Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:14 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./C.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 129 64 19 2645 933 153 Max 130 65 20 2646 947 154 Sum 4655 2329 695 95229 33777 5513 bravais-lattice index = 14 lattice parameter (alat) = 17.5661 a.u. unit-cell volume = 951.9962 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.566094 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.907833 celldm(5)= -0.907833 celldm(6)= 0.815665 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.815665 0.578524 0.000000 ) a(3) = ( -0.907833 -0.289262 0.303591 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.409908 1.646955 ) b(2) = ( 0.000000 1.728537 1.646955 ) b(3) = ( 0.000000 0.000000 3.293910 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0000000 0.0000000 0.0294099), wk = 0.0030488 k( 3) = ( 0.0000000 0.0000000 0.0588198), wk = 0.0030488 k( 4) = ( 0.0000000 0.0000000 0.0882297), wk = 0.0030488 k( 5) = ( 0.0000000 0.0000000 0.1176396), wk = 0.0030488 k( 6) = ( 0.0000000 0.0000000 0.1470495), wk = 0.0030488 k( 7) = ( 0.0000000 0.0000000 0.1764594), wk = 0.0030488 k( 8) = ( 0.0000000 0.0000000 0.2058693), wk = 0.0030488 k( 9) = ( 0.0000000 0.0000000 0.2352792), wk = 0.0030488 k( 10) = ( 0.0000000 0.0000000 0.2646891), wk = 0.0030488 k( 11) = ( 0.0000000 0.0000000 0.2940990), wk = 0.0030488 k( 12) = ( 0.0000000 0.0000000 0.3235090), wk = 0.0030488 k( 13) = ( 0.0000000 0.0000000 0.3529189), wk = 0.0030488 k( 14) = ( 0.0000000 0.0000000 0.3823288), wk = 0.0030488 k( 15) = ( 0.0000000 0.0000000 0.4117387), wk = 0.0030488 k( 16) = ( 0.0000000 0.0000000 0.4411486), wk = 0.0030488 k( 17) = ( 0.0000000 0.0000000 0.4705585), wk = 0.0030488 k( 18) = ( 0.0000000 0.0000000 0.4999684), wk = 0.0030488 k( 19) = ( 0.0000000 0.0000000 0.5293783), wk = 0.0030488 k( 20) = ( 0.0000000 0.0000000 0.5587882), wk = 0.0030488 k( 21) = ( 0.0000000 0.0000000 0.5881981), wk = 0.0030488 k( 22) = ( 0.0000000 0.0000000 0.6176080), wk = 0.0030488 k( 23) = ( 0.0000000 0.0000000 0.6470179), wk = 0.0030488 k( 24) = ( 0.0000000 0.0000000 0.6764278), wk = 0.0030488 k( 25) = ( 0.0000000 0.0000000 0.7058377), wk = 0.0030488 k( 26) = ( 0.0000000 0.0000000 0.7352477), wk = 0.0030488 k( 27) = ( 0.0000000 0.0000000 0.7646576), wk = 0.0030488 k( 28) = ( 0.0000000 0.0000000 0.7940675), wk = 0.0030488 k( 29) = ( 0.0000000 0.0000000 0.8234774), wk = 0.0030488 k( 30) = ( 0.0000000 0.0000000 0.8528873), wk = 0.0030488 k( 31) = ( 0.0000000 0.0000000 0.8822972), wk = 0.0030488 k( 32) = ( 0.0000000 0.0000000 0.9117071), wk = 0.0030488 k( 33) = ( 0.0000000 0.0000000 0.9411170), wk = 0.0030488 k( 34) = ( 0.0000000 0.0000000 0.9705269), wk = 0.0030488 k( 35) = ( 0.0000000 0.0000000 0.9999368), wk = 0.0030488 k( 36) = ( 0.0000000 0.0000000 1.0293467), wk = 0.0030488 k( 37) = ( 0.0000000 0.0000000 1.0587566), wk = 0.0030488 k( 38) = ( 0.0000000 0.0000000 1.0881665), wk = 0.0030488 k( 39) = ( 0.0000000 0.0000000 1.1175764), wk = 0.0030488 k( 40) = ( 0.0000000 0.0000000 1.1469864), wk = 0.0030488 k( 41) = ( 0.0000000 0.0000000 1.1763963), wk = 0.0030488 k( 42) = ( 0.0000000 0.0000000 1.2058062), wk = 0.0030488 k( 43) = ( 0.0000000 0.0000000 1.2352161), wk = 0.0030488 k( 44) = ( 0.0000000 0.0000000 1.2646260), wk = 0.0030488 k( 45) = ( 0.0000000 0.0000000 1.2940359), wk = 0.0030488 k( 46) = ( 0.0000000 0.0000000 1.3234458), wk = 0.0030488 k( 47) = ( 0.0000000 0.0000000 1.3528557), wk = 0.0030488 k( 48) = ( 0.0000000 0.0000000 1.3822656), wk = 0.0030488 k( 49) = ( 0.0000000 0.0000000 1.4116755), wk = 0.0030488 k( 50) = ( 0.0000000 0.0000000 1.4410854), wk = 0.0030488 k( 51) = ( 0.0000000 0.0000000 1.4704953), wk = 0.0030488 k( 52) = ( 0.0000000 0.0000000 1.4999052), wk = 0.0030488 k( 53) = ( 0.0000000 0.0000000 1.5293151), wk = 0.0030488 k( 54) = ( 0.0000000 0.0000000 1.5587251), wk = 0.0030488 k( 55) = ( 0.0000000 0.0000000 1.5881350), wk = 0.0030488 k( 56) = ( 0.0000000 0.0000000 1.6175449), wk = 0.0030488 k( 57) = ( 0.0000000 0.0000000 1.6469548), wk = 0.0030488 k( 58) = ( 0.0000000 0.0000000 1.6469548), wk = 0.0030488 k( 59) = ( -0.0084604 0.0265524 1.6469548), wk = 0.0030488 k( 60) = ( -0.0169207 0.0531049 1.6469548), wk = 0.0030488 k( 61) = ( -0.0253811 0.0796573 1.6469548), wk = 0.0030488 k( 62) = ( -0.0253811 0.0796573 1.6469548), wk = 0.0030488 k( 63) = ( -0.0316261 0.0992568 1.6263843), wk = 0.0030488 k( 64) = ( -0.0378711 0.1188564 1.6058139), wk = 0.0030488 k( 65) = ( -0.0441161 0.1384559 1.5852435), wk = 0.0030488 k( 66) = ( -0.0503611 0.1580554 1.5646731), wk = 0.0030488 k( 67) = ( -0.0566060 0.1776550 1.5441027), wk = 0.0030488 k( 68) = ( -0.0628510 0.1972545 1.5235323), wk = 0.0030488 k( 69) = ( -0.0690960 0.2168541 1.5029618), wk = 0.0030488 k( 70) = ( -0.0753410 0.2364537 1.4823914), wk = 0.0030488 k( 71) = ( -0.0815860 0.2560532 1.4618210), wk = 0.0030488 k( 72) = ( -0.0878310 0.2756527 1.4412506), wk = 0.0030488 k( 73) = ( -0.0940760 0.2952523 1.4206802), wk = 0.0030488 k( 74) = ( -0.1003210 0.3148518 1.4001098), wk = 0.0030488 k( 75) = ( -0.1065659 0.3344514 1.3795393), wk = 0.0030488 k( 76) = ( -0.1128109 0.3540509 1.3589689), wk = 0.0030488 k( 77) = ( -0.1190559 0.3736504 1.3383985), wk = 0.0030488 k( 78) = ( -0.1253009 0.3932500 1.3178281), wk = 0.0030488 k( 79) = ( -0.1315459 0.4128495 1.2972577), wk = 0.0030488 k( 80) = ( -0.1377909 0.4324491 1.2766873), wk = 0.0030488 k( 81) = ( -0.1440358 0.4520486 1.2561168), wk = 0.0030488 k( 82) = ( -0.1502808 0.4716482 1.2355464), wk = 0.0030488 k( 83) = ( -0.1565258 0.4912477 1.2149760), wk = 0.0030488 k( 84) = ( -0.1627708 0.5108473 1.1944056), wk = 0.0030488 k( 85) = ( -0.1690158 0.5304468 1.1738352), wk = 0.0030488 k( 86) = ( -0.1752608 0.5500464 1.1532648), wk = 0.0030488 k( 87) = ( -0.1815057 0.5696459 1.1326944), wk = 0.0030488 k( 88) = ( -0.1877507 0.5892455 1.1121239), wk = 0.0030488 k( 89) = ( -0.1939957 0.6088450 1.0915535), wk = 0.0030488 k( 90) = ( -0.2002407 0.6284445 1.0709831), wk = 0.0030488 k( 91) = ( -0.2064857 0.6480441 1.0504127), wk = 0.0030488 k( 92) = ( -0.2127307 0.6676436 1.0298423), wk = 0.0030488 k( 93) = ( -0.2189757 0.6872432 1.0092719), wk = 0.0030488 k( 94) = ( -0.2252206 0.7068427 0.9887014), wk = 0.0030488 k( 95) = ( -0.2314656 0.7264423 0.9681310), wk = 0.0030488 k( 96) = ( -0.2377106 0.7460418 0.9475606), wk = 0.0030488 k( 97) = ( -0.2439556 0.7656414 0.9269902), wk = 0.0030488 k( 98) = ( -0.2502006 0.7852409 0.9064198), wk = 0.0030488 k( 99) = ( -0.2564456 0.8048405 0.8858494), wk = 0.0030488 k( 100) = ( -0.2626906 0.8244400 0.8652789), wk = 0.0030488 k( 101) = ( -0.2626906 0.8244400 0.8652789), wk = 0.0030488 k( 102) = ( -0.2564360 0.8048105 0.8446770), wk = 0.0030488 k( 103) = ( -0.2501815 0.7851810 0.8240752), wk = 0.0030488 k( 104) = ( -0.2439270 0.7655514 0.8034733), wk = 0.0030488 k( 105) = ( -0.2376724 0.7459219 0.7828714), wk = 0.0030488 k( 106) = ( -0.2314179 0.7262924 0.7622696), wk = 0.0030488 k( 107) = ( -0.2251633 0.7066629 0.7416677), wk = 0.0030488 k( 108) = ( -0.2189088 0.6870333 0.7210658), wk = 0.0030488 k( 109) = ( -0.2126543 0.6674038 0.7004639), wk = 0.0030488 k( 110) = ( -0.2063997 0.6477743 0.6798620), wk = 0.0030488 k( 111) = ( -0.2001452 0.6281448 0.6592601), wk = 0.0030488 k( 112) = ( -0.1938906 0.6085152 0.6386583), wk = 0.0030488 k( 113) = ( -0.1876361 0.5888857 0.6180564), wk = 0.0030488 k( 114) = ( -0.1813816 0.5692562 0.5974545), wk = 0.0030488 k( 115) = ( -0.1751270 0.5496267 0.5768526), wk = 0.0030488 k( 116) = ( -0.1688725 0.5299971 0.5562507), wk = 0.0030488 k( 117) = ( -0.1626180 0.5103676 0.5356489), wk = 0.0030488 k( 118) = ( -0.1563634 0.4907381 0.5150470), wk = 0.0030488 k( 119) = ( -0.1501089 0.4711086 0.4944451), wk = 0.0030488 k( 120) = ( -0.1438544 0.4514791 0.4738432), wk = 0.0030488 k( 121) = ( -0.1375998 0.4318495 0.4532414), wk = 0.0030488 k( 122) = ( -0.1313453 0.4122200 0.4326395), wk = 0.0030488 k( 123) = ( -0.1250907 0.3925905 0.4120376), wk = 0.0030488 k( 124) = ( -0.1188362 0.3729610 0.3914357), wk = 0.0030488 k( 125) = ( -0.1125817 0.3533314 0.3708338), wk = 0.0030488 k( 126) = ( -0.1063271 0.3337019 0.3502319), wk = 0.0030488 k( 127) = ( -0.1000726 0.3140724 0.3296301), wk = 0.0030488 k( 128) = ( -0.0938181 0.2944429 0.3090282), wk = 0.0030488 k( 129) = ( -0.0875635 0.2748133 0.2884263), wk = 0.0030488 k( 130) = ( -0.0813090 0.2551838 0.2678244), wk = 0.0030488 k( 131) = ( -0.0750544 0.2355543 0.2472226), wk = 0.0030488 k( 132) = ( -0.0687999 0.2159248 0.2266207), wk = 0.0030488 k( 133) = ( -0.0625454 0.1962952 0.2060188), wk = 0.0030488 k( 134) = ( -0.0562908 0.1766657 0.1854169), wk = 0.0030488 k( 135) = ( -0.0500363 0.1570362 0.1648150), wk = 0.0030488 k( 136) = ( -0.0437818 0.1374067 0.1442132), wk = 0.0030488 k( 137) = ( -0.0375272 0.1177771 0.1236113), wk = 0.0030488 k( 138) = ( -0.0312727 0.0981476 0.1030094), wk = 0.0030488 k( 139) = ( -0.0250181 0.0785181 0.0824075), wk = 0.0030488 k( 140) = ( -0.0187636 0.0588886 0.0618056), wk = 0.0030488 k( 141) = ( -0.0125091 0.0392590 0.0412037), wk = 0.0030488 k( 142) = ( -0.0062545 0.0196295 0.0206019), wk = 0.0030488 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 145) = ( 0.0277778 0.0088508 -0.0000000), wk = 0.0030488 k( 146) = ( 0.0555556 0.0177016 -0.0000000), wk = 0.0030488 k( 147) = ( 0.0833333 0.0265524 -0.0000000), wk = 0.0030488 k( 148) = ( 0.1111111 0.0354032 -0.0000000), wk = 0.0030488 k( 149) = ( 0.1388889 0.0442540 -0.0000000), wk = 0.0030488 k( 150) = ( 0.1666667 0.0531048 -0.0000000), wk = 0.0030488 k( 151) = ( 0.1944444 0.0619557 -0.0000000), wk = 0.0030488 k( 152) = ( 0.2222222 0.0708065 -0.0000000), wk = 0.0030488 k( 153) = ( 0.2500000 0.0796573 -0.0000000), wk = 0.0030488 k( 154) = ( 0.2777778 0.0885081 -0.0000000), wk = 0.0030488 k( 155) = ( 0.3055556 0.0973589 -0.0000000), wk = 0.0030488 k( 156) = ( 0.3333333 0.1062097 -0.0000000), wk = 0.0030488 k( 157) = ( 0.3611111 0.1150605 -0.0000000), wk = 0.0030488 k( 158) = ( 0.3888889 0.1239113 -0.0000000), wk = 0.0030488 k( 159) = ( 0.4166667 0.1327621 -0.0000000), wk = 0.0030488 k( 160) = ( 0.4444444 0.1416129 -0.0000000), wk = 0.0030488 k( 161) = ( 0.4722222 0.1504637 -0.0000000), wk = 0.0030488 k( 162) = ( 0.5000000 0.1593145 -0.0000000), wk = 0.0030488 k( 163) = ( 0.5000000 0.1593145 -0.0000000), wk = 0.0030488 k( 164) = ( 0.4937550 0.1789141 0.0205704), wk = 0.0030488 k( 165) = ( 0.4875100 0.1985136 0.0411408), wk = 0.0030488 k( 166) = ( 0.4812650 0.2181132 0.0617113), wk = 0.0030488 k( 167) = ( 0.4750201 0.2377127 0.0822817), wk = 0.0030488 k( 168) = ( 0.4687751 0.2573123 0.1028521), wk = 0.0030488 k( 169) = ( 0.4625301 0.2769118 0.1234225), wk = 0.0030488 k( 170) = ( 0.4562851 0.2965114 0.1439929), wk = 0.0030488 k( 171) = ( 0.4500401 0.3161109 0.1645633), wk = 0.0030488 k( 172) = ( 0.4437951 0.3357105 0.1851338), wk = 0.0030488 k( 173) = ( 0.4375502 0.3553100 0.2057042), wk = 0.0030488 k( 174) = ( 0.4313052 0.3749096 0.2262746), wk = 0.0030488 k( 175) = ( 0.4250602 0.3945091 0.2468450), wk = 0.0030488 k( 176) = ( 0.4188152 0.4141086 0.2674154), wk = 0.0030488 k( 177) = ( 0.4125702 0.4337082 0.2879858), wk = 0.0030488 k( 178) = ( 0.4063252 0.4533077 0.3085562), wk = 0.0030488 k( 179) = ( 0.4000802 0.4729073 0.3291266), wk = 0.0030488 k( 180) = ( 0.3938353 0.4925068 0.3496971), wk = 0.0030488 k( 181) = ( 0.3875903 0.5121063 0.3702675), wk = 0.0030488 k( 182) = ( 0.3813453 0.5317059 0.3908379), wk = 0.0030488 k( 183) = ( 0.3751003 0.5513054 0.4114083), wk = 0.0030488 k( 184) = ( 0.3688553 0.5709050 0.4319787), wk = 0.0030488 k( 185) = ( 0.3626103 0.5905045 0.4525491), wk = 0.0030488 k( 186) = ( 0.3563653 0.6101041 0.4731196), wk = 0.0030488 k( 187) = ( 0.3501204 0.6297036 0.4936900), wk = 0.0030488 k( 188) = ( 0.3438754 0.6493032 0.5142604), wk = 0.0030488 k( 189) = ( 0.3376304 0.6689027 0.5348308), wk = 0.0030488 k( 190) = ( 0.3313854 0.6885023 0.5554012), wk = 0.0030488 k( 191) = ( 0.3251404 0.7081018 0.5759717), wk = 0.0030488 k( 192) = ( 0.3188954 0.7277014 0.5965421), wk = 0.0030488 k( 193) = ( 0.3126504 0.7473009 0.6171125), wk = 0.0030488 k( 194) = ( 0.3064055 0.7669004 0.6376829), wk = 0.0030488 k( 195) = ( 0.3001605 0.7865000 0.6582533), wk = 0.0030488 k( 196) = ( 0.2939155 0.8060995 0.6788237), wk = 0.0030488 k( 197) = ( 0.2876705 0.8256991 0.6993942), wk = 0.0030488 k( 198) = ( 0.2814255 0.8452986 0.7199646), wk = 0.0030488 k( 199) = ( 0.2751805 0.8648982 0.7405350), wk = 0.0030488 k( 200) = ( 0.2689356 0.8844977 0.7611054), wk = 0.0030488 k( 201) = ( 0.2626906 0.9040973 0.7816758), wk = 0.0030488 k( 202) = ( 0.2626906 0.9040973 0.7816758), wk = 0.0030488 k( 203) = ( 0.2364215 0.9001144 0.7858560), wk = 0.0030488 k( 204) = ( 0.2101524 0.8961315 0.7900361), wk = 0.0030488 k( 205) = ( 0.1838834 0.8921487 0.7942163), wk = 0.0030488 k( 206) = ( 0.1576143 0.8881658 0.7983964), wk = 0.0030488 k( 207) = ( 0.1313453 0.8841830 0.8025766), wk = 0.0030488 k( 208) = ( 0.1050762 0.8802001 0.8067568), wk = 0.0030488 k( 209) = ( 0.0788072 0.8762172 0.8109369), wk = 0.0030488 k( 210) = ( 0.0525381 0.8722344 0.8151171), wk = 0.0030488 k( 211) = ( 0.0262691 0.8682515 0.8192972), wk = 0.0030488 k( 212) = ( 0.0000000 0.8642686 0.8234774), wk = 0.0030488 k( 213) = ( 0.0000000 0.8642686 0.8234774), wk = 0.0030488 k( 214) = ( 0.0062500 0.8446534 0.8440643), wk = 0.0030488 k( 215) = ( 0.0125000 0.8250381 0.8646512), wk = 0.0030488 k( 216) = ( 0.0187500 0.8054228 0.8852382), wk = 0.0030488 k( 217) = ( 0.0250000 0.7858075 0.9058251), wk = 0.0030488 k( 218) = ( 0.0312500 0.7661922 0.9264121), wk = 0.0030488 k( 219) = ( 0.0375000 0.7465769 0.9469990), wk = 0.0030488 k( 220) = ( 