Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 10: 9:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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: ./Zr.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 45 45 12 1600 1600 229 Max 46 46 13 1605 1605 234 Sum 3291 3291 909 115389 115389 16629 bravais-lattice index = 14 lattice parameter (alat) = 14.4825 a.u. unit-cell volume = 2413.8509 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.482509 celldm(2)= 1.000000 celldm(3)= 0.998197 celldm(4)= 0.450673 celldm(5)= 0.450673 celldm(6)= 0.167331 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.167331 0.985901 0.000000 ) a(3) = ( 0.449860 0.379942 0.806020 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.169723 -0.478121 ) b(2) = ( 0.000000 1.014301 -0.478121 ) b(3) = ( 0.000000 0.000000 1.240664 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 222 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 2) = ( 0.0149922 0.0126621 -0.0142304), wk = 0.0045045 k( 3) = ( 0.0299843 0.0253241 -0.0284607), wk = 0.0045045 k( 4) = ( 0.0449765 0.0379862 -0.0426911), wk = 0.0045045 k( 5) = ( 0.0599687 0.0506482 -0.0569215), wk = 0.0045045 k( 6) = ( 0.0749609 0.0633103 -0.0711518), wk = 0.0045045 k( 7) = ( 0.0899531 0.0759723 -0.0853822), wk = 0.0045045 k( 8) = ( 0.1049452 0.0886344 -0.0996126), wk = 0.0045045 k( 9) = ( 0.1199374 0.1012964 -0.1138429), wk = 0.0045045 k( 10) = ( 0.1349296 0.1139585 -0.1280733), wk = 0.0045045 k( 11) = ( 0.1499218 0.1266205 -0.1423036), wk = 0.0045045 k( 12) = ( 0.1649139 0.1392826 -0.1565340), wk = 0.0045045 k( 13) = ( 0.1799061 0.1519446 -0.1707644), wk = 0.0045045 k( 14) = ( 0.1948983 0.1646067 -0.1849947), wk = 0.0045045 k( 15) = ( 0.2098905 0.1772687 -0.1992251), wk = 0.0045045 k( 16) = ( 0.2248826 0.1899308 -0.2134555), wk = 0.0045045 k( 17) = ( 0.2398748 0.2025928 -0.2276858), wk = 0.0045045 k( 18) = ( 0.2548670 0.2152549 -0.2419162), wk = 0.0045045 k( 19) = ( 0.2698592 0.2279169 -0.2561466), wk = 0.0045045 k( 20) = ( 0.2848514 0.2405790 -0.2703769), wk = 0.0045045 k( 21) = ( 0.2998435 0.2532410 -0.2846073), wk = 0.0045045 k( 22) = ( 0.3148357 0.2659031 -0.2988377), wk = 0.0045045 k( 23) = ( 0.3298279 0.2785651 -0.3130680), wk = 0.0045045 k( 24) = ( 0.3448201 0.2912272 -0.3272984), wk = 0.0045045 k( 25) = ( 0.3598122 0.3038892 -0.3415287), wk = 0.0045045 k( 26) = ( 0.3748044 0.3165513 -0.3557591), wk = 0.0045045 k( 27) = ( 0.3897966 0.3292133 -0.3699895), wk = 0.0045045 k( 28) = ( 0.4047888 0.3418754 -0.3842198), wk = 0.0045045 k( 29) = ( 0.4197809 0.3545375 -0.3984502), wk = 0.0045045 k( 30) = ( 0.4347731 0.3671995 -0.4126806), wk = 0.0045045 k( 31) = ( 0.4497653 0.3798616 -0.4269109), wk = 0.0045045 k( 32) = ( 0.4647575 0.3925236 -0.4411413), wk = 0.0045045 k( 33) = ( 0.4797497 0.4051857 -0.4553717), wk = 0.0045045 k( 34) = ( 0.4797497 0.4051857 -0.4553717), wk = 0.0045045 k( 35) = ( 0.4899795 0.4138256 -0.4370427), wk = 0.0045045 k( 36) = ( 0.5002093 0.4224655 -0.4187138), wk = 0.0045045 k( 37) = ( 0.5104392 0.4311054 -0.4003849), wk = 0.0045045 k( 38) = ( 0.5206690 0.4397453 -0.3820559), wk = 0.0045045 k( 39) = ( 0.5308989 0.4483851 -0.3637270), wk = 0.0045045 k( 40) = ( 0.5411287 0.4570250 -0.3453981), wk = 0.0045045 k( 41) = ( 0.5513586 0.4656649 -0.3270691), wk = 0.0045045 k( 42) = ( 0.5615884 0.4743048 -0.3087402), wk = 0.0045045 k( 43) = ( 0.5718183 0.4829447 -0.2904112), wk = 0.0045045 k( 44) = ( 0.5718183 0.4829447 -0.2904112), wk = 0.0045045 k( 45) = ( 0.5680384 0.4797523 -0.2676417), wk = 0.0045045 k( 46) = ( 0.5642585 0.4765599 -0.2448721), wk = 0.0045045 k( 47) = ( 0.5604786 0.4733675 -0.2221025), wk = 0.0045045 k( 48) = ( 0.5566986 0.4701750 -0.1993329), wk = 0.0045045 k( 49) = ( 0.5529187 0.4669826 -0.1765633), wk = 0.0045045 k( 50) = ( 0.5491388 0.4637902 -0.1537938), wk = 0.0045045 k( 51) = ( 0.5453589 0.4605978 -0.1310242), wk = 0.0045045 k( 52) = ( 0.5415790 0.4574053 -0.1082546), wk = 0.0045045 k( 53) = ( 0.5377991 0.4542129 -0.0854850), wk = 0.0045045 k( 54) = ( 0.5340192 0.4510205 -0.0627154), wk = 0.0045045 k( 55) = ( 0.5302393 0.4478281 -0.0399459), wk = 0.0045045 k( 56) = ( 0.5264594 0.4446356 -0.0171763), wk = 0.0045045 k( 57) = ( 0.5226795 0.4414432 0.0055933), wk = 0.0045045 k( 58) = ( 0.5188995 0.4382508 0.0283629), wk = 0.0045045 k( 59) = ( 0.5151196 0.4350583 0.0511325), wk = 0.0045045 k( 60) = ( 0.5113397 0.4318659 0.0739020), wk = 0.0045045 k( 61) = ( 0.5075598 0.4286735 0.0966716), wk = 0.0045045 k( 62) = ( 0.5037799 0.4254811 0.1194412), wk = 0.0045045 k( 63) = ( 0.5000000 0.4222886 0.1422108), wk = 0.0045045 k( 64) = ( 0.5000000 0.4222886 0.1422108), wk = 0.0045045 k( 65) = ( 0.5148975 0.4046496 0.1422108), wk = 0.0045045 k( 66) = ( 0.5297951 0.3870106 0.1422108), wk = 0.0045045 k( 67) = ( 0.5446926 0.3693715 0.1422108), wk = 0.0045045 k( 68) = ( 0.5595901 0.3517325 0.1422108), wk = 0.0045045 k( 69) = ( 0.5744877 0.3340935 0.1422108), wk = 0.0045045 k( 70) = ( 0.5893852 0.3164544 0.1422108), wk = 0.0045045 k( 71) = ( 0.6042827 0.2988154 0.1422108), wk = 0.0045045 k( 72) = ( 0.6191802 0.2811763 0.1422108), wk = 0.0045045 k( 73) = ( 0.6340778 0.2635373 0.1422108), wk = 0.0045045 k( 74) = ( 0.6489753 0.2458983 0.1422108), wk = 0.0045045 k( 75) = ( 0.6638728 0.2282592 0.1422108), wk = 0.0045045 k( 76) = ( 0.6787703 0.2106202 0.1422108), wk = 0.0045045 k( 77) = ( 0.6936679 0.1929812 0.1422108), wk = 0.0045045 k( 78) = ( 0.7085654 0.1753421 0.1422108), wk = 0.0045045 k( 79) = ( 0.7234629 0.1577031 0.1422108), wk = 0.0045045 k( 80) = ( 0.2765371 -0.3274266 0.6203321), wk = 0.0045045 k( 81) = ( 0.2611739 -0.3092362 0.6203321), wk = 0.0045045 k( 82) = ( 0.2458107 -0.2910459 0.6203321), wk = 0.0045045 k( 83) = ( 0.2304476 -0.2728555 0.6203321), wk = 0.0045045 k( 84) = ( 0.2150844 -0.2546651 0.6203321), wk = 0.0045045 k( 85) = ( 0.1997212 -0.2364748 0.6203321), wk = 0.0045045 k( 86) = ( 0.1843580 -0.2182844 0.6203321), wk = 0.0045045 k( 87) = ( 0.1689949 -0.2000940 0.6203321), wk = 0.0045045 k( 88) = ( 0.1536317 -0.1819037 0.6203321), wk = 0.0045045 k( 89) = ( 0.1382685 -0.1637133 0.6203321), wk = 0.0045045 k( 90) = ( 0.1229054 -0.1455229 0.6203321), wk = 0.0045045 k( 91) = ( 0.1075422 -0.1273326 0.6203321), wk = 0.0045045 k( 92) = ( 0.0921790 -0.1091422 0.6203321), wk = 0.0045045 k( 93) = ( 0.0768159 -0.0909518 0.6203321), wk = 0.0045045 k( 94) = ( 0.0614527 -0.0727615 0.6203321), wk = 0.0045045 k( 95) = ( 0.0460895 -0.0545711 0.6203321), wk = 0.0045045 k( 96) = ( 0.0307263 -0.0363807 0.6203321), wk = 0.0045045 k( 97) = ( 0.0153632 -0.0181904 0.6203321), wk = 0.0045045 k( 98) = ( 0.0000000 0.0000000 0.6203321), wk = 0.0045045 k( 99) = ( 0.0000000 0.0000000 0.6203321), wk = 0.0045045 k( 100) = ( 0.0184610 0.0155917 0.6203321), wk = 0.0045045 k( 101) = ( 0.0369220 0.0311835 0.6203321), wk = 0.0045045 k( 102) = ( 0.0553830 0.0467752 0.6203321), wk = 0.0045045 k( 103) = ( 0.0738440 0.0623670 0.6203321), wk = 0.0045045 k( 104) = ( 0.0923050 0.0779587 0.6203321), wk = 0.0045045 k( 105) = ( 0.1107660 0.0935505 0.6203321), wk = 0.0045045 k( 106) = ( 0.1292270 0.1091422 0.6203321), wk = 0.0045045 k( 107) = ( 0.1476880 0.1247339 0.6203321), wk = 0.0045045 k( 108) = ( 0.1661490 0.1403257 0.6203321), wk = 0.0045045 k( 109) = ( 0.1846100 0.1559174 0.6203321), wk = 0.0045045 k( 110) = ( 0.2030710 0.1715092 0.6203321), wk = 0.0045045 k( 111) = ( 0.2215320 0.1871009 0.6203321), wk = 0.0045045 k( 112) = ( 0.2399930 0.2026927 0.6203321), wk = 0.0045045 k( 113) = ( 0.2584540 0.2182844 0.6203321), wk = 0.0045045 k( 114) = ( 0.2769150 0.2338761 0.6203321), wk = 0.0045045 k( 115) = ( 0.2953760 0.2494679 0.6203321), wk = 0.0045045 k( 116) = ( 0.3138370 0.2650596 0.6203321), wk = 0.0045045 k( 117) = ( 0.3322980 0.2806514 0.6203321), wk = 0.0045045 k( 118) = ( 0.3507590 0.2962431 0.6203321), wk = 0.0045045 k( 119) = ( 0.3692200 0.3118348 0.6203321), wk = 0.0045045 k( 120) = ( 0.3876810 0.3274266 0.6203321), wk = 0.0045045 k( 121) = ( 0.3876810 0.3274266 0.6203321), wk = 0.0045045 k( 122) = ( 0.4011813 0.3388286 0.6051657), wk = 0.0045045 k( 123) = ( 0.4146815 0.3502306 0.5899992), wk = 0.0045045 k( 124) = ( 0.4281817 0.3616326 0.5748328), wk = 0.0045045 k( 125) = ( 0.6123190 -0.4971501 0.1422108), wk = 0.0045045 k( 126) = ( 0.6020891 -0.5057900 0.1238819), wk = 0.0045045 k( 127) = ( 0.5918593 -0.5144299 0.1055529), wk = 0.0045045 k( 128) = ( 0.5816294 -0.5230698 0.0872240), wk = 0.0045045 k( 129) = ( 0.5713996 -0.5317097 0.0688951), wk = 0.0045045 k( 130) = ( 0.5611697 -0.5403496 0.0505661), wk = 0.0045045 k( 131) = ( 0.5509399 -0.5489895 0.0322372), wk = 0.0045045 k( 132) = ( 0.5407100 -0.5576294 0.0139082), wk = 0.0045045 k( 133) = ( 0.5304802 -0.5662693 -0.0044207), wk = 0.0045045 k( 134) = ( 0.5202503 -0.5749091 -0.0227496), wk = 0.0045045 k( 135) = ( 0.5202503 -0.5749091 -0.0227496), wk = 0.0045045 k( 136) = ( 0.5101252 -0.5834606 -0.0113748), wk = 0.0045045 k( 137) = ( 0.5000000 -0.5920121 -0.0000000), wk = 0.0045045 k( 138) = ( 0.5000000 -0.5920121 -0.0000000), wk = 0.0045045 k( 139) = ( 0.4843750 -0.5735118 -0.0000000), wk = 0.0045045 k( 140) = ( 0.4687500 -0.5550114 -0.0000000), wk = 0.0045045 k( 141) = ( 0.4531250 -0.5365110 -0.0000000), wk = 0.0045045 k( 142) = ( 0.4375000 -0.5180106 -0.0000000), wk = 0.0045045 k( 143) = ( 0.4218750 -0.4995102 -0.0000000), wk = 0.0045045 k( 144) = ( 0.4062500 -0.4810099 -0.0000000), wk = 0.0045045 k( 145) = ( 0.3906250 -0.4625095 -0.0000000), wk = 0.0045045 k( 146) = ( 0.3750000 -0.4440091 -0.0000000), wk = 0.0045045 k( 147) = ( 0.3593750 -0.4255087 -0.0000000), wk = 0.0045045 k( 148) = ( 0.3437500 -0.4070083 -0.0000000), wk = 0.0045045 k( 149) = ( 0.3281250 -0.3885080 -0.0000000), wk = 0.0045045 k( 150) = ( 0.3125000 -0.3700076 -0.0000000), wk = 0.0045045 k( 151) = ( 0.2968750 -0.3515072 -0.0000000), wk = 0.0045045 k( 152) = ( 0.2812500 -0.3330068 -0.0000000), wk = 0.0045045 k( 153) = ( 0.2656250 -0.3145064 -0.0000000), wk = 0.0045045 k( 154) = ( 0.2500000 -0.2960061 -0.0000000), wk = 0.0045045 k( 155) = ( 0.2343750 -0.2775057 -0.0000000), wk = 0.0045045 k( 156) = ( 0.2187500 -0.2590053 -0.0000000), wk = 0.0045045 k( 157) = ( 0.2031250 -0.2405049 -0.0000000), wk = 0.0045045 k( 158) = ( 0.1875000 -0.2220046 -0.0000000), wk = 0.0045045 k( 159) = ( 0.1718750 -0.2035042 -0.0000000), wk = 0.0045045 k( 160) = ( 0.1562500 -0.1850038 -0.0000000), wk = 0.0045045 k( 161) = ( 0.1406250 -0.1665034 -0.0000000), wk = 0.0045045 k( 162) = ( 0.1250000 -0.1480030 -0.0000000), wk = 0.0045045 k( 163) = ( 0.1093750 -0.1295027 -0.0000000), wk = 0.0045045 k( 164) = ( 0.0937500 -0.1110023 -0.0000000), wk = 0.0045045 k( 165) = ( 0.0781250 -0.0925019 -0.0000000), wk = 0.0045045 k( 166) = ( 0.0625000 -0.0740015 -0.0000000), wk = 0.0045045 k( 167) = ( 0.0468750 -0.0555011 -0.0000000), wk = 0.0045045 k( 168) = ( 0.0312500 -0.0370008 -0.0000000), wk = 0.0045045 k( 169) = ( 0.0156250 -0.0185004 -0.0000000), wk = 0.0045045 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 172) = ( 0.0217391 -0.0036896 -0.0103939), wk = 0.0045045 k( 173) = ( 0.0434783 -0.0073793 -0.0207879), wk = 0.0045045 k( 174) = ( 0.0652174 -0.0110689 -0.0311818), wk = 0.0045045 k( 175) = ( 0.0869565 -0.0147586 -0.0415758), wk = 0.0045045 k( 176) = ( 0.1086957 -0.0184482 -0.0519697), wk = 0.0045045 k( 177) = ( 0.1304348 -0.0221378 -0.0623636), wk = 0.0045045 k( 178) = ( 0.1521739 -0.0258275 -0.0727576), wk = 0.0045045 k( 179) = ( 0.1739130 -0.0295171 -0.0831515), wk = 0.0045045 k( 180) = ( 0.1956522 -0.0332068 -0.0935455), wk = 0.0045045 k( 181) = ( 0.2173913 -0.0368964 -0.1039394), wk = 0.0045045 k( 182) = ( 0.2391304 -0.0405861 -0.1143333), wk = 0.0045045 k( 183) = ( 0.2608696 -0.0442757 -0.1247273), wk = 0.0045045 k( 184) = ( 0.2826087 -0.0479653 -0.1351212), wk = 0.0045045 k( 185) = ( 0.3043478 -0.0516550 -0.1455152), wk = 0.0045045 k( 186) = ( 0.3260870 -0.0553446 -0.1559091), wk = 0.0045045 k( 187) = ( 0.3478261 -0.0590343 -0.1663031), wk = 0.0045045 k( 188) = ( 0.3695652 -0.0627239 -0.1766970), wk = 0.0045045 k( 189) = ( 0.3913044 -0.0664135 -0.1870909), wk = 0.0045045 k( 190) = ( 0.4130435 -0.0701032 -0.1974849), wk = 0.0045045 k( 191) = ( 0.4347826 -0.0737928 -0.2078788), wk = 0.0045045 k( 192) = ( 0.4565217 -0.0774825 -0.2182728), wk = 0.0045045 k( 193) = ( 0.4782609 -0.0811721 -0.2286667), wk = 0.0045045 k( 194) = ( 0.5000000 -0.0848617 -0.2390606), wk = 0.0045045 k( 195) = ( 0.5000000 -0.0848617 0.3812714), wk = 0.0045045 k( 196) = ( 0.4814815 -0.0817187 0.3671503), wk = 0.0045045 k( 197) = ( 0.4629630 -0.0785757 0.3530291), wk = 0.0045045 k( 198) = ( 0.4444444 -0.0754327 0.3389079), wk = 0.0045045 k( 199) = ( 0.4259259 -0.0722896 0.3247868), wk = 0.0045045 k( 200) = ( 0.4074074 -0.0691466 0.3106656), wk = 0.0045045 k( 201) = ( 0.3888889 -0.0660036 0.2965444), wk = 0.0045045 k( 202) = ( 0.3703704 -0.0628606 0.2824233), wk = 0.0045045 k( 203) = ( 0.3518519 -0.0597175 0.2683021), wk = 0.0045045 k( 204) = ( 0.3333333 -0.0565745 0.2541810), wk = 0.0045045 k( 205) = ( 0.3148148 -0.0534315 0.2400598), wk = 0.0045045 k( 206) = ( 0.2962963 -0.0502884 0.2259386), wk = 0.0045045 k( 207) = ( 0.2777778 -0.0471454 0.2118175), wk = 0.0045045 k( 208) = ( 0.2592593 -0.0440024 0.1976963), wk = 0.0045045 k( 209) = ( 0.2407407 -0.0408594 0.1835751), wk = 0.0045045 k( 210) = ( 0.2222222 -0.0377163 0.1694540), wk = 0.0045045 k( 211) = ( 0.2037037 -0.0345733 0.1553328), wk = 0.0045045 k( 212) = ( 0.1851852 -0.0314303 0.1412116), wk = 0.0045045 k( 213) = ( 0.1666667 -0.0282872 0.1270905), wk = 0.0045045 k( 214) = ( 0.1481482 -0.0251442 0.1129693), wk = 0.0045045 k( 215) = ( 0.1296296 -0.0220012 0.0988481), wk = 0.0045045 k( 216) = ( 0.1111111 -0.0188582 0.0847270), wk = 0.0045045 k( 217) = ( 0.0925926 -0.0157151 0.0706058), wk = 0.0045045 k( 218) = ( 0.0740741 -0.0125721 0.0564847), wk = 0.0045045 k( 219) = ( 0.0555556 -0.0094291 0.0423635), wk = 0.0045045 k( 220) = ( 0.0370370 -0.0062861 0.0282423), wk = 0.0045045 k( 221) = ( 0.0185185 -0.0031430 0.0141212), wk = 0.0045045 k( 222) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 2) = ( 0.0149922 0.0149922 0.0000853), wk = 0.0045045 k( 3) = ( 0.0299843 0.0299844 0.0001705), wk = 0.0045045 k( 4) = ( 0.0449765 0.0449765 0.0002558), wk = 0.0045045 k( 5) = ( 0.0599687 0.0599687 0.0003411), wk = 0.0045045 k( 6) = ( 0.0749609 0.0749609 0.0004264), wk = 0.0045045 k( 7) = ( 0.0899531 0.0899531 0.0005116), wk = 0.0045045 k( 8) = ( 0.1049452 0.1049452 0.0005969), wk = 0.0045045 k( 9) = ( 0.1199374 0.1199374 0.0006822), wk = 0.0045045 k( 10) = ( 0.1349296 0.1349296 0.0007674), wk = 0.0045045 k( 11) = ( 0.1499218 0.1499218 0.0008527), wk = 0.0045045 k( 12) = ( 0.1649139 0.1649139 0.0009380), wk = 0.0045045 k( 13) = ( 0.1799061 0.1799061 0.0010233), wk = 0.0045045 k( 14) = ( 0.1948983 0.1948983 0.0011085), wk = 0.0045045 k( 15) = ( 0.2098905 0.2098905 0.0011938), wk = 0.0045045 k( 16) = ( 0.2248826 0.2248826 0.0012791), wk = 0.0045045 k( 17) = ( 0.2398748 0.2398748 0.0013643), wk = 0.0045045 k( 18) = ( 0.2548670 0.2548670 0.0014496), wk = 0.0045045 k( 19) = ( 0.2698592 0.2698592 0.0015349), wk = 0.0045045 k( 20) = ( 0.2848514 0.2848514 0.0016202), wk = 0.0045045 k( 21) = ( 0.2998435 0.2998435 0.0017054), wk = 0.0045045 k( 22) = ( 0.3148357 0.3148357 0.0017907), wk = 0.0045045 k( 23) = ( 0.3298279 0.3298279 0.0018760), wk = 0.0045045 k( 24) = ( 0.3448201 0.3448201 0.0019613), wk = 0.0045045 k( 25) = ( 0.3598122 0.3598122 0.0020465), wk = 0.0045045 k( 26) = ( 0.3748044 0.3748044 0.0021318), wk = 0.0045045 k( 27) = ( 0.3897966 0.3897966 0.0022171), wk = 0.0045045 k( 28) = ( 0.4047888 0.4047888 0.0023023), wk = 0.0045045 k( 29) = ( 0.4197809 0.4197809 0.0023876), wk = 0.0045045 k( 30) = ( 0.4347731 0.4347731 0.0024729), wk = 0.0045045 k( 31) = ( 0.4497653 0.4497653 0.0025581), wk = 0.0045045 k( 32) = ( 0.4647575 0.4647575 0.0026434), wk = 0.0045045 k( 33) = ( 0.4797497 0.4797497 0.0027287), wk = 0.0045045 k( 34) = ( 0.4797497 0.4797497 0.0027287), wk = 0.0045045 k( 35) = ( 0.4899795 0.4899795 0.0253868), wk = 0.0045045 k( 36) = ( 0.5002093 0.5002093 0.0480450), wk = 0.0045045 k( 37) = ( 0.5104392 0.5104392 0.0707031), wk = 0.0045045 k( 38) = ( 0.5206690 0.5206691 0.0933613), wk = 0.0045045 k( 39) = ( 0.5308989 0.5308989 0.1160194), wk = 0.0045045 k( 40) = ( 0.5411287 0.5411287 0.1386776), wk = 0.0045045 k( 41) = ( 0.5513586 0.5513586 0.1613357), wk = 0.0045045 k( 42) = ( 0.5615884 0.5615884 0.1839939), wk = 0.0045045 k( 43) = ( 0.5718183 0.5718183 0.2066520), wk = 0.0045045 k( 44) = ( 0.5718183 0.5718183 0.2066520), wk = 0.0045045 k( 45) = ( 0.5680384 0.5680384 0.2220914), wk = 0.0045045 k( 46) = ( 0.5642585 0.5642585 0.2375308), wk = 0.0045045 k( 47) = ( 0.5604786 0.5604786 0.2529701), wk = 0.0045045 k( 48) = ( 0.5566986 0.5566987 0.2684095), wk = 0.0045045 k( 49) = ( 0.5529187 0.5529187 0.2838488), wk = 0.0045045 k( 50) = ( 0.5491388 0.5491388 0.2992882), wk = 0.0045045 k( 51) = ( 0.5453589 0.5453589 0.3147276), wk = 0.0045045 k( 52) = ( 0.5415790 0.5415790 0.3301670), wk = 0.0045045 k( 53) = ( 0.5377991 0.5377991 0.3456063), wk = 0.0045045 k( 54) = ( 0.5340192 0.5340192 0.3610457), wk = 0.0045045 k( 55) = ( 0.5302393 0.5302393 0.3764851), wk = 0.0045045 k( 56) = ( 0.5264594 0.5264594 0.3919244), wk = 0.0045045 k( 57) = ( 0.5226795 0.5226795 0.4073638), wk = 0.0045045 k( 58) = ( 0.5188995 0.5188995 0.4228032), wk = 0.0045045 k( 59) = ( 0.5151196 0.5151196 0.4382425), wk = 0.0045045 k( 60) = ( 0.5113397 0.5113397 0.4536819), wk = 0.0045045 k( 61) = ( 0.5075598 0.5075598 0.4691213), wk = 0.0045045 k( 62) = ( 0.5037799 0.5037799 0.4845606), wk = 0.0045045 k( 63) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 64) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045045 k( 65) = ( 0.5148975 0.4851025 0.5000000), wk = 0.0045045 k( 66) = ( 0.5297951 0.4702049 0.5000000), wk = 0.0045045 k( 67) = ( 0.5446926 0.4553074 0.5000000), wk = 0.0045045 k( 68) = ( 0.5595901 0.4404099 0.5000000), wk = 0.0045045 k( 69) = ( 0.5744877 0.4255123 0.5000000), wk = 0.0045045 k( 70) = ( 0.5893852 0.4106148 0.5000000), wk = 0.0045045 k( 71) = ( 0.6042827 0.3957173 0.5000000), wk = 0.0045045 k( 72) = ( 0.6191802 0.3808198 0.5000000), wk = 0.0045045 k( 73) = ( 0.6340778 0.3659222 0.5000000), wk = 0.0045045 k( 74) = ( 0.6489753 0.3510247 0.5000000), wk = 0.0045045 k( 75) = ( 0.6638728 0.3361272 0.5000000), wk = 0.0045045 k( 76) = ( 0.6787703 0.3212296 0.5000000), wk = 0.0045045 k( 77) = ( 0.6936679 0.3063321 0.5000000), wk = 0.0045045 k( 78) = ( 0.7085654 0.2914346 0.5000000), wk = 0.0045045 k( 79) = ( 0.7234629 0.2765371 0.5000000), wk = 0.0045045 k( 80) = ( 0.2765371 -0.2765371 0.5000000), wk = 0.0045045 k( 81) = ( 0.2611739 -0.2611739 0.5000000), wk = 0.0045045 k( 82) = ( 0.2458107 -0.2458107 0.5000000), wk = 0.0045045 k( 83) = ( 0.2304476 -0.2304476 0.5000000), wk = 0.0045045 k( 84) = ( 0.2150844 -0.2150844 0.5000000), wk = 0.0045045 k( 85) = ( 0.1997212 -0.1997212 0.5000000), wk = 0.0045045 k( 86) = ( 0.1843580 -0.1843580 0.5000000), wk = 0.0045045 k( 87) = ( 0.1689949 -0.1689949 0.5000000), wk = 0.0045045 k( 88) = ( 0.1536317 -0.1536317 0.5000000), wk = 0.0045045 k( 89) = ( 0.1382685 -0.1382685 0.5000000), wk = 0.0045045 k( 90) = ( 0.1229054 -0.1229054 0.5000000), wk = 0.0045045 k( 91) = ( 0.1075422 -0.1075422 0.5000000), wk = 0.0045045 k( 92) = ( 0.0921790 -0.0921790 0.5000000), wk = 0.0045045 k( 93) = ( 0.0768159 -0.0768159 0.5000000), wk = 0.0045045 k( 94) = ( 0.0614527 -0.0614527 0.5000000), wk = 0.0045045 k( 95) = ( 0.0460895 -0.0460895 0.5000000), wk = 0.0045045 k( 96) = ( 0.0307263 -0.0307263 0.5000000), wk = 0.0045045 k( 97) = ( 0.0153632 -0.0153632 0.5000000), wk = 0.0045045 k( 98) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045045 k( 99) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0045045 k( 100) = ( 0.0184610 0.0184610 0.5142288), wk = 0.0045045 k( 101) = ( 0.0369220 0.0369220 0.5284577), wk = 0.0045045 k( 102) = ( 0.0553830 0.0553830 0.5426865), wk = 0.0045045 k( 103) = ( 0.0738440 0.0738440 0.5569153), wk = 0.0045045 k( 104) = ( 0.0923050 0.0923050 0.5711441), wk = 0.0045045 k( 105) = ( 0.1107660 0.1107660 0.5853730), wk = 0.0045045 k( 106) = ( 0.1292270 0.1292270 0.5996018), wk = 0.0045045 k( 107) = ( 0.1476880 0.1476880 0.6138306), wk = 0.0045045 k( 108) = ( 0.1661490 0.1661490 0.6280594), wk = 0.0045045 k( 109) = ( 0.1846100 0.1846100 0.6422883), wk = 0.0045045 k( 110) = ( 0.2030710 0.2030710 0.6565171), wk = 0.0045045 k( 111) = ( 0.2215320 0.2215320 0.6707459), wk = 0.0045045 k( 112) = ( 0.2399930 0.2399930 0.6849747), wk = 0.0045045 k( 113) = ( 0.2584540 0.2584540 0.6992036), wk = 0.0045045 k( 114) = ( 0.2769150 0.2769150 0.7134324), wk = 0.0045045 k( 115) = ( 0.2953760 0.2953760 0.7276612), wk = 0.0045045 k( 116) = ( 0.3138370 0.3138370 0.7418901), wk = 0.0045045 k( 117) = ( 0.3322980 0.3322980 0.7561189), wk = 0.0045045 k( 118) = ( 0.3507590 0.3507590 0.7703477), wk = 0.0045045 k( 119) = ( 0.3692200 0.3692200 0.7845765), wk = 0.0045045 k( 120) = ( 0.3876810 0.3876810 0.7988054), wk = 0.0045045 k( 121) = ( 0.3876810 0.3876810 0.7988054), wk = 0.0045045 k( 122) = ( 0.4011813 0.4011813 0.7969862), wk = 0.0045045 k( 123) = ( 0.4146815 0.4146815 0.7951671), wk = 0.0045045 k( 124) = ( 0.4281817 0.4281817 0.7933480), wk = 0.0045045 k( 125) = ( 0.6123190 -0.3876810 0.2011946), wk = 0.0045045 k( 126) = ( 0.6020891 -0.3979109 0.1785365), wk = 0.0045045 k( 127) = ( 0.5918593 -0.4081407 0.1558783), wk = 0.0045045 k( 128) = ( 0.5816294 -0.4183706 0.1332202), wk = 0.0045045 k( 129) = ( 0.5713996 -0.4286004 0.1105620), wk = 0.0045045 k( 130) = ( 0.5611697 -0.4388303 0.0879039), wk = 0.0045045 k( 131) = ( 0.5509399 -0.4490601 0.0652457), wk = 0.0045045 k( 132) = ( 0.5407100 -0.4592900 0.0425876), wk = 0.0045045 k( 133) = ( 0.5304802 -0.4695198 0.0199295), wk = 0.0045045 k( 134) = ( 0.5202503 -0.4797497 -0.0027287), wk = 0.0045045 k( 135) = ( 0.5202503 -0.4797497 -0.0027287), wk = 0.0045045 k( 136) = ( 0.5101252 -0.4898748 -0.0013643), wk = 0.0045045 k( 137) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0045045 k( 138) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0045045 k( 139) = ( 0.4843750 -0.4843750 -0.0000000), wk = 0.0045045 k( 140) = ( 0.4687500 -0.4687500 -0.0000000), wk = 0.0045045 k( 141) = ( 0.4531250 -0.4531250 -0.0000000), wk = 0.0045045 k( 142) = ( 0.4375000 -0.4375000 -0.0000000), wk = 0.0045045 k( 143) = ( 0.4218750 -0.4218750 -0.0000000), wk = 0.0045045 k( 144) = ( 0.4062500 -0.4062500 -0.0000000), wk = 0.0045045 k( 145) = ( 0.3906250 -0.3906250 -0.0000000), wk = 0.0045045 k( 146) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0045045 k( 147) = ( 0.3593750 -0.3593750 0.0000000), wk = 0.0045045 k( 148) = ( 0.3437500 -0.3437500 -0.0000000), wk = 0.0045045 k( 149) = ( 0.3281250 -0.3281250 0.0000000), wk = 0.0045045 k( 150) = ( 0.3125000 -0.3125000 -0.0000000), wk = 0.0045045 k( 151) = ( 0.2968750 -0.2968750 -0.0000000), wk = 0.0045045 k( 152) = ( 0.2812500 -0.2812500 -0.0000000), wk = 0.0045045 k( 153) = ( 0.2656250 -0.2656250 -0.0000000), wk = 0.0045045 k( 154) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0045045 k( 155) = ( 0.2343750 -0.2343750 -0.0000000), wk = 0.0045045 k( 156) = ( 0.2187500 -0.2187500 -0.0000000), wk = 0.0045045 k( 157) = ( 0.2031250 -0.2031250 -0.0000000), wk = 0.0045045 k( 158) = ( 0.1875000 -0.1875000 -0.0000000), wk = 0.0045045 k( 159) = ( 0.1718750 -0.1718750 -0.0000000), wk = 0.0045045 k( 160) = ( 0.1562500 -0.1562500 -0.0000000), wk = 0.0045045 k( 161) = ( 0.1406250 -0.1406250 -0.0000000), wk = 0.0045045 k( 162) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0045045 k( 163) = ( 0.1093750 -0.1093750 -0.0000000), wk = 0.0045045 k( 164) = ( 0.0937500 -0.0937500 -0.0000000), wk = 0.0045045 k( 165) = ( 0.0781250 -0.0781250 -0.0000000), wk = 0.0045045 k( 166) = ( 0.0625000 -0.0625000 -0.0000000), wk = 0.0045045 k( 167) = ( 0.0468750 -0.0468750 -0.0000000), wk = 0.0045045 k( 168) = ( 0.0312500 -0.0312500 -0.0000000), wk = 0.0045045 k( 169) = ( 0.0156250 -0.0156250 -0.0000000), wk = 0.0045045 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 k( 172) = ( 0.0217391 0.0000000 -0.0000000), wk = 0.0045045 k( 173) = ( 0.0434783 0.0000000 -0.0000000), wk = 0.0045045 k( 174) = ( 0.0652174 0.0000000 -0.0000000), wk = 0.0045045 k( 175) = ( 0.0869565 0.0000000 -0.0000000), wk = 0.0045045 k( 176) = ( 0.1086957 -0.0000000 -0.0000000), wk = 0.0045045 k( 177) = ( 0.1304348 0.0000000 -0.0000000), wk = 0.0045045 k( 178) = ( 0.1521739 0.0000000 -0.0000000), wk = 0.0045045 k( 179) = ( 0.1739130 0.0000000 -0.0000000), wk = 0.0045045 k( 180) = ( 0.1956522 0.0000000 -0.0000000), wk = 0.0045045 k( 181) = ( 0.2173913 -0.0000000 -0.0000000), wk = 0.0045045 k( 182) = ( 0.2391304 0.0000000 -0.0000000), wk = 0.0045045 k( 183) = ( 0.2608696 -0.0000000 -0.0000000), wk = 0.0045045 k( 184) = ( 0.2826087 0.0000000 -0.0000000), wk = 0.0045045 k( 185) = ( 0.3043478 0.0000000 -0.0000000), wk = 0.0045045 k( 186) = ( 0.3260870 0.0000000 -0.0000000), wk = 0.0045045 k( 187) = ( 0.3478261 0.0000000 0.0000000), wk = 0.0045045 k( 188) = ( 0.3695652 0.0000000 -0.0000000), wk = 0.0045045 k( 189) = ( 0.3913044 0.0000000 -0.0000000), wk = 0.0045045 k( 190) = ( 0.4130435 -0.0000000 0.0000000), wk = 0.0045045 k( 191) = ( 0.4347826 0.0000000 -0.0000000), wk = 0.0045045 k( 192) = ( 0.4565217 0.0000000 -0.0000000), wk = 0.0045045 k( 193) = ( 0.4782609 0.0000000 -0.0000000), wk = 0.0045045 k( 194) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0045045 k( 195) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0045045 k( 196) = ( 0.4814815 0.0000000 0.4814815), wk = 0.0045045 k( 197) = ( 0.4629630 0.0000000 0.4629630), wk = 0.0045045 k( 198) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0045045 k( 199) = ( 0.4259259 0.0000000 0.4259259), wk = 0.0045045 k( 200) = ( 0.4074074 0.0000000 0.4074074), wk = 0.0045045 k( 201) = ( 0.3888889 0.0000000 0.3888889), wk = 0.0045045 k( 202) = ( 0.3703704 0.0000000 0.3703704), wk = 0.0045045 k( 203) = ( 0.3518519 0.0000000 0.3518519), wk = 0.0045045 k( 204) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0045045 k( 205) = ( 0.3148148 0.0000000 0.3148148), wk = 0.0045045 k( 206) = ( 0.2962963 0.0000000 0.2962963), wk = 0.0045045 k( 207) = ( 0.2777778 0.0000000 0.2777778), wk = 0.0045045 k( 208) = ( 0.2592593 0.0000000 0.2592593), wk = 0.0045045 k( 209) = ( 0.2407407 0.0000000 