Program PWSCF v.5.4.0 starts on 28Mar2017 at 20:28:59 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Tl3SbS4.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 27 7 2642 1685 249 Max 38 28 8 2648 1711 261 Sum 2675 1993 565 190491 122211 18449 bravais-lattice index = 14 lattice parameter (alat) = 11.8769 a.u. unit-cell volume = 2995.5712 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.876928 celldm(2)= 1.012570 celldm(3)= 1.853142 celldm(4)= -0.080373 celldm(5)= -0.147982 celldm(6)= -0.240736 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.243762 0.982791 0.000000 ) a(3) = ( -0.274232 -0.221473 1.819308 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.248031 0.180928 ) b(2) = ( 0.000000 1.017511 0.123867 ) b(3) = ( 0.000000 0.000000 0.549659 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 203 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 -0.5087554 -0.0619333), wk = 0.0049261 k( 2) = ( 0.0000000 -0.4891879 -0.0595512), wk = 0.0049261 k( 3) = ( 0.0000000 -0.4696204 -0.0571692), wk = 0.0049261 k( 4) = ( 0.0000000 -0.4500529 -0.0547871), wk = 0.0049261 k( 5) = ( 0.0000000 -0.4304854 -0.0524051), wk = 0.0049261 k( 6) = ( 0.0000000 -0.4109178 -0.0500230), wk = 0.0049261 k( 7) = ( 0.0000000 -0.3913503 -0.0476410), wk = 0.0049261 k( 8) = ( 0.0000000 -0.3717828 -0.0452589), wk = 0.0049261 k( 9) = ( 0.0000000 -0.3522153 -0.0428769), wk = 0.0049261 k( 10) = ( 0.0000000 -0.3326478 -0.0404948), wk = 0.0049261 k( 11) = ( 0.0000000 -0.3130803 -0.0381128), wk = 0.0049261 k( 12) = ( 0.0000000 -0.2935127 -0.0357307), wk = 0.0049261 k( 13) = ( 0.0000000 -0.2739452 -0.0333487), wk = 0.0049261 k( 14) = ( 0.0000000 -0.2543777 -0.0309666), wk = 0.0049261 k( 15) = ( 0.0000000 -0.2348102 -0.0285846), wk = 0.0049261 k( 16) = ( 0.0000000 -0.2152427 -0.0262025), wk = 0.0049261 k( 17) = ( 0.0000000 -0.1956752 -0.0238205), wk = 0.0049261 k( 18) = ( 0.0000000 -0.1761076 -0.0214384), wk = 0.0049261 k( 19) = ( 0.0000000 -0.1565401 -0.0190564), wk = 0.0049261 k( 20) = ( 0.0000000 -0.1369726 -0.0166743), wk = 0.0049261 k( 21) = ( 0.0000000 -0.1174051 -0.0142923), wk = 0.0049261 k( 22) = ( 0.0000000 -0.0978376 -0.0119102), wk = 0.0049261 k( 23) = ( 0.0000000 -0.0782701 -0.0095282), wk = 0.0049261 k( 24) = ( 0.0000000 -0.0587026 -0.0071461), wk = 0.0049261 k( 25) = ( 0.0000000 -0.0391350 -0.0047641), wk = 0.0049261 k( 26) = ( 0.0000000 -0.0195675 -0.0023820), wk = 0.0049261 k( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 28) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 29) = ( 0.0185185 0.0045932 0.0033505), wk = 0.0049261 k( 30) = ( 0.0370370 0.0091863 0.0067010), wk = 0.0049261 k( 31) = ( 0.0555556 0.0137795 0.0100516), wk = 0.0049261 k( 32) = ( 0.0740741 0.0183726 0.0134021), wk = 0.0049261 k( 33) = ( 0.0925926 0.0229658 0.0167526), wk = 0.0049261 k( 34) = ( 0.1111111 0.0275590 0.0201031), wk = 0.0049261 k( 35) = ( 0.1296296 0.0321521 0.0234536), wk = 0.0049261 k( 36) = ( 0.1481482 0.0367453 0.0268042), wk = 0.0049261 k( 37) = ( 0.1666667 0.0413385 0.0301547), wk = 0.0049261 k( 38) = ( 0.1851852 0.0459316 0.0335052), wk = 0.0049261 k( 39) = ( 0.2037037 0.0505248 0.0368557), wk = 0.0049261 k( 40) = ( 0.2222222 0.0551179 0.0402062), wk = 0.0049261 k( 41) = ( 0.2407407 0.0597111 0.0435568), wk = 0.0049261 k( 42) = ( 0.2592593 0.0643043 0.0469073), wk = 0.0049261 k( 43) = ( 0.2777778 0.0688974 0.0502578), wk = 0.0049261 k( 44) = ( 0.2962963 0.0734906 0.0536083), wk = 0.0049261 k( 45) = ( 0.3148148 0.0780837 0.0569588), wk = 0.0049261 k( 46) = ( 0.3333333 0.0826769 0.0603094), wk = 0.0049261 k( 47) = ( 0.3518519 0.0872701 0.0636599), wk = 0.0049261 k( 48) = ( 0.3703704 0.0918632 0.0670104), wk = 0.0049261 k( 49) = ( 0.3888889 0.0964564 0.0703609), wk = 0.0049261 k( 50) = ( 0.4074074 0.1010496 0.0737114), wk = 0.0049261 k( 51) = ( 0.4259259 0.1056427 0.0770620), wk = 0.0049261 k( 52) = ( 0.4444444 0.1102359 0.0804125), wk = 0.0049261 k( 53) = ( 0.4629630 0.1148290 0.0837630), wk = 0.0049261 k( 54) = ( 0.4814815 0.1194222 0.0871135), wk = 0.0049261 k( 55) = ( 0.5000000 0.1240154 0.0904640), wk = 0.0049261 k( 56) = ( 0.5000000 -0.3847401 0.0285307), wk = 0.0049261 k( 57) = ( 0.4843750 -0.3727169 0.0276392), wk = 0.0049261 k( 58) = ( 0.4687500 -0.3606938 0.0267476), wk = 0.0049261 k( 59) = ( 0.4531250 -0.3486707 0.0258560), wk = 0.0049261 k( 60) = ( 0.4375000 -0.3366476 0.0249644), wk = 0.0049261 k( 61) = ( 0.4218750 -0.3246244 0.0240728), wk = 0.0049261 k( 62) = ( 0.4062500 -0.3126013 0.0231812), wk = 0.0049261 k( 63) = ( 0.3906250 -0.3005782 0.0222896), wk = 0.0049261 k( 64) = ( 0.3750000 -0.2885550 0.0213981), wk = 0.0049261 k( 65) = ( 0.3593750 -0.2765319 0.0205065), wk = 0.0049261 k( 66) = ( 0.3437500 -0.2645088 0.0196149), wk = 0.0049261 k( 67) = ( 0.3281250 -0.2524857 0.0187233), wk = 0.0049261 k( 68) = ( 0.3125000 -0.2404625 0.0178317), wk = 0.0049261 k( 69) = ( 0.2968750 -0.2284394 0.0169401), wk = 0.0049261 k( 70) = ( 0.2812500 -0.2164163 0.0160485), wk = 0.0049261 k( 71) = ( 0.2656250 -0.2043932 0.0151570), wk = 0.0049261 k( 72) = ( 0.2500000 -0.1923700 0.0142654), wk = 0.0049261 k( 73) = ( 0.2343750 -0.1803469 0.0133738), wk = 0.0049261 k( 74) = ( 0.2187500 -0.1683238 0.0124822), wk = 0.0049261 k( 75) = ( 0.2031250 -0.1563007 0.0115906), wk = 0.0049261 k( 76) = ( 0.1875000 -0.1442775 0.0106990), wk = 0.0049261 k( 77) = ( 0.1718750 -0.1322544 0.0098074), wk = 0.0049261 k( 78) = ( 0.1562500 -0.1202313 0.0089159), wk = 0.0049261 k( 79) = ( 0.1406250 -0.1082081 0.0080243), wk = 0.0049261 k( 80) = ( 0.1250000 -0.0961850 0.0071327), wk = 0.0049261 k( 81) = ( 0.1093750 -0.0841619 0.0062411), wk = 0.0049261 k( 82) = ( 0.0937500 -0.0721388 0.0053495), wk = 0.0049261 k( 83) = ( 0.0781250 -0.0601156 0.0044579), wk = 0.0049261 k( 84) = ( 0.0625000 -0.0480925 0.0035663), wk = 0.0049261 k( 85) = ( 0.0468750 -0.0360694 0.0026748), wk = 0.0049261 k( 86) = ( 0.0312500 -0.0240463 0.0017832), wk = 0.0049261 k( 87) = ( 0.0156250 -0.0120231 0.0008916), wk = 0.0049261 k( 88) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 90) = ( -0.0178571 -0.0044291 0.0065845), wk = 0.0049261 k( 91) = ( -0.0357143 -0.0088582 0.0131690), wk = 0.0049261 k( 92) = ( -0.0535714 -0.0132874 0.0197535), wk = 0.0049261 k( 93) = ( -0.0714286 -0.0177165 0.0263380), wk = 0.0049261 k( 94) = ( -0.0892857 -0.0221456 0.0329224), wk = 0.0049261 k( 95) = ( -0.1071429 -0.0265747 0.0395069), wk = 0.0049261 k( 96) = ( -0.1250000 -0.0310038 0.0460914), wk = 0.0049261 k( 97) = ( -0.1428571 -0.0354330 0.0526759), wk = 0.0049261 k( 98) = ( -0.1607143 -0.0398621 0.0592604), wk = 0.0049261 k( 99) = ( -0.1785714 -0.0442912 0.0658449), wk = 0.0049261 k( 100) = ( -0.1964286 -0.0487203 0.0724294), wk = 0.0049261 k( 101) = ( -0.2142857 -0.0531494 0.0790139), wk = 0.0049261 k( 102) = ( -0.2321429 -0.0575786 0.0855983), wk = 0.0049261 k( 103) = ( -0.2500000 -0.0620077 0.0921828), wk = 0.0049261 k( 104) = ( -0.2678571 -0.0664368 0.0987673), wk = 0.0049261 k( 105) = ( -0.2857143 -0.0708659 0.1053518), wk = 0.0049261 k( 106) = ( -0.3035714 -0.0752950 0.1119363), wk = 0.0049261 k( 107) = ( -0.3214286 -0.0797242 0.1185208), wk = 0.0049261 k( 108) = ( -0.3392857 -0.0841533 0.1251053), wk = 0.0049261 k( 109) = ( -0.3571429 -0.0885824 0.1316898), wk = 0.0049261 k( 110) = ( -0.3750000 -0.0930115 0.1382743), wk = 0.0049261 k( 111) = ( -0.3928571 -0.0974406 0.1448587), wk = 0.0049261 k( 112) = ( -0.4107143 -0.1018698 0.1514432), wk = 0.0049261 k( 113) = ( -0.4285714 -0.1062989 0.1580277), wk = 0.0049261 k( 114) = ( -0.4464286 -0.1107280 0.1646122), wk = 0.0049261 k( 115) = ( -0.4642857 -0.1151571 0.1711967), wk = 0.0049261 k( 116) = ( -0.4821429 -0.1195862 0.1777812), wk = 0.0049261 k( 117) = ( -0.5000000 -0.1240154 0.1843657), wk = 0.0049261 k( 118) = ( -0.5000000 -0.6327708 0.1224324), wk = 0.0049261 k( 119) = ( -0.4878049 -0.6173373 0.1194462), wk = 0.0049261 k( 120) = ( -0.4756098 -0.6019039 0.1164601), wk = 0.0049261 k( 121) = ( -0.4634146 -0.5864705 0.1134739), wk = 0.0049261 k( 122) = ( -0.4512195 -0.5710370 0.1104877), wk = 0.0049261 k( 123) = ( -0.4390244 -0.5556036 0.1075016), wk = 0.0049261 k( 124) = ( -0.4268293 -0.5401702 0.1045154), wk = 0.0049261 k( 125) = ( -0.4146341 -0.5247367 0.1015293), wk = 0.0049261 k( 126) = ( -0.4024390 -0.5093033 0.0985431), wk = 0.0049261 k( 127) = ( -0.3902439 -0.4938699 0.0955570), wk = 0.0049261 k( 128) = ( -0.3780488 -0.4784364 0.0925708), wk = 0.0049261 k( 129) = ( -0.3658537 -0.4630030 0.0895847), wk = 0.0049261 k( 130) = ( -0.3536585 -0.4475696 0.0865985), wk = 0.0049261 k( 131) = ( -0.3414634 -0.4321361 0.0836124), wk = 0.0049261 k( 132) = ( -0.3292683 -0.4167027 0.0806262), wk = 0.0049261 k( 133) = ( -0.3170732 -0.4012693 0.0776400), wk = 0.0049261 k( 134) = ( -0.3048781 -0.3858358 0.0746539), wk = 0.0049261 k( 135) = ( -0.2926829 -0.3704024 0.0716677), wk = 0.0049261 k( 136) = ( -0.2804878 -0.3549690 0.0686816), wk = 0.0049261 k( 137) = ( -0.2682927 -0.3395355 0.0656954), wk = 0.0049261 k( 138) = ( -0.2560976 -0.3241021 0.0627093), wk = 0.0049261 k( 139) = ( -0.2439024 -0.3086687 0.0597231), wk = 0.0049261 k( 140) = ( -0.2317073 -0.2932352 0.0567370), wk = 0.0049261 k( 141) = ( -0.2195122 -0.2778018 0.0537508), wk = 0.0049261 k( 142) = ( -0.2073171 -0.2623684 0.0507646), wk = 0.0049261 k( 143) = ( -0.1951219 -0.2469349 0.0477785), wk = 0.0049261 k( 144) = ( -0.1829268 -0.2315015 0.0447923), wk = 0.0049261 k( 145) = ( -0.1707317 -0.2160681 0.0418062), wk = 0.0049261 k( 146) = ( -0.1585366 -0.2006346 0.0388200), wk = 0.0049261 k( 147) = ( -0.1463415 -0.1852012 0.0358339), wk = 0.0049261 k( 148) = ( -0.1341463 -0.1697678 0.0328477), wk = 0.0049261 k( 149) = ( -0.1219512 -0.1543343 0.0298616), wk = 0.0049261 k( 150) = ( -0.1097561 -0.1389009 0.0268754), wk = 0.0049261 k( 151) = ( -0.0975610 -0.1234675 0.0238892), wk = 0.0049261 k( 152) = ( -0.0853658 -0.1080340 0.0209031), wk = 0.0049261 k( 153) = ( -0.0731707 -0.0926006 0.0179169), wk = 0.0049261 k( 154) = ( -0.0609756 -0.0771672 0.0149308), wk = 0.0049261 k( 155) = ( -0.0487805 -0.0617337 0.0119446), wk = 0.0049261 k( 156) = ( -0.0365854 -0.0463003 0.0089585), wk = 0.0049261 k( 157) = ( -0.0243902 -0.0308669 0.0059723), wk = 0.0049261 k( 158) = ( -0.0121951 -0.0154334 0.0029862), wk = 0.0049261 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 161) = ( 0.0000000 0.0000000 0.0196307), wk = 0.0049261 k( 162) = ( 0.0000000 0.0000000 0.0392614), wk = 0.0049261 k( 163) = ( 0.0000000 0.0000000 0.0588921), wk = 0.0049261 k( 164) = ( 0.0000000 0.0000000 0.0785228), wk = 0.0049261 k( 165) = ( 0.0000000 0.0000000 0.0981535), wk = 0.0049261 k( 166) = ( 0.0000000 0.0000000 0.1177842), wk = 0.0049261 k( 167) = ( 0.0000000 0.0000000 0.1374149), wk = 0.0049261 k( 168) = ( 0.0000000 0.0000000 0.1570455), wk = 0.0049261 k( 169) = ( 0.0000000 0.0000000 0.1766762), wk = 0.0049261 k( 170) = ( 0.0000000 0.0000000 0.1963069), wk = 0.0049261 k( 171) = ( 0.0000000 0.0000000 0.2159376), wk = 0.0049261 k( 172) = ( 0.0000000 0.0000000 0.2355683), wk = 0.0049261 k( 173) = ( 0.0000000 0.0000000 0.2551990), wk = 0.0049261 k( 174) = ( 0.0000000 0.0000000 0.2748297), wk = 0.0049261 k( 175) = ( 0.0000000 -0.5087554 0.2128964), wk = 0.0049261 k( 176) = ( 0.0000000 -0.4905856 0.2052930), wk = 0.0049261 k( 177) = ( 0.0000000 -0.4724157 0.1976895), wk = 0.0049261 k( 178) = ( 0.0000000 -0.4542459 0.1900861), wk = 0.0049261 k( 179) = ( 0.0000000 -0.4360761 0.1824826), wk = 0.0049261 k( 180) = ( 0.0000000 -0.4179062 0.1748792), wk = 0.0049261 k( 181) = ( 0.0000000 -0.3997364 0.1672757), wk = 0.0049261 k( 182) = ( 0.0000000 -0.3815666 0.1596723), wk = 0.0049261 k( 183) = ( 0.0000000 -0.3633967 0.1520689), wk = 0.0049261 k( 184) = ( 0.0000000 -0.3452269 0.1444654), wk = 0.0049261 k( 185) = ( 0.0000000 -0.3270571 0.1368620), wk = 0.0049261 k( 186) = ( 0.0000000 -0.3088872 0.1292585), wk = 0.0049261 k( 187) = ( 0.0000000 -0.2907174 0.1216551), wk = 0.0049261 k( 188) = ( 0.0000000 -0.2725475 0.1140516), wk = 0.0049261 k( 189) = ( 0.0000000 -0.2543777 0.1064482), wk = 0.0049261 k( 190) = ( 0.0000000 -0.2362079 