 total cpu time spent up to now is 123.2 secs Computing kpt #: 115 total cpu time spent up to now is 123.9 secs Computing kpt #: 116 total cpu time spent up to now is 124.5 secs Computing kpt #: 117 total cpu time spent up to now is 125.2 secs Computing kpt #: 118 total cpu time spent up to now is 125.8 secs Computing kpt #: 119 total cpu time spent up to now is 126.5 secs Computing kpt #: 120 total cpu time spent up to now is 127.2 secs Computing kpt #: 121 total cpu time spent up to now is 127.8 secs Computing kpt #: 122 total cpu time spent up to now is 128.5 secs Computing kpt #: 123 total cpu time spent up to now is 129.1 secs Computing kpt #: 124 total cpu time spent up to now is 129.7 secs Computing kpt #: 125 total cpu time spent up to now is 130.3 secs Computing kpt #: 126 total cpu time spent up to now is 130.9 secs Computing kpt #: 127 total cpu time spent up to now is 131.6 secs Computing kpt #: 128 total cpu time spent up to now is 132.2 secs Computing kpt #: 129 total cpu time spent up to now is 132.8 secs Computing kpt #: 130 total cpu time spent up to now is 133.4 secs Computing kpt #: 131 total cpu time spent up to now is 134.0 secs Computing kpt #: 132 total cpu time spent up to now is 134.5 secs Computing kpt #: 133 total cpu time spent up to now is 134.9 secs Computing kpt #: 134 total cpu time spent up to now is 135.4 secs Computing kpt #: 135 total cpu time spent up to now is 135.9 secs Computing kpt #: 136 total cpu time spent up to now is 136.4 secs Computing kpt #: 137 total cpu time spent up to now is 136.8 secs Computing kpt #: 138 total cpu time spent up to now is 137.4 secs Computing kpt #: 139 total cpu time spent up to now is 138.0 secs Computing kpt #: 140 total cpu time spent up to now is 138.5 secs Computing kpt #: 141 total cpu time spent up to now is 139.0 secs Computing kpt #: 142 total cpu time spent up to now is 139.6 secs Computing kpt #: 143 total cpu time spent up to now is 140.1 secs Computing kpt #: 144 total cpu time spent up to now is 140.5 secs Computing kpt #: 145 total cpu time spent up to now is 141.0 secs Computing kpt #: 146 total cpu time spent up to now is 141.5 secs Computing kpt #: 147 total cpu time spent up to now is 142.0 secs Computing kpt #: 148 total cpu time spent up to now is 142.5 secs Computing kpt #: 149 total cpu time spent up to now is 143.1 secs Computing kpt #: 150 total cpu time spent up to now is 143.7 secs Computing kpt #: 151 total cpu time spent up to now is 144.2 secs Computing kpt #: 152 total cpu time spent up to now is 144.7 secs Computing kpt #: 153 total cpu time spent up to now is 145.2 secs Computing kpt #: 154 total cpu time spent up to now is 145.6 secs Computing kpt #: 155 total cpu time spent up to now is 146.1 secs Computing kpt #: 156 total cpu time spent up to now is 146.7 secs Computing kpt #: 157 total cpu time spent up to now is 147.1 secs Computing kpt #: 158 total cpu time spent up to now is 147.6 secs Computing kpt #: 159 total cpu time spent up to now is 148.1 secs Computing kpt #: 160 total cpu time spent up to now is 148.6 secs Computing kpt #: 161 total cpu time spent up to now is 149.1 secs Computing kpt #: 162 total cpu time spent up to now is 149.8 secs Computing kpt #: 163 total cpu time spent up to now is 150.3 secs Computing kpt #: 164 total cpu time spent up to now is 150.8 secs Computing kpt #: 165 total cpu time spent up to now is 151.2 secs Computing kpt #: 166 total cpu time spent up to now is 151.8 secs Computing kpt #: 167 total cpu time spent up to now is 152.4 secs Computing kpt #: 168 total cpu time spent up to now is 152.9 secs Computing kpt #: 169 total cpu time spent up to now is 153.5 secs Computing kpt #: 170 total cpu time spent up to now is 154.0 secs Computing kpt #: 171 total cpu time spent up to now is 154.6 secs Computing kpt #: 172 total cpu time spent up to now is 155.2 secs Computing kpt #: 173 total cpu time spent up to now is 155.8 secs Computing kpt #: 174 total cpu time spent up to now is 156.4 secs Computing kpt #: 175 total cpu time spent up to now is 157.1 secs Computing kpt #: 176 total cpu time spent up to now is 157.7 secs Computing kpt #: 177 total cpu time spent up to now is 158.3 secs Computing kpt #: 178 total cpu time spent up to now is 158.8 secs Computing kpt #: 179 total cpu time spent up to now is 159.4 secs Computing kpt #: 180 total cpu time spent up to now is 159.9 secs Computing kpt #: 181 total cpu time spent up to now is 160.5 secs Computing kpt #: 182 total cpu time spent up to now is 161.2 secs Computing kpt #: 183 total cpu time spent up to now is 161.9 secs Computing kpt #: 184 total cpu time spent up to now is 162.6 secs Computing kpt #: 185 total cpu time spent up to now is 163.3 secs Computing kpt #: 186 total cpu time spent up to now is 163.9 secs Computing kpt #: 187 total cpu time spent up to now is 164.6 secs Computing kpt #: 188 total cpu time spent up to now is 165.2 secs Computing kpt #: 189 total cpu time spent up to now is 165.8 secs Computing kpt #: 190 total cpu time spent up to now is 166.4 secs Computing kpt #: 191 total cpu time spent up to now is 167.1 secs Computing kpt #: 192 total cpu time spent up to now is 167.7 secs Computing kpt #: 193 total cpu time spent up to now is 168.4 secs Computing kpt #: 194 total cpu time spent up to now is 169.0 secs Computing kpt #: 195 total cpu time spent up to now is 169.7 secs Computing kpt #: 196 total cpu time spent up to now is 170.3 secs Computing kpt #: 197 total cpu time spent up to now is 170.9 secs Computing kpt #: 198 total cpu time spent up to now is 171.6 secs Computing kpt #: 199 total cpu time spent up to now is 172.3 secs Computing kpt #: 200 total cpu time spent up to now is 172.9 secs Computing kpt #: 201 total cpu time spent up to now is 173.7 secs Computing kpt #: 202 total cpu time spent up to now is 174.4 secs Computing kpt #: 203 total cpu time spent up to now is 175.1 secs Computing kpt #: 204 total cpu time spent up to now is 175.9 secs Computing kpt #: 205 total cpu time spent up to now is 176.6 secs Computing kpt #: 206 total cpu time spent up to now is 177.2 secs Computing kpt #: 207 total cpu time spent up to now is 177.9 secs Computing kpt #: 208 total cpu time spent up to now is 178.6 secs Computing kpt #: 209 total cpu time spent up to now is 179.4 secs Computing kpt #: 210 total cpu time spent up to now is 180.1 secs Computing kpt #: 211 total cpu time spent up to now is 180.9 secs Computing kpt #: 212 total cpu time spent up to now is 181.8 secs Computing kpt #: 213 total cpu time spent up to now is 182.5 secs Computing kpt #: 214 total cpu time spent up to now is 183.1 secs Computing kpt #: 215 total cpu time spent up to now is 183.8 secs Computing kpt #: 216 total cpu time spent up to now is 184.5 secs Computing kpt #: 217 total cpu time spent up to now is 185.2 secs Computing kpt #: 218 total cpu time spent up to now is 185.9 secs Computing kpt #: 219 total cpu time spent up to now is 186.6 secs Computing kpt #: 220 total cpu time spent up to now is 187.3 secs Computing kpt #: 221 total cpu time spent up to now is 188.0 secs Computing kpt #: 222 total cpu time spent up to now is 188.7 secs Computing kpt #: 223 total cpu time spent up to now is 189.4 secs Computing kpt #: 224 total cpu time spent up to now is 190.0 secs Computing kpt #: 225 total cpu time spent up to now is 190.8 secs Computing kpt #: 226 total cpu time spent up to now is 191.5 secs Computing kpt #: 227 total cpu time spent up to now is 192.2 secs Computing kpt #: 228 total cpu time spent up to now is 192.9 secs Computing kpt #: 229 total cpu time spent up to now is 193.6 secs Computing kpt #: 230 total cpu time spent up to now is 194.3 secs Computing kpt #: 231 total cpu time spent up to now is 195.0 secs Computing kpt #: 232 total cpu time spent up to now is 195.7 secs Computing kpt #: 233 total cpu time spent up to now is 196.5 secs Computing kpt #: 234 total cpu time spent up to now is 197.2 secs Computing kpt #: 235 total cpu time spent up to now is 198.2 secs Computing kpt #: 236 total cpu time spent up to now is 199.0 secs Computing kpt #: 237 total cpu time spent up to now is 199.8 secs Computing kpt #: 238 total cpu time spent up to now is 200.5 secs Computing kpt #: 239 total cpu time spent up to now is 201.3 secs Computing kpt #: 240 total cpu time spent up to now is 202.0 secs Computing kpt #: 241 total cpu time spent up to now is 202.8 secs Computing kpt #: 242 total cpu time spent up to now is 203.6 secs Computing kpt #: 243 total cpu time spent up to now is 204.3 secs Computing kpt #: 244 total cpu time spent up to now is 205.0 secs Computing kpt #: 245 total cpu time spent up to now is 205.6 secs Computing kpt #: 246 total cpu time spent up to now is 206.3 secs Computing kpt #: 247 total cpu time spent up to now is 207.0 secs Computing kpt #: 248 total cpu time spent up to now is 207.7 secs Computing kpt #: 249 total cpu time spent up to now is 208.4 secs Computing kpt #: 250 total cpu time spent up to now is 209.2 secs Computing kpt #: 251 total cpu time spent up to now is 209.9 secs Computing kpt #: 252 total cpu time spent up to now is 210.6 secs Computing kpt #: 253 total cpu time spent up to now is 211.3 secs Computing kpt #: 254 total cpu time spent up to now is 211.9 secs Computing kpt #: 255 total cpu time spent up to now is 212.5 secs Computing kpt #: 256 total cpu time spent up to now is 213.1 secs Computing kpt #: 257 total cpu time spent up to now is 213.6 secs Computing kpt #: 258 total cpu time spent up to now is 214.2 secs Computing kpt #: 259 total cpu time spent up to now is 214.8 secs Computing kpt #: 260 total cpu time spent up to now is 215.6 secs Computing kpt #: 261 total cpu time spent up to now is 216.2 secs Computing kpt #: 262 total cpu time spent up to now is 216.7 secs Computing kpt #: 263 total cpu time spent up to now is 217.5 secs Computing kpt #: 264 total cpu time spent up to now is 218.0 secs Computing kpt #: 265 total cpu time spent up to now is 218.6 secs Computing kpt #: 266 total cpu time spent up to now is 219.2 secs Computing kpt #: 267 total cpu time spent up to now is 219.7 secs Computing kpt #: 268 total cpu time spent up to now is 220.3 secs Computing kpt #: 269 total cpu time spent up to now is 221.0 secs Computing kpt #: 270 total cpu time spent up to now is 221.6 secs Computing kpt #: 271 total cpu time spent up to now is 222.3 secs Computing kpt #: 272 total cpu time spent up to now is 223.1 secs Computing kpt #: 273 total cpu time spent up to now is 223.8 secs Computing kpt #: 274 total cpu time spent up to now is 224.6 secs Computing kpt #: 275 total cpu time spent up to now is 225.4 secs Computing kpt #: 276 total cpu time spent up to now is 226.1 secs Computing kpt #: 277 total cpu time spent up to now is 226.9 secs Computing kpt #: 278 total cpu time spent up to now is 227.7 secs Computing kpt #: 279 total cpu time spent up to now is 228.5 secs Computing kpt #: 280 total cpu time spent up to now is 229.2 secs Computing kpt #: 281 total cpu time spent up to now is 229.9 secs Computing kpt #: 282 total cpu time spent up to now is 230.6 secs Computing kpt #: 283 total cpu time spent up to now is 231.2 secs Computing kpt #: 284 total cpu time spent up to now is 231.9 secs Computing kpt #: 285 total cpu time spent up to now is 232.6 secs Computing kpt #: 286 total cpu time spent up to now is 233.3 secs Computing kpt #: 287 total cpu time spent up to now is 233.9 secs Computing kpt #: 288 total cpu time spent up to now is 234.6 secs Computing kpt #: 289 total cpu time spent up to now is 235.3 secs Computing kpt #: 290 total cpu time spent up to now is 235.9 secs Computing kpt #: 291 total cpu time spent up to now is 236.6 secs Computing kpt #: 292 total cpu time spent up to now is 237.2 secs Computing kpt #: 293 total cpu time spent up to now is 237.8 secs Computing kpt #: 294 total cpu time spent up to now is 238.4 secs Computing kpt #: 295 total cpu time spent up to now is 239.1 secs Computing kpt #: 296 total cpu time spent up to now is 239.7 secs Computing kpt #: 297 total cpu time spent up to now is 240.3 secs Computing kpt #: 298 total cpu time spent up to now is 241.0 secs Computing kpt #: 299 total cpu time spent up to now is 241.6 secs Computing kpt #: 300 total cpu time spent up to now is 242.2 secs Computing kpt #: 301 total cpu time spent up to now is 242.9 secs Computing kpt #: 302 total cpu time spent up to now is 243.5 secs Computing