0.0437500 0.7269616 0.9675859), wk = 0.0030488 k( 221) = ( 0.0500000 0.7073464 0.9881729), wk = 0.0030488 k( 222) = ( 0.0562500 0.6877311 1.0087598), wk = 0.0030488 k( 223) = ( 0.0625000 0.6681158 1.0293467), wk = 0.0030488 k( 224) = ( 0.0687500 0.6485005 1.0499337), wk = 0.0030488 k( 225) = ( 0.0750000 0.6288852 1.0705206), wk = 0.0030488 k( 226) = ( 0.0812500 0.6092699 1.0911075), wk = 0.0030488 k( 227) = ( 0.0875000 0.5896547 1.1116945), wk = 0.0030488 k( 228) = ( 0.0937500 0.5700394 1.1322814), wk = 0.0030488 k( 229) = ( 0.1000000 0.5504241 1.1528683), wk = 0.0030488 k( 230) = ( 0.1062500 0.5308088 1.1734553), wk = 0.0030488 k( 231) = ( 0.1125000 0.5111935 1.1940422), wk = 0.0030488 k( 232) = ( 0.1187500 0.4915782 1.2146291), wk = 0.0030488 k( 233) = ( 0.1250000 0.4719630 1.2352161), wk = 0.0030488 k( 234) = ( 0.1312500 0.4523477 1.2558030), wk = 0.0030488 k( 235) = ( 0.1375000 0.4327324 1.2763899), wk = 0.0030488 k( 236) = ( 0.1437500 0.4131171 1.2969769), wk = 0.0030488 k( 237) = ( 0.1500000 0.3935018 1.3175638), wk = 0.0030488 k( 238) = ( 0.1562500 0.3738865 1.3381507), wk = 0.0030488 k( 239) = ( 0.1625000 0.3542712 1.3587377), wk = 0.0030488 k( 240) = ( 0.1687500 0.3346560 1.3793246), wk = 0.0030488 k( 241) = ( 0.1750000 0.3150407 1.3999115), wk = 0.0030488 k( 242) = ( 0.1812500 0.2954254 1.4204985), wk = 0.0030488 k( 243) = ( 0.1875000 0.2758101 1.4410854), wk = 0.0030488 k( 244) = ( 0.1937500 0.2561948 1.4616723), wk = 0.0030488 k( 245) = ( 0.2000000 0.2365795 1.4822593), wk = 0.0030488 k( 246) = ( 0.2062500 0.2169643 1.5028462), wk = 0.0030488 k( 247) = ( 0.2125000 0.1973490 1.5234331), wk = 0.0030488 k( 248) = ( 0.2187500 0.1777337 1.5440201), wk = 0.0030488 k( 249) = ( 0.2250000 0.1581184 1.5646070), wk = 0.0030488 k( 250) = ( 0.2312500 0.1385031 1.5851940), wk = 0.0030488 k( 251) = ( 0.2375000 0.1188878 1.6057809), wk = 0.0030488 k( 252) = ( 0.2437500 0.0992726 1.6263678), wk = 0.0030488 k( 253) = ( 0.2500000 0.0796573 1.6469548), wk = 0.0030488 k( 254) = ( 0.2500000 0.0796573 1.6469548), wk = 0.0030488 k( 255) = ( 0.2750000 0.0876230 1.6385945), wk = 0.0030488 k( 256) = ( 0.3000000 0.0955887 1.6302341), wk = 0.0030488 k( 257) = ( 0.3250000 0.1035545 1.6218738), wk = 0.0030488 k( 258) = ( 0.3500000 0.1115202 1.6135135), wk = 0.0030488 k( 259) = ( 0.3750000 0.1194859 1.6051532), wk = 0.0030488 k( 260) = ( 0.4000000 0.1274516 1.5967929), wk = 0.0030488 k( 261) = ( 0.4250000 0.1354174 1.5884326), wk = 0.0030488 k( 262) = ( 0.4500000 0.1433831 1.5800723), wk = 0.0030488 k( 263) = ( 0.4750000 0.1513488 1.5717119), wk = 0.0030488 k( 264) = ( 0.5000000 0.1593145 1.5633516), wk = 0.0030488 k( 265) = ( 0.5000000 0.1593145 1.5633516), wk = 0.0030488 k( 266) = ( 0.5000000 0.1593145 1.5338544), wk = 0.0030488 k( 267) = ( 0.5000000 0.1593145 1.5043572), wk = 0.0030488 k( 268) = ( 0.5000000 0.1593145 1.4748600), wk = 0.0030488 k( 269) = ( 0.5000000 0.1593145 1.4453628), wk = 0.0030488 k( 270) = ( 0.5000000 0.1593145 1.4158656), wk = 0.0030488 k( 271) = ( 0.5000000 0.1593145 1.3863684), wk = 0.0030488 k( 272) = ( 0.5000000 0.1593145 1.3568712), wk = 0.0030488 k( 273) = ( 0.5000000 0.1593145 1.3273740), wk = 0.0030488 k( 274) = ( 0.5000000 0.1593145 1.2978768), wk = 0.0030488 k( 275) = ( 0.5000000 0.1593145 1.2683796), wk = 0.0030488 k( 276) = ( 0.5000000 0.1593145 1.2388824), wk = 0.0030488 k( 277) = ( 0.5000000 0.1593145 1.2093852), wk = 0.0030488 k( 278) = ( 0.5000000 0.1593145 1.1798880), wk = 0.0030488 k( 279) = ( 0.5000000 0.1593145 1.1503908), wk = 0.0030488 k( 280) = ( 0.5000000 0.1593145 1.1208936), wk = 0.0030488 k( 281) = ( 0.5000000 0.1593145 1.0913964), wk = 0.0030488 k( 282) = ( 0.5000000 0.1593145 1.0618992), wk = 0.0030488 k( 283) = ( 0.5000000 0.1593145 1.0324020), wk = 0.0030488 k( 284) = ( 0.5000000 0.1593145 1.0029048), wk = 0.0030488 k( 285) = ( 0.5000000 0.1593145 0.9734076), wk = 0.0030488 k( 286) = ( 0.5000000 0.1593145 0.9439104), wk = 0.0030488 k( 287) = ( 0.5000000 0.1593145 0.9144132), wk = 0.0030488 k( 288) = ( 0.5000000 0.1593145 0.8849160), wk = 0.0030488 k( 289) = ( 0.5000000 0.1593145 0.8554188), wk = 0.0030488 k( 290) = ( 0.5000000 0.1593145 0.8259216), wk = 0.0030488 k( 291) = ( 0.5000000 0.1593145 0.7964244), wk = 0.0030488 k( 292) = ( 0.5000000 0.1593145 0.7669272), wk = 0.0030488 k( 293) = ( 0.5000000 0.1593145 0.7374300), wk = 0.0030488 k( 294) = ( 0.5000000 0.1593145 0.7079328), wk = 0.0030488 k( 295) = ( 0.5000000 0.1593145 0.6784356), wk = 0.0030488 k( 296) = ( 0.5000000 0.1593145 0.6489384), wk = 0.0030488 k( 297) = ( 0.5000000 0.1593145 0.6194412), wk = 0.0030488 k( 298) = ( 0.5000000 0.1593145 0.5899440), wk = 0.0030488 k( 299) = ( 0.5000000 0.1593145 0.5604468), wk = 0.0030488 k( 300) = ( 0.5000000 0.1593145 0.5309496), wk = 0.0030488 k( 301) = ( 0.5000000 0.1593145 0.5014524), wk = 0.0030488 k( 302) = ( 0.5000000 0.1593145 0.4719552), wk = 0.0030488 k( 303) = ( 0.5000000 0.1593145 0.4424580), wk = 0.0030488 k( 304) = ( 0.5000000 0.1593145 0.4129608), wk = 0.0030488 k( 305) = ( 0.5000000 0.1593145 0.3834636), wk = 0.0030488 k( 306) = ( 0.5000000 0.1593145 0.3539664), wk = 0.0030488 k( 307) = ( 0.5000000 0.1593145 0.3244692), wk = 0.0030488 k( 308) = ( 0.5000000 0.1593145 0.2949720), wk = 0.0030488 k( 309) = ( 0.5000000 0.1593145 0.2654748), wk = 0.0030488 k( 310) = ( 0.5000000 0.1593145 0.2359776), wk = 0.0030488 k( 311) = ( 0.5000000 0.1593145 0.2064804), wk = 0.0030488 k( 312) = ( 0.5000000 0.1593145 0.1769832), wk = 0.0030488 k( 313) = ( 0.5000000 0.1593145 0.1474860), wk = 0.0030488 k( 314) = ( 0.5000000 0.1593145 0.1179888), wk = 0.0030488 k( 315) = ( 0.5000000 0.1593145 0.0884916), wk = 0.0030488 k( 316) = ( 0.5000000 0.1593145 0.0589944), wk = 0.0030488 k( 317) = ( 0.5000000 0.1593145 0.0294972), wk = 0.0030488 k( 318) = ( 0.5000000 0.1593145 -0.0000000), wk = 0.0030488 k( 319) = ( 0.0000000 0.0000000 1.6469548), wk = 0.0030488 k( 320) = ( 0.0277778 0.0088508 1.6469548), wk = 0.0030488 k( 321) = ( 0.0555556 0.0177016 1.6469548), wk = 0.0030488 k( 322) = ( 0.0833333 0.0265524 1.6469548), wk = 0.0030488 k( 323) = ( 0.1111111 0.0354032 1.6469548), wk = 0.0030488 k( 324) = ( 0.1388889 0.0442540 1.6469548), wk = 0.0030488 k( 325) = ( 0.1666667 0.0531048 1.6469548), wk = 0.0030488 k( 326) = ( 0.1944444 0.0619557 1.6469548), wk = 0.0030488 k( 327) = ( 0.2222222 0.0708065 1.6469548), wk = 0.0030488 k( 328) = ( 0.2500000 0.0796573 1.6469548), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0000000 0.0000000 0.0089286), wk = 0.0030488 k( 3) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0030488 k( 4) = ( 0.0000000 0.0000000 0.0267857), wk = 0.0030488 k( 5) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0030488 k( 6) = ( 0.0000000 0.0000000 0.0446429), wk = 0.0030488 k( 7) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0030488 k( 8) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0030488 k( 9) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0030488 k( 10) = ( 0.0000000 0.0000000 0.0803571), wk = 0.0030488 k( 11) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0030488 k( 12) = ( 0.0000000 0.0000000 0.0982143), wk = 0.0030488 k( 13) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0030488 k( 14) = ( 0.0000000 0.0000000 0.1160714), wk = 0.0030488 k( 15) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030488 k( 16) = ( 0.0000000 0.0000000 0.1339286), wk = 0.0030488 k( 17) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0030488 k( 18) = ( 0.0000000 0.0000000 0.1517857), wk = 0.0030488 k( 19) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0030488 k( 20) = ( 0.0000000 0.0000000 0.1696429), wk = 0.0030488 k( 21) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0030488 k( 22) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0030488 k( 23) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0030488 k( 24) = ( 0.0000000 0.0000000 0.2053571), wk = 0.0030488 k( 25) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0030488 k( 26) = ( 0.0000000 0.0000000 0.2232143), wk = 0.0030488 k( 27) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0030488 k( 28) = ( 0.0000000 0.0000000 0.2410714), wk = 0.0030488 k( 29) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030488 k( 30) = ( 0.0000000 0.0000000 0.2589286), wk = 0.0030488 k( 31) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0030488 k( 32) = ( 0.0000000 0.0000000 0.2767857), wk = 0.0030488 k( 33) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0030488 k( 34) = ( 0.0000000 0.0000000 0.2946429), wk = 0.0030488 k( 35) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0030488 k( 36) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0030488 k( 37) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0030488 k( 38) = ( 0.0000000 0.0000000 0.3303571), wk = 0.0030488 k( 39) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0030488 k( 40) = ( 0.0000000 0.0000000 0.3482143), wk = 0.0030488 k( 41) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0030488 k( 42) = ( 0.0000000 0.0000000 0.3660714), wk = 0.0030488 k( 43) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030488 k( 44) = ( 0.0000000 0.0000000 0.3839286), wk = 0.0030488 k( 45) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0030488 k( 46) = ( 0.0000000 0.0000000 0.4017857), wk = 0.0030488 k( 47) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0030488 k( 48) = ( 0.0000000 0.0000000 0.4196429), wk = 0.0030488 k( 49) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0030488 k( 50) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0030488 k( 51) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0030488 k( 52) = ( 0.0000000 0.0000000 0.4553571), wk = 0.0030488 k( 53) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0030488 k( 54) = ( 0.0000000 0.0000000 0.4732143), wk = 0.0030488 k( 55) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0030488 k( 56) = ( 0.0000000 0.0000000 0.4910714), wk = 0.0030488 k( 57) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 59) = ( -0.0084604 0.0084604 0.5000000), wk = 0.0030488 k( 60) = ( -0.0169207 0.0169208 0.5000000), wk = 0.0030488 k( 61) = ( -0.0253811 0.0253811 0.5000000), wk = 0.0030488 k( 62) = ( -0.0253811 0.0253811 0.5000000), wk = 0.0030488 k( 63) = ( -0.0316261 0.0316261 0.4937550), wk = 0.0030488 k( 64) = ( -0.0378711 0.0378711 0.4875100), wk = 0.0030488 k( 65) = ( -0.0441161 0.0441161 0.4812650), wk = 0.0030488 k( 66) = ( -0.0503611 0.0503611 0.4750201), wk = 0.0030488 k( 67) = ( -0.0566060 0.0566061 0.4687751), wk = 0.0030488 k( 68) = ( -0.0628510 0.0628510 0.4625301), wk = 0.0030488 k( 69) = ( -0.0690960 0.0690960 0.4562851), wk = 0.0030488 k( 70) = ( -0.0753410 0.0753410 0.4500401), wk = 0.0030488 k( 71) = ( -0.0815860 0.0815860 0.4437951), wk = 0.0030488 k( 72) = ( -0.0878310 0.0878310 0.4375502), wk = 0.0030488 k( 73) = ( -0.0940760 0.0940760 0.4313052), wk = 0.0030488 k( 74) = ( -0.1003210 0.1003210 0.4250602), wk = 0.0030488 k( 75) = ( -0.1065659 0.1065659 0.4188152), wk = 0.0030488 k( 76) = ( -0.1128109 0.1128109 0.4125702), wk = 0.0030488 k( 77) = ( -0.1190559 0.1190559 0.4063252), wk = 0.0030488 k( 78) = ( -0.1253009 0.1253009 0.4000802), wk = 0.0030488 k( 79) = ( -0.1315459 0.1315459 0.3938353), wk = 0.0030488 k( 80) = ( -0.1377909 0.1377909 0.3875903), wk = 0.0030488 k( 81) = ( -0.1440358 0.1440358 0.3813453), wk = 0.0030488 k( 82) = ( -0.1502808 0.1502808 0.3751003), wk = 0.0030488 k( 83) = ( -0.1565258 0.1565258 0.3688553), wk = 0.0030488 k( 84) = ( -0.1627708 0.1627708 0.3626103), wk = 0.0030488 k( 85) = ( -0.1690158 0.1690158 0.3563653), wk = 0.0030488 k( 86) = ( -0.1752608 0.1752608 0.3501204), wk = 0.0030488 k( 87) = ( -0.1815057 0.1815057 0.3438754), wk = 0.0030488 k( 88) = ( -0.1877507 0.1877507 0.3376304), wk = 0.0030488 k( 89) = ( -0.1939957 0.1939957 0.3313854), wk = 0.0030488 k( 90) = ( -0.2002407 0.2002407 0.3251404), wk = 0.0030488 k( 91) = ( -0.2064857 0.2064857 0.3188954), wk = 0.0030488 k( 92) = ( -0.2127307 0.2127307 0.3126504), wk = 0.0030488 k( 93) = ( -0.2189757 0.2189757 0.3064055), wk = 0.0030488 k( 94) = ( -0.2252206 0.2252207 0.3001605), wk = 0.0030488 k( 95) = ( -0.2314656 0.2314656 0.2939155), wk = 0.0030488 k( 96) = ( -0.2377106 0.2377106 0.2876705), wk = 0.0030488 k( 97) = ( -0.2439556 0.2439556 0.2814255), wk = 0.0030488 k( 98) = ( -0.2502006 0.2502006 0.2751805), wk = 0.0030488 k( 99) = ( -0.2564456 0.2564456 0.2689356), wk = 0.0030488 k( 100) = ( -0.2626906 0.2626906 0.2626906), wk = 0.0030488 k( 101) = ( -0.2626906 0.2626906 0.2626906), wk = 0.0030488 k( 102) = ( -0.2564360 0.2564360 0.2564360), wk = 0.0030488 k( 103) = ( -0.2501815 0.2501815 0.2501815), wk = 0.0030488 k( 104) = ( -0.2439270 0.2439270 0.2439270), wk = 0.0030488 k( 105) = ( -0.2376724 0.2376724 0.2376724), wk = 0.0030488 k( 106) = ( -0.2314179 0.2314179 0.2314179), wk = 0.0030488 k( 107) = ( -0.2251633 0.2251633 0.2251633), wk = 0.0030488 k( 108) = ( -0.2189088 0.2189088 0.2189088), wk = 0.0030488 k( 109) = ( -0.2126543 0.2126543 0.2126543), wk = 0.0030488 k( 110) = ( -0.2063997 0.2063997 0.2063997), wk = 0.0030488 k( 111) = ( -0.2001452 0.2001452 0.2001452), wk = 0.0030488 k( 112) = ( -0.1938906 0.1938907 0.1938907), wk = 0.0030488 k( 113) = ( -0.1876361 0.1876361 0.1876361), wk = 0.0030488 k( 114) = ( -0.1813816 0.1813816 0.1813816), wk = 0.0030488 k( 115) = ( -0.1751270 0.1751270 0.1751270), wk = 0.0030488 k( 116) = ( -0.1688725 0.1688725 0.1688725), wk = 0.0030488 k( 117) = ( -0.1626180 0.1626180 0.1626180), wk = 0.0030488 k( 118) = ( -0.1563634 0.1563634 0.1563634), wk = 0.0030488 k( 119) = ( -0.1501089 0.1501089 0.1501089), wk = 0.0030488 k( 120) = ( -0.1438544 0.1438544 0.1438544), wk = 0.0030488 k( 121) = ( -0.1375998 0.1375998 0.1375998), wk = 0.0030488 k( 122) = ( -0.1313453 0.1313453 0.1313453), wk = 0.0030488 k( 123) = ( -0.1250907 0.1250907 0.1250907), wk = 0.0030488 k( 124) = ( -0.1188362 0.1188362 0.1188362), wk = 0.0030488 k( 125) = ( -0.1125817 0.1125817 0.1125817), wk = 0.0030488 k( 126) = ( -0.1063271 0.1063271 0.1063271), wk = 0.0030488 k( 127) = ( -0.1000726 0.1000726 0.1000726), wk = 0.0030488 k( 128) = ( -0.0938181 0.0938181 0.0938181), wk = 0.0030488 k( 129) = ( -0.0875635 0.0875635 0.0875635), wk = 0.0030488 k( 130) = ( -0.0813090 0.0813090 0.0813090), wk = 0.0030488 k( 131) = ( -0.0750544 0.0750545 0.0750545), wk = 0.0030488 k( 132) = ( -0.0687999 0.0687999 0.0687999), wk = 0.0030488 k( 133) = ( -0.0625454 0.0625454 0.0625454), wk = 0.0030488 k( 134) = ( -0.0562908 0.0562908 0.0562908), wk = 0.0030488 k( 135) = ( -0.0500363 0.0500363 0.0500363), wk = 0.0030488 k( 136) = ( -0.0437818 0.0437818 0.0437818), wk = 0.0030488 k( 137) = ( -0.0375272 0.0375272 0.0375272), wk = 0.0030488 k( 138) = ( -0.0312727 0.0312727 0.0312727), wk = 0.0030488 k( 139) = ( -0.0250181 0.0250181 0.0250182), wk = 0.0030488 k( 140) = ( -0.0187636 0.0187636 0.0187636), wk = 0.0030488 k( 141) = ( -0.0125091 0.0125091 0.0125091), wk = 0.0030488 k( 142) = ( -0.0062545 0.0062545 0.0062545), wk = 0.0030488 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 145) = ( 0.0277778 0.0277778 -0.0277778), wk = 0.0030488 k( 146) = ( 0.0555556 0.0555556 -0.0555556), wk = 0.0030488 k( 147) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0030488 k( 148) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0030488 k( 149) = ( 0.1388889 0.1388889 -0.1388889), wk = 0.0030488 k( 150) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0030488 k( 151) = ( 0.1944444 0.1944444 -0.1944444), wk = 0.0030488 k( 152) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0030488 k( 153) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0030488 k( 154) = ( 0.2777778 0.2777778 -0.2777778), wk = 0.0030488 k( 155) = ( 0.3055556 0.3055556 -0.3055556), wk = 0.0030488 k( 156) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0030488 k( 157) = ( 0.3611111 0.3611111 -0.3611111), wk = 0.0030488 k( 158) = ( 0.3888889 0.3888889 -0.3888889), wk = 0.0030488 k( 159) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0030488 k( 160) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0030488 k( 161) = ( 0.4722222 0.4722222 -0.4722222), wk = 0.0030488 k( 162) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030488 k( 163) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030488 k( 164) = ( 0.4937550 0.5062450 -0.4937550), wk = 0.0030488 k( 165) = ( 0.4875100 0.5124900 -0.4875100), wk = 0.0030488 k( 166) = ( 0.4812650 0.5187350 -0.4812650), wk = 0.0030488 k( 167) = ( 0.4750201 0.5249799 -0.4750201), wk = 0.0030488 k( 168) = ( 0.4687751 0.5312249 -0.4687751), wk = 0.0030488 k( 169) = ( 0.4625301 0.5374699 -0.4625301), wk = 0.0030488 k( 170) = ( 0.4562851 0.5437149 -0.4562851), wk = 0.0030488 k( 171) = ( 0.4500401 0.5499599 -0.4500401), wk = 0.0030488 k( 172) = ( 0.4437951 0.5562049 -0.4437951), wk = 0.0030488 k( 173) = ( 0.4375502 0.5624499 -0.4375502), wk = 0.0030488 k( 174) = ( 0.4313052 0.5686948 -0.4313052), wk = 0.0030488 k( 175) = ( 0.4250602 0.5749398 -0.4250602), wk = 0.0030488 k( 176) = ( 0.4188152 0.5811848 -0.4188152), wk = 0.0030488 k( 177) = ( 0.4125702 0.5874298 -0.4125702), wk = 0.0030488 k( 178) = ( 0.4063252 0.5936748 -0.4063252), wk = 0.0030488 k( 179) = ( 0.4000802 0.5999198 -0.4000802), wk = 0.0030488 k( 180) = ( 0.3938353 0.6061648 -0.3938353), wk = 0.0030488 k( 181) = ( 0.3875903 0.6124097 -0.3875903), wk = 0.0030488 k( 182) = ( 0.3813453 0.6186547 -0.3813453), wk = 0.0030488 k( 183) = ( 0.3751003 0.6248997 -0.3751003), wk = 0.0030488 k( 184) = ( 0.3688553 0.6311447 -0.3688553), wk = 0.0030488 k( 185) = ( 0.3626103 0.6373897 -0.3626103), wk = 0.0030488 k( 186) = ( 0.3563653 0.6436347 -0.3563653), wk = 0.0030488 k( 187) = ( 0.3501204 0.6498797 -0.3501204), wk = 0.0030488 k( 188) = ( 0.3438754 0.6561246 -0.3438754), wk = 0.0030488 k( 189) = ( 0.3376304 0.6623696 -0.3376304), wk = 0.0030488 k( 190) = ( 0.3313854 0.6686146 -0.3313854), wk = 0.0030488 k( 191) = ( 0.3251404 0.6748596 -0.3251404), wk = 0.0030488 k( 192) = ( 0.3188954 0.6811046 -0.3188954), wk = 0.0030488 k( 193) = ( 0.3126504 0.6873496 -0.3126504), wk = 0.0030488 k( 194) = ( 0.3064055 0.6935945 -0.3064055), wk = 0.0030488 k( 195) = ( 0.3001605 0.6998395 -0.3001605), wk = 0.0030488 k( 196) = ( 0.2939155 0.7060845 -0.2939155), wk = 0.0030488 k( 197) = ( 0.2876705 0.7123295 -0.2876705), wk = 0.0030488 k( 198) = ( 0.2814255 0.7185745 -0.2814255), wk = 0.0030488 k( 199) = ( 0.2751805 0.7248195 -0.2751805), wk = 0.0030488 k( 200) = ( 0.2689356 0.7310644 -0.2689356), wk = 0.0030488 k( 201) = ( 0.2626906 0.7373094 -0.2626906), wk = 0.0030488 k( 202) = ( 0.2626906 0.7373094 -0.2626906), wk = 0.0030488 k( 203) = ( 0.2364215 0.7135785 -0.2364215), wk = 0.0030488 k( 204) = ( 0.2101524 0.6898476 -0.2101525), wk = 0.0030488 k( 205) = ( 0.1838834 0.6661166 -0.1838834), wk = 0.0030488 k( 206) = ( 0.1576143 0.6423857 -0.1576143), wk = 0.0030488 k( 207) = ( 0.1313453 0.6186547 -0.1313453), wk = 0.0030488 k( 208) = ( 0.1050762 0.5949238 -0.1050762), wk = 0.0030488 k( 209) = ( 0.0788072 0.5711928 -0.0788072), wk = 0.0030488 k( 210) = ( 0.0525381 0.5474619 -0.0525381), wk = 0.0030488 k( 211) = ( 0.0262691 0.5237309 -0.0262691), wk = 0.0030488 k( 212) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030488 k( 213) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030488 k( 214) = ( 0.0062500 0.4937500 0.0062500), wk = 0.0030488 k( 215) = ( 0.0125000 0.4875000 0.0125000), wk = 0.0030488 k( 216) = ( 0.0187500 0.4812500 0.0187500), wk = 0.0030488 k( 217) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0030488 k( 218) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0030488 k( 219) = ( 0.0375000 0.4625000 0.0375000), wk = 0.0030488 k( 220) = ( 0.0437500 0.4562500 0.0437500), wk = 0.0030488 k( 221) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0030488 k( 222) = ( 0.0562500 0.4437500 0.0562500), wk = 0.0030488 k( 223) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0030488 k( 224) = ( 0.0687500 0.4312500 0.0687500), wk = 0.0030488 k( 225) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0030488 k( 226) = ( 0.0812500 0.4187500 0.0812500), wk = 0.0030488 k( 227) = ( 0.0875000 0.4125000 0.0875000), wk = 0.0030488 k( 228) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0030488 k( 229) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0030488 k( 230) = ( 0.1062500 0.3937500 0.1062500), wk = 0.0030488 k( 231) = ( 0.1125000 0.3875000 0.1125000), wk = 0.0030488 k( 232) = ( 0.1187500 0.3812500 0.1187500), wk = 0.0030488 k( 233) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030488 k( 234) = ( 0.1312500 0.3687500 0.1312500), wk = 0.0030488 k( 235) = ( 0.1375000 0.3625000 0.1375000), wk = 0.0030488 k( 236) = ( 0.1437500 0.3562500 0.1437500), wk = 0.0030488 k( 237) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0030488 k( 238) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0030488 k( 239) = ( 0.1625000 0.3375000 0.1625000), wk = 0.0030488 k( 240) = ( 0.1687500 0.3312500 0.1687500), wk = 0.0030488 k( 241) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0030488 k( 242) = ( 0.1812500 0.3187500 0.1812500), wk = 0.0030488 k( 243) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0030488 k( 244) = ( 0.1937500 0.3062500 0.1937500), wk = 0.0030488 k( 245) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0030488 k( 246) = ( 0.2062500 0.2937500 0.2062500), wk = 0.0030488 k( 247) = ( 0.2125000 0.2875000 0.2125000), wk = 0.0030488 k( 248) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0030488 k( 249) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0030488 k( 250) = ( 0.2312500 0.2687500 0.2312500), wk = 0.0030488 k( 251) = ( 0.2375000 0.2625000 0.2375000), wk = 0.0030488 k( 252) = ( 0.2437500 0.2562500 0.2437500), wk = 0.0030488 k( 253) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030488 k( 254) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030488 k( 255) = ( 0.2750000 0.2750000 0.2224619), wk = 0.0030488 k( 256) = ( 0.3000000 0.3000000 0.1949238), wk = 0.0030488 k( 257) = ( 0.3250000 0.3250000 0.1673857), wk = 0.0030488 k( 258) = ( 0.3500000 0.3500000 0.1398476), wk = 0.0030488 k( 259) = ( 0.3750000 0.3750000 0.1123094), wk = 0.0030488 k( 260) = ( 0.4000000 0.4000000 0.0847713), wk = 0.0030488 k( 261) = ( 0.4250000 0.4250000 0.0572332), wk = 0.0030488 k( 262) = ( 0.4500000 0.4500000 0.0296951), wk = 0.0030488 k( 263) = ( 0.4750000 0.4750000 0.0021570), wk = 0.0030488 k( 264) = ( 0.5000000 0.5000000 -0.0253811), wk = 0.0030488 k( 265) = ( 0.5000000 0.5000000 -0.0253811), wk = 0.0030488 k( 266) = ( 0.5000000 0.5000000 -0.0343362), wk = 0.0030488 k( 267) = ( 0.5000000 0.5000000 -0.0432913), wk = 0.0030488 k( 268) = ( 0.5000000 0.5000000 -0.0522463), wk = 0.0030488 k( 269) = ( 0.5000000 0.5000000 -0.0612014), wk = 0.0030488 k( 270) = ( 0.5000000 0.5000000 -0.0701565), wk = 0.0030488 k( 271) = ( 0.5000000 0.5000000 -0.0791116), wk = 0.0030488 k( 272) = ( 0.5000000 0.5000000 -0.0880666), wk = 0.0030488 k( 273) = ( 0.5000000 0.5000000 -0.0970217), wk = 0.0030488 k( 274) = ( 0.5000000 0.5000000 -0.1059768), wk = 0.0030488 k( 275) = ( 0.5000000 0.5000000 -0.1149319), wk = 0.0030488 k( 276) = ( 0.5000000 0.5000000 -0.1238869), wk = 0.0030488 k( 277) = ( 0.5000000 0.5000000 -0.1328420), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 -0.1417971), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 -0.1507522), wk = 0.0030488 k( 280) = ( 0.5000000 0.5000000 -0.1597072), wk = 0.0030488 k( 281) = ( 0.5000000 0.5000000 -0.1686623), wk = 0.0030488 k( 282) = ( 0.5000000 0.5000000 -0.1776174), wk = 0.0030488 k( 283) = ( 0.5000000 0.5000000 -0.1865724), wk = 0.0030488 k( 284) = ( 0.5000000 0.5000000 -0.1955275), wk = 0.0030488 k( 285) = ( 0.5000000 0.5000000 -0.2044826), wk = 0.0030488 k( 286) = ( 0.5000000 0.5000000 -0.2134377), wk = 0.0030488 k( 287) = ( 0.5000000 0.5000000 -0.2223927), wk = 0.0030488 k( 288) = ( 0.5000000 0.5000000 -0.2313478), wk = 0.0030488 k( 289) = ( 0.5000000 0.5000000 -0.2403029), wk = 0.0030488 k( 290) = ( 0.5000000 0.5000000 -0.2492580), wk = 0.0030488 k( 291) = ( 0.5000000 0.5000000 -0.2582130), wk = 0.0030488 k( 292) = ( 0.5000000 0.5000000 -0.2671681), wk = 0.0030488 k( 293) = ( 0.5000000 0.5000000 -0.2761232), wk = 0.0030488 k( 294) = ( 0.5000000 0.5000000 -0.2850782), wk = 0.0030488 k( 295) = ( 0.5000000 0.5000000 -0.2940333), wk = 0.0030488 k( 296) = ( 0.5000000 0.5000000 -0.3029884), wk = 0.0030488 k( 297) = ( 0.5000000 0.5000000 -0.3119435), wk = 0.0030488 k( 298) = ( 0.5000000 0.5000000 -0.3208985), wk = 0.0030488 k( 299) = ( 0.5000000 0.5000000 -0.3298536), wk = 0.0030488 k( 300) = ( 0.5000000 0.5000000 -0.3388087), wk = 0.0030488 k( 301) = ( 0.5000000 0.5000000 -0.3477638), wk = 0.0030488 k( 302) = ( 0.5000000 0.5000000 -0.3567188), wk = 0.0030488 k( 303) = ( 0.5000000 0.5000000 -0.3656739), wk = 0.0030488 k( 304) = ( 0.5000000 0.5000000 -0.3746290), wk = 0.0030488 k( 305) = ( 0.5000000 0.5000000 -0.3835841), wk = 0.0030488 k( 306) = ( 0.5000000 0.5000000 -0.3925391), wk = 0.0030488 k( 307) = ( 0.5000000 0.5000000 -0.4014942), wk = 0.0030488 k( 308) = ( 0.5000000 0.5000000 -0.4104493), wk = 0.0030488 k( 309) = ( 0.5000000 0.5000000 -0.4194043), wk = 0.0030488 k( 310) = ( 0.5000000 0.5000000 -0.4283594), wk = 0.0030488 k( 311) = ( 0.5000000 0.5000000 -0.4373145), wk = 0.0030488 k( 312) = ( 0.5000000 0.5000000 -0.4462696), wk = 0.0030488 k( 313) = ( 0.5000000 0.5000000 -0.4552246), wk = 0.0030488 k( 314) = ( 0.5000000 0.5000000 -0.4641797), wk = 0.0030488 k( 315) = ( 0.5000000 0.5000000 -0.4731348), wk = 0.0030488 k( 316) = ( 0.5000000 0.5000000 -0.4820899), wk = 0.0030488 k( 317) = ( 0.5000000 0.5000000 -0.4910449), wk = 0.0030488 k( 318) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030488 k( 319) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 320) = ( 0.0277778 0.0277778 0.4722222), wk = 0.0030488 k( 321) = ( 0.0555556 0.0555556 0.4444444), wk = 0.0030488 k( 322) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030488 k( 323) = ( 0.1111111 0.1111111 0.3888889), wk = 0.0030488 k( 324) = ( 0.1388889 0.1388889 0.3611111), wk = 0.0030488 k( 325) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030488 k( 326) = ( 0.1944444 0.1944444 0.3055556), wk = 0.0030488 k( 327) = ( 0.2222222 0.2222222 0.2777778), wk = 0.0030488 k( 328) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030488 Dense grid: 95229 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 33777 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 238, 12) NL pseudopotentials 0.03 Mb ( 119, 14) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.02 Mb ( 2646) G-vector shells 0.01 Mb ( 1238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 238, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 14, 2, 12) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./C.save/charge-density.dat negative rho (up, down): 6.870E-07 0.000E+00 Starting wfc are 8 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.2 secs Computing kpt #: 13 total cpu time spent up to now is 3.4 secs Computing kpt #: 14 total cpu time spent up to now is 3.5 secs Computing kpt #: 15 total cpu time spent up to now is 3.6 secs Computing kpt #: 16 total cpu time spent up to now is 3.8 secs Computing kpt #: 17 total cpu time spent up to now is 3.9 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.1 secs