0.0988448), wk = 0.0049261 k( 191) = ( 0.0000000 -0.2180380 0.0912413), wk = 0.0049261 k( 192) = ( 0.0000000 -0.1998682 0.0836379), wk = 0.0049261 k( 193) = ( 0.0000000 -0.1816984 0.0760344), wk = 0.0049261 k( 194) = ( 0.0000000 -0.1635285 0.0684310), wk = 0.0049261 k( 195) = ( 0.0000000 -0.1453587 0.0608275), wk = 0.0049261 k( 196) = ( 0.0000000 -0.1271889 0.0532241), wk = 0.0049261 k( 197) = ( 0.0000000 -0.1090190 0.0456207), wk = 0.0049261 k( 198) = ( 0.0000000 -0.0908492 0.0380172), wk = 0.0049261 k( 199) = ( 0.0000000 -0.0726793 0.0304138), wk = 0.0049261 k( 200) = ( 0.0000000 -0.0545095 0.0228103), wk = 0.0049261 k( 201) = ( 0.0000000 -0.0363397 0.0152069), wk = 0.0049261 k( 202) = ( 0.0000000 -0.0181698 0.0076034), wk = 0.0049261 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 cryst. coord. k( 1) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0049261 k( 2) = ( 0.0000000 -0.4807692 -0.0000000), wk = 0.0049261 k( 3) = ( 0.0000000 -0.4615385 -0.0000000), wk = 0.0049261 k( 4) = ( 0.0000000 -0.4423077 -0.0000000), wk = 0.0049261 k( 5) = ( 0.0000000 -0.4230769 0.0000000), wk = 0.0049261 k( 6) = ( 0.0000000 -0.4038462 0.0000000), wk = 0.0049261 k( 7) = ( 0.0000000 -0.3846154 -0.0000000), wk = 0.0049261 k( 8) = ( 0.0000000 -0.3653846 -0.0000000), wk = 0.0049261 k( 9) = ( 0.0000000 -0.3461538 -0.0000000), wk = 0.0049261 k( 10) = ( 0.0000000 -0.3269231 -0.0000000), wk = 0.0049261 k( 11) = ( 0.0000000 -0.3076923 -0.0000000), wk = 0.0049261 k( 12) = ( 0.0000000 -0.2884615 -0.0000000), wk = 0.0049261 k( 13) = ( 0.0000000 -0.2692308 0.0000000), wk = 0.0049261 k( 14) = ( 0.0000000 -0.2500000 -0.0000000), wk = 0.0049261 k( 15) = ( 0.0000000 -0.2307692 -0.0000000), wk = 0.0049261 k( 16) = ( 0.0000000 -0.2115385 0.0000000), wk = 0.0049261 k( 17) = ( 0.0000000 -0.1923077 -0.0000000), wk = 0.0049261 k( 18) = ( 0.0000000 -0.1730769 -0.0000000), wk = 0.0049261 k( 19) = ( 0.0000000 -0.1538461 -0.0000000), wk = 0.0049261 k( 20) = ( 0.0000000 -0.1346154 0.0000000), wk = 0.0049261 k( 21) = ( 0.0000000 -0.1153846 -0.0000000), wk = 0.0049261 k( 22) = ( 0.0000000 -0.0961538 -0.0000000), wk = 0.0049261 k( 23) = ( 0.0000000 -0.0769231 -0.0000000), wk = 0.0049261 k( 24) = ( 0.0000000 -0.0576923 -0.0000000), wk = 0.0049261 k( 25) = ( 0.0000000 -0.0384615 -0.0000000), wk = 0.0049261 k( 26) = ( 0.0000000 -0.0192308 -0.0000000), wk = 0.0049261 k( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 28) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 29) = ( 0.0185185 -0.0000000 0.0000000), wk = 0.0049261 k( 30) = ( 0.0370370 -0.0000000 0.0000000), wk = 0.0049261 k( 31) = ( 0.0555556 0.0000000 -0.0000000), wk = 0.0049261 k( 32) = ( 0.0740741 -0.0000000 -0.0000000), wk = 0.0049261 k( 33) = ( 0.0925926 -0.0000000 -0.0000000), wk = 0.0049261 k( 34) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0049261 k( 35) = ( 0.1296296 -0.0000000 -0.0000000), wk = 0.0049261 k( 36) = ( 0.1481482 0.0000000 -0.0000000), wk = 0.0049261 k( 37) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0049261 k( 38) = ( 0.1851852 -0.0000000 0.0000000), wk = 0.0049261 k( 39) = ( 0.2037037 -0.0000000 0.0000000), wk = 0.0049261 k( 40) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0049261 k( 41) = ( 0.2407407 -0.0000000 0.0000000), wk = 0.0049261 k( 42) = ( 0.2592593 -0.0000000 -0.0000000), wk = 0.0049261 k( 43) = ( 0.2777778 -0.0000000 0.0000000), wk = 0.0049261 k( 44) = ( 0.2962963 0.0000000 -0.0000000), wk = 0.0049261 k( 45) = ( 0.3148148 0.0000000 0.0000000), wk = 0.0049261 k( 46) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0049261 k( 47) = ( 0.3518519 0.0000000 -0.0000000), wk = 0.0049261 k( 48) = ( 0.3703704 0.0000000 0.0000000), wk = 0.0049261 k( 49) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0049261 k( 50) = ( 0.4074074 0.0000000 0.0000000), wk = 0.0049261 k( 51) = ( 0.4259259 0.0000000 -0.0000000), wk = 0.0049261 k( 52) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0049261 k( 53) = ( 0.4629630 -0.0000000 0.0000000), wk = 0.0049261 k( 54) = ( 0.4814815 -0.0000000 0.0000000), wk = 0.0049261 k( 55) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0049261 k( 56) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0049261 k( 57) = ( 0.4843750 -0.4843750 -0.0000000), wk = 0.0049261 k( 58) = ( 0.4687500 -0.4687500 0.0000000), wk = 0.0049261 k( 59) = ( 0.4531250 -0.4531250 -0.0000000), wk = 0.0049261 k( 60) = ( 0.4375000 -0.4375000 -0.0000000), wk = 0.0049261 k( 61) = ( 0.4218750 -0.4218750 0.0000000), wk = 0.0049261 k( 62) = ( 0.4062500 -0.4062500 0.0000000), wk = 0.0049261 k( 63) = ( 0.3906250 -0.3906250 -0.0000000), wk = 0.0049261 k( 64) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0049261 k( 65) = ( 0.3593750 -0.3593750 -0.0000000), wk = 0.0049261 k( 66) = ( 0.3437500 -0.3437500 -0.0000000), wk = 0.0049261 k( 67) = ( 0.3281250 -0.3281250 0.0000000), wk = 0.0049261 k( 68) = ( 0.3125000 -0.3125000 -0.0000000), wk = 0.0049261 k( 69) = ( 0.2968750 -0.2968750 -0.0000000), wk = 0.0049261 k( 70) = ( 0.2812500 -0.2812500 -0.0000000), wk = 0.0049261 k( 71) = ( 0.2656250 -0.2656250 -0.0000000), wk = 0.0049261 k( 72) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0049261 k( 73) = ( 0.2343750 -0.2343750 0.0000000), wk = 0.0049261 k( 74) = ( 0.2187500 -0.2187500 -0.0000000), wk = 0.0049261 k( 75) = ( 0.2031250 -0.2031250 0.0000000), wk = 0.0049261 k( 76) = ( 0.1875000 -0.1875000 0.0000000), wk = 0.0049261 k( 77) = ( 0.1718750 -0.1718750 -0.0000000), wk = 0.0049261 k( 78) = ( 0.1562500 -0.1562500 -0.0000000), wk = 0.0049261 k( 79) = ( 0.1406250 -0.1406250 -0.0000000), wk = 0.0049261 k( 80) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0049261 k( 81) = ( 0.1093750 -0.1093750 -0.0000000), wk = 0.0049261 k( 82) = ( 0.0937500 -0.0937500 0.0000000), wk = 0.0049261 k( 83) = ( 0.0781250 -0.0781250 -0.0000000), wk = 0.0049261 k( 84) = ( 0.0625000 -0.0625000 -0.0000000), wk = 0.0049261 k( 85) = ( 0.0468750 -0.0468750 0.0000000), wk = 0.0049261 k( 86) = ( 0.0312500 -0.0312500 -0.0000000), wk = 0.0049261 k( 87) = ( 0.0156250 -0.0156250 -0.0000000), wk = 0.0049261 k( 88) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 89) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 90) = ( -0.0178571 -0.0000000 0.0178571), wk = 0.0049261 k( 91) = ( -0.0357143 0.0000000 0.0357143), wk = 0.0049261 k( 92) = ( -0.0535714 0.0000000 0.0535714), wk = 0.0049261 k( 93) = ( -0.0714286 -0.0000000 0.0714286), wk = 0.0049261 k( 94) = ( -0.0892857 -0.0000000 0.0892857), wk = 0.0049261 k( 95) = ( -0.1071429 0.0000000 0.1071429), wk = 0.0049261 k( 96) = ( -0.1250000 0.0000000 0.1250000), wk = 0.0049261 k( 97) = ( -0.1428571 -0.0000000 0.1428571), wk = 0.0049261 k( 98) = ( -0.1607143 -0.0000000 0.1607143), wk = 0.0049261 k( 99) = ( -0.1785714 -0.0000000 0.1785714), wk = 0.0049261 k( 100) = ( -0.1964286 0.0000000 0.1964286), wk = 0.0049261 k( 101) = ( -0.2142857 0.0000000 0.2142857), wk = 0.0049261 k( 102) = ( -0.2321429 0.0000000 0.2321429), wk = 0.0049261 k( 103) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0049261 k( 104) = ( -0.2678571 -0.0000000 0.2678571), wk = 0.0049261 k( 105) = ( -0.2857143 -0.0000000 0.2857143), wk = 0.0049261 k( 106) = ( -0.3035714 0.0000000 0.3035714), wk = 0.0049261 k( 107) = ( -0.3214286 -0.0000000 0.3214286), wk = 0.0049261 k( 108) = ( -0.3392857 -0.0000000 0.3392857), wk = 0.0049261 k( 109) = ( -0.3571429 -0.0000000 0.3571429), wk = 0.0049261 k( 110) = ( -0.3750000 0.0000000 0.3750000), wk = 0.0049261 k( 111) = ( -0.3928571 0.0000000 0.3928571), wk = 0.0049261 k( 112) = ( -0.4107143 0.0000000 0.4107143), wk = 0.0049261 k( 113) = ( -0.4285714 0.0000000 0.4285714), wk = 0.0049261 k( 114) = ( -0.4464286 -0.0000000 0.4464286), wk = 0.0049261 k( 115) = ( -0.4642857 0.0000000 0.4642857), wk = 0.0049261 k( 116) = ( -0.4821429 0.0000000 0.4821429), wk = 0.0049261 k( 117) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0049261 k( 118) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0049261 k( 119) = ( -0.4878049 -0.4878049 0.4878049), wk = 0.0049261 k( 120) = ( -0.4756098 -0.4756098 0.4756098), wk = 0.0049261 k( 121) = ( -0.4634146 -0.4634146 0.4634146), wk = 0.0049261 k( 122) = ( -0.4512195 -0.4512195 0.4512195), wk = 0.0049261 k( 123) = ( -0.4390244 -0.4390244 0.4390244), wk = 0.0049261 k( 124) = ( -0.4268293 -0.4268293 0.4268293), wk = 0.0049261 k( 125) = ( -0.4146341 -0.4146341 0.4146341), wk = 0.0049261 k( 126) = ( -0.4024390 -0.4024390 0.4024390), wk = 0.0049261 k( 127) = ( -0.3902439 -0.3902439 0.3902439), wk = 0.0049261 k( 128) = ( -0.3780488 -0.3780488 0.3780488), wk = 0.0049261 k( 129) = ( -0.3658537 -0.3658537 0.3658537), wk = 0.0049261 k( 130) = ( -0.3536585 -0.3536585 0.3536585), wk = 0.0049261 k( 131) = ( -0.3414634 -0.3414634 0.3414634), wk = 0.0049261 k( 132) = ( -0.3292683 -0.3292683 0.3292683), wk = 0.0049261 k( 133) = ( -0.3170732 -0.3170732 0.3170732), wk = 0.0049261 k( 134) = ( -0.3048781 -0.3048781 0.3048781), wk = 0.0049261 k( 135) = ( -0.2926829 -0.2926829 0.2926829), wk = 0.0049261 k( 136) = ( -0.2804878 -0.2804878 0.2804878), wk = 0.0049261 k( 137) = ( -0.2682927 -0.2682927 0.2682927), wk = 0.0049261 k( 138) = ( -0.2560976 -0.2560976 0.2560976), wk = 0.0049261 k( 139) = ( -0.2439024 -0.2439024 0.2439024), wk = 0.0049261 k( 140) = ( -0.2317073 -0.2317073 0.2317073), wk = 0.0049261 k( 141) = ( -0.2195122 -0.2195122 0.2195122), wk = 0.0049261 k( 142) = ( -0.2073171 -0.2073171 0.2073171), wk = 0.0049261 k( 143) = ( -0.1951219 -0.1951219 0.1951219), wk = 0.0049261 k( 144) = ( -0.1829268 -0.1829268 0.1829268), wk = 0.0049261 k( 145) = ( -0.1707317 -0.1707317 0.1707317), wk = 0.0049261 k( 146) = ( -0.1585366 -0.1585366 0.1585366), wk = 0.0049261 k( 147) = ( -0.1463415 -0.1463415 0.1463415), wk = 0.0049261 k( 148) = ( -0.1341463 -0.1341463 0.1341463), wk = 0.0049261 k( 149) = ( -0.1219512 -0.1219512 0.1219512), wk = 0.0049261 k( 150) = ( -0.1097561 -0.1097561 0.1097561), wk = 0.0049261 k( 151) = ( -0.0975610 -0.0975610 0.0975610), wk = 0.0049261 k( 152) = ( -0.0853658 -0.0853658 0.0853658), wk = 0.0049261 k( 153) = ( -0.0731707 -0.0731707 0.0731707), wk = 0.0049261 k( 154) = ( -0.0609756 -0.0609756 0.0609756), wk = 0.0049261 k( 155) = ( -0.0487805 -0.0487805 0.0487805), wk = 0.0049261 k( 156) = ( -0.0365854 -0.0365854 0.0365854), wk = 0.0049261 k( 157) = ( -0.0243902 -0.0243902 0.0243902), wk = 0.0049261 k( 158) = ( -0.0121951 -0.0121951 0.0121951), wk = 0.0049261 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 161) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0049261 k( 162) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0049261 k( 163) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0049261 k( 164) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0049261 k( 165) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0049261 k( 166) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0049261 k( 167) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0049261 k( 168) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0049261 k( 169) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0049261 k( 170) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0049261 k( 171) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0049261 k( 172) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0049261 k( 173) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0049261 k( 174) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0049261 k( 175) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0049261 k( 176) = ( 0.0000000 -0.4821429 0.4821429), wk = 0.0049261 k( 177) = ( 0.0000000 -0.4642857 0.4642857), wk = 0.0049261 k( 178) = ( 0.0000000 -0.4464286 0.4464286), wk = 0.0049261 k( 179) = ( 0.0000000 -0.4285714 0.4285714), wk = 0.0049261 k( 180) = ( 0.0000000 -0.4107143 0.4107143), wk = 0.0049261 k( 181) = ( 0.0000000 -0.3928571 0.3928571), wk = 0.0049261 k( 182) = ( 0.0000000 -0.3750000 0.3750000), wk = 0.0049261 k( 183) = ( 0.0000000 -0.3571429 0.3571429), wk = 0.0049261 k( 184) = ( 0.0000000 -0.3392857 0.3392857), wk = 0.0049261 k( 185) = ( 0.0000000 -0.3214286 0.3214286), wk = 0.0049261 k( 