kpt #: 303 total cpu time spent up to now is 244.1 secs Computing kpt #: 304 total cpu time spent up to now is 244.7 secs Computing kpt #: 305 total cpu time spent up to now is 245.3 secs Computing kpt #: 306 total cpu time spent up to now is 246.0 secs Computing kpt #: 307 total cpu time spent up to now is 246.6 secs Computing kpt #: 308 total cpu time spent up to now is 247.2 secs Computing kpt #: 309 total cpu time spent up to now is 247.8 secs Computing kpt #: 310 total cpu time spent up to now is 248.4 secs Computing kpt #: 311 total cpu time spent up to now is 249.0 secs Computing kpt #: 312 total cpu time spent up to now is 249.7 secs Computing kpt #: 313 total cpu time spent up to now is 250.3 secs Computing kpt #: 314 total cpu time spent up to now is 251.0 secs Computing kpt #: 315 total cpu time spent up to now is 251.7 secs Computing kpt #: 316 total cpu time spent up to now is 252.5 secs Computing kpt #: 317 total cpu time spent up to now is 253.2 secs Computing kpt #: 318 total cpu time spent up to now is 253.8 secs Computing kpt #: 319 total cpu time spent up to now is 254.4 secs Computing kpt #: 320 total cpu time spent up to now is 254.9 secs Computing kpt #: 321 total cpu time spent up to now is 255.5 secs Computing kpt #: 322 total cpu time spent up to now is 256.1 secs Computing kpt #: 323 total cpu time spent up to now is 256.8 secs Computing kpt #: 324 total cpu time spent up to now is 257.5 secs Computing kpt #: 325 total cpu time spent up to now is 258.2 secs Computing kpt #: 326 total cpu time spent up to now is 258.8 secs Computing kpt #: 327 total cpu time spent up to now is 259.4 secs Computing kpt #: 328 total cpu time spent up to now is 260.0 secs Computing kpt #: 329 total cpu time spent up to now is 260.6 secs Computing kpt #: 330 total cpu time spent up to now is 261.1 secs Computing kpt #: 331 total cpu time spent up to now is 261.7 secs Computing kpt #: 332 total cpu time spent up to now is 262.3 secs Computing kpt #: 333 total cpu time spent up to now is 262.9 secs Computing kpt #: 334 total cpu time spent up to now is 263.5 secs Computing kpt #: 335 total cpu time spent up to now is 264.0 secs Computing kpt #: 336 total cpu time spent up to now is 264.7 secs Computing kpt #: 337 total cpu time spent up to now is 265.2 secs Computing kpt #: 338 total cpu time spent up to now is 265.8 secs Computing kpt #: 339 total cpu time spent up to now is 266.3 secs Computing kpt #: 340 total cpu time spent up to now is 266.9 secs Computing kpt #: 341 total cpu time spent up to now is 267.4 secs ethr = 5.56E-11, avg # of iterations = 32.3 total cpu time spent up to now is 267.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2951 PWs) bands (ev): -22.1655 -22.1655 -8.7614 -8.7614 -6.7467 -6.7467 -6.7044 -6.7044 -5.2132 -5.2132 1.2744 1.2744 3.1958 3.1958 4.3962 4.3962 4.4437 4.4437 6.3430 6.3430 6.3749 6.3749 7.2561 7.2561 8.0151 8.0151 k = 0.0000 0.0000 0.0162 ( 2939 PWs) bands (ev): -22.1655 -22.1655 -8.7618 -8.7614 -6.7473 -6.7473 -6.7055 -6.7037 -5.2129 -5.2110 1.2737 1.2746 3.1959 3.1960 4.3932 4.3940 4.4410 4.4412 6.3416 6.3421 6.3725 6.3749 7.2598 7.2618 8.0204 8.0222 k = 0.0000 0.0000 0.0324 ( 2939 PWs) bands (ev): -22.1654 -22.1654 -8.7625 -8.7617 -6.7493 -6.7492 -6.7071 -6.7036 -5.2102 -5.2064 1.2725 1.2743 3.1963 3.1964 4.3844 4.3862 4.4340 4.4342 6.3364 6.3376 6.3696 6.3742 7.2729 7.2767 8.0375 8.0410 k = 0.0000 0.0000 0.0486 ( 2939 PWs) bands (ev): -22.1653 -22.1653 -8.7636 -8.7623 -6.7528 -6.7523 -6.7090 -6.7039 -5.2051 -5.1995 1.2707 1.2735 3.1969 3.1971 4.3682 4.3710 4.4248 4.4248 6.3248 6.3271 6.3698 6.3759 7.2950 7.3005 8.0649 8.0701 k = 0.0000 0.0000 0.0648 ( 2931 PWs) bands (ev): -22.1652 -22.1652 -8.7650 -8.7633 -6.7576 -6.7566 -6.7110 -6.7048 -5.1978 -5.1904 1.2685 1.2722 3.1977 3.1979 4.3434 4.3472 4.4149 4.4150 6.3062 6.3099 6.3749 6.3822 7.3257 7.3326 8.1003 8.1071 k = 0.0000 0.0000 0.0810 ( 2931 PWs) bands (ev): -22.1650 -22.1650 -8.7667 -8.7647 -6.7638 -6.7619 -6.7131 -6.7061 -5.1884 -5.1793 1.2659 1.2706 3.1985 3.1987 4.3107 4.3153 4.4051 4.4052 6.2821 6.2868 6.3851 6.3935 7.3643 7.3725 8.1409 8.1492 k = 0.0000 0.0000 0.0972 ( 2935 PWs) bands (ev): -22.1647 -22.1647 -8.7688 -8.7663 -6.7714 -6.7684 -6.7154 -6.7078 -5.1771 -5.1663 1.2628 1.2686 3.1991 3.1993 4.2714 4.2766 4.3950 4.3951 6.2534 6.2590 6.4007 6.4102 7.4103 7.4195 8.1842 8.1938 k = 0.0000 0.0000 0.1134 ( 2939 PWs) bands (ev): -22.1644 -22.1644 -8.7711 -8.7682 -6.7800 -6.7759 -6.7177 -6.7097 -5.1641 -5.1516 1.2595 1.2664 3.1993 3.1995 4.2272 4.2328 4.3845 4.3845 6.2211 6.2273 6.4220 6.4326 7.4630 7.4731 8.2279 8.2386 k = 0.0000 0.0000 0.1296 ( 2941 PWs) bands (ev): -22.1641 -22.1641 -8.7737 -8.7705 -6.7897 -6.7843 -6.7201 -6.7119 -5.1497 -5.1356 1.2559 1.2641 3.1990 3.1990 4.1795 4.1855 4.3733 4.3733 6.1858 6.1924 6.4492 6.4609 7.5220 7.5328 8.2707 8.2821 k = 0.0000 0.0000 0.1458 ( 2941 PWs) bands (ev): -22.1637 -22.1637 -8.7766 -8.7730 -6.8001 -6.7934 -6.7226 -6.7143 -5.1341 -5.1185 1.2521 1.2616 3.1974 3.1976 4.1301 4.1363 4.3616 4.3617 6.1481 6.1549 6.4825 6.4954 7.5868 7.5982 8.3117 8.3236 k = 0.0000 0.0000 0.1620 ( 2939 PWs) bands (ev): -22.1633 -22.1633 -8.7796 -8.7757 -6.8111 -6.8031 -6.7252 -6.7168 -5.1177 -5.1005 1.2483 1.2592 3.1944 3.1949 4.0803 4.0867 4.3494 4.3496 6.1082 6.1152 6.5220 6.5360 7.6571 7.6690 8.3510 8.3630 k = 0.0000 0.0000 0.1782 ( 2931 PWs) bands (ev): -22.1629 -22.1629 -8.7829 -8.7787 -6.8225 -6.8133 -6.7280 -6.7196 -5.1006 -5.0820 1.2444 1.2569 3.1896 3.1904 4.0318 4.0383 4.3369 4.3371 6.0666 6.0736 6.5674 6.5826 7.7324 7.7447 8.3885 8.4007 k = 0.0000 0.0000 0.1944 ( 2931 PWs) bands (ev): -22.1624 -22.1624 -8.7864 -8.7818 -6.8341 -6.8239 -6.7309 -6.7224 -5.0832 -5.0632 1.2407 1.2547 3.1824 3.1837 3.9859 3.9925 4.3242 4.3245 6.0237 6.0307 6.6186 6.6349 7.8123 7.8251 8.4248 8.4371 k = 0.0000 0.0000 0.2107 ( 2927 PWs) bands (ev): -22.1619 -22.1619 -8.7900 -8.7852 -6.8459 -6.8346 -6.7339 -6.7255 -5.0657 -5.0445 1.2370 1.2528 3.1725 3.1745 3.9440 3.9507 4.3114 4.3118 5.9797 5.9866 6.6752 6.6927 7.8967 7.9099 8.4603 8.4725 k = 0.0000 0.0000 0.2269 ( 2929 PWs) bands (ev): -22.1614 -22.1614 -8.7938 -8.7886 -6.8577 -6.8454 -6.7371 -6.7286 -5.0484 -5.0259 1.2336 1.2512 3.1596 3.1624 3.9071 3.9139 4.2988 4.2991 5.9348 5.9416 6.7369 6.7557 7.9852 7.9988 8.4953 8.5075 k = 0.0000 0.0000 0.2431 ( 2933 PWs) bands (ev): -22.1608 -22.1608 -8.7976 -8.7922 -6.8692 -6.8561 -6.7404 -6.7319 -5.0316 -5.0079 1.2304 1.2499 3.1436 3.1474 3.8761 3.8829 4.2863 4.2867 5.8894 5.8960 6.8033 6.8233 8.0775 8.0915 8.5302 8.5423 k = 0.0000 0.0000 0.2593 ( 2937 PWs) bands (ev): -22.1602 -22.1602 -8.8015 -8.7959 -6.8805 -6.8667 -6.7438 -6.7352 -5.0155 -4.9907 1.2275 1.2490 3.1247 3.1296 3.8513 3.8583 4.2742 4.2746 5.8436 5.8500 6.8740 6.8953 8.1732 8.1878 8.5651 8.5773 k = 0.0000 0.0000 0.2755 ( 2937 PWs) bands (ev): -22.1596 -22.1596 -8.8055 -8.7997 -6.8914 -6.8769 -6.7473 -6.7387 -5.0002 -4.9744 1.2249 1.2484 3.1035 3.1097 3.8328 3.8401 4.2625 4.2629 5.7977 5.8039 6.9486 6.9711 8.2721 8.2873 8.6003 8.6127 k = 0.0000 0.0000 0.2917 ( 2933 PWs) bands (ev): -22.1590 -22.1590 -8.8095 -8.8035 -6.9019 -6.8868 -6.7510 -6.7422 -4.9862 -4.9593 1.2226 1.2481 3.0807 3.0882 3.8205 3.8280 4.2513 4.2518 5.7518 5.7579 7.0264 7.0504 8.3737 8.3897 8.6360 8.6487 k = 0.0000 0.0000 0.3079 ( 2933 PWs) bands (ev): -22.1584 -22.1583 -8.8134 -8.8073 -6.9118 -6.8963 -6.7547 -6.7458 -4.9734 -4.9456 1.2207 1.2482 3.0573 3.0661 3.8138 3.8215 4.2407 4.2411 5.7062 5.7120 7.1071 7.1325 8.4773 8.4945 8.6723 8.6857 k = 0.0000 0.0000 0.3241 ( 2937 PWs) bands (ev): -22.1577 -22.1577 -8.8173 -8.8111 -6.9211 -6.9052 -6.7585 -6.7494 -4.9620 -4.9334 1.2190 1.2485 3.0341 3.0444 3.8120 3.8200 4.2307 4.2311 5.6609 5.6666 7.1902 7.2169 8.5816 8.6006 8.7100 8.7248 k = 0.0000 0.0000 0.3403 ( 2933 PWs) bands (ev): -22.1570 -22.1570 -8.8212 -8.8148 -6.9298 -6.9136 -6.7623 -6.7531 -4.9522 -4.9229 1.2175 1.2490 3.0123 3.0241 3.8144 3.8228 4.2213 4.2218 5.6163 5.6218 7.2749 7.3032 8.6817 8.7023 8.7545 8.7704 k = 0.0000 0.0000 0.3565 ( 2937 PWs) bands (ev): -22.1564 -22.1564 -8.8250 -8.8185 -6.9378 -6.9214 -6.7662 -6.7568 -4.9441 -4.9141 1.2163 1.2496 2.9928 3.0060 3.8204 3.8291 4.2127 4.2132 5.5723 5.5776 7.3608 7.3905 8.7597 8.7675 8.8372 8.8398 k = 0.0000 0.0000 0.3727 ( 2933 PWs) bands (ev): -22.1557 -22.1557 -8.8287 -8.8222 -6.9450 -6.9286 -6.7701 -6.7606 -4.9377 -4.9071 1.2152 1.2502 2.9762 2.9908 3.8294 3.8384 4.2048 4.2053 5.5292 5.5343 7.4472 7.4783 8.8076 8.8087 8.9394 8.9463 k = 0.0000 0.0000 0.3889 ( 2933 PWs) bands (ev): -22.1550 -22.1550 -8.8323 -8.8257 -6.9516 -6.9351 -6.7740 -6.7643 -4.9331 -4.9021 1.2142 1.2507 2.9633 2.9791 3.8407 3.8501 4.1977 4.1981 5.4871 5.4921 7.5332 7.5658 8.8436 8.8476 9.0496 9.0599 k = 0.0000 0.0000 0.4051 ( 2937 PWs) bands (ev): -22.1543 -22.1543 -8.8357 -8.8292 -6.9573 -6.9409 -6.7778 -6.7680 -4.9303 -4.8989 1.2133 1.2511 2.9546 2.9715 3.8539 3.8636 4.1912 4.1917 5.4461 5.4509 7.6181 7.6520 8.8776 8.8829 9.1630 9.1751 k = 0.0000 0.0000 0.4213 ( 2937 PWs) bands (ev): -22.1536 -22.1536 -8.8390 -8.8325 -6.9623 -6.9461 -6.7817 -6.7716 -4.9292 -4.8976 1.2123 1.2512 2.9503 2.9682 3.8685 3.8785 4.1855 4.1860 5.4063 5.4109 7.7009 7.7361 8.9095 8.9155 9.2778 9.2910 k = 0.0000 0.0000 0.4375 ( 2935 PWs) bands (ev): -22.1530 -22.1530 -8.8421 -8.8357 -6.9665 -6.9506 -6.7855 -6.7752 -4.9298 -4.8982 1.2114 1.2510 2.9508 2.9695 3.8841 3.8944 4.1805 4.1810 5.3678 5.3722 7.7808 7.8169 8.9390 8.9454 9.3929 9.4069 k = 0.0000 0.0000 0.4537 ( 2931 PWs) bands (ev): -22.1523 -22.1523 -8.8451 -8.8387 -6.9700 -6.9545 -6.7892 -6.7788 -4.9321 -4.9005 1.2104 1.2504 2.9562 2.9754 3.9004 3.9110 4.1762 4.1766 5.3307 5.3349 7.8566 7.8934 8.9655 8.9723 9.5078 9.5221 k = 0.0000 0.0000 0.4699 ( 2925 PWs) bands (ev): -22.1517 -22.1517 -8.8478 -8.8416 -6.9728 -6.9577 -6.7928 -6.7822 -4.9360 -4.9046 1.2094 1.2494 2.9663 2.9859 3.9169 3.9278 4.1725 4.1729 5.2951 5.2991 7.9271 7.9643 8.9886 8.9958 9.6217 9.6357 k = 0.0000 0.0000 0.4861 ( 2929 PWs) bands (ev): -22.1510 -22.1510 -8.8504 -8.8443 -6.9749 -6.9603 -6.7963 -6.7856 -4.9412 -4.9102 1.2083 1.2480 2.9811 3.0008 3.9335 3.9447 4.1695 4.1698 5.2610 5.2649 7.9913 8.0283 9.0083 9.0160 9.7333 9.7444 k = 0.0000 0.0000 0.5023 ( 2929 PWs) bands (ev): -22.1504 -22.1504 -8.8528 -8.8469 -6.9764 -6.9623 -6.7996 -6.7889 -4.9477 -4.9172 1.2071 1.2463 3.0004 3.0201 3.9498 3.9613 4.1670 4.1673 5.2285 5.2322 8.0480 8.0843 9.0250 9.0334 9.8243 9.8268 k = 0.0000 0.0000 0.5185 ( 2921 PWs) bands (ev): -22.1498 -22.1498 -8.8551 -8.8493 -6.9772 -6.9638 -6.8029 -6.7920 -4.9553 -4.9254 1.2059 1.2442 3.0238 3.0432 3.9657 3.9773 4.1650 4.1653 5.1977 5.2012 8.0963 8.1313 9.0392 9.0488 9.8542 9.8607 k = 0.0000 0.0000 0.5347 ( 2921 PWs) bands (ev): -22.1493 -22.1493 -8.8571 -8.8516 -6.9775 -6.9649 -6.8059 -6.7950 -4.9638 -4.9348 1.2047 1.2418 3.0510 3.0700 3.9807 3.9926 4.1636 4.1638 5.1687 5.1720 8.1357 8.1687 9.0521 9.0632 9.8873 9.8912 k = 0.0000 0.0000 0.5509 ( 2921 PWs) bands (ev): -22.1487 -22.1487 -8.8590 -8.8537 -6.9772 -6.9654 -6.8087 -6.7978 -4.9731 -4.9450 1.2035 1.2392 3.0814 3.0999 3.9948 4.0068 4.1625 4.1627 5.1413 5.1445 8.1659 8.1964 9.0644 9.0773 9.9279 9.9285 k = 0.0000 0.0000 0.5671 ( 2918 PWs) bands (ev): -22.1482 -22.1482 -8.8607 -8.8557 -6.9766 -6.9656 -6.8114 -6.8006 -4.9828 -4.9559 1.2023 1.2363 3.1146 3.1324 4.0078 4.0198 4.1618 4.1620 5.1158 5.1188 8.1872 8.2149 9.0768 9.0917 9.9705 9.9767 k = 0.0000 0.0000 0.5833 ( 2908 PWs) bands (ev): -22.1477 -22.1477 -8.8622 -8.8575 -6.9755 -6.9655 -6.8138 -6.8031 -4.9929 -4.9672 1.2013 1.2334 3.1500 3.1670 4.0194 4.0315 4.1615 4.1616 5.0922 5.0950 8.2005 8.2253 9.0894 9.1061 10.0176 10.0303 k = 0.0000 0.0000 0.5996 ( 2912 PWs) bands (ev): -22.1473 -22.1473 -8.8635 -8.8591 -6.9742 -6.9651 -6.8159 -6.8055 -5.0030 -4.9788 1.2003 1.2303 3.1869 3.2030 4.0296 4.0415 4.1614 4.1615 5.0704 5.0730 8.2069 8.2287 9.1021 9.1204 10.0673 10.0874 k = 0.0000 0.0000 0.6158 ( 2912 PWs) bands (ev): -22.1469 -22.1468 -8.8647 -8.8606 -6.9726 -6.9645 -6.8179 -6.8078 -5.0131 -4.9905 1.1996 1.2272 3.2247 3.2398 4.0383 4.0500 4.1615 4.1616 5.0505 5.0529 8.2077 8.2266 9.1143 9.1337 10.1175 10.1462 k = 0.0000 0.0000 0.6320 ( 2912 PWs) bands (ev): -22.1465 -22.1465 -8.8657 -8.8620 -6.9709 -6.9637 -6.8195 -6.8099 -5.0227 -5.0019 1.1989 1.2242 3.2627 3.2767 4.0454 4.0567 4.1617 4.1618 5.0325 5.0346 8.2043 8.2207 9.1254 9.1455 10.1664 10.2048 k = 0.0000 0.0000 0.6482 ( 2914 PWs) bands (ev): -22.1461 -22.1461 -8.8665 -8.8632 -6.9691 -6.9629 -6.8209 -6.8119 -5.0319 -5.0130 1.1985 1.2212 3.3000 3.3130 4.0510 4.0618 4.1619 4.1621 5.0164 5.0183 8.1982 8.2121 9.1352 9.1552 10.2118 10.2613 k = 0.0000 0.0000 0.6644 ( 2912 PWs) bands (ev): -22.1458 -22.1458 -8.8673 -8.8643 -6.9674 -6.9620 -6.8220 -6.8137 -5.0403 -5.0234 1.1983 1.2183 3.3360 3.3477 4.0552 4.0653 4.1622 4.1624 5.0022 5.0039 8.1904 8.2022 9.1432 9.1626 10.2516 10.3133 k = 0.0000 0.0000 0.6806 ( 2922 PWs) bands (ev): -22.1455 -22.1455 -8.8678 -8.8653 -6.9656 -6.9612 -6.8228 -6.8154 -5.0478 -5.0331 1.1982 1.2156 3.3698 3.3802 4.0581 4.0673 4.1625 4.1626 4.9899 4.9914 8.1820 8.1917 9.1494 9.1675 10.2841 10.3573 k = 0.0000 0.0000 0.6968 ( 2926 PWs) bands (ev): -22.1453 -22.1453 -8.8683 -8.8661 -6.9640 -6.9604 -6.8233 -6.8169 -5.0542 -5.0418 1.1984 1.2130 3.4005 3.4095 4.0599 4.0680 4.1627 4.1629 4.9795 4.9808 8.1737 8.1817 9.1540 9.1702 10.3085 10.3880 k = 0.0000 0.0000 0.7130 ( 2926 PWs) bands (ev): -22.1451 -22.1451 -8.8686 -8.8668 -6.9626 -6.9598 -6.8236 -6.8183 -5.0594 -5.0493 1.1989 1.2106 3.4274 3.4349 4.0609 4.0678 4.1629 4.1630 4.9711 4.9721 8.1663 8.1725 9.1573 9.1710 10.3251 10.3995 k = 0.0000 0.0000 0.7292 ( 2926 PWs) bands (ev): -22.1450 -22.1450 -8.8688 -8.8675 -6.9614 -6.9593 -6.8236 -6.8196 -5.0633 -5.0557 1.1996 1.2084 3.4497 3.4554 4.0614 4.0668 4.1631 4.1631 4.9646 4.9653 8.1602 8.1648 9.1596 9.1704 10.3361 10.3945 k = 0.0000 0.0000 0.7454 ( 2930 PWs) bands (ev): -22.1448 -22.1448 -8.8688 -8.8680 -6.9604 -6.9590 -6.8234 -6.8207 -5.0658 -5.0607 1.2005 1.2063 3.4665 3.4704 4.0618 4.0655 4.1631 4.1632 4.9600 4.9605 8.1558 8.1589 9.1615 9.1689 10.3440 10.3826 k = 0.0000 0.0000 0.7616 ( 2934 PWs) bands (ev): -22.1448 -22.1448 -8.8688 -8.8683 -6.9596 -6.9590 -6.8230 -6.8216 -5.0668 -5.0642 1.2016 1.2045 3.4772 3.4792 4.0623 4.0642 4.1632 4.1632 4.9572 4.9575 8.1534 8.1549 9.1633 9.1671 10.3514 10.3704 k = 0.0000 0.0000 0.7778 ( 2934 PWs) bands (ev): -22.1448 -22.1448 -8.8686 -8.8686 -6.9592 -6.9592 -6.8224 -6.8224 -5.0662 -5.0662 1.2029 1.2029 3.4815 3.4815 4.0631 4.0631 4.1632 4.1632 4.9564 4.9564 8.1531 8.1531 9.1651 9.1651 10.3599 10.3599 k = 0.0000 0.0000 0.7778 ( 2934 PWs) bands (ev): -22.1448 -22.1448 -8.8686 -8.8686 -6.9592 -6.9592 -6.8224 -6.8224 -5.0662 -5.0662 1.2029 1.2029 3.4815 3.4815 4.0631 4.0631 4.1632 4.1632 4.9564 4.9564 8.1531 8.1531 9.1651 9.1651 10.3599 10.3599 k =-0.0104 0.0123 0.7778 ( 2934 PWs) bands (ev): -22.1448 -22.1448 -8.8687 -8.8686 -6.9594 -6.9591 -6.8234 -6.8219 -5.0666 -5.0641 1.2007 1.2033 3.4817 3.4818 4.0600 4.0603 4.1633 4.1646 4.9590 4.9592 8.1531 8.1537 9.1671 9.1708 10.3601 10.3611 k =-0.0207 0.0247 0.7778 ( 2932 PWs) bands (ev): -22.1448 -22.1448 -8.8687 -8.8686 -6.9598 -6.9592 -6.8250 -6.8218 -5.0652 -5.0601 1.1967 1.2019 3.4821 3.4823 4.0514 4.0516 4.1648 4.1671 4.9671 4.9674 8.1538 8.1550 9.1766 9.1838 10.3619 10.3639 k =-0.0311 0.0370 0.7778 ( 2932 PWs) bands (ev): -22.1449 -22.1449 -8.8688 -8.8686 -6.9603 -6.9594 -6.8269 -6.8223 -5.0621 -5.0544 1.1908 1.1987 3.4829 3.4833 4.0371 4.0372 4.1676 4.1705 4.9809 4.9814 8.1551 8.1569 9.1928 9.2035 10.3654 10.3683 k =-0.0414 0.0494 0.7778 ( 2930 PWs) bands (ev): -22.1449 -22.1449 -8.8688 -8.8686 -6.9609 -6.9597 -6.8293 -6.8232 -5.0572 -5.0471 1.1833 1.1939 3.4841 3.4846 4.0171 4.0177 4.1716 4.1748 5.0009 5.0016 8.1570 8.1594 9.2147 9.2287 10.3710 10.3743 k =-0.0518 0.0617 0.7778 ( 2922 PWs) bands (ev): -22.1450 -22.1450 -8.8689 -8.8686 -6.9616 -6.9602 -6.8320 -6.8245 -5.0508 -5.0382 1.1742 1.1874 3.4857 3.4863 3.9916 3.9929 4.1767 4.1800 5.0274 5.0284 8.1594 8.1624 9.2408 9.2579 10.3788 10.3813 k =-0.0621 0.0740 0.7778 ( 2918 PWs) bands (ev): -22.1452 -22.1452 -8.8690 -8.8687 -6.9624 -6.9609 -6.8350 -6.8263 -5.0430 -5.0279 1.1635 1.1796 3.4876 3.4884 3.9610 3.9630 4.1828 4.1859 5.0607 5.0620 8.1623 8.1660 9.2694 9.2892 10.3856 10.3885 k =-0.0725 0.0864 0.7778 ( 2910 PWs) bands (ev): -22.1453 -22.1453 -8.8691 -8.8687 -6.9632 -6.9617 -6.8383 -6.8284 -5.0338 -5.0163 1.1516 1.1704 3.4899 3.4909 3.9258 3.9284 4.1899 4.1927 5.1012 5.1028 8.1655 8.1699 9.2983 9.3206 10.3734 10.3968 k =-0.0829 0.0987 0.7778 ( 2918 PWs) bands (ev): -22.1455 -22.1455 -8.8691 -8.8687 -6.9640 -6.9625 -6.8417 -6.8307 -5.0236 -5.0037 1.1384 1.1600 3.4926 3.4938 3.8867 3.8897 4.1980 4.2005 5.1487 5.1508 8.1690 8.1741 9.3258 9.3501 10.3337 10.3853 k =-0.0932 0.1111 0.7778 ( 2922 PWs) bands (ev): -22.1456 -22.1456 -8.8692 -8.8687 -6.9649 -6.9635 -6.8452 -6.8334 -5.0124 -4.9902 1.1242 1.1487 3.4958 3.4972 3.8443 3.8474 4.2071 4.2093 5.2034 5.2058 8.1726 8.1784 9.3500 9.3759 10.2772 10.3369 k =-0.1036 0.1234 0.7778 ( 2918 PWs) bands (ev): -22.1458 -22.1458 -8.8692 -8.8687 -6.9657 -6.9645 -6.8488 -6.8362 -5.0005 -4.9761 1.1091 1.1365 3.4993 3.5010 3.7996 3.8025 4.2171 4.2191 5.2651 5.2678 8.1761 8.1827 9.3694 9.3965 10.2108 10.2706 k =-0.1139 0.1358 0.7778 ( 2910 PWs) bands (ev): -22.1461 -22.1461 -8.8691 -8.8686 -6.9664 -6.9656 -6.8523 -6.8391 -4.9880 -4.9614 1.0933 1.1236 3.5032 3.5054 3.7535 3.7559 4.2281 4.2299 5.3334 5.3365 8.1794 8.1867 9.3831 9.4111 10.1369 10.1948 k =-0.1243 0.1481 0.7778 ( 2904 PWs) bands (ev): -22.1463 -22.1463 -8.8691 -8.8685 -6.9670 -6.9666 -6.8558 -6.8421 -4.9753 -4.9466 1.0768 1.1102 3.5072 3.5101 3.7071 3.7085 4.2401 4.2416 5.4081 5.4116 8.1821 8.1902 9.3906 9.4192 10.0567 10.1120 k =-0.1346 0.1604 0.7778 ( 2906 PWs) bands (ev): -22.1466 -22.1466 -8.8689 -8.8683 -6.9676 -6.9675 -6.8591 -6.8452 -4.9624 -4.9317 1.0600 1.0962 3.5112 3.5152 3.6613 3.6615 4.2530 4.2543 5.4888 5.4928 8.1839 8.1929 9.3919 9.4209 9.9714 10.0237 k =-0.1450 0.1728 0.7778 ( 2906 PWs) bands (ev): -22.1468 -22.1468 -8.8687 -8.8681 -6.9686 -6.9677 -6.8622 -6.8482 -4.9498 -4.9171 1.0428 1.0820 3.5139 3.5200 3.6158 3.6186 4.2668 4.2679 5.5753 5.5797 8.1845 8.1943 9.3873 9.4166 9.8820 9.9311 k =-0.1554 0.1851 0.7778 ( 2900 PWs) bands (ev): -22.1471 -22.1471 -8.8685 -8.8678 -6.9693 -6.9677 -6.8652 -6.8512 -4.9374 -4.9029 1.0254 1.0675 3.5120 3.5220 3.5754 3.5829 4.2814 4.2825 5.6673 5.6721 8.1834 8.1941 9.3772 9.4069 9.7899 9.8357 k =-0.1657 0.1975 0.7778 ( 2904 PWs) bands (ev): -22.1474 -22.1474 -8.8681 -8.8675 -6.9700 -6.9674 -6.8679 -6.8542 -4.9256 -4.8893 1.0079 1.0528 3.4968 3.5084 3.5536 3.5635 4.2969 4.2978 5.7643 5.7696 8.1799 8.1915 9.3621 9.3924 9.6964 9.7388 k =-0.1761 0.2098 0.7778 ( 2904 PWs) bands (ev): -22.1477 -22.1477 -8.8677 -8.8670 -6.9703 -6.9667 -6.8703 -6.8570 -4.9146 -4.8767 0.9904 1.0380 3.4683 3.4757 3.5547 3.5613 4.3130 4.3139 5.8660 5.8719 8.1734 8.1859 9.3424 9.3737 9.6033 9.6421 k =-0.1761 0.2098 0.7778 ( 2904 PWs) bands (ev): -22.1477 -22.1477 -8.8677 -8.8670 -6.9703 -6.9667 -6.8703 -6.8570 -4.9146 -4.8767 0.9904 1.0380 3.4683 3.4757 3.5547 3.5613 4.3130 4.3139 5.8660 5.8719 8.1734 8.1859 9.3424 9.3737 9.6033 9.6421 k =-0.1834 0.2186 0.7663 ( 2904 PWs) bands (ev): -22.1480 -22.1480 -8.8673 -8.8667 -6.9710 -6.9662 -6.8715 -6.8587 -4.9070 -4.8679 0.9781 1.0276 3.4419 3.4477 3.5613 3.5670 4.3246 4.3255 5.9415 5.9477 8.1670 8.1801 9.3268 9.3589 9.5411 9.5765 k =-0.1908 0.2274 0.7549 ( 2906 PWs) bands (ev): -22.1482 -22.1482 -8.8669 -8.8662 -6.9726 -6.9660 -6.8717 -6.8597 -4.8993 -4.8591 0.9661 1.0174 3.4115 3.4169 3.5703 3.5759 4.3359 4.3370 6.0198 6.0264 8.1592 8.1730 9.3094 9.3406 9.4894 9.5192 k =-0.1982 0.2361 0.7434 ( 2902 PWs) bands (ev): -22.1485 -22.1485 -8.8666 -8.8657 -6.9750 -6.9664 -6.8708 -6.8599 -4.8915 -4.8502 0.9543 1.0076 3.3801 3.3853 3.5796 3.5851 4.3468 4.3481 6.1007 6.1078 8.1499 8.1645 9.2863 9.3133 9.4544 9.4758 k =-0.2055 0.2449 0.7320 ( 2912 PWs) bands (ev): -22.1487 -22.1487 -8.8662 -8.8652 -6.9781 -6.9672 -6.8690 -6.8592 -4.8837 -4.8414 0.9430 0.9980 3.3489 3.3540 3.5885 3.5939 4.3574 4.3589 6.1841 6.1917 8.1390 8.1543 9.2533 9.2758 9.4351 9.4544 k =-0.2129 0.2537 0.7205 ( 2913 PWs) bands (ev): -22.1490 -22.1490 -8.8658 -8.8647 -6.9818 -6.9686 -6.8664 -6.8578 -4.8760 -4.8327 0.9321 0.9888 3.3183 3.3233 3.5967 3.6020 4.3675 4.3693 6.2698 6.2779 8.1262 8.1423 9.2111 9.2326 9.4274 9.4543 k =-0.2202 0.2624 0.7091 ( 2912 PWs) bands (ev): -22.1493 -22.1493 -8.8654 -8.8642 -6.9859 -6.9705 -6.8631 -6.8556 -4.8685 -4.8242 0.9216 0.9799 3.2887 3.2936 3.6041 3.6092 4.3772 4.3791 6.3575 6.3662 8.1116 8.1285 9.1653 9.1873 9.4313 9.4670 k =-0.2276 0.2712 0.6976 ( 2914 PWs) bands (ev): -22.1496 -22.1496 -8.8650 -8.8638 -6.9904 -6.9728 -6.8593 -6.8528 -4.8611 -4.8159 0.9115 0.9714 3.2601 3.2649 3.6107 3.6155 4.3863 4.3885 6.4470 6.4562 8.0954 8.1131 9.1197 9.1422 9.4445 9.4880 k =-0.2350 0.2800 0.6862 ( 2910 PWs) bands (ev): -22.1499 -22.1499 -8.8646 -8.8633 -6.9950 -6.9755 -6.8551 -6.8494 -4.8539 -4.8079 0.9020 0.9633 3.2329 3.2375 3.6166 3.6211 4.3950 4.3972 6.5378 6.5478 8.0778 8.0962 9.0760 9.0985 9.4651 9.5155 k =-0.2423 0.2888 0.6747 ( 2912 PWs) bands (ev): -22.1501 -22.1501 -8.8642 -8.8628 -6.9997 -6.9784 -6.8508 -6.8455 -4.8471 -4.8002 0.8930 0.9557 3.2070 3.2114 3.6218 3.6260 4.4030 4.4054 6.6297 6.6404 8.0594 8.0783 9.0345 9.0563 9.4917 9.5485 k =-0.2497 0.2975 0.6633 ( 2912 PWs) bands (ev): -22.1504 -22.1504 -8.8639 -8.8624 -7.0044 -6.9814 -6.8464 -6.8413 -4.8406 -4.7930 0.8846 0.9484 3.1826 3.1869 3.6264 3.6303 4.4105 4.4129 6.7221 6.7336 8.0408 8.0602 8.9945 9.0153 9.5232 9.5861 k =-0.2571 0.3063 0.6518 ( 2916 PWs) bands (ev): -22.1507 -22.1507 -8.8636 -8.8620 -7.0089 -6.9845 -6.8420 -6.8370 -4.8344 -4.7862 0.8768 0.9417 3.1599 3.1639 3.6305 3.6340 4.4173 4.4198 6.8145 6.8268 8.0228 8.0425 8.9553 8.9745 9.5585 9.6274 k =-0.2644 0.3151 0.6404 ( 2912 PWs) bands (ev): -22.1509 -22.1509 -8.8632 -8.8616 -7.0132 -6.9875 -6.8377 -6.8326 -4.8287 -4.7799 0.8696 0.9354 3.1388 3.1426 3.6340 3.6372 4.4235 4.4260 6.9060 6.9194 8.0066 8.0265 8.9157 8.9328 9.5963 9.6711 k =-0.2718 0.3238 0.6289 ( 2917 PWs) bands (ev): -22.1511 -22.1511 -8.8630 -8.8613 -7.0172 -6.9904 -6.8336 -6.8282 -4.8234 -4.7741 0.8630 0.9296 3.1195 3.1230 3.6371 3.6399 4.4291 4.4315 6.9957 7.0102 7.9934 8.0132 8.8741 8.8887 9.6349 9.7149 k =-0.2791 0.3326 0.6175 ( 2918 PWs) bands (ev): -22.1513 -22.1513 -8.8627 -8.8610 -7.0210 -6.9932 -6.8297 -6.8241 -4.8187 -4.7688 0.8571 0.9244 3.1021 3.1053 3.6398 3.6423 4.4341 4.4365 7.0822 7.0980 7.9849 8.0043 8.8291 8.8408 9.6712 9.7535 k =-0.2865 0.3414 0.6060 ( 2912 PWs) bands (ev): -22.1515 -22.1515 -8.8625 -8.8608 -7.0244 -6.9957 -6.8261 -6.8202 -4.8144 -4.7641 0.8518 0.9197 3.0866 3.0895 3.6421 3.6442 4.4384 4.4407 7.1639 7.1810 7.9828 8.0017 8.7794 8.7880 9.6998 9.7745 k =-0.2939 0.3502 0.5946 ( 2917 PWs) bands (ev): -22.1517 -22.1517 -8.8623 -8.8605 -7.0274 -6.9980 -6.8229 -6.8167 -4.8107 -4.7600 0.8472 0.9156 3.0730 3.0757 3.6441 3.6459 4.4422 4.4444 7.2385 7.2571 7.9893 8.0073 8.7241 8.7296 9.7140 9.7667 k =-0.3012 0.3589 0.5831 ( 2923 PWs) bands (ev): -22.1519 -22.1519 -8.8621 -8.8603 -7.0300 -6.9999 -6.8201 -6.8136 -4.8075 -4.7566 0.8433 0.9121 3.0614 3.0639 3.6457 3.6473 4.4453 4.4474 7.3037 7.3239 8.0066 8.0234 8.6630 8.6655 9.7121 9.7437 k =-0.3086 0.3677 0.5717 ( 2925 PWs) bands (ev): -22.1520 -22.1520 -8.8620 -8.8602 -7.0321 -7.0016 -6.8177 -6.8110 -4.8048 -4.7537 0.8401 0.9092 3.0519 3.0542 3.6470 3.6484 4.4479 4.4499 7.3573 7.3790 8.0364 8.0517 8.5958 8.5967 9.7013 9.7203 k =-0.3160 0.3765 0.5602 ( 2922 PWs) bands (ev): -22.1521 -22.1521 -8.8618 -8.8601 -7.0338 -7.0029 -6.8158 -6.8090 -4.8028 -4.7514 0.8376 0.9070 3.0445 3.0466 3.6481 3.6492 4.4498 4.4518 7.3982 7.4211 8.0790 8.0926 8.5229 8.5257 9.6889 9.7017 k =-0.3233 0.3853 0.5488 ( 2920 PWs) bands (ev): -22.1521 -22.1521 -8.8618 -8.8600 -7.0350 -7.0038 -6.8144 -6.8075 -4.8013 -4.7498 0.8358 0.9053 3.0392 3.0412 3.6488 3.6498 4.4512 4.4531 7.4262 7.4500 8.1325 8.1444 8.4482 8.4531 9.6785 9.6890 k =-0.3307 0.3940 0.5373 ( 2918 PWs) bands (ev): -22.1522 -22.1522 -8.8617 -8.8599 -7.0358 -7.0044 -6.8136 -6.8065 -4.8004 -4.7489 0.8347 0.9044 3.0360 3.0379 3.6493 3.6501 4.4521 4.4539 7.4424 7.4666 8.1910 8.2014 8.3776 8.3840 9.6718 9.6817 k =-0.3380 0.4028 0.5258 ( 2920 PWs) bands (ev): -22.1522 -22.1522 -8.8617 -8.8599 -7.0360 -7.0046 -6.8133 -6.8062 -4.8001 -4.7485 0.8344 0.9040 3.0350 3.0368 3.6494 3.6502 4.4524 4.4542 7.4476 7.4721 8.2275 8.2370 8.3371 8.3445 9.6695 9.6794 k =-0.3380 0.4028 0.5258 ( 2920 PWs) bands (ev): -22.1522 -22.1522 -8.8617 -8.8599 -7.0360 -7.0046 -6.8133 -6.8062 -4.8001 -4.7485 0.8344 0.9040 3.0350 3.0368 3.6494 3.6502 4.4524 4.4542 7.4476 7.4721 8.2275 8.2370 8.3371 8.3445 9.6695 9.6794 k =-0.3307 0.3940 0.5144 ( 2920 PWs) bands (ev): -22.1521 -22.1521 -8.8632 -8.8612 -7.0436 -7.0123 -6.8091 -6.8025 -4.7872 -4.7352 0.8485 0.9196 2.9888 2.9917 3.6300 3.6308 4.4264 4.4282 7.4142 7.4389 8.1683 8.1783 8.4127 8.4222 9.7062 9.7340 k =-0.3233 0.3853 0.5030 ( 2920 PWs) bands (ev): -22.1519 -22.1519 -8.8645 -8.8623 -7.0506 -7.0193 -6.8048 -6.7986 -4.7753 -4.7229 0.8629 0.9353 2.9458 2.9498 3.6123 3.6130 4.3998 4.4016 7.3685 7.3929 8.1067 8.1170 8.5037 8.5161 9.7401 9.7833 k =-0.3160 0.3765 0.4916 ( 2924 PWs) bands (ev): -22.1518 -22.1518 -8.8656 -8.8632 -7.0568 -7.0257 -6.8005 -6.7947 -4.7644 -4.7119 0.8777 0.9511 2.9063 2.9112 3.5963 3.5970 4.3727 4.3745 7.3147 7.3385 8.0436 8.0541 8.6048 8.6206 9.7735 9.8298 k =-0.3086 0.3678 0.4801 ( 2916 PWs) bands (ev): -22.1518 -22.1518 -8.8666 -8.8640 -7.0623 -7.0313 -6.7962 -6.7908 -4.7547 -4.7021 0.8928 0.9668 2.8705 2.8763 3.5823 3.5830 4.3452 4.3471 7.2558 7.2790 7.9793 7.9900 8.7120 8.7318 9.8081 9.8759 k =-0.3013 0.3590 0.4687 ( 2915 PWs) bands (ev): -22.1517 -22.1517 -8.8673 -8.8645 -7.0670 -7.0361 -6.7918 -6.7868 -4.7463 -4.6938 0.9080 0.9825 2.8386 2.8451 3.5703 3.5709 4.3174 4.3193 7.1941 7.2166 7.9143 7.9250 8.8220 8.8462 9.8458 9.9240 k =-0.2939 0.3503 0.4573 ( 2911 PWs) bands (ev): -22.1517 -22.1517 -8.8678 -8.8647 -7.0709 -7.0401 -6.7875 -6.7828 -4.7392 -4.6869 0.9234 0.9979 2.8107 2.8179 3.5604 3.5610 4.2893 4.2913 7.1309 7.1526 7.8487 7.8594 8.9321 8.9610 9.8882 9.9762 k =-0.2866 0.3415 0.4458 ( 2913 PWs) bands (ev): -22.1518 -22.1518 -8.8680 -8.8648 -7.0739 -7.0433 -6.7832 -6.7789 -4.7335 -4.6815 0.9387 1.0131 2.7871 2.7948 3.5528 3.5534 4.2612 4.2631 7.0673 7.0882 7.7829 7.7936 9.0395 9.0731 9.9370 10.0344 k =-0.2792 0.3327 0.4344 ( 2917 PWs) bands (ev): -22.1518 -22.1518 -8.8680 -8.8645 -7.0761 -7.0456 -6.7790 -6.7750 -4.7292 -4.6777 0.9539 1.0278 2.7678 2.7758 3.5474 3.5480 4.2330 4.2350 7.0039 7.0241 7.7170 7.7277 9.1416 9.1795 9.9938 10.1004 k =-0.2719 0.3240 0.4230 ( 2909 PWs) bands (ev): -22.1519 -22.1519 -8.8677 -8.8640 -7.0774 -7.0471 -6.7749 -6.7712 -4.7264 -4.6754 0.9691 1.0421 2.7529 2.7612 3.5444 3.5449 4.2049 4.2069 6.9414 6.9609 7.6514 7.6620 9.2360 9.2772 10.0597 10.1749 k =-0.2646 0.3152 0.4115 ( 2917 PWs) bands (ev): -22.1521 -22.1521 -8.8670 -8.8631 -7.0778 -7.0476 -6.7709 -6.7674 -4.7251 -4.6749 0.9840 1.0559 2.7426 2.7508 3.5438 3.5443 4.1770 4.1790 6.8801 6.8989 7.5862 7.5967 9.3206 9.3634 10.1325 10.2253 k =-0.2572 0.3065 0.4001 ( 2917 PWs) bands (ev): -22.1522 -22.1522 -8.8661 -8.8620 -7.0772 -7.0473 -6.7669 -6.7638 -4.7254 -4.6759 0.9986 1.0691 2.7367 2.7449 3.5456 3.5461 4.1493 4.1515 6.8204 6.8384 7.5215 7.5320 9.3939 9.4365 10.1761 10.1940 k =-0.2499 0.2977 0.3887 ( 2917 PWs) bands (ev): -22.1524 -22.1524 -8.8649 -8.8606 -7.0758 -7.0461 -6.7631 -6.7602 -4.7273 -4.6786 1.0128 1.0816 2.7354 2.7432 3.5499 3.5504 4.1222 4.1244 6.7626 6.7798 7.4577 7.4681 9.4550 9.4957 10.1066 10.1799 k =-0.2425 0.2890 0.3772 ( 2915 PWs) bands (ev): -22.1527 -22.1527 -8.8634 -8.8588 -7.0734 -7.0440 -6.7594 -6.7568 -4.7308 -4.6830 1.0267 1.0935 2.7385 2.7459 3.5566 3.5571 4.0956 4.0979 6.7067 6.7232 7.3948 7.4051 9.5032 9.5407 10.0257 10.1069 k =-0.2352 0.2802 0.3658 ( 2915 PWs) bands (ev): -22.1530 -22.1530 -8.8616 -8.8568 -7.0702 -7.0410 -6.7558 -6.7535 -4.7358 -4.6891 1.0402 1.1047 2.7460 2.7527 3.5659 3.5664 4.0697 4.0721 6.6531 6.6689 7.3329 7.3431 9.5368 9.5705 9.9389 10.0186 k =-0.2278 0.2715 0.3544 ( 2923 PWs) bands (ev): -22.1533 -22.1533 -8.8594 -8.8545 -7.0660 -7.0371 -6.7524 -6.7503 -4.7424 -4.6967 1.0532 1.1153 2.7576 2.7636 3.5776 3.5781 4.0447 4.0472 6.6018 6.6169 7.2723 7.2824 9.5508 9.5813 9.8539 9.9297 k =-0.2205 0.2627 0.3429 ( 2923 PWs) bands (ev): -22.1536 -22.1536 -8.8570 -8.8519 -7.0609 -7.0323 -6.7491 -6.7473 -4.7505 -4.7060 1.0658 1.1252 2.7731 2.7783 3.5918 3.5923 4.0208 4.0234 6.5531 6.5674 7.2130 7.2230 9.5343 9.5645 9.7846 9.8533 k =-0.2131 0.2539 0.3315 ( 2931 PWs) bands (ev): -22.1540 -22.1540 -8.8543 -8.8491 -7.0549 -7.0266 -6.7460 -6.7445 -4.7601 -4.7168 1.0780 1.1346 2.7923 2.7966 3.6083 3.6089 3.9982 4.0008 6.5069 6.5205 7.1551 7.1650 9.4765 9.5105 9.7435 9.8016 k =-0.2058 0.2452 0.3201 ( 2923 PWs) bands (ev): -22.1544 -22.1544 -8.8513 -8.8459 -7.0481 -7.0201 -6.7430 -6.7418 -4.7712 -4.7291 1.0897 1.1434 2.8148 2.8182 3.6273 3.6278 3.9770 3.9798 6.4635 6.4764 7.0988 7.1086 9.3864 9.4239 9.7231 9.7719 k =-0.1984 0.2364 0.3086 ( 2927 PWs) bands (ev): -22.1548 -22.1548 -8.8481 -8.8426 -7.0404 -7.0128 -6.7402 -6.7392 -4.7837 -4.7429 1.1010 1.1518 2.8402 2.8427 3.6486 3.6491 3.9575 3.9605 6.4229 6.4350 7.0441 7.0538 9.2804 9.3188 9.7083 9.7510 k =-0.1911 0.2277 0.2972 ( 2927 PWs) bands (ev): -22.1553 -22.1553 -8.8447 -8.8390 -7.0318 -7.0047 -6.7375 -6.7368 -4.7976 -4.7580 1.1120 1.1597 2.8681 2.8697 3.6721 3.6726 3.9401 3.9432 6.3851 6.3965 6.9911 7.0008 9.1675 9.2052 9.6906 9.7296 k =-0.1837 0.2189 0.2858 ( 2919 PWs) bands (ev): -22.1557 -22.1557 -8.8410 -8.8353 -7.0224 -6.9958 -6.7350 -6.7346 -4.8127 -4.7744 1.1225 1.1672 2.8979 2.8988 3.6978 3.6983 3.9250 3.9283 6.3503 6.3610 6.9399 6.9496 9.0519 9.0882 9.6665 9.7030 k =-0.1764 0.2102 0.2744 ( 2925 PWs) bands (ev): -22.1562 -22.1562 -8.8371 -8.8314 -7.0123 -6.9861 -6.7327 -6.7325 -4.8290 -4.7920 1.1328 1.1745 2.9292 2.9293 3.7255 3.7260 3.9126 3.9161 6.3185 6.3284 6.8907 6.9002 8.9358 8.9704 9.6343 9.6692 k =-0.1690 0.2014 0.2629 ( 2921 PWs) bands (ev): -22.1567 -22.1567 -8.8331 -8.8274 -7.0013 -6.9758 -6.7305 -6.7305 -4.8463 -4.8107 1.1427 1.1815 2.9606 2.9612 3.7551 3.7556 3.9034 3.9071 6.2898 6.2990 6.8434 6.8528 8.8206 8.8534 9.5934 9.6270 k =-0.1617 0.1926 0.2515 ( 2927 PWs) bands (ev): -22.1573 -22.1573 -8.8290 -8.8232 -6.9897 -6.9648 -6.7288 -6.7284 -4.8647 -4.8305 1.1523 1.1882 2.9922 2.9932 3.7865 3.7869 3.8977 3.9016 6.2642 6.2726 6.7981 6.8075 8.7071 8.7381 9.5438 9.5762 k =-0.1543 0.1839 0.2401 ( 2921 PWs) bands (ev): -22.1578 -22.1578 -8.8247 -8.8190 -6.9774 -6.9532 -6.7271 -6.7265 -4.8840 -4.8511 1.1616 1.1948 3.0232 3.0246 3.8195 3.8196 3.8962 3.9001 6.2418 6.2494 6.7549 6.7642 8.5960 8.6252 9.4856 9.5169 k =-0.1470 0.1751 0.2286 ( 2925 PWs) bands (ev): -22.1583 -22.1583 -8.8204 -8.8147 -6.9645 -6.9410 -6.7256 -6.7247 -4.9040 -4.8725 1.1706 1.2011 3.0529 3.0547 3.8534 3.8539 3.8997 3.9032 6.2226 6.2294 6.7138 6.7231 8.4878 8.5152 9.4194 9.4497 k =-0.1396 0.1664 0.2172 ( 2929 PWs) bands (ev): -22.1589 -22.1589 -8.8161 -8.8104 -6.9511 -6.9284 -6.7242 -6.7230 -4.9247 -4.8945 1.1794 1.2073 3.0807 3.0826 3.8862 3.8891 3.9101 3.9117 6.2066 6.2126 6.6750 6.6841 8.3828 8.4086 9.3461 9.3752 k =-0.1323 0.1576 0.2058 ( 2929 PWs) bands (ev): -22.1594 -22.1594 -8.8117 -8.8061 -6.9371 -6.9153 -6.7230 -6.7215 -4.9458 -4.9171 1.1878 1.2134 3.1059 3.1079 3.9114 3.9197 3.9308 3.9343 6.1938 6.1991 6.6383 6.6475 8.2814 8.3056 9.2666 9.2944 k =-0.1249 0.1489 0.1943 ( 2929 PWs) bands (ev): -22.1600 -22.1600 -8.8073 -8.8019 -6.9228 -6.9020 -6.7219 -6.7200 -4.9673 -4.9399 1.1960 1.2193 3.1281 3.1300 3.9319 3.9401 3.9661 3.9693 6.1844 6.1889 6.6040 6.6131 8.1838 8.2065 9.1818 9.2083 k =-0.1176 0.1401 0.1829 ( 2931 PWs) bands (ev): -22.1605 -22.1605 -8.8030 -8.7978 -6.9082 -6.8884 -6.7208 -6.7186 -4.9890 -4.9630 1.2039 1.2250 3.1470 3.1488 3.9554 3.9635 4.0041 4.0069 6.1782 6.1820 6.5721 6.5810 8.0903 8.1116 9.0929 9.1180 k =-0.1102 0.1313 0.1715 ( 2931 PWs) bands (ev): -22.1610 -22.1610 -8.7988 -8.7937 -6.8934 -6.8747 -6.7199 -6.7174 -5.0107 -4.9861 1.2115 1.2306 3.1625 3.1641 3.9831 3.9913 4.0427 4.0453 6.1753 6.1783 6.5424 6.5512 8.0010 8.0209 9.0010 9.0247 k =-0.1029 0.1226 0.1600 ( 2933 PWs) bands (ev): -22.1616 -22.1615 -8.7947 -8.7898 -6.8785 -6.8611 -6.7191 -6.7161 -5.0323 -5.0091 1.2187 1.2359 3.1748 3.1762 4.0148 4.0230 4.0814 4.0840 6.1756 6.1779 6.5152 6.5239 7.9160 7.9347 8.9072 8.9294 k =-0.0955 0.1138 0.1486 ( 2937 PWs) bands (ev): -22.1620 -22.1620 -8.7907 -8.7861 -6.8636 -6.8475 -6.7183 -6.7150 -5.0535 -5.0318 1.2256 1.2410 3.1841 3.1854 4.0497 4.0579 4.1198 4.1224 6.1791 6.1807 6.4903 6.4989 7.8355 7.8529 8.8125 8.8332 k =-0.0882 0.1051 0.1372 ( 2937 PWs) bands (ev): -22.1625 -22.1625 -8.7869 -8.7825 -6.8490 -6.8343 -6.7176 -6.7138 -5.0743 -5.0540 1.2322 1.2458 3.1908 3.1920 4.0870 4.0951 4.1578 4.1604 6.1858 6.1867 6.4679 6.4763 7.7594 7.7757 8.7180 8.7373 k =-0.0808 0.0963 0.1257 ( 2937 PWs) bands (ev): -22.1630 -22.1630 -8.7833 -8.7792 -6.8346 -6.8215 -6.7169 -6.7127 -5.0943 -5.0754 1.2383 1.2504 3.1954 3.1964 4.1257 4.1336 4.1948 4.1975 6.1954 6.1957 6.4478 6.4560 7.6880 7.7031 8.6249 8.6428 k =-0.0735 0.0876 0.1143 ( 2945 PWs) bands (ev): -22.1634 -22.1634 -8.7799 -8.7760 -6.8207 -6.8092 -6.7162 -6.7116 -5.1134 -5.0961 1.2440 1.2546 3.1982 3.1991 4.1647 4.1724 4.2307 4.2334 6.2076 6.2078 6.4301 6.4380 7.6211 7.6351 8.5343 8.5507 k =-0.0661 0.0788 0.1029 ( 2941 PWs) bands (ev): -22.1638 -22.1638 -8.7767 -8.7732 -6.8075 -6.7978 -6.7155 -6.7104 -5.1313 -5.1156 1.2493 1.2586 3.1997 3.2004 4.2032 4.2105 4.2651 4.2678 6.2220 6.2228 6.4146 6.4223 7.5589 7.5718 8.4473 8.4622 k =-0.0588 0.0701 0.0915 ( 2939 PWs) bands (ev): -22.1641 -22.1641 -8.7738 -8.7706 -6.7952 -6.7872 -6.7147 -6.7092 -5.1480 -5.1338 1.2541 1.2621 3.2002 3.2008 4.2400 4.2468 4.2977 4.3002 6.2387 6.2398 6.4014 6.4088 7.5014 7.5132 8.3651 8.3785 k =-0.0514 0.0613 0.0800 ( 2935 PWs) bands (ev): -22.1644 -22.1644 -8.7711 -8.7683 -6.7839 -6.7777 -6.7139 -6.7080 -5.1632 -5.1506 1.2584 1.2653 3.2000 3.2006 4.2743 4.2804 4.3281 4.3305 6.2571 6.2583 6.3904 6.3974 7.4488 7.4595 8.2889 8.3007 k =-0.0441 0.0525 0.0686 ( 2937 PWs) bands (ev): -22.1647 -22.1647 -8.7688 -8.7663 -6.7739 -6.7694 -6.7129 -6.7068 -5.1766 -5.1658 1.2623 1.2680 3.1994 3.1999 4.3053 4.3105 4.3561 4.3581 6.2764 6.2775 6.3814 6.3882 7.4012 7.4108 8.2199 8.2302 k =-0.0367 0.0438 0.0572 ( 2937 PWs) bands (ev): -22.1650 -22.1650 -8.7667 -8.7647 -6.7653 -6.7624 -6.7116 -6.7057 -5.1882 -5.1791 1.2656 1.2703 3.1986 3.1990 4.3322 4.3366 4.3811 4.3827 6.2956 6.2965 6.3746 6.3811 7.3592 7.3676 8.1593 8.1679 k =-0.0294 0.0350 0.0457 ( 2933 PWs) bands (ev): -22.1652 -22.1652 -8.7650 -8.7633 -6.7583 -6.7567 -6.7102 -6.7047 -5.1977 -5.1904 1.2684 1.2721 3.1977 3.1980 4.3548 4.3582 4.4026 4.4038 6.3135 6.3138 6.3700 6.3761 7.3232 7.3302 8.1081 8.1151 k =-0.0220 0.0263 0.0343 ( 2937 PWs) bands (ev): -22.1653 -22.1653 -8.7636 -8.7623 -6.7530 -6.7523 -6.7086 -6.7039 -5.2051 -5.1996 1.2707 1.2734 3.1969 3.1971 4.3725 4.3750 4.4201 4.4209 6.3278 6.3283 6.3681 6.3737 7.2941 7.2996 8.0674 8.0727 k =-0.0147 0.0175 0.0229 ( 2937 PWs) bands (ev): -22.1654 -22.1654 -8.7625 -8.7617 -6.7494 -6.7492 -6.7070 -6.7036 -5.2102 -5.2065 1.2725 1.2743 3.1963 3.1964 4.3854 4.3870 4.4330 4.4335 6.3370 6.3379 6.3693 6.3737 7.2727 7.2764 8.0380 8.0415 k =-0.0073 0.0088 0.0114 ( 2937 PWs) bands (ev): -22.1655 -22.1655 -8.7618 -8.7614 -6.7473 -6.7473 -6.7055 -6.7037 -5.2129 -5.2110 1.2737 1.2746 3.1959 3.1960 4.3933 4.3941 4.4409 4.4412 6.3416 6.3421 6.3725 6.3749 7.2598 7.2617 8.0204 8.0222 k = 0.0000 0.0000 0.0000 ( 2951 PWs) bands (ev): -22.1655 -22.1655 -8.7614 -8.7614 -6.7467 -6.7467 -6.7044 -6.7044 -5.2132 -5.2132 1.2744 1.2744 3.1958 3.1958 4.3962 4.3962 4.4437 4.4437 6.3430 6.3430 6.3749 6.3749 7.2561 7.2561 8.0151 8.0151 k = 0.0000 0.0000 0.0000 ( 2951 PWs) bands (ev): -22.1655 -22.1655 -8.7614 -8.7614 -6.7467 -6.7467 -6.7044 -6.7044 -5.2132 -5.2132 1.2744 1.2744 3.1958 3.1958 4.3962 4.3962 4.4437 4.4437 6.3430 6.3430 6.3749 6.3749 7.2561 7.2561 8.0151 8.0151 k = 0.0125 0.0105-0.0000 ( 2939 PWs) bands (ev): -22.1655 -22.1655 -8.7615 -8.7615 -6.7468 -6.7468 -6.7049 -6.7049 -5.2123 -5.2123 1.2689 1.2689 3.2039 3.2039 4.3949 4.3949 4.4425 4.4425 6.3468 6.3468 6.3786 6.3786 7.2543 7.2543 8.0156 8.0156 k = 0.0250 0.0210-0.0000 ( 2947 PWs) bands (ev): -22.1655 -22.1655 -8.7619 -8.7619 -6.7470 -6.7470 -6.7066 -6.7066 -5.2099 -5.2099 1.2527 1.2527 3.2281 3.2281 4.3913 4.3913 4.4391 4.4391 6.3580 6.3580 6.3897 6.3897 7.2488 7.2488 8.0171 8.0171 k = 0.0375 0.0315-0.0000 ( 2939 PWs) bands (ev): -22.1654 -22.1654 -8.7625 -8.7625 -6.7474 -6.7474 -6.7093 -6.7093 -5.2058 -5.2058 1.2267 1.2267 3.2671 3.2671 4.3852 4.3852 4.4334 4.4334 6.3765 6.3765 6.4082 6.4082 7.2398 7.2398 8.0196 8.0196 k = 0.0500 0.0420-0.0000 ( 2947 PWs) bands (ev): -22.1653 -22.1653 -8.7634 -8.7634 -6.7480 -6.7480 -6.7131 -6.7131 -5.2002 -5.2002 1.1925 1.1925 3.3195 3.3195 4.3770 4.3770 4.4257 4.4257 6.4022 6.4022 6.4338 6.4338 7.2275 7.2275 8.0229 8.0229 k = 0.0625 0.0525-0.0000 ( 2943 PWs) bands (ev): -22.1652 -22.1652 -8.7645 -8.7645 -6.7487 -6.7487 -6.7178 -6.7178 -5.1932 -5.1932 1.1517 1.1517 