Computing kpt #: 20 total cpu time spent up to now is 4.3 secs Computing kpt #: 21 total cpu time spent up to now is 4.4 secs Computing kpt #: 22 total cpu time spent up to now is 4.5 secs Computing kpt #: 23 total cpu time spent up to now is 4.7 secs Computing kpt #: 24 total cpu time spent up to now is 4.8 secs Computing kpt #: 25 total cpu time spent up to now is 5.0 secs Computing kpt #: 26 total cpu time spent up to now is 5.1 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.4 secs Computing kpt #: 29 total cpu time spent up to now is 5.5 secs Computing kpt #: 30 total cpu time spent up to now is 5.7 secs Computing kpt #: 31 total cpu time spent up to now is 5.8 secs Computing kpt #: 32 total cpu time spent up to now is 5.9 secs Computing kpt #: 33 total cpu time spent up to now is 6.1 secs Computing kpt #: 34 total cpu time spent up to now is 6.2 secs Computing kpt #: 35 total cpu time spent up to now is 6.4 secs Computing kpt #: 36 total cpu time spent up to now is 6.5 secs Computing kpt #: 37 total cpu time spent up to now is 6.7 secs Computing kpt #: 38 total cpu time spent up to now is 6.9 secs Computing kpt #: 39 total cpu time spent up to now is 7.0 secs Computing kpt #: 40 total cpu time spent up to now is 7.2 secs Computing kpt #: 41 total cpu time spent up to now is 7.4 secs Computing kpt #: 42 total cpu time spent up to now is 7.6 secs Computing kpt #: 43 total cpu time spent up to now is 7.8 secs Computing kpt #: 44 total cpu time spent up to now is 8.0 secs Computing kpt #: 45 total cpu time spent up to now is 8.3 secs Computing kpt #: 46 total cpu time spent up to now is 8.6 secs Computing kpt #: 47 total cpu time spent up to now is 8.8 secs Computing kpt #: 48 total cpu time spent up to now is 9.1 secs Computing kpt #: 49 total cpu time spent up to now is 9.3 secs Computing kpt #: 50 total cpu time spent up to now is 9.5 secs Computing kpt #: 51 total cpu time spent up to now is 9.7 secs Computing kpt #: 52 total cpu time spent up to now is 10.0 secs Computing kpt #: 53 total cpu time spent up to now is 10.2 secs Computing kpt #: 54 total cpu time spent up to now is 10.6 secs Computing kpt #: 55 total cpu time spent up to now is 10.9 secs Computing kpt #: 56 total cpu time spent up to now is 11.1 secs Computing kpt #: 57 total cpu time spent up to now is 11.4 secs Computing kpt #: 58 total cpu time spent up to now is 11.6 secs Computing kpt #: 59 total cpu time spent up to now is 11.8 secs Computing kpt #: 60 total cpu time spent up to now is 12.0 secs Computing kpt #: 61 total cpu time spent up to now is 12.3 secs Computing kpt #: 62 total cpu time spent up to now is 12.5 secs Computing kpt #: 63 total cpu time spent up to now is 12.7 secs Computing kpt #: 64 total cpu time spent up to now is 12.9 secs Computing kpt #: 65 total cpu time spent up to now is 13.1 secs Computing kpt #: 66 total cpu time spent up to now is 13.3 secs Computing kpt #: 67 total cpu time spent up to now is 13.5 secs Computing kpt #: 68 total cpu time spent up to now is 13.7 secs Computing kpt #: 69 total cpu time spent up to now is 13.9 secs Computing kpt #: 70 total cpu time spent up to now is 14.1 secs Computing kpt #: 71 total cpu time spent up to now is 14.3 secs Computing kpt #: 72 total cpu time spent up to now is 14.5 secs Computing kpt #: 73 total cpu time spent up to now is 14.7 secs Computing kpt #: 74 total cpu time spent up to now is 14.9 secs Computing kpt #: 75 total cpu time spent up to now is 15.1 secs Computing kpt #: 76 total cpu time spent up to now is 15.3 secs Computing kpt #: 77 total cpu time spent up to now is 15.5 secs Computing kpt #: 78 total cpu time spent up to now is 15.7 secs Computing kpt #: 79 total cpu time spent up to now is 16.0 secs Computing kpt #: 80 total cpu time spent up to now is 16.2 secs Computing kpt #: 81 total cpu time spent up to now is 16.4 secs Computing kpt #: 82 total cpu time spent up to now is 16.6 secs Computing kpt #: 83 total cpu time spent up to now is 16.8 secs Computing kpt #: 84 total cpu time spent up to now is 17.0 secs Computing kpt #: 85 total cpu time spent up to now is 17.2 secs Computing kpt #: 86 total cpu time spent up to now is 17.4 secs Computing kpt #: 87 total cpu time spent up to now is 17.6 secs Computing kpt #: 88 total cpu time spent up to now is 17.8 secs Computing kpt #: 89 total cpu time spent up to now is 18.0 secs Computing kpt #: 90 total cpu time spent up to now is 18.2 secs Computing kpt #: 91 total cpu time spent up to now is 18.5 secs Computing kpt #: 92 total cpu time spent up to now is 18.7 secs Computing kpt #: 93 total cpu time spent up to now is 18.9 secs Computing kpt #: 94 total cpu time spent up to now is 19.1 secs Computing kpt #: 95 total cpu time spent up to now is 19.3 secs Computing kpt #: 96 total cpu time spent up to now is 19.6 secs Computing kpt #: 97 total cpu time spent up to now is 19.8 secs Computing kpt #: 98 total cpu time spent up to now is 20.0 secs Computing kpt #: 99 total cpu time spent up to now is 20.2 secs Computing kpt #: 100 total cpu time spent up to now is 20.4 secs Computing kpt #: 101 total cpu time spent up to now is 20.7 secs Computing kpt #: 102 total cpu time spent up to now is 20.9 secs Computing kpt #: 103 total cpu time spent up to now is 21.1 secs Computing kpt #: 104 total cpu time spent up to now is 21.2 secs Computing kpt #: 105 total cpu time spent up to now is 21.4 secs Computing kpt #: 106 total cpu time spent up to now is 21.6 secs Computing kpt #: 107 total cpu time spent up to now is 21.8 secs Computing kpt #: 108 total cpu time spent up to now is 22.0 secs Computing kpt #: 109 total cpu time spent up to now is 22.1 secs Computing kpt #: 110 total cpu time spent up to now is 22.3 secs Computing kpt #: 111 total cpu time spent up to now is 22.5 secs Computing kpt #: 112 total cpu time spent up to now is 22.6 secs Computing kpt #: 113 total cpu time spent up to now is 22.8 secs Computing kpt #: 114 total cpu time spent up to now is 22.9 secs Computing kpt #: 115 total cpu time spent up to now is 23.1 secs Computing kpt #: 116 total cpu time spent up to now is 23.4 secs Computing kpt #: 117 total cpu time spent up to now is 23.6 secs Computing kpt #: 118 total cpu time spent up to now is 23.7 secs Computing kpt #: 119 total cpu time spent up to now is 23.9 secs Computing kpt #: 120 total cpu time spent up to now is 24.0 secs Computing kpt #: 121 total cpu time spent up to now is 24.1 secs Computing kpt #: 122 total cpu time spent up to now is 24.3 secs Computing kpt #: 123 total cpu time spent up to now is 24.4 secs Computing kpt #: 124 total cpu time spent up to now is 24.5 secs Computing kpt #: 125 total cpu time spent up to now is 24.7 secs Computing kpt #: 126 total cpu time spent up to now is 24.8 secs Computing kpt #: 127 total cpu time spent up to now is 24.9 secs Computing kpt #: 128 total cpu time spent up to now is 25.1 secs Computing kpt #: 129 total cpu time spent up to now is 25.2 secs Computing kpt #: 130 total cpu time spent up to now is 25.3 secs Computing kpt #: 131 total cpu time spent up to now is 25.4 secs Computing kpt #: 132 total cpu time spent up to now is 25.6 secs Computing kpt #: 133 total cpu time spent up to now is 25.7 secs Computing kpt #: 134 total cpu time spent up to now is 25.8 secs Computing kpt #: 135 total cpu time spent up to now is 26.0 secs Computing kpt #: 136 total cpu time spent up to now is 26.1 secs Computing kpt #: 137 total cpu time spent up to now is 26.2 secs Computing kpt #: 138 total cpu time spent up to now is 26.4 secs Computing kpt #: 139 total cpu time spent up to now is 26.5 secs Computing kpt #: 140 total cpu time spent up to now is 26.6 secs Computing kpt #: 141 total cpu time spent up to now is 26.8 secs Computing kpt #: 142 total cpu time spent up to now is 26.9 secs Computing kpt #: 143 total cpu time spent up to now is 27.0 secs Computing kpt #: 144 total cpu time spent up to now is 27.1 secs Computing kpt #: 145 total cpu time spent up to now is 27.3 secs Computing kpt #: 146 total cpu time spent up to now is 27.4 secs Computing kpt #: 147 total cpu time spent up to now is 27.5 secs Computing kpt #: 148 total cpu time spent up to now is 27.7 secs Computing kpt #: 149 total cpu time spent up to now is 27.8 secs Computing kpt #: 150 total cpu time spent up to now is 27.9 secs Computing kpt #: 151 total cpu time spent up to now is 28.0 secs Computing kpt #: 152 total cpu time spent up to now is 28.2 secs Computing kpt #: 153 total cpu time spent up to now is 28.3 secs Computing kpt #: 154 total cpu time spent up to now is 28.4 secs Computing kpt #: 155 total cpu time spent up to now is 28.5 secs Computing kpt #: 156 total cpu time spent up to now is 28.7 secs Computing kpt #: 157 total cpu time spent up to now is 28.8 secs Computing kpt #: 158 total cpu time spent up to now is 28.9 secs Computing kpt #: 159 total cpu time spent up to now is 29.0 secs Computing kpt #: 160 total cpu time spent up to now is 29.2 secs Computing kpt #: 161 total cpu time spent up to now is 29.3 secs Computing kpt #: 162 total cpu time spent up to now is 29.4 secs Computing kpt #: 163 total cpu time spent up to now is 29.5 secs Computing kpt #: 164 total cpu time spent up to now is 29.6 secs Computing kpt #: 165 total cpu time spent up to now is 29.8 secs Computing kpt #: 166 total cpu time spent up to now is 29.9 secs Computing kpt #: 167 total cpu time spent up to now is 30.0 secs Computing kpt #: 168 total cpu time spent up to now is 30.1 secs Computing kpt #: 169 total cpu time spent up to now is 30.2 secs Computing kpt #: 170 total cpu time spent up to now is 30.4 secs Computing kpt #: 171 total cpu time spent up to now is 30.5 secs Computing kpt #: 172 total cpu time spent up to now is 30.6 secs Computing kpt #: 173 total cpu time spent up to now is 30.7 secs Computing kpt #: 174 total cpu time spent up to now is 30.9 secs Computing kpt #: 175 total cpu time spent up to now is 31.0 secs Computing kpt #: 176 total cpu time spent up to now is 31.1 secs Computing kpt #: 177 total cpu time spent up to now is 31.2 secs Computing kpt #: 178 total cpu time spent up to now is 31.3 secs Computing kpt #: 179 total cpu time spent up to now is 31.5 secs Computing kpt #: 180 total cpu time spent up to now is 31.6 secs Computing kpt #: 181 total cpu time spent up to now is 31.7 secs Computing kpt #: 182 total cpu time spent up to now is 31.8 secs Computing kpt #: 183 total cpu time spent up to now is 32.0 secs Computing kpt #: 184 total cpu time spent up to now is 32.1 secs Computing kpt #: 185 total cpu time spent up to now is 32.2 secs Computing kpt #: 186 total cpu time spent up to now is 32.3 secs Computing kpt #: 187 total cpu time spent up to now is 32.5 secs Computing kpt #: 188 total cpu time spent up to now is 32.6 secs Computing kpt #: 189 total cpu time spent up to now is 32.7 secs Computing kpt #: 190 total cpu time spent up to now is 32.9 secs Computing kpt #: 191 total cpu time spent up to now is 33.0 secs Computing kpt #: 192 total cpu time spent up to now is 33.1 secs Computing kpt #: 193 total cpu time spent up to now is 33.3 secs Computing kpt #: 194 total cpu time spent up to now is 33.4 secs Computing kpt #: 195 total cpu time spent up to now is 33.5 secs Computing kpt #: 196 total cpu time spent up to now is 33.7 secs Computing kpt #: 197 total cpu time spent up to now is 33.8 secs Computing kpt #: 198 total cpu time spent up to now is 34.0 secs Computing kpt #: 199 total cpu time spent up to now is 34.2 secs Computing kpt #: 200 total cpu time spent up to now is 34.4 secs Computing kpt #: 201 total cpu time spent up to now is 34.6 secs Computing kpt #: 202 total cpu time spent up to now is 34.9 secs Computing kpt #: 203 total cpu time spent up to now is 35.1 secs Computing kpt #: 204 total cpu time spent up to now is 35.3 secs Computing kpt #: 205 total cpu time spent up to now is 35.5 secs Computing kpt #: 206 total cpu time spent up to now is 35.7 secs Computing kpt #: 207 total cpu time spent up to now is 35.8 secs Computing kpt #: 208 total cpu time spent up to now is 36.0 secs Computing kpt #: 209 total cpu time spent up to now is 36.2 secs Computing kpt #: 210 total cpu time spent up to now is 36.4 secs Computing kpt #: 211 total cpu time spent up to now is 36.5 secs Computing kpt #: 212 total cpu time spent up to now is 36.7 secs Computing kpt #: 213 total cpu time spent up to now is 36.8 secs Computing kpt #: 214 total cpu time spent up to now is 37.0 secs Computing kpt #: 215 total cpu time spent up to now is 37.1 secs Computing kpt #: 216 total cpu time spent up to now is 37.3 secs Computing kpt #: 217 total cpu time spent up to now is 37.5 secs Computing kpt #: 218 total cpu time spent up to now is 37.7 secs Computing kpt #: 219 total cpu time spent up to now is 37.8 secs Computing kpt #: 220 total cpu time spent up to now is 38.0 secs Computing kpt #: 221 total cpu time spent up to now is 38.1 secs Computing kpt #: 222 total cpu time spent up to now is 38.3 secs Computing kpt #: 223 total cpu time spent up to now is 38.4 secs Computing kpt #: 224 total cpu time spent up to now is 38.6 secs Computing kpt #: 225 total cpu time spent up to now is 38.7 secs Computing kpt #: 226 total cpu time spent up to now is 38.9 secs Computing kpt #: 227 total cpu time spent up to now is 39.1 secs Computing kpt #: 228 total cpu time spent up to now is 39.2 secs Computing kpt #: 229 total cpu time spent up to now is 39.4 secs Computing kpt #: 230 total cpu time spent up to now is 39.5 secs Computing kpt #: 231 total cpu time spent up to now is 39.7 secs Computing kpt #: 232 