0.2407407), wk = 0.0045045 k( 210) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0045045 k( 211) = ( 0.2037037 0.0000000 0.2037037), wk = 0.0045045 k( 212) = ( 0.1851852 0.0000000 0.1851852), wk = 0.0045045 k( 213) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0045045 k( 214) = ( 0.1481482 0.0000000 0.1481482), wk = 0.0045045 k( 215) = ( 0.1296296 0.0000000 0.1296296), wk = 0.0045045 k( 216) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0045045 k( 217) = ( 0.0925926 0.0000000 0.0925926), wk = 0.0045045 k( 218) = ( 0.0740741 0.0000000 0.0740741), wk = 0.0045045 k( 219) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0045045 k( 220) = ( 0.0370370 0.0000000 0.0370370), wk = 0.0045045 k( 221) = ( 0.0185185 0.0000000 0.0185185), wk = 0.0045045 k( 222) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045045 Dense grid: 115389 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 412, 32) NL pseudopotentials 0.30 Mb ( 206, 96) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1603) G-vector shells 0.01 Mb ( 1570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 412, 128) Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.09 Mb ( 96, 2, 32) The potential is recalculated from file : ./Zr.save/charge-density.dat Starting wfc are 108 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 5.7 secs Computing kpt #: 4 total cpu time spent up to now is 7.6 secs Computing kpt #: 5 total cpu time spent up to now is 9.1 secs Computing kpt #: 6 total cpu time spent up to now is 10.7 secs Computing kpt #: 7 total cpu time spent up to now is 12.5 secs Computing kpt #: 8 total cpu time spent up to now is 14.7 secs Computing kpt #: 9 total cpu time spent up to now is 16.6 secs Computing kpt #: 10 total cpu time spent up to now is 18.2 secs Computing kpt #: 11 total cpu time spent up to now is 20.1 secs Computing kpt #: 12 total cpu time spent up to now is 21.7 secs Computing kpt #: 13 total cpu time spent up to now is 23.2 secs Computing kpt #: 14 total cpu time spent up to now is 24.8 secs Computing kpt #: 15 total cpu time spent up to now is 26.2 secs Computing kpt #: 16 total cpu time spent up to now is 27.7 secs Computing kpt #: 17 total cpu time spent up to now is 29.3 secs Computing kpt #: 18 total cpu time spent up to now is 31.1 secs Computing kpt #: 19 total cpu time spent up to now is 32.9 secs Computing kpt #: 20 total cpu time spent up to now is 34.7 secs Computing kpt #: 21 total cpu time spent up to now is 36.8 secs Computing kpt #: 22 total cpu time spent up to now is 38.7 secs Computing kpt #: 23 total cpu time spent up to now is 40.7 secs Computing kpt #: 24 total cpu time spent up to now is 42.6 secs Computing kpt #: 25 total cpu time spent up to now is 44.7 secs Computing kpt #: 26 total cpu time spent up to now is 46.8 secs Computing kpt #: 27 total cpu time spent up to now is 48.8 secs Computing kpt #: 28 total cpu time spent up to now is 50.6 secs Computing kpt #: 29 total cpu time spent up to now is 52.3 secs Computing kpt #: 30 total cpu time spent up to now is 54.2 secs Computing kpt #: 31 total cpu time spent up to now is 55.9 secs Computing kpt #: 32 total cpu time spent up to now is 57.5 secs Computing kpt #: 33 total cpu time spent up to now is 59.0 secs Computing kpt #: 34 total cpu time spent up to now is 60.5 secs Computing kpt #: 35 total cpu time spent up to now is 62.0 secs Computing kpt #: 36 total cpu time spent up to now is 63.6 secs Computing kpt #: 37 total cpu time spent up to now is 65.4 secs Computing kpt #: 38 total cpu time spent up to now is 67.1 secs Computing kpt #: 39 total cpu time spent up to now is 68.7 secs Computing kpt #: 40 total cpu time spent up to now is 70.7 secs Computing kpt #: 41 total cpu time spent up to now is 72.3 secs Computing kpt #: 42 total cpu time spent up to now is 74.2 secs Computing kpt #: 43 total cpu time spent up to now is 76.5 secs Computing kpt #: 44 total cpu time spent up to now is 78.8 secs Computing kpt #: 45 total cpu time spent up to now is 81.5 secs Computing kpt #: 46 total cpu time spent up to now is 84.4 secs Computing kpt #: 47 total cpu time spent up to now is 86.7 secs Computing kpt #: 48 total cpu time spent up to now is 88.7 secs Computing kpt #: 49 total cpu time spent up to now is 90.5 secs Computing kpt #: 50 total cpu time spent up to now is 92.2 secs Computing kpt #: 51 total cpu time spent up to now is 93.9 secs Computing kpt #: 52 total cpu time spent up to now is 96.0 secs Computing kpt #: 53 total cpu time spent up to now is 98.0 secs Computing kpt #: 54 total cpu time spent up to now is 99.9 secs Computing kpt #: 55 total cpu time spent up to now is 102.7 secs Computing kpt #: 56 total cpu time spent up to now is 104.8 secs Computing kpt #: 57 total cpu time spent up to now is 106.7 secs Computing kpt #: 58 total cpu time spent up to now is 108.9 secs Computing kpt #: 59 total cpu time spent up to now is 110.9 secs Computing kpt #: 60 total cpu time spent up to now is 112.7 secs Computing kpt #: 61 total cpu time spent up to now is 114.6 secs Computing kpt #: 62 total cpu time spent up to now is 116.5 secs Computing kpt #: 63 total cpu time spent up to now is 118.4 secs Computing kpt #: 64 total cpu time spent up to now is 120.4 secs Computing kpt #: 65 total cpu time spent up to now is 122.3 secs Computing kpt #: 66 total cpu time spent up to now is 124.2 secs Computing kpt #: 67 total cpu time spent up to now is 126.2 secs Computing kpt #: 68 total cpu time spent up to now is 128.2 secs Computing kpt #: 69 total cpu time spent up to now is 130.1 secs Computing kpt #: 70 total cpu time spent up to now is 132.2 secs Computing kpt #: 71 total cpu time spent up to now is 134.0 secs Computing kpt #: 72 total cpu time spent up to now is 135.9 secs Computing kpt #: 73 total cpu time spent up to now is 137.6 secs Computing kpt #: 74 total cpu time spent up to now is 139.5 secs Computing kpt #: 75 total cpu time spent up to now is 141.6 secs Computing kpt #: 76 total cpu time spent up to now is 143.6 secs Computing kpt #: 77 total cpu time spent up to now is 145.7 secs Computing kpt #: 78 total cpu time spent up to now is 147.6 secs Computing kpt #: 79 total cpu time spent up to now is 149.5 secs Computing kpt #: 80 total cpu time spent up to now is 151.4 secs Computing kpt #: 81 total cpu time spent up to now is 153.2 secs Computing kpt #: 82 total cpu time spent up to now is 155.1 secs Computing kpt #: 83 total cpu time spent up to now is 156.8 secs Computing kpt #: 84 total cpu time spent up to now is 158.3 secs Computing kpt #: 85 total cpu time spent up to now is 159.9 secs Computing kpt #: 86 total cpu time spent up to now is 161.4 secs Computing kpt #: 87 total cpu time spent up to now is 163.1 secs Computing kpt #: 88 total cpu time spent up to now is 164.9 secs Computing kpt #: 89 total cpu time spent up to now is 166.7 secs Computing kpt #: 90 total cpu time spent up to now is 169.1 secs Computing kpt #: 91 total cpu time spent up to now is 170.8 secs Computing kpt #: 92 total cpu time spent up to now is 172.3 secs Computing kpt #: 93 total cpu time spent up to now is 174.0 secs Computing kpt #: 94 total cpu time spent up to now is 175.6 secs Computing kpt #: 95 total cpu time spent up to now is 177.2 secs Computing kpt #: 96 total cpu time spent up to now is 178.9 secs Computing kpt #: 97 total cpu time spent up to now is 180.5 secs Computing kpt #: 98 total cpu time spent up to now is 182.1 secs Computing kpt #: 99 total cpu time spent up to now is 183.9 secs Computing kpt #: 100 total cpu time spent up to now is 185.5 secs Computing kpt #: 101 total cpu time spent up to now is 187.2 secs Computing kpt #: 102 total cpu time spent up to now is 189.2 secs Computing kpt #: 103 total cpu time spent up to now is 191.2 secs Computing kpt #: 104 total cpu time spent up to now is 193.2 secs Computing kpt #: 105 total cpu time spent up to now is 195.3 secs Computing kpt #: 106 total cpu time spent up to now is 197.5 secs Computing kpt #: 107 total cpu time spent up to now is 199.4 secs Computing kpt #: 108 total cpu time spent up to now is 201.0 secs Computing kpt #: 109 total cpu time spent up to now is 202.7 secs Computing kpt #: 110 total cpu time spent up to now is 204.5 secs Computing kpt #: 111 total cpu time spent up to now is 206.4 secs Computing kpt #: 112 total cpu time spent up to now is 208.2 secs Computing kpt #: 113 total cpu time spent up to now is 210.5 secs Computing kpt #: 114 total cpu time spent up to now is 212.8 secs Computing kpt #: 115 total cpu time spent up to now is 214.8 secs Computing kpt #: 116 total cpu time spent up to now is 216.8 secs Computing kpt #: 117 total cpu time spent up to now is 218.9 secs Computing kpt #: 118 total cpu time spent up to now is 220.9 secs Computing kpt #: 119 total cpu time spent up to now is 223.4 secs Computing kpt #: 120 total cpu time spent up to now is 225.5 secs Computing kpt #: 121 total cpu time spent up to now is 227.6 secs Computing kpt #: 122 total cpu time spent up to now is 229.6 secs Computing kpt #: 123 total cpu time spent up to now is 231.8 secs Computing kpt #: 124 total cpu time spent up to now is 234.0 secs Computing kpt #: 125 total cpu time spent up to now is 236.2 secs Computing kpt #: 126 total cpu time spent up to now is 237.9 secs Computing kpt #: 127 total cpu time spent up to now is 239.4 secs Computing kpt #: 128 total cpu time spent up to now is 240.9 secs Computing kpt #: 129 total cpu time spent up to now is 242.2 secs Computing kpt #: 130 total cpu time spent up to now is 243.6 secs Computing kpt #: 131 total cpu time spent up to now is 244.9 secs Computing kpt #: 132 total cpu time spent up to now is 246.4 secs Computing kpt #: 133 total cpu time spent up to now is 248.1 secs Computing kpt #: 134 total cpu time spent up to now is 249.6 secs Computing kpt #: 135 total cpu time spent up to now is 251.3 secs Computing kpt #: 136 total cpu time spent up to now is 252.7 secs Computing kpt #: 137 total cpu time spent up to now is 254.3 secs Computing kpt #: 138 total cpu time spent up to now is 255.9 secs Computing kpt #: 139 total cpu time spent up to now is 257.4 secs Computing kpt #: 140 total cpu time spent up to now is 259.3 secs Computing kpt #: 141 total cpu time spent up to now is 260.8 secs Computing kpt #: 142 total cpu time spent up to now is 262.5 secs Computing kpt #: 143 total cpu time spent up to now is 264.1 secs Computing kpt #: 144 total cpu time spent up to now is 265.7 secs Computing kpt #: 145 total cpu time spent up to now is 267.4 secs Computing kpt #: 146 total cpu time spent up to now is 268.9 secs Computing kpt #: 147 total cpu time spent up to now is 270.5 secs Computing kpt #: 148 total cpu time spent up to now is 272.1 secs Computing kpt #: 149 total cpu time spent up to now is 273.8 secs Computing kpt #: 150 total cpu time spent up to now is 275.6 secs Computing kpt #: 151 total cpu time spent up to now is 277.5 secs Computing kpt #: 152 total cpu time spent up to now is 279.6 secs Computing kpt #: 153 total cpu time spent up to now is 281.8 secs Computing kpt #: 154 total cpu time spent up to now is 284.0 secs Computing kpt #: 155 total cpu time spent up to now is 286.3 secs Computing kpt #: 156 total cpu time spent up to now is 288.8 secs Computing kpt #: 157 total cpu time spent up to now is 291.2 secs Computing kpt #: 158 total cpu time spent up to now is 293.4 secs Computing kpt #: 159 total cpu time spent up to now is 295.6 secs Computing kpt #: 160 total cpu time spent up to now is 297.7 secs Computing kpt #: 161 total cpu time spent up to now is 299.9 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 303.0 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 306.7 secs Computing kpt #: 164 total cpu time spent up to now is 308.8 secs Computing kpt #: 165 total cpu time spent up to now is 310.5 secs Computing kpt #: 166 total cpu time spent up to now is 312.2 secs Computing kpt #: 167 total cpu time spent up to now is 313.8 secs Computing kpt #: 168 total cpu time spent up to now is 315.4 secs Computing kpt #: 169 total cpu time spent up to now is 317.0 secs Computing kpt #: 170 total cpu time spent up to now is 318.6 secs Computing kpt #: 171 total cpu time spent up to now is 320.2 secs Computing kpt #: 172 total cpu time spent up to now is 321.9 secs Computing kpt #: 173 total cpu time spent up to now is 323.5 secs Computing kpt #: 174 total cpu time spent up to now is 325.0 secs Computing kpt #: 175 total cpu time spent up to now is 326.6 secs Computing kpt #: 176 total cpu time spent up to now is 328.6 secs Computing kpt #: 177 total cpu time spent up to now is 330.7 secs Computing kpt #: 178 total cpu time spent up to now is 332.9 secs Computing kpt #: 179 total cpu time spent up to now is 334.9 secs Computing kpt #: 180 total cpu time spent up to now is 336.8 secs Computing kpt #: 181 total cpu time spent up to now is 338.4 secs Computing kpt #: 182 total cpu time spent up to now is 339.9 secs Computing kpt #: 183 total cpu time spent up to now is 341.6 secs Computing kpt #: 184 total cpu time spent up to now is 343.4 secs Computing kpt #: 185 total cpu time spent