Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:34 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: ./Te.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 21 17 5 364 276 46 Max 23 18 6 366 286 51 Sum 765 635 193 13133 10149 1707 bravais-lattice index = 14 lattice parameter (alat) = 8.8633 a.u. unit-cell volume = 415.1830 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.863312 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.597536 celldm(5)= 0.597536 celldm(6)= 0.597536 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.597536 0.801842 0.000000 ) a(3) = ( 0.597536 0.299918 0.743640 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.745204 -0.502980 ) b(2) = ( 0.000000 1.247128 -0.502980 ) b(3) = ( 0.000000 0.000000 1.344737 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0108696 -0.0081000 -0.0054672), wk = 0.0030581 k( 3) = ( 0.0217391 -0.0162001 -0.0109343), wk = 0.0030581 k( 4) = ( 0.0326087 -0.0243001 -0.0164015), wk = 0.0030581 k( 5) = ( 0.0434783 -0.0324002 -0.0218687), wk = 0.0030581 k( 6) = ( 0.0543478 -0.0405002 -0.0273359), wk = 0.0030581 k( 7) = ( 0.0652174 -0.0486003 -0.0328030), wk = 0.0030581 k( 8) = ( 0.0760870 -0.0567003 -0.0382702), wk = 0.0030581 k( 9) = ( 0.0869565 -0.0648003 -0.0437374), wk = 0.0030581 k( 10) = ( 0.0978261 -0.0729004 -0.0492046), wk = 0.0030581 k( 11) = ( 0.1086957 -0.0810004 -0.0546717), wk = 0.0030581 k( 12) = ( 0.1195652 -0.0891005 -0.0601389), wk = 0.0030581 k( 13) = ( 0.1304348 -0.0972005 -0.0656061), wk = 0.0030581 k( 14) = ( 0.1413043 -0.1053006 -0.0710733), wk = 0.0030581 k( 15) = ( 0.1521739 -0.1134006 -0.0765404), wk = 0.0030581 k( 16) = ( 0.1630435 -0.1215006 -0.0820076), wk = 0.0030581 k( 17) = ( 0.1739130 -0.1296007 -0.0874748), wk = 0.0030581 k( 18) = ( 0.1847826 -0.1377007 -0.0929420), wk = 0.0030581 k( 19) = ( 0.1956522 -0.1458008 -0.0984091), wk = 0.0030581 k( 20) = ( 0.2065217 -0.1539008 -0.1038763), wk = 0.0030581 k( 21) = ( 0.2173913 -0.1620009 -0.1093435), wk = 0.0030581 k( 22) = ( 0.2282609 -0.1701009 -0.1148107), wk = 0.0030581 k( 23) = ( 0.2391304 -0.1782009 -0.1202778), wk = 0.0030581 k( 24) = ( 0.2500000 -0.1863010 -0.1257450), wk = 0.0030581 k( 25) = ( 0.2608696 -0.1944010 -0.1312122), wk = 0.0030581 k( 26) = ( 0.2717391 -0.2025011 -0.1366794), wk = 0.0030581 k( 27) = ( 0.2826087 -0.2106011 -0.1421465), wk = 0.0030581 k( 28) = ( 0.2934783 -0.2187012 -0.1476137), wk = 0.0030581 k( 29) = ( 0.3043478 -0.2268012 -0.1530809), wk = 0.0030581 k( 30) = ( 0.3152174 -0.2349012 -0.1585481), wk = 0.0030581 k( 31) = ( 0.3260870 -0.2430013 -0.1640152), wk = 0.0030581 k( 32) = ( 0.3369565 -0.2511013 -0.1694824), wk = 0.0030581 k( 33) = ( 0.3478261 -0.2592014 -0.1749496), wk = 0.0030581 k( 34) = ( 0.3586956 -0.2673014 -0.1804168), wk = 0.0030581 k( 35) = ( 0.3695652 -0.2754015 -0.1858839), wk = 0.0030581 k( 36) = ( 0.3804348 -0.2835015 -0.1913511), wk = 0.0030581 k( 37) = ( 0.3913044 -0.2916016 -0.1968183), wk = 0.0030581 k( 38) = ( 0.4021739 -0.2997016 -0.2022855), wk = 0.0030581 k( 39) = ( 0.4130435 -0.3078016 -0.2077526), wk = 0.0030581 k( 40) = ( 0.4239130 -0.3159017 -0.2132198), wk = 0.0030581 k( 41) = ( 0.4347826 -0.3240017 -0.2186870), wk = 0.0030581 k( 42) = ( 0.4456522 -0.3321018 -0.2241542), wk = 0.0030581 k( 43) = ( 0.4565217 -0.3402018 -0.2296213), wk = 0.0030581 k( 44) = ( 0.4673913 -0.3483019 -0.2350885), wk = 0.0030581 k( 45) = ( 0.4782609 -0.3564019 -0.2405557), wk = 0.0030581 k( 46) = ( 0.4891304 -0.3645019 -0.2460229), wk = 0.0030581 k( 47) = ( 0.5000000 -0.3726020 -0.2514900), wk = 0.0030581 k( 48) = ( 0.5000000 -0.3726020 -0.2514900), wk = 0.0030581 k( 49) = ( 0.5000000 -0.3644856 -0.2635151), wk = 0.0030581 k( 50) = ( 0.5000000 -0.3563691 -0.2755402), wk = 0.0030581 k( 51) = ( 0.5000000 -0.3482527 -0.2875653), wk = 0.0030581 k( 52) = ( 0.5000000 -0.3401363 -0.2995904), wk = 0.0030581 k( 53) = ( 0.5000000 -0.3320199 -0.3116155), wk = 0.0030581 k( 54) = ( 0.5000000 -0.3239035 -0.3236406), wk = 0.0030581 k( 55) = ( 0.5000000 -0.3157871 -0.3356657), wk = 0.0030581 k( 56) = ( 0.5000000 -0.3076706 -0.3476908), wk = 0.0030581 k( 57) = ( 0.5000000 -0.2995542 -0.3597159), wk = 0.0030581 k( 58) = ( 0.5000000 -0.2914378 -0.3717410), wk = 0.0030581 k( 59) = ( 0.5000000 -0.2833214 -0.3837661), wk = 0.0030581 k( 60) = ( 0.5000000 -0.2752050 -0.3957912), wk = 0.0030581 k( 61) = ( 0.5000000 -0.2670886 -0.4078163), wk = 0.0030581 k( 62) = ( 0.5000000 -0.2589721 -0.4198414), wk = 0.0030581 k( 63) = ( 0.5000000 -0.2508557 -0.4318665), wk = 0.0030581 k( 64) = ( 0.5000000 -0.2427393 -0.4438916), wk = 0.0030581 k( 65) = ( 0.5000000 -0.2346229 -0.4559167), wk = 0.0030581 k( 66) = ( 0.5000000 -0.2265065 -0.4679418), wk = 0.0030581 k( 67) = ( 0.5000000 -0.2183901 -0.4799669), wk = 0.0030581 k( 68) = ( 0.5000000 -0.2102736 -0.4919921), wk = 0.0030581 k( 69) = ( 0.5000000 -0.2021572 -0.5040171), wk = 0.0030581 k( 70) = ( 0.5000000 -0.1940408 -0.5160423), wk = 0.0030581 k( 71) = ( 0.5000000 -0.1859244 -0.5280673), wk = 0.0030581 k( 72) = ( 0.5000000 -0.1778080 -0.5400925), wk = 0.0030581 k( 73) = ( 0.5000000 -0.1696916 -0.5521175), wk = 0.0030581 k( 74) = ( 0.5000000 -0.1615751 -0.5641427), wk = 0.0030581 k( 75) = ( 0.5000000 -0.1534587 -0.5761677), wk = 0.0030581 k( 76) = ( 0.5000000 -0.1453423 -0.5881929), wk = 0.0030581 k( 77) = ( 0.5000000 -0.1372259 -0.6002179), wk = 0.0030581 k( 78) = ( 0.5000000 -0.1291095 -0.6122431), wk = 0.0030581 k( 79) = ( 0.5000000 -0.1209931 -0.6242681), wk = 0.0030581 k( 80) = ( 0.5000000 -0.1128766 -0.6362933), wk = 0.0030581 k( 81) = ( 0.5000000 -0.1047602 -0.6483183), wk = 0.0030581 k( 82) = ( 0.5000000 -0.0966438 -0.6603435), wk = 0.0030581 k( 83) = ( 0.5000000 -0.0885274 -0.6723685), wk = 0.0030581 k( 84) = ( 0.7722170 0.0481049 -0.3335916), wk = 0.0030581 k( 85) = ( 0.7655776 0.0530527 -0.3213238), wk = 0.0030581 k( 86) = ( 0.7589381 0.0580004 -0.3090560), wk = 0.0030581 k( 87) = ( 0.7522987 0.0629482 -0.2967882), wk = 0.0030581 k( 88) = ( 0.7456593 0.0678959 -0.2845204), wk = 0.0030581 k( 89) = ( 0.7390198 0.0728436 -0.2722526), wk = 0.0030581 k( 90) = ( 0.7323804 0.0777914 -0.2599848), wk = 0.0030581 k( 91) = ( 0.7257410 0.0827391 -0.2477170), wk = 0.0030581 k( 92) = ( 0.7191015 0.0876868 -0.2354491), wk = 0.0030581 k( 93) = ( 0.7124621 0.0926346 -0.2231813), wk = 0.0030581 k( 94) = ( 0.7058226 0.0975823 -0.2109135), wk = 0.0030581 k( 95) = ( 0.6991832 0.1025301 -0.1986457), wk = 0.0030581 k( 96) = ( 0.6925438 0.1074778 -0.1863779), wk = 0.0030581 k( 97) = ( 0.6859043 0.1124255 -0.1741101), wk = 0.0030581 k( 98) = ( 0.6792649 0.1173733 -0.1618423), wk = 0.0030581 k( 99) = ( 0.6726254 0.1223210 -0.1495745), wk = 0.0030581 k( 100) = ( 0.6659860 0.1272687 -0.1373067), wk = 0.0030581 k( 101) = ( 0.6593465 0.1322165 -0.1250389), wk = 0.0030581 k( 102) = ( 0.6527071 0.1371642 -0.1127711), wk = 0.0030581 k( 103) = ( 0.6460677 0.1421120 -0.1005033), wk = 0.0030581 k( 104) = ( 0.6394282 0.1470597 -0.0882355), wk = 0.0030581 k( 105) = ( 0.6327888 0.1520074 -0.0759677), wk = 0.0030581 k( 106) = ( 0.6261494 0.1569552 -0.0636998), wk = 0.0030581 k( 107) = ( 0.6195099 0.1619029 -0.0514320), wk = 0.0030581 k( 108) = ( 0.6128705 0.1668506 -0.0391642), wk = 0.0030581 k( 109) = ( 0.6062310 0.1717984 -0.0268964), wk = 0.0030581 k( 110) = ( 0.5995916 0.1767461 -0.0146286), wk = 0.0030581 k( 111) = ( 0.5929522 0.1816938 -0.0023608), wk = 0.0030581 k( 112) = ( 0.5863127 0.1866416 0.0099070), wk = 0.0030581 k( 113) = ( 0.5796733 0.1915893 0.0221748), wk = 0.0030581 k( 114) = ( 0.5730338 0.1965371 0.0344426), wk = 0.0030581 k( 