total cpu time spent up to now is 39.9 secs Computing kpt #: 233 total cpu time spent up to now is 40.0 secs Computing kpt #: 234 total cpu time spent up to now is 40.2 secs Computing kpt #: 235 total cpu time spent up to now is 40.4 secs Computing kpt #: 236 total cpu time spent up to now is 40.6 secs Computing kpt #: 237 total cpu time spent up to now is 40.7 secs Computing kpt #: 238 total cpu time spent up to now is 40.9 secs Computing kpt #: 239 total cpu time spent up to now is 41.1 secs Computing kpt #: 240 total cpu time spent up to now is 41.3 secs Computing kpt #: 241 total cpu time spent up to now is 41.5 secs Computing kpt #: 242 total cpu time spent up to now is 41.7 secs Computing kpt #: 243 total cpu time spent up to now is 41.9 secs Computing kpt #: 244 total cpu time spent up to now is 42.1 secs Computing kpt #: 245 total cpu time spent up to now is 42.3 secs Computing kpt #: 246 total cpu time spent up to now is 42.5 secs Computing kpt #: 247 total cpu time spent up to now is 42.7 secs Computing kpt #: 248 total cpu time spent up to now is 43.0 secs Computing kpt #: 249 total cpu time spent up to now is 43.2 secs Computing kpt #: 250 total cpu time spent up to now is 43.4 secs Computing kpt #: 251 total cpu time spent up to now is 43.7 secs Computing kpt #: 252 total cpu time spent up to now is 44.1 secs Computing kpt #: 253 total cpu time spent up to now is 44.3 secs Computing kpt #: 254 total cpu time spent up to now is 44.5 secs Computing kpt #: 255 total cpu time spent up to now is 44.9 secs Computing kpt #: 256 total cpu time spent up to now is 45.2 secs Computing kpt #: 257 total cpu time spent up to now is 45.5 secs Computing kpt #: 258 total cpu time spent up to now is 45.8 secs Computing kpt #: 259 total cpu time spent up to now is 46.0 secs Computing kpt #: 260 total cpu time spent up to now is 46.2 secs Computing kpt #: 261 total cpu time spent up to now is 46.6 secs Computing kpt #: 262 total cpu time spent up to now is 46.8 secs Computing kpt #: 263 total cpu time spent up to now is 47.1 secs Computing kpt #: 264 total cpu time spent up to now is 47.3 secs Computing kpt #: 265 total cpu time spent up to now is 47.5 secs Computing kpt #: 266 total cpu time spent up to now is 47.7 secs Computing kpt #: 267 total cpu time spent up to now is 47.9 secs Computing kpt #: 268 total cpu time spent up to now is 48.1 secs Computing kpt #: 269 total cpu time spent up to now is 48.2 secs Computing kpt #: 270 total cpu time spent up to now is 48.4 secs Computing kpt #: 271 total cpu time spent up to now is 48.5 secs Computing kpt #: 272 total cpu time spent up to now is 48.7 secs Computing kpt #: 273 total cpu time spent up to now is 48.9 secs Computing kpt #: 274 total cpu time spent up to now is 49.0 secs Computing kpt #: 275 total cpu time spent up to now is 49.1 secs Computing kpt #: 276 total cpu time spent up to now is 49.3 secs Computing kpt #: 277 total cpu time spent up to now is 49.4 secs Computing kpt #: 278 total cpu time spent up to now is 49.6 secs Computing kpt #: 279 total cpu time spent up to now is 49.7 secs Computing kpt #: 280 total cpu time spent up to now is 49.8 secs Computing kpt #: 281 total cpu time spent up to now is 50.0 secs Computing kpt #: 282 total cpu time spent up to now is 50.6 secs Computing kpt #: 283 total cpu time spent up to now is 50.8 secs Computing kpt #: 284 total cpu time spent up to now is 50.9 secs Computing kpt #: 285 total cpu time spent up to now is 51.0 secs Computing kpt #: 286 total cpu time spent up to now is 51.1 secs Computing kpt #: 287 total cpu time spent up to now is 51.3 secs Computing kpt #: 288 total cpu time spent up to now is 51.4 secs Computing kpt #: 289 total cpu time spent up to now is 51.5 secs Computing kpt #: 290 total cpu time spent up to now is 51.6 secs Computing kpt #: 291 total cpu time spent up to now is 51.7 secs Computing kpt #: 292 total cpu time spent up to now is 51.9 secs Computing kpt #: 293 total cpu time spent up to now is 52.0 secs Computing kpt #: 294 total cpu time spent up to now is 52.1 secs Computing kpt #: 295 total cpu time spent up to now is 52.2 secs Computing kpt #: 296 total cpu time spent up to now is 52.4 secs Computing kpt #: 297 total cpu time spent up to now is 52.5 secs Computing kpt #: 298 total cpu time spent up to now is 52.6 secs Computing kpt #: 299 total cpu time spent up to now is 52.7 secs Computing kpt #: 300 total cpu time spent up to now is 52.9 secs Computing kpt #: 301 total cpu time spent up to now is 53.0 secs Computing kpt #: 302 total cpu time spent up to now is 53.1 secs Computing kpt #: 303 total cpu time spent up to now is 53.2 secs Computing kpt #: 304 total cpu time spent up to now is 53.3 secs Computing kpt #: 305 total cpu time spent up to now is 53.5 secs Computing kpt #: 306 total cpu time spent up to now is 53.6 secs Computing kpt #: 307 total cpu time spent up to now is 53.7 secs Computing kpt #: 308 total cpu time spent up to now is 53.8 secs Computing kpt #: 309 total cpu time spent up to now is 53.9 secs Computing kpt #: 310 total cpu time spent up to now is 54.1 secs Computing kpt #: 311 total cpu time spent up to now is 54.2 secs Computing kpt #: 312 total cpu time spent up to now is 54.3 secs Computing kpt #: 313 total cpu time spent up to now is 54.4 secs Computing kpt #: 314 total cpu time spent up to now is 54.5 secs Computing kpt #: 315 total cpu time spent up to now is 54.7 secs Computing kpt #: 316 total cpu time spent up to now is 54.8 secs Computing kpt #: 317 total cpu time spent up to now is 54.9 secs Computing kpt #: 318 total cpu time spent up to now is 55.0 secs Computing kpt #: 319 total cpu time spent up to now is 55.3 secs Computing kpt #: 320 total cpu time spent up to now is 55.5 secs Computing kpt #: 321 total cpu time spent up to now is 55.7 secs Computing kpt #: 322 total cpu time spent up to now is 56.0 secs Computing kpt #: 323 total cpu time spent up to now is 56.3 secs Computing kpt #: 324 total cpu time spent up to now is 56.5 secs Computing kpt #: 325 total cpu time spent up to now is 56.9 secs Computing kpt #: 326 total cpu time spent up to now is 57.2 secs Computing kpt #: 327 total cpu time spent up to now is 57.6 secs Computing kpt #: 328 total cpu time spent up to now is 57.8 secs ethr = 2.50E-07, avg # of iterations = 19.2 total cpu time spent up to now is 57.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4171 PWs) bands (ev): -13.3263 -13.3263 -4.9217 -4.9217 -4.2732 -4.2732 -4.2666 -4.2666 -0.1263 -0.1263 1.7030 1.7030 k = 0.0000 0.0000 0.0294 ( 4179 PWs) bands (ev): -13.3261 -13.3261 -4.9214 -4.9214 -4.2740 -4.2740 -4.2673 -4.2673 -0.1245 -0.1245 1.7040 1.7040 k = 0.0000 0.0000 0.0588 ( 4183 PWs) bands (ev): -13.3254 -13.3254 -4.9206 -4.9206 -4.2764 -4.2764 -4.2695 -4.2695 -0.1192 -0.1192 1.7071 1.7071 k = 0.0000 0.0000 0.0882 ( 4187 PWs) bands (ev): -13.3243 -13.3243 -4.9193 -4.9193 -4.2804 -4.2804 -4.2729 -4.2729 -0.1102 -0.1102 1.7122 1.7122 k = 0.0000 0.0000 0.1176 ( 4187 PWs) bands (ev): -13.3228 -13.3228 -4.9174 -4.9174 -4.2863 -4.2863 -4.2775 -4.2775 -0.0977 -0.0977 1.7194 1.7194 k = 0.0000 0.0000 0.1470 ( 4189 PWs) bands (ev): -13.3209 -13.3209 -4.9150 -4.9150 -4.2939 -4.2939 -4.2831 -4.2831 -0.0817 -0.0817 1.7287 1.7287 k = 0.0000 0.0000 0.1765 ( 4187 PWs) bands (ev): -13.3186 -13.3186 -4.9121 -4.9121 -4.3033 -4.3033 -4.2898 -4.2898 -0.0621 -0.0621 1.7400 1.7400 k = 0.0000 0.0000 0.2059 ( 4199 PWs) bands (ev): -13.3158 -13.3158 -4.9087 -4.9087 -4.3143 -4.3143 -4.2975 -4.2975 -0.0392 -0.0392 1.7534 1.7534 k = 0.0000 0.0000 0.2353 ( 4203 PWs) bands (ev): -13.3127 -13.3127 -4.9048 -4.9048 -4.3269 -4.3269 -4.3062 -4.3062 -0.0129 -0.0129 1.7689 1.7689 k = 0.0000 0.0000 0.2647 ( 4211 PWs) bands (ev): -13.3091 -13.3091 -4.9005 -4.9005 -4.3408 -4.3408 -4.3159 -4.3159 0.0167 0.0167 1.7864 1.7864 k = 0.0000 0.0000 0.2941 ( 4209 PWs) bands (ev): -13.3052 -13.3052 -4.8956 -4.8956 -4.3560 -4.3560 -4.3265 -4.3265 0.0496 0.0496 1.8061 1.8061 k = 0.0000 0.0000 0.3235 ( 4221 PWs) bands (ev): -13.3009 -13.3009 -4.8904 -4.8904 -4.3724 -4.3724 -4.3382 -4.3382 0.0857 0.0857 1.8279 1.8279 k = 0.0000 0.0000 0.3529 ( 4219 PWs) bands (ev): -13.2963 -13.2963 -4.8847 -4.8847 -4.3897 -4.3897 -4.3506 -4.3506 0.1250 0.1250 1.8518 1.8518 k = 0.0000 0.0000 0.3823 ( 4219 PWs) bands (ev): -13.2913 -13.2913 -4.8786 -4.8786 -4.4080 -4.4080 -4.3640 -4.3640 0.1673 0.1673 1.8779 1.8779 k = 0.0000 0.0000 0.4117 ( 4221 PWs) bands (ev): -13.2860 -13.2860 -4.8721 -4.8721 -4.4270 -4.4270 -4.3781 -4.3781 0.2126 0.2126 1.9062 1.9062 k = 0.0000 0.0000 0.4411 ( 4223 PWs) bands (ev): -13.2804 -13.2804 -4.8653 -4.8653 -4.4467 -4.4467 -4.3930 -4.3930 0.2609 0.2609 1.9366 1.9366 k = 0.0000 0.0000 0.4706 ( 4229 PWs) bands (ev): -13.2745 -13.2745 -4.8582 -4.8582 -4.4670 -4.4670 -4.4086 -4.4086 0.3121 0.3121 1.9692 1.9692 k = 0.0000 0.0000 0.5000 ( 4233 PWs) bands (ev): -13.2683 -13.2683 -4.8507 -4.8507 -4.4876 -4.4876 -4.4248 -4.4248 0.3661 0.3661 2.0040 2.0040 k = 0.0000 0.0000 0.5294 ( 4235 PWs) bands (ev): -13.2619 -13.2619 -4.8430 -4.8430 -4.5085 -4.5085 -4.4416 -4.4416 0.4230 0.4230 2.0411 2.0411 k = 0.0000 0.0000 0.5588 ( 4231 PWs) bands (ev): -13.2553 -13.2553 -4.8350 -4.8350 -4.5296 -4.5296 -4.4589 -4.4589 0.4825 0.4825 2.0804 2.0804 k = 0.0000 0.0000 0.5882 ( 4231 PWs) bands (ev): -13.2485 -13.2485 -4.8268 -4.8268 -4.5508 -4.5508 -4.4767 -4.4767 0.5448 0.5448 2.1220 2.1220 k = 0.0000 0.0000 0.6176 ( 4227 PWs) bands (ev): -13.2414 -13.2414 -4.8184 -4.8184 -4.5719 -4.5719 -4.4948 -4.4948 0.6096 0.6096 2.1659 2.1659 k = 0.0000 0.0000 0.6470 ( 4213 PWs) bands (ev): -13.2342 -13.2342 -4.8099 -4.8099 -4.5929 -4.5929 -4.5133 -4.5133 0.6771 0.6771 2.2121 2.2121 k = 0.0000 0.0000 0.6764 ( 4223 PWs) bands (ev): -13.2269 -13.2269 -4.8013 -4.8013 -4.6138 -4.6138 -4.5321 -4.5321 0.7471 0.7471 2.2607 2.2607 k = 0.0000 0.0000 0.7058 ( 4223 PWs) bands (ev): -13.2195 -13.2195 -4.7925 -4.7925 -4.6343 -4.6343 -4.5510 -4.5510 0.8197 0.8197 2.3117 2.3117 k = 0.0000 0.0000 0.7352 ( 4223 PWs) bands (ev): -13.2120 -13.2120 -4.7837 -4.7837 -4.6544 -4.6544 -4.5701 -4.5701 0.8946 0.8946 2.3650 2.3650 k = 0.0000 0.0000 0.7647 ( 4219 PWs) bands (ev): -13.2044 -13.2044 -4.7749 -4.7749 -4.6742 -4.6742 -4.5893 -4.5893 0.9720 0.9720 2.4208 2.4208 k = 0.0000 0.0000 0.7941 ( 4219 PWs) bands (ev): -13.1967 -13.1967 -4.7660 -4.7660 -4.6934 -4.6934 -4.6085 -4.6085 1.0518 1.0518 2.4791 2.4791 k = 0.0000 0.0000 0.8235 ( 4223 PWs) bands (ev): -13.1891 -13.1891 -4.7573 -4.7573 -4.7120 -4.7120 -4.6276 -4.6276 1.1339 1.1339 2.5398 2.5398 k = 0.0000 0.0000 0.8529 ( 4219 PWs) bands (ev): -13.1814 -13.1814 -4.7488 -4.7488 -4.7298 -4.7298 -4.6467 -4.6467 1.2183 1.2183 2.6030 2.6030 k = 0.0000 0.0000 0.8823 ( 4219 PWs) bands (ev): -13.1738 -13.1738 -4.7487 -4.7487 -4.7386 -4.7386 -4.6656 -4.6656 1.3048 1.3048 2.6687 2.6687 k = 0.0000 0.0000 0.9117 ( 4219 PWs) bands (ev): -13.1662 -13.1662 -4.7648 -4.7648 -4.7308 -4.7308 -4.6842 -4.6842 1.3934 1.3934 2.7369 2.7369 k = 0.0000 0.0000 0.9411 ( 4225 PWs) bands (ev): -13.1587 -13.1587 -4.7808 -4.7808 -4.7226 -4.7226 -4.7024 -4.7024 1.4841 1.4841 2.8077 2.8078 k = 0.0000 0.0000 0.9705 ( 4229 PWs) bands (ev): -13.1514 -13.1514 -4.7962 -4.7962 -4.7219 -4.7219 -4.7129 -4.7129 1.5768 1.5768 2.8811 2.8811 k = 0.0000 0.0000 0.9999 ( 4225 PWs) bands (ev): -13.1441 -13.1441 -4.8108 -4.8108 -4.7388 -4.7388 -4.7056 -4.7056 1.6712 1.6712 2.9571 2.9571 k = 0.0000 0.0000 1.0293 ( 4225 PWs) bands (ev): -13.1370 -13.1370 -4.8246 -4.8246 -4.7560 -4.7560 -4.6978 -4.6978 1.7673 1.7673 3.0356 3.0356 k = 0.0000 0.0000 1.0588 ( 4223 PWs) bands (ev): -13.1300 -13.1300 -4.8377 -4.8377 -4.7728 -4.7728 -4.6901 -4.6901 1.8650 1.8650 3.1167 3.1167 k = 0.0000 0.0000 1.0882 ( 4223 PWs) bands (ev): -13.1233 -13.1233 -4.8501 -4.8501 -4.7890 -4.7890 -4.6827 -4.6827 1.9638 1.9638 3.2004 3.2004 k = 0.0000 0.0000 1.1176 ( 4223 PWs) bands (ev): -13.1168 -13.1168 -4.8617 -4.8617 -4.8047 -4.8047 -4.6755 -4.6755 2.0638 2.0638 3.2867 3.2867 k = 0.0000 0.0000 1.1470 ( 4233 PWs) bands (ev): -13.1105 -13.1105 -4.8725 -4.8725 -4.8199 -4.8199 -4.6686 -4.6686 2.1643 2.1643 3.3755 3.3755 k = 0.0000 0.0000 1.1764 ( 4219 PWs) bands (ev): -13.1044 -13.1044 -4.8825 -4.8825 -4.8343 -4.8343 -4.6620 -4.6620 2.2651 2.2651 3.4668 3.4668 k = 0.0000 0.0000 1.2058 ( 4227 PWs) bands (ev): -13.0986 -13.0986 -4.8919 -4.8919 -4.8481 -4.8481 -4.6558 -4.6558 2.3656 2.3656 3.5605 3.5605 k = 0.0000 0.0000 1.2352 ( 4223 PWs) bands (ev): -13.0931 -13.0931 -4.9005 -4.9005 -4.8611 -4.8611 -4.6499 -4.6499 2.4651 2.4651 3.6566 3.6566 k = 0.0000 0.0000 1.2646 ( 4233 PWs) bands (ev): -13.0879 -13.0879 -4.9085 -4.9085 -4.8734 -4.8734 -4.6443 -4.6443 2.5627 2.5627 3.7550 3.7550 k = 0.0000 0.0000 1.2940 ( 4225 PWs) bands (ev): -13.0831 -13.0831 -4.9157 -4.9157 -4.8849 -4.8849 -4.6391 -4.6391 2.6572 2.6572 3.8555 3.8555 k = 0.0000 0.0000 1.3234 ( 4227 PWs) bands (ev): -13.0785 -13.0785 -4.9223 -4.9223 -4.8955 -4.8955 -4.6342 -4.6342 2.7474 2.7474 3.9489 3.9578 k = 0.0000 0.0000 1.3529 ( 4225 PWs) bands (ev): -13.0743 -13.0743 -4.9282 -4.9282 -4.9053 -4.9053 -4.6298 -4.6298 2.8315 2.8315 3.9687 3.9687 k = 0.0000 0.0000 1.3823 ( 4227 PWs) bands (ev): -13.0705 -13.0705 -4.9335 -4.9335 -4.9142 -4.9142 -4.6258 -4.6258 2.9080 2.9080 3.9974 3.9974 k = 0.0000 0.0000 1.4117 ( 4221 PWs) bands (ev): -13.0670 -13.0670 -4.9382 -4.9382 -4.9222 -4.9222 -4.6221 -4.6221 2.9752 2.9752 4.0369 4.0369 k = 0.0000 0.0000 1.4411 ( 4212 PWs) bands (ev): -13.0640 -13.0640 -4.9423 -4.9423 -4.9293 -4.9293 -4.6189 -4.6189 3.0320 3.0320 4.0888 4.0888 k = 0.0000 0.0000 1.4705 ( 4206 PWs) bands (ev): -13.0613 -13.0613 -4.9459 -4.9459 -4.9354 -4.9354 -4.6161 -4.6161 3.0782 3.0782 4.1533 4.1533 k = 0.0000 0.0000 1.4999 ( 4206 PWs) bands (ev): -13.0590 -13.0590 -4.9490 -4.9490 -4.9405 -4.9405 -4.6137 -4.6137 3.1141 3.1141 4.2298 4.2298 k = 0.0000 0.0000 1.5293 ( 4206 PWs) bands (ev): -13.0571 -13.0571 -4.9517 -4.9517 -4.9446 -4.9446 -4.6117 -4.6117 3.1408 3.1408 4.3167 4.3167 k = 0.0000 0.0000 1.5587 ( 4208 PWs) bands (ev): -13.0557 -13.0557 -4.9539 -4.9539 -4.9476 -4.9476 -4.6102 -4.6102 3.1598 3.1598 4.4110 4.4113 k = 0.0000 0.0000 1.5881 ( 4218 PWs) bands (ev): -13.0546 -13.0546 -4.9556 -4.9556 -4.9497 -4.9497 -4.6091 -4.6091 3.1723 3.1723 4.4116 4.4116 k = 0.0000 0.0000 1.6175 ( 4218 PWs) bands (ev): -13.0540 -13.0540 -4.9566 -4.9566 -4.9509 -4.9509 -4.6084 -4.6084 3.1793 3.1793 4.4071 4.4071 k = 0.0000 0.0000 1.6470 ( 4222 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1816 3.1816 4.4056 4.4056 k = 0.0000 0.0000 1.6470 ( 4222 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1816 3.1816 4.4056 4.4056 k =-0.0085 0.0266 1.6470 ( 4218 PWs) bands (ev): -13.0540 -13.0540 -4.9566 -4.9566 -4.9510 -4.9510 -4.6084 -4.6084 3.1813 3.1813 4.3690 4.3690 k =-0.0169 0.0531 1.6470 ( 4216 PWs) bands (ev): -13.0545 -13.0545 -4.9556 -4.9556 -4.9500 -4.9500 -4.6090 -4.6090 3.1803 3.1803 4.2804 4.2804 k =-0.0254 0.0797 1.6470 ( 4228 PWs) bands (ev): -13.0555 -13.0555 -4.9540 -4.9540 -4.9483 -4.9483 -4.6100 -4.6100 3.1785 3.1785 4.1685 4.1685 k =-0.0254 0.0797 1.6470 ( 4228 PWs) bands (ev): -13.0555 -13.0555 -4.9540 -4.9540 -4.9483 -4.9483 -4.6100 -4.6100 3.1785 3.1785 4.1685 4.1685 k =-0.0316 0.0993 1.6264 ( 4220 PWs) bands (ev): -13.0565 -13.0565 -4.9540 -4.9540 -4.9446 -4.9446 -4.6111 -4.6111 3.1754 3.1754 4.0801 4.0801 k =-0.0379 0.1189 1.6058 ( 4215 PWs) bands (ev): -13.0579 -13.0579 -4.9558 -4.9558 -4.9376 -4.9376 -4.6126 -4.6126 3.1698 3.1698 3.9903 3.9903 k =-0.0441 0.1385 1.5852 ( 4217 PWs) bands (ev): -13.0598 -13.0598 -4.9587 -4.9587 -4.9282 -4.9282 -4.6145 -4.6145 3.1619 3.1619 3.9006 3.9006 k =-0.0504 0.1581 1.5647 ( 4217 PWs) bands (ev): -13.0620 -13.0620 -4.9622 -4.9622 -4.9166 -4.9166 -4.6168 -4.6168 3.1518 3.1518 3.8117 3.8117 k =-0.0566 0.1777 1.5441 ( 4213 PWs) bands (ev): -13.0645 -13.0645 -4.9665 -4.9665 -4.9031 -4.9031 -4.6195 -4.6195 3.1396 3.1396 3.7241 3.7241 k =-0.0629 0.1973 1.5235 ( 4207 PWs) bands (ev): -13.0674 -13.0674 -4.9713 -4.9713 -4.8876 -4.8876 -4.6225 -4.6225 3.1255 3.1255 3.6383 3.6383 k =-0.0691 0.2169 1.5030 ( 4213 PWs) bands (ev): -13.0707 -13.0707 -4.9766 -4.9766 -4.8703 -4.8703 -4.6259 -4.6259 3.1097 3.1097 3.5545 3.5545 k =-0.0753 0.2365 1.4824 ( 4205 PWs) bands (ev): -13.0742 -13.0742 -4.9825 -4.9825 -4.8512 -4.8512 -4.6296 -4.6296 3.0924 3.0924 3.4727 3.4727 k =-0.0816 0.2561 1.4618 ( 4209 PWs) bands (ev): -13.0780 -13.0780 -4.9888 -4.9888 -4.8305 -4.8305 -4.6336 -4.6336 3.0736 3.0736 3.3932 3.3932 k =-0.0878 0.2757 1.4413 ( 4209 PWs) bands (ev): -13.0821 -13.0821 -4.9955 -4.9955 -4.8083 -4.8083 -4.6378 -4.6378 3.0535 3.0535 3.3161 3.3161 k =-0.0941 0.2953 1.4207 ( 4208 PWs) bands (ev): -13.0864 -13.0864 -5.0027 -5.0027 -4.7845 -4.7845 -4.6424 -4.6424 3.0324 3.0324 3.2414 3.2414 k =-0.1003 0.3149 1.4001 ( 4207 PWs) bands (ev): -13.0909 -13.0909 -5.0101 -5.0101 -4.7595 -4.7595 -4.6471 -4.6471 3.0103 3.0103 3.1691 3.1691 k =-0.1066 0.3345 1.3795 ( 4207 PWs) bands (ev): -13.0955 -13.0955 -5.0178 -5.0178 -4.7334 -4.7334 -4.6519 -4.6519 2.9874 2.9874 3.0994 3.0994 k =-0.1128 0.3541 1.3590 ( 4203 PWs) bands (ev): -13.1004 -13.1004 -5.0257 -5.0257 -4.7062 -4.7062 -4.6569 -4.6569 2.9638 2.9638 3.0323 3.0323 k =-0.1191 0.3737 1.3384 ( 4203 PWs) bands (ev): -13.1053 -13.1053 -5.0338 -5.0338 -4.6785 -4.6785 -4.6617 -4.6617 2.9397 2.9397 2.9677 2.9677 k =-0.1253 0.3933 1.3178 ( 4212 PWs) bands (ev): -13.1103 -13.1103 -5.0420 -5.0420 -4.6680 -4.6680 -4.6486 -4.6486 2.9058 2.9058 2.9152 2.9152 k =-0.1315 0.4128 1.2973 ( 4214 PWs) bands (ev): -13.1153 -13.1153 -5.0503 -5.0503 -4.6730 -4.6730 -4.6195 -4.6195 2.8465 2.8465 2.8905 2.8905 k =-0.1378 0.4324 1.2767 ( 4214 PWs) bands (ev): -13.1204 -13.1204 -5.0585 -5.0585 -4.6782 -4.6782 -4.5898 -4.5898 2.7899 2.7899 2.8656 2.8656 k =-0.1440 0.4520 1.2561 ( 4212 PWs) bands (ev): -13.1254 -13.1254 -5.0668 -5.0668 -4.6835 -4.6835 -4.5597 -4.5597 2.7360 2.7360 2.8407 2.8407 k =-0.1503 0.4716 1.2355 ( 4210 PWs) bands (ev): -13.1304 -13.1304 -5.0749 -5.0749 -4.6887 -4.6887 -4.5296 -4.5296 2.6847 2.6847 2.8159 2.8159 k =-0.1565 0.4912 1.2150 ( 4218 PWs) bands (ev): -13.1353 -13.1353 -5.0830 -5.0830 -4.6939 -4.6939 -4.4997 -4.4997 2.6362 2.6362 2.7912 2.7912 k =-0.1628 0.5108 1.1944 ( 4222 PWs) bands (ev): -13.1401 -13.1401 -5.0908 -5.0908 -4.6990 -4.6990 -4.4701 -4.4701 2.5904 2.5904 2.7668 2.7668 k =-0.1690 0.5304 1.1738 ( 4228 PWs) bands (ev): -13.1448 -13.1448 -5.0984 -5.0984 -4.7039 -4.7039 -4.4410 -4.4410 2.5474 2.5474 2.7428 2.7428 k =-0.1753 0.5500 1.1533 ( 4224 PWs) bands (ev): -13.1493 -13.1493 -5.1057 -5.1057 -4.7087 -4.7087 -4.4126 -4.4126 2.5071 2.5071 2.7192 2.7192 k =-0.1815 0.5696 1.1327 ( 4227 PWs) bands (ev): -13.1536 -13.1536 -5.1127 -5.1127 -4.7133 -4.7133 -4.3851 -4.3851 2.4695 2.4695 2.6962 2.6962 k =-0.1878 0.5892 1.1121 ( 4221 PWs) bands (ev): -13.1577 -13.1577 -5.1194 -5.1194 -4.7176 -4.7176 -4.3587 -4.3587 2.4347 2.4347 2.6738 2.6738 k =-0.1940 0.6088 1.0916 ( 4221 PWs) bands (ev): -13.1616 -13.1616 -5.1257 -5.1257 -4.7217 -4.7217 -4.3336 -4.3336 2.4027 2.4027 2.6522 2.6522 k =-0.2002 0.6284 1.0710 ( 4227 PWs) bands (ev): -13.1652 -13.1652 -5.1315 -5.1315 -4.7255 -4.7255 -4.3100 -4.3100 2.3734 2.3734 2.6316 2.6316 k =-0.2065 0.6480 1.0504 ( 4225 PWs) bands (ev): -13.1685 -13.1685 -5.1369 -5.1369 -4.7290 -4.7290 -4.2879 -4.2879 2.3469 2.3469 2.6120 2.6120 k =-0.2127 0.6676 1.0298 ( 4223 PWs) bands (ev): -13.1716 -13.1716 -5.1418 -5.1418 -4.7322 -4.7322 -4.2678 -4.2678 2.3232 2.3232 2.5938 2.5938 k =-0.2190 0.6872 1.0093 ( 4221 PWs) bands (ev): -13.1743 -13.1743 -5.1462 -5.1462 -4.7351 -4.7351 -4.2495 -4.2495 2.3022 2.3022 2.5771 2.5771 k =-0.2252 0.7068 0.9887 ( 4231 PWs) bands (ev): -13.1767 -13.1767 -5.1501 -5.1501 -4.7376 -4.7376 -4.2335 -4.2335 2.2841 2.2841 2.5621 2.5621 k =-0.2315 0.7264 0.9681 ( 4233 PWs) bands (ev): -13.1787 -13.1787 -5.1534 -5.1534 -4.7398 -4.7398 -4.2196 -4.2196 2.2687 2.2687 2.5490 2.5490 k =-0.2377 0.7460 0.9476 ( 4232 PWs) bands (ev): -13.1804 -13.1804 -5.1561 -5.1561 -4.7416 -4.7416 -4.2081 -4.2081 2.2561 2.2561 2.5381 2.5381 k =-0.2440 0.7656 0.9270 ( 4234 PWs) bands (ev): -13.1817 -13.1817 -5.1582 -5.1582 -4.7430 -4.7430 -4.1991 -4.1991 2.2464 2.2464 2.5294 2.5294 k =-0.2502 0.7852 0.9064 ( 4238 PWs) bands (ev): -13.1827 -13.1827 -5.1598 -5.1598 -4.7440 -4.7440 -4.1926 -4.1926 2.2394 2.2394 2.5231 2.5231 k =-0.2564 0.8048 0.8858 ( 4240 PWs) bands (ev): -13.1833 -13.1833 -5.1607 -5.1607 -4.7446 -4.7446 -4.1887 -4.1887 2.2352 2.2352 2.5193 2.5193 k =-0.2627 0.8244 0.8653 ( 4232 PWs) bands (ev): -13.1834 -13.1834 -5.1610 -5.1610 -4.7448 -4.7448 -4.1873 -4.1873 2.2338 2.2338 2.5180 2.5180 k =-0.2627 0.8244 0.8653 ( 4232 PWs) bands (ev): -13.1834 -13.1834 -5.1610 -5.1610 -4.7448 -4.7448 -4.1873 -4.1873 2.2338 2.2338 2.5180 2.5180 k =-0.2564 0.8048 0.8447 ( 4238 PWs) bands (ev): -13.1827 -13.1827 -5.1647 -5.1647 -4.7439 -4.7439 -4.1869 -4.1869 2.3230 2.3230 2.4027 2.4027 k =-0.2502 0.7852 0.8241 ( 4242 PWs) bands (ev): -13.1825 -13.1825 -5.1660 -5.1660 -4.7435 -4.7435 -4.1868 -4.1868 2.2893 2.2893 2.4109 2.4109 k =-0.2439 0.7656 0.8035 ( 4242 PWs) bands (ev): -13.1827 -13.1827 -5.1649 -5.1649 -4.7437 -4.7437 -4.1869 -4.1869 2.1780 2.1780 2.4956 2.4956 k =-0.2377 0.7459 0.7829 ( 4242 PWs) bands (ev): -13.1834 -13.1834 -5.1613 -5.1613 -4.7445 -4.7445 -4.1873 -4.1873 2.0691 2.0691 2.5738 2.5738 k =-0.2314 0.7263 0.7623 ( 4226 PWs) bands (ev): -13.1845 -13.1845 -5.1553 -5.1553 -4.7459 -4.7459 -4.1879 -4.1879 1.9624 1.9624 2.6404 2.6404 k =-0.2252 0.7067 0.7417 ( 4226 PWs) bands (ev): -13.1861 -13.1861 -5.1469 -5.1469 -4.7478 -4.7478 -4.1888 -4.1888 1.8582 1.8582 2.6888 2.6888 k =-0.2189 0.6870 0.7211 ( 4230 PWs) bands (ev): -13.1881 -13.1881 -5.1361 -5.1361 -4.7503 -4.7503 -4.1900 -4.1900 1.7564 1.7564 2.7132 2.7132 k =-0.2127 0.6674 0.7005 ( 4224 PWs) bands (ev): -13.1906 -13.1906 -5.1230 -5.1230 -4.7533 -4.7533 -4.1913 -4.1913 1.6569 1.6569 2.7126 2.7126 k =-0.2064 0.6478 0.6799 ( 4238 PWs) bands (ev): -13.1935 -13.1935 -5.1078 -5.1078 -4.7568 -4.7568 -4.1930 -4.1930 1.5600 1.5600 2.6919 2.6919 k =-0.2001 0.6281 0.6593 ( 4234 PWs) bands (ev): -13.1967 -13.1967 -5.0903 -5.0903 -4.7608 -4.7608 -4.1948 -4.1948 1.4655 1.4655 2.6576 2.6576 k =-0.1939 0.6085 0.6387 ( 4232 PWs) bands (ev): -13.2003 -13.2003 -5.0707 -5.0707 -4.7653 -4.7653 -4.1969 -4.1969 1.3735 1.3735 2.6152 2.6152 k =-0.1876 0.5889 0.6181 ( 4216 PWs) bands (ev): -13.2043 -13.2043 -5.0490 -5.0490 -4.7701 -4.7701 -4.1991 -4.1991 1.2840 1.2840 2.5683 2.5683 k =-0.1814 0.5693 0.5975 ( 4218 PWs) bands (ev): -13.2085 -13.2085 -5.0255 -5.0255 -4.7754 -4.7754 -4.2015 -4.2015 1.1971 1.1971 2.5192 2.5192 k =-0.1751 0.5496 0.5769 ( 4218 PWs) bands (ev): -13.2131 -13.2131 -5.0001 -5.0001 -4.7811 -4.7811 -4.2041 -4.2041 1.1126 1.1126 2.4692 2.4692 k =-0.1689 0.5300 0.5563 ( 4216 PWs) bands (ev): -13.2179 -13.2179 -4.9731 -4.9731 -4.7870 -4.7870 -4.2069 -4.2069 1.0307 1.0307 2.4193 2.4193 k =-0.1626 0.5104 0.5356 ( 4208 PWs) bands (ev): -13.2229 -13.2229 -4.9445 -4.9445 -4.7932 -4.7932 -4.2097 -4.2097 0.9514 0.9514 2.3701 2.3701 k =-0.1564 0.4907 0.5150 ( 4207 PWs) bands (ev): -13.2281 -13.2281 -4.9145 -4.9145 -4.7997 -4.7997 -4.2127 -4.2127 0.8746 0.8746 2.3218 2.3218 k =-0.1501 0.4711 0.4944 ( 4221 PWs) bands (ev): -13.2335 -13.2335 -4.8834 -4.8834 -4.8063 -4.8063 -4.2158 -4.2158 0.8005 0.8005 2.2748 2.2748 k =-0.1439 0.4515 0.4738 ( 4217 PWs) bands (ev): -13.2390 -13.2390 -4.8511 -4.8511 -4.8130 -4.8130 -4.2190 -4.2190 0.7289 0.7289 2.2293 2.2293 k =-0.1376 0.4318 0.4532 ( 4219 PWs) bands (ev): -13.2446 -13.2446 -4.8220 -4.8220 -4.8157 -4.8157 -4.2222 -4.2222 0.6599 0.6599 2.1854 2.1854 k =-0.1313 0.4122 0.4326 ( 4215 PWs) bands (ev): -13.2502 -13.2502 -4.8274 -4.8274 -4.7833 -4.7833 -4.2254 -4.2254 0.5936 0.5936 2.1433 2.1433 k =-0.1251 0.3926 0.4120 ( 4219 PWs) bands (ev): -13.2559 -13.2559 -4.8343 -4.8343 -4.7488 -4.7488 -4.2287 -4.2287 0.5299 0.5299 2.1028 2.1028 k =-0.1188 0.3730 0.3914 ( 4211 PWs) bands (ev): -13.2615 -13.2615 -4.8412 -4.8412 -4.7139 -4.7139 -4.2320 -4.2320 0.4689 0.4689 2.0642 2.0642 k =-0.1126 0.3533 0.3708 ( 4215 PWs) bands (ev): -13.2671 -13.2671 -4.8482 -4.8482 -4.6788 -4.6788 -4.2352 -4.2352 0.4106 0.4106 2.0275 2.0275 k =-0.1063 0.3337 0.3502 ( 4223 PWs) bands (ev): -13.2726 -13.2726 -4.8550 -4.8550 -4.6437 -4.6437 -4.2384 -4.2384 0.3550 0.3550 1.9927 1.9927 k =-0.1001 0.3141 0.3296 ( 4221 PWs) bands (ev): -13.2780 -13.2780 -4.8617 -4.8617 -4.6089 -4.6089 -4.2415 -4.2415 0.3022 0.3022 1.9598 1.9598 k =-0.0938 0.2944 0.3090 ( 4217 PWs) bands (ev): -13.2832 -13.2832 -4.8682 -4.8682 -4.5746 -4.5746 -4.2445 -4.2445 0.2522 0.2522 1.9288 1.9288 k =-0.0876 0.2748 0.2884 ( 4213 PWs) bands (ev): -13.2882 -13.2882 -4.8744 -4.8744 -4.5410 -4.5410 -4.2475 -4.2475 0.2051 0.2051 1.8998 1.8998 k =-0.0813 0.2552 0.2678 ( 4211 PWs) bands (ev): -13.2930 -13.2930 -4.8804 -4.8804 -4.5084 -4.5084 -4.2503 -4.2503 0.1608 0.1608 1.8728 1.8728 k =-0.0751 0.2356 0.2472 ( 4207 PWs) bands (ev): -13.2976 -13.2976 -4.8861 -4.8861 -4.4769 -4.4769 -4.2530 -4.2530 0.1195 0.1195 1.8477 1.8477 k =-0.0688 0.2159 0.2266 ( 4215 PWs) bands (ev): -13.3019 -13.3019 -4.8915 -4.8915 -4.4470 -4.4470 -4.2555 -4.2555 0.0812 0.0812 1.8246 1.8246 k =-0.0625 0.1963 0.2060 ( 4205 PWs) bands (ev): -13.3060 -13.3060 -4.8965 -4.8965 -4.4186 -4.4186 -4.2579 -4.2579 0.0459 0.0459 1.8036 1.8036 k =-0.0563 0.1767 0.1854 ( 4209 PWs) bands (ev): -13.3097 -13.3097 -4.9011 -4.9011 -4.3922 -4.3922 -4.2601 -4.2601 0.0138 0.0138 1.7845 1.7845 k =-0.0500 0.1570 0.1648 ( 4203 PWs) bands (ev): -13.3131 -13.3131 -4.9053 -4.9053 -4.3679 -4.3679 -4.2620 -4.2620 -0.0152 -0.0152 1.7674 1.7674 k =-0.0438 0.1374 0.1442 ( 4193 PWs) bands (ev): -13.3161 -13.3161 -4.9090 -4.9090 -4.3459 -4.3459 -4.2638 -4.2638 -0.0410 -0.0410 1.7523 1.7523 k =-0.0375 0.1178 0.1236 ( 4195 PWs) bands (ev): -13.3188 -13.3188 -4.9123 -4.9123 -4.3264 -4.3264 -4.2653 -4.2653 -0.0634 -0.0634 1.7392 1.7392 k =-0.0313 0.0981 0.1030 ( 4191 PWs) bands (ev): -13.3210 -13.3210 -4.9152 -4.9152 -4.3096 -4.3096 -4.2666 -4.2666 -0.0825 -0.0825 1.7282 1.7282 k =-0.0250 0.0785 0.0824 ( 4191 PWs) bands (ev): -13.3229 -13.3229 -4.9175 -4.9175 -4.2957 -4.2957 -4.2675 -4.2675 -0.0982 -0.0982 1.7191 1.7191 k =-0.0188 0.0589 0.0618 ( 4195 PWs) bands (ev): -13.3244 -13.3244 -4.9193 -4.9193 -4.2850 -4.2850 -4.2682 -4.2682 -0.1105 -0.1105 1.7120 1.7120 k =-0.0125 0.0393 0.0412 ( 4179 PWs) bands (ev): -13.3254 -13.3254 -4.9206 -4.9206 -4.2776 -4.2776 -4.2681 -4.2681 -0.1193 -0.1193 1.7070 1.7070 k =-0.0063 0.0196 0.0206 ( 4175 PWs) bands (ev): -13.3261 -13.3261 -4.9214 -4.9214 -4.2741 -4.2741 -4.2672 -4.2672 -0.1246 -0.1246 1.7040 1.7040 k = 0.0000 0.0000 0.0000 ( 4171 PWs) bands (ev): -13.3263 -13.3263 -4.9217 -4.9217 -4.2732 -4.2732 -4.2666 -4.2666 -0.1263 -0.1263 1.7030 1.7030 k = 0.0000 0.0000 0.0000 ( 4171 PWs) bands (ev): -13.3263 -13.3263 -4.9217 -4.9217 -4.2732 -4.2732 -4.2666 -4.2666 -0.1263 -0.1263 1.7030 1.7030 k = 0.0278 0.0089-0.0000 ( 4171 PWs) bands (ev): -13.3263 -13.3263 -4.9217 -4.9217 -4.2732 -4.2732 -4.2666 -4.2666 -0.1245 -0.1245 1.6829 1.6829 k = 0.0556 0.0177-0.0000 ( 4179 PWs) bands (ev): -13.3263 -13.3263 -4.9218 -4.9218 -4.2732 -4.2732 -4.2666 -4.2666 -0.1191 -0.1191 1.6312 1.6312 