up to now is 345.1 secs Computing kpt #: 186 total cpu time spent up to now is 347.0 secs Computing kpt #: 187 total cpu time spent up to now is 349.1 secs Computing kpt #: 188 total cpu time spent up to now is 351.5 secs Computing kpt #: 189 total cpu time spent up to now is 353.8 secs Computing kpt #: 190 total cpu time spent up to now is 355.9 secs Computing kpt #: 191 total cpu time spent up to now is 357.8 secs Computing kpt #: 192 total cpu time spent up to now is 359.6 secs Computing kpt #: 193 total cpu time spent up to now is 361.3 secs Computing kpt #: 194 total cpu time spent up to now is 363.0 secs Computing kpt #: 195 total cpu time spent up to now is 364.5 secs Computing kpt #: 196 total cpu time spent up to now is 366.2 secs Computing kpt #: 197 total cpu time spent up to now is 367.9 secs Computing kpt #: 198 total cpu time spent up to now is 369.7 secs Computing kpt #: 199 total cpu time spent up to now is 371.8 secs Computing kpt #: 200 total cpu time spent up to now is 373.9 secs Computing kpt #: 201 total cpu time spent up to now is 376.0 secs Computing kpt #: 202 total cpu time spent up to now is 378.0 secs Computing kpt #: 203 total cpu time spent up to now is 380.1 secs Computing kpt #: 204 total cpu time spent up to now is 382.3 secs Computing kpt #: 205 total cpu time spent up to now is 384.5 secs Computing kpt #: 206 total cpu time spent up to now is 386.7 secs Computing kpt #: 207 total cpu time spent up to now is 388.8 secs Computing kpt #: 208 total cpu time spent up to now is 391.0 secs Computing kpt #: 209 total cpu time spent up to now is 393.1 secs Computing kpt #: 210 total cpu time spent up to now is 395.6 secs Computing kpt #: 211 total cpu time spent up to now is 398.1 secs Computing kpt #: 212 total cpu time spent up to now is 400.6 secs Computing kpt #: 213 total cpu time spent up to now is 402.8 secs Computing kpt #: 214 total cpu time spent up to now is 404.8 secs Computing kpt #: 215 total cpu time spent up to now is 406.5 secs Computing kpt #: 216 total cpu time spent up to now is 408.2 secs Computing kpt #: 217 total cpu time spent up to now is 410.1 secs Computing kpt #: 218 total cpu time spent up to now is 412.1 secs Computing kpt #: 219 total cpu time spent up to now is 413.8 secs Computing kpt #: 220 total cpu time spent up to now is 415.7 secs Computing kpt #: 221 total cpu time spent up to now is 417.4 secs Computing kpt #: 222 total cpu time spent up to now is 419.0 secs ethr = 4.17E-08, avg # of iterations = 52.3 total cpu time spent up to now is 419.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 14407 PWs) bands (ev): -1.9441 -1.9441 0.1456 0.1456 0.3401 0.3401 0.6663 0.6663 0.7664 0.7664 0.7911 0.7911 1.0900 1.0900 1.1039 1.1039 1.1281 1.1281 1.1439 1.1439 1.1671 1.1671 1.3918 1.3918 1.4230 1.4230 1.4417 1.4417 1.5236 1.5236 1.6030 1.6030 k = 0.0150 0.0127-0.0142 ( 14401 PWs) bands (ev): -1.9424 -1.9424 0.1435 0.1435 0.3392 0.3392 0.6643 0.6643 0.7681 0.7681 0.7906 0.7906 1.0864 1.0864 1.1021 1.1021 1.1287 1.1287 1.1439 1.1439 1.1701 1.1701 1.3878 1.3878 1.4173 1.4173 1.4508 1.4508 1.5249 1.5249 1.6010 1.6010 k = 0.0300 0.0253-0.0285 ( 14399 PWs) bands (ev): -1.9373 -1.9373 0.1372 0.1372 0.3367 0.3367 0.6587 0.6587 0.7731 0.7731 0.7891 0.7891 1.0775 1.0775 1.0970 1.0970 1.1288 1.1288 1.1453 1.1453 1.1771 1.1771 1.3771 1.3771 1.4108 1.4108 1.4673 1.4673 1.5280 1.5280 1.5955 1.5955 k = 0.0450 0.0380-0.0427 ( 14388 PWs) bands (ev): -1.9288 -1.9288 0.1269 0.1269 0.3324 0.3324 0.6496 0.6496 0.7802 0.7802 0.7873 0.7873 1.0659 1.0659 1.0903 1.0903 1.1261 1.1261 1.1494 1.1494 1.1847 1.1847 1.3629 1.3629 1.4074 1.4075 1.4855 1.4855 1.5309 1.5309 1.5877 1.5877 k = 0.0600 0.0506-0.0569 ( 14384 PWs) bands (ev): -1.9169 -1.9169 0.1128 0.1128 0.3262 0.3262 0.6375 0.6375 0.7808 0.7808 0.7935 0.7935 1.0531 1.0531 1.0829 1.0829 1.1209 1.1210 1.1550 1.1550 1.1910 1.1910 1.3476 1.3476 1.4073 1.4073 1.5022 1.5022 1.5344 1.5344 1.5791 1.5791 k = 0.0750 0.0633-0.0712 ( 14391 PWs) bands (ev): -1.9016 -1.9016 0.0954 0.0954 0.3179 0.3179 0.6231 0.6231 0.7759 0.7759 0.8062 0.8062 1.0402 1.0402 1.0750 1.0750 1.1147 1.1147 1.1607 1.1607 1.1951 1.1951 1.3328 1.3328 1.4095 1.4095 1.5094 1.5094 1.5445 1.5445 1.5718 1.5718 k = 0.0900 0.0760-0.0854 ( 14394 PWs) bands (ev): -1.8829 -1.8829 0.0750 0.0750 0.3073 0.3073 0.6070 0.6070 0.7696 0.7696 0.8206 0.8206 1.0279 1.0279 1.0662 1.0662 1.1086 1.1086 1.1659 1.1659 1.1969 1.1969 1.3192 1.3192 1.4127 1.4127 1.5064 1.5064 1.5528 1.5528 1.5763 1.5763 k = 0.1049 0.0886-0.0996 ( 14382 PWs) bands (ev): -1.8609 -1.8609 0.0520 0.0520 0.2943 0.2943 0.5897 0.5897 0.7622 0.7622 0.8360 0.8360 1.0163 1.0163 1.0558 1.0558 1.1039 1.1039 1.1700 1.1700 1.1969 1.1969 1.3071 1.3071 1.4141 1.4141 1.5010 1.5010 1.5483 1.5483 1.5985 1.5985 k = 0.1199 0.1013-0.1138 ( 14387 PWs) bands (ev): -1.8356 -1.8356 0.0267 0.0267 0.2788 0.2788 0.5718 0.5718 0.7541 0.7541 0.8516 0.8516 1.0059 1.0059 1.0434 1.0434 1.1018 1.1018 1.1727 1.1727 1.1954 1.1954 1.2967 1.2967 1.4107 1.4107 1.4978 1.4978 1.5424 1.5424 1.6111 1.6111 k = 0.1349 0.1140-0.1281 ( 14394 PWs) bands (ev): -1.8070 -1.8070 -0.0006 -0.0006 0.2606 0.2606 0.5537 0.5537 0.7456 0.7456 0.8666 0.8666 0.9967 0.9967 1.0290 1.0290 1.1027 1.1027 1.1736 1.1736 1.1927 1.1927 1.2884 1.2884 1.4011 1.4011 1.4985 1.4985 1.5375 1.5375 1.5956 1.5956 k = 0.1499 0.1266-0.1423 ( 14397 PWs) bands (ev): -1.7752 -1.7752 -0.0294 -0.0294 0.2398 0.2398 0.5359 0.5359 0.7369 0.7369 0.8804 0.8804 0.9887 0.9887 1.0128 1.0128 1.1068 1.1068 1.1727 1.1727 1.1885 1.1885 1.2821 1.2821 1.3867 1.3867 1.5023 1.5023 1.5330 1.5330 1.5818 1.5818 k = 0.1649 0.1393-0.1565 ( 14401 PWs) bands (ev): -1.7402 -1.7402 -0.0596 -0.0596 0.2167 0.2167 0.5184 0.5184 0.7284 0.7284 0.8925 0.8925 0.9819 0.9819 0.9954 0.9954 1.1135 1.1135 1.1700 1.1700 1.1829 1.1829 1.2781 1.2781 1.3699 1.3699 1.5074 1.5074 1.5270 1.5270 1.5736 1.5736 k = 0.1799 0.1519-0.1708 ( 14407 PWs) bands (ev): -1.7020 -1.7020 -0.0907 -0.0907 0.1914 0.1914 0.5016 0.5016 0.7203 0.7203 0.9020 0.9020 0.9739 0.9739 0.9798 0.9798 1.1217 1.1217 1.1660 1.1660 1.1759 1.1759 1.2763 1.2763 1.3528 1.3528 1.5095 1.5095 1.5218 1.5218 1.5718 1.5719 k = 0.1949 0.1646-0.1850 ( 14411 PWs) bands (ev): -1.6607 -1.6607 -0.1224 -0.1224 0.1645 0.1645 0.4853 0.4853 0.7128 0.7128 0.9075 0.9075 0.9589 0.9589 0.9735 0.9735 1.1286 1.1286 1.1609 1.1609 1.1696 1.1696 1.2765 1.2765 1.3368 1.3368 1.5008 1.5008 1.5264 1.5264 1.5749 1.5749 k = 0.2099 0.1773-0.1992 ( 14413 PWs) bands (ev): -1.6163 -1.6163 -0.1546 -0.1546 0.1362 0.1362 0.4697 0.4697 0.7060 0.7060 0.9042 0.9042 0.9480 0.9480 0.9699 0.9699 1.1291 1.1291 1.1518 1.1518 1.1716 1.1716 1.2783 1.2783 1.3230 1.3230 1.4888 1.4888 1.5344 1.5344 1.5808 1.5808 k = 0.2249 0.1899-0.2135 ( 14407 PWs) bands (ev): -1.5690 -1.5690 -0.1868 -0.1868 0.1071 0.1071 0.4548 0.4548 0.6998 0.6998 0.8885 0.8885 0.9468 0.9468 0.9671 0.9671 1.1225 1.1225 1.1396 1.1396 1.1816 1.1816 1.2808 1.2808 1.3124 1.3124 1.4771 1.4771 1.5426 1.5426 1.5889 1.5889 k = 0.2399 0.2026-0.2277 ( 14405 PWs) bands (ev): -1.5189 -1.5189 -0.2189 -0.2189 0.0774 0.0774 0.4405 0.4405 0.6944 0.6944 0.8651 0.8651 0.9509 0.9509 0.9650 0.9650 1.1120 1.1120 1.1260 1.1260 1.1944 1.1944 1.2829 1.2829 1.3062 1.3062 1.4668 1.4668 1.5496 1.5496 1.5990 1.5990 k = 0.2549 0.2153-0.2419 ( 14417 PWs) bands (ev): -1.4659 -1.4659 -0.2505 -0.2505 0.0477 0.0477 0.4269 0.4269 0.6896 0.6896 0.8373 0.8373 0.9566 0.9566 0.9636 0.9636 1.0997 1.0997 1.1119 1.1119 1.2075 1.2075 1.2828 1.2828 1.3055 1.3055 1.4585 1.4585 1.5546 1.5546 1.6106 1.6106 k = 0.2699 0.2279-0.2561 ( 14417 PWs) bands (ev): -1.4103 -1.4103 -0.2813 -0.2813 0.0183 0.0183 0.4140 0.4140 0.6854 0.6854 0.8063 0.8063 0.9601 0.9601 0.9653 0.9653 1.0865 1.0865 1.0979 1.0979 1.2193 1.2193 1.2808 1.2808 1.3097 1.3097 1.4527 1.4527 1.5576 1.5576 1.6219 1.6219 k = 0.2849 0.2406-0.2704 ( 14427 PWs) bands (ev): -1.3522 -1.3522 -0.3113 -0.3113 -0.0105 -0.0105 0.4017 0.4017 0.6816 0.6816 0.7721 0.7721 0.9594 0.9594 0.9717 0.9717 1.0729 1.0729 1.0845 1.0845 1.2293 1.2293 1.2785 1.2785 1.3166 1.3166 1.4499 1.4499 1.5589 1.5589 1.6306 1.6306 k = 0.2998 0.2532-0.2846 ( 14427 PWs) bands (ev): -1.2916 -1.2916 -0.3401 -0.3401 -0.0383 -0.0383 0.3902 0.3902 0.6782 0.6782 0.7346 0.7346 0.9584 0.9584 0.9789 0.9789 1.0593 1.0593 1.0721 1.0721 1.2372 1.2372 1.2760 1.2760 1.3254 1.3254 1.4502 1.4502 1.5591 1.5591 1.6354 1.6354 k = 0.3148 0.2659-0.2988 ( 14421 PWs) bands (ev): -1.2289 -1.2289 -0.3674 -0.3674 -0.0651 -0.0651 0.3794 0.3794 0.6747 0.6747 0.6937 0.6937 0.9576 0.9576 0.9861 0.9861 1.0462 1.0462 1.0610 1.0610 1.2432 1.2432 1.2731 1.2731 1.3358 1.3358 1.4533 1.4533 1.5585 1.5585 1.6367 1.6367 k = 0.3298 0.2786-0.3131 ( 14423 PWs) bands (ev): -1.1642 -1.1642 -0.3932 -0.3932 -0.0905 -0.0905 0.3693 0.3693 0.6486 0.6486 0.6721 0.6721 0.9574 0.9574 0.9927 0.9927 1.0339 1.0339 1.0513 1.0513 1.2479 1.2479 1.2693 1.2693 1.3478 1.3478 1.4588 1.4588 1.5574 1.5574 1.6358 1.6358 k = 0.3448 0.2912-0.3273 ( 14420 PWs) bands (ev): -1.0979 -1.0979 -0.4172 -0.4172 -0.1143 -0.1143 0.3600 0.3600 0.6003 0.6003 0.6688 0.6688 0.9578 0.9578 0.9970 0.9970 1.0241 1.0241 1.0431 1.0431 1.2521 1.2521 1.2641 1.2641 1.3615 1.3615 1.4659 1.4659 1.5561 1.5561 1.6337 1.6337 k = 0.3598 0.3039-0.3415 ( 14424 PWs) bands (ev): -1.0302 -1.0302 -0.4393 -0.4393 -0.1364 -0.1364 0.3515 0.3515 0.5485 0.5485 0.6657 0.6657 0.9591 0.9591 0.9956 0.9956 1.0203 1.0203 1.0363 1.0363 1.2555 1.2555 1.2583 1.2583 1.3768 1.3768 1.4738 1.4738 1.5547 1.5547 1.6308 1.6308 k = 0.3748 0.3166-0.3558 ( 14424 PWs) bands (ev): -0.9617 -0.9617 -0.4590 -0.4590 -0.1567 -0.1567 0.3438 0.3438 0.4933 0.4933 0.6625 0.6625 0.9614 0.9614 0.9882 0.9882 1.0224 1.0224 1.0310 1.0310 1.2485 1.2485 1.2622 1.2622 1.3932 1.3932 1.4817 1.4817 1.5536 1.5536 1.6268 1.6268 k = 0.3898 0.3292-0.3700 ( 14420 PWs) bands (ev): -0.8931 -0.8931 -0.4763 -0.4763 -0.1749 -0.1749 0.3370 0.3370 0.4354 0.4354 0.6594 0.6594 0.9645 0.9645 0.9792 0.9792 1.0245 1.0245 1.0291 1.0291 1.2386 1.2386 1.2686 1.2686 1.4106 1.4106 1.4888 1.4888 1.5529 1.5529 1.6207 1.6207 k = 0.4048 0.3419-0.3842 ( 14412 PWs) bands (ev): -0.8253 -0.8253 -0.4906 -0.4906 -0.1911 -0.1911 0.3309 0.3309 0.3754 0.3754 0.6563 0.6563 0.9675 0.9675 0.9713 0.9713 1.0228 1.0228 1.0323 1.0323 1.2276 1.2276 1.2765 1.2765 1.4283 1.4283 1.4943 1.4943 1.5526 1.5526 1.6114 1.6114 k = 0.4198 0.3545-0.3985 ( 14405 PWs) bands (ev): -0.7600 -0.7600 -0.5013 -0.5013 -0.2051 -0.2051 0.3145 0.3145 0.3258 0.3258 0.6534 0.6534 0.9618 0.9618 0.9732 0.9732 1.0216 1.0216 1.0359 1.0359 1.2158 1.2158 1.2858 1.2858 1.4454 1.4454 1.4976 1.4976 1.5530 1.5530 1.6000 1.6000 k = 0.4348 0.3672-0.4127 ( 14415 PWs) bands (ev): -0.7000 -0.7000 -0.5069 -0.5069 -0.2168 -0.2168 0.2544 0.2544 0.3214 0.3214 0.6508 0.6508 0.9550 0.9550 0.9770 0.9770 1.0219 1.0219 1.0391 1.0391 1.2038 1.2038 1.2962 1.2962 1.4608 1.4608 1.4983 1.4983 1.5541 1.5541 1.5891 1.5891 k = 0.4498 0.3799-0.4269 ( 14406 PWs) bands (ev): -0.6501 -0.6501 -0.5047 -0.5047 -0.2262 -0.2262 0.1974 0.1974 0.3179 0.3179 0.6485 0.6485 0.9494 0.9494 0.9803 0.9803 1.0236 1.0236 1.0416 1.0416 1.1924 1.1924 1.3069 1.3069 1.4718 1.4718 1.4977 1.4977 1.5564 1.5564 1.5808 1.5808 k = 0.4648 0.3925-0.4411 ( 14412 PWs) bands (ev): -0.6166 -0.6166 -0.4918 -0.4918 -0.2333 -0.2333 0.1471 0.1471 0.3153 0.3153 0.6467 0.6467 0.9452 0.9452 0.9826 0.9826 1.0262 1.0262 1.0435 1.0435 1.1824 1.1824 1.3170 1.3170 1.4747 1.4747 1.4993 1.4993 1.5600 1.5600 1.5756 1.5756 k = 0.4797 0.4052-0.4554 ( 14409 PWs) bands (ev): -0.6001 -0.6001 -0.4723 -0.4723 -0.2379 -0.2379 0.1084 0.1084 0.3136 0.3136 0.6454 0.6454 0.9424 0.9424 0.9840 0.9840 1.0287 1.0287 1.0448 1.0448 1.1749 1.1749 1.3252 1.3252 1.4715 1.4715 1.5029 1.5029 1.5644 1.5644 1.5727 1.5727 k = 0.4797 0.4052-0.4554 ( 14409 PWs) bands (ev): -0.6001 -0.6001 -0.4723 -0.4723 -0.2379 -0.2379 0.1084 0.1084 0.3136 0.3136 0.6454 0.6454 0.9424 0.9424 0.9840 0.9840 1.0287 1.0287 1.0448 1.0448 1.1749 1.1749 1.3252 1.3252 1.4715 1.4715 1.5029 1.5029 1.5644 1.5644 1.5727 1.5727 k = 0.4900 0.4138-0.4370 ( 14406 PWs) bands (ev): -0.5994 -0.5994 -0.4703 -0.4703 -0.2395 -0.2395 0.1090 0.1090 0.3037 0.3037 0.6547 0.6547 0.9417 0.9417 0.9805 0.9805 1.0333 1.0333 1.0461 1.0461 1.1749 1.1749 1.3226 1.3226 1.4747 1.4747 1.5035 1.5035 1.5597 1.5597 1.5707 1.5707 k = 0.5002 0.4225-0.4187 ( 14408 PWs) bands (ev): -0.5961 -0.5961 -0.4656 -0.4656 -0.2431 -0.2431 0.1105 0.1105 0.2797 0.2797 0.6737 0.6737 0.9410 0.9410 0.9773 0.9773 1.0395 1.0395 1.0490 1.0490 1.1741 1.1741 1.3191 1.3191 1.4763 1.4763 1.5044 1.5044 1.5532 1.5532 1.5693 1.5693 k = 0.5104 0.4311-0.4004 ( 14394 PWs) bands (ev): -0.5904 -0.5904 -0.4584 -0.4584 -0.2493 -0.2493 0.1129 0.1129 0.2460 0.2460 0.6984 0.6984 0.9402 0.9402 0.9748 0.9748 1.0454 1.0454 1.0547 1.0547 1.1725 1.1725 1.3149 1.3149 1.4756 1.4756 1.5055 1.5055 1.5460 1.5460 1.5688 1.5688 k = 0.5207 0.4397-0.3821 ( 14409 PWs) bands (ev): -0.5822 -0.5822 -0.4485 -0.4485 -0.2587 -0.2587 0.1162 0.1162 0.2074 0.2074 0.7252 0.7252 0.9396 0.9396 0.9734 0.9734 1.0503 1.0503 1.0636 1.0636 1.1704 1.1704 1.3100 1.3100 1.4719 1.4719 1.5062 1.5062 1.5395 1.5395 1.5694 1.5694 k = 