3.3836 3.3836 4.3669 4.3669 4.4161 4.4161 6.4348 6.4348 6.4662 6.4662 7.2119 7.2119 8.0270 8.0270 k = 0.0750 0.0629-0.0000 ( 2935 PWs) bands (ev): -22.1650 -22.1650 -8.7658 -8.7658 -6.7495 -6.7495 -6.7234 -6.7234 -5.1850 -5.1850 1.1059 1.1059 3.4574 3.4574 4.3550 4.3550 4.4050 4.4050 6.4740 6.4740 6.5052 6.5052 7.1933 7.1933 8.0318 8.0318 k = 0.0875 0.0734-0.0000 ( 2931 PWs) bands (ev): -22.1648 -22.1648 -8.7673 -8.7673 -6.7505 -6.7505 -6.7298 -6.7298 -5.1757 -5.1757 1.0569 1.0569 3.5390 3.5390 4.3417 4.3417 4.3925 4.3925 6.5194 6.5194 6.5505 6.5505 7.1720 7.1720 8.0372 8.0372 k = 0.1000 0.0839-0.0000 ( 2924 PWs) bands (ev): -22.1646 -22.1646 -8.7690 -8.7690 -6.7517 -6.7517 -6.7369 -6.7369 -5.1655 -5.1655 1.0060 1.0060 3.6268 3.6268 4.3274 4.3274 4.3790 4.3790 6.5708 6.5708 6.6016 6.6016 7.1482 7.1482 8.0428 8.0428 k = 0.1125 0.0944-0.0000 ( 2932 PWs) bands (ev): -22.1644 -22.1644 -8.7710 -8.7710 -6.7530 -6.7530 -6.7445 -6.7445 -5.1547 -5.1547 0.9546 0.9546 3.7192 3.7192 4.3122 4.3122 4.3646 4.3646 6.6277 6.6277 6.6583 6.6583 7.1223 7.1223 8.0486 8.0486 k = 0.1250 0.1049-0.0000 ( 2932 PWs) bands (ev): -22.1641 -22.1641 -8.7731 -8.7731 -6.7543 -6.7543 -6.7525 -6.7525 -5.1433 -5.1433 0.9036 0.9036 3.8147 3.8147 4.2965 4.2965 4.3497 4.3497 6.6899 6.6899 6.7202 6.7202 7.0945 7.0945 8.0543 8.0543 k = 0.1375 0.1154-0.0000 ( 2932 PWs) bands (ev): -22.1638 -22.1638 -8.7753 -8.7753 -6.7609 -6.7609 -6.7558 -6.7558 -5.1317 -5.1317 0.8540 0.8540 3.9117 3.9117 4.2807 4.2807 4.3345 4.3345 6.7568 6.7568 6.7869 6.7869 7.0653 7.0653 8.0597 8.0597 k = 0.1500 0.1259-0.0000 ( 2928 PWs) bands (ev): -22.1635 -22.1635 -8.7777 -8.7777 -6.7696 -6.7696 -6.7575 -6.7575 -5.1200 -5.1200 0.8065 0.8065 4.0088 4.0088 4.2655 4.2655 4.3191 4.3191 6.8283 6.8283 6.8578 6.8578 7.0350 7.0350 8.0645 8.0645 k = 0.1625 0.1364-0.0000 ( 2932 PWs) bands (ev): -22.1632 -22.1632 -8.7802 -8.7802 -6.7784 -6.7784 -6.7592 -6.7592 -5.1084 -5.1084 0.7618 0.7618 4.1031 4.1031 4.2526 4.2526 4.3038 4.3038 6.9040 6.9040 6.9313 6.9313 7.0052 7.0052 8.0685 8.0685 k = 0.1750 0.1469-0.0000 ( 2924 PWs) bands (ev): -22.1629 -22.1629 -8.7828 -8.7828 -6.7872 -6.7872 -6.7610 -6.7610 -5.0971 -5.0971 0.7203 0.7203 4.1815 4.1815 4.2542 4.2542 4.2888 4.2888 6.9643 6.9643 6.9834 6.9834 7.0192 7.0192 8.0716 8.0716 k = 0.1875 0.1574-0.0000 ( 2920 PWs) bands (ev): -22.1626 -22.1626 -8.7855 -8.7855 -6.7960 -6.7960 -6.7628 -6.7628 -5.0864 -5.0864 0.6824 0.6824 4.1992 4.1992 4.2741 4.2741 4.3142 4.3142 6.9347 6.9347 7.0664 7.0664 7.0988 7.0988 8.0736 8.0736 k = 0.2000 0.1678-0.0000 ( 2916 PWs) bands (ev): -22.1622 -22.1622 -8.7882 -8.7882 -6.8047 -6.8047 -6.7647 -6.7647 -5.0763 -5.0763 0.6485 0.6485 4.1894 4.1894 4.2599 4.2599 4.3986 4.3986 6.9020 6.9020 7.1526 7.1526 7.1845 7.1845 8.0745 8.0745 k = 0.2125 0.1783-0.0000 ( 2896 PWs) bands (ev): -22.1618 -22.1618 -8.7910 -8.7910 -6.8131 -6.8131 -6.7667 -6.7667 -5.0669 -5.0669 0.6187 0.6187 4.1762 4.1762 4.2463 4.2463 4.4822 4.4822 6.8690 6.8690 7.2416 7.2416 7.2734 7.2734 8.0743 8.0743 k = 0.2250 0.1888-0.0000 ( 2912 PWs) bands (ev): -22.1615 -22.1615 -8.7939 -8.7939 -6.8214 -6.8214 -6.7687 -6.7687 -5.0585 -5.0585 0.5932 0.5932 4.1626 4.1626 4.2333 4.2333 4.5613 4.5613 6.8360 6.8360 7.3332 7.3332 7.3649 7.3649 8.0733 8.0733 k = 0.2375 0.1993-0.0000 ( 2916 PWs) bands (ev): -22.1611 -22.1611 -8.7967 -8.7967 -6.8293 -6.8293 -6.7707 -6.7707 -5.0510 -5.0510 0.5720 0.5720 4.1493 4.1493 4.2210 4.2210 4.6341 4.6341 6.8034 6.8034 7.4269 7.4269 7.4588 7.4588 8.0717 8.0717 k = 0.2500 0.2098-0.0000 ( 2920 PWs) bands (ev): -22.1607 -22.1607 -8.7995 -8.7995 -6.8368 -6.8368 -6.7728 -6.7728 -5.0446 -5.0446 0.5552 0.5552 4.1366 4.1366 4.2095 4.2095 4.6999 4.6999 6.7713 6.7713 7.5224 7.5224 7.5546 7.5546 8.0701 8.0701 k = 0.2625 0.2203-0.0000 ( 2920 PWs) bands (ev): -22.1603 -22.1603 -8.8023 -8.8023 -6.8440 -6.8440 -6.7748 -6.7748 -5.0393 -5.0393 0.5427 0.5427 4.1246 4.1246 4.1987 4.1987 4.7577 4.7577 6.7399 6.7399 7.6194 7.6194 7.6518 7.6518 8.0690 8.0690 k = 0.2750 0.2308-0.0000 ( 2924 PWs) bands (ev): -22.1600 -22.1600 -8.8050 -8.8050 -6.8508 -6.8508 -6.7768 -6.7768 -5.0350 -5.0350 0.5345 0.5345 4.1133 4.1133 4.1887 4.1887 4.8070 4.8070 6.7094 6.7094 7.7173 7.7173 7.7502 7.7502 8.0690 8.0690 k = 0.2875 0.2413-0.0000 ( 2924 PWs) bands (ev): -22.1596 -22.1596 -8.8077 -8.8077 -6.8571 -6.8571 -6.7788 -6.7788 -5.0318 -5.0318 0.5302 0.5302 4.1028 4.1028 4.1795 4.1795 4.8475 4.8475 6.6798 6.6798 7.8157 7.8157 7.8492 7.8492 8.0706 8.0706 k = 0.3000 0.2518-0.0000 ( 2916 PWs) bands (ev): -22.1592 -22.1592 -8.8103 -8.8103 -6.8630 -6.8630 -6.7808 -6.7808 -5.0297 -5.0297 0.5297 0.5297 4.0930 4.0930 4.1711 4.1711 4.8790 4.8790 6.6515 6.6515 7.9139 7.9139 7.9483 7.9483 8.0748 8.0748 k = 0.3125 0.2623-0.0000 ( 2916 PWs) bands (ev): -22.1589 -22.1589 -8.8128 -8.8128 -6.8685 -6.8685 -6.7827 -6.7827 -5.0285 -5.0285 0.5326 0.5326 4.0841 4.0841 4.1634 4.1634 4.9015 4.9015 6.6243 6.6243 8.0099 8.0099 8.0471 8.0471 8.0830 8.0830 k = 0.3250 0.2727-0.0000 ( 2912 PWs) bands (ev): -22.1585 -22.1585 -8.8152 -8.8152 -6.8735 -6.8735 -6.7845 -6.7845 -5.0282 -5.0282 0.5387 0.5387 4.0760 4.0760 4.1565 4.1565 4.9156 4.9156 6.5985 6.5985 8.0784 8.0784 8.1205 8.1205 8.1449 8.1449 k = 0.3375 0.2832-0.0000 ( 2912 PWs) bands (ev): -22.1582 -22.1582 -8.8174 -8.8174 -6.8780 -6.8780 -6.7863 -6.7863 -5.0287 -5.0287 0.5476 0.5476 4.0686 4.0686 4.1503 4.1503 4.9217 4.9217 6.5742 6.5742 8.0956 8.0956 8.2102 8.2102 8.2410 8.2410 k = 0.3500 0.2937-0.0000 ( 2912 PWs) bands (ev): -22.1579 -22.1579 -8.8196 -8.8196 -6.8821 -6.8821 -6.7880 -6.7880 -5.0298 -5.0298 0.5587 0.5587 4.0619 4.0619 4.1447 4.1447 4.9208 4.9208 6.5513 6.5513 8.1101 8.1101 8.3026 8.3026 8.3348 8.3348 k = 0.3625 0.3042-0.0000 ( 2920 PWs) bands (ev): -22.1576 -22.1576 -8.8216 -8.8216 -6.8858 -6.8858 -6.7896 -6.7896 -5.0315 -5.0315 0.5718 0.5718 4.0560 4.0560 4.1397 4.1397 4.9139 4.9139 6.5300 6.5300 8.1261 8.1261 8.3926 8.3926 8.4256 8.4256 k = 0.3750 0.3147-0.0000 ( 2924 PWs) bands (ev): -22.1573 -22.1573 -8.8235 -8.8235 -6.8891 -6.8891 -6.7911 -6.7911 -5.0337 -5.0337 0.5861 0.5861 4.0507 4.0507 4.1354 4.1354 4.9020 4.9020 6.5104 6.5104 8.1434 8.1434 8.4789 8.4789 8.5123 8.5123 k = 0.3875 0.3252-0.0000 ( 2924 PWs) bands (ev): -22.1571 -22.1571 -8.8252 -8.8252 -6.8920 -6.8920 -6.7925 -6.7925 -5.0361 -5.0361 0.6013 0.6013 4.0462 4.0462 4.1316 4.1316 4.8863 4.8863 6.4925 6.4925 8.1616 8.1616 8.5605 8.5605 8.5943 8.5943 k = 0.4000 0.3357-0.0000 ( 2928 PWs) bands (ev): -22.1568 -22.1568 -8.8267 -8.8267 -6.8945 -6.8945 -6.7937 -6.7937 -5.0387 -5.0387 0.6168 0.6168 4.0422 4.0422 4.1284 4.1284 4.8682 4.8682 6.4764 6.4764 8.1801 8.1801 8.6365 8.6365 8.6706 8.6706 k = 0.4125 0.3462-0.0000 ( 2920 PWs) bands (ev): -22.1566 -22.1566 -8.8281 -8.8281 -6.8967 -6.8967 -6.7949 -6.7949 -5.0413 -5.0413 0.6321 0.6321 4.0388 4.0388 4.1256 4.1256 4.8489 4.8489 6.4620 6.4620 8.1983 8.1983 8.7060 8.7060 8.7402 8.7402 k = 0.4250 0.3567-0.0000 ( 2920 PWs) bands (ev): -22.1565 -22.1565 -8.8293 -8.8293 -6.8985 -6.8985 -6.7958 -6.7958 -5.0438 -5.0438 0.6466 0.6466 4.0360 4.0360 4.1233 4.1233 4.8294 4.8294 6.4495 6.4495 8.2156 8.2156 8.7680 8.7680 8.8024 8.8024 k = 0.4375 0.3672-0.0000 ( 2920 PWs) bands (ev): -22.1563 -22.1563 -8.8303 -8.8303 -6.9000 -6.9000 -6.7967 -6.7967 -5.0462 -5.0462 0.6598 0.6598 4.0336 4.0336 4.1214 4.1214 4.8110 4.8110 6.4389 6.4389 8.2314 8.2314 8.8219 8.8219 8.8564 8.8564 k = 0.4500 0.3776-0.0000 ( 2936 PWs) bands (ev): -22.1562 -22.1562 -8.8311 -8.8311 -6.9012 -6.9012 -6.7974 -6.7974 -5.0483 -5.0483 0.6714 0.6714 4.0318 4.0318 4.1198 4.1198 4.7945 4.7945 6.4302 6.4302 8.2450 8.2450 8.8668 8.8668 8.9014 8.9014 k = 0.4625 0.3881-0.0000 ( 2932 PWs) bands (ev): -22.1561 -22.1561 -8.8318 -8.8318 -6.9021 -6.9021 -6.7979 -6.7979 -5.0500 -5.0500 0.6808 0.6808 4.0304 4.0304 4.1187 4.1187 4.7808 4.7808 6.4233 6.4233 8.2562 8.2562 8.9024 8.9024 8.9370 8.9370 k = 0.4750 0.3986-0.0000 ( 2940 PWs) bands (ev): -22.1560 -22.1560 -8.8323 -8.8323 -6.9028 -6.9028 -6.7983 -6.7983 -5.0512 -5.0512 0.6878 0.6878 4.0294 4.0294 4.1179 4.1179 4.7705 4.7705 6.4185 6.4185 8.2644 8.2644 8.9280 8.9280 8.9626 8.9626 k = 0.4875 0.4091-0.0000 ( 2940 PWs) bands (ev): -22.1559 -22.1559 -8.8326 -8.8326 -6.9032 -6.9032 -6.7986 -6.7986 -5.0520 -5.0520 0.6921 0.6921 4.0288 4.0288 4.1174 4.1174 4.7641 4.7641 6.4155 6.4155 8.2695 8.2695 8.9435 8.9435 8.9781 8.9781 k = 0.5000 0.4196-0.0000 ( 2932 PWs) bands (ev): -22.1559 -22.1559 -8.8327 -8.8327 -6.9033 -6.9033 -6.7987 -6.7987 -5.0523 -5.0523 0.6935 0.6935 4.0286 4.0286 4.1172 4.1172 4.7619 4.7619 6.4145 6.4145 8.2712 8.2712 8.9487 8.9487 8.9833 8.9833 k = 0.5000 0.4196-0.0000 ( 2932 PWs) bands (ev): -22.1559 -22.1559 -8.8327 -8.8327 -6.9033 -6.9033 -6.7987 -6.7987 -5.0523 -5.0523 0.6935 0.6935 4.0286 4.0286 4.1172 4.1172 4.7619 4.7619 6.4145 6.4145 8.2712 8.2712 8.9487 8.9487 8.9833 8.9833 k = 0.4926 0.4284 0.0115 ( 2940 PWs) bands (ev): -22.1559 -22.1559 -8.8327 -8.8327 -6.9042 -6.9024 -6.7992 -6.7991 -5.0531 -5.0495 0.6919 0.6959 4.0253 4.0264 4.1142 4.1143 4.7612 4.7614 6.4187 6.4189 8.2732 8.2777 8.9432 8.9476 8.9777 8.9818 k = 0.4853 0.4372 0.0229 ( 2940 PWs) bands (ev): -22.1559 -22.1559 -8.8330 -8.8330 -6.9053 -6.9016 -6.8007 -6.8006 -5.0521 -5.0449 0.6911 0.6990 4.0163 4.0186 4.1057 4.1059 4.7591 4.7596 6.4314 6.4316 8.2839 8.2926 8.9315 8.9397 8.9666 8.9740 k = 0.4779 0.4459 0.0344 ( 2936 PWs) bands (ev): -22.1558 -22.1558 -8.8334 -8.8334 -6.9065 -6.9008 -6.8032 -6.8028 -5.0493 -5.0385 0.6910 0.7028 4.0010 4.0047 4.0924 4.0930 4.7558 4.7564 6.4522 6.4526 8.3029 8.3155 8.9144 8.9254 8.9516 8.9624 k = 0.4706 0.4547 0.0458 ( 2934 PWs) bands (ev): -22.1557 -22.1557 -8.8340 -8.8339 -6.9081 -6.9002 -6.8065 -6.8058 -5.0446 -5.0303 0.6918 0.7074 3.9789 3.9839 4.0758 4.0768 4.7512 4.7520 6.4809 6.4814 8.3299 8.3459 8.8938 8.9064 8.9336 8.9483 k = 0.4632 0.4635 0.0573 ( 2934 PWs) bands (ev): -22.1556 -22.1556 -8.8347 -8.8347 -6.9099 -6.8997 -6.8107 -6.8093 -5.0382 -5.0205 0.6932 0.7128 3.9497 3.9557 4.0571 4.0585 4.7452 4.7461 6.5170 6.5177 8.3643 8.3829 8.8708 8.8844 8.9127 8.9317 k = 0.4558 0.4722 0.0687 ( 2934 PWs) bands (ev): -22.1555 -22.1555 -8.8356 -8.8355 -6.9123 -6.8996 -6.8154 -6.8130 -5.0302 -5.0092 0.6955 0.7188 3.9134 3.9204 4.0371 4.0388 4.7378 4.7389 6.5601 6.5609 8.4051 8.4249 8.8464 8.8607 8.8892 8.9135 k = 0.4485 0.4810 0.0802 ( 2934 PWs) bands (ev): -22.1553 -22.1553 -8.8367 -8.8365 -6.9154 -6.8998 -6.8204 -6.8168 -5.0207 -4.9966 0.6986 0.7256 3.8711 3.8786 4.0161 4.0179 4.7291 4.7303 6.6095 6.6106 8.4506 8.4696 8.8210 8.8360 8.8641 8.8949 k = 0.4411 0.4898 0.0916 ( 2930 PWs) bands (ev): -22.1552 -22.1552 -8.8379 -8.8377 -6.9193 -6.9008 -6.8255 -6.8203 -5.0098 -4.9826 0.7024 0.7331 3.8235 3.8313 3.9941 3.9959 4.7191 4.7204 6.6647 6.6662 8.4977 8.5127 8.7950 8.8105 8.8396 8.8797 k = 0.4337 0.4986 0.1031 ( 2930 PWs) bands (ev): -22.1550 -22.1550 -8.8392 -8.8389 -6.9241 -6.9027 -6.8301 -6.8233 -4.9977 -4.9676 0.7070 0.7413 3.7717 3.7796 3.9711 3.9729 4.7077 4.7091 6.7253 6.7272 8.5396 8.5470 8.7699 8.7839 8.8202 8.8744 k = 0.4264 0.5073 0.1145 ( 2938 PWs) bands (ev): -22.1548 -22.1548 -8.8406 -8.8403 -6.9299 -6.9058 -6.8340 -6.8257 -4.9844 -4.9517 0.7124 0.7502 3.7167 3.7245 3.9472 3.9489 4.6949 4.6964 6.7907 6.7932 8.5630 8.5636 8.7462 8.7559 8.8175 8.8883 k = 0.4190 0.5161 0.1260 ( 2934 PWs) bands (ev): -22.1546 -22.1546 -8.8422 -8.8418 -6.9366 -6.9102 -6.8368 -6.8273 -4.9703 -4.9351 0.7186 0.7598 3.6593 3.6669 3.9224 3.9240 4.6809 4.6824 6.8603 6.8635 8.5556 8.5584 8.7211 8.7262 8.8452 8.9261 k = 0.4117 0.5249 0.1374 ( 2928 PWs) bands (ev): -22.1544 -22.1543 -8.8438 -8.8434 -6.9443 -6.9161 -6.8384 -6.8282 -4.9554 -4.9178 0.7256 0.7701 3.6003 3.6075 3.8968 3.8983 4.6656 4.6672 6.9335 6.9376 8.5286 8.5286 8.6925 8.6944 8.9003 8.9839 k = 0.4043 0.5337 0.1489 ( 2932 PWs) bands (ev): -22.1541 -22.1541 -8.8455 -8.8450 -6.9528 -6.9233 -6.8387 -6.8282 -4.9399 -4.9001 0.7333 0.7810 3.5403 3.5470 3.8708 3.8722 4.6491 4.6507 7.0095 7.0147 8.4853 8.4889 8.6604 8.6607 8.9712 9.0545 k = 0.3969 0.5424 0.1603 ( 2932 PWs) bands (ev): -22.1539 -22.1539 -8.8473 -8.8467 -6.9619 -6.9315 -6.8381 -6.8276 -4.9240 -4.8822 0.7418 0.7926 3.4800 3.4859 3.8445 3.8458 4.6313 4.6329 7.0873 7.0939 8.4357 8.4421 8.6239 8.6259 9.0506 9.1324 k = 0.3896 0.5512 0.1718 ( 2932 PWs) bands (ev): -22.1537 -22.1536 -8.8492 -8.8485 -6.9713 -6.9404 -6.8366 -6.8263 -4.9078 -4.8642 0.7510 0.8047 3.4197 3.4249 3.8181 3.8193 4.6124 4.6141 7.1656 7.1738 8.3843 8.3925 