k = 0.0833 0.0266-0.0000 ( 4194 PWs) bands (ev): -13.3263 -13.3263 -4.9219 -4.9219 -4.2733 -4.2733 -4.2666 -4.2666 -0.1100 -0.1100 1.5618 1.5618 k = 0.1111 0.0354-0.0000 ( 4210 PWs) bands (ev): -13.3263 -13.3263 -4.9221 -4.9221 -4.2733 -4.2733 -4.2667 -4.2667 -0.0973 -0.0973 1.4841 1.4841 k = 0.1389 0.0443-0.0000 ( 4210 PWs) bands (ev): -13.3263 -13.3263 -4.9224 -4.9224 -4.2733 -4.2733 -4.2667 -4.2667 -0.0810 -0.0810 1.4028 1.4028 k = 0.1667 0.0531-0.0000 ( 4214 PWs) bands (ev): -13.3263 -13.3263 -4.9226 -4.9226 -4.2733 -4.2733 -4.2667 -4.2667 -0.0611 -0.0611 1.3201 1.3201 k = 0.1944 0.0620-0.0000 ( 4230 PWs) bands (ev): -13.3263 -13.3263 -4.9230 -4.9230 -4.2733 -4.2733 -4.2667 -4.2667 -0.0378 -0.0378 1.2374 1.2374 k = 0.2222 0.0708-0.0000 ( 4226 PWs) bands (ev): -13.3263 -13.3263 -4.9232 -4.9232 -4.2733 -4.2733 -4.2667 -4.2667 -0.0109 -0.0109 1.1554 1.1554 k = 0.2500 0.0797-0.0000 ( 4234 PWs) bands (ev): -13.3263 -13.3263 -4.9236 -4.9236 -4.2733 -4.2733 -4.2667 -4.2667 0.0194 0.0194 1.0746 1.0746 k = 0.2778 0.0885-0.0000 ( 4234 PWs) bands (ev): -13.3263 -13.3263 -4.9239 -4.9239 -4.2733 -4.2733 -4.2667 -4.2667 0.0530 0.0530 0.9954 0.9954 k = 0.3056 0.0974-0.0000 ( 4226 PWs) bands (ev): -13.3263 -13.3263 -4.9242 -4.9242 -4.2733 -4.2733 -4.2667 -4.2667 0.0900 0.0900 0.9179 0.9179 k = 0.3333 0.1062-0.0000 ( 4254 PWs) bands (ev): -13.3263 -13.3263 -4.9245 -4.9245 -4.2734 -4.2734 -4.2668 -4.2668 0.1302 0.1302 0.8425 0.8425 k = 0.3611 0.1151-0.0000 ( 4258 PWs) bands (ev): -13.3263 -13.3263 -4.9248 -4.9248 -4.2734 -4.2734 -4.2668 -4.2668 0.1736 0.1736 0.7692 0.7692 k = 0.3889 0.1239-0.0000 ( 4258 PWs) bands (ev): -13.3263 -13.3263 -4.9250 -4.9250 -4.2734 -4.2734 -4.2668 -4.2668 0.2201 0.2201 0.6981 0.6981 k = 0.4167 0.1328-0.0000 ( 4254 PWs) bands (ev): -13.3263 -13.3263 -4.9251 -4.9251 -4.2734 -4.2734 -4.2668 -4.2668 0.2695 0.2695 0.6296 0.6296 k = 0.4444 0.1416-0.0000 ( 4266 PWs) bands (ev): -13.3263 -13.3263 -4.9253 -4.9253 -4.2734 -4.2734 -4.2668 -4.2668 0.3217 0.3217 0.5637 0.5637 k = 0.4722 0.1505-0.0000 ( 4266 PWs) bands (ev): -13.3263 -13.3263 -4.9254 -4.9254 -4.2734 -4.2734 -4.2668 -4.2668 0.3758 0.3758 0.5013 0.5013 k = 0.5000 0.1593-0.0000 ( 4266 PWs) bands (ev): -13.3263 -13.3263 -4.9254 -4.9254 -4.2734 -4.2734 -4.2668 -4.2668 0.4181 0.4181 0.4563 0.4563 k = 0.5000 0.1593-0.0000 ( 4266 PWs) bands (ev): -13.3263 -13.3263 -4.9254 -4.9254 -4.2734 -4.2734 -4.2668 -4.2668 0.4181 0.4181 0.4563 0.4563 k = 0.4938 0.1789 0.0206 ( 4264 PWs) bands (ev): -13.3261 -13.3261 -4.9251 -4.9251 -4.2742 -4.2742 -4.2674 -4.2674 0.4194 0.4194 0.4583 0.4583 k = 0.4875 0.1985 0.0411 ( 4270 PWs) bands (ev): -13.3255 -13.3255 -4.9243 -4.9243 -4.2778 -4.2778 -4.2683 -4.2683 0.4233 0.4233 0.4642 0.4642 k = 0.4813 0.2181 0.0617 ( 4270 PWs) bands (ev): -13.3244 -13.3244 -4.9230 -4.9230 -4.2851 -4.2851 -4.2683 -4.2683 0.4296 0.4296 0.4741 0.4741 k = 0.4750 0.2377 0.0823 ( 4260 PWs) bands (ev): -13.3230 -13.3230 -4.9211 -4.9211 -4.2957 -4.2957 -4.2677 -4.2677 0.4386 0.4386 0.4878 0.4878 k = 0.4688 0.2573 0.1029 ( 4256 PWs) bands (ev): -13.3211 -13.3211 -4.9188 -4.9188 -4.3095 -4.3095 -4.2667 -4.2667 0.4501 0.4501 0.5054 0.5054 k = 0.4625 0.2769 0.1234 ( 4244 PWs) bands (ev): -13.3188 -13.3188 -4.9159 -4.9159 -4.3262 -4.3262 -4.2655 -4.2655 0.4641 0.4641 0.5268 0.5268 k = 0.4563 0.2965 0.1440 ( 4236 PWs) bands (ev): -13.3161 -13.3161 -4.9125 -4.9125 -4.3455 -4.3455 -4.2639 -4.2639 0.4807 0.4807 0.5518 0.5518 k = 0.4500 0.3161 0.1646 ( 4232 PWs) bands (ev): -13.3131 -13.3131 -4.9087 -4.9087 -4.3675 -4.3675 -4.2622 -4.2622 0.4998 0.4998 0.5804 0.5804 k = 0.4438 0.3357 0.1851 ( 4232 PWs) bands (ev): -13.3097 -13.3097 -4.9044 -4.9044 -4.3917 -4.3917 -4.2602 -4.2602 0.5215 0.5215 0.6125 0.6125 k = 0.4376 0.3553 0.2057 ( 4228 PWs) bands (ev): -13.3060 -13.3060 -4.8997 -4.8997 -4.4181 -4.4181 -4.2580 -4.2580 0.5458 0.5458 0.6480 0.6480 k = 0.4313 0.3749 0.2263 ( 4224 PWs) bands (ev): -13.3020 -13.3020 -4.8946 -4.8946 -4.4463 -4.4463 -4.2556 -4.2556 0.5726 0.5726 0.6868 0.6868 k = 0.4251 0.3945 0.2468 ( 4220 PWs) bands (ev): -13.2977 -13.2977 -4.8892 -4.8892 -4.4762 -4.4762 -4.2531 -4.2531 0.6019 0.6019 0.7288 0.7288 k = 0.4188 0.4141 0.2674 ( 4216 PWs) bands (ev): -13.2931 -13.2931 -4.8834 -4.8834 -4.5075 -4.5075 -4.2504 -4.2504 0.6338 0.6338 0.7738 0.7738 k = 0.4126 0.4337 0.2880 ( 4214 PWs) bands (ev): -13.2883 -13.2883 -4.8773 -4.8773 -4.5401 -4.5401 -4.2476 -4.2476 0.6682 0.6682 0.8219 0.8219 k = 0.4063 0.4533 0.3086 ( 4218 PWs) bands (ev): -13.2833 -13.2833 -4.8710 -4.8710 -4.5736 -4.5736 -4.2446 -4.2446 0.7052 0.7052 0.8728 0.8728 k = 0.4001 0.4729 0.3291 ( 4210 PWs) bands (ev): -13.2781 -13.2781 -4.8644 -4.8644 -4.6078 -4.6078 -4.2416 -4.2416 0.7448 0.7448 0.9265 0.9265 k = 0.3938 0.4925 0.3497 ( 4216 PWs) bands (ev): -13.2727 -13.2727 -4.8577 -4.8577 -4.6426 -4.6426 -4.2385 -4.2385 0.7869 0.7869 0.9830 0.9830 k = 0.3876 0.5121 0.3703 ( 4220 PWs) bands (ev): -13.2672 -13.2672 -4.8508 -4.8508 -4.6776 -4.6776 -4.2353 -4.2353 0.8315 0.8315 1.0421 1.0421 k = 0.3813 0.5317 0.3908 ( 4224 PWs) bands (ev): -13.2617 -13.2617 -4.8438 -4.8438 -4.7127 -4.7127 -4.2320 -4.2320 0.8787 0.8787 1.1038 1.1038 k = 0.3751 0.5513 0.4114 ( 4228 PWs) bands (ev): -13.2560 -13.2560 -4.8367 -4.8367 -4.7476 -4.7476 -4.2288 -4.2288 0.9284 0.9284 1.1679 1.1679 k = 0.3689 0.5709 0.4320 ( 4220 PWs) bands (ev): -13.2504 -13.2504 -4.8296 -4.8296 -4.7821 -4.7821 -4.2255 -4.2255 0.9806 0.9806 1.2345 1.2345 k = 0.3626 0.5905 0.4525 ( 4220 PWs) bands (ev): -13.2448 -13.2448 -4.8235 -4.8235 -4.8151 -4.8151 -4.2223 -4.2223 1.0354 1.0354 1.3035 1.3035 k = 0.3564 0.6101 0.4731 ( 4228 PWs) bands (ev): -13.2392 -13.2392 -4.8498 -4.8498 -4.8151 -4.8151 -4.2191 -4.2191 1.0927 1.0927 1.3749 1.3749 k = 0.3501 0.6297 0.4937 ( 4228 PWs) bands (ev): -13.2337 -13.2337 -4.8820 -4.8820 -4.8083 -4.8083 -4.2159 -4.2159 1.1525 1.1525 1.4485 1.4485 k = 0.3439 0.6493 0.5143 ( 4228 PWs) bands (ev): -13.2283 -13.2283 -4.9132 -4.9132 -4.8016 -4.8016 -4.2129 -4.2129 1.2148 1.2148 1.5244 1.5244 k = 0.3376 0.6689 0.5348 ( 4240 PWs) bands (ev): -13.2231 -13.2231 -4.9433 -4.9433 -4.7950 -4.7950 -4.2099 -4.2099 1.2796 1.2796 1.6025 1.6025 k = 0.3314 0.6885 0.5554 ( 4238 PWs) bands (ev): -13.2181 -13.2181 -4.9718 -4.9718 -4.7887 -4.7887 -4.2070 -4.2070 1.3469 1.3469 1.6828 1.6828 k = 0.3251 0.7081 0.5760 ( 4238 PWs) bands (ev): -13.2133 -13.2133 -4.9989 -4.9989 -4.7826 -4.7826 -4.2043 -4.2043 1.4166 1.4166 1.7652 1.7652 k = 0.3189 0.7277 0.5965 ( 4226 PWs) bands (ev): -13.2087 -13.2087 -5.0242 -5.0242 -4.7768 -4.7768 -4.2016 -4.2016 1.4888 1.4888 1.8497 1.8497 k = 0.3127 0.7473 0.6171 ( 4226 PWs) bands (ev): -13.2044 -13.2044 -5.0478 -5.0478 -4.7715 -4.7715 -4.1992 -4.1992 1.5634 1.5634 1.9363 1.9363 k = 0.3064 0.7669 0.6377 ( 4228 PWs) bands (ev): -13.2005 -13.2005 -5.0695 -5.0695 -4.7665 -4.7665 -4.1970 -4.1970 1.6403 1.6403 2.0249 2.0249 k = 0.3002 0.7865 0.6583 ( 4238 PWs) bands (ev): -13.1969 -13.1969 -5.0893 -5.0893 -4.7619 -4.7619 -4.1949 -4.1949 1.7194 1.7194 2.1155 2.1155 k = 0.2939 0.8061 0.6788 ( 4242 PWs) bands (ev): -13.1936 -13.1936 -5.1069 -5.1069 -4.7578 -4.7578 -4.1931 -4.1931 1.8008 1.8008 2.2080 2.2080 k = 0.2877 0.8257 0.6994 ( 4236 PWs) bands (ev): -13.1907 -13.1907 -5.1223 -5.1223 -4.7541 -4.7541 -4.1914 -4.1914 1.8842 1.8842 2.3024 2.3024 k = 0.2814 0.8453 0.7200 ( 4246 PWs) bands (ev): -13.1883 -13.1883 -5.1355 -5.1355 -4.7510 -4.7510 -4.1900 -4.1900 1.9695 1.9695 2.3986 2.3986 k = 0.2752 0.8649 0.7405 ( 4254 PWs) bands (ev): -13.1862 -13.1862 -5.1464 -5.1464 -4.7484 -4.7484 -4.1889 -4.1889 2.0565 2.0565 2.4964 2.4964 k = 0.2689 0.8845 0.7611 ( 4248 PWs) bands (ev): -13.1846 -13.1846 -5.1549 -5.1549 -4.7463 -4.7463 -4.1880 -4.1880 2.1447 2.1447 2.5933 2.5933 k = 0.2627 0.9041 0.7817 ( 4232 PWs) bands (ev): -13.1834 -13.1834 -5.1610 -5.1610 -4.7448 -4.7448 -4.1873 -4.1873 2.2338 2.2338 2.5180 2.5180 k = 0.2627 0.9041 0.7817 ( 4232 PWs) bands (ev): -13.1834 -13.1834 -5.1610 -5.1610 -4.7448 -4.7448 -4.1873 -4.1873 2.2338 2.2338 2.5180 2.5180 k = 0.2364 0.9001 0.7859 ( 4237 PWs) bands (ev): -13.1833 -13.1833 -5.1620 -5.1620 -4.7445 -4.7445 -4.1872 -4.1872 2.2498 2.2498 2.4959 2.4959 k = 0.2102 0.8961 0.7900 ( 4236 PWs) bands (ev): -13.1831 -13.1831 -5.1628 -5.1628 -4.7443 -4.7443 -4.1871 -4.1871 2.2614 2.2614 2.4768 2.4768 k = 0.1839 0.8921 0.7942 ( 4236 PWs) bands (ev): -13.1830 -13.1830 -5.1636 -5.1636 -4.7441 -4.7441 -4.1870 -4.1870 2.2691 2.2691 2.4612 2.4612 k = 0.1576 0.8882 0.7984 ( 4232 PWs) bands (ev): -13.1828 -13.1828 -5.1642 -5.1642 -4.7439 -4.7439 -4.1870 -4.1870 2.2732 2.2732 2.4489 2.4489 k = 0.1313 0.8842 0.8026 ( 4235 PWs) bands (ev): -13.1827 -13.1827 -5.1648 -5.1648 -4.7438 -4.7438 -4.1869 -4.1869 2.2746 2.2746 2.4396 2.4396 k = 0.1051 0.8802 0.8068 ( 4233 PWs) bands (ev): -13.1826 -13.1826 -5.1652 -5.1652 -4.7437 -4.7437 -4.1869 -4.1869 2.2742 2.2742 2.4330 2.4330 k = 0.0788 0.8762 0.8109 ( 4231 PWs) bands (ev): -13.1826 -13.1826 -5.1656 -5.1656 -4.7436 -4.7436 -4.1868 -4.1868 2.2729 2.2729 2.4285 2.4285 k = 0.0525 0.8722 0.8151 ( 4231 PWs) bands (ev): -13.1825 -13.1825 -5.1659 -5.1659 -4.7435 -4.7435 -4.1868 -4.1868 2.2714 2.2714 2.4256 2.4256 k = 0.0263 0.8683 0.8193 ( 4225 PWs) bands (ev): -13.1825 -13.1825 -5.1660 -5.1660 -4.7434 -4.7434 -4.1868 -4.1868 2.2703 2.2703 2.4240 2.4240 k = 0.0000 0.8643 0.8235 ( 4224 PWs) bands (ev): -13.1825 -13.1825 -5.1660 -5.1660 -4.7434 -4.7434 -4.1868 -4.1868 2.2699 2.2699 2.4235 2.4235 k = 0.0000 0.8643 0.8235 ( 4224 PWs) bands (ev): -13.1825 -13.1825 -5.1660 -5.1660 -4.7434 -4.7434 -4.1868 -4.1868 2.2699 2.2699 2.4235 2.4235 k = 0.0063 0.8447 0.8441 ( 4222 PWs) bands (ev): -13.1823 -13.1823 -5.1657 -5.1657 -4.7432 -4.7432 -4.1881 -4.1881 2.2715 2.2715 2.4245 2.4245 k = 0.0125 0.8250 0.8647 ( 4222 PWs) bands (ev): -13.1817 -13.1817 -5.1648 -5.1648 -4.7426 -4.7426 -4.1920 -4.1920 2.2762 2.2762 2.4275 2.4275 k = 0.0187 0.8054 0.8852 ( 4224 PWs) bands (ev): -13.1808 -13.1808 -5.1633 -5.1633 -4.7416 -4.7416 -4.1985 -4.1985 2.2841 2.2841 2.4325 2.4325 k = 0.0250 0.7858 0.9058 ( 4222 PWs) bands (ev): -13.1795 -13.1795 -5.1611 -5.1611 -4.7402 -4.7402 -4.2076 -4.2076 2.2951 2.2951 2.4394 2.4394 k = 0.0312 0.7662 0.9264 ( 4230 PWs) bands (ev): -13.1778 -13.1778 -5.1584 -5.1584 -4.7384 -4.7384 -4.2191 -4.2191 2.3092 2.3092 2.4484 2.4484 k = 0.0375 0.7466 0.9470 ( 4228 PWs) bands (ev): -13.1757 -13.1757 -5.1551 -5.1551 -4.7363 -4.7363 -4.2330 -4.2330 2.3265 2.3265 2.4592 2.4592 k = 0.0437 0.7270 0.9676 ( 4224 PWs) bands (ev): -13.1733 -13.1733 -5.1512 -5.1512 -4.7338 -4.7338 -4.2491 -4.2491 2.3468 2.3468 2.4720 2.4720 k = 0.0500 0.7073 0.9882 ( 4222 PWs) bands (ev): -13.1706 -13.1706 -5.1468 -5.1468 -4.7309 -4.7309 -4.2673 -4.2673 2.3702 2.3702 2.4866 2.4866 k = 0.0563 0.6877 1.0088 ( 4224 PWs) bands (ev): -13.1676 -13.1676 -5.1419 -5.1419 -4.7277 -4.7277 -4.2875 -4.2875 2.3966 2.3966 2.5030 2.5030 k = 0.0625 0.6681 1.0293 ( 4224 PWs) bands (ev): -13.1642 -13.1642 -5.1365 -5.1365 -4.7242 -4.7242 -4.3095 -4.3095 2.4260 2.4260 2.5212 2.5212 k = 0.0688 0.6485 1.0499 ( 4216 PWs) bands (ev): -13.1606 -13.1606 -5.1306 -5.1306 -4.7204 -4.7204 -4.3331 -4.3331 2.4585 2.4585 2.5410 2.5410 k = 0.0750 0.6289 1.0705 ( 4214 PWs) bands (ev): -13.1568 -13.1568 -5.1243 -5.1243 -4.7163 -4.7163 -4.3582 -4.3582 2.4939 2.4939 2.5625 2.5625 k = 0.0813 0.6093 1.0911 ( 4208 PWs) bands (ev): -13.1526 -13.1526 -5.1175 -5.1175 -4.7119 -4.7119 -4.3846 -4.3846 2.5322 2.5322 2.5854 2.5854 k = 0.0875 0.5897 1.1117 ( 4216 PWs) bands (ev): -13.1483 -13.1483 -5.1105 -5.1105 -4.7074 -4.7074 -4.4121 -4.4121 2.5735 2.5735 2.6098 2.6098 k = 0.0938 0.5700 1.1323 ( 4220 PWs) bands (ev): -13.1438 -13.1438 -5.1031 -5.1031 -4.7027 -4.7027 -4.4405 -4.4405 2.6176 2.6176 2.6355 2.6355 k = 0.1000 0.5504 1.1529 ( 4216 PWs) bands (ev): -13.1391 -13.1391 -5.0955 -5.0955 -4.6977 -4.6977 -4.4696 -4.4696 2.6623 2.6623 2.6647 2.6647 k = 0.1062 0.5308 1.1735 ( 4224 PWs) bands (ev): -13.1343 -13.1343 -5.0876 -5.0876 -4.6927 -4.6927 -4.4993 -4.4993 2.6902 2.6902 2.7146 2.7146 k = 0.1125 0.5112 1.1940 ( 4220 PWs) bands (ev): -13.1294 -13.1294 -5.0796 -5.0796 -4.6876 -4.6876 -4.5292 -4.5292 2.7190 2.7190 2.7673 2.7673 k = 0.1187 0.4916 1.2146 ( 4220 PWs) bands (ev): -13.1244 -13.1244 -5.0714 -5.0714 -4.6823 -4.6823 -4.5593 -4.5593 2.7485 2.7485 2.8229 2.8229 k = 0.1250 0.4720 1.2352 ( 4218 PWs) bands (ev): -13.1194 -13.1194 -5.0631 -5.0631 -4.6771 -4.6771 -4.5893 -4.5893 2.7786 2.7786 2.8813 2.8813 k = 0.1313 0.4523 1.2558 ( 4216 PWs) bands (ev): -13.1143 -13.1143 -5.0548 -5.0548 -4.6718 -4.6718 -4.6190 -4.6190 2.8090 2.8090 2.9425 2.9425 k = 0.1375 0.4327 1.2764 ( 4222 PWs) bands (ev): -13.1093 -13.1093 -5.0465 -5.0465 -4.6669 -4.6669 -4.6481 -4.6481 2.8395 2.8395 3.0065 3.0065 k = 0.1437 0.4131 1.2970 ( 4216 PWs) bands (ev): -13.1043 -13.1043 -5.0382 -5.0382 -4.6780 -4.6780 -4.6606 -4.6606 2.8700 2.8700 3.0732 3.0732 k = 0.1500 0.3935 1.3176 ( 4216 PWs) bands (ev): -13.0994 -13.0994 -5.0301 -5.0301 -4.7057 -4.7057 -4.6558 -4.6558 2.9002 2.9002 3.1427 3.1427 k = 0.1562 0.3739 1.3382 ( 4212 PWs) bands (ev): -13.0946 -13.0946 -5.0222 -5.0222 -4.7328 -4.7328 -4.6508 -4.6508 2.9299 2.9299 3.2150 3.2150 k = 0.1625 0.3543 1.3587 ( 4214 PWs) bands (ev): -13.0899 -13.0899 -5.0145 -5.0145 -4.7590 -4.7590 -4.6460 -4.6460 2.9587 2.9587 3.2900 3.2900 k = 0.1688 0.3347 1.3793 ( 4214 PWs) bands (ev): -13.0854 -13.0854 -5.0070 -5.0070 -4.7839 -4.7839 -4.6413 -4.6413 2.9866 2.9866 3.3676 3.3676 k = 0.1750 0.3150 1.3999 ( 4210 PWs) bands (ev): -13.0811 -13.0811 -4.9999 -4.9999 -4.8076 -4.8076 -4.6368 -4.6368 3.0133 3.0133 3.4479 3.4479 k = 0.1812 0.2954 1.4205 ( 