186) = ( 0.0000000 -0.3035714 0.3035714), wk = 0.0049261 k( 187) = ( 0.0000000 -0.2857143 0.2857143), wk = 0.0049261 k( 188) = ( 0.0000000 -0.2678571 0.2678571), wk = 0.0049261 k( 189) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0049261 k( 190) = ( 0.0000000 -0.2321429 0.2321429), wk = 0.0049261 k( 191) = ( 0.0000000 -0.2142857 0.2142857), wk = 0.0049261 k( 192) = ( 0.0000000 -0.1964286 0.1964286), wk = 0.0049261 k( 193) = ( 0.0000000 -0.1785714 0.1785714), wk = 0.0049261 k( 194) = ( 0.0000000 -0.1607143 0.1607143), wk = 0.0049261 k( 195) = ( 0.0000000 -0.1428571 0.1428571), wk = 0.0049261 k( 196) = ( 0.0000000 -0.1250000 0.1250000), wk = 0.0049261 k( 197) = ( 0.0000000 -0.1071429 0.1071429), wk = 0.0049261 k( 198) = ( 0.0000000 -0.0892857 0.0892857), wk = 0.0049261 k( 199) = ( 0.0000000 -0.0714286 0.0714286), wk = 0.0049261 k( 200) = ( 0.0000000 -0.0535714 0.0535714), wk = 0.0049261 k( 201) = ( 0.0000000 -0.0357143 0.0357143), wk = 0.0049261 k( 202) = ( 0.0000000 -0.0178571 0.0178571), wk = 0.0049261 k( 203) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 Dense grid: 190491 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 122211 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 450, 164) NL pseudopotentials 1.87 Mb ( 225, 544) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2647) G-vector shells 0.02 Mb ( 2594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.50 Mb ( 450, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.72 Mb ( 544, 2, 164) The potential is recalculated from file : ./Tl3SbS4.save/charge-density.dat negative rho (up, down): 7.398E+01 0.000E+00 Starting wfc are 188 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 26.5 secs Computing kpt #: 2 total cpu time spent up to now is 49.0 secs Computing kpt #: 3 total cpu time spent up to now is 71.1 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 93.2 secs Computing kpt #: 5 total cpu time spent up to now is 114.5 secs Computing kpt #: 6 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 137.9 secs Computing kpt #: 7 total cpu time spent up to now is 159.7 secs Computing kpt #: 8 total cpu time spent up to now is 180.2 secs Computing kpt #: 9 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 201.7 secs Computing kpt #: 10 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 223.4 secs Computing kpt #: 11 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 245.7 secs Computing kpt #: 12 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 268.0 secs Computing kpt #: 13 total cpu time spent up to now is 288.6 secs Computing kpt #: 14 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 311.1 secs Computing kpt #: 15 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 335.9 secs Computing kpt #: 16 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 357.5 secs Computing kpt #: 17 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 378.7 secs Computing kpt #: 18 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 403.9 secs Computing kpt #: 19 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 426.3 secs Computing kpt #: 20 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 450.9 secs Computing kpt #: 21 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 477.0 secs Computing kpt #: 22 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 499.4 secs Computing kpt #: 23 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 522.3 secs Computing kpt #: 24 total cpu time spent up to now is 543.7 secs Computing kpt #: 25 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 564.8 secs Computing kpt #: 26 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 586.5 secs Computing kpt #: 27 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 607.6 secs Computing kpt #: 28 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 629.1 secs Computing kpt #: 29 total cpu time spent up to now is 650.2 secs Computing kpt #: 30 total cpu time spent up to now is 671.4 secs Computing kpt #: 31 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 691.8 secs Computing kpt #: 32 total cpu time spent up to now is 711.7 secs Computing kpt #: 33 total cpu time spent up to now is 731.2 secs Computing kpt #: 34 total cpu time spent up to now is 750.9 secs Computing kpt #: 35 total cpu time spent up to now is 770.8 secs Computing kpt #: 36 total cpu time spent up to now is 790.4 secs Computing kpt #: 37 total cpu time spent up to now is 810.4 secs Computing kpt #: 38 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 830.8 secs Computing kpt #: 39 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 851.2 secs Computing kpt #: 40 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 872.6 secs Computing kpt #: 41 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 892.9 secs Computing kpt #: 42 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 915.0 secs Computing kpt #: 43 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 935.1 secs Computing kpt #: 44 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 956.8 secs Computing kpt #: 45 total cpu time spent up to now is 976.8 secs Computing kpt #: 46 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 998.6 secs Computing kpt #: 47 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1018.8 secs Computing kpt #: 48 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1041.3 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1061.7 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1081.8 secs Computing kpt #: 51 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1103.8 secs Computing kpt #: 52 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1123.7 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1146.8 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1167.3 secs Computing kpt #: 55 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1187.4 secs Computing kpt #: 56 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1209.5 secs Computing kpt #: 57 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1229.8 secs Computing kpt #: 58 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1251.6 secs Computing kpt #: 59 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1272.4 secs Computing kpt #: 60 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1292.8 secs Computing kpt #: 61 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1314.1 secs Computing kpt #: 62 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1334.9 secs Computing kpt #: 63 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1355.6 secs Computing kpt #: 64 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1376.3 secs Computing kpt #: 65 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1396.3 secs Computing kpt #: 66 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1416.7 secs Computing kpt #: 67 total cpu time spent up to now is 1436.2 secs Computing kpt #: 68 total cpu time spent up to now is 1457.9 secs Computing kpt #: 69 total cpu time spent up to now is 1477.6 secs Computing kpt #: 70 total cpu time spent up to now is 1498.1 secs Computing kpt #: 71 total cpu time spent up to now is 1518.5 secs Computing kpt #: 72 total cpu time spent up to now is 1538.9 secs Computing kpt #: 73 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1559.1 secs Computing kpt #: 74 total cpu time spent up to now is 1578.3 secs Computing kpt #: 75 total cpu time spent up to now is 1597.9 secs Computing kpt #: 76 total cpu time spent up to now is 1617.3 secs Computing kpt #: 77 total cpu time spent up to now is 1637.2 secs Computing kpt #: 78 total cpu time spent up to now is 1657.1 secs Computing kpt #: 79 total cpu time spent up to now is 1676.6 secs Computing kpt #: 80 total cpu time spent up to now is 1696.1 secs Computing kpt #: 81 total cpu time spent up to now is 1715.6 secs Computing kpt #: 82 total cpu time spent up to now is 1735.7 secs Computing kpt #: 83 total cpu time spent up to now is 1755.9 secs Computing kpt #: 84 total cpu time spent up to now is 1775.9 secs Computing kpt #: 85 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1796.7 secs Computing kpt #: 86 total cpu time spent up to now is 1816.6 secs Computing kpt #: 87 total cpu time spent up to now is 1836.2 secs Computing kpt #: 88 total cpu time spent up to now is 1856.2 secs Computing kpt #: 89 total cpu time spent up to now is 1876.3 secs Computing kpt #: 90 total cpu time spent up to now is 1895.9 secs Computing kpt #: 91 total cpu time spent up to now is 1915.8 secs Computing kpt #: 92 total cpu time spent up to now is 1935.8 secs Computing kpt #: 93 total cpu time spent up to now is 1956.0 secs Computing kpt #: 94 total cpu time spent up to now is 1976.3 secs Computing kpt #: 95 total cpu time spent up to now is 1996.1 secs Computing kpt #: 96 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2016.7 secs Computing kpt #: 97 total cpu time spent up to now is 2036.6 secs Computing kpt #: 98 total cpu time spent up to now is 2056.7 secs Computing kpt #: 99 total cpu time spent up to now is 2076.2 secs Computing kpt #: 100 total cpu time spent up to now is 2095.9 secs Computing kpt #: 101 total cpu time spent up to now is 2115.3 secs Computing kpt #: 102 total cpu time spent up to now is 2135.8 secs Computing kpt #: 103 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2155.9 secs Computing kpt #: 104 total cpu time spent up to now is 2175.3 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2195.6 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2216.1 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2236.3 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2257.6 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2277.9 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2299.7 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2320.1 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2340.4 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2360.9 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2381.0 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2402.5 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2423.4 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2444.6 secs Computing kpt #: 118 total cpu time spent up to now is 2464.9 secs Computing kpt #: 119 total cpu time spent up to now is 2486.1 secs Computing kpt #: 120 total cpu time spent up to now is 2505.8 secs Computing kpt #: 121 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2526.0 secs Computing kpt #: 122 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2546.8 secs Computing kpt #: 123 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 2567.8 secs Computing kpt #: 124 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2588.1 secs Computing kpt #: 125 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2609.0 secs Computing kpt #: 126 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2629.9 secs Computing kpt #: 127 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2650.8 secs Computing kpt #: 128 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2672.2 secs Computing kpt #: 129 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2692.9 secs Computing kpt #: 130 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2714.9 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2735.6 secs Computing kpt #: 132 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2756.2 secs Computing kpt #: 133 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2777.3 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2797.8 secs Computing kpt #: 135 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2818.8 secs Computing kpt #: 136 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2839.0 secs Computing kpt #: 137 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2859.5 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2880.2 secs Computing kpt #: 139 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2900.6 secs Computing kpt #: 140 total cpu time spent up to now is 2920.1 secs Computing kpt #: 141 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 2940.8 secs