8.5846 8.5881 9.1346 9.2139 k = 0.3822 0.5600 0.1832 ( 2934 PWs) bands (ev): -22.1534 -22.1534 -8.8510 -8.8502 -6.9810 -6.9498 -6.8344 -6.8245 -4.8915 -4.8463 0.7610 0.8175 3.3601 3.3645 3.7918 3.7930 4.5924 4.5941 7.2424 7.2526 8.3346 8.3437 8.5425 8.5473 9.2207 9.2959 k = 0.3748 0.5687 0.1947 ( 2934 PWs) bands (ev): -22.1532 -22.1532 -8.8529 -8.8520 -6.9908 -6.9594 -6.8316 -6.8222 -4.8753 -4.8286 0.7716 0.8308 3.3015 3.3050 3.7659 3.7670 4.5713 4.5730 7.3147 7.3273 8.2906 8.2996 8.4975 8.5034 9.3069 9.3757 k = 0.3675 0.5775 0.2061 ( 2920 PWs) bands (ev): -22.1530 -22.1530 -8.8548 -8.8537 -7.0005 -6.9690 -6.8285 -6.8195 -4.8593 -4.8112 0.7830 0.8446 3.2444 3.2468 3.7407 3.7417 4.5493 4.5510 7.3783 7.3938 8.2571 8.2654 8.4495 8.4564 9.3916 9.4508 k = 0.3601 0.5863 0.2176 ( 2920 PWs) bands (ev): -22.1528 -22.1527 -8.8566 -8.8554 -7.0099 -6.9784 -6.8250 -6.8166 -4.8436 -4.7945 0.7950 0.8589 3.1890 3.1904 3.7162 3.7171 4.5263 4.5280 7.4277 7.4462 8.2400 8.2472 8.3989 8.4066 9.4727 9.5186 k = 0.3528 0.5951 0.2290 ( 2920 PWs) bands (ev): -22.1526 -22.1525 -8.8584 -8.8570 -7.0191 -6.9876 -6.8213 -6.8133 -4.8284 -4.7783 0.8075 0.8736 3.1358 3.1361 3.6927 3.6936 4.5024 4.5042 7.4571 7.4785 8.2450 8.2511 8.3461 8.3543 9.5486 9.5775 k = 0.3454 0.6038 0.2405 ( 2916 PWs) bands (ev): -22.1524 -22.1524 -8.8601 -8.8585 -7.0278 -6.9963 -6.8174 -6.8099 -4.8139 -4.7630 0.8207 0.8887 3.0842 3.0849 3.6704 3.6712 4.4778 4.4795 7.4634 7.4868 8.2710 8.2717 8.3010 8.3045 9.6177 9.6273 k = 0.3380 0.6126 0.2519 ( 2920 PWs) bands (ev): -22.1522 -22.1522 -8.8617 -8.8599 -7.0360 -7.0046 -6.8133 -6.8062 -4.8001 -4.7485 0.8344 0.9040 3.0350 3.0368 3.6494 3.6502 4.4524 4.4542 7.4476 7.4721 8.2275 8.2370 8.3371 8.3445 9.6695 9.6794 k = 0.3380 0.6126 0.2519 ( 2920 PWs) bands (ev): -22.1522 -22.1522 -8.8617 -8.8599 -7.0360 -7.0046 -6.8133 -6.8062 -4.8001 -4.7485 0.8344 0.9040 3.0350 3.0368 3.6494 3.6502 4.4524 4.4542 7.4476 7.4721 8.2275 8.2370 8.3371 8.3445 9.6695 9.6794 k = 0.3240 0.6082 0.2577 ( 2918 PWs) bands (ev): -22.1521 -22.1521 -8.8624 -8.8606 -7.0399 -7.0087 -6.8110 -6.8042 -4.7933 -4.7416 0.8398 0.9101 3.0124 3.0148 3.6395 3.6403 4.4410 4.4428 7.4331 7.4577 8.1986 8.2085 8.3733 8.3816 9.6856 9.7045 k = 0.3099 0.6039 0.2634 ( 2922 PWs) bands (ev): -22.1521 -22.1521 -8.8631 -8.8611 -7.0438 -7.0129 -6.8082 -6.8018 -4.7863 -4.7346 0.8423 0.9128 2.9926 2.9953 3.6300 3.6307 4.4324 4.4342 7.4156 7.4402 8.1699 8.1798 8.4160 8.4254 9.6949 9.7218 k = 0.2958 0.5995 0.2691 ( 2926 PWs) bands (ev): -22.1520 -22.1520 -8.8637 -8.8617 -7.0477 -7.0172 -6.8051 -6.7991 -4.7790 -4.7275 0.8418 0.9122 2.9755 2.9785 3.6208 3.6215 4.4267 4.4285 7.3962 7.4206 8.1420 8.1519 8.4642 8.4747 9.6971 9.7306 k = 0.2817 0.5951 0.2748 ( 2926 PWs) bands (ev): -22.1520 -22.1520 -8.8642 -8.8622 -7.0514 -7.0216 -6.8016 -6.7961 -4.7715 -4.7205 0.8383 0.9081 2.9612 2.9643 3.6119 3.6126 4.4237 4.4255 7.3759 7.3999 8.1151 8.1249 8.5169 8.5288 9.6924 9.7312 k = 0.2676 0.5907 0.2805 ( 2926 PWs) bands (ev): -22.1520 -22.1520 -8.8647 -8.8626 -7.0551 -7.0261 -6.7979 -6.7928 -4.7638 -4.7134 0.8320 0.9008 2.9496 2.9527 3.6034 3.6041 4.4234 4.4252 7.3555 7.3789 8.0897 8.0994 8.5735 8.5868 9.6812 9.7239 k = 0.2535 0.5864 0.2862 ( 2926 PWs) bands (ev): -22.1520 -22.1520 -8.8651 -8.8630 -7.0587 -7.0306 -6.7939 -6.7893 -4.7559 -4.7065 0.8230 0.8905 2.9405 2.9436 3.5952 3.5959 4.4256 4.4274 7.3356 7.3584 8.0658 8.0753 8.6330 8.6480 9.6643 9.7099 k = 0.2394 0.5820 0.2919 ( 2922 PWs) bands (ev): -22.1520 -22.1520 -8.8655 -8.8634 -7.0621 -7.0351 -6.7897 -6.7856 -4.7479 -4.6996 0.8116 0.8773 2.9339 2.9368 3.5874 3.5880 4.4302 4.4320 7.3168 7.3388 8.0437 8.0530 8.6949 8.7118 9.6428 9.6904 k = 0.2254 0.5776 0.2976 ( 2921 PWs) bands (ev): -22.1520 -22.1520 -8.8658 -8.8637 -7.0655 -7.0396 -6.7854 -6.7818 -4.7398 -4.6929 0.7981 0.8618 2.9294 2.9320 3.5799 3.5805 4.4369 4.4388 7.2994 7.3206 8.0235 8.0325 8.7583 8.7773 9.6178 9.6668 k = 0.2113 0.5733 0.3033 ( 2924 PWs) bands (ev): -22.1520 -22.1520 -8.8661 -8.8641 -7.0686 -7.0440 -6.7810 -6.7779 -4.7317 -4.6863 0.7830 0.8442 2.9267 2.9290 3.5728 3.5733 4.4456 4.4475 7.2838 7.3041 8.0051 8.0138 8.8225 8.8439 9.5905 9.6403 k = 0.1972 0.5689 0.3090 ( 2926 PWs) bands (ev): -22.1521 -22.1521 -8.8664 -8.8644 -7.0716 -7.0483 -6.7766 -6.7739 -4.7236 -4.6800 0.7666 0.8250 2.9256 2.9276 3.5660 3.5665 4.4559 4.4579 7.2702 7.2894 7.9887 7.9970 8.8866 8.9107 9.5622 9.6126 k = 0.1831 0.5645 0.3147 ( 2922 PWs) bands (ev): -22.1521 -22.1521 -8.8666 -8.8647 -7.0744 -7.0525 -6.7722 -6.7700 -4.7155 -4.6740 0.7493 0.8046 2.9258 2.9274 3.5597 3.5601 4.4677 4.4696 7.2586 7.2768 7.9741 7.9821 8.9494 8.9765 9.5343 9.5849 k = 0.1690 0.5602 0.3204 ( 2922 PWs) bands (ev): -22.1521 -22.1521 -8.8668 -8.8650 -7.0769 -7.0565 -6.7680 -6.7662 -4.7076 -4.6683 0.7316 0.7836 2.9270 2.9282 3.5537 3.5541 4.4805 4.4824 7.2491 7.2661 7.9614 7.9689 9.0095 9.0397 9.5087 9.5587 k = 0.1549 0.5558 0.3261 ( 2922 PWs) bands (ev): -22.1522 -22.1522 -8.8670 -8.8653 -7.0793 -7.0604 -6.7639 -6.7624 -4.6998 -4.6630 0.7138 0.7622 2.9288 2.9298 3.5481 3.5485 4.4940 4.4960 7.2416 7.2574 7.9504 7.9575 9.0651 9.0980 9.4875 9.5356 k = 0.1408 0.5514 0.3318 ( 2926 PWs) bands (ev): -22.1522 -22.1522 -8.8671 -8.8655 -7.0814 -7.0641 -6.7600 -6.7588 -4.6923 -4.6581 0.6964 0.7410 2.9312 2.9319 3.5430 3.5433 4.5080 4.5099 7.2360 7.2505 7.9411 7.9478 9.1140 9.1482 9.4739 9.5172 k = 0.1268 0.5470 0.3375 ( 2928 PWs) bands (ev): -22.1522 -22.1522 -8.8672 -8.8658 -7.0832 -7.0675 -6.7563 -6.7554 -4.6851 -4.6537 0.6797 0.7203 2.9338 2.9343 3.5382 3.5386 4.5220 4.5239 7.2323 7.2454 7.9334 7.9395 9.1536 9.1858 9.4711 9.5046 k = 0.1127 0.5427 0.3432 ( 2932 PWs) bands (ev): -22.1523 -22.1523 -8.8673 -8.8660 -7.0848 -7.0708 -6.7530 -6.7522 -4.6782 -4.6498 0.6640 0.7006 2.9366 2.9368 3.5340 3.5342 4.5357 4.5375 7.2301 7.2418 7.9270 7.9326 9.1818 9.2080 9.4805 9.4980 k = 0.0986 0.5383 0.3490 ( 2931 PWs) bands (ev): -22.1523 -22.1523 -8.8674 -8.8662 -7.0861 -7.0738 -6.7499 -6.7494 -4.6718 -4.6466 0.6498 0.6821 2.9393 2.9393 3.5302 3.5304 4.5488 4.5504 7.2292 7.2395 7.9220 7.9269 9.1984 9.2161 9.4953 9.4982 k = 0.0845 0.5339 0.3547 ( 2932 PWs) bands (ev): -22.1523 -22.1523 -8.8675 -8.8664 -7.0872 -7.0765 -6.7471 -6.7468 -4.6658 -4.6439 0.6372 0.6651 2.9417 2.9418 3.5268 3.5270 4.5609 4.5624 7.2293 7.2382 7.9180 7.9223 9.2055 9.2150 9.4932 9.5153 k = 0.0704 0.5296 0.3604 ( 2938 PWs) bands (ev): -22.1524 -22.1524 -8.8675 -8.8666 -7.0879 -7.0790 -6.7448 -6.7445 -4.6604 -4.6419 0.6265 0.6499 2.9439 2.9440 3.5240 3.5242 4.5717 4.5730 7.2302 7.2376 7.9150 7.9187 9.2061 9.2095 9.4892 9.5233 k = 0.0563 0.5252 0.3661 ( 2931 PWs) bands (ev): -22.1524 -22.1524 -8.8675 -8.8668 -7.0883 -7.0812 -6.7428 -6.7427 -4.6555 -4.6406 0.6179 0.6367 2.9458 2.9459 3.5217 3.5218 4.5810 4.5821 7.2315 7.2375 7.9129 7.9159 9.2028 9.2032 9.4836 9.5195 k = 0.0423 0.5208 0.3718 ( 2925 PWs) bands (ev): -22.1524 -22.1524 -8.8675 -8.8669 -7.0885 -7.0831 -6.7413 -6.7412 -4.6512 -4.6399 0.6116 0.6257 2.9474 2.9475 3.5198 3.5199 4.5885 4.5894 7.2331 7.2376 7.9115 7.9137 9.1968 9.1989 9.4780 9.5085 k = 0.0282 0.5164 0.3775 ( 2920 PWs) bands (ev): -22.1524 -22.1524 -8.8674 -8.8671 -7.0883 -7.0848 -6.7402 -6.7401 -4.6476 -4.6400 0.6076 0.6171 2.9485 2.9486 3.5185 3.5186 4.5941 4.5947 7.2346 7.2376 7.9106 7.9121 9.1924 9.1947 9.4744 9.4960 k = 0.0141 0.5121 0.3832 ( 2918 PWs) bands (ev): -22.1524 -22.1524 -8.8674 -8.8672 -7.0879 -7.0861 -6.7395 -6.7395 -4.6446 -4.6408 0.6062 0.6110 2.9492 2.9492 3.5178 3.5178 4.5976 4.5978 7.2359 7.2374 7.9103 7.9111 9.1901 9.1915 9.4741 9.4852 k = 0.0000 0.5077 0.3889 ( 2922 PWs) bands (ev): -22.1524 -22.1524 -8.8673 -8.8673 -7.0872 -7.0872 -6.7393 -6.7393 -4.6424 -4.6424 0.6073 0.6073 2.9495 2.9495 3.5175 3.5175 4.5988 4.5988 7.2368 7.2368 7.9105 7.9105 9.1898 9.1898 9.4777 9.4777 k = 0.0000 0.5077 0.3889 ( 2922 PWs) bands (ev): -22.1524 -22.1524 -8.8673 -8.8673 -7.0872 -7.0872 -6.7393 -6.7393 -4.6424 -4.6424 0.6073 0.6073 2.9495 2.9495 3.5175 3.5175 4.5988 4.5988 7.2368 7.2368 7.9105 7.9105 9.1898 9.1898 9.4777 9.4777 k = 0.0074 0.4989 0.4003 ( 2918 PWs) bands (ev): -22.1524 -22.1524 -8.8674 -8.8672 -7.0871 -7.0868 -6.7398 -6.7392 -4.6431 -4.6430 0.6073 0.6081 2.9505 2.9515 3.5177 3.5180 4.5991 4.5995 7.2339 7.2343 7.9006 7.9030 9.1972 9.1999 9.4636 9.4918 k = 0.0147 0.4902 0.4118 ( 2922 PWs) bands (ev): -22.1524 -22.1524 -8.8675 -8.8671 -7.0866 -7.0859 -6.7409 -6.7397 -4.6453 -4.6450 0.6081 0.6096 2.9545 2.9565 3.5185 3.5191 4.6004 4.6012 7.2257 7.2266 7.8741 7.8787 9.2209 9.2262 9.4525 9.5001 k = 0.0221 0.4814 0.4232 ( 2922 PWs) bands (ev): -22.1523 -22.1523 -8.8676 -8.8669 -7.0856 -7.0847 -6.7425 -6.7406 -4.6488 -4.6485 0.6096 0.6119 2.9615 2.9645 3.5199 3.5209 4.6027 4.6038 7.2125 7.2138 7.8334 7.8398 9.2575 9.2659 9.4464 9.4995 k = 0.0294 0.4727 0.4347 ( 2922 PWs) bands (ev): -22.1522 -22.1522 -8.8677 -8.8668 -7.0842 -7.0830 -6.7446 -6.7421 -4.6537 -4.6533 0.6119 0.6149 2.9715 2.9754 3.5219 3.5233 4.6060 4.6075 7.1946 7.1962 7.7812 7.7891 9.3000 9.3143 9.4485 9.4971 k = 0.0368 0.4639 0.4461 ( 2930 PWs) bands (ev): -22.1520 -22.1520 -8.8678 -8.8666 -7.0823 -7.0808 -6.7471 -6.7440 -4.6599 -4.6594 0.6150 0.6186 2.9844 2.9890 3.5245 3.5262 4.6102 4.6120 7.1724 7.1742 7.7204 7.7294 9.3361 9.3646 9.4646 9.5022 k = 0.0441 0.4551 0.4575 ( 2926 PWs) bands (ev): -22.1519 -22.1518 -8.8678 -8.8665 -7.0801 -7.0783 -6.7500 -6.7464 -4.6674 -4.6668 0.6188 0.6230 3.0001 3.0053 3.5276 3.5298 4.6153 4.6175 7.1463 7.1484 7.6536 7.6633 9.3556 9.4024 9.4964 9.5300 k = 0.0515 0.4464 0.4690 ( 2926 PWs) bands (ev): -22.1517 -22.1516 -8.8679 -8.8664 -7.0774 -7.0753 -6.7534 -6.7492 -4.6761 -4.6754 0.6233 0.6281 3.0184 3.0241 3.5313 3.5340 4.6213 4.6239 7.1170 7.1192 7.5827 7.5929 9.3618 9.4154 9.5417 9.5800 k = 0.0588 0.4376 0.4804 ( 2920 PWs) bands (ev): -22.1514 -22.1514 -8.8679 -8.8662 -7.0742 -7.0719 -6.7571 -6.7525 -4.6859 -4.6851 0.6285 0.6337 3.0393 3.0453 3.5354 3.5386 4.6281 4.6312 7.0849 7.0872 7.5094 7.5200 9.3612 9.4131 9.5904 9.6304 k = 0.0662 0.4288 0.4918 ( 2922 PWs) bands (ev): -22.1512 -22.1512 -8.8680 -8.8661 -7.0707 -7.0682 -6.7611 -6.7561 -4.6968 -4.6960 0.6344 0.6399 3.0624 3.0686 3.5399 3.5438 4.6357 4.6392 7.0506 7.0530 7.4350 7.4458 9.3567 9.4041 9.6323 9.6703 k = 0.0735 0.4201 0.5033 ( 2922 PWs) bands (ev): -22.1509 -22.1509 -8.8681 -8.8660 -7.0668 -7.0641 -6.7655 -6.7600 -4.7087 -4.7078 0.6408 0.6466 3.0878 3.0939 3.5448 3.5493 4.6441 4.6479 7.0146 7.0170 7.3606 7.3714 9.3492 9.3915 9.6671 9.7040 k = 0.0809 0.4113 0.5147 ( 2918 PWs) bands (ev): -22.1506 -22.1506 -8.8681 -8.8660 -7.0626 -7.0597 -6.7701 -6.7642 -4.7214 -4.7205 0.6478 0.6538 3.1150 3.1209 3.5500 3.5553 4.6531 4.6573 6.9775 6.9798 7.2868 7.2976 9.3389 9.3760 9.6985 9.7367 k = 0.0882 0.4026 0.5262 ( 2918 PWs) bands (ev): -22.1503 -22.1503 -8.8682 -8.8659 -7.0580 -7.0549 -6.7748 -6.7687 -4.7350 -4.7341 0.6553 0.6613 3.1439 3.1494 3.5555 3.5617 4.6628 4.6674 6.9397 6.9418 7.2145 7.2251 9.3258 9.3581 9.7296 9.7705 k = 0.0956 0.3938 0.5376 ( 2920 PWs) bands (ev): -22.1500 -22.1500 -8.8683 -8.8659 -7.0531 -7.0499 -6.7798 -6.7734 -4.7492 -4.7483 0.6632 0.6693 3.1741 3.1790 3.5612 3.5683 4.6729 4.6779 6.9016 6.9036 7.1440 7.1544 9.3099 9.3379 9.7620 9.8063 k = 0.1029 0.3850 0.5490 ( 2920 PWs) bands (ev): -22.1496 -22.1496 -8.8684 -8.8659 -7.0479 -7.0446 -6.7848 -6.7783 -4.7640 -4.7631 0.6715 0.6775 3.2055 3.2096 3.5671 3.5753 4.6835 4.6890 6.8636 6.8654 7.0759 7.0861 9.2915 9.3156 9.7966 9.8445 k = 0.1103 0.3763 0.5605 ( 2920 PWs) bands (ev): -22.1493 -22.1493 -8.8685 -8.8660 -7.0425 -7.0391 -6.7899 -6.7833 -4.7793 -4.7784 0.6801 0.6860 3.2375 3.2408 3.5732 3.5825 4.6945 4.7003 6.8260 6.8277 7.0105 7.0204 9.2707 9.2916 9.8337 9.8850 k = 0.1176 0.3675 0.5719 ( 2920 PWs) bands (ev): -22.1489 -22.1489 -8.8686 -8.8661 -7.0369 -7.0334 -6.7951 -6.7884 -4.7949 -4.7940 0.6889 0.6946 3.2699 3.2724 3.5795 3.5898 4.7058 4.7120 6.7891 6.7908 6.9482 6.9577 9.2478 9.2659 9.8732 9.9280 k = 0.1250 0.3588 0.5833 ( 2920 PWs) bands (ev): -22.1486 -22.1486 -8.8688 -8.8662 -7.0310 -7.0276 -6.8002 -6.7936 -4.8107 -4.8098 0.6979 0.7034 3.3020 3.3043 3.5859 3.5974 4.7173 4.7238 6.7532 6.7550 6.8891 6.8983 9.2231 9.2389 9.9150 9.9732 k = 0.1324 0.3500 0.5948 ( 2916 PWs) bands (ev): -22.1482 -22.1482 -8.8689 -8.8663 -7.0251 -7.0216 -6.8053 -6.7987 -4.8266 -4.8257 0.7070 0.7122 3.3333 3.3364 3.5924 3.6051 4.7288 4.7357 6.7185 6.7206 6.8335 6.8423 9.1969 9.2109 9.9587 10.0203 k = 0.1397 0.3412 0.6062 ( 2914 PWs) bands (ev): -22.1479 -22.1479 -8.8691 -8.8665 -7.0190 -7.0157 -6.8103 -6.8038 -4.8424 -4.8415 0.7161 0.7209 3.3636 3.3680 3.5991 3.6129 4.7404 4.7475 6.6852 6.6877 6.7815 6.7900 9.1697 9.1822 10.0038 10.0688 k = 0.1471 0.3325 0.6177 ( 2916 PWs) bands (ev): -22.1475 -22.1475 -8.8693 -8.8667 -7.0129 -7.0097 -6.8151 -6.8089 -4.8580 -4.8571 0.7252 0.7296 3.3928 3.3987 3.6060 3.6208 4.7518 4.7592 6.6535 6.6565 6.7333 6.7415 9.1418 9.1531 10.0494 10.1180 k = 0.1544 0.3237 0.6291 ( 2918 PWs) bands (ev): -22.1472 -22.1472 -8.8694 -8.8670 -7.0068 -7.0037 -6.8198 -6.8138 -4.8732 -4.8724 0.7341 0.7381 3.4205 3.4280 3.6131 3.6289 4.7631 4.7707 6.6236 6.6271 6.6890 6.6968 9.1137 9.1240 10.0945 10.1667 k = 0.1618 0.3149 0.6405 ( 2916 PWs) bands (ev): -22.1469 -22.1469 -8.8696 -8.8673 -7.0008 -6.9978 -6.8242 -6.8186 -4.8880 -4.8873 0.7427 0.7463 3.4466 3.4554 3.6206 3.6371 4.7740 4.7817 6.5957 6.5996 6.6486 6.6562 9.0857 9.0952 10.1377 10.2130 k = 0.1691 0.3062 0.6520 ( 2922 PWs) bands (ev): -22.1466 -22.1466 -8.8698 -8.8675 -6.9949 -6.9921 -6.8285 -6.8232 -4.9022 -4.9015 0.7511 0.7542 3.4706 3.4806 3.6286 3.6453 4.7846 4.7922 6.5697 6.5742 6.6121 6.6195 9.0583 9.0670 10.1768 10.2539 k = 0.1765 0.2974 0.6634 ( 2924 PWs) bands (ev): -22.1463 -22.1463 -8.8700 -8.8678 -6.9891 -6.9866 -6.8325 -6.8276 -4.9157 -4.9151 0.7590 0.7618 3.4924 3.5030 3.6372 3.6537 4.7946 4.8022 6.5458 6.5507 6.5795 6.5867 9.0318 9.0398 10.2095 10.2854 k = 0.1838 0.2887 0.6749 ( 2926 PWs) bands (ev): -22.1460 -22.1460 -8.8701 -8.8682 -6.9836 -6.9814 -6.8362 -6.8318 -4.9283 -4.9277 0.7665 0.7688 3.5119 3.5224 3.6465 3.6620 4.8040 4.8114 6.5241 6.5292 6.5509 6.5578 9.0067 9.0139 10.2336 10.3039 k = 0.1912 0.2799 0.6863 ( 2920 PWs) bands (ev): -22.1458 -22.1458 -8.8703 -8.8685 -6.9784 -6.9765 -6.8396 -6.8357 -4.9399 -4.9394 0.7734 0.7754 3.5289 3.5387 3.6563 3.6703 4.8128 4.8198 6.5046 6.5097 6.5263 6.5327 8.9832 8.9897 10.2481 10.3091 k = 0.1985 0.2711 0.6977 ( 2922 PWs) bands (ev): -22.1455 -22.1455 -8.8704 -8.8688 -6.9736 -6.9720 -6.8427 -6.8392 -4.9505 -4.9500 0.7797 0.7813 3.5434 3.5520 3.6665 3.6784 4.8208 4.8273 6.4873 6.4919 6.5055 6.5112 8.9617 8.9674 10.2539 10.3041 k = 0.2059 0.2624 0.7092 ( 2922 PWs) bands (ev): -22.1453 -22.1453 -8.8705 -8.8691 -6.9692 -6.9679 -6.8454 -6.8425 -4.9599 -4.9595 0.7853 0.7866 3.5555 3.5625 3.6766 3.6860 4.8280 4.8339 6.4723 6.4761 6.4885 6.4931 8.9424 8.9474 10.2532 10.2932 k = 0.2132 0.2536 0.7206 ( 2924 PWs) bands (ev): -22.1452 -22.1452 -8.8706 -8.8694 -6.9653 -6.9644 -6.8477 -6.8454 -4.9680 -4.9676 0.7901 0.7911 3.5654 3.5706 3.6860 3.6930 4.8343 4.8395 6.4595 6.4623 6.4749 6.4783 8.9258 8.9299 10.2487 10.2798 k = 0.2206 0.2449 0.7320 ( 2932 PWs) bands (ev): -22.1450 -22.1450 -8.8706 -8.8696 -6.9620 -6.9614 -6.8496 -6.8478 -4.9747 -4.9744 0.7942 0.7949 3.5732 3.5767 3.6944 3.6990 4.8397 4.8439 6.4491 6.4509 6.4642 6.4665 8.9119 8.9152 10.2427 10.2661 k = 0.2279 0.2361 0.7435 ( 2928 PWs) bands (ev): -22.1449 -22.1449 -8.8706 -8.8699 -6.9594 -6.9590 -6.8511 -6.8498 -4.9800 -4.9798 0.7974 0.7979 3.5791 3.5811 3.7013 3.7040 4.8440 4.8473 6.4410 6.4420 6.4561 6.4575 8.9009 8.9034 10.2370 10.2537 k = 0.2353 0.2273 0.7549 ( 2924 PWs) bands (ev): -22.1448 -22.1448 -8.8706 -8.8701 -6.9575 -6.9573 -6.8522 -6.8513 -4.9838 -4.9837 0.7997 0.8000 3.5832 3.5841 3.7065 3.7077 4.8473 4.8496 6.4352 6.4357 6.4504 6.4512 8.8932 8.8948 10.2328 10.2436 k = 0.2426 0.2186 0.7664 ( 2928 PWs) bands (ev): -22.1448 -22.1448 -8.8705 -8.8703 -6.9563 -6.9562 -6.8527 -6.8523 -4.9861 -4.9860 0.8011 0.8013 3.5855 3.5858 3.7096 3.7099 4.8496 4.8507 6.4317 6.4319 6.4471 6.4474 8.8886 8.8894 10.2310 10.2363 k = 0.2500 0.2098 0.7778 ( 2924 PWs) bands (ev): -22.1448 -22.1448 -8.8704 -8.8704 -6.9559 -6.9559 -6.8528 -6.8528 -4.9868 -4.9868 0.8017 0.8017 3.5863 3.5863 3.7107 3.7107 4.8507 4.8507 6.4306 6.4306 6.4461 6.4461 8.8873 8.8873 10.2321 10.2321 k = 0.2500 0.2098 0.7778 ( 2924 PWs) bands (ev): -22.1448 -22.1448 -8.8704 -8.8704 -6.9559 -6.9559 -6.8528 -6.8528 -4.9868 -4.9868 0.8017 0.8017 3.5863 3.5863 3.7107 3.7107 4.8507 4.8507 6.4306 6.4306 6.4461 6.4461 8.8873 8.8873 10.2321 10.2321 k = 0.2596 0.2179 0.7673 ( 2926 PWs) bands (ev): -22.1448 -22.1448 -8.8705 -8.8703 -6.9560 -6.9560 -6.8527 -6.8524 -4.9868 -4.9868 0.8027 0.8027 3.5848 3.5848 3.7123 3.7124 4.8471 4.8480 6.3551 6.3556 6.5231 6.5232 8.8894 8.8897 10.2316 10.2348 k = 0.2692 0.2259 0.7567 ( 2927 PWs) bands (ev): -22.1448 -22.1448 -8.8705 -8.8702 -6.9566 -6.9565 -6.8521 -6.8518 -4.9868 -4.9865 0.8058 0.8060 3.5809 3.5809 3.7167 3.7168 4.8372 4.8391 6.2749 6.2759 6.6087 6.6090 8.8962 8.8963 10.2333 10.2395 k = 0.2788 0.2340 0.7462 ( 2930 PWs) bands (ev): -22.1448 -22.1448 -8.8705 -8.8701 -6.9574 -6.9574 -6.8511 -6.8508 -4.9868 -4.9860 0.8108 0.8114 3.5755 3.5755 3.7229 3.7230 4.8212 4.8243 6.1973 6.1989 6.6956 6.6961 8.9071 8.9076 10.2374 10.2462 k = 0.2885 0.2421 0.7357 ( 2931 PWs) bands (ev): -22.1449 -22.1449 -8.8705 -8.8700 -6.9584 -6.9584 -6.8498 -6.8497 -4.9867 -4.9853 0.8176 0.8187 3.5693 3.5693 3.7304 3.7304 4.7994 4.8039 6.1227 6.1249 6.7834 6.7841 8.9219 8.9234 10.2438 10.2550 k = 0.2981 0.2502 0.7251 ( 2927 PWs) bands (ev): -22.1449 -22.1449 -8.8705 -8.8698 -6.9597 -6.9596 -6.8484 -6.8482 -4.9866 -4.9844 0.8260 0.8280 3.5627 3.5627 3.7384 3.7384 4.7725 4.7783 6.0514 6.0541 6.8721 6.8730 8.9405 8.9434 10.2523 10.2657 k = 0.3077 0.2582 0.7146 ( 2929 PWs) bands (ev): -22.1450 -22.1450 -8.8704 -8.8697 -6.9611 -6.9610 -6.8471 -6.8465 -4.9864 -4.9831 0.8360 0.8389 3.5562 3.5562 3.7465 3.7467 4.7409 4.7481 5.9836 5.9868 6.9612 6.9624 8.9625 8.9671 10.2627 10.2783 k = 0.3173 0.2663 0.7041 ( 2926 PWs) bands (ev): -22.1450 -22.1450 -8.8703 -8.8696 -6.9626 -6.9625 -6.8458 -6.8447 -4.9861 -4.9815 0.8473 0.8515 3.5499 3.5500 3.7544 3.7547 4.7055 4.7139 5.9196 5.9233 7.0507 7.0521 8.9876 8.9941 10.2750 10.2925 k = 0.3269 0.2744 0.6935 ( 2919 PWs) bands (ev): -22.1451 -22.1451 -8.8703 -8.8694 -6.9641 -6.9639 -6.8447 -6.8429 -4.9855 -4.9796 0.8598 0.8653 3.5441 3.5442 3.7619 3.7623 4.6669 4.6765 5.8597 5.8638 7.1402 7.1419 9.0153 9.0239 10.2890 10.3082 k = 0.3365 0.2824 0.6830 ( 2918 PWs) bands (ev): -22.1452 -22.1452 -8.8702 -8.8693 -6.9655 -6.9653 -6.8438 -6.8413 -4.9848 -4.9773 0.8733 0.8804 3.5387 3.5389 3.7684 3.7689 4.6263 4.6367 5.8042 5.8086 7.2294 7.2314 9.0451 9.0558 10.3043 10.3250 k = 0.3462 0.2905 0.6725 ( 2920 PWs) bands (ev): -22.1453 -22.1453 -8.8701 -8.8692 -6.9669 -6.9667 -6.8431 -6.8398 -4.9838 -4.9746 0.8875 0.8963 3.5339 3.5341 3.7736 3.7742 4.5844 4.5955 5.7535 5.7581 7.3178 7.3202 9.0765 9.0894 10.3207 10.3426 k = 0.3558 0.2986 0.6619 ( 2912 PWs) bands (ev): -22.1454 -22.1454 -8.8700 -8.8691 -6.9682 -6.9679 -6.8428 -6.8386 -4.9825 -4.9715 0.9022 0.9129 3.5296 3.5300 3.7771 3.7776 4.5424 4.5539 5.7078 5.7125 7.4053 7.4080 9.1090 9.1240 10.3377 10.3594 k = 0.3654 0.3066 0.6514 ( 2910 PWs) bands (ev): -22.1455 -22.1455 -8.8699 -8.8690 -6.9692 -6.9690 -6.8428 -6.8377 -4.9808 -4.9680 0.9171 0.9300 3.5260 3.5265 3.7782 3.7787 4.5013 4.5128 5.6676 5.6724 7.4911 7.4943 9.1418 9.1589 10.3538 10.3684 k = 0.3750 0.3147 0.6408 ( 2913 PWs) bands (ev): -22.1457 -22.1456 -8.8698 -8.8689 -6.9702 -6.9700 -6.8432 -6.8371 -4.9787 -4.9640 0.9319 0.9470 3.5229 3.5236 3.7764 3.7767 4.4622 4.4735 5.6332 5.6380 7.5749 7.5785 9.1745 9.1935 10.3426 10.3615 k = 0.3846 0.3228 0.6303 ( 2915 PWs) bands (ev): -22.1458 -22.1458 -8.8697 -8.8688 -6.9709 -6.9707 -6.8440 -6.8369 -4.9763 -4.9595 0.9464 0.9639 3.5204 3.5213 3.7712 3.7713 4.4262 4.4368 5.6052 5.6099 7.6561 7.6602 9.2063 9.2270 10.2908 10.3340 k = 0.3942 0.3308 0.6198 ( 2906 PWs) bands (ev): -22.1459 -22.1459 -8.8696 -8.8687 -6.9714 -6.9713 -6.8451 -6.8371 -4.9734 -4.9545 0.9602 0.9803 3.5186 3.5196 3.7618 3.7620 4.3940 4.4037 5.5838 5.5885 7.7340 7.7386 9.2366 9.2590 10.2340 10.2818 k = 0.4038 0.3389 0.6092 ( 2910 PWs) bands (ev): -22.1460 -22.1460 -8.8695 -8.8686 -6.9717 -6.9717 -6.8466 -6.8377 -4.9701 -4.9491 0.9731 0.9958 3.5173 3.5186 3.7481 3.7486 4.3663 4.3749 5.5696 5.5742 7.8079 7.8131 9.2649 9.2886 10.1763 10.2250 k = 0.4135 0.3470 0.5987 ( 2910 PWs) bands (ev): -22.1462 -22.1462 -8.8694 -8.8685 -6.9719 -6.9718 -6.8485 -6.8387 -4.9663 -4.9433 0.9847 1.0101 3.5165 3.5182 3.7304 3.7310 4.3434 4.3507 5.5630 5.5675 7.8771 7.8830 9.2905 9.3154 10.1186 10.1675 k = 0.4231 0.3551 0.5882 ( 2910 PWs) bands (ev): -22.1463 -22.1463 -8.8692 -8.8684 -6.9719 -6.9716 -6.8507 -6.8400 -4.9621 -4.9370 0.9947 1.0228 3.5162 3.5183 3.7089 3.7096 4.3253 4.3313 5.5643 5.5687 7.9408 7.9474 9.3129 9.3388 10.0612 10.1099 k = 0.4327 0.3631 0.5776 ( 2913 PWs) bands (ev): -22.1465 -22.1465 -8.8691 -8.8683 -6.9718 -6.9713 -6.8532 -6.8417 -4.9574 -4.9303 1.0029 1.0338 3.5163 3.5190 3.6846 3.6850 4.3116 4.3164 5.5737 5.5781 7.9981 8.0055 9.3317 9.3585 10.0042 10.0526 k = 0.4423 0.3712 0.5671 ( 2908 PWs) bands (ev): -22.1466 -22.1466 -8.8690 -8.8682 -6.9716 -6.9709 -6.8558 -6.8436 -4.9523 -4.9233 1.0089 1.0425 3.5166 3.5202 3.6580 3.6584 4.3020 4.3058 5.5913 5.5958 8.0484 8.0565 9.3465 9.3740 9.9476 9.9954 k = 0.4519 0.3793 0.5566 ( 2904 PWs) bands (ev): -22.1468 -22.1468 -8.8688 -8.8681 -6.9713 -6.9703 -6.8586 -6.8458 -4.9467 -4.9160 1.0126 1.0489 3.5168 3.5216 3.6299 3.6316 4.2961 4.2989 5.6173 5.6219 8.0909 8.0998 9.3571 9.3852 9.8913 9.9383 k = 0.4615 0.3873 0.5460 ( 2904 PWs) bands (ev): -22.1470 -22.1470 -8.8686 -8.8680 -6.9709 -6.9696 -6.8613 -6.8481 -4.9409 -4.9084 1.0137 1.0526 3.5161 3.5228 3.6018 3.6058 4.2935 4.2956 5.6516 5.6563 8.1251 8.1348 9.3632 9.3919 9.8350 9.8810 k = 0.4712 0.3954 0.5355 ( 2906 PWs) bands (ev): -22.1471 -22.1471 -8.8684 -8.8678 -6.9706 -6.9688 -6.8640 -6.8505 -4.9347 -4.9006 1.0121 1.0535 3.5127 3.5224 3.5762 3.5834 4.2940 4.2955 5.6939 5.6988 8.1505 8.1610 9.3648 9.3941 9.7784 9.8231 k = 0.4808 0.4035 0.5250 ( 2906 PWs) bands (ev): -22.1473 -22.1473 -8.8682 -8.8676 -6.9704 -6.9680 -6.8665 -6.8528 -4.9282 -4.8926 1.0077 1.0514 3.5039 3.5156 3.5582 3.5680 4.2974 4.2986 5.7440 5.7492 8.1669 8.1781 9.3618 9.3917 9.7211 9.7642 k = 0.4904 0.4115 0.5144 ( 2900 PWs) bands (ev): -22.1475 -22.1475 -8.8679 -8.8673 -6.9702 -6.9673 -6.8687 -6.8551 -4.9215 -4.8847 1.0005 1.0462 3.4882 3.4983 3.5527 3.5615 4.3038 4.3047 5.8015 5.8070 8.1744 8.1863 9.3543 9.3848 9.6628 9.7039 k = 0.5000 0.4196 0.5039 ( 2904 PWs) bands (ev): -22.1477 -22.1477 -8.8677 -8.8670 -6.9703 -6.9667 -6.8704 -6.8571 -4.9146 -4.8767 0.9904 1.0380 3.4685 3.4760 3.5545 3.5612 4.3131 4.3139 5.8661 5.8720 8.1732 8.1857 9.3422 9.3735 9.6031 9.6419 k = 0.5000 0.4196 0.5039 ( 2904 PWs) bands (ev): -22.1477 -22.1477 -8.8677 -8.8670 -6.9703 -6.9667 -6.8704 -6.8571 -4.9146 -4.8767 0.9904 1.0380 3.4685 3.4760 3.5545 3.5612 4.3131 4.3139 5.8661 5.8720 8.1732 8.1857 9.3422 9.3735 9.6031 9.6419 k = 0.5000 0.4196 0.4876 ( 2904 PWs) bands (ev): -22.1480 -22.1480 -8.8671 -8.8665 -6.9704 -6.9656 -6.8726 -6.8598 -4.9044 -4.8649 0.9728 1.0230 3.4366 3.4411 3.5619 3.5665 4.3301 4.3309 5.9733 5.9797 8.1628 8.1760 9.3179 9.3511 9.5115 9.5460 k = 0.5000 0.4196 0.4714 ( 2908 PWs) bands (ev): -22.1484 -22.1484 -8.8665 -8.8659 -6.9702 -6.9642 -6.8746 -6.8625 -4.8954 -4.8545 0.9553 1.0080 3.4066 3.4091 3.5715 3.5750 4.3478 4.3485 6.0847 6.0917 8.1473 8.1613 9.2885 9.3253 9.4251 9.4537 k = 0.5000 0.4196 0.4551 ( 2910 PWs) bands (ev): -22.1487 -22.1487 -8.8657 -8.8651 -6.9696 -6.9623 -6.8762 -6.8650 -4.8877 -4.8455 0.9381 0.9929 3.3804 3.3814 3.5825 3.5853 4.3660 4.3667 6.2000 6.2077 8.1258 8.1403 9.2520 9.2961 9.3482 9.3673 k = 0.5000 0.4196 0.4389 ( 2910 PWs) bands (ev): -22.1491 -22.1491 -8.8649 -8.8643 -6.9687 -6.9599 -6.8775 -6.8673 -4.8813 -4.8380 0.9211 0.9778 3.3585 3.3587 3.5946 3.5970 4.3847 4.3854 6.3189 6.3272 8.0971 8.1117 9.2050 9.2594 9.2866 9.2931 k = 0.5000 0.4196 0.4226 ( 2910 PWs) bands (ev): -22.1494 -22.1494 -8.8639 -8.8634 -6.9674 -6.9570 -6.8785 -6.8695 -4.8765 -4.8322 0.9043 0.9627 3.3409 3.3419 3.6079 3.6099 4.4039 4.4045 6.4411 6.4501 8.0601 8.0747 9.1496 9.2024 9.2398 9.2457 k = 0.5000 0.4196 0.4064 ( 2910 PWs) bands (ev): -22.1498 -22.1498 -8.8629 -8.8624 -6.9656 -6.9536 -6.8792 -6.8715 -4.8733 -4.8281 0.8880 0.9477 3.3288 3.3306 3.6221 3.6239 4.4234 4.4240 6.5662 6.5760 8.0142 8.0282 9.0950 9.1414 9.2003 9.2101 k = 0.5000 0.4196 0.3901 ( 2906 PWs) bands (ev): -22.1502 -22.1502 -8.8617 -8.8612 -6.9635 -6.9497 -6.8796 -6.8734 -4.8717 -4.8259 0.8720 0.9327 3.3226 3.3248 3.6374 3.6391 4.4432 4.4438 6.6939 6.7045 7.9591 7.9723 9.0466 9.0883 9.1634 9.1754 k = 0.5000 0.4196 0.3739 ( 2906 