115) = ( 0.5663944 0.2014848 0.0467104), wk = 0.0030581 k( 116) = ( 0.5597550 0.2064325 0.0589782), wk = 0.0030581 k( 117) = ( 0.5531155 0.2113803 0.0712460), wk = 0.0030581 k( 118) = ( 0.5464761 0.2163280 0.0835138), wk = 0.0030581 k( 119) = ( 0.5398366 0.2212757 0.0957816), wk = 0.0030581 k( 120) = ( 0.5331972 0.2262235 0.1080494), wk = 0.0030581 k( 121) = ( 0.5265578 0.2311712 0.1203172), wk = 0.0030581 k( 122) = ( 0.5199183 0.2361189 0.1325851), wk = 0.0030581 k( 123) = ( 0.5132789 0.2410667 0.1448529), wk = 0.0030581 k( 124) = ( 0.5066394 0.2460144 0.1571207), wk = 0.0030581 k( 125) = ( 0.5000000 0.2509622 0.1693885), wk = 0.0030581 k( 126) = ( 0.5000000 0.2509622 0.1693885), wk = 0.0030581 k( 127) = ( 0.4875000 0.2446881 0.1651538), wk = 0.0030581 k( 128) = ( 0.4750000 0.2384141 0.1609191), wk = 0.0030581 k( 129) = ( 0.4625000 0.2321400 0.1566843), wk = 0.0030581 k( 130) = ( 0.4500000 0.2258659 0.1524496), wk = 0.0030581 k( 131) = ( 0.4375000 0.2195919 0.1482149), wk = 0.0030581 k( 132) = ( 0.4250000 0.2133178 0.1439802), wk = 0.0030581 k( 133) = ( 0.4125000 0.2070438 0.1397455), wk = 0.0030581 k( 134) = ( 0.4000000 0.2007697 0.1355108), wk = 0.0030581 k( 135) = ( 0.3875000 0.1944957 0.1312761), wk = 0.0030581 k( 136) = ( 0.3750000 0.1882216 0.1270414), wk = 0.0030581 k( 137) = ( 0.3625000 0.1819476 0.1228066), wk = 0.0030581 k( 138) = ( 0.3500000 0.1756735 0.1185719), wk = 0.0030581 k( 139) = ( 0.3375000 0.1693995 0.1143372), wk = 0.0030581 k( 140) = ( 0.3250000 0.1631254 0.1101025), wk = 0.0030581 k( 141) = ( 0.3125000 0.1568513 0.1058678), wk = 0.0030581 k( 142) = ( 0.3000000 0.1505773 0.1016331), wk = 0.0030581 k( 143) = ( 0.2875000 0.1443032 0.0973984), wk = 0.0030581 k( 144) = ( 0.2750000 0.1380292 0.0931637), wk = 0.0030581 k( 145) = ( 0.2625000 0.1317551 0.0889290), wk = 0.0030581 k( 146) = ( 0.2500000 0.1254811 0.0846942), wk = 0.0030581 k( 147) = ( 0.2375000 0.1192070 0.0804595), wk = 0.0030581 k( 148) = ( 0.2250000 0.1129330 0.0762248), wk = 0.0030581 k( 149) = ( 0.2125000 0.1066589 0.0719901), wk = 0.0030581 k( 150) = ( 0.2000000 0.1003849 0.0677554), wk = 0.0030581 k( 151) = ( 0.1875000 0.0941108 0.0635207), wk = 0.0030581 k( 152) = ( 0.1750000 0.0878368 0.0592860), wk = 0.0030581 k( 153) = ( 0.1625000 0.0815627 0.0550513), wk = 0.0030581 k( 154) = ( 0.1500000 0.0752886 0.0508165), wk = 0.0030581 k( 155) = ( 0.1375000 0.0690146 0.0465818), wk = 0.0030581 k( 156) = ( 0.1250000 0.0627405 0.0423471), wk = 0.0030581 k( 157) = ( 0.1125000 0.0564665 0.0381124), wk = 