0.5309 0.4484-0.3637 ( 14415 PWs) bands (ev): -0.5716 -0.5716 -0.4361 -0.4361 -0.2726 -0.2726 0.1203 0.1203 0.1674 0.1674 0.7518 0.7518 0.9390 0.9390 0.9732 0.9732 1.0550 1.0550 1.0744 1.0744 1.1678 1.1678 1.3047 1.3047 1.4650 1.4650 1.5056 1.5056 1.5349 1.5349 1.5713 1.5713 k = 0.5411 0.4570-0.3454 ( 14415 PWs) bands (ev): -0.5586 -0.5586 -0.4212 -0.4212 -0.2923 -0.2923 0.1250 0.1250 0.1296 0.1296 0.7768 0.7768 0.9386 0.9386 0.9741 0.9741 1.0600 1.0600 1.0864 1.0864 1.1649 1.1649 1.2991 1.2991 1.4550 1.4550 1.5027 1.5027 1.5329 1.5329 1.5746 1.5746 k = 0.5514 0.4657-0.3271 ( 14412 PWs) bands (ev): -0.5432 -0.5432 -0.4038 -0.4038 -0.3192 -0.3192 0.0958 0.0958 0.1310 0.1310 0.7994 0.7994 0.9384 0.9384 0.9762 0.9762 1.0654 1.0654 1.0990 1.0990 1.1617 1.1617 1.2933 1.2933 1.4429 1.4429 1.4971 1.4971 1.5333 1.5334 1.5792 1.5792 k = 0.5616 0.4743-0.3087 ( 14417 PWs) bands (ev): -0.5254 -0.5254 -0.3840 -0.3840 -0.3540 -0.3540 0.0686 0.0686 0.1373 0.1373 0.8192 0.8192 0.9385 0.9385 0.9794 0.9794 1.0711 1.0711 1.1118 1.1118 1.1585 1.1585 1.2876 1.2876 1.4296 1.4296 1.4891 1.4891 1.5357 1.5357 1.5850 1.5850 k = 0.5718 0.4829-0.2904 ( 14411 PWs) bands (ev): -0.5053 -0.5053 -0.3970 -0.3970 -0.3618 -0.3618 0.0484 0.0484 0.1444 0.1444 0.8363 0.8363 0.9390 0.9390 0.9836 0.9836 1.0771 1.0771 1.1241 1.1241 1.1556 1.1556 1.2820 1.2820 1.4159 1.4159 1.4789 1.4789 1.5394 1.5394 1.5918 1.5918 k = 0.5718 0.4829-0.2904 ( 14411 PWs) bands (ev): -0.5053 -0.5053 -0.3970 -0.3970 -0.3618 -0.3618 0.0484 0.0484 0.1444 0.1444 0.8363 0.8363 0.9390 0.9390 0.9836 0.9836 1.0771 1.0771 1.1241 1.1241 1.1556 1.1556 1.2820 1.2820 1.4159 1.4159 1.4789 1.4789 1.5394 1.5394 1.5918 1.5918 k = 0.5680 0.4798-0.2676 ( 14401 PWs) bands (ev): -0.5015 -0.5015 -0.4236 -0.4236 -0.3623 -0.3623 0.0372 0.0372 0.1766 0.1766 0.8508 0.8508 0.9375 0.9375 0.9828 0.9828 1.0825 1.0825 1.1302 1.1302 1.1665 1.1665 1.2682 1.2682 1.3908 1.3908 1.4820 1.4820 1.5470 1.5470 1.5948 1.5948 k = 0.5643 0.4766-0.2449 ( 14406 PWs) bands (ev): -0.5023 -0.5023 -0.4508 -0.4508 -0.3632 -0.3632 0.0283 0.0283 0.2157 0.2157 0.8640 0.8640 0.9362 0.9362 0.9823 0.9823 1.0880 1.0880 1.1332 1.1332 1.1812 1.1812 1.2544 1.2544 1.3652 1.3652 1.4796 1.4796 1.5548 1.5548 1.6010 1.6010 k = 0.5605 0.4734-0.2221 ( 14396 PWs) bands (ev): -0.5092 -0.5092 -0.4781 -0.4781 -0.3608 -0.3608 0.0215 0.0215 0.2593 0.2593 0.8759 0.8759 0.9350 0.9350 0.9820 0.9820 1.0933 1.0933 1.1346 1.1346 1.1974 1.1974 1.2409 1.2409 1.3401 1.3401 1.4720 1.4720 1.5626 1.5626 1.6066 1.6066 k = 0.5567 0.4702-0.1993 ( 14391 PWs) bands (ev): -0.5220 -0.5220 -0.5052 -0.5052 -0.3536 -0.3536 0.0164 0.0164 0.3054 0.3054 0.8866 0.8866 0.9340 0.9340 0.9820 0.9820 1.0982 1.0982 1.1343 1.1343 1.2138 1.2138 1.2283 1.2283 1.3163 1.3163 1.4610 1.4610 1.5700 1.5700 1.6105 1.6105 k = 0.5529 0.4670-0.1766 ( 14398 PWs) bands (ev): -0.5393 -0.5393 -0.5317 -0.5317 -0.3418 -0.3418 0.0126 0.0126 0.3524 0.3524 0.8962 0.8962 0.9332 0.9332 0.9824 0.9824 1.1023 1.1023 1.1320 1.1320 1.2152 1.2152 1.2311 1.2311 1.2949 1.2949 1.4482 1.4482 1.5769 1.5769 1.6143 1.6143 k = 0.5491 0.4638-0.1538 ( 14403 PWs) bands (ev): -0.5596 -0.5596 -0.5570 -0.5570 -0.3264 -0.3264 0.0099 0.0099 0.3994 0.3994 0.9048 0.9048 0.9324 0.9324 0.9831 0.9831 1.1053 1.1053 1.1269 1.1269 1.2042 1.2042 1.2448 1.2448 1.2777 1.2777 1.4345 1.4345 1.5832 1.5832 1.6188 1.6188 k = 0.5454 0.4606-0.1310 ( 14415 PWs) bands (ev): -0.5826 -0.5826 -0.5798 -0.5798 -0.3084 -0.3084 0.0079 0.0079 0.4457 0.4457 0.9126 0.9126 0.9318 0.9318 0.9841 0.9841 1.1066 1.1066 1.1192 1.1192 1.1942 1.1942 1.2460 1.2460 1.2746 1.2746 1.4208 1.4208 1.5889 1.5889 1.6238 1.6238 k = 0.5416 0.4574-0.1083 ( 14413 PWs) bands (ev): -0.6056 -0.6056 -0.6012 -0.6012 -0.2886 -0.2886 0.0062 0.0062 0.4908 0.4908 0.9195 0.9195 0.9314 0.9314 0.9855 0.9855 1.1045 1.1045 1.1104 1.1104 1.1853 1.1853 1.2333 1.2333 1.2860 1.2860 1.4075 1.4075 1.5943 1.5943 1.6289 1.6289 k = 0.5378 0.4542-0.0855 ( 14407 PWs) bands (ev): -0.6272 -0.6272 -0.6219 -0.6219 -0.2675 -0.2675 0.0046 0.0046 0.5345 0.5345 0.9250 0.9250 0.9318 0.9318 0.9872 0.9872 1.0943 1.0943 1.1062 1.1062 1.1774 1.1774 1.2185 1.2185 1.2991 1.2991 1.3950 1.3950 1.5996 1.5996 1.6339 1.6339 k = 0.5340 0.4510-0.0627 ( 14410 PWs) bands (ev): -0.6472 -0.6472 -0.6416 -0.6416 -0.2456 -0.2456 0.0028 0.0028 0.5765 0.5765 0.9275 0.9275 0.9344 0.9344 0.9889 0.9889 1.0812 1.0812 1.1025 1.1025 1.1702 1.1702 1.2031 1.2031 1.3110 1.3110 1.3837 1.3837 1.6052 1.6052 1.6384 1.6384 k = 0.5302 0.4478-0.0399 ( 14406 PWs) bands (ev): -0.6653 -0.6653 -0.6598 -0.6598 -0.2232 -0.2232 0.0004 0.0004 0.6169 0.6169 0.9278 0.9278 0.9382 0.9382 0.9903 0.9903 1.0684 1.0684 1.0978 1.0978 1.1632 1.1632 1.1872 1.1872 1.3210 1.3210 1.3735 1.3735 1.6111 1.6111 1.6427 1.6427 k = 0.5265 0.4446-0.0172 ( 14400 PWs) bands (ev): -0.6815 -0.6815 -0.6763 -0.6763 -0.2007 -0.2007 -0.0027 -0.0027 0.6557 0.6557 0.9277 0.9277 0.9415 0.9415 0.9905 0.9905 1.0573 1.0573 1.0923 1.0923 1.1560 1.1560 1.1708 1.1708 1.3287 1.3287 1.3648 1.3648 1.6175 1.6176 1.6469 1.6469 k = 0.5227 0.4414 0.0056 ( 14398 PWs) bands (ev): -0.6957 -0.6957 -0.6910 -0.6910 -0.1784 -0.1784 -0.0069 -0.0069 0.6930 0.6930 0.9276 0.9276 0.9434 0.9434 0.9884 0.9884 1.0495 1.0495 1.0865 1.0865 1.1474 1.1474 1.1555 1.1555 1.3341 1.3341 1.3575 1.3575 1.6246 1.6246 1.6514 1.6514 k = 0.5189 0.4383 0.0284 ( 14396 PWs) bands (ev): -0.7077 -0.7077 -0.7036 -0.7036 -0.1566 -0.1566 -0.0123 -0.0123 0.7289 0.7289 0.9278 0.9278 0.9433 0.9433 0.9832 0.9832 1.0456 1.0456 1.0806 1.0806 1.1348 1.1348 1.1446 1.1446 1.3374 1.3374 1.3516 1.3516 1.6320 1.6320 1.6558 1.6558 k = 0.5151 0.4351 0.0511 ( 14386 PWs) bands (ev): -0.7175 -0.7175 -0.7142 -0.7142 -0.1355 -0.1355 -0.0192 -0.0192 0.7634 0.7634 0.9284 0.9284 0.9409 0.9409 0.9750 0.9750 1.0450 1.0450 1.0747 1.0747 1.1217 1.1217 1.1363 1.1363 1.3390 1.3390 1.3472 1.3472 1.6396 1.6396 1.6599 1.6599 k = 0.5113 0.4319 0.0739 ( 14380 PWs) bands (ev): -0.7251 -0.7251 -0.7226 -0.7226 -0.1155 -0.1155 -0.0277 -0.0277 0.7964 0.7964 0.9291 0.9291 0.9356 0.9356 0.9649 0.9649 1.0464 1.0464 1.0690 1.0690 1.1119 1.1119 1.1285 1.1285 1.3393 1.3393 1.3441 1.3441 1.6469 1.6469 1.6630 1.6630 k = 0.5076 0.4287 0.0967 ( 14371 PWs) bands (ev): -0.7305 -0.7305 -0.7287 -0.7287 -0.0968 -0.0968 -0.0380 -0.0380 0.8277 0.8277 0.9227 0.9227 0.9333 0.9333 0.9548 0.9548 1.0487 1.0487 1.0637 1.0637 1.1067 1.1067 1.1210 1.1210 1.3391 1.3391 1.3420 1.3420 1.6534 1.6534 1.6647 1.6647 k = 0.5038 0.4255 0.1194 ( 14387 PWs) bands (ev): -0.7335 -0.7335 -0.7326 -0.7326 -0.0795 -0.0795 -0.0501 -0.0501 0.8570 0.8570 0.9060 0.9060 0.9361 0.9361 0.9466 0.9466 1.0515 1.0515 1.0590 1.0590 1.1061 1.1061 1.1144 1.1144 1.3391 1.3391 1.3406 1.3406 1.6587 1.6587 1.6645 1.6645 k = 0.5000 0.4223 0.1422 ( 14408 PWs) bands (ev): -0.7342 -0.7342 -0.7342 -0.7342 -0.0639 -0.0639 -0.0639 -0.0639 0.8835 0.8835 0.8835 0.8835 0.9405 0.9405 0.9405 0.9405 1.0549 1.0549 1.0549 1.0549 1.1090 1.1090 1.1090 1.1090 1.3396 1.3396 1.3396 1.3396 1.6625 1.6625 1.6625 1.6625 k = 0.5000 0.4223 0.1422 ( 14408 PWs) bands (ev): -0.7342 -0.7342 -0.7342 -0.7342 -0.0639 -0.0639 -0.0639 -0.0639 0.8835 0.8835 0.8835 0.8835 0.9405 0.9405 0.9405 0.9405 1.0549 1.0549 1.0549 1.0549 1.1090 1.1090 1.1090 1.1090 1.3396 1.3396 1.3396 1.3396 1.6625 1.6625 1.6625 1.6625 k = 0.5149 0.4046 0.1422 ( 14390 PWs) bands (ev): -0.7332 -0.7332 -0.7331 -0.7331 -0.0666 -0.0666 -0.0663 -0.0663 0.8841 0.8841 0.8845 0.8845 0.9400 0.9400 0.9404 0.9404 1.0551 1.0551 1.0559 1.0559 1.1077 1.1077 1.1091 1.1091 1.3395 1.3395 1.3409 1.3409 1.6619 1.6619 1.6641 1.6641 k = 0.5298 0.3870 0.1422 ( 14378 PWs) bands (ev): -0.7301 -0.7301 -0.7298 -0.7298 -0.0742 -0.0742 -0.0737 -0.0737 0.8862 0.8862 0.8869 0.8869 0.9391 0.9391 0.9400 0.9400 1.0566 1.0566 1.0580 1.0580 1.1053 1.1053 1.1080 1.1080 1.3408 1.3408 1.3436 1.3436 1.6622 1.6622 1.6667 1.6667 k = 0.5447 0.3694 0.1422 ( 14378 PWs) bands (ev): -0.7248 -0.7248 -0.7245 -0.7245 -0.0864 -0.0864 -0.0857 -0.0857 0.8894 0.8894 0.8905 0.8905 0.9382 0.9382 0.9394 0.9394 1.0591 1.0591 1.0612 1.0612 1.1020 1.1020 1.1058 1.1058 1.3433 1.3433 1.3473 1.3473 1.6633 1.6633 1.6701 1.6701 k = 0.5596 0.3517 0.1422 ( 14390 PWs) bands (ev): -0.7176 -0.7176 -0.7171 -0.7171 -0.1029 -0.1029 -0.1019 -0.1019 0.8929 0.8929 0.8944 0.8944 0.9379 0.9379 0.9393 0.9393 1.0623 1.0623 1.0650 1.0650 1.0984 1.0984 1.1032 1.1032 1.3467 1.3467 1.3519 1.3519 1.6650 1.6650 1.6741 1.6741 k = 0.5745 0.3341 0.1422 ( 14398 PWs) bands (ev): -0.7084 -0.7084 -0.7078 -0.7078 -0.1231 -0.1231 -0.1219 -0.1219 0.8957 0.8957 0.8976 0.8976 0.9390 0.9390 0.9407 0.9407 1.0655 1.0655 1.0688 1.0688 1.0951 1.0951 1.1007 1.1007 1.3509 1.3509 1.3570 1.3570 1.6672 1.6673 1.6786 1.6786 k = 0.5894 0.3165 0.1422 ( 14400 PWs) bands (ev): -0.6975 -0.6975 -0.6967 -0.6967 -0.1462 -0.1462 -0.1448 -0.1448 0.8969 0.8969 0.8990 0.8990 0.9424 0.9424 0.9444 0.9444 1.0677 1.0677 1.0716 1.0716 1.0935 1.0935 1.0996 1.0996 1.3555 1.3555 1.3624 1.3624 1.6698 1.6698 1.6832 1.6832 k = 0.6043 0.2988 0.1422 ( 14392 PWs) bands (ev): -0.6850 -0.6850 -0.6841 -0.6841 -0.1716 -0.1716 -0.1699 -0.1699 0.8961 0.8961 0.8983 0.8983 0.9482 0.9482 0.9506 0.9506 1.0676 1.0676 1.0724 1.0724 1.0949 1.0949 1.1011 1.1011 1.3604 1.3604 1.3679 1.3679 1.6725 1.6725 1.6878 1.6878 k = 0.6192 0.2812 0.1422 ( 14398 PWs) bands (ev): -0.6713 -0.6713 -0.6701 -0.6701 -0.1983 -0.1983 -0.1964 -0.1964 0.8937 0.8937 0.8958 0.8958 0.9555 0.9555 0.9584 0.9584 1.0655 1.0655 1.0711 1.0711 1.0991 1.0991 1.1055 1.1055 1.3654 1.3654 1.3732 1.3732 1.6753 1.6753 1.6924 1.6924 k = 0.6341 0.2635 0.1422 ( 14396 PWs) bands (ev): -0.6567 -0.6567 -0.6554 -0.6554 -0.2254 -0.2254 -0.2234 -0.2234 0.8903 0.8903 0.8923 0.8923 0.9635 0.9635 0.9670 0.9670 1.0629 1.0629 1.0689 1.0689 1.1051 1.1051 1.1117 1.1117 1.3702 1.3702 1.3783 1.3783 1.6782 1.6782 1.6967 1.6967 k = 0.6490 0.2459 0.1422 ( 14398 PWs) bands (ev): -0.6421 -0.6421 -0.6405 -0.6405 -0.2518 -0.2518 -0.2495 -0.2495 0.8864 0.8864 0.8883 0.8883 0.9712 0.9712 0.9751 0.9751 1.0608 1.0608 1.0671 1.0671 1.1120 1.1120 1.1190 1.1190 1.3748 1.3748 1.3830 1.3830 1.6811 1.6811 1.7007 1.7007 k = 0.6639 0.2283 0.1422 ( 14400 PWs) bands (ev): -0.6284 -0.6284 -0.6266 -0.6266 -0.2759 -0.2759 -0.2734 -0.2734 0.8822 0.8822 0.8839 0.8839 0.9778 0.9778 0.9820 0.9820 1.0603 1.0603 1.0663 1.0663 1.1193 1.1193 1.1268 1.1268 1.3793 1.3793 1.3873 1.3873 1.6839 1.6839 1.7041 1.7041 k = 0.6788 0.2106 0.1422 ( 14406 PWs) bands (ev): -0.6170 -0.6170 -0.6150 -0.6150 -0.2960 -0.2960 -0.2933 -0.2933 0.8779 0.8779 0.8794 0.8794 0.9826 0.9826 0.9867 0.9867 1.0620 1.0620 1.0673 1.0673 1.1268 1.1268 1.1347 1.1347 1.3835 1.3835 1.3913 1.3913 1.6867 1.6867 1.7066 1.7066 k = 0.6937 0.1930 0.1422 ( 14414 PWs) bands (ev): -0.6098 -0.6098 -0.6076 -0.6076 -0.3098 -0.3098 -0.3070 -0.3070 0.8737 0.8737 0.8751 0.8751 0.9852 0.9852 0.9888 0.9888 1.0660 1.0660 1.0702 1.0702 1.1341 1.1341 1.1425 1.1425 1.3876 1.3876 1.3950 1.3951 1.6892 1.6892 1.7079 1.7079 k = 0.7086 0.1753 0.1422 ( 14410 PWs) bands (ev): -0.6086 -0.6086 -0.6063 -0.6063 -0.3152 -0.3152 -0.3124 -0.3124 0.8696 0.8696 0.8708 0.8708 0.9858 0.9858 0.9887 0.9887 1.0718 1.0718 1.0747 1.0747 1.1412 1.1412 1.1500 1.1500 1.3916 1.3916 1.3987 1.3987 1.6911 1.6911 1.7072 1.7072 k = 0.7235 0.1577 0.1422 ( 14406 PWs) bands (ev): -0.6143 -0.6143 -0.6122 -0.6122 -0.3108 -0.3108 -0.3082 -0.3082 0.8657 0.8657 0.8667 0.8667 0.9846 0.9846 0.9869 0.9869 1.0784 1.0784 1.0802 1.0802 1.1478 1.1478 1.1571 1.1571 1.3957 1.3957 1.4024 1.4024 1.6920 1.6920 1.7041 1.7041 k = 0.2765-0.3274 0.6203 ( 14406 PWs) bands (ev): -0.6143 -0.6143 -0.6122 -0.6122 -0.3108 -0.3108 -0.3082 -0.3082 0.8657 0.8657 0.8667 0.8667 0.9846 0.9846 0.9869 0.9869 1.0784 1.0784 1.0802 1.0802 1.1478 1.1478 1.1571 1.1571 1.3957 1.3957 1.4024 1.4024 1.6920 1.6920 1.7041 1.7041 k = 0.2612-0.3092 0.6203 ( 14412 PWs) bands (ev): -0.6271 -0.6271 -0.6252 -0.6252 -0.2964 -0.2964 -0.2941 -0.2941 0.8617 0.8617 0.8626 0.8626 0.9822 0.9822 0.9839 0.9839 1.0852 1.0852 1.0859 1.0859 1.1543 1.1543 1.1637 1.1637 1.4003 1.4003 1.4065 1.4065 1.6912 1.6912 1.6983 1.6983 k = 0.2458-0.2910 0.6203 ( 14416 PWs) bands (ev): -0.6454 -0.6454 -0.6438 -0.6438 -0.2734 -0.2734 -0.2714 -0.2714 0.8578 0.8578 0.8586 0.8586 0.9791 0.9791 0.9803 0.9803 1.0908 1.0908 1.0908 1.0908 1.1601 1.1601 1.1696 1.1696 1.4054 1.4054 1.4111 1.4111 1.6882 1.6882 1.6903 1.6903 k = 0.2304-0.2729 0.6203 ( 14418 PWs) bands (ev): -0.6672 -0.6672 -0.6659 -0.6659 -0.2435 -0.2435 -0.2419 -0.2419 0.8539 0.8539 0.8546 0.8546 0.9755 0.9755 0.9764 0.9764 1.0940 1.0940 1.0945 1.0945 1.1654 1.1654 1.1746 1.1746 1.4111 1.4111 1.4164 1.4164 1.6810 1.6810 1.6828 1.6828 k = 0.2151-0.2547 0.6203 ( 14414 PWs) bands (ev): -0.6909 -0.6909 -0.6898 -0.6898 -0.2084 -0.2084 -0.2071 -0.2071 0.8498 0.8498 0.8504 0.8504 0.9720 0.9720 0.9727 0.9727 1.0950 1.0950 1.0957 1.0957 1.1698 1.1698 1.1786 1.1786 1.4177 1.4177 1.4226 1.4226 1.6710 1.6710 1.6754 1.6754 k = 0.1997-0.2365 0.6203 ( 14406 PWs) bands (ev): -0.7154 -0.7154 -0.7145 -0.7145 -0.1691 -0.1691 -0.1681 -0.1681 0.8452 0.8452 0.8457 0.8457 0.9686 0.9686 0.9691 0.9691 1.0933 1.0933 1.0940 1.0940 1.1731 1.1731 1.1813 1.1813 1.4253 