Computing kpt #: 142 total cpu time spent up to now is 2961.0 secs Computing kpt #: 143 total cpu time spent up to now is 2980.6 secs Computing kpt #: 144 total cpu time spent up to now is 3000.5 secs Computing kpt #: 145 total cpu time spent up to now is 3020.4 secs Computing kpt #: 146 total cpu time spent up to now is 3039.9 secs Computing kpt #: 147 total cpu time spent up to now is 3059.7 secs Computing kpt #: 148 total cpu time spent up to now is 3079.3 secs Computing kpt #: 149 total cpu time spent up to now is 3098.9 secs Computing kpt #: 150 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3119.4 secs Computing kpt #: 151 total cpu time spent up to now is 3138.9 secs Computing kpt #: 152 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3159.8 secs Computing kpt #: 153 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3180.2 secs Computing kpt #: 154 total cpu time spent up to now is 3199.9 secs Computing kpt #: 155 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 3220.3 secs Computing kpt #: 156 total cpu time spent up to now is 3240.1 secs Computing kpt #: 157 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3261.2 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3281.7 secs Computing kpt #: 159 total cpu time spent up to now is 3301.5 secs Computing kpt #: 160 total cpu time spent up to now is 3321.1 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3341.6 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3362.2 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3383.3 secs Computing kpt #: 164 total cpu time spent up to now is 3403.3 secs Computing kpt #: 165 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3423.7 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3444.9 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3466.0 secs Computing kpt #: 168 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 3487.1 secs Computing kpt #: 169 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3507.5 secs Computing kpt #: 170 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3528.5 secs Computing kpt #: 171 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 3549.3 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3570.4 secs Computing kpt #: 173 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3591.1 secs Computing kpt #: 174 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3612.0 secs Computing kpt #: 175 total cpu time spent up to now is 3632.0 secs Computing kpt #: 176 total cpu time spent up to now is 3650.2 secs Computing kpt #: 177 total cpu time spent up to now is 3670.0 secs Computing kpt #: 178 total cpu time spent up to now is 3689.8 secs Computing kpt #: 179 total cpu time spent up to now is 3709.7 secs Computing kpt #: 180 total cpu time spent up to now is 3729.5 secs Computing kpt #: 181 total cpu time spent up to now is 3749.6 secs Computing kpt #: 182 total cpu time spent up to now is 3769.9 secs Computing kpt #: 183 total cpu time spent up to now is 3789.8 secs Computing kpt #: 184 total cpu time spent up to now is 3809.5 secs Computing kpt #: 185 total cpu time spent up to now is 3829.5 secs Computing kpt #: 186 total cpu time spent up to now is 3850.0 secs Computing kpt #: 187 total cpu time spent up to now is 3869.7 secs Computing kpt #: 188 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 3890.4 secs Computing kpt #: 189 c_bands: 3 eigenvalues not converged total cpu time spent up to now is 3911.1 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3931.6 secs Computing kpt #: 191 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3952.2 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3972.9 secs Computing kpt #: 193 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 3993.4 secs Computing kpt #: 194 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 4014.5 secs Computing kpt #: 195 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 4035.1 secs Computing kpt #: 196 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 4055.8 secs Computing kpt #: 197 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 4076.7 secs Computing kpt #: 198 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 4097.2 secs Computing kpt #: 199 total cpu time spent up to now is 4116.9 secs Computing kpt #: 200 total cpu time spent up to now is 4136.8 secs Computing kpt #: 201 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 4158.2 secs Computing kpt #: 202 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 4179.0 secs Computing kpt #: 203 total cpu time spent up to now is 4199.0 secs ethr = 7.35E-09, avg # of iterations =112.7 total cpu time spent up to now is 4199.0 secs End of band structure calculation k = 0.0000-0.5088-0.0619 ( 15282 PWs) bands (ev): ************************************************************************ ************************************-149.3234-149.3234-147.8860-147.8860 -137.1559-137.1559-129.2767-129.2767-128.5407-128.5407-112.9150-112.9150 -35.8671 -35.8671 -31.0247 -31.0247 -28.3355 -28.3355 -26.0785 -26.0785 -23.7408 -23.7408 -21.5105 -21.5105 -17.8254 -17.8254 -16.9699 -16.9699 -14.6491 -14.6491 -14.4229 -14.4229 -13.3485 -13.3485 -12.3209 -12.3209 -11.5563 -11.5563 -11.4696 -11.4696 -10.8475 -10.8475 -10.5216 -10.5216 -10.3174 -10.3174 -10.0390 -10.0390 -9.9584 -9.9584 -9.6086 -9.6086 -8.9240 -8.9240 -8.2038 -8.2038 -8.0471 -8.0471 -7.6647 -7.6647 -7.4935 -7.4935 -7.2180 -7.2180 -5.4924 -5.4924 -4.7918 -4.7918 -3.6325 -3.6325 -2.0449 -2.0449 -1.7165 -1.7165 -1.2706 -1.2706 -0.8630 -0.8630 -0.4544 -0.4544 -0.1872 -0.1872 0.0327 0.0327 0.2240 0.2240 0.3806 0.3806 0.5532 0.5532 0.8355 0.8355 1.0168 1.0168 1.1051 1.1051 1.2299 1.2299 1.6377 1.6377 1.8957 1.8957 2.0016 2.0016 2.3197 2.3197 2.4646 2.4646 2.5830 2.5830 2.7333 2.7333 2.8718 2.8718 3.0339 3.0339 4.3743 4.3743 4.7070 4.7070 5.2562 5.2562 5.5337 5.5337 5.7879 5.7879 6.0071 6.0071 6.2294 6.2294 6.4552 6.4552 6.6188 6.6188 6.9034 6.9034 7.0408 7.0408 7.4208 7.4208 7.5437 7.5437 7.8002 7.8002 7.8472 7.8472 8.0312 8.0312 8.1609 8.1609 8.2953 8.2953 k = 0.0000-0.4892-0.0596 ( 15281 PWs) bands (ev): ************************************************************************ ************************************-149.3241-149.3235-147.8860-147.8856 -137.1563-137.1560-129.2760-129.2758-128.5409-128.5399-112.9157-112.9144 -35.8671 -35.8671 -31.0243 -31.0234 -28.3362 -28.3350 -26.0783 -26.0777 -23.7404 -23.7392 -21.5111 -21.5095 -17.8257 -17.8255 -16.9698 -16.9685 -14.6497 -14.6493 -14.4232 -14.4230 -13.3486 -13.3483 -12.3210 -12.3204 -11.5568 -11.5556 -11.4707 -11.4688 -10.8480 -10.8474 -10.5223 -10.5211 -10.3191 -10.3150 -10.0386 -10.0361 -9.9608 -9.9569 -9.6088 -9.6077 -8.9243 -8.9236 -8.2039 -8.2030 -8.0474 -8.0468 -7.6650 -7.6631 -7.4954 -7.4914 -7.2214 -7.2145 -5.4942 -5.4908 -4.7923 -4.7913 -3.6335 -3.6315 -2.0485 -2.0411 -1.7196 -1.7146 -1.2771 -1.2680 -0.8643 -0.8614 -0.4606 -0.4514 -0.1914 -0.1814 0.0306 0.0350 0.2134 0.2296 0.3747 0.3895 0.5523 0.5547 0.8334 0.8400 1.0098 1.0226 1.1013 1.1102 1.2285 1.2317 1.6345 1.6419 1.8910 1.9025 1.9997 2.0036 2.3118 2.3280 2.4622 2.4671 2.5782 2.5880 2.7303 2.7363 2.8697 2.8742 3.0289 3.0390 4.3695 4.3805 4.7004 4.7119 5.2532 5.2588 5.5297 5.5377 5.7830 5.7930 6.0033 6.0113 6.2225 6.2382 6.4463 6.4660 6.6120 6.6279 6.9013 6.9064 7.0383 7.0457 7.4125 7.4286 7.5389 7.5493 7.7844 7.8123 7.8402 7.8573 8.0206 8.0429 8.1587 8.1653 8.2922 8.2995 k = 0.0000-0.4696-0.0572 ( 15287 PWs) bands (ev): ************************************************************************ ************************************-149.3277-149.3272-147.8901-147.8897 -137.1587-137.1579-129.2784-129.2779-128.5428-128.5417-112.9171-112.9153 -35.8671 -35.8671 -31.0288 -31.0281 -28.3400 -28.3394 -26.0828 -26.0819 -23.7435 -23.7421 -21.5142 -21.5127 -17.8277 -17.8275 -16.9725 -16.9713 -14.6516 -14.6514 -14.4249 -14.4246 -13.3506 -13.3503 -12.3232 -12.3218 -11.5593 -11.5569 -11.4728 -11.4693 -10.8493 -10.8484 -10.5232 -10.5210 -10.3203 -10.3128 -10.0404 -10.0368 -9.9630 -9.9567 -9.6092 -9.6073 -8.9246 -8.9232 -8.2035 -8.2020 -8.0476 -8.0464 -7.6669 -7.6640 -7.4974 -7.4900 -7.2254 -7.2119 -5.4959 -5.4899 -4.7929 -4.7908 -3.6347 -3.6307 -2.0521 -2.0373 -1.7239 -1.7142 -1.2874 -1.2695 -0.8657 -0.8599 -0.4697 -0.4521 -0.1938 -0.1744 0.0288 0.0371 0.1989 0.2295 0.3725 0.4005 0.5521 0.5563 0.8339 0.8462 1.0023 1.0262 1.0995 1.1164 1.2275 1.2340 1.6322 1.6468 1.8885 1.9111 1.9981 2.0056 2.3044 2.3368 2.4595 2.4694 2.5736 2.5929 2.7272 2.7393 2.8681 2.8768 3.0241 3.0442 4.3661 4.3881 4.6920 4.7148 5.2490 5.2602 5.5260 5.5418 5.7779 5.7977 5.9995 6.0153 6.2176 6.2484 6.4391 6.4781 6.6076 6.6392 6.8999 6.9095 7.0377 7.0525 7.4040 7.4350 7.5347 7.5558 7.7671 7.8174 7.8369 7.8697 8.0121 8.0545 8.1581 8.1718 8.2902 8.3052 k = 0.0000-0.4501-0.0548 ( 15279 PWs) bands (ev): ************************************************************************ ************************************-149.3249-149.3230-147.8862-147.8852 -137.1576-137.1553-129.2777-129.2764-128.5401-128.5390-112.9151-112.9129 -35.8671 -35.8671 -31.0254 -31.0228 -28.3355 -28.3332 -26.0765 -26.0737 -23.7385 -23.7373 -21.5112 -21.5098 -17.8243 -17.8238 -16.9696 -16.9679 -14.6491 -14.6474 -14.4219 -14.4214 -13.3493 -13.3489 -12.3229 -12.3210 -11.5581 -11.5552 -11.4738 -11.4687 -10.8486 -10.8465 -10.5244 -10.5211 -10.3203 -10.3093 -10.0390 -10.0333 -9.9636 -9.9543 -9.6088 -9.6061 -8.9247 -8.9227 -8.2023 -8.2000 -8.0478 -8.0460 -7.6658 -7.6618 -7.4982 -7.4877 -7.2268 -7.2069 -5.4964 -5.4875 -4.7934 -4.7904 -3.6359 -3.6300 -2.0554 -2.0334 -1.7291 -1.7148 -1.3010 -1.2748 -0.8670 -0.8584 -0.4807 -0.4558 -0.1946 -0.1666 0.0269 0.0384 0.1821 0.2248 0.3741 0.4132 0.5532 0.5583 0.8368 0.8536 0.9953 1.0273 1.1003 1.1234 1.2270 1.2366 1.6311 1.6526 1.8885 1.9215 1.9973 2.0082 2.2986 2.3461 2.4571 2.4720 2.5695 2.5979 2.7242 2.7425 2.8670 2.8799 3.0196 3.0495 4.3644 4.3973 4.6825 4.7161 5.2454 5.2617 5.5238 5.5474 5.7736 5.8023 5.9966 6.0201 6.2150 6.2604 6.4352 6.4913 6.6064 6.6535 6.9000 6.9137 7.0392 7.0613 7.3963 7.4403 7.5318 7.5638 7.7498 7.8148 7.8387 7.8840 8.0069 8.0656 8.1598 8.1805 8.2893 8.3128 k = 0.0000-0.4305-0.0524 ( 15277 PWs) bands (ev): ************************************************************************ ************************************-149.3250-149.3218-147.8861-147.8842 -137.1572-137.1535-129.2796-129.2782-128.5416-128.5414-112.9140-112.9116 -35.8671 -35.8670 -31.0240 -31.0198 -28.3345 -28.3314 -26.0774 -26.0730 -23.7375 -23.7368 -21.5099 -21.5088 -17.8245 -17.8237 -16.9683 -16.9665 -14.6493 -14.6460 -14.4205 -14.4200 -13.3481 -13.3477 -12.3226 -12.3203 -11.5583 -11.5543 -11.4756 -11.4689 -10.8482 -10.8447 -10.5258 -10.5215 -10.3196 -10.3054 -10.0406 -10.0323 -9.9646 -9.9523 -9.6087 -9.6052 -8.9249 -8.9224 -8.2007 -8.1978 -8.0479 -8.0456 -7.6664 -7.6621 -7.4995 -7.4863 -7.2283 -7.2022 -5.4966 -5.4854 -4.7938 -4.7899 -3.6371 -3.6295 -2.0584 -2.0295 -1.7355 -1.7171 -1.3174 -1.2834 -0.8687 -0.8571 -0.4929 -0.4621 -0.1944 -0.1586 0.0233 0.0374 0.1647 0.2173 0.3781 0.4270 0.5557 0.5611 0.8408 0.8613 0.9892 1.0257 1.1035 1.1311 1.2268 1.2396 1.6308 1.6584 1.8910 1.9330 1.9972 2.0110 2.2935 2.3550 2.4547 2.4743 2.5659 2.6024 2.7209 2.7456 2.8664 2.8831 3.0154 3.0547 4.3641 4.4077 4.6715 4.7154 5.2412 5.2618 5.5216 5.5527 5.7695 5.8063 5.9942 6.0247 6.2151 6.2727 6.4342 6.5050 6.6078 6.6699 6.9016 6.9176 7.0425 7.0722 7.3894 7.4438 7.5294 7.5731 7.7334 7.8086 7.8416 7.8979 8.0056 8.0758 8.1636 8.1907 8.2891 8.3222 k = 0.0000-0.4109-0.0500 ( 15282 PWs) bands (ev): ************************************************************************ ************************************-149.3297-149.3256-147.8915-147.8891 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6.2850 6.4352 6.5177 6.6112 6.6884 6.9043 6.9218 7.0467 7.0846 7.3828 7.4445 7.5276 7.5831 7.7184 7.8012 7.8437 7.9098 8.0078 8.0852 8.1693 8.2015 8.2899 8.3335 k = 0.0000-0.3914-0.0476 ( 15278 PWs) bands (ev): ************************************************************************ ************************************-149.3291-149.3264-147.8915-147.8898 -137.1587-137.1547-129.2811-129.2783-128.5401-128.5394-112.9149-112.9123 -35.8671 -35.8671 -31.0257 -31.0219 -28.3367 -28.3338 -26.0792 -26.0747 -23.7392 -23.7374 -21.5094 -21.5084 -17.8253 -17.8245 -16.9696 -16.9678 -14.6513 -14.6486 -14.4221 -14.4213 -13.3490 -13.3487 -12.3218 -12.3186 -11.5622 -11.5565 -11.4811 -11.4715 -10.8479 -10.8443 -10.5292 -10.5231 -10.3167 -10.2959 -10.0426 -10.0298 -9.9660 -9.9490 -9.6076 -9.6027 -8.9250 -8.9214 -8.1961 -8.1920 -8.0479 -8.0447 -7.6683 -7.6622 -7.5031 -7.4831 -7.2341 -7.1961 -5.4989 -5.4828 -4.7947 -4.7892 -3.6397 -3.6289 -2.0640 -2.0221 -1.7526 -1.7281 -1.3547 -1.3087 -0.8739 -0.8560 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************************************************************************ ************************************-149.3266-149.3231-147.8910-147.8876 -137.1567-137.1527-129.2814-129.2774-128.5422-128.5397-112.9126-112.9108 -35.8670 -35.8670 -31.0217 -31.0174 -28.3328 -28.3285 -26.0751 -26.0706 -23.7387 -23.7344 -21.5084 -21.5054 -17.8234 -17.8224 -16.9687 -16.9670 -14.6483 -14.6467 -14.4192 -14.4181 -13.3482 -13.3476 -12.3216 -12.3180 -11.5638 -11.5561 -11.4861 -11.4738 -10.8463 -10.8428 -10.5330 -10.5255 -10.3112 -10.2851 -10.0437 -10.0264 -9.9684 -9.9463 -9.6058 -9.5994 -8.9248 -8.9204 -8.1899 -8.1848 -8.0476 -8.0436 -7.6713 -7.6626 -7.5044 -7.4800 -7.2346 -7.1882 -5.4998 -5.4799 -4.7954 -4.7886 -3.6422 -3.6288 -2.0685 -2.0153 -1.7758 -1.7491 -1.3917 -1.3401 -0.8833 -0.8580 -0.5386 -0.4977 -0.1942 -0.1316 -0.0277 -0.0058 0.1285 0.1968 0.3952 0.4763 0.5799 0.5952 0.8458 0.8861 0.9834 1.0143 1.1303 1.1653 1.2278 1.2522 1.6355 1.6787 1.9249 1.9694 2.0126 2.0387 2.2858 2.3876 2.4467 2.4799 2.5595 2.6160 2.7068 2.7580 2.8691 2.8971 3.0049 3.0752 4.3715 4.4571 4.6191 4.6927 5.2251 5.2574 5.5187 5.5779 5.7560 5.8132 5.9895 6.0394 6.2320 6.3236 6.4553 6.5558 6.6402 6.7549 6.9232 6.9419 7.0645 7.1304 7.3733 7.4382 7.5273 7.6151 7.6903 7.7847 7.8485 7.9339 8.0322 8.1107 8.1998 8.2320 8.3036 8.3801 k = 0.0000-0.3326-0.0405 ( 15271 PWs) bands (ev): ************************************************************************ ************************************-149.3262-149.3208-147.8903-147.8854 -137.1580-137.1515-129.2798-129.2742-128.5410-128.5386-112.9125-112.9103 -35.8670 -35.8670 -31.0226 -31.0151 -28.3331 -28.3261 -26.0747 -26.0675 -23.7375 -23.7323 -21.5080 -21.5047 -17.8242 -17.8224 -16.9689 -16.9657 -14.6489 -14.6452 -14.4201 -14.4186 -13.3483 -13.3475 -12.3214 -12.3175 -11.5653 -11.5577 -11.4890 -11.4754 -10.8474 -10.8422 -10.5351 -10.5271 -10.3077 -10.2796 -10.0437 -10.0239 -9.9689 -9.9452 -9.6045 -9.5976 -8.9247 -8.9199 -8.1862 -8.1807 -8.0473 -8.0430 -7.6720 -7.6633 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************************************************************************ ************************************-149.3283-149.3228-147.8929-147.8880 -137.1571-137.1542-129.2774-129.2746-128.5332-128.5323-112.9132-112.9127 -35.8670 -35.8670 -31.0166 -31.0110 -28.3272 -28.3218 -26.0705 -26.0664 -23.7328 -23.7303 -21.5041 -21.5030 -17.8200 -17.8185 -16.9686 -16.9665 -14.6469 -14.6431 -14.4177 -14.4164 -13.3461 -13.3455 -12.3160 -12.3117 -11.5772 -11.5681 -11.5018 -11.4895 -10.8436 -10.8390 -10.5491 -10.5412 -10.2728 -10.2408 -10.0456 -10.0204 -9.9683 -9.9415 -9.5926 -9.5845 -8.9227 -8.9180 -8.1564 -8.1511 -8.0428 -8.0382 -7.6785 -7.6691 -7.5010 -7.4767 -7.2264 -7.1756 -5.5019 -5.4785 -4.7952 -4.7883 -3.6486 -3.6336 -2.0922 -2.0014 -1.9497 -1.8926 -1.4591 -1.4351 -0.9691 -0.9226 -0.5775 -0.5481 -0.2630 -0.2172 -0.0812 -0.0193 0.1444 0.1937 0.3467 0.4562 0.6486 0.6745 0.8747 0.8925 1.0343 1.0587 1.1923 1.2217 1.2382 1.2704 1.6522 1.6840 1.9660 1.9897 2.1289 2.1919 2.3363 2.4281 2.4374 2.4826 2.5678 2.6107 2.6961 2.7617 2.8982 2.9248 3.0377 3.1086 4.3718 4.4952 4.5648 4.6014 5.2016 5.2435 5.5405 5.6224 5.7380 5.7908 6.0011 6.0474 6.2887 6.3833 6.5561 6.6388 6.7857 6.8934 7.0322 7.0694 7.1350 7.2402 7.4098 7.4711 7.5897 7.6551 7.7449 7.8448 7.8701 7.9544 8.0809 8.1426 8.2556 8.3094 8.4082 8.4659 k = 0.0000-0.1761-0.0214 ( 15266 PWs) bands (ev): ************************************************************************ ************************************-149.3299-149.3228-147.8935-147.8874 -137.1582-137.1541-129.2806-129.2768-128.5351-128.5346-112.9133-112.9129 -35.8670 -35.8670 -31.0178 -31.0100 -28.3273 -28.3199 -26.0725 -26.0670 -23.7349 -23.7312 -21.5049 -21.5030 -17.8196 -17.8177 -16.9688 -16.9662 -14.6456 -14.6404 -14.4168 -14.4153 -13.3462 -13.3457 -12.3165 -12.3123 -11.5787 -11.5707 -11.5026 -11.4908 -10.8434 -10.8387 -10.5508 -10.5433 -10.2675 -10.2366 -10.0471 -10.0222 -9.9683 -9.9429 -9.5907 -9.5830 -8.9224 -8.9180 -8.1525 -8.1476 -8.0418 -8.0375 -7.6797 -7.6713 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8.2588 8.3464 8.4117 8.4889 k = 0.0000-0.1370-0.0167 ( 15267 PWs) bands (ev): ************************************************************************ ************************************-149.3290-149.3249-147.8920-147.8885 -137.1598-137.1566-129.2805-129.2773-128.5364-128.5350-112.9152-112.9147 -35.8671 -35.8671 -31.0191 -31.0135 -28.3290 -28.3234 -26.0733 -26.0690 -23.7343 -23.7315 -21.5043 -21.5027 -17.8196 -17.8182 -16.9686 -16.9657 -14.6454 -14.6413 -14.4178 -14.4164 -13.3457 -13.3452 -12.3170 -12.3134 -11.5824 -11.5756 -11.5050 -11.4953 -10.8420 -10.8380 -10.5535 -10.5472 -10.2572 -10.2305 -10.0485 -10.0277 -9.9646 -9.9441 -9.5869 -9.5803 -8.9217 -8.9180 -8.1455 -8.1414 -8.0399 -8.0362 -7.6817 -7.6752 -7.4988 -7.4792 -7.2183 -7.1777 -5.5009 -5.4819 -4.7940 -4.7888 -3.6486 -3.6366 -2.1106 -2.0386 -1.9841 -1.9316 -1.4625 -1.4458 -1.0051 -0.9656 -0.5804 -0.5579 -0.2859 -0.2492 -0.0620 0.0185 0.1226 0.1888 0.3247 0.4163 0.6600 0.6775 0.9001 0.9052 1.0554 1.0757 1.2100 1.2286 1.2525 1.2743 1.6577 1.6801 1.9690 1.9890 2.1850 2.2340 2.3654 2.4253 2.4411 2.4902 2.5684 2.5975 2.7021 2.7536 2.9114 2.9325 3.0671 3.1172 4.3598 4.4576 4.5754 4.5828 5.2039 5.2417 5.5560 5.6238 5.7355 5.7798 6.0004 6.0418 6.3073 6.3836 6.5946 6.6622 6.8203 6.8983 7.0825 7.1035 7.1969 7.2402 7.4512 7.5107 7.6512 7.6892 7.7810 7.8640 7.9109 7.9596 8.0632 8.1511 8.2600 8.3610 8.4188 8.4984 k = 0.0000-0.1174-0.0143 ( 15265 PWs) bands (ev): ************************************************************************ ************************************-149.3254-149.3222-147.8909-147.8877 -137.1578-137.1560-129.2813-129.2781-128.5376-128.5367-112.9147-112.9140 -35.8671 -35.8671 -31.0190 -31.0141 -28.3273 -28.3223 -26.0727 -26.0688 -23.7350 -23.7307 -21.5035 -21.5018 -17.8185 -17.8172 -16.9676 -16.9644 -14.6433 -14.6402 -14.4167 -14.4156 -13.3440 -13.3436 -12.3163 -12.3131 -11.5836 -11.5779 -11.5053 -11.4969 -10.8398 -10.8362 -10.5545 -10.5490 -10.2522 -10.2282 -10.0490 -10.0295 -9.9620 -9.9439 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6.3785 6.6186 6.6725 6.8321 6.8902 7.0951 7.1448 7.2139 7.2444 7.4825 7.5269 7.6933 7.7171 7.8147 7.8710 7.9243 7.9806 8.0555 8.1443 8.2670 8.3697 8.4485 8.5138 k = 0.0000-0.0783-0.0095 ( 15283 PWs) bands (ev): ************************************************************************ ************************************-149.3326-149.3321-147.8977-147.8969 -137.1630-137.1611-129.2874-129.2855-128.5425-128.5420-112.9183-112.9182 -35.8673 -35.8673 -31.0290 -31.0271 -28.3383 -28.3366 -26.0829 -26.0801 -23.7424 -23.7398 -21.5144 -21.5123 -17.8254 -17.8248 -16.9746 -16.9725 -14.6477 -14.6463 -14.4225 -14.4219 -13.3518 -13.3516 -12.3213 -12.3191 -11.5873 -11.5832 -11.5087 -11.5029 -10.8453 -10.8427 -10.5561 -10.5523 -10.2437 -10.2263 -10.0526 -10.0369 -9.9627 -9.9498 -9.5821 -9.5779 -8.9207 -8.9184 -8.1379 -8.1355 -8.0372 -8.0348 -7.6857 -7.6818 -7.4956 -7.4840 -7.2110 -7.1859 -5.5005 -5.4888 -4.7927 -4.7895 -3.6473 -3.6399 -2.1288 -2.0934 -1.9818 -1.9553 -1.4617 -1.4507 -1.0299 -1.0048 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************************************************************************ ************************************-149.3304-149.3295-147.8958-147.8949 -137.1619-137.1601-129.2872-129.2860-128.5434-128.5428-112.9182-112.9175 -35.8673 -35.8673 -31.0298 -31.0282 -28.3381 -28.3368 -26.0830 -26.0810 -23.7438 -23.7420 -21.5154 -21.5137 -17.8249 -17.8247 -16.9741 -16.9733 -14.6457 -14.6439 -14.4214 -14.4211 -13.3511 -13.3510 -12.3216 -12.3205 -11.5884 -11.5857 -11.5078 -11.5049 -10.8438 -10.8415 -10.5566 -10.5546 -10.2358 -10.2268 -10.0522 -10.0427 -9.9595 -9.9531 -9.5795 -9.5774 -8.9200 -8.9188 -8.1347 -8.1335 -8.0357 -8.0345 -7.6865 -7.6845 -7.4921 -7.4867 -7.2036 -7.1908 -5.4980 -5.4920 -4.7918 -4.7901 -3.6459 -3.6421 -2.1346 -2.1181 -1.9777 -1.9652 -1.4594 -1.4534 -1.0367 -1.0238 -0.5775 -0.5704 -0.2931 -0.2802 -0.0093 0.0460 0.1026 0.1602 0.3173 0.3455 0.6736 0.6799 0.9184 0.9219 1.0806 1.0873 1.2273 1.2322 1.2720 1.2767 1.6661 1.6725 1.9765 1.9834 2.2494 2.2647 2.3909 2.4073 2.4719 2.4944 2.5669 2.5766 2.7160 2.7331 2.9299 2.9367 3.1091 3.1222 4.3589 4.3906 4.5751 4.5805 5.2200 5.2336 5.5850 5.6065 5.7428 5.7582 6.0033 6.0189 6.3402 6.3652 6.6498 6.6744 6.8454 6.8708 7.1195 7.1569 7.2324 7.2579 7.5168 7.5342 7.7372 7.7478 7.8554 7.8721 7.9535 8.0002 8.0653 8.1125 8.2984 8.3509 8.4945 8.5220 k = 0.0000-0.0196-0.0024 ( 15291 PWs) bands (ev): ************************************************************************ ************************************-149.3335-149.3323-147.8991-147.8981 -137.1628-137.1624-129.2906-129.2896-128.5474-128.5467-112.9200-112.9197 -35.8674 -35.8674 -31.0335 -31.0320 -28.3416 -28.3401 -26.0866 -26.0861 -23.7467 -23.7459 -21.5189 -21.5185 -17.8278 -17.8274 -16.9769 -16.9766 -14.6482 -14.6468 -14.4243 -14.4239 -13.3530 -13.3528 -12.3231 -12.3227 -11.5891 -11.5874 -11.5089 -11.5073 -10.8447 -10.8442 -10.5566 -10.5556 -10.2329 -10.2283 -10.0513 -10.0475 -9.9597 -9.9565 -9.5787 -9.5776 -8.9197 -8.9191 -8.1340 -8.1333 -8.0352 -8.0346 -7.6877 -7.6864 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8.3261 8.3261 8.5130 8.5130 k = 0.0000 0.0000 0.0000 ( 15297 PWs) bands (ev): ************************************************************************ ************************************-149.3329-149.3329-147.8992-147.8992 -137.1627-137.1627-129.2915-129.2915-128.5482-128.5482-112.9210-112.9210 -35.8674 -35.8674 -31.0365 -31.0365 -28.3454 -28.3454 -26.0898 -26.0898 -23.7497 -23.7497 -21.5228 -21.5228 -17.8308 -17.8308 -16.9799 -16.9799 -14.6501 -14.6501 -14.4273 -14.4273 -13.3539 -13.3539 -12.3248 -12.3248 -11.5897 -11.5897 -11.5103 -11.5103 -10.8449 -10.8449 -10.5563 -10.5563 -10.2305 -10.2305 -10.0513 -10.0513 -9.9588 -9.9588 -9.5780 -9.5780 -8.9195 -8.9195 -8.1336 -8.1336 -8.0348 -8.0348 -7.6884 -7.6884 -7.4905 -7.4905 -7.2010 -7.2010 -5.4975 -5.4975 -4.7909 -4.7909 -3.6441 -3.6441 -2.1317 -2.1317 -1.9724 -1.9724 -1.4565 -1.4565 -1.0348 -1.0348 -0.5744 -0.5744 -0.2882 -0.2882 0.0173 0.0173 0.1336 0.1336 0.3273 0.3273 0.6777 0.6777 0.9215 0.9215 1.0856 1.0856 1.2306 1.2306 1.2754 1.2754 1.6692 1.6692 1.9799 1.9799 2.2613 2.2613 2.3986 2.3986 2.4855 2.4855 2.5700 2.5700 2.7240 2.7240 2.9342 2.9342 3.1180 3.1180 4.3709 4.3709 4.5774 4.5774 5.2272 5.2272 5.5957 5.5957 5.7494 5.7494 6.0092 6.0092 6.3529 6.3529 6.6651 6.6651 6.8568 6.8568 7.1390 7.1390 7.2510 7.2510 7.5294 7.5294 7.7502 7.7502 7.8665 7.8665 7.9830 7.9830 8.0872 8.0872 8.3261 8.3261 8.5130 8.5130 k = 0.0185 0.0046 0.0034 ( 15293 PWs) bands (ev): ************************************************************************ ************************************-149.3341-149.3327-147.8992-147.8976 -137.1637-137.1631-129.2923-129.2907-128.5473-128.5467-112.9208-112.9200 -35.8674 -35.8674 -31.0346 -31.0329 -28.3437 -28.3418 -26.0889 -26.0870 -23.7490 -23.7471 -21.5203 -21.5193 -17.8296 -17.8292 -16.9771 -16.9766 -14.6486 -14.6472 -14.4255 -14.4253 -13.3533 -13.3531 -12.3240 -12.3230 -11.5895 -11.5882 -11.5098 -11.5089 -10.8449 -10.8436 -10.5565 -10.5556 -10.2332 -10.2284 -10.0543 -10.0469 -9.9599 -9.9580 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6.3650 6.6589 6.6681 6.8422 6.8678 7.1102 7.1595 7.2360 7.2593 7.5143 7.5330 