0.0030581 k( 158) = ( 0.1000000 0.0501924 0.0338777), wk = 0.0030581 k( 159) = ( 0.0875000 0.0439184 0.0296430), wk = 0.0030581 k( 160) = ( 0.0750000 0.0376443 0.0254083), wk = 0.0030581 k( 161) = ( 0.0625000 0.0313703 0.0211736), wk = 0.0030581 k( 162) = ( 0.0500000 0.0250962 0.0169388), wk = 0.0030581 k( 163) = ( 0.0375000 0.0188222 0.0127041), wk = 0.0030581 k( 164) = ( 0.0250000 0.0125481 0.0084694), wk = 0.0030581 k( 165) = ( 0.0125000 0.0062741 0.0042347), wk = 0.0030581 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 168) = ( 0.0066162 -0.0049304 -0.0122249), wk = 0.0030581 k( 169) = ( 0.0132324 -0.0098609 -0.0244498), wk = 0.0030581 k( 170) = ( 0.0198486 -0.0147913 -0.0366747), wk = 0.0030581 k( 171) = ( 0.0264648 -0.0197217 -0.0488995), wk = 0.0030581 k( 172) = ( 0.0330810 -0.0246521 -0.0611244), wk = 0.0030581 k( 173) = ( 0.0396973 -0.0295825 -0.0733493), wk = 0.0030581 k( 174) = ( 0.0463135 -0.0345130 -0.0855742), wk = 0.0030581 k( 175) = ( 0.0529297 -0.0394434 -0.0977991), wk = 0.0030581 k( 176) = ( 0.0595459 -0.0443738 -0.1100239), wk = 0.0030581 k( 177) = ( 0.0661621 -0.0493043 -0.1222488), wk = 0.0030581 k( 178) = ( 0.0727783 -0.0542347 -0.1344737), wk = 0.0030581 k( 179) = ( 0.0793945 -0.0591651 -0.1466986), wk = 0.0030581 k( 180) = ( 0.0860107 -0.0640955 -0.1589235), wk = 0.0030581 k( 181) = ( 0.0926269 -0.0690259 -0.1711484), wk = 0.0030581 k( 182) = ( 0.0992431 -0.0739564 -0.1833732), wk = 0.0030581 k( 183) = ( 0.1058593 -0.0788868 -0.1955981), wk = 0.0030581 k( 184) = ( 0.1124755 -0.0838172 -0.2078230), wk = 0.0030581 k( 185) = ( 0.1190918 -0.0887477 -0.2200479), wk = 0.0030581 k( 186) = ( 0.1257080 -0.0936781 -0.2322728), wk = 0.0030581 k( 187) = ( 0.1323242 -0.0986085 -0.2444977), wk = 0.0030581 k( 188) = ( 0.1389404 -0.1035389 -0.2567225), wk = 0.0030581 k( 189) = ( 0.1455566 -0.1084693 -0.2689474), wk = 0.0030581 k( 190) = ( 0.1521728 -0.1133998 -0.2811723), wk = 0.0030581 k( 191) = ( 0.1587890 -0.1183302 -0.2933972), wk = 0.0030581 k( 192) = ( 0.1654052 -0.1232606 -0.3056221), wk = 0.0030581 k( 193) = ( 0.1720214 -0.1281911 -0.3178470), wk = 0.0030581 k( 194) = ( 0.1786376 -0.1331215 -0.3300718), wk = 0.0030581 k( 195) = ( 0.1852538 -0.1380519 -0.3422967), wk = 0.0030581 k( 196) = ( 0.1918701 -0.1429823 -0.3545216), wk = 0.0030581 k( 197) = ( 0.1984863 -0.1479128 -0.3667465), wk = 0.0030581 k( 198) = ( 0.2051025 -0.1528432 -0.3789714), wk = 0.0030581 k( 199) = ( 0.2117187 -0.1577736 -0.3911962), wk = 0.0030581 k( 200) = ( 0.2183349 -0.1627040 -0.4034211), wk = 0.0030581 k( 201) = ( 0.2249511 -0.1676345 -0.4156460), wk = 0.0030581 k( 202) = ( 0.2315673 -0.1725649 -0.4278709), wk = 0.0030581 k( 203) = ( 0.2381835 -0.1774953 -0.4400958), wk = 0.0030581 k( 204) = ( 0.2447997 -0.1824257 -0.4523207), wk = 0.0030581 k( 205) = ( 0.2514159 -0.1873562 -0.4645456), wk = 0.0030581 k( 206) = ( 0.2580322 -0.1922866 -0.4767704), wk = 0.0030581 k( 207) = ( 0.2646483 -0.1972170 -0.4889953), wk = 0.0030581 k( 208) = ( 0.2712646 -0.2021474 -0.5012202), wk = 0.0030581 k( 209) = ( 0.2778808 -0.2070779 -0.5134451), wk = 0.0030581 k( 210) = ( 0.2844970 -0.2120083 -0.5256700), wk = 0.0030581 k( 211) = ( 0.2911132 -0.2169387 -0.5378948), wk = 0.0030581 k( 212) = ( 0.2977294 -0.2218691 -0.5501197), wk = 0.0030581 k( 213) = ( 0.3043456 -0.2267996 -0.5623446), wk = 0.0030581 k( 214) = ( 0.3109618 -0.2317300 -0.5745695), wk = 0.0030581 k( 215) = ( 0.3175780 -0.2366604 -0.5867944), wk = 0.0030581 k( 216) = ( 0.3241942 -0.2415908 -0.5990193), wk = 0.0030581 k( 217) = ( 0.3308104 -0.2465213 -0.6112441), wk = 0.0030581 k( 218) = ( 0.3374266 -0.2514517 -0.6234690), wk = 0.0030581 k( 219) = ( 0.3440429 -0.2563821 -0.6356939), wk = 0.0030581 k( 220) = ( 0.3506591 -0.2613125 -0.6479188), wk = 0.0030581 k( 221) = ( 0.3572753 -0.2662430 -0.6601437), wk = 0.0030581 k( 222) = ( 0.3638915 -0.2711734 -0.6723686), wk = 0.0030581 k( 223) = ( 0.6361085 -0.0202112 -0.5029801), wk = 0.0030581 k( 224) = ( 0.6296272 -0.0072982 -0.5029801), wk = 0.0030581 k( 225) = ( 0.6231458 0.0056148 -0.5029801), wk = 0.0030581 k( 226) = ( 0.6166644 0.0185278 -0.5029801), wk = 0.0030581 k( 227) = ( 0.6101831 0.0314409 -0.5029801), wk = 0.0030581 k( 228) = ( 0.6037017 0.0443539 -0.5029801), wk = 0.0030581 k( 229) = ( 0.5972204 0.0572669 -0.5029801), wk = 0.0030581 k( 230) = ( 0.5907390 0.0701799 -0.5029801), wk = 0.0030581 k( 231) = ( 0.5842576 0.0830929 -0.5029801), wk = 0.0030581 k( 232) = ( 0.5777763 0.0960059 -0.5029801), wk = 0.0030581 k( 233) = ( 0.5712949 0.1089190 -0.5029801), wk = 0.0030581 k( 234) = ( 0.5648136 0.1218320 -0.5029801), wk = 0.0030581 k( 235) = ( 0.5583322 0.1347450 -0.5029801), wk = 0.0030581 k( 236) = ( 0.5518509 0.1476580 -0.5029801), wk = 0.0030581 k( 237) = ( 0.5453695 0.1605710 -0.5029801), wk = 0.0030581 k( 238) = ( 0.5388882 0.1734840 -0.5029801), wk = 0.0030581 k( 239) = ( 0.5324068 0.1863971 -0.5029801), wk = 0.0030581 k( 240) = ( 0.5259254 0.1993101 -0.5029801), wk = 0.0030581 k( 241) = ( 0.5194441 0.2122231 -0.5029801), wk = 0.0030581 k( 242) = ( 0.5129