1.4253 1.4298 1.4298 1.6612 1.6612 1.6668 1.6668 k = 0.1844-0.2183 0.6203 ( 14408 PWs) bands (ev): -0.7396 -0.7396 -0.7389 -0.7389 -0.1265 -0.1265 -0.1258 -0.1258 0.8399 0.8399 0.8403 0.8403 0.9656 0.9656 0.9660 0.9660 1.0886 1.0886 1.0893 1.0893 1.1751 1.1751 1.1828 1.1828 1.4340 1.4340 1.4382 1.4382 1.6520 1.6520 1.6581 1.6581 k = 0.1690-0.2001 0.6203 ( 14428 PWs) bands (ev): -0.7632 -0.7632 -0.7626 -0.7626 -0.0813 -0.0813 -0.0808 -0.0808 0.8333 0.8333 0.8337 0.8337 0.9631 0.9631 0.9635 0.9635 1.0810 1.0810 1.0817 1.0817 1.1755 1.1755 1.1826 1.1826 1.4438 1.4438 1.4477 1.4477 1.6441 1.6441 1.6501 1.6501 k = 0.1536-0.1819 0.6203 ( 14432 PWs) bands (ev): -0.7856 -0.7856 -0.7851 -0.7851 -0.0338 -0.0338 -0.0335 -0.0335 0.8250 0.8250 0.8254 0.8254 0.9612 0.9612 0.9616 0.9616 1.0708 1.0708 1.0717 1.0717 1.1741 1.1741 1.1808 1.1808 1.4544 1.4544 1.4582 1.4582 1.6380 1.6380 1.6434 1.6434 k = 0.1383-0.1637 0.6203 ( 14442 PWs) bands (ev): -0.8065 -0.8065 -0.8061 -0.8061 0.0154 0.0154 0.0156 0.0156 0.8143 0.8143 0.8147 0.8147 0.9600 0.9600 0.9604 0.9604 1.0587 1.0587 1.0597 1.0597 1.1710 1.1710 1.1773 1.1773 1.4657 1.4657 1.4693 1.4693 1.6339 1.6339 1.6386 1.6386 k = 0.1229-0.1455 0.6203 ( 14448 PWs) bands (ev): -0.8256 -0.8256 -0.8253 -0.8253 0.0661 0.0661 0.0661 0.0661 0.8004 0.8004 0.8008 0.8008 0.9593 0.9593 0.9597 0.9597 1.0456 1.0456 1.0467 1.0467 1.1665 1.1665 1.1724 1.1724 1.4773 1.4773 1.4808 1.4808 1.6320 1.6320 1.6361 1.6361 k = 0.1075-0.1273 0.6203 ( 14436 PWs) bands (ev): -0.8428 -0.8428 -0.8426 -0.8426 0.1177 0.1177 0.1178 0.1178 0.7827 0.7827 0.7831 0.7831 0.9590 0.9590 0.9595 0.9595 1.0327 1.0327 1.0339 1.0339 1.1608 1.1608 1.1663 1.1663 1.4888 1.4888 1.4921 1.4921 1.6323 1.6323 1.6358 1.6358 k = 0.0922-0.1091 0.6203 ( 14424 PWs) bands (ev): -0.8580 -0.8580 -0.8578 -0.8578 0.1698 0.1698 0.1700 0.1700 0.7606 0.7606 0.7611 0.7611 0.9587 0.9587 0.9592 0.9592 1.0211 1.0211 1.0223 1.0223 1.1544 1.1544 1.1594 1.1594 1.4997 1.4997 1.5027 1.5027 1.6346 1.6346 1.6376 1.6376 k = 0.0768-0.0910 0.6203 ( 14424 PWs) bands (ev): -0.8710 -0.8710 -0.8708 -0.8708 0.2220 0.2220 0.2223 0.2223 0.7338 0.7338 0.7344 0.7344 0.9580 0.9580 0.9585 0.9585 1.0119 1.0119 1.0131 1.0131 1.1478 1.1478 1.1523 1.1523 1.5096 1.5096 1.5123 1.5123 1.6386 1.6386 1.6411 1.6411 k = 0.0615-0.0728 0.6203 ( 14418 PWs) bands (ev): -0.8817 -0.8817 -0.8816 -0.8816 0.2734 0.2734 0.2739 0.2739 0.7029 0.7029 0.7036 0.7036 0.9567 0.9567 0.9572 0.9572 1.0058 1.0058 1.0068 1.0068 1.1415 1.1415 1.1453 1.1453 1.5182 1.5182 1.5204 1.5204 1.6435 1.6435 1.6457 1.6457 k = 0.0461-0.0546 0.6203 ( 14422 PWs) bands (ev): -0.8902 -0.8902 -0.8901 -0.8901 0.3229 0.3229 0.3234 0.3234 0.6690 0.6690 0.6697 0.6697 0.9550 0.9550 0.9554 0.9554 1.0024 1.0024 1.0033 1.0033 1.1360 1.1360 1.1390 1.1390 1.5251 1.5251 1.5268 1.5268 1.6487 1.6487 1.6505 1.6505 k = 0.0307-0.0364 0.6203 ( 14422 PWs) bands (ev): -0.8962 -0.8962 -0.8961 -0.8961 0.3681 0.3681 0.3686 0.3686 0.6348 0.6348 0.6354 0.6354 0.9532 0.9532 0.9535 0.9535 1.0011 1.0011 1.0017 1.0017 1.1318 1.1318 1.1339 1.1339 1.5302 1.5302 1.5313 1.5313 1.6533 1.6533 1.6546 1.6546 k = 0.0154-0.0182 0.6203 ( 14440 PWs) bands (ev): -0.8998 -0.8998 -0.8998 -0.8998 0.4036 0.4036 0.4040 0.4040 0.6059 0.6059 0.6063 0.6063 0.9520 0.9520 0.9521 0.9521 1.0008 1.0008 1.0011 1.0011 1.1293 1.1293 1.1304 1.1304 1.5334 1.5334 1.5339 1.5339 1.6566 1.6566 1.6573 1.6573 k = 0.0000 0.0000 0.6203 ( 14446 PWs) bands (ev): -0.9010 -0.9010 -0.9010 -0.9010 0.4185 0.4185 0.4185 0.4185 0.5935 0.5935 0.5935 0.5935 0.9516 0.9516 0.9516 0.9516 1.0009 1.0009 1.0009 1.0009 1.1288 1.1288 1.1288 1.1288 1.5346 1.5346 1.5346 1.5346 1.6580 1.6580 1.6580 1.6580 k = 0.0000 0.0000 0.6203 ( 14446 PWs) bands (ev): -0.9010 -0.9010 -0.9010 -0.9010 0.4185 0.4185 0.4185 0.4185 0.5935 0.5935 0.5935 0.5935 0.9516 0.9516 0.9516 0.9516 1.0009 1.0009 1.0009 1.0009 1.1288 1.1288 1.1288 1.1288 1.5346 1.5346 1.5346 1.5346 1.6580 1.6580 1.6580 1.6580 k = 0.0185 0.0156 0.6203 ( 14432 PWs) bands (ev): -0.8996 -0.8996 -0.8996 -0.8996 0.3688 0.3688 0.4623 0.4623 0.5759 0.5759 0.6127 0.6127 0.9461 0.9461 0.9581 0.9581 0.9990 0.9990 1.0038 1.0038 1.1238 1.1238 1.1338 1.1338 1.5246 1.5246 1.5445 1.5445 1.6455 1.6455 1.6692 1.6692 k = 0.0369 0.0312 0.6203 ( 14425 PWs) bands (ev): -0.8953 -0.8953 -0.8952 -0.8952 0.3170 0.3170 0.4870 0.4870 0.5734 0.5734 0.6294 0.6294 0.9418 0.9418 0.9656 0.9656 0.9986 0.9986 1.0073 1.0073 1.1191 1.1191 1.1383 1.1383 1.5145 1.5145 1.5542 1.5542 1.6324 1.6324 1.6783 1.6783 k = 0.0554 0.0468 0.6203 ( 14421 PWs) bands (ev): -0.8881 -0.8881 -0.8880 -0.8880 0.2644 0.2644 0.4784 0.4784 0.6001 0.6001 0.6421 0.6421 0.9387 0.9387 0.9740 0.9740 0.9999 0.9999 1.0109 1.0109 1.1152 1.1152 1.1421 1.1421 1.5045 1.5045 1.5632 1.5632 1.6193 1.6193 1.6838 1.6838 k = 0.0738 0.0624 0.6203 ( 14413 PWs) bands (ev): -0.8781 -0.8781 -0.8779 -0.8779 0.2117 0.2117 0.4532 0.4532 0.6389 0.6389 0.6504 0.6504 0.9370 0.9370 0.9833 0.9833 1.0031 1.0031 1.0142 1.0142 1.1126 1.1126 1.1450 1.1450 1.4945 1.4945 1.5710 1.5710 1.6065 1.6065 1.6842 1.6842 k = 0.0923 0.0780 0.6203 ( 14410 PWs) bands (ev): -0.8653 -0.8653 -0.8650 -0.8650 0.1593 0.1593 0.4228 0.4228 0.6517 0.6517 0.6802 0.6802 0.9368 0.9368 0.9932 0.9932 1.0082 1.0082 1.0168 1.0168 1.1117 1.1117 1.1471 1.1471 1.4845 1.4845 1.5765 1.5765 1.5948 1.5948 1.6787 1.6787 k = 0.1108 0.0936 0.6203 ( 14404 PWs) bands (ev): -0.8498 -0.8498 -0.8494 -0.8494 0.1076 0.1076 0.3904 0.3904 0.6487 0.6487 0.7176 0.7176 0.9385 0.9385 1.0028 1.0028 1.0151 1.0151 1.0191 1.0191 1.1129 1.1129 1.1485 1.1485 1.4747 1.4747 1.5764 1.5764 1.5857 1.5857 1.6698 1.6698 k = 0.1292 0.1091 0.6203 ( 14402 PWs) bands (ev): -0.8317 -0.8317 -0.8310 -0.8310 0.0569 0.0569 0.3572 0.3572 0.6402 0.6402 0.7508 0.7508 0.9422 0.9422 1.0115 1.0115 1.0195 1.0195 1.0252 1.0252 1.1161 1.1161 1.1497 1.1497 1.4651 1.4651 1.5681 1.5681 1.5799 1.5799 1.6619 1.6619 k = 0.1477 0.1247 0.6203 ( 14410 PWs) bands (ev): -0.8109 -0.8109 -0.8100 -0.8100 0.0074 0.0074 0.3239 0.3239 0.6265 0.6265 0.7786 0.7786 0.9477 0.9477 1.0185 1.0185 1.0220 1.0220 1.0344 1.0344 1.1213 1.1213 1.1517 1.1517 1.4562 1.4562 1.5557 1.5557 1.5722 1.5722 1.6579 1.6579 k = 0.1661 0.1403 0.6203 ( 14406 PWs) bands (ev): -0.7877 -0.7877 -0.7866 -0.7866 -0.0405 -0.0405 0.2911 0.2911 0.6079 0.6079 0.8003 0.8003 0.9545 0.9545 1.0226 1.0226 1.0275 1.0275 1.0422 1.0422 1.1278 1.1278 1.1557 1.1557 1.4481 1.4481 1.5391 1.5391 1.5644 1.5644 1.6575 1.6575 k = 0.1846 0.1559 0.6203 ( 14405 PWs) bands (ev): -0.7622 -0.7622 -0.7607 -0.7607 -0.0868 -0.0868 0.2591 0.2591 0.5846 0.5846 0.8161 0.8161 0.9616 0.9616 1.0270 1.0270 1.0335 1.0335 1.0468 1.0468 1.1352 1.1352 1.1630 1.1630 1.4413 1.4413 1.5190 1.5190 1.5585 1.5585 1.6587 1.6587 k = 0.2031 0.1715 0.6203 ( 14403 PWs) bands (ev): -0.7344 -0.7344 -0.7326 -0.7326 -0.1312 -0.1312 0.2284 0.2284 0.5567 0.5567 0.8268 0.8268 0.9679 0.9679 1.0330 1.0330 1.0377 1.0377 1.0486 1.0486 1.1429 1.1429 1.1744 1.1744 1.4362 1.4362 1.4975 1.4975 1.5545 1.5545 1.6598 1.6598 k = 0.2215 0.1871 0.6203 ( 14414 PWs) bands (ev): -0.7047 -0.7047 -0.7026 -0.7026 -0.1735 -0.1735 0.1992 0.1992 0.5245 0.5245 0.8335 0.8335 0.9731 0.9731 1.0359 1.0359 1.0411 1.0411 1.0512 1.0512 1.1499 1.1499 1.1896 1.1896 1.4329 1.4329 1.4763 1.4763 1.5519 1.5519 1.6599 1.6599 k = 0.2400 0.2027 0.6203 ( 14404 PWs) bands (ev): -0.6731 -0.6731 -0.6709 -0.6709 -0.2136 -0.2136 0.1718 0.1718 0.4883 0.4883 0.8372 0.8372 0.9774 0.9774 1.0295 1.0295 1.0486 1.0486 1.0556 1.0556 1.1557 1.1557 1.2076 1.2076 1.4311 1.4311 1.4571 1.4571 1.5505 1.5505 1.6585 1.6585 k = 0.2585 0.2183 0.6203 ( 14403 PWs) bands (ev): -0.6400 -0.6400 -0.6379 -0.6379 -0.2510 -0.2510 0.1467 0.1467 0.4483 0.4483 0.8384 0.8384 0.9815 0.9815 1.0201 1.0201 1.0554 1.0554 1.0609 1.0609 1.1597 1.1597 1.2276 1.2276 1.4266 1.4266 1.4445 1.4445 1.5497 1.5497 1.6555 1.6555 k = 0.2769 0.2339 0.6203 ( 14408 PWs) bands (ev): -0.6058 -0.6058 -0.6041 -0.6041 -0.2857 -0.2857 0.1241 0.1241 0.4051 0.4051 0.8379 0.8379 0.9854 0.9854 1.0093 1.0093 1.0605 1.0605 1.0667 1.0667 1.1617 1.1617 1.2487 1.2487 1.4142 1.4142 1.4439 1.4439 1.5492 1.5492 1.6510 1.6510 k = 0.2954 0.2495 0.6203 ( 14405 PWs) bands (ev): -0.5715 -0.5715 -0.5698 -0.5698 -0.3170 -0.3170 0.1044 0.1044 0.3592 0.3592 0.8361 0.8361 0.9893 0.9893 0.9981 0.9981 1.0641 1.0641 1.0724 1.0724 1.1617 1.1617 1.2702 1.2702 1.4003 1.4003 1.4486 1.4486 1.5483 1.5483 1.6452 1.6452 k = 0.3138 0.2651 0.6203 ( 14418 PWs) bands (ev): -0.5396 -0.5396 -0.5343 -0.5343 -0.3441 -0.3441 0.0880 0.0880 0.3118 0.3118 0.8332 0.8332 0.9869 0.9869 0.9929 0.9929 1.0667 1.0667 1.0777 1.0777 1.1602 1.1602 1.2911 1.2911 1.3886 1.3886 1.4550 1.4550 1.5466 1.5466 1.6385 1.6385 k = 0.3323 0.2807 0.6203 ( 14426 PWs) bands (ev): -0.5125 -0.5125 -0.4986 -0.4986 -0.3653 -0.3653 0.0752 0.0752 0.2641 0.2641 0.8295 0.8295 0.9765 0.9765 0.9955 0.9955 1.0685 1.0685 1.0826 1.0826 1.1574 1.1574 1.3093 1.3093 1.3812 1.3812 1.4619 1.4619 1.5437 1.5437 1.6312 1.6312 k = 0.3508 0.2962 0.6203 ( 14415 PWs) bands (ev): -0.4946 -0.4946 -0.4635 -0.4635 -0.3774 -0.3774 0.0666 0.0666 0.2180 0.2180 0.8252 0.8252 0.9670 0.9670 0.9969 0.9969 1.0695 1.0695 1.0875 1.0875 1.1540 1.1540 1.3207 1.3207 1.3819 1.3819 1.4686 1.4686 1.5396 1.5396 1.6234 1.6234 k = 0.3692 0.3118 0.6203 ( 14409 PWs) bands (ev): -0.4902 -0.4902 -0.4296 -0.4296 -0.3784 -0.3784 0.0626 0.0626 0.1762 0.1762 0.8203 0.8203 0.9587 0.9587 0.9966 0.9966 1.0697 1.0697 1.0924 1.0924 1.1506 1.1506 1.3227 1.3227 1.3932 1.3932 1.4741 1.4741 1.5348 1.5348 1.6154 1.6154 k = 0.3877 0.3274 0.6203 ( 14401 PWs) bands (ev): -0.4970 -0.4970 -0.3976 -0.3976 -0.3734 -0.3734 0.0637 0.0637 0.1419 0.1419 0.8148 0.8148 0.9516 0.9516 0.9944 0.9944 1.0693 1.0693 1.0968 1.0968 1.1482 1.1482 1.3187 1.3187 1.4112 1.4112 1.4777 1.4777 1.5304 1.5304 1.6072 1.6072 k = 0.3877 0.3274 0.6203 ( 14401 PWs) bands (ev): -0.4970 -0.4970 -0.3976 -0.3976 -0.3734 -0.3734 0.0637 0.0637 0.1419 0.1419 0.8148 0.8148 0.9516 0.9516 0.9944 0.9944 1.0693 1.0693 1.0968 1.0968 1.1482 1.1482 1.3187 1.3187 1.4112 1.4112 1.4777 1.4777 1.5304 1.5304 1.6072 1.6073 k = 0.4012 0.3388 0.6052 ( 14398 PWs) bands (ev): -0.4951 -0.4951 -0.3997 -0.3997 -0.3541 -0.3541 0.0571 0.0571 0.1218 0.1218 0.8218 0.8218 0.9464 0.9464 0.9920 0.9920 1.0722 1.0722 1.1097 1.1097 1.1446 1.1446 1.3084 1.3084 1.4268 1.4268 1.4680 1.4680 1.5305 1.5305 1.6023 1.6023 k = 0.4147 0.3502 0.5900 ( 14409 PWs) bands (ev): -0.4981 -0.4981 -0.3995 -0.3995 -0.3499 -0.3499 0.0520 0.0520 0.1226 0.1226 0.8290 0.8290 0.9421 0.9421 0.9883 0.9883 1.0749 1.0749 1.1200 1.1200 1.1461 1.1461 1.2956 1.2956 1.4318 1.4318 1.4652 1.4652 1.5341 1.5341 1.5968 1.5968 k = 0.4282 0.3616 0.5748 ( 14411 PWs) bands (ev): -0.5053 -0.5053 -0.3970 -0.3970 -0.3618 -0.3618 0.0484 0.0484 0.1444 0.1444 0.8363 0.8363 0.9390 0.9390 0.9836 0.9836 1.0771 1.0771 1.1241 1.1241 1.1556 1.1556 1.2820 1.2820 1.4159 1.4159 1.4789 1.4789 1.5394 1.5394 1.5918 1.5918 k = 0.6123-0.4972 0.1422 ( 14401 PWs) bands (ev): -0.4970 -0.4970 -0.3976 -0.3976 -0.3734 -0.3734 0.0637 0.0637 0.1419 0.1419 0.8148 0.8148 0.9516 0.9516 0.9944 0.9944 1.0693 1.0693 1.0968 1.0968 1.1482 1.1482 1.3187 1.3187 1.4112 1.4112 1.4777 1.4777 1.5304 1.5304 1.6072 1.6072 k = 0.6021-0.5058 0.1239 ( 14415 PWs) bands (ev): -0.5180 -0.5180 -0.3946 -0.3946 -0.3531 -0.3531 0.0814 0.0814 0.1351 0.1351 0.7970 0.7970 0.9497 0.9497 0.9923 0.9923 1.0645 1.0645 1.0860 1.0860 1.1522 1.1522 1.3203 1.3203 1.4207 1.4207 1.4895 1.4895 1.5288 1.5288 1.6013 1.6013 k = 0.5919-0.5144 0.1056 ( 14413 PWs) bands (ev): -0.5366 -0.5366 -0.4133 -0.4133 -0.3170 -0.3170 0.1065 0.1065 0.1290 0.1290 0.7769 0.7769 0.9481 0.9481 0.9909 0.9909 1.0598 1.0598 1.0750 1.0750 1.1562 1.1562 1.3221 1.3221 1.4295 1.4295 1.4983 1.4983 1.5309 1.5309 1.5958 1.5958 k = 0.5816-0.5231 0.0872 ( 14413 PWs) bands (ev): -0.5530 -0.5530 -0.4294 -0.4294 -0.2893 -0.2893 0.1236 0.1236 0.1385 0.1385 0.7549 0.7549 0.9468 0.9468 0.9900 0.9900 1.0549 1.0549 1.0644 1.0644 1.1601 1.1601 1.3239 1.3239 1.4374 1.4374 1.5026 1.5026 1.5374 1.5374 1.5909 1.5909 k = 0.5714-0.5317 0.0689 ( 14410 PWs) bands (ev): -0.5669 -0.5669 -0.4431 -0.4431 -0.2693 -0.2693 0.1190 0.1190 0.1754 0.1754 0.7312 0.7312 0.9458 0.9458 0.9896 0.9896 1.0487 1.0487 1.0560 1.0560 1.1639 1.1639 1.3256 1.3256 1.4445 1.4445 1.5037 1.5037 1.5466 1.5466 1.5864 1.5865 k = 0.5612-0.5403 0.0506 ( 14414 PWs) bands (ev): -0.5784 -0.5784 -0.4542 -0.4542 -0.2555 -0.2555 0.1151 0.1151 0.2145 0.2145 0.7067 0.7067 0.9450 0.9450 0.9897 0.9897 1.0407 1.0407 1.0511 1.0511 1.1673 1.1673 1.3269 1.3269 1.4510 1.4510 1.5035 1.5036 1.5556 1.5556 1.5825 1.5825 k = 0.5509-0.5490 0.0322 ( 14405 PWs) bands (ev): -0.5876 -0.5876 -0.4626 -0.4626 -0.2465 -0.2465 0.1121 0.1121 0.2524 0.2524 0.6828 0.6828 0.9443 0.9443 0.9897 0.9897 1.0333 1.0333 1.0479 1.0479 1.1702 1.1702 1.3276 1.3276 1.4569 1.4569 1.5031 1.5031 1.5627 1.5627 1.5791 1.5791 k = 0.5407-0.5576 0.0139 ( 14413 PWs) bands (ev): -0.5942 -0.5942 -0.4685 -0.4685 -0.2411 -0.2411 0.1100 0.1100 0.2848 0.2848 0.6621 0.6621 0.9437 0.9437 0.9891 0.9891 1.0283 1.0283 1.0459 1.0459 1.1725 1.1725 1.3277 1.3277 1.4623 1.4623 1.5028 1.5028 1.5667 1.5667 