PWs) bands (ev): -22.1505 -22.1505 -8.8605 -8.8600 -6.9610 -6.9453 -6.8796 -6.8750 -4.8718 -4.8256 0.8565 0.9178 3.3222 3.3246 3.6538 3.6553 4.4631 4.4638 6.8238 6.8352 7.8952 7.9073 9.0066 9.0445 9.1271 9.1402 k = 0.5000 0.4196 0.3576 ( 2914 PWs) bands (ev): -22.1509 -22.1509 -8.8591 -8.8587 -6.9580 -6.9404 -6.8792 -6.8765 -4.8736 -4.8271 0.8415 0.9029 3.3276 3.3301 3.6712 3.6726 4.4832 4.4838 6.9556 6.9679 7.8233 7.8342 8.9747 9.0098 9.0910 9.1043 k = 0.5000 0.4196 0.3414 ( 2918 PWs) bands (ev): -22.1513 -22.1513 -8.8577 -8.8573 -6.9548 -6.9352 -6.8784 -6.8777 -4.8770 -4.8305 0.8270 0.8882 3.3389 3.3412 3.6896 3.6910 4.5032 4.5039 7.0888 7.1020 7.7449 7.7544 8.9500 8.9833 9.0549 9.0677 k = 0.5000 0.4196 0.3251 ( 2916 PWs) bands (ev): -22.1516 -22.1516 -8.8562 -8.8559 -6.9513 -6.9295 -6.8786 -6.8772 -4.8820 -4.8357 0.8130 0.8737 3.3559 3.3578 3.7089 3.7103 4.5231 4.5238 7.2229 7.2371 7.6613 7.6696 8.9308 8.9637 9.0195 9.0305 k = 0.5000 0.4196 0.3088 ( 2924 PWs) bands (ev): -22.1520 -22.1520 -8.8546 -8.8544 -6.9476 -6.9236 -6.8792 -6.8756 -4.8885 -4.8426 0.7997 0.8595 3.3783 3.3796 3.7293 3.7306 4.5428 4.5436 7.3574 7.3726 7.5740 7.5813 8.9145 8.9498 8.9858 8.9925 k = 0.5000 0.4196 0.2926 ( 2928 PWs) bands (ev): -22.1523 -22.1523 -8.8530 -8.8528 -6.9438 -6.9177 -6.8793 -6.8734 -4.8964 -4.8511 0.7871 0.8455 3.4059 3.4065 3.7504 3.7518 4.5623 4.5631 7.4820 7.4838 7.5005 7.5087 8.8965 8.9401 8.9543 8.9575 k = 0.5000 0.4196 0.2763 ( 2924 PWs) bands (ev): -22.1527 -22.1527 -8.8514 -8.8512 -6.9399 -6.9120 -6.8787 -6.8707 -4.9055 -4.8610 0.7751 0.8319 3.4380 3.4382 3.7725 3.7738 4.5813 4.5822 7.3937 7.3984 7.6262 7.6426 8.8708 8.9134 8.9358 8.9394 k = 0.5000 0.4196 0.2601 ( 2920 PWs) bands (ev): -22.1530 -22.1530 -8.8498 -8.8496 -6.9361 -6.9069 -6.8771 -6.8675 -4.9157 -4.8723 0.7639 0.8187 3.4737 3.4749 3.7952 3.7966 4.5999 4.6008 7.3031 7.3072 7.7580 7.7754 8.8368 8.8731 8.9312 8.9328 k = 0.5000 0.4196 0.2438 ( 2920 PWs) bands (ev): -22.1533 -22.1533 -8.8481 -8.8480 -6.9324 -6.9029 -6.8740 -6.8636 -4.9268 -4.8847 0.7534 0.8060 3.5132 3.5153 3.8186 3.8200 4.6178 4.6188 7.2135 7.2170 7.8874 7.9055 8.7982 8.8317 8.9286 8.9322 k = 0.5000 0.4196 0.2276 ( 2924 PWs) bands (ev): -22.1536 -22.1536 -8.8464 -8.8464 -6.9290 -6.9001 -6.8695 -6.8592 -4.9386 -4.8980 0.7437 0.7938 3.5559 3.5590 3.8425 3.8439 4.6351 4.6361 7.1256 7.1286 8.0133 8.0319 8.7568 8.7892 8.9291 8.9331 k = 0.5000 0.4196 0.2113 ( 2924 PWs) bands (ev): -22.1539 -22.1539 -8.8448 -8.8448 -6.9258 -6.8986 -6.8636 -6.8543 -4.9508 -4.9120 0.7348 0.7821 3.6011 3.6052 3.8667 3.8682 4.6516 4.6526 7.0402 7.0427 8.1346 8.1534 8.7136 8.7457 8.9312 8.9351 k = 0.5000 0.4196 0.1951 ( 2916 PWs) bands (ev): -22.1542 -22.1542 -8.8433 -8.8432 -6.9229 -6.8978 -6.8568 -6.8490 -4.9634 -4.9265 0.7267 0.7711 3.6482 3.6532 3.8912 3.8928 4.6672 4.6683 6.9580 6.9601 8.2501 8.2684 8.6691 8.7013 8.9344 8.9379 k = 0.5000 0.4196 0.1788 ( 2924 PWs) bands (ev): -22.1545 -22.1545 -8.8417 -8.8417 -6.9202 -6.8975 -6.8497 -6.8433 -4.9759 -4.9412 0.7195 0.7606 3.6964 3.7022 3.9157 3.9173 4.6818 4.6829 6.8795 6.8813 8.3585 8.3754 8.6236 8.6567 8.9383 8.9412 k = 0.5000 0.4196 0.1625 ( 2924 PWs) bands (ev): -22.1547 -22.1547 -8.8403 -8.8403 -6.9178 -6.8975 -6.8424 -6.8375 -4.9882 -4.9559 0.7131 0.7509 3.7448 3.7512 3.9401 3.9418 4.6954 4.6965 6.8054 6.8070 8.4584 8.4709 8.5778 8.6142 8.9424 8.9446 k = 0.5000 0.4196 0.1463 ( 2924 PWs) bands (ev): -22.1549 -22.1549 -8.8390 -8.8389 -6.9157 -6.8977 -6.8352 -6.8316 -5.0001 -4.9703 0.7075 0.7419 3.7923 3.7992 3.9641 3.9659 4.7078 4.7090 6.7362 6.7375 8.5247 8.5300 8.5566 8.5983 8.9466 8.9481 k = 0.5000 0.4196 0.1300 ( 2920 PWs) bands (ev): -22.1551 -22.1551 -8.8377 -8.8377 -6.9138 -6.8980 -6.8284 -6.8257 -5.0113 -4.9842 0.7027 0.7335 3.8381 3.8452 3.9878 3.9896 4.7191 4.7202 6.6725 6.6736 8.4834 8.5040 8.6341 8.6578 8.9508 8.9515 k = 0.5000 0.4196 0.1138 ( 2924 PWs) bands (ev): -22.1553 -22.1553 -8.8366 -8.8366 -6.9120 -6.8985 -6.8220 -6.8202 -5.0215 -4.9974 0.6988 0.7259 3.8809 3.8879 4.0109 4.0126 4.7290 4.7301 6.6147 6.6156 8.4396 8.4617 8.7059 8.7246 8.9548 8.9549 k = 0.5000 0.4196 0.0975 ( 2928 PWs) bands (ev): -22.1555 -22.1555 -8.8356 -8.8355 -6.9104 -6.8990 -6.8161 -6.8150 -5.0306 -5.0096 0.6956 0.7190 3.9195 3.9262 4.0333 4.0348 4.7377 4.7387 6.5633 6.5641 8.3983 8.4194 8.7684 8.7838 8.9577 8.9588 k = 0.5000 0.4196 0.0813 ( 2928 PWs) bands (ev): -22.1556 -22.1556 -8.8347 -8.8347 -6.9089 -6.8995 -6.8110 -6.8103 -5.0384 -5.0207 0.6933 0.7129 3.9529 3.9588 4.0547 4.0558 4.7451 4.7460 6.5189 6.5195 8.3609 8.3798 8.8219 8.8346 8.9604 8.9627 k = 0.5000 0.4196 0.0650 ( 2934 PWs) bands (ev): -22.1557 -22.1557 -8.8340 -8.8340 -6.9076 -6.9002 -6.8066 -6.8063 -5.0447 -5.0303 0.6918 0.7075 3.9804 3.9852 4.0746 4.0753 4.7511 4.7519 6.4819 6.4824 8.3285 8.3447 8.8668 8.8773 8.9630 8.9666 k = 0.5000 0.4196 0.0488 ( 2940 PWs) bands (ev): -22.1558 -22.1558 -8.8334 -8.8334 -6.9064 -6.9008 -6.8032 -6.8030 -5.0493 -5.0384 0.6910 0.7029 4.0015 4.0050 4.0920 4.0923 4.7558 4.7564 6.4527 6.4530 8.3025 8.3152 8.9026 8.9116 8.9659 8.9709 k = 0.5000 0.4196 0.0325 ( 2940 PWs) bands (ev): -22.1559 -22.1559 -8.8330 -8.8330 -6.9053 -6.9016 -6.8007 -6.8006 -5.0521 -5.0449 0.6911 0.6990 4.0163 4.0187 4.1056 4.1057 4.7591 4.7596 6.4315 6.4318 8.2839 8.2926 8.9283 8.9359 8.9705 8.9764 k = 0.5000 0.4196 0.0163 ( 2940 PWs) bands (ev): -22.1559 -22.1559 -8.8327 -8.8327 -6.9042 -6.9024 -6.7992 -6.7992 -5.0531 -5.0495 0.6919 0.6959 4.0253 4.0264 4.1142 4.1143 4.7612 4.7614 6.4188 6.4189 8.2733 8.2777 8.9429 8.9473 8.9780 8.9819 k = 0.5000 0.4196-0.0000 ( 2932 PWs) bands (ev): -22.1559 -22.1559 -8.8327 -8.8327 -6.9033 -6.9033 -6.7987 -6.7987 -5.0523 -5.0523 0.6935 0.6935 4.0286 4.0286 4.1172 4.1172 4.7619 4.7619 6.4145 6.4145 8.2712 8.2712 8.9487 8.9487 8.9833 8.9833 k = 0.0000 0.0000 0.7778 ( 2934 PWs) bands (ev): -22.1448 -22.1448 -8.8686 -8.8686 -6.9592 -6.9592 -6.8224 -6.8224 -5.0662 -5.0662 1.2029 1.2029 3.4815 3.4815 4.0631 4.0631 4.1632 4.1632 4.9564 4.9564 8.1531 8.1531 9.1651 9.1651 10.3599 10.3599 k = 0.0125 0.0105 0.7778 ( 2934 PWs) bands (ev): -22.1448 -22.1448 -8.8686 -8.8686 -6.9592 -6.9592 -6.8226 -6.8226 -5.0658 -5.0658 1.2000 1.2000 3.4818 3.4818 4.0679 4.0679 4.1592 4.1592 4.9632 4.9632 8.1456 8.1456 9.1640 9.1640 10.3591 10.3591 k = 0.0250 0.0210 0.7778 ( 2930 PWs) bands (ev): -22.1448 -22.1448 -8.8687 -8.8687 -6.9591 -6.9591 -6.8232 -6.8232 -5.0643 -5.0643 1.1914 1.1914 3.4826 3.4826 4.0820 4.0820 4.1479 4.1479 4.9830 4.9830 8.1232 8.1232 9.1608 9.1608 10.3567 10.3567 k = 0.0375 0.0315 0.7778 ( 2926 PWs) bands (ev): -22.1448 -22.1448 -8.8687 -8.8687 -6.9590 -6.9590 -6.8241 -6.8241 -5.0619 -5.0619 1.1774 1.1774 3.4839 3.4839 4.1027 4.1027 4.1325 4.1325 5.0149 5.0149 8.0868 8.0868 9.1555 9.1555 10.3527 10.3527 k = 0.0500 0.0420 0.7778 ( 2926 PWs) bands (ev): -22.1448 -22.1448 -8.8688 -8.8688 -6.9589 -6.9589 -6.8253 -6.8253 -5.0587 -5.0587 1.1586 1.1586 3.4858 3.4858 4.0999 4.0999 4.1441 4.1441 5.0573 5.0573 8.0371 8.0371 9.1479 9.1479 10.3472 10.3472 k = 0.0625 0.0525 0.7778 ( 2922 PWs) bands (ev): -22.1448 -22.1448 -8.8689 -8.8689 -6.9588 -6.9588 -6.8269 -6.8269 -5.0546 -5.0546 1.1356 1.1356 3.4882 3.4882 4.0741 4.0741 4.1825 4.1825 5.1086 5.1086 7.9757 7.9757 9.1380 9.1380 10.3403 10.3403 k = 0.0750 0.0629 0.7778 ( 2924 PWs) bands (ev): -22.1448 -22.1448 -8.8690 -8.8690 -6.9586 -6.9586 -6.8287 -6.8287 -5.0499 -5.0499 1.1092 1.1092 3.4914 3.4914 4.0445 4.0445 4.2290 4.2290 5.1676 5.1676 7.9037 7.9037 9.1259 9.1259 10.3322 10.3322 k = 0.0875 0.0734 0.7778 ( 2924 PWs) bands (ev): -22.1448 -22.1448 -8.8691 -8.8691 -6.9585 -6.9585 -6.8307 -6.8307 -5.0446 -5.0446 1.0803 1.0803 3.4952 3.4952 4.0131 4.0131 4.2812 4.2812 5.2331 5.2331 7.8228 7.8228 9.1116 9.1116 10.3231 10.3231 k = 0.1000 0.0839 0.7778 ( 2916 PWs) bands (ev): -22.1448 -22.1448 -8.8692 -8.8692 -6.9582 -6.9582 -6.8329 -6.8329 -5.0389 -5.0389 1.0498 1.0498 3.4997 3.4997 3.9810 3.9810 4.3377 4.3377 5.3042 5.3042 7.7342 7.7342 9.0950 9.0950 10.3133 10.3133 k = 0.1125 0.0944 0.7778 ( 2926 PWs) bands (ev): -22.1448 -22.1448 -8.8694 -8.8694 -6.9580 -6.9580 -6.8352 -6.8352 -5.0328 -5.0328 1.0184 1.0184 3.5050 3.5050 3.9490 3.9490 4.3970 4.3970 5.3803 5.3803 7.6393 7.6393 9.0764 9.0764 10.3030 10.3030 k = 0.1250 0.1049 0.7778 ( 2908 PWs) bands (ev): -22.1448 -22.1448 -8.8695 -8.8695 -6.9578 -6.9578 -6.8376 -6.8376 -5.0266 -5.0266 0.9870 0.9870 3.5110 3.5110 3.9176 3.9176 4.4577 4.4577 5.4608 5.4608 7.5392 7.5392 9.0559 9.0559 10.2927 10.2927 k = 0.1375 0.1154 0.7778 ( 2908 PWs) bands (ev): -22.1448 -22.1448 -8.8696 -8.8696 -6.9575 -6.9575 -6.8399 -6.8399 -5.0204 -5.0204 0.9563 0.9563 3.5178 3.5178 3.8870 3.8870 4.5185 4.5185 5.5452 5.5452 7.4352 7.4352 9.0341 9.0341 10.2825 10.2825 k = 0.1500 0.1259 0.7778 ( 2908 PWs) bands (ev): -22.1448 -22.1448 -8.8698 -8.8698 -6.9572 -6.9572 -6.8423 -6.8423 -5.0143 -5.0143 0.9271 0.9271 3.5253 3.5253 3.8577 3.8577 4.5778 4.5778 5.6333 5.6333 7.3280 7.3280 9.0112 9.0112 10.2727 10.2727 k = 0.1625 0.1364 0.7778 ( 2908 PWs) bands (ev): -22.1448 -22.1448 -8.8699 -8.8699 -6.9570 -6.9570 -6.8445 -6.8445 -5.0086 -5.0086 0.8999 0.8999 3.5335 3.5335 3.8299 3.8299 4.6344 4.6344 5.7247 5.7247 7.2185 7.2185 8.9881 8.9881 10.2637 10.2637 k = 0.1750 0.1469 0.7778 ( 2922 PWs) bands (ev): -22.1448 -22.1448 -8.8700 -8.8700 -6.9567 -6.9567 -6.8465 -6.8465 -5.0032 -5.0032 0.8752 0.8752 3.5423 3.5423 3.8037 3.8037 4.6869 4.6869 5.8192 5.8192 7.1075 7.1075 8.9655 8.9655 10.2556 10.2556 k = 0.1875 0.1574 0.7778 ( 2924 PWs) bands (ev): -22.1448 -22.1448 -8.8701 -8.8701 -6.9565 -6.9565 -6.8483 -6.8483 -4.9985 -4.9985 0.8535 0.8535 3.5516 3.5516 3.7796 3.7796 4.7339 4.7339 5.9165 5.9165 6.9955 6.9955 8.9442 8.9442 10.2486 10.2486 k = 0.2000 0.1678 0.7778 ( 2920 PWs) bands (ev): -22.1448 -22.1448 -8.8702 -8.8702 -6.9563 -6.9563 -6.8499 -6.8499 -4.9944 -4.9944 0.8353 0.8353 3.5611 3.5611 3.7579 3.7579 4.7743 4.7743 6.0165 6.0165 6.8832 6.8832 8.9252 8.9252 10.2427 10.2427 k = 0.2125 0.1783 0.7778 ( 2922 PWs) bands (ev): -22.1448 -22.1448 -8.8703 -8.8703 -6.9561 -6.9561 -6.8511 -6.8511 -4.9912 -4.9912 0.8208 0.8208 3.5703 3.5703 3.7391 3.7391 4.8070 4.8070 6.1188 6.1188 6.7709 6.7709 8.9093 8.9093 10.2381 10.2381 k = 0.2250 0.1888 0.7778 ( 2928 PWs) bands (ev): -22.1448 -22.1448 -8.8704 -8.8704 -6.9560 -6.9560 -6.8520 -6.8520 -4.9888 -4.9888 0.8102 0.8102 3.5784 3.5784 3.7241 3.7241 4.8310 4.8310 6.2233 6.2233 6.6592 6.6592 8.8973 8.8973 10.2348 10.2348 k = 0.2375 0.1993 0.7778 ( 2932 PWs) bands (ev): -22.1448 -22.1448 -8.8704 -8.8704 -6.9559 -6.9559 -6.8526 -6.8526 -4.9873 -4.9873 0.8038 0.8038 3.5842 3.5842 3.7142 3.7142 4.8457 4.8457 6.3297 6.3297 6.5484 6.5484 8.8899 8.8899 10.2328 10.2328 k = 0.2500 0.2098 0.7778 ( 2924 PWs) bands (ev): -22.1448 -22.1448 -8.8704 -8.8704 -6.9559 -6.9559 -6.8528 -6.8528 -4.9868 -4.9868 0.8017 0.8017 3.5863 3.5863 3.7107 3.7107 4.8507 4.8507 6.4306 6.4306 6.4461 6.4461 8.8873 8.8873 10.2321 10.2321 Writing output data file BaSiC.save init_run : 2.35s CPU 13.30s WALL ( 1 calls) electrons : 223.66s CPU 228.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.35s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 223.64s CPU 228.36s WALL ( 1 calls) v_of_rho : 0.14s CPU 0.97s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.13s CPU 0.61s WALL ( 1 calls) newd : 0.30s CPU 0.57s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.11s WALL ( 341 calls) cegterg : 205.95s CPU 207.75s WALL ( 699 calls) Called by sum_band: Called by *egterg: h_psi : 120.33s CPU 126.13s WALL ( 12050 calls) s_psi : 9.13s CPU 10.13s WALL ( 12050 calls) g_psi : 0.15s CPU 0.27s WALL ( 11010 calls) cdiaghg : 50.91s CPU 48.53s WALL ( 11351 calls) cegterg:over : 15.16s CPU 12.75s WALL ( 11010 calls) cegterg:upda : 0.95s CPU 2.81s WALL ( 11010 calls) cegterg:last : 1.27s CPU 1.99s WALL ( 2072 calls) Called by h_psi: h_psi:vloc : 103.66s CPU 109.27s WALL ( 12050 calls) h_psi:vnl : 16.61s CPU 16.64s WALL ( 12050 calls) add_vuspsi : 3.49s CPU 6.55s WALL ( 12050 calls) General routines calbec : 13.08s CPU 9.99s WALL ( 12050 calls) fft : 0.30s CPU 1.25s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 97.25s CPU 101.64s WALL ( 637432 calls) interpolate : 0.08s CPU 0.09s WALL ( 4 calls) davcio : 0.02s CPU 0.80s WALL ( 682 calls) Parallel routines fft_scatter : 62.49s CPU 65.49s WALL ( 637455 calls) PWSCF : 4m13.10s CPU 5m23.48s WALL This run was terminated on: 2:42:40 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=