4210 PWs) bands (ev): -13.0771 -13.0771 -4.9931 -4.9931 -4.8298 -4.8298 -4.6325 -4.6325 3.0386 3.0386 3.5309 3.5309 k = 0.1875 0.2758 1.4411 ( 4208 PWs) bands (ev): -13.0733 -13.0733 -4.9868 -4.9868 -4.8505 -4.8505 -4.6285 -4.6285 3.0623 3.0623 3.6164 3.6164 k = 0.1938 0.2562 1.4617 ( 4208 PWs) bands (ev): -13.0697 -13.0697 -4.9809 -4.9809 -4.8695 -4.8695 -4.6248 -4.6248 3.0842 3.0842 3.7045 3.7045 k = 0.2000 0.2366 1.4823 ( 4214 PWs) bands (ev): -13.0665 -13.0665 -4.9755 -4.9755 -4.8868 -4.8868 -4.6215 -4.6215 3.1042 3.1042 3.7950 3.7950 k = 0.2062 0.2170 1.5028 ( 4212 PWs) bands (ev): -13.0636 -13.0636 -4.9707 -4.9707 -4.9022 -4.9022 -4.6184 -4.6184 3.1221 3.1221 3.8878 3.8878 k = 0.2125 0.1973 1.5234 ( 4208 PWs) bands (ev): -13.0610 -13.0610 -4.9665 -4.9665 -4.9157 -4.9157 -4.6158 -4.6158 3.1378 3.1378 3.9828 3.9828 k = 0.2188 0.1777 1.5440 ( 4210 PWs) bands (ev): -13.0589 -13.0589 -4.9629 -4.9629 -4.9272 -4.9272 -4.6135 -4.6135 3.1512 3.1512 4.0795 4.0795 k = 0.2250 0.1581 1.5646 ( 4212 PWs) bands (ev): -13.0570 -13.0570 -4.9600 -4.9600 -4.9366 -4.9366 -4.6116 -4.6116 3.1623 3.1623 4.1776 4.1776 k = 0.2313 0.1385 1.5852 ( 4214 PWs) bands (ev): -13.0556 -13.0556 -4.9578 -4.9578 -4.9439 -4.9439 -4.6101 -4.6101 3.1710 3.1710 4.2757 4.2757 k = 0.2375 0.1189 1.6058 ( 4218 PWs) bands (ev): -13.0546 -13.0546 -4.9567 -4.9567 -4.9487 -4.9487 -4.6091 -4.6091 3.1773 3.1773 4.3709 4.3710 k = 0.2437 0.0993 1.6264 ( 4216 PWs) bands (ev): -13.0540 -13.0540 -4.9567 -4.9567 -4.9509 -4.9509 -4.6084 -4.6084 3.1810 3.1810 4.4543 4.4543 k = 0.2500 0.0797 1.6470 ( 4208 PWs) bands (ev): -13.0538 -13.0538 -4.9569 -4.9569 -4.9513 -4.9513 -4.6082 -4.6082 3.1823 3.1823 4.4941 4.4941 k = 0.2500 0.0797 1.6470 ( 4208 PWs) bands (ev): -13.0538 -13.0538 -4.9569 -4.9569 -4.9513 -4.9513 -4.6082 -4.6082 3.1823 3.1823 4.4940 4.4941 k = 0.2750 0.0876 1.6386 ( 4214 PWs) bands (ev): -13.0538 -13.0538 -4.9569 -4.9569 -4.9513 -4.9513 -4.6082 -4.6082 3.1822 3.1822 4.4740 4.4740 k = 0.3000 0.0956 1.6302 ( 4210 PWs) bands (ev): -13.0538 -13.0538 -4.9568 -4.9568 -4.9512 -4.9512 -4.6082 -4.6082 3.1819 3.1819 4.4476 4.4476 k = 0.3250 0.1036 1.6219 ( 4212 PWs) bands (ev): -13.0539 -13.0539 -4.9567 -4.9567 -4.9510 -4.9510 -4.6083 -4.6083 3.1815 3.1815 4.4170 4.4170 k = 0.3500 0.1115 1.6135 ( 4216 PWs) bands (ev): -13.0540 -13.0540 -4.9565 -4.9565 -4.9508 -4.9508 -4.6085 -4.6085 3.1811 3.1811 4.3838 4.3838 k = 0.3750 0.1195 1.6052 ( 4222 PWs) bands (ev): -13.0542 -13.0542 -4.9563 -4.9563 -4.9505 -4.9505 -4.6087 -4.6087 3.1807 3.1807 4.3490 4.3490 k = 0.4000 0.1275 1.5968 ( 4226 PWs) bands (ev): -13.0544 -13.0544 -4.9559 -4.9559 -4.9502 -4.9502 -4.6089 -4.6089 3.1803 3.1803 4.3132 4.3132 k = 0.4250 0.1354 1.5884 ( 4221 PWs) bands (ev): -13.0546 -13.0546 -4.9556 -4.9556 -4.9498 -4.9498 -4.6091 -4.6091 3.1799 3.1799 4.2770 4.2770 k = 0.4500 0.1434 1.5801 ( 4219 PWs) bands (ev): -13.0549 -13.0549 -4.9552 -4.9552 -4.9493 -4.9493 -4.6094 -4.6094 3.1795 3.1795 4.2405 4.2405 k = 0.4750 0.1513 1.5717 ( 4222 PWs) bands (ev): -13.0552 -13.0552 -4.9547 -4.9547 -4.9487 -4.9487 -4.6097 -4.6097 3.1791 3.1791 4.2043 4.2043 k = 0.5000 0.1593 1.5634 ( 4228 PWs) bands (ev): -13.0555 -13.0555 -4.9542 -4.9542 -4.9481 -4.9481 -4.6100 -4.6100 3.1785 3.1785 4.1685 4.1685 k = 0.5000 0.1593 1.5634 ( 4228 PWs) bands (ev): -13.0555 -13.0555 -4.9542 -4.9542 -4.9481 -4.9481 -4.6100 -4.6100 3.1785 3.1785 4.1685 4.1685 k = 0.5000 0.1593 1.5339 ( 4212 PWs) bands (ev): -13.0569 -13.0569 -4.9521 -4.9521 -4.9451 -4.9451 -4.6115 -4.6115 3.1751 3.1751 4.0402 4.0402 k = 0.5000 0.1593 1.5044 ( 4220 PWs) bands (ev): -13.0587 -13.0587 -4.9495 -4.9495 -4.9412 -4.9412 -4.6134 -4.6134 3.1698 3.1698 3.9083 3.9083 k = 0.5000 0.1593 1.4749 ( 4218 PWs) bands (ev): -13.0609 -13.0609 -4.9464 -4.9464 -4.9363 -4.9363 -4.6157 -4.6157 3.1618 3.1618 3.7758 3.7758 k = 0.5000 0.1593 1.4454 ( 4218 PWs) bands (ev): -13.0636 -13.0636 -4.9428 -4.9428 -4.9303 -4.9303 -4.6185 -4.6185 3.1501 3.1501 3.6440 3.6440 k = 0.5000 0.1593 1.4159 ( 4212 PWs) bands (ev): -13.0666 -13.0666 -4.9387 -4.9387 -4.9234 -4.9234 -4.6217 -4.6217 3.1337 3.1337 3.5138 3.5138 k = 0.5000 0.1593 1.3864 ( 4208 PWs) bands (ev): -13.0700 -13.0700 -4.9340 -4.9340 -4.9154 -4.9154 -4.6253 -4.6253 3.1116 3.1116 3.3857 3.3857 k = 0.5000 0.1593 1.3569 ( 4210 PWs) bands (ev): -13.0738 -13.0738 -4.9288 -4.9288 -4.9066 -4.9066 -4.6294 -4.6294 3.0831 3.0831 3.2597 3.2597 k = 0.5000 0.1593 1.3274 ( 4206 PWs) bands (ev): -13.0779 -13.0779 -4.9229 -4.9229 -4.8969 -4.8969 -4.6338 -4.6338 3.0474 3.0474 3.1363 3.1363 k = 0.5000 0.1593 1.2979 ( 4202 PWs) bands (ev): -13.0824 -13.0824 -4.9164 -4.9164 -4.8863 -4.8863 -4.6386 -4.6386 3.0042 3.0042 3.0154 3.0154 k = 0.5000 0.1593 1.2684 ( 4202 PWs) bands (ev): -13.0873 -13.0873 -4.9092 -4.9092 -4.8749 -4.8749 -4.6438 -4.6438 2.8971 2.8971 2.9537 2.9537 k = 0.5000 0.1593 1.2389 ( 4204 PWs) bands (ev): -13.0924 -13.0924 -4.9014 -4.9014 -4.8627 -4.8627 -4.6494 -4.6494 2.7815 2.7815 2.8963 2.8963 k = 0.5000 0.1593 1.2094 ( 4214 PWs) bands (ev): -13.0979 -13.0979 -4.8928 -4.8928 -4.8497 -4.8497 -4.6554 -4.6554 2.6687 2.6687 2.8327 2.8327 k = 0.5000 0.1593 1.1799 ( 4202 PWs) bands (ev): -13.1037 -13.1037 -4.8835 -4.8835 -4.8360 -4.8360 -4.6616 -4.6616 2.5587 2.5587 2.7639 2.7639 k = 0.5000 0.1593 1.1504 ( 4194 PWs) bands (ev): -13.1097 -13.1097 -4.8735 -4.8735 -4.8215 -4.8215 -4.6682 -4.6682 2.4514 2.4514 2.6906 2.6906 k = 0.5000 0.1593 1.1209 ( 4196 PWs) bands (ev): -13.1160 -13.1160 -4.8627 -4.8627 -4.8065 -4.8065 -4.6752 -4.6752 2.3470 2.3470 2.6138 2.6138 k = 0.5000 0.1593 1.0914 ( 4196 PWs) bands (ev): -13.1226 -13.1226 -4.8512 -4.8512 -4.7908 -4.7908 -4.6824 -4.6824 2.2454 2.2454 2.5343 2.5343 k = 0.5000 0.1593 1.0619 ( 4198 PWs) bands (ev): -13.1293 -13.1293 -4.8389 -4.8389 -4.7745 -4.7745 -4.6899 -4.6899 2.1466 2.1466 2.4528 2.4528 k = 0.5000 0.1593 1.0324 ( 4202 PWs) bands (ev): -13.1362 -13.1362 -4.8258 -4.8258 -4.7578 -4.7578 -4.6976 -4.6976 2.0506 2.0506 2.3699 2.3699 k = 0.5000 0.1593 1.0029 ( 4202 PWs) bands (ev): -13.1434 -13.1434 -4.8120 -4.8120 -4.7406 -4.7406 -4.7055 -4.7055 1.9574 1.9574 2.2861 2.2861 k = 0.5000 0.1593 0.9734 ( 4204 PWs) bands (ev): -13.1506 -13.1506 -4.7974 -4.7974 -4.7235 -4.7235 -4.7131 -4.7131 1.8671 1.8671 2.2020 2.2020 k = 0.5000 0.1593 0.9439 ( 4202 PWs) bands (ev): -13.1580 -13.1580 -4.7821 -4.7821 -4.7228 -4.7228 -4.7041 -4.7041 1.7796 1.7796 2.1178 2.1178 k = 0.5000 0.1593 0.9144 ( 4208 PWs) bands (ev): -13.1655 -13.1655 -4.7661 -4.7661 -4.7310 -4.7310 -4.6859 -4.6859 1.6948 1.6948 2.0339 2.0339 k = 0.5000 0.1593 0.8849 ( 4210 PWs) bands (ev): -13.1731 -13.1731 -4.7500 -4.7500 -4.7390 -4.7390 -4.6672 -4.6672 1.6129 1.6129 1.9505 1.9505 k = 0.5000 0.1593 0.8554 ( 4212 PWs) bands (ev): -13.1807 -13.1807 -4.7492 -4.7492 -4.7311 -4.7311 -4.6483 -4.6483 1.5338 1.5338 1.8680 1.8680 k = 0.5000 0.1593 0.8259 ( 4212 PWs) bands (ev): -13.1884 -13.1884 -4.7578 -4.7578 -4.7133 -4.7133 -4.6292 -4.6292 1.4574 1.4574 1.7865 1.7865 k = 0.5000 0.1593 0.7964 ( 4214 PWs) bands (ev): -13.1961 -13.1961 -4.7667 -4.7667 -4.6946 -4.6946 -4.6100 -4.6100 1.3838 1.3838 1.7062 1.7062 k = 0.5000 0.1593 0.7669 ( 4214 PWs) bands (ev): -13.2038 -13.2038 -4.7757 -4.7757 -4.6754 -4.6754 -4.5908 -4.5908 1.3130 1.3130 1.6272 1.6272 k = 0.5000 0.1593 0.7374 ( 4222 PWs) bands (ev): -13.2114 -13.2114 -4.7847 -4.7847 -4.6557 -4.6557 -4.5716 -4.5716 1.2450 1.2450 1.5498 1.5498 k = 0.5000 0.1593 0.7079 ( 4218 PWs) bands (ev): -13.2189 -13.2189 -4.7936 -4.7936 -4.6355 -4.6355 -4.5524 -4.5524 1.1797 1.1797 1.4740 1.4740 k = 0.5000 0.1593 0.6784 ( 4218 PWs) bands (ev): -13.2264 -13.2264 -4.8025 -4.8025 -4.6149 -4.6149 -4.5334 -4.5334 1.1171 1.1171 1.4000 1.4000 k = 0.5000 0.1593 0.6489 ( 4214 PWs) bands (ev): -13.2338 -13.2338 -4.8113 -4.8113 -4.5940 -4.5940 -4.5145 -4.5145 1.0573 1.0573 1.3279 1.3279 k = 0.5000 0.1593 0.6194 ( 4218 PWs) bands (ev): -13.2410 -13.2410 -4.8200 -4.8200 -4.5729 -4.5729 -4.4960 -4.4960 1.0002 1.0002 1.2579 1.2579 k = 0.5000 0.1593 0.5899 ( 4210 PWs) bands (ev): -13.2480 -13.2480 -4.8285 -4.8285 -4.5517 -4.5517 -4.4777 -4.4777 0.9458 0.9458 1.1899 1.1899 k = 0.5000 0.1593 0.5604 ( 4214 PWs) bands (ev): -13.2549 -13.2549 -4.8368 -4.8368 -4.5305 -4.5305 -4.4599 -4.4599 0.8941 0.8941 1.1243 1.1243 k = 0.5000 0.1593 0.5309 ( 4234 PWs) bands (ev): -13.2616 -13.2616 -4.8450 -4.8450 -4.5094 -4.5094 -4.4425 -4.4425 0.8451 0.8451 1.0610 1.0610 k = 0.5000 0.1593 0.5015 ( 4234 PWs) bands (ev): -13.2680 -13.2680 -4.8528 -4.8528 -4.4884 -4.4884 -4.4256 -4.4256 0.7988 0.7988 1.0002 1.0002 k = 0.5000 0.1593 0.4720 ( 4236 PWs) bands (ev): -13.2742 -13.2742 -4.8604 -4.8604 -4.4677 -4.4677 -4.4093 -4.4093 0.7552 0.7552 0.9420 0.9420 k = 0.5000 0.1593 0.4425 ( 4230 PWs) bands (ev): -13.2801 -13.2801 -4.8677 -4.8677 -4.4474 -4.4474 -4.3937 -4.3937 0.7143 0.7143 0.8865 0.8865 k = 0.5000 0.1593 0.4130 ( 4218 PWs) bands (ev): -13.2857 -13.2857 -4.8746 -4.8746 -4.4276 -4.4276 -4.3787 -4.3787 0.6760 0.6760 0.8339 0.8339 k = 0.5000 0.1593 0.3835 ( 4224 PWs) bands (ev): -13.2911 -13.2911 -4.8812 -4.8812 -4.4085 -4.4085 -4.3645 -4.3645 0.6404 0.6404 0.7842 0.7842 k = 0.5000 0.1593 0.3540 ( 4224 PWs) bands (ev): -13.2961 -13.2961 -4.8875 -4.8875 -4.3901 -4.3901 -4.3511 -4.3511 0.6075 0.6075 0.7376 0.7376 k = 0.5000 0.1593 0.3245 ( 4224 PWs) bands (ev): -13.3008 -13.3008 -4.8933 -4.8933 -4.3727 -4.3727 -4.3386 -4.3386 0.5772 0.5772 0.6942 0.6942 k = 0.5000 0.1593 0.2950 ( 4228 PWs) bands (ev): -13.3051 -13.3051 -4.8987 -4.8987 -4.3563 -4.3563 -4.3269 -4.3269 0.5495 0.5495 0.6541 0.6541 k = 0.5000 0.1593 0.2655 ( 4230 PWs) bands (ev): -13.3090 -13.3090 -4.9036 -4.9036 -4.3410 -4.3410 -4.3162 -4.3162 0.5245 0.5245 0.6174 0.6174 k = 0.5000 0.1593 0.2360 ( 4230 PWs) bands (ev): -13.3126 -13.3126 -4.9081 -4.9081 -4.3271 -4.3271 -4.3065 -4.3065 0.5022 0.5022 0.5842 0.5842 k = 0.5000 0.1593 0.2065 ( 4226 PWs) bands (ev): -13.3158 -13.3158 -4.9121 -4.9121 -4.3144 -4.3144 -4.2978 -4.2978 0.4825 0.4825 0.5547 0.5547 k = 0.5000 0.1593 0.1770 ( 4242 PWs) bands (ev): -13.3185 -13.3185 -4.9156 -4.9156 -4.3035 -4.3035 -4.2901 -4.2901 0.4654 0.4654 0.5288 0.5288 k = 0.5000 0.1593 0.1475 ( 4254 PWs) bands (ev): -13.3209 -13.3209 -4.9185 -4.9185 -4.2941 -4.2941 -4.2834 -4.2834 0.4510 0.4510 0.5068 0.5068 k = 0.5000 0.1593 0.1180 ( 4266 PWs) bands (ev): -13.3229 -13.3229 -4.9210 -4.9210 -4.2865 -4.2865 -4.2777 -4.2777 0.4391 0.4391 0.4887 0.4887 k = 0.5000 0.1593 0.0885 ( 4274 PWs) bands (ev): -13.3244 -13.3244 -4.9229 -4.9229 -4.2806 -4.2806 -4.2732 -4.2732 0.4300 0.4300 0.4746 0.4746 k = 0.5000 0.1593 0.0590 ( 4268 PWs) bands (ev): -13.3255 -13.3255 -4.9243 -4.9243 -4.2766 -4.2766 -4.2697 -4.2697 0.4234 0.4234 0.4644 0.4644 k = 0.5000 0.1593 0.0295 ( 4262 PWs) bands (ev): -13.3261 -13.3261 -4.9251 -4.9251 -4.2742 -4.2742 -4.2675 -4.2675 0.4195 0.4195 0.4583 0.4583 k = 0.5000 0.1593-0.0000 ( 4266 PWs) bands (ev): -13.3263 -13.3263 -4.9254 -4.9254 -4.2734 -4.2734 -4.2668 -4.2668 0.4181 0.4181 0.4563 0.4563 k = 0.0000 0.0000 1.6470 ( 4222 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1816 3.1816 4.4056 4.4056 k = 0.0278 0.0089 1.6470 ( 4228 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1816 3.1816 4.4067 4.4067 k = 0.0556 0.0177 1.6470 ( 4218 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1816 3.1816 4.4102 4.4102 k = 0.0833 0.0266 1.6470 ( 4224 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1817 3.1817 4.4160 4.4160 k = 0.1111 0.0354 1.6470 ( 4222 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1819 3.1819 4.4240 4.4240 k = 0.1389 0.0443 1.6470 ( 4222 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1820 3.1820 4.4342 4.4342 k = 0.1667 0.0531 1.6470 ( 4212 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1821 3.1821 4.4464 4.4464 k = 0.1944 0.0620 1.6470 ( 4208 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1822 3.1822 4.4606 4.4606 k = 0.2222 0.0708 1.6470 ( 4212 PWs) bands (ev): -13.0538 -13.0538 -4.9570 -4.9570 -4.9513 -4.9513 -4.6082 -4.6082 3.1822 3.1822 4.4766 4.4766 k = 0.2500 0.0797 1.6470 ( 4208 PWs) bands (ev): -13.0538 -13.0538 -4.9569 -4.9569 -4.9513 -4.9513 -4.6082 -4.6082 3.1823 3.1823 4.4940 4.4942 Writing output data file C.save init_run : 0.17s CPU 0.54s WALL ( 1 calls) electrons : 54.23s CPU 56.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.08s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 54.23s CPU 56.13s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 328 calls) cegterg : 49.01s CPU 49.59s WALL ( 461 calls) Called by sum_band: Called by *egterg: h_psi : 41.56s CPU 42.13s WALL ( 7093 calls) s_psi : 0.12s CPU 0.10s WALL ( 7093 calls) g_psi : 0.06s CPU 0.05s WALL ( 6304 calls) cdiaghg : 9.19s CPU 9.33s WALL ( 6632 calls) cegterg:over : 0.72s CPU 0.64s WALL ( 6304 calls) cegterg:upda : 0.54s CPU 0.65s WALL ( 6304 calls) cegterg:last : 0.23s CPU 0.26s WALL ( 1072 calls) cdiaghg:chol : 0.56s CPU 0.62s WALL ( 6632 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 6632 calls) cdiaghg:para : 0.76s CPU 0.75s WALL ( 13264 calls) Called by h_psi: h_psi:vloc : 41.17s CPU 41.72s WALL ( 7093 calls) h_psi:vnl : 0.35s CPU 0.38s WALL ( 7093 calls) add_vuspsi : 0.11s CPU 0.11s WALL ( 7093 calls) General routines calbec : 0.20s CPU 0.25s WALL ( 7093 calls) fft : 0.02s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 37.39s CPU 37.69s WALL ( 163584 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.08s CPU 0.08s WALL ( 656 calls) Parallel routines fft_scatter : 10.35s CPU 10.48s WALL ( 163607 calls) PWSCF : 0m59.30s CPU 1m23.68s WALL This run was terminated on: 17:10:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=