1.5764 1.5764 k = 0.5305-0.5663-0.0044 ( 14415 PWs) bands (ev): -0.5984 -0.5984 -0.4717 -0.4717 -0.2384 -0.2384 0.1088 0.1088 0.3067 0.3067 0.6484 0.6484 0.9431 0.9431 0.9871 0.9871 1.0267 1.0267 1.0448 1.0448 1.1741 1.1741 1.3269 1.3269 1.4672 1.4672 1.5027 1.5027 1.5670 1.5670 1.5745 1.5745 k = 0.5203-0.5749-0.0227 ( 14409 PWs) bands (ev): -0.6001 -0.6001 -0.4723 -0.4723 -0.2379 -0.2379 0.1084 0.1084 0.3136 0.3136 0.6454 0.6454 0.9424 0.9424 0.9840 0.9840 1.0287 1.0287 1.0448 1.0448 1.1749 1.1749 1.3252 1.3252 1.4715 1.4715 1.5029 1.5029 1.5644 1.5644 1.5727 1.5727 k = 0.5203-0.5749-0.0227 ( 14409 PWs) bands (ev): -0.6001 -0.6001 -0.4723 -0.4723 -0.2379 -0.2379 0.1084 0.1084 0.3136 0.3136 0.6454 0.6454 0.9424 0.9424 0.9840 0.9840 1.0287 1.0287 1.0448 1.0448 1.1749 1.1749 1.3252 1.3252 1.4715 1.4715 1.5029 1.5029 1.5644 1.5644 1.5727 1.5727 k = 0.5101-0.5835-0.0114 ( 14422 PWs) bands (ev): -0.5953 -0.5953 -0.4612 -0.4612 -0.2398 -0.2398 0.0913 0.0913 0.3129 0.3129 0.6447 0.6447 0.9413 0.9413 0.9848 0.9848 1.0297 1.0297 1.0454 1.0454 1.1717 1.1717 1.3291 1.3291 1.4687 1.4687 1.5047 1.5047 1.5675 1.5675 1.5714 1.5714 k = 0.5000-0.5920-0.0000 ( 14432 PWs) bands (ev): -0.5939 -0.5939 -0.4570 -0.4570 -0.2404 -0.2404 0.0853 0.0853 0.3127 0.3127 0.6445 0.6445 0.9410 0.9410 0.9850 0.9850 1.0301 1.0301 1.0455 1.0455 1.1706 1.1706 1.3304 1.3304 1.4676 1.4676 1.5053 1.5053 1.5692 1.5692 1.5704 1.5704 k = 0.5000-0.5920-0.0000 ( 14432 PWs) bands (ev): -0.5939 -0.5939 -0.4570 -0.4570 -0.2404 -0.2404 0.0853 0.0853 0.3127 0.3127 0.6445 0.6445 0.9410 0.9410 0.9850 0.9850 1.0301 1.0301 1.0455 1.0455 1.1706 1.1706 1.3304 1.3304 1.4676 1.4676 1.5053 1.5053 1.5692 1.5692 1.5704 1.5704 k = 0.4844-0.5735-0.0000 ( 14430 PWs) bands (ev): -0.6100 -0.6100 -0.4558 -0.4558 -0.2253 -0.2253 0.0865 0.0865 0.3138 0.3138 0.6447 0.6447 0.9413 0.9413 0.9850 0.9850 1.0306 1.0306 1.0457 1.0457 1.1708 1.1708 1.3278 1.3278 1.4668 1.4668 1.5060 1.5060 1.5614 1.5614 1.5803 1.5803 k = 0.4688-0.5550-0.0000 ( 14415 PWs) bands (ev): -0.6519 -0.6519 -0.4523 -0.4523 -0.1867 -0.1867 0.0900 0.0900 0.3169 0.3169 0.6454 0.6454 0.9423 0.9423 0.9848 0.9848 1.0319 1.0319 1.0462 1.0462 1.1715 1.1715 1.3204 1.3204 1.4640 1.4640 1.5079 1.5079 1.5552 1.5552 1.5923 1.5923 k = 0.4531-0.5365-0.0000 ( 14403 PWs) bands (ev): -0.7084 -0.7084 -0.4465 -0.4465 -0.1365 -0.1365 0.0963 0.0963 0.3223 0.3223 0.6464 0.6464 0.9439 0.9439 0.9847 0.9847 1.0339 1.0339 1.0470 1.0470 1.1728 1.1728 1.3100 1.3100 1.4594 1.4594 1.5103 1.5103 1.5513 1.5513 1.6048 1.6048 k = 0.4375-0.5180-0.0000 ( 14407 PWs) bands (ev): -0.7723 -0.7723 -0.4384 -0.4384 -0.0832 -0.0832 0.1063 0.1063 0.3302 0.3302 0.6479 0.6479 0.9463 0.9463 0.9846 0.9846 1.0361 1.0361 1.0480 1.0480 1.1745 1.1745 1.2982 1.2982 1.4533 1.4533 1.5115 1.5115 1.5501 1.5502 1.6157 1.6157 k = 0.4219-0.4995-0.0000 ( 14409 PWs) bands (ev): -0.8396 -0.8396 -0.4280 -0.4280 -0.0330 -0.0330 0.1217 0.1217 0.3412 0.3412 0.6498 0.6498 0.9495 0.9495 0.9847 0.9847 1.0381 1.0381 1.0490 1.0490 1.1769 1.1769 1.2869 1.2869 1.4463 1.4463 1.5103 1.5103 1.5523 1.5523 1.6234 1.6234 k = 0.4062-0.4810-0.0000 ( 14407 PWs) bands (ev): -0.9082 -0.9082 -0.4154 -0.4154 0.0091 0.0091 0.1446 0.1446 0.3559 0.3559 0.6522 0.6522 0.9536 0.9536 0.9851 0.9851 1.0394 1.0394 1.0497 1.0497 1.1798 1.1798 1.2777 1.2777 1.4391 1.4391 1.5062 1.5062 1.5573 1.5573 1.6280 1.6280 k = 0.3906-0.4625-0.0000 ( 14407 PWs) bands (ev): -0.9770 -0.9770 -0.4007 -0.4007 0.0404 0.0404 0.1749 0.1749 0.3754 0.3754 0.6550 0.6550 0.9584 0.9584 0.9859 0.9859 1.0396 1.0396 1.0500 1.0500 1.1830 1.1830 1.2717 1.2717 1.4325 1.4325 1.4996 1.4996 1.5642 1.5642 1.6305 1.6305 k = 0.3750-0.4440-0.0000 ( 14407 PWs) bands (ev): -1.0452 -1.0452 -0.3839 -0.3839 0.0630 0.0630 0.2087 0.2087 0.4007 0.4007 0.6582 0.6582 0.9639 0.9639 0.9872 0.9872 1.0383 1.0383 1.0500 1.0500 1.1865 1.1865 1.2698 1.2698 1.4272 1.4272 1.4909 1.4909 1.5720 1.5720 1.6318 1.6318 k = 0.3594-0.4255-0.0000 ( 14405 PWs) bands (ev): -1.1123 -1.1123 -0.3652 -0.3652 0.0805 0.0805 0.2412 0.2412 0.4324 0.4324 0.6618 0.6618 0.9696 0.9696 0.9891 0.9891 1.0355 1.0355 1.0500 1.0500 1.1899 1.1899 1.2723 1.2723 1.4238 1.4238 1.4802 1.4802 1.5800 1.5800 1.6323 1.6323 k = 0.3438-0.4070-0.0000 ( 14407 PWs) bands (ev): -1.1779 -1.1779 -0.3445 -0.3445 0.0955 0.0955 0.2699 0.2699 0.4697 0.4697 0.6659 0.6659 0.9748 0.9748 0.9915 0.9915 1.0323 1.0323 1.0501 1.0501 1.1932 1.1932 1.2789 1.2789 1.4226 1.4226 1.4678 1.4678 1.5877 1.5877 1.6322 1.6322 k = 0.3281-0.3885-0.0000 ( 14413 PWs) bands (ev): -1.2417 -1.2417 -0.3221 -0.3221 0.1095 0.1095 0.2946 0.2946 0.5109 0.5109 0.6704 0.6704 0.9779 0.9779 0.9945 0.9945 1.0307 1.0307 1.0504 1.0504 1.1962 1.1962 1.2890 1.2890 1.4239 1.4239 1.4537 1.4537 1.5944 1.5944 1.6316 1.6316 k = 0.3125-0.3700-0.0000 ( 14401 PWs) bands (ev): -1.3035 -1.3035 -0.2980 -0.2980 0.1231 0.1231 0.3165 0.3165 0.5538 0.5538 0.6754 0.6754 0.9771 0.9771 0.9982 0.9982 1.0334 1.0334 1.0507 1.0507 1.1990 1.1990 1.3015 1.3015 1.4271 1.4271 1.4393 1.4393 1.5996 1.5996 1.6308 1.6308 k = 0.2969-0.3515-0.0000 ( 14409 PWs) bands (ev): -1.3630 -1.3630 -0.2725 -0.2725 0.1368 0.1368 0.3365 0.3365 0.5966 0.5966 0.6808 0.6808 0.9723 0.9723 1.0026 1.0026 1.0409 1.0409 1.0511 1.0511 1.2017 1.2017 1.3154 1.3154 1.4191 1.4191 1.4379 1.4379 1.6025 1.6025 1.6301 1.6302 k = 0.2812-0.3330-0.0000 ( 14405 PWs) bands (ev): -1.4202 -1.4202 -0.2457 -0.2457 0.1506 0.1506 0.3555 0.3555 0.6382 0.6382 0.6866 0.6866 0.9651 0.9651 1.0078 1.0078 1.0502 1.0502 1.0532 1.0532 1.2045 1.2045 1.3297 1.3297 1.4021 1.4021 1.4475 1.4475 1.6027 1.6027 1.6296 1.6296 k = 0.2656-0.3145-0.0000 ( 14413 PWs) bands (ev): -1.4748 -1.4748 -0.2177 -0.2177 0.1646 0.1646 0.3741 0.3741 0.6772 0.6772 0.6934 0.6934 0.9571 0.9571 1.0137 1.0137 1.0511 1.0511 1.0661 1.0661 1.2079 1.2079 1.3427 1.3427 1.3846 1.3846 1.4604 1.4604 1.6002 1.6002 1.6287 1.6287 k = 0.2500-0.2960-0.0000 ( 14403 PWs) bands (ev): -1.5268 -1.5268 -0.1889 -0.1889 0.1787 0.1787 0.3926 0.3926 0.6981 0.6981 0.7159 0.7159 0.9494 0.9494 1.0203 1.0203 1.0511 1.0511 1.0814 1.0814 1.2121 1.2121 1.3497 1.3497 1.3717 1.3717 1.4756 1.4756 1.5957 1.5957 1.6266 1.6266 k = 0.2344-0.2775-0.0000 ( 14421 PWs) bands (ev): -1.5760 -1.5760 -0.1594 -0.1594 0.1930 0.1930 0.4112 0.4112 0.7055 0.7055 0.7491 0.7491 0.9426 0.9426 1.0273 1.0273 1.0509 1.0509 1.0981 1.0981 1.2176 1.2176 1.3391 1.3391 1.3743 1.3743 1.4927 1.4927 1.5897 1.5897 1.6227 1.6227 k = 0.2188-0.2590-0.0000 ( 14417 PWs) bands (ev): -1.6225 -1.6225 -0.1295 -0.1295 0.2074 0.2074 0.4300 0.4300 0.7128 0.7128 0.7790 0.7790 0.9373 0.9373 1.0348 1.0348 1.0507 1.0507 1.1157 1.1157 1.2246 1.2246 1.3217 1.3217 1.3817 1.3817 1.5112 1.5112 1.5826 1.5826 1.6161 1.6161 k = 0.2031-0.2405-0.0000 ( 14419 PWs) bands (ev): -1.6660 -1.6660 -0.0996 -0.0996 0.2217 0.2217 0.4490 0.4490 0.7202 0.7202 0.8045 0.8045 0.9341 0.9341 1.0424 1.0424 1.0506 1.0506 1.1338 1.1338 1.2331 1.2331 1.3037 1.3037 1.3879 1.3879 1.5299 1.5299 1.5754 1.5754 1.6064 1.6064 k = 0.1875-0.2220-0.0000 ( 14405 PWs) bands (ev): -1.7065 -1.7065 -0.0699 -0.0699 0.2359 0.2359 0.4682 0.4682 0.7279 0.7279 0.8246 0.8246 0.9339 0.9339 1.0485 1.0485 1.0525 1.0525 1.1522 1.1522 1.2428 1.2428 1.2864 1.2864 1.3926 1.3926 1.5441 1.5441 1.5721 1.5721 1.5938 1.5938 k = 0.1719-0.2035-0.0000 ( 14419 PWs) bands (ev): -1.7440 -1.7440 -0.0407 -0.0407 0.2498 0.2498 0.4877 0.4877 0.7356 0.7356 0.8383 0.8383 0.9378 0.9378 1.0500 1.0500 1.0594 1.0594 1.1704 1.1704 1.2517 1.2517 1.2722 1.2722 1.3963 1.3963 1.5428 1.5428 1.5752 1.5752 1.5869 1.5869 k = 0.1562-0.1850-0.0000 ( 14403 PWs) bands (ev): -1.7784 -1.7784 -0.0125 -0.0125 0.2632 0.2632 0.5073 0.5073 0.7433 0.7433 0.8451 0.8451 0.9461 0.9461 1.0510 1.0510 1.0672 1.0672 1.1878 1.1878 1.2471 1.2471 1.2739 1.2739 1.3996 1.3996 1.5322 1.5322 1.5594 1.5594 1.6054 1.6054 k = 0.1406-0.1665-0.0000 ( 14415 PWs) bands (ev): -1.8096 -1.8096 0.0145 0.0145 0.2761 0.2761 0.5270 0.5270 0.7509 0.7509 0.8458 0.8458 0.9582 0.9582 1.0527 1.0527 1.0748 1.0748 1.2030 1.2030 1.2342 1.2342 1.2869 1.2869 1.4026 1.4026 1.5186 1.5186 1.5422 1.5422 1.6270 1.6270 k = 0.1250-0.1480-0.0000 ( 14411 PWs) bands (ev): -1.8376 -1.8376 0.0398 0.0398 0.2882 0.2882 0.5467 0.5467 0.7582 0.7582 0.8420 0.8420 0.9730 0.9730 1.0552 1.0552 1.0820 1.0820 1.2081 1.2081 1.2290 1.2290 1.3022 1.3022 1.4052 1.4052 1.5043 1.5043 1.5263 1.5263 1.6486 1.6486 k = 0.1094-0.1295-0.0000 ( 14407 PWs) bands (ev): -1.8625 -1.8625 0.0630 0.0630 0.2994 0.2994 0.5662 0.5662 0.7651 0.7651 0.8348 0.8348 0.9896 0.9896 1.0588 1.0588 1.0885 1.0885 1.1978 1.1978 1.2366 1.2366 1.3182 1.3182 1.4063 1.4063 1.4915 1.4915 1.5131 1.5131 1.6663 1.6664 k = 0.0938-0.1110-0.0000 ( 14411 PWs) bands (ev): -1.8841 -1.8841 0.0839 0.0839 0.3095 0.3095 0.5855 0.5855 0.7714 0.7714 0.8253 0.8253 1.0077 1.0077 1.0632 1.0632 1.0942 1.0942 1.1850 1.1850 1.2428 1.2428 1.3343 1.3343 1.4056 1.4056 1.4812 1.4812 1.5041 1.5041 1.6605 1.6605 k = 0.0781-0.0925-0.0000 ( 14407 PWs) bands (ev): -1.9024 -1.9024 0.1022 0.1022 0.3185 0.3185 0.6042 0.6042 0.7769 0.7769 0.8142 0.8142 1.0271 1.0271 1.0686 1.0686 1.0988 1.0988 1.1729 1.1729 1.2426 1.2426 1.3497 1.3497 1.4048 1.4048 1.4718 1.4718 1.5015 1.5015 1.6490 1.6490 k = 0.0625-0.0740-0.0000 ( 14407 PWs) bands (ev): -1.9174 -1.9174 0.1175 0.1175 0.3260 0.3260 0.6220 0.6220 0.7815 0.7815 0.8023 0.8023 1.0476 1.0476 1.0748 1.0748 1.1022 1.1022 1.1624 1.1624 1.2346 1.2346 1.3638 1.3638 1.4063 1.4063 1.4625 1.4625 1.5046 1.5046 1.6365 1.6365 k = 0.0469-0.0555-0.0000 ( 14401 PWs) bands (ev): -1.9291 -1.9291 0.1297 0.1297 0.3321 0.3321 0.6385 0.6385 0.7841 0.7841 0.7912 0.7912 1.0681 1.0681 1.0823 1.0823 1.1043 1.1043 1.1538 1.1538 1.2197 1.2197 1.3756 1.3756 1.4107 1.4107 1.4541 1.4541 1.5105 1.5105 1.6243 1.6243 k = 0.0312-0.0370-0.0000 ( 14409 PWs) bands (ev): -1.9374 -1.9374 0.1385 0.1385 0.3365 0.3365 0.6525 0.6525 0.7775 0.7775 0.7893 0.7893 1.0822 1.0822 1.0961 1.0961 1.1053 1.1053 1.1475 1.1475 1.2002 1.2002 1.3845 1.3845 1.4164 1.4164 1.4475 1.4475 1.5168 1.5168 1.6135 1.6135 k = 0.0156-0.0185-0.0000 ( 14405 PWs) bands (ev): -1.9424 -1.9424 0.1438 0.1438 0.3392 0.3392 0.6625 0.6625 0.7696 0.7696 0.7906 0.7906 1.0880 1.0880 1.1041 1.1041 1.1170 1.1170 1.1440 1.1440 1.1796 1.1796 1.3900 1.3900 1.4211 1.4211 1.4433 1.4433 1.5217 1.5217 1.6058 1.6058 k = 0.0000 0.0000 0.0000 ( 14407 PWs) bands (ev): -1.9441 -1.9441 0.1456 0.1456 0.3401 0.3401 0.6663 0.6663 0.7664 0.7664 0.7911 0.7911 1.0900 1.0900 1.1039 1.1039 1.1281 1.1281 1.1439 1.1439 1.1671 1.1671 1.3918 1.3918 1.4230 1.4230 1.4417 1.4417 1.5236 1.5236 1.6030 1.6030 k = 0.0000 0.0000 0.0000 ( 14407 PWs) bands (ev): -1.9441 -1.9441 0.1456 0.1456 0.3401 0.3401 0.6663 0.6663 0.7664 0.7664 0.7911 0.7911 1.0900 1.0900 1.1039 1.1039 1.1281 1.1281 1.1439 1.1439 1.1671 1.1671 1.3918 1.3918 1.4230 1.4230 1.4417 1.4417 1.5236 1.5236 1.6030 1.6030 k = 0.0217-0.0037-0.0104 ( 14399 PWs) bands (ev): -1.9424 -1.9424 0.1436 0.1436 0.3392 0.3392 0.6635 0.6635 0.7687 0.7687 0.7907 0.7907 1.0872 1.0872 1.1027 1.1027 1.1231 1.1231 1.1436 1.1436 1.1754 1.1754 1.3888 1.3888 1.4188 1.4188 1.4475 1.4475 1.5234 1.5234 1.6033 1.6033 k = 0.0435-0.0074-0.0208 ( 14394 PWs) bands (ev): -1.9373 -1.9373 0.1372 0.1372 0.3370 0.3370 0.6558 0.6558 0.7734 0.7734 0.7910 0.7910 1.0802 1.0802 1.0965 1.0965 1.1160 1.1160 1.1446 1.1446 1.1913 1.1913 1.3800 1.3800 1.4129 1.4129 1.4585 1.4585 1.5222 1.5222 1.6048 1.6048 k = 0.0652-0.0111-0.0312 ( 14394 PWs) bands (ev): -1.9287 -1.9287 0.1257 0.1257 0.3343 0.3343 0.6449 0.6449 0.7732 0.7732 0.7975 0.7975 1.0706 1.0706 1.0859 1.0859 1.1113 1.1113 1.1465 1.1465 1.2083 1.2083 1.3668 1.3668 1.4091 1.4091 1.4705 1.4705 1.5192 1.5192 1.6082 1.6082 k = 0.0870-0.0148-0.0416 ( 14392 PWs) bands (ev): -1.9168 -1.9168 0.1079 0.1079 0.3322 0.3322 0.6322 0.6322 0.7669 0.7669 0.8105 0.8105 1.0597 1.0597 1.0751 1.0751 1.1066 1.1066 1.1483 1.1483 1.2240 1.2240 1.3513 1.3513 1.4077 1.4077 1.4823 1.4823 1.5140 1.5140 1.6143 1.6143 k = 0.1087-0.0184-0.0520 ( 14388 PWs) bands (ev): -1.9015 -1.9015 0.0830 0.0830 0.3321 0.3321 0.6187 0.6187 0.7571 0.7571 0.8265 0.8265 1.0489 1.0489 1.0650 1.0650 1.1009 1.1009 1.1491 1.1491 1.2370 1.2370 1.3354 1.3354 1.4083 1.4083 1.4908 1.4908 1.5092 1.5092 1.6233 1.6233 k = 0.1304-0.0221-0.0624 ( 14394 PWs) bands (ev): -1.8828 -1.8828 0.0503 0.0503 0.3344 0.3344 0.6051 0.6051 0.7450 0.7450 0.8439 0.8439 1.0391 1.0391 1.0558 1.0558 1.0945 1.0945 1.1480 1.1480 1.2462 1.2462 1.3211 1.3211 1.4103 1.4103 1.4868 1.4868 1.5147 1.5147 1.6349 1.6349 k = 0.1522-0.0258-0.0728 ( 14401 PWs) bands (ev): -1.8607 -1.8607 0.0101 0.0101 0.3395 0.3395 0.5918 0.5918 0.7312 0.7312 0.8620 0.8620 1.0308 1.0308 1.0473 1.0473 1.0874 1.0874 1.1445 1.1445 1.2511 1.2511 1.3099 1.3099 1.4122 1.4122 1.4756 1.4756 1.5265 1.5265 1.6459 1.6459 k = 0.1739-0.0295-0.0832 ( 14396 PWs) bands (ev): -1.8354 -1.8354 -0.0371 -0.0371 0.3470 0.3470 0.5792 0.5792 0.7163 0.7163 0.8798 0.8798 1.0239 1.0239 1.0399 1.0399 1.0798 1.0798 1.1382 1.1382 1.2520 1.2520 1.3023 1.3023 1.4111 1.4111 1.4662 1.4662 1.5392 1.5392 1.6453 1.6453 k = 0.1957-0.0332-0.0935 ( 14405 PWs) bands (ev): -1.8068 -1.8068 -0.0904 -0.0904 0.3568 0.3568 