7.7447 7.7561 7.8542 7.8724 7.9720 7.9916 8.0564 8.1033 8.3144 8.3268 8.4846 8.5239 k = 0.0556 0.0138 0.0101 ( 15281 PWs) bands (ev): ************************************************************************ ************************************-149.3300-149.3291-147.8955-147.8946 -137.1593-137.1586-129.2867-129.2858-128.5431-128.5428-112.9201-112.9194 -35.8673 -35.8673 -31.0245 -31.0242 -28.3360 -28.3355 -26.0788 -26.0783 -23.7421 -23.7409 -21.5132 -21.5122 -17.8253 -17.8249 -16.9733 -16.9728 -14.6457 -14.6449 -14.4210 -14.4207 -13.3500 -13.3498 -12.3207 -12.3185 -11.5879 -11.5843 -11.5069 -11.5046 -10.8427 -10.8412 -10.5560 -10.5534 -10.2404 -10.2268 -10.0567 -10.0384 -9.9575 -9.9526 -9.5818 -9.5744 -8.9237 -8.9169 -8.1429 -8.1289 -8.0379 -8.0339 -7.6901 -7.6810 -7.4938 -7.4841 -7.2025 -7.1898 -5.4979 -5.4904 -4.7918 -4.7898 -3.6470 -3.6442 -2.1282 -2.1228 -1.9672 -1.9569 -1.4543 -1.4505 -1.0338 -1.0198 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************************************************************************ ************************************-149.3315-149.3302-147.8942-147.8940 -137.1613-137.1602-129.2851-129.2825-128.5423-128.5417-112.9198-112.9193 -35.8673 -35.8673 -31.0240 -31.0226 -28.3374 -28.3360 -26.0782 -26.0764 -23.7408 -23.7388 -21.5134 -21.5113 -17.8262 -17.8259 -16.9738 -16.9731 -14.6479 -14.6472 -14.4226 -14.4223 -13.3496 -13.3495 -12.3205 -12.3170 -11.5867 -11.5809 -11.5058 -11.5033 -10.8432 -10.8415 -10.5544 -10.5502 -10.2499 -10.2294 -10.0584 -10.0315 -9.9561 -9.9493 -9.5843 -9.5725 -8.9274 -8.9165 -8.1516 -8.1292 -8.0409 -8.0345 -7.6903 -7.6757 -7.4953 -7.4800 -7.2056 -7.1851 -5.4985 -5.4866 -4.7922 -4.7889 -3.6504 -3.6459 -2.1202 -2.1125 -1.9506 -1.9353 -1.4483 -1.4424 -1.0257 -1.0010 -0.5831 -0.5598 -0.2930 -0.2891 -0.0156 0.0154 0.1135 0.1255 0.3192 0.3332 0.6764 0.7148 0.9217 0.9411 1.0579 1.0782 1.1945 1.2293 1.2639 1.2942 1.6611 1.7050 1.9732 2.0015 2.2461 2.2665 2.3809 2.4065 2.4668 2.5020 2.5493 2.5771 2.6970 2.7351 2.9082 2.9467 3.0911 3.1363 4.3589 4.4121 4.5595 4.5882 5.1955 5.2626 5.5748 5.6094 5.7161 5.7758 5.9797 6.0454 6.3222 6.3816 6.6415 6.6655 6.8120 6.8709 7.0570 7.1534 7.2136 7.2626 7.4668 7.5170 7.7271 7.7595 7.8191 7.8759 7.9519 7.9764 8.0104 8.1148 8.2900 8.3056 8.4276 8.4928 k = 0.1111 0.0276 0.0201 ( 15285 PWs) bands (ev): ************************************************************************ ************************************-149.3331-149.3308-147.8962-147.8944 -137.1619-137.1606-129.2877-129.2846-128.5432-128.5428-112.9226-112.9220 -35.8673 -35.8673 -31.0262 -31.0230 -28.3403 -28.3375 -26.0814 -26.0782 -23.7437 -23.7416 -21.5161 -21.5136 -17.8267 -17.8262 -16.9770 -16.9765 -14.6503 -14.6482 -14.4226 -14.4222 -13.3510 -13.3507 -12.3231 -12.3191 -11.5854 -11.5794 -11.5051 -11.5022 -10.8440 -10.8421 -10.5533 -10.5483 -10.2557 -10.2325 -10.0615 -10.0301 -9.9581 -9.9498 -9.5855 -9.5717 -8.9295 -8.9167 -8.1565 -8.1305 -8.0427 -8.0352 -7.6906 -7.6741 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8.2649 8.2870 8.3972 8.4433 k = 0.1481 0.0367 0.0268 ( 15273 PWs) bands (ev): ************************************************************************ ************************************-149.3296-149.3272-147.8930-147.8910 -137.1578-137.1563-129.2824-129.2805-128.5414-128.5397-112.9200-112.9190 -35.8672 -35.8672 -31.0186 -31.0152 -28.3326 -28.3297 -26.0728 -26.0695 -23.7357 -23.7350 -21.5084 -21.5075 -17.8227 -17.8223 -16.9733 -16.9710 -14.6476 -14.6457 -14.4201 -14.4195 -13.3475 -13.3471 -12.3207 -12.3157 -11.5817 -11.5741 -11.5019 -11.4974 -10.8424 -10.8391 -10.5500 -10.5438 -10.2672 -10.2404 -10.0619 -10.0256 -9.9524 -9.9431 -9.5874 -9.5702 -8.9337 -8.9178 -8.1666 -8.1347 -8.0464 -8.0371 -7.6887 -7.6692 -7.4973 -7.4745 -7.2083 -7.1782 -5.4974 -5.4811 -4.7925 -4.7872 -3.6570 -3.6503 -2.1043 -2.0964 -1.9044 -1.8848 -1.4319 -1.4229 -1.0060 -0.9625 -0.5837 -0.5450 -0.3002 -0.2915 -0.0461 -0.0014 0.0891 0.1178 0.3139 0.3311 0.6924 0.7340 0.9258 0.9584 1.0364 1.0559 1.1740 1.2062 1.2657 1.2987 1.6679 1.7291 1.9817 2.0184 2.2346 2.2627 2.3617 2.4087 2.4570 2.5014 2.5385 2.5684 2.6770 2.7357 2.8909 2.9533 3.0762 3.1390 4.3659 4.4392 4.5496 4.5880 5.1790 5.2817 5.5591 5.6046 5.7031 5.7755 5.9713 6.0633 6.3064 6.3952 6.6163 6.6545 6.7773 6.8573 6.9973 7.0981 7.1909 7.2636 7.3843 7.4862 7.6771 7.7279 7.8000 7.8605 7.9102 7.9517 8.0151 8.1263 8.2493 8.2790 8.3849 8.4177 k = 0.1667 0.0413 0.0302 ( 15277 PWs) bands (ev): ************************************************************************ ************************************-149.3297-149.3263-147.8937-147.8907 -137.1599-137.1578-129.2832-129.2813-128.5422-128.5421-112.9210-112.9194 -35.8672 -35.8672 -31.0224 -31.0178 -28.3342 -28.3302 -26.0771 -26.0723 -23.7399 -23.7393 -21.5112 -21.5086 -17.8245 -17.8238 -16.9746 -16.9720 -14.6489 -14.6459 -14.4212 -14.4206 -13.3478 -13.3474 -12.3220 -12.3166 -11.5810 -11.5732 -11.5021 -11.4971 -10.8423 -10.8400 -10.5481 -10.5413 -10.2736 -10.2458 -10.0635 -10.0256 -9.9526 -9.9429 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6.4037 6.5964 6.6407 6.7537 6.8375 6.9570 7.0509 7.1612 7.2565 7.3171 7.4684 7.6305 7.6929 7.7926 7.8289 7.8986 7.9346 8.0396 8.1176 8.2259 8.2653 8.3412 8.3985 k = 0.2037 0.0505 0.0369 ( 15262 PWs) bands (ev): ************************************************************************ ************************************-149.3234-149.3199-147.8867-147.8837 -137.1538-137.1499-129.2747-129.2727-128.5355-128.5344-112.9187-112.9169 -35.8671 -35.8671 -31.0122 -31.0062 -28.3251 -28.3204 -26.0700 -26.0633 -23.7312 -23.7302 -21.5034 -21.5018 -17.8209 -17.8201 -16.9694 -16.9659 -14.6475 -14.6437 -14.4178 -14.4167 -13.3425 -13.3420 -12.3177 -12.3116 -11.5753 -11.5664 -11.4965 -11.4906 -10.8399 -10.8369 -10.5434 -10.5358 -10.2855 -10.2575 -10.0603 -10.0219 -9.9456 -9.9361 -9.5891 -9.5685 -8.9404 -8.9213 -8.1826 -8.1453 -8.0522 -8.0414 -7.6845 -7.6620 -7.4963 -7.4696 -7.2092 -7.1727 -5.4949 -5.4753 -4.7924 -4.7853 -3.6643 -3.6563 -2.0899 -2.0832 -1.8392 -1.8149 -1.4047 -1.3907 -0.9824 -0.9201 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************************************************************************ ************************************-149.3247-149.3185-147.8881-147.8819 -137.1524-137.1475-129.2721-129.2692-128.5333-128.5329-112.9187-112.9158 -35.8670 -35.8670 -31.0107 -31.0006 -28.3234 -28.3147 -26.0673 -26.0577 -23.7279 -23.7262 -21.4994 -21.4964 -17.8191 -17.8174 -16.9666 -16.9614 -14.6465 -14.6397 -14.4169 -14.4155 -13.3405 -13.3400 -12.3158 -12.3096 -11.5703 -11.5621 -11.4919 -11.4860 -10.8397 -10.8353 -10.5382 -10.5301 -10.2978 -10.2708 -10.0603 -10.0226 -9.9414 -9.9316 -9.5894 -9.5679 -8.9447 -8.9248 -8.1932 -8.1546 -8.0558 -8.0448 -7.6826 -7.6592 -7.4958 -7.4680 -7.2077 -7.1698 -5.4925 -5.4721 -4.7919 -4.7841 -3.6691 -3.6606 -2.0826 -2.0760 -1.7926 -1.7630 -1.3776 -1.3584 -0.9674 -0.8966 -0.5647 -0.5080 -0.3232 -0.2939 -0.0882 -0.0465 0.0512 0.1001 0.3076 0.3255 0.7010 0.7278 0.9142 0.9515 1.0268 1.0504 1.1483 1.1706 1.2584 1.2901 1.6830 1.7497 2.0203 2.0530 2.2050 2.2439 2.3313 2.3964 2.4319 2.4758 2.5337 2.5531 2.6587 2.7239 2.8843 2.9703 3.0567 3.1296 4.3803 4.4637 4.5358 4.5957 5.1577 5.3025 5.5087 5.5688 5.6900 5.7495 5.9739 6.0833 6.2880 6.4139 6.5651 6.6094 6.7231 6.7975 6.8995 6.9815 7.0945 7.1723 7.2820 7.4528 7.5661 7.6415 7.7557 7.7760 7.8781 7.9242 8.0566 8.1121 8.1934 8.2551 8.3063 8.4072 k = 0.2593 0.0643 0.0469 ( 15260 PWs) bands (ev): ************************************************************************ ************************************-149.3264-149.3214-147.8892-147.8835 -137.1547-137.1503-129.2725-129.2690-128.5332-128.5322-112.9193-112.9162 -35.8670 -35.8670 -31.0130 -31.0041 -28.3257 -28.3181 -26.0695 -26.0610 -23.7304 -23.7278 -21.5010 -21.4979 -17.8201 -17.8187 -16.9677 -16.9628 -14.6467 -14.6406 -14.4176 -14.4162 -13.3420 -13.3413 -12.3173 -12.3109 -11.5687 -11.5606 -11.4902 -11.4841 -10.8409 -10.8372 -10.5355 -10.5274 -10.3043 -10.2782 -10.0617 -10.0247 -9.9415 -9.9317 -9.5893 -9.5678 -8.9468 -8.9268 -8.1982 -8.1599 -8.0576 -8.0467 -7.6818 -7.6590 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8.1641 8.2490 8.3288 8.4154 k = 0.2963 0.0735 0.0536 ( 15258 PWs) bands (ev): ************************************************************************ ************************************-149.3242-149.3202-147.8880-147.8835 -137.1506-137.1466-129.2736-129.2692-128.5328-128.5317-112.9187-112.9157 -35.8670 -35.8670 -31.0112 -31.0035 -28.3225 -28.3160 -26.0691 -26.0616 -23.7291 -23.7262 -21.4990 -21.4962 -17.8179 -17.8168 -16.9673 -16.9631 -14.6458 -14.6402 -14.4162 -14.4148 -13.3399 -13.3390 -12.3165 -12.3104 -11.5639 -11.5567 -11.4852 -11.4787 -10.8390 -10.8364 -10.5298 -10.5220 -10.3157 -10.2924 -10.0604 -10.0269 -9.9400 -9.9305 -9.5886 -9.5679 -8.9505 -8.9313 -8.2073 -8.1707 -8.0606 -8.0504 -7.6784 -7.6565 -7.4947 -7.4677 -7.2057 -7.1688 -5.4906 -5.4701 -4.7907 -4.7825 -3.6754 -3.6671 -2.0746 -2.0677 -1.7290 -1.6924 -1.3156 -1.2886 -0.9484 -0.8766 -0.5424 -0.4895 -0.3418 -0.2922 -0.0983 -0.0677 0.0331 0.0810 0.3114 0.3291 0.6803 0.6983 0.8945 0.9211 1.0480 1.0702 1.1345 1.1591 1.2452 1.2740 1.6877 1.7446 2.0470 2.0773 2.1795 2.2311 2.3158 2.3613 2.4398 2.4713 2.5225 2.5544 2.6551 2.7134 2.8979 2.9804 3.0487 3.1172 4.3750 4.4598 4.5322 4.6132 5.1505 5.3018 5.4646 5.5355 5.6786 5.7324 5.9800 6.0902 6.2806 6.4164 6.5321 6.5700 6.6958 6.7572 6.8442 6.9201 7.0208 7.0636 7.2874 7.4371 7.5130 7.5900 7.7020 7.7344 7.8513 7.8971 8.0663 8.1344 8.1587 8.2449 8.3474 8.4180 k = 0.3148 0.0781 0.0570 ( 15256 PWs) bands (ev): ************************************************************************ ************************************-149.3215-149.3181-147.8868-147.8839 -137.1456-137.1421-129.2743-129.2711-128.5338-128.5312-112.9189-112.9164 -35.8670 -35.8670 -31.0078 -31.0021 -28.3188 -28.3146 -26.0651 -26.0592 -23.7261 -23.7244 -21.4986 -21.4978 -17.8158 -17.8152 -16.9652 -16.9614 -14.6420 -14.6387 -14.4149 -14.4136 -13.3394 -13.3385 -12.3167 -12.3109 -11.5619 -11.5541 -11.4825 -11.4752 -10.8389 -10.8355 -10.5270 -10.5195 -10.3213 -10.2994 -10.0616 -10.0297 -9.9385 -9.9291 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6.4096 6.5100 6.5469 6.6790 6.7367 6.8118 6.8828 6.9791 7.0060 7.2934 7.4210 7.4837 7.5583 7.6710 7.7157 7.8366 7.8773 8.0772 8.1320 8.1666 8.2363 8.3908 8.4198 k = 0.3519 0.0873 0.0637 ( 15265 PWs) bands (ev): ************************************************************************ ************************************-149.3263-149.3225-147.8892-147.8852 -137.1518-137.1485-129.2776-129.2746-128.5343-128.5334-112.9218-112.9185 -35.8671 -35.8671 -31.0131 -31.0063 -28.3265 -28.3205 -26.0691 -26.0631 -23.7306 -23.7288 -21.5043 -21.5023 -17.8198 -17.8191 -16.9692 -16.9652 -14.6458 -14.6407 -14.4184 -14.4172 -13.3425 -13.3416 -12.3196 -12.3147 -11.5598 -11.5549 -11.4785 -11.4723 -10.8410 -10.8395 -10.5217 -10.5149 -10.3311 -10.3130 -10.0629 -10.0355 -9.9384 -9.9295 -9.5863 -9.5693 -8.9547 -8.9386 -8.2176 -8.1874 -8.0641 -8.0558 -7.6739 -7.6560 -7.4933 -7.4698 -7.2023 -7.1710 -5.4883 -5.4710 -4.7889 -4.7815 -3.6800 -3.6730 -2.0688 -2.0626 -1.6807 -1.6454 -1.2246 -1.1941 -0.9339 -0.8761 -0.5353 -0.4902 -0.3517 -0.2886 -0.0965 -0.0707 0.0158 0.0552 0.3244 0.3404 0.6480 0.6604 0.8736 0.8963 1.0670 1.0817 1.1270 1.1559 1.2264 1.2519 1.6864 1.7284 2.0613 2.0998 2.1670 2.2090 2.3003 2.3527 2.4473 2.4756 2.5108 2.5541 2.6562 2.7043 2.9188 2.9870 3.0443 3.1013 4.3608 4.4334 4.5487 4.6283 5.1505 5.2868 5.4252 5.4958 5.6677 5.7155 5.9898 6.0906 6.2795 6.4030 6.4994 6.5367 6.6712 6.7284 6.7974 6.8642 6.9610 6.9829 7.2961 7.4106 7.4719 7.5438 7.6588 7.7079 7.8309 7.8693 8.0811 8.1333 8.1700 8.2324 8.4091 8.4230 k = 0.3704 0.0919 0.0670 ( 15272 PWs) bands (ev): ************************************************************************ ************************************-149.3281-149.3242-147.8924-147.8881 -137.1527-137.1499-129.2792-129.2764-128.5360-128.5354-112.9231-112.9197 -35.8671 -35.8671 -31.0169 -31.0102 -28.3306 -28.3246 -26.0733 -26.0674 -23.7343 -23.7328 -21.5076 -21.5057 -17.8224 -17.8215 -16.9727 -16.9687 -14.6486 -14.6437 -14.4207 -14.4196 -13.3451 -13.3442 -12.3211 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************************************************************************ ************************************-149.3308-149.3275-147.8953-147.8904 -137.1559-137.1549-129.2835-129.2813-128.5377-128.5373-112.9236-112.9210 -35.8672 -35.8672 -31.0225 -31.0167 -28.3364 -28.3307 -26.0786 -26.0743 -23.7394 -23.7381 -21.5125 -21.5107 -17.8251 -17.8243 -16.9758 -16.9729 -14.6511 -14.6463 -14.4227 -14.4219 -13.3479 -13.3471 -12.3233 -12.3193 -11.5603 -11.5574 -11.4750 -11.4698 -10.8451 -10.8447 -10.5170 -10.5115 -10.3393 -10.3250 -10.0646 -10.0424 -9.9402 -9.9323 -9.5843 -9.5709 -8.9564 -8.9434 -8.2223 -8.1982 -8.0656 -8.0591 -7.6715 -7.6572 -7.4921 -7.4725 -7.2018 -7.1761 -5.4891 -5.4751 -4.7875 -4.7813 -3.6820 -3.6764 -2.0658 -2.0607 -1.6579 -1.6283 -1.1539 -1.1236 -0.9265 -0.8843 -0.5481 -0.5071 -0.3461 -0.2876 -0.0893 -0.0654 0.0053 0.0366 0.3370 0.3503 0.6274 0.6373 0.8625 0.8849 1.0660 1.0797 1.1301 1.1602 1.2129 1.2369 1.6829 1.7146 2.0641 2.1061 2.1675 2.1952 2.3012 2.3519 2.4499 2.4771 2.5080 2.5512 2.6596 2.6986 2.9343 2.9882 3.0441 3.0897 4.3516 4.4096 4.5653 4.6327 5.1548 5.2677 5.4083 5.4696 5.6633 5.7032 5.9985 6.0844 6.2837 6.3848 6.4804 6.5175 6.6591 6.7144 6.7736 6.8294 6.9304 6.9491 7.3013 7.3865 7.4567 7.5172 7.6420 7.6922 7.8243 7.8565 8.0884 8.1414 8.1698 8.2266 8.4107 8.4540 k = 0.4074 0.1010 0.0737 ( 15281 PWs) bands (ev): ************************************************************************ ************************************-149.3305-149.3278-147.8948-147.8907 -137.1570-137.1564-129.2832-129.2820-128.5373-128.5371-112.9207-112.9186 -35.8672 -35.8672 -31.0238 -31.0192 -28.3375 -28.3327 -26.0778 -26.0745 -23.7377 -23.7374 -21.5132 -21.5117 -17.8252 -17.8246 -16.9752 -16.9727 -14.6500 -14.6465 -14.4219 -14.4212 -13.3485 -13.3479 -12.3239 -12.3204 -11.5590 -11.5565 -11.4726 -11.4680 -10.8462 -10.8453 -10.5149 -10.5100 -10.3420 -10.3302 -10.0640 -10.0449 -9.9386 -9.9314 -9.5832 -9.5718 -8.9568 -8.9457 -8.2234 -8.2029 -8.0661 -8.0605 -7.6693 -7.6574 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8.1689 8.2215 8.4092 8.4522 k = 0.4444 0.1102 0.0804 ( 15285 PWs) bands (ev): ************************************************************************ ************************************-149.3335-149.3310-147.8979-147.8940 -137.1563-137.1554-129.2881-129.2863-128.5404-128.5395-112.9221-112.9200 -35.8673 -35.8673 -31.0240 -31.0197 -28.3371 -28.3325 -26.0790 -26.0755 -23.7401 -23.7381 -21.5161 -21.5139 -17.8252 -17.8246 -16.9759 -16.9743 -14.6497 -14.6457 -14.4234 -14.4229 -13.3495 -13.3491 -12.3243 -12.3222 -11.5579 -11.5577 -11.4689 -11.4663 -10.8469 -10.8459 -10.5113 -10.5083 -10.3457 -10.3384 -10.0626 -10.0503 -9.9381 -9.9334 -9.5808 -9.5737 -8.9568 -8.9498 -8.2241 -8.2114 -8.0664 -8.0630 -7.6667 -7.6591 -7.4875 -7.4765 -7.1963 -7.1823 -5.4858 -5.4781 -4.7852 -4.7818 -3.6833 -3.6803 -2.0623 -2.0595 -1.6341 -1.6181 -1.0523 -1.0269 -0.9212 -0.9055 -0.5780 -0.5508 -0.3253 -0.2915 -0.0744 -0.0585 -0.0044 0.0123 0.3562 0.3635 0.6075 0.6136 0.8555 0.8721 1.0520 1.0629 1.1454 1.1695 1.1981 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8.0884 8.2221 8.3375 8.3455 k = 0.3125-0.2405 0.0178 ( 15279 PWs) bands (ev): ************************************************************************ ************************************-149.3251-149.3199-147.8920-147.8841 -137.1518-137.1495-129.2854-129.2777-128.5423-128.5379-112.9241-112.9197 -35.8671 -35.8671 -31.0251 -31.0175 -28.3362 -28.3276 -26.0803 -26.0738 -23.7429 -23.7339 -21.5130 -21.5056 -17.8238 -17.8218 -16.9739 -16.9685 -14.6480 -14.6415 -14.4221 -14.4215 -13.3456 -13.3447 -12.3280 -12.3190 -11.5554 -11.5491 -11.4607 -11.4502 -10.8434 -10.8401 -10.5030 -10.4885 -10.3161 -10.2818 -10.1171 -10.0741 -9.9566 -9.9394 -9.6239 -9.5846 -8.9586 -8.9422 -8.2672 -8.2238 -8.0691 -8.0625 -7.6870 -7.6579 -7.5440 -7.5016 -7.1888 -7.1253 -5.4890 -5.4583 -4.7873 -4.7800 -3.6838 -3.6676 -1.9234 -1.8036 -1.7059 -1.6144 -1.1700 -1.1369 -0.7874 -0.6808 -0.6267 -0.5197 -0.2571 -0.2132 -0.0887 -0.0014 0.0703 0.1221 0.3390 0.4196 0.5872 0.6388 0.7192 0.7642 0.9761 1.0243 1.1370 1.1612 1.2529 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2.5589 2.6059 2.7241 2.7722 2.9101 2.9436 3.0674 3.1209 4.3503 4.4691 4.5723 4.5902 5.1891 5.2510 5.5652 5.5967 5.7081 5.7693 5.9663 6.0475 6.3240 6.3510 6.5908 6.6359 6.7961 6.8577 7.0104 7.0513 7.1828 7.2661 7.4454 7.5199 7.6579 7.6756 7.8003 7.8391 7.9067 7.9384 8.0514 8.1592 8.2577 8.3312 8.3793 8.4168 k = 0.0938-0.0721 0.0053 ( 15277 PWs) bands (ev): ************************************************************************ ************************************-149.3288-149.3265-147.8903-147.8892 -137.1602-137.1600-129.2894-129.2852-128.5439-128.5434-112.9180-112.9170 -35.8673 -35.8672 -31.0232 -31.0226 -28.3365 -28.3355 -26.0767 -26.0761 -23.7407 -23.7370 -21.5112 -21.5087 -17.8232 -17.8225 -16.9730 -16.9718 -14.6455 -14.6446 -14.4187 -14.4179 -13.3499 -13.3494 -12.3233 -12.3175 -11.5841 -11.5755 -11.5044 -11.4985 -10.8449 -10.8407 -10.5531 -10.5451 -10.2524 -10.2284 -10.0678 -10.0337 -9.9637 -9.9440 -9.5888 -9.5731 -8.9297 -8.9195 -8.1544 -8.1308 -8.0424 -8.0364 -7.6939 -7.6747 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-0.5772 -0.5707 -0.2909 -0.2851 0.0030 0.0310 0.1214 0.1440 0.3228 0.3323 0.6734 0.6832 0.9193 0.9236 1.0830 1.0867 1.2256 1.2344 1.2720 1.2794 1.6649 1.6753 1.9761 1.9839 2.2575 2.2629 2.3930 2.4041 2.4769 2.4931 2.5663 2.5749 2.7196 2.7299 2.9322 2.9362 3.1123 3.1227 4.3607 4.3835 4.5752 4.5799 5.2230 5.2321 5.5926 5.5997 5.7438 5.7551 6.0030 6.0170 6.3518 6.3546 6.6598 6.6689 6.8527 6.8610 7.1201 7.1567 7.2388 7.2586 7.5258 7.5319 7.7474 7.7500 7.8633 7.8688 7.9740 7.9911 8.0688 8.1033 8.3170 8.3334 8.5072 8.5143 k = 0.0000 0.0000 0.0000 ( 15297 PWs) bands (ev): ************************************************************************ ************************************-149.3329-149.3329-147.8992-147.8992 -137.1627-137.1627-129.2915-129.2915-128.5482-128.5482-112.9210-112.9210 -35.8674 -35.8674 -31.0365 -31.0365 -28.3454 -28.3454 -26.0898 -26.0898 -23.7497 -23.7497 -21.5228 -21.5228 -17.8308 -17.8308 -16.9799 -16.9799 -14.6501 -14.6501 -14.4273 -14.4273 -13.3539 -13.3539 -12.3248 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************************************************************************ ************************************-149.3242-149.3216-147.8895-147.8874 -137.1570-137.1547-129.2827-129.2815-128.5404-128.5396-112.9225-112.9210 -35.8671 -35.8671 -31.0157 -31.0111 -28.3280 -28.3236 -26.0694 -26.0660 -23.7377 -23.7369 -21.5057 -21.5044 -17.8205 -17.8197 -16.9722 -16.9694 -14.6448 -14.6413 -14.4153 -14.4148 -13.3455 -13.3451 -12.3160 -12.3154 -11.5865 -11.5839 -11.5070 -11.5021 -10.8388 -10.8341 -10.5609 -10.5564 -10.2294 -10.2282 -10.0430 -10.0427 -9.9530 -9.9527 -9.5780 -9.5777 -8.9185 -8.9180 -8.1320 -8.1278 -8.0425 -8.0352 -7.6820 -7.6756 -7.4912 -7.4889 -7.1929 -7.1926 -5.4912 -5.4892 -4.7928 -4.7921 -3.6442 -3.6441 -2.1314 -2.1300 -1.9687 -1.9664 -1.4601 -1.4561 -1.0361 -1.0303 -0.5830 -0.5799 -0.2731 -0.2593 -0.0042 0.0312 0.1186 0.1457 0.2964 0.3050 0.7090 0.7256 0.9287 0.9463 1.0530 1.0730 1.2330 1.2480 1.2933 1.3129 1.6264 1.6425 1.9407 1.9601 2.2429 2.2556 2.3577 2.3824 2.4468 2.4969 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************************************************************************ ************************************-149.3431-149.3422-147.8998-147.8988 -137.1742-137.1727-129.2864-129.2849-128.5478-128.5462-112.9290-112.9276 -35.8674 -35.8673 -31.0376 -31.0359 -28.3577 -28.3554 -26.0878 -26.0867 -23.7571 -23.7543 -21.5232 -21.5198 -17.8336 -17.8333 -16.9846 -16.9823 -14.6572 -14.6558 -14.4281 -14.4278 -13.3564 -13.3562 -12.3272 -12.3257 -11.5640 -11.5613 -11.4734 -11.4700 -10.8529 -10.8520 -10.5252 -10.5229 -10.3214 -10.3146 -10.0419 -10.0377 -9.9698 -9.9637 -9.6091 -9.6075 -8.9232 -8.9219 -8.2045 -8.2029 -8.0476 -8.0455 -7.6722 -7.6689 -7.4966 -7.4899 -7.2281 -7.2152 -5.4983 -5.4922 -4.7944 -4.7925 -3.6374 -3.6336 -2.0484 -2.0341 -1.7226 -1.7139 -1.2779 -1.2623 -0.8739 -0.8672 -0.3952 -0.3750 -0.2362 -0.2100 0.0109 0.0209 0.1633 0.1957 0.3757 0.3978 0.5848 0.6010 0.8395 0.8530 0.9663 0.9857 1.0624 1.0731 1.3217 1.3343 1.5971 1.6253 1.8623 1.8866 1.9934 2.0045 2.2779 2.3085 2.4220 2.4360 2.5778 2.5846 2.7325 2.7465 2.8839 2.8885 3.0260 3.0405 4.3666 4.3857 4.7340 4.7505 5.2856 5.3067 5.6677 5.6855 5.7714 5.7866 5.9666 6.0338 6.2310 6.2572 6.3769 6.4230 6.6579 6.6803 6.7527 6.7744 7.0580 7.0708 7.3915 7.3979 7.5629 7.5823 7.7046 7.7441 7.8347 7.8584 7.9476 7.9761 8.1495 8.1743 8.2246 8.2539 k = 0.0000-0.4542 0.1901 ( 15300 PWs) bands (ev): ************************************************************************ ************************************-149.3396-149.3382-147.8982-147.8962 -137.1704-137.1690-129.2829-129.2818-128.5482-128.5457-112.9256-112.9247 -35.8673 -35.8673 -31.0353 -31.0327 -28.3543 -28.3509 -26.0855 -26.0835 -23.7524 -23.7500 -21.5201 -21.5163 -17.8308 -17.8302 -16.9809 -16.9793 -14.6546 -14.6522 -14.4241 -14.4237 -13.3546 -13.3541 -12.3265 -12.3245 -11.5621 -11.5580 -11.4741 -11.4692 -10.8518 -10.8501 -10.5263 -10.5228 -10.3213 -10.3115 -10.0415 -10.0357 -9.9691 -9.9619 -9.6090 -9.6068 -8.9235 -8.9215 -8.2034 -8.2011 -8.0480 -8.0449 -7.6719 -7.6684 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2.5870 2.5990 2.6992 2.7746 2.9072 2.9310 3.0388 3.0980 4.3953 4.5125 4.5668 4.6109 5.1992 5.2676 5.5764 5.6438 5.7375 5.7850 5.9531 6.0356 6.3239 6.3811 6.5998 6.6771 6.7778 6.8652 6.9925 7.0554 7.1534 7.2331 7.4039 7.4834 7.6006 7.6579 7.7739 7.8263 7.9062 7.9759 8.0394 8.1072 8.2137 8.2939 8.4316 8.4812 k = 0.0000-0.1635 0.0684 ( 15252 PWs) bands (ev): ************************************************************************ ************************************-149.3260-149.3208-147.8876-147.8829 -137.1558-137.1523-129.2791-129.2742-128.5342-128.5322-112.9126-112.9108 -35.8669 -35.8669 -31.0071 -31.0006 -28.3179 -28.3115 -26.0616 -26.0567 -23.7271 -23.7224 -21.4956 -21.4944 -17.8133 -17.8114 -16.9644 -16.9610 -14.6406 -14.6378 -14.4109 -14.4094 -13.3405 -13.3397 -12.3136 -12.3098 -11.5786 -11.5693 -11.5015 -11.4889 -10.8380 -10.8322 -10.5530 -10.5439 -10.2636 -10.2348 -10.0437 -10.0225 -9.9643 -9.9410 -9.5893 -9.5820 -8.9218 -8.9174 -8.1511 -8.1436 -8.0437 -8.0343 -7.6808 -7.6696 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-26.0574 -23.7266 -23.7229 -21.4948 -21.4936 -17.8136 -17.8121 -16.9635 -16.9614 -14.6400 -14.6381 -14.4107 -14.4097 -13.3405 -13.3398 -12.3129 -12.3093 -11.5802 -11.5714 -11.5017 -11.4906 -10.8373 -10.8323 -10.5542 -10.5456 -10.2586 -10.2317 -10.0440 -10.0237 -9.9630 -9.9413 -9.5875 -9.5807 -8.9215 -8.9175 -8.1478 -8.1408 -8.0427 -8.0338 -7.6814 -7.6714 -7.4965 -7.4789 -7.2145 -7.1727 -5.4965 -5.4764 -4.7945 -4.7889 -3.6492 -3.6367 -2.1085 -2.0292 -1.9836 -1.9249 -1.4615 -1.4436 -1.0033 -0.9592 -0.5740 -0.5510 -0.2883 -0.2435 -0.0441 0.0237 0.1143 0.1804 0.3165 0.4096 0.6548 0.6825 0.9078 0.9172 1.0453 1.0636 1.2072 1.2152 1.2562 1.2830 1.6532 1.6896 1.9622 1.9903 2.1796 2.2325 2.3552 2.4035 2.4442 2.4695 2.5852 2.5889 2.7019 2.7680 2.9136 2.9341 3.0580 3.1062 4.3838 4.4854 4.5722 4.5929 5.2018 5.2577 5.5749 5.6383 5.7365 5.7777 5.9669 6.0311 6.3260 6.3814 6.6152 6.6816 6.8080 6.8759 7.0478 7.0795 7.1990 7.2282 7.4385 7.5022 7.6306 7.6906 7.7932 7.8468 7.9276 7.9806 8.0353 8.1111 8.2314 8.3314 8.4484 8.4885 k = 0.0000-0.1272 0.0532 ( 15258 PWs) bands (ev): ************************************************************************ ************************************-149.3267-149.3218-147.8888-147.8845 -137.1571-137.1539-129.2801-129.2760-128.5349-128.5340-112.9138-112.9125 -35.8670 -35.8670 -31.0118 -31.0057 -28.3237 -28.3177 -26.0658 -26.0609 -23.7320 -23.7274 -21.4992 -21.4985 -17.8167 -17.8150 -16.9663 -16.9643 -14.6413 -14.6386 -14.4135 -14.4123 -13.3426 -13.3418 -12.3143 -12.3110 -11.5823 -11.5748 -11.5039 -11.4936 -10.8391 -10.8337 -10.5552 -10.5474 -10.2542 -10.2293 -10.0462 -10.0271 -9.9624 -9.9427 -9.5859 -9.5797 -8.9213 -8.9176 -8.1448 -8.1386 -8.0416 -8.0336 -7.6833 -7.6747 -7.4959 -7.4804 -7.2128 -7.1750 -5.4974 -5.4794 -4.7940 -4.7890 -3.6489 -3.6375 -2.1147 -2.0481 -1.9845 -1.9347 -1.4622 -1.4456 -1.0125 -0.9723 -0.5764 -0.5552 -0.2919 -0.2510 -0.0397 0.0352 0.1059 0.1797 0.3138 0.3977 0.6575 0.6831 0.9101 0.9204 1.0523 1.0693 1.2118 1.2210 1.2584 1.2816 1.6557 1.6871 1.9643 1.9899 2.1949 2.2423 2.3645 2.4080 2.4410 2.4787 2.5820 2.5852 2.7030 2.7637 2.9168 2.9353 3.0680 3.1101 4.3773 4.4692 4.5743 4.5868 5.2041 5.2535 5.5749 5.6341 5.7367 5.7741 5.9733 6.0293 6.3270 6.3797 6.6219 6.6825 6.8187 6.8765 7.0676 7.0968 7.2132 7.2286 7.4561 7.5099 7.6473 7.7072 7.8023 7.8578 7.9366 7.9814 8.0352 8.1117 8.2403 8.3466 8.4553 8.4941 k = 0.0000-0.1090 0.0456 ( 15262 PWs) bands (ev): ************************************************************************ ************************************-149.3280-149.3240-147.8920-147.8885 -137.1579-137.1553-129.2818-129.2781-128.5384-128.5370-112.9146-112.9132 -35.8670 -35.8670 -31.0133 -31.0078 -28.3235 -28.3180 -26.0685 -26.0643 -23.7342 -23.7305 -21.5025 -21.5015 -17.8191 -17.8176 -16.9675 -16.9654 -14.6422 -14.6396 -14.4153 -14.4143 -13.3438 -13.3432 -12.3156 -12.3127 -11.5842 -11.5777 -11.5059 -11.4967 -10.8393 -10.8347 -10.5558 -10.5491 -10.2499 -10.2277 -10.0471 -10.0304 -9.9612 -9.9445 -9.5844 -9.5788 -8.9211 -8.9178 -8.1422 -8.1367 -8.0405 -8.0334 -7.6843 -7.6766 -7.4945 -7.4815 -7.2103 -7.1773 -5.4970 -5.4810 -4.7936 -4.7892 -3.6485 -3.6384 -2.1207 -2.0662 -1.9841 -1.9431 -1.4624 -1.4473 -1.0206 -0.9849 -0.5779 -0.5588 -0.2943 -0.2578 -0.0343 0.0473 0.0958 0.1784 0.3122 0.3857 0.6602 0.6837 0.9118 0.9229 1.0590 1.0745 1.2154 1.2261 1.2609 1.2805 1.6581 1.6845 1.9664 1.9891 2.2090 2.2505 2.3721 2.4133 2.4385 2.4877 2.5769 2.5835 2.7044 2.7589 2.9200 2.9361 3.0780 3.1136 4.3710 4.4524 4.5756 4.5832 5.2071 5.2495 5.5762 5.6298 5.7373 5.7706 5.9798 6.0276 6.3291 6.3778 6.6287 6.6828 6.8278 6.8760 7.0797 7.1207 7.2109 7.2407 7.4731 7.5166 7.6648 7.7229 7.8119 7.8688 7.9430 7.9830 8.0378 8.1117 8.2503 8.3572 8.4638 8.5004 k = 0.0000-0.0908 0.0380 ( 15274 PWs) bands (ev): ************************************************************************ ************************************-149.3292-149.3267-147.8934-147.8917 -137.1594-137.1572-129.2858-129.2826-128.5411-128.5400-112.9169-112.9159 -35.8672 -35.8672 -31.0222 -31.0187 -28.3320 -28.3286 -26.0769 -26.0739 -23.7406 -23.7376 -21.5084 -21.5077 -17.8228 -17.8218 -16.9726 -16.9713 -14.6448 -14.6434 -14.4192 -14.4183 -13.3481 -13.3475 -12.3184 -12.3160 -11.5861 -11.5801 -11.5078 -11.5001 -10.8421 -10.8385 -10.5565 -10.5507 -10.2460 -10.2268 -10.0494 -10.0351 -9.9629 -9.9495 -9.5829 -9.5782 -8.9208 -8.9180 -8.1402 -8.1354 -8.0394 -8.0333 -7.6860 -7.6795 -7.4947 -7.4834 -7.2098 -7.1816 -5.4979 -5.4845 -4.7931 -4.7894 -3.6479 -3.6394 -2.1261 -2.0829 -1.9830 -1.9502 -1.4623 -1.4489 -1.0272 -0.9967 -0.5786 -0.5622 -0.2956 -0.2641 -0.0281 0.0586 0.0855 0.1757 0.3117 0.3737 0.6631 0.6838 0.9132 0.9244 1.0652 1.0790 1.2184 1.2299 1.2637 1.2797 1.6600 1.6818 1.9684 1.9880 2.2217 2.2568 2.3778 2.4167 2.4389 2.4950 2.5718 2.5818 2.7059 2.7535 2.9229 2.9366 3.0873 3.1166 4.3655 4.4355 4.5755 4.5813 5.2098 5.2451 5.5773 5.6240 5.7381 5.7667 5.9849 6.0252 6.3316 6.3743 6.6349 6.6817 6.8341 6.8735 7.0889 7.1442 7.2052 7.2523 7.4882 7.5220 7.6823 7.7363 7.8216 7.8778 7.9467 7.9857 8.0430 8.1105 8.2607 8.3619 8.4735 8.5062 k = 0.0000-0.0727 0.0304 ( 15284 PWs) bands (ev): ************************************************************************ ************************************-149.3322-149.3292-147.8973-147.8948 -137.1625-137.1601-129.2890-129.2857-128.5429-128.5426-112.9198-112.9188 -35.8673 -35.8673 -31.0305 -31.0260 -28.3401 -28.3357 -26.0830 -26.0793 -23.7447 -23.7411 -21.5143 -21.5134 -17.8265 -17.8253 -16.9765 -16.9744 -14.6490 -14.6468 -14.4234 -14.4225 -13.3521 -13.3517 -12.3215 -12.3196 -11.5882 -11.5834 -11.5102 -11.5034 -10.8453 -10.8419 -10.5569 -10.5522 -10.2425 -10.2264 -10.0522 -10.0392 -9.9627 -9.9510 -9.5816 -9.5778 -8.9205 -8.9183 -8.1383 -8.1343 -8.0383 -8.0333 -7.6871 -7.6816 -7.4940 -7.4851 -7.2098 -7.1868 -5.4996 -5.4886 -4.7926 -4.7897 -3.6473 -3.6403 -2.1306 -2.0973 -1.9815 -1.9562 -1.4618 -1.4504 -1.0324 -1.0075 -0.5787 -0.5652 -0.2960 -0.2699 -0.0210 0.0620 0.0830 0.1713 0.3123 0.3621 0.6661 0.6836 0.9147 0.9251 1.0708 1.0826 1.2210 1.2323 1.2665 1.2790 1.6617 1.6790 1.9707 1.9869 2.2329 2.2613 2.3823 2.4161 2.4446 2.5000 2.5676 2.5797 2.7079 2.7476 2.9258 2.9369 3.0958 3.1189 4.3618 4.4193 4.5754 4.5807 5.2130 5.2416 5.5794 5.6182 5.7392 5.7630 5.9898 6.0227 6.3344 6.3701 6.6414 6.6801 6.8398 6.8704 7.0978 7.1611 7.2029 7.2601 7.5011 7.5264 7.6993 7.7467 7.8315 7.8830 7.9507 7.9892 8.0505 8.1086 8.2722 8.3612 8.4839 8.5110 k = 0.0000-0.0545 0.0228 ( 15282 PWs) bands (ev): ************************************************************************ ************************************-149.3306-149.3284-147.8969-147.8947 -137.1608-137.1596-129.2878-129.2856-128.5440-128.5434-112.9186-112.9183 -35.8673 -35.8673 -31.0290 -31.0264 -28.3376 -28.3348 -26.0818 -26.0800 -23.7432 -23.7408 -21.5140 -21.5124 -17.8250 -17.8244 -16.9742 -16.9732 -14.6468 -14.6450 -14.4218 -14.4213 -13.3510 -13.3508 -12.3216 -12.3202 -11.5882 -11.5845 -11.5091 -11.5039 -10.8436 -10.8409 -10.5571 -10.5534 -10.2388 -10.2264 -10.0521 -10.0417 -9.9603 -9.9517 -9.5804 -9.5775 -8.9203 -8.9186 -8.1365 -8.1334 -8.0373 -8.0335 -7.6867 -7.6826 -7.4928 -7.4859 -7.2064 -7.1888 -5.4985 -5.4902 -4.7922 -4.7899 -3.6466 -3.6413 -2.1335 -2.1095 -1.9797 -1.9612 -1.4607 -1.4518 -1.0357 -1.0168 -0.5782 -0.5678 -0.2952 -0.2752 -0.0127 0.0529 0.0935 0.1649 0.3143 0.3518 0.6692 0.6830 0.9164 0.9251 1.0759 1.0852 1.2236 1.2335 1.2692 1.2785 1.6636 1.6765 1.9731 1.9855 2.2426 2.2641 2.3863 2.4127 2.4544 2.5018 2.5659 2.5778 2.7108 2.7416 2.9285 2.9369 3.1034 3.1205 4.3604 4.4045 4.5756 4.5802 5.2168 5.2383 5.5827 5.6128 5.7415 5.7596 5.9955 6.0203 6.3388 6.3671 6.6480 6.6779 6.8446 6.8675 7.1077 7.1650 7.2115 7.2639 7.5119 7.5293 7.7156 7.7537 7.8412 7.8836 7.9575 7.9916 8.0596 8.1053 8.2852 8.3570 8.4939 8.5146 k = 0.0000-0.0363 0.0152 ( 15285 PWs) bands (ev): ************************************************************************ ************************************-149.3309-149.3290-147.8969-147.8950 -137.1616-137.1604-129.2881-129.2875-128.5441-128.5437-112.9200-112.9194 -35.8673 -35.8673 -31.0301 -31.0278 -28.3395 -28.3372 -26.0827 -26.0811 -23.7439 -23.7431 -21.5163 -21.5155 -17.8265 -17.8260 -16.9746 -16.9739 -14.6477 -14.6456 -14.4227 -14.4224 -13.3523 -13.3521 -12.3222 -12.3213 -11.5889 -11.5861 -11.5089 -11.5056 -10.8446 -10.8424 -10.5569 -10.5545 -10.2355 -10.2272 -10.0522 -10.0444 -9.9592 -9.9531 -9.5794 -9.5774 -8.9200 -8.9188 -8.1350 -8.1329 -8.0363 -8.0338 -7.6872 -7.6842 -7.4915 -7.4870 -7.2041 -7.1922 -5.4985 -5.4928 -4.7917 -4.7902 -3.6458 -3.6422 -2.1349 -2.1193 -1.9776 -1.9655 -1.4594 -1.4533 -1.0373 -1.0245 -0.5773 -0.5703 -0.2936 -0.2801 -0.0034 0.0409 0.1069 0.1564 0.3174 0.3424 0.6722 0.6817 0.9181 0.9243 1.0801 1.0866 1.2262 1.2334 1.2716 1.2777 1.6654 1.6739 1.9755 1.9839 2.2506 2.2650 2.3902 2.4081 2.4652 2.4996 2.5660 2.5757 2.7145 2.7357 2.9308 2.9364 3.1097 3.1209 4.3612 4.3911 4.5759 4.5795 5.2203 5.2348 5.5865 5.6073 5.7440 5.7561 6.0005 6.0172 6.3433 6.3627 6.6543 6.6746 6.8490 6.8641 7.1180 7.1590 7.2259 7.2634 7.5201 7.5310 7.7299 7.7567 7.8503 7.8800 7.9664 7.9916 8.0694 8.1006 8.2989 8.3492 8.5023 8.5161 k = 0.0000-0.0182 0.0076 ( 15292 PWs) bands (ev): ************************************************************************ ************************************-149.3320-149.3302-147.8980-147.8961 -137.1617-137.1610-129.2909-129.2899-128.5470-128.5465-112.9208-112.9200 -35.8674 -35.8674 -31.0345 -31.0320 -28.3433 -28.3407 -26.0884 -26.0871 -23.7481 -23.7470 -21.5201 -21.5196 -17.8284 -17.8278 -16.9777 -16.9767 -14.6490 -14.6469 -14.4250 -14.4247 -13.3526 -13.3525 -12.3235 -12.3230 -11.5896 -11.5876 -11.5095 -11.5076 -10.8445 -10.8434 -10.5567 -10.5555 -10.2328 -10.2285 -10.0517 -10.0482 -9.9596 -9.9570 -9.5786 -9.5776 -8.9197 -8.9191 -8.1342 -8.1331 -8.0355 -8.0342 -7.6884 -7.6866 -7.4909 -7.4886 -7.2028 -7.1968 -5.4987 -5.4957 -4.7913 -4.7906 -3.6450 -3.6432 -2.1344 -2.1267 -1.9752 -1.9692 -1.4580 -1.4549 -1.0370 -1.0305 -0.5760 -0.5725 -0.2913 -0.2844 0.0066 0.0289 0.1206 0.1459 0.3217 0.3342 0.6751 0.6799 0.9198 0.9231 1.0834 1.0867 1.2285 1.2324 1.2737 1.2767 1.6672 1.6715 1.9777 1.9820 2.2569 2.2641 2.3942 2.4034 2.4758 2.4939 2.5678 2.5731 2.7190 2.7297 2.9327 2.9355 3.1146 3.1202 4.3646 4.3799 4.5764 4.5785 5.2238 5.2310 5.5909 5.6013 5.7465 5.7525 6.0052 6.0136 6.3481 6.3578 6.6598 6.6701 6.8530 6.8605 7.1284 7.1495 7.2396 7.2590 7.5258 7.5310 7.7415 7.7554 7.8586 7.8736 7.9753 7.9886 8.0787 8.0946 8.3127 8.3385 8.5088 8.5157 k = 0.0000 0.0000 0.0000 ( 15297 PWs) bands (ev): ************************************************************************ ************************************-149.3329-149.3329-147.8992-147.8992 -137.1627-137.1627-129.2915-129.2915-128.5482-128.5482-112.9210-112.9210 -35.8674 -35.8674 -31.0365 -31.0365 -28.3454 -28.3454 -26.0898 -26.0898 -23.7497 -23.7497 -21.5228 -21.5228 -17.8308 -17.8308 -16.9799 -16.9799 -14.6501 -14.6501 -14.4273 -14.4273 -13.3539 -13.3539 -12.3248 -12.3248 -11.5897 -11.5897 -11.5103 -11.5103 -10.8449 -10.8449 -10.5563 -10.5563 -10.2305 -10.2305 -10.0513 -10.0513 -9.9588 -9.9588 -9.5780 -9.5780 -8.9195 -8.9195 -8.1336 -8.1336 -8.0348 -8.0348 -7.6884 -7.6884 -7.4905 -7.4905 -7.2010 -7.2010 -5.4975 -5.4975 -4.7909 -4.7909 -3.6441 -3.6441 -2.1317 -2.1317 -1.9724 -1.9724 -1.4565 -1.4565 -1.0348 -1.0348 -0.5744 -0.5744 -0.2882 -0.2882 0.0173 0.0173 0.1336 0.1336 0.3273 0.3273 0.6777 0.6777 0.9215 0.9215 1.0856 1.0856 1.2306 1.2306 1.2754 1.2754 1.6692 1.6692 1.9799 1.9799 2.2613 2.2613 2.3986 2.3986 2.4855 2.4855 2.5700 2.5700 2.7240 2.7240 2.9342 2.9342 3.1180 3.1180 4.3709 4.3709 4.5774 4.5774 5.2272 5.2272 5.5957 5.5957 5.7494 5.7494 6.0092 6.0092 6.3529 6.3529 6.6651 6.6651 6.8568 6.8568 7.1390 7.1390 7.2510 7.2510 7.5294 7.5294 7.7502 7.7502 7.8665 7.8665 7.9830 7.9830 8.0872 8.0872 8.3261 8.3261 8.5130 8.5130 Writing output data file Tl3SbS4.save init_run : 2.02s CPU 1.67s WALL ( 1 calls) electrons : 4676.15s CPU 4194.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.22s CPU 0.59s WALL ( 1 calls) Called by electrons: c_bands : 4676.14s CPU 4194.05s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.73s CPU 0.42s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.45s WALL ( 203 calls) cegterg : 4435.78s CPU 4000.76s WALL ( 1217 calls) Called by sum_band: Called by *egterg: h_psi : 2400.84s CPU 1904.66s WALL ( 24289 calls) s_psi : 305.46s CPU 304.35s WALL ( 24289 calls) g_psi : 3.44s CPU 3.65s WALL ( 22869 calls) cdiaghg : 1302.16s CPU 1308.55s WALL ( 23072 calls) cegterg:over : 227.86s CPU 227.19s WALL ( 22869 calls) cegterg:upda : 163.23s CPU 164.47s WALL ( 22869 calls) cegterg:last : 107.94s CPU 108.14s WALL ( 3247 calls) cdiaghg:chol : 64.01s CPU 65.44s WALL ( 23072 calls) cdiaghg:inve : 51.14s CPU 52.14s WALL ( 23072 calls) cdiaghg:para : 107.03s CPU 109.18s WALL ( 46144 calls) Called by h_psi: h_psi:vloc : 1923.15s CPU 1430.24s WALL ( 24289 calls) h_psi:vnl : 473.69s CPU 470.13s WALL ( 24289 calls) add_vuspsi : 250.45s CPU 250.44s WALL ( 24289 calls) General routines calbec : 223.04s CPU 219.58s WALL ( 24289 calls) fft : 0.10s CPU 0.06s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 1867.42s CPU 1375.61s WALL ( 5997520 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.48s CPU 13.86s WALL ( 406 calls) Parallel routines fft_scatter : 764.49s CPU 769.32s WALL ( 5997543 calls) PWSCF : 1h20m CPU 1h12m WALL This run was terminated on: 21:41:56 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=