0.5676 0.5676 0.7009 0.7009 0.8964 0.8964 1.0186 1.0186 1.0339 1.0339 1.0716 1.0716 1.1296 1.1296 1.2503 1.2503 1.2977 1.2977 1.4025 1.4025 1.4643 1.4643 1.5507 1.5507 1.6366 1.6366 k = 0.2174-0.0369-0.1039 ( 14410 PWs) bands (ev): -1.7750 -1.7750 -0.1490 -0.1490 0.3682 0.3682 0.5569 0.5569 0.6857 0.6857 0.9100 0.9100 1.0150 1.0150 1.0292 1.0292 1.0632 1.0632 1.1202 1.1202 1.2472 1.2472 1.2953 1.2953 1.3868 1.3868 1.4702 1.4702 1.5584 1.5584 1.6297 1.6298 k = 0.2391-0.0406-0.1143 ( 14404 PWs) bands (ev): -1.7400 -1.7400 -0.2120 -0.2120 0.3808 0.3808 0.5473 0.5473 0.6713 0.6713 0.9191 0.9191 1.0126 1.0126 1.0244 1.0244 1.0572 1.0572 1.1117 1.1117 1.2430 1.2430 1.2942 1.2942 1.3682 1.3682 1.4806 1.4806 1.5593 1.5593 1.6287 1.6287 k = 0.2609-0.0443-0.1247 ( 14396 PWs) bands (ev): -1.7020 -1.7020 -0.2786 -0.2786 0.3940 0.3940 0.5388 0.5388 0.6582 0.6582 0.9228 0.9228 1.0088 1.0088 1.0166 1.0166 1.0594 1.0594 1.1053 1.1053 1.2377 1.2377 1.2933 1.2933 1.3508 1.3508 1.4927 1.4927 1.5528 1.5528 1.6341 1.6341 k = 0.2826-0.0480-0.1351 ( 14400 PWs) bands (ev): -1.6609 -1.6609 -0.3479 -0.3479 0.4073 0.4073 0.5313 0.5313 0.6472 0.6472 0.9217 0.9217 0.9953 0.9953 1.0128 1.0128 1.0707 1.0707 1.1013 1.1013 1.2313 1.2313 1.2893 1.2893 1.3387 1.3387 1.5044 1.5044 1.5423 1.5423 1.6430 1.6430 k = 0.3043-0.0517-0.1455 ( 14400 PWs) bands (ev): -1.6168 -1.6168 -0.4192 -0.4192 0.4200 0.4200 0.5247 0.5247 0.6390 0.6390 0.9169 0.9169 0.9764 0.9764 1.0115 1.0115 1.0867 1.0867 1.1004 1.1004 1.2241 1.2241 1.2791 1.2791 1.3359 1.3359 1.5109 1.5109 1.5336 1.5336 1.6531 1.6531 k = 0.3261-0.0553-0.1559 ( 14402 PWs) bands (ev): -1.5700 -1.5700 -0.4918 -0.4918 0.4314 0.4314 0.5187 0.5187 0.6344 0.6344 0.9091 0.9091 0.9567 0.9567 1.0107 1.0107 1.0957 1.0957 1.1109 1.1109 1.2163 1.2163 1.2649 1.2649 1.3405 1.3405 1.5031 1.5031 1.5360 1.5360 1.6632 1.6632 k = 0.3478-0.0590-0.1663 ( 14401 PWs) bands (ev): -1.5205 -1.5205 -0.5651 -0.5651 0.4411 0.4411 0.5132 0.5132 0.6341 0.6341 0.8975 0.8975 0.9390 0.9390 1.0101 1.0101 1.0973 1.0973 1.1314 1.1314 1.2082 1.2082 1.2503 1.2503 1.3489 1.3489 1.4882 1.4882 1.5418 1.5418 1.6724 1.6724 k = 0.3696-0.0627-0.1767 ( 14405 PWs) bands (ev): -1.4686 -1.4686 -0.6385 -0.6385 0.4487 0.4487 0.5081 0.5081 0.6383 0.6383 0.8811 0.8811 0.9257 0.9257 1.0096 1.0096 1.0988 1.0988 1.1530 1.1530 1.1999 1.1999 1.2375 1.2375 1.3591 1.3591 1.4721 1.4721 1.5450 1.5450 1.6802 1.6802 k = 0.3913-0.0664-0.1871 ( 14402 PWs) bands (ev): -1.4145 -1.4145 -0.7113 -0.7113 0.4544 0.4544 0.5031 0.5031 0.6470 0.6470 0.8606 0.8606 0.9168 0.9168 1.0093 1.0093 1.1007 1.1007 1.1730 1.1730 1.1923 1.1923 1.2282 1.2282 1.3694 1.3694 1.4568 1.4568 1.5443 1.5443 1.6865 1.6865 k = 0.4130-0.0701-0.1975 ( 14411 PWs) bands (ev): -1.3587 -1.3587 -0.7827 -0.7827 0.4584 0.4584 0.4985 0.4985 0.6595 0.6595 0.8381 0.8381 0.9106 0.9106 1.0091 1.0091 1.1026 1.1026 1.1806 1.1806 1.1930 1.1930 1.2252 1.2252 1.3774 1.3774 1.4445 1.4445 1.5398 1.5398 1.6913 1.6913 k = 0.4348-0.0738-0.2079 ( 14422 PWs) bands (ev): -1.3022 -1.3022 -0.8516 -0.8516 0.4611 0.4611 0.4945 0.4945 0.6750 0.6750 0.8151 0.8151 0.9064 0.9064 1.0089 1.0089 1.1045 1.1045 1.1748 1.1748 1.1981 1.1981 1.2333 1.2333 1.3793 1.3793 1.4391 1.4391 1.5324 1.5324 1.6948 1.6948 k = 0.4565-0.0775-0.2183 ( 14423 PWs) bands (ev): -1.2472 -1.2472 -0.9156 -0.9156 0.4630 0.4630 0.4912 0.4912 0.6922 0.6922 0.7927 0.7927 0.9035 0.9035 1.0087 1.0087 1.1060 1.1060 1.1694 1.1694 1.1975 1.1975 1.2476 1.2476 1.3739 1.3739 1.4419 1.4419 1.5235 1.5235 1.6973 1.6973 k = 0.4783-0.0812-0.2287 ( 14420 PWs) bands (ev): -1.2000 -1.2000 -0.9682 -0.9682 0.4641 0.4641 0.4891 0.4891 0.7088 0.7088 0.7730 0.7730 0.9018 0.9018 1.0087 1.0087 1.1071 1.1071 1.1659 1.1660 1.1962 1.1962 1.2597 1.2597 1.3663 1.3663 1.4478 1.4478 1.5157 1.5157 1.6987 1.6987 k = 0.5000-0.0849-0.2391 ( 14424 PWs) bands (ev): -1.1784 -1.1784 -0.9917 -0.9917 0.4645 0.4645 0.4883 0.4883 0.7176 0.7176 0.7632 0.7632 0.9013 0.9013 1.0086 1.0086 1.1074 1.1074 1.1648 1.1648 1.1957 1.1957 1.2645 1.2645 1.3628 1.3628 1.4508 1.4508 1.5123 1.5123 1.6992 1.6992 k = 0.5000-0.0849 0.3813 ( 14424 PWs) bands (ev): -1.0047 -1.0047 -0.6494 -0.6494 0.1219 0.1219 0.2447 0.2447 0.4425 0.4425 0.8049 0.8049 0.9550 0.9551 0.9594 0.9594 1.1137 1.1137 1.1552 1.1552 1.1692 1.1692 1.3166 1.3166 1.3924 1.3924 1.5196 1.5196 1.5241 1.5241 1.5658 1.5658 k = 0.4815-0.0817 0.3672 ( 14422 PWs) bands (ev): -1.0190 -1.0190 -0.6338 -0.6338 0.1221 0.1221 0.2448 0.2448 0.4438 0.4438 0.8040 0.8040 0.9559 0.9559 0.9596 0.9596 1.1130 1.1130 1.1563 1.1563 1.1690 1.1690 1.3148 1.3148 1.3946 1.3946 1.5125 1.5125 1.5281 1.5281 1.5680 1.5680 k = 0.4630-0.0786 0.3530 ( 14423 PWs) bands (ev): -1.0558 -1.0558 -0.5927 -0.5927 0.1226 0.1226 0.2454 0.2454 0.4476 0.4476 0.8013 0.8013 0.9575 0.9575 0.9613 0.9613 1.1111 1.1111 1.1588 1.1588 1.1692 1.1692 1.3098 1.3098 1.4010 1.4010 1.5009 1.5009 1.5313 1.5313 1.5735 1.5735 k = 0.4444-0.0754 0.3389 ( 14424 PWs) bands (ev): -1.1053 -1.1053 -0.5362 -0.5362 0.1236 0.1236 0.2463 0.2463 0.4537 0.4537 0.7970 0.7970 0.9578 0.9578 0.9660 0.9660 1.1083 1.1083 1.1596 1.1596 1.1728 1.1728 1.3021 1.3021 1.4105 1.4105 1.4879 1.4879 1.5331 1.5331 1.5807 1.5807 k = 0.4259-0.0723 0.3248 ( 14428 PWs) bands (ev): -1.1607 -1.1607 -0.4713 -0.4713 0.1251 0.1251 0.2476 0.2476 0.4622 0.4622 0.7917 0.7917 0.9577 0.9577 0.9728 0.9728 1.1050 1.1050 1.1582 1.1582 1.1805 1.1805 1.2923 1.2923 1.4212 1.4212 1.4750 1.4750 1.5339 1.5339 1.5889 1.5889 k = 0.4074-0.0691 0.3107 ( 14430 PWs) bands (ev): -1.2182 -1.2182 -0.4017 -0.4017 0.1273 0.1273 0.2492 0.2492 0.4727 0.4727 0.7858 0.7858 0.9573 0.9573 0.9809 0.9809 1.1014 1.1014 1.1564 1.1564 1.1905 1.1905 1.2811 1.2811 1.4293 1.4293 1.4660 1.4660 1.5340 1.5340 1.5981 1.5981 k = 0.3889-0.0660 0.2965 ( 14423 PWs) bands (ev): -1.2761 -1.2761 -0.3298 -0.3298 0.1303 0.1303 0.2512 0.2512 0.4850 0.4850 0.7797 0.7797 0.9567 0.9567 0.9899 0.9899 1.0976 1.0976 1.1549 1.1549 1.2020 1.2021 1.2693 1.2693 1.4265 1.4265 1.4684 1.4684 1.5333 1.5333 1.6085 1.6085 k = 0.3704-0.0629 0.2824 ( 14428 PWs) bands (ev): -1.3332 -1.3332 -0.2570 -0.2570 0.1345 0.1345 0.2536 0.2536 0.4988 0.4988 0.7737 0.7737 0.9560 0.9560 0.9996 0.9996 1.0940 1.0940 1.1539 1.1539 1.2138 1.2138 1.2583 1.2583 1.4144 1.4144 1.4803 1.4803 1.5323 1.5323 1.6199 1.6199 k = 0.3519-0.0597 0.2683 ( 14419 PWs) bands (ev): -1.3890 -1.3890 -0.1846 -0.1846 0.1403 0.1403 0.2564 0.2564 0.5139 0.5139 0.7683 0.7683 0.9553 0.9553 1.0096 1.0096 1.0905 1.0905 1.1532 1.1532 1.2223 1.2223 1.2521 1.2521 1.3996 1.3996 1.4949 1.4949 1.5312 1.5312 1.6319 1.6319 k = 0.3333-0.0566 0.2542 ( 14420 PWs) bands (ev): -1.4429 -1.4429 -0.1143 -0.1143 0.1486 0.1486 0.2596 0.2596 0.5299 0.5299 0.7638 0.7638 0.9544 0.9544 1.0200 1.0200 1.0873 1.0873 1.1527 1.1527 1.2210 1.2210 1.2575 1.2575 1.3843 1.3843 1.5094 1.5094 1.5305 1.5305 1.6436 1.6436 k = 0.3148-0.0534 0.2401 ( 14414 PWs) bands (ev): -1.4947 -1.4947 -0.0484 -0.0484 0.1610 0.1610 0.2631 0.2631 0.5466 0.5466 0.7604 0.7604 0.9537 0.9537 1.0303 1.0303 1.0842 1.0842 1.1522 1.1522 1.2145 1.2145 1.2699 1.2699 1.3698 1.3698 1.5206 1.5206 1.5331 1.5331 1.6540 1.6540 k = 0.2963-0.0503 0.2259 ( 14414 PWs) bands (ev): -1.5442 -1.5442 0.0093 0.0093 0.1807 0.1807 0.2673 0.2673 0.5635 0.5635 0.7585 0.7585 0.9531 0.9531 1.0405 1.0405 1.0810 1.0810 1.1516 1.1516 1.2085 1.2085 1.2826 1.2826 1.3578 1.3578 1.5230 1.5230 1.5435 1.5435 1.6617 1.6617 k = 0.2778-0.0471 0.2118 ( 14415 PWs) bands (ev): -1.5911 -1.5911 0.0537 0.0537 0.2116 0.2116 0.2723 0.2723 0.5805 0.5805 0.7583 0.7583 0.9528 0.9528 1.0504 1.0504 1.0772 1.0772 1.1513 1.1513 1.2046 1.2046 1.2904 1.2904 1.3521 1.3521 1.5221 1.5221 1.5562 1.5562 1.6663 1.6663 k = 0.2593-0.0440 0.1977 ( 14421 PWs) bands (ev): -1.6355 -1.6355 0.0830 0.0830 0.2517 0.2517 0.2815 0.2815 0.5973 0.5973 0.7598 0.7598 0.9529 0.9529 1.0594 1.0594 1.0730 1.0730 1.1521 1.1521 1.2032 1.2032 1.2891 1.2891 1.3565 1.3565 1.5205 1.5205 1.5678 1.5678 1.6683 1.6683 k = 0.2407-0.0409 0.1836 ( 14418 PWs) bands (ev): -1.6771 -1.6771 0.1012 0.1012 0.2743 0.2743 0.3165 0.3165 0.6137 0.6137 0.7630 0.7630 0.9538 0.9538 1.0644 1.0644 1.0714 1.0714 1.1546 1.1546 1.2038 1.2038 1.2808 1.2808 1.3689 1.3689 1.5183 1.5183 1.5766 1.5766 1.6690 1.6690 k = 0.2222-0.0377 0.1695 ( 14414 PWs) bands (ev): -1.7160 -1.7160 0.1130 0.1130 0.2820 0.2820 0.3692 0.3692 0.6299 0.6299 0.7675 0.7675 0.9556 0.9556 1.0604 1.0604 1.0777 1.0777 1.1588 1.1588 1.2062 1.2062 1.2698 1.2698 1.3849 1.3849 1.5155 1.5155 1.5808 1.5808 1.6700 1.6700 k = 0.2037-0.0346 0.1553 ( 14414 PWs) bands (ev): -1.7519 -1.7519 0.1214 0.1214 0.2882 0.2882 0.4221 0.4221 0.6462 0.6462 0.7729 0.7729 0.9587 0.9587 1.0555 1.0555 1.0845 1.0845 1.1644 1.1644 1.2100 1.2100 1.2588 1.2588 1.4020 1.4020 1.5119 1.5119 1.5788 1.5788 1.6722 1.6722 k = 0.1852-0.0314 0.1412 ( 14412 PWs) bands (ev): -1.7849 -1.7849 0.1277 0.1277 0.2944 0.2944 0.4713 0.4713 0.6630 0.6630 0.7784 0.7784 0.9636 0.9636 1.0514 1.0514 1.0906 1.0906 1.1707 1.1707 1.2140 1.2140 1.2502 1.2502 1.4191 1.4191 1.5071 1.5071 1.5709 1.5709 1.6722 1.6722 k = 0.1667-0.0283 0.1271 ( 14409 PWs) bands (ev): -1.8149 -1.8149 0.1325 0.1325 0.3007 0.3007 0.5148 0.5148 0.6807 0.6807 0.7832 0.7832 0.9708 0.9708 1.0490 1.0490 1.0958 1.0958 1.1769 1.1769 1.2150 1.2150 1.2478 1.2478 1.4356 1.4356 1.5010 1.5010 1.5589 1.5589 1.6655 1.6655 k = 0.1481-0.0251 0.1130 ( 14407 PWs) bands (ev): -1.8418 -1.8418 0.1363 0.1363 0.3070 0.3070 0.5515 0.5515 0.6996 0.6996 0.7866 0.7866 0.9804 0.9804 1.0489 1.0489 1.1003 1.1003 1.1820 1.1820 1.2104 1.2104 1.2549 1.2549 1.4507 1.4507 1.4935 1.4935 1.5447 1.5448 1.6549 1.6549 k = 0.1296-0.0220 0.0988 ( 14400 PWs) bands (ev): -1.8657 -1.8657 0.1391 0.1391 0.3134 0.3134 0.5812 0.5812 0.7189 0.7189 0.7881 0.7881 0.9928 0.9928 1.0514 1.0514 1.1041 1.1041 1.1850 1.1850 1.2035 1.2035 1.2684 1.2684 1.4623 1.4623 1.4864 1.4864 1.5303 1.5303 1.6436 1.6436 k = 0.1111-0.0189 0.0847 ( 14398 PWs) bands (ev): -1.8864 -1.8864 0.1413 0.1413 0.3195 0.3195 0.6047 0.6047 0.7373 0.7373 0.7877 0.7877 1.0077 1.0077 1.0566 1.0566 1.1074 1.1074 1.1837 1.1837 1.1984 1.1984 1.2854 1.2854 1.4629 1.4629 1.4870 1.4870 1.5166 1.5166 1.6332 1.6332 k = 0.0926-0.0157 0.0706 ( 14397 PWs) bands (ev): -1.9040 -1.9040 0.1429 0.1429 0.3251 0.3251 0.6233 0.6233 0.7532 0.7532 0.7858 0.7858 1.0247 1.0247 1.0640 1.0640 1.1103 1.1103 1.1777 1.1777 1.1959 1.1959 1.3047 1.3047 1.4546 1.4546 1.4907 1.4907 1.5075 1.5075 1.6241 1.6241 k = 0.0741-0.0126 0.0565 ( 14400 PWs) bands (ev): -1.9184 -1.9184 0.1440 0.1440 0.3302 0.3302 0.6381 0.6381 0.7651 0.7651 0.7835 0.7835 1.0430 1.0430 1.0727 1.0727 1.1134 1.1134 1.1696 1.1696 1.1928 1.1928 1.3253 1.3253 1.4457 1.4457 1.4820 1.4820 1.5106 1.5106 1.6165 1.6165 k = 0.0556-0.0094 0.0424 ( 14404 PWs) bands (ev): -1.9296 -1.9296 0.1448 0.1448 0.3343 0.3343 0.6499 0.6499 0.7705 0.7705 0.7836 0.7836 1.0614 1.0614 1.0815 1.0815 1.1171 1.1171 1.1611 1.1611 1.1873 1.1873 1.3460 1.3460 1.4387 1.4387 1.4684 1.4684 1.5165 1.5165 1.6105 1.6105 k = 0.0370-0.0063 0.0282 ( 14402 PWs) bands (ev): -1.9377 -1.9377 0.1453 0.1453 0.3375 0.3375 0.6588 0.6588 0.7695 0.7695 0.7871 0.7871 1.0780 1.0780 1.0894 1.0894 1.1221 1.1221 1.1526 1.1526 1.1797 1.1797 1.3660 1.3660 1.4335 1.4335 1.4549 1.4549 1.5207 1.5207 1.6063 1.6063 k = 0.0185-0.0031 0.0141 ( 14402 PWs) bands (ev): -1.9425 -1.9425 0.1455 0.1455 0.3394 0.3394 0.6643 0.6643 0.7673 0.7673 0.7901 0.7901 1.0877 1.0877 1.0983 1.0983 1.1269 1.1269 1.1458 1.1458 1.1714 1.1714 1.3832 1.3832 1.4278 1.4278 1.4449 1.4449 1.5229 1.5229 1.6038 1.6038 k = 0.0000 0.0000 0.0000 ( 14407 PWs) bands (ev): -1.9441 -1.9441 0.1456 0.1456 0.3401 0.3401 0.6663 0.6663 0.7664 0.7664 0.7911 0.7911 1.0900 1.0900 1.1039 1.1039 1.1281 1.1281 1.1439 1.1439 1.1671 1.1671 1.3918 1.3918 1.4230 1.4230 1.4417 1.4417 1.5236 1.5236 1.6030 1.6030 Writing output data file Zr.save init_run : 0.14s CPU 0.21s WALL ( 1 calls) electrons : 414.40s CPU 418.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 414.40s CPU 418.47s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 222 calls) cegterg : 379.50s CPU 382.82s WALL ( 703 calls) Called by sum_band: Called by *egterg: h_psi : 261.04s CPU 264.08s WALL ( 12537 calls) g_psi : 0.39s CPU 0.47s WALL ( 11612 calls) cdiaghg : 116.28s CPU 116.57s WALL ( 11834 calls) cegterg:over : 13.32s CPU 13.63s WALL ( 11612 calls) cegterg:upda : 9.31s CPU 9.31s WALL ( 11612 calls) cegterg:last : 4.46s CPU 4.39s WALL ( 2323 calls) cdiaghg:chol : 4.40s CPU 4.16s WALL ( 11834 calls) cdiaghg:inve : 0.94s CPU 0.80s WALL ( 11834 calls) cdiaghg:para : 8.39s CPU 8.36s WALL ( 23668 calls) Called by h_psi: h_psi:vloc : 249.70s CPU 252.76s WALL ( 12537 calls) h_psi:vnl : 11.04s CPU 10.94s WALL ( 12537 calls) add_vuspsi : 4.10s CPU 4.05s WALL ( 12537 calls) General routines calbec : 6.90s CPU 6.86s WALL ( 12537 calls) fft : 0.01s CPU 0.01s WALL ( 14 calls) fftw : 243.07s CPU 246.17s WALL ( 913276 calls) davcio : 0.10s CPU 0.28s WALL ( 444 calls) Parallel routines fft_scatter : 166.85s CPU 169.17s WALL ( 913290 calls) PWSCF : 7m22.56s CPU 7m45.44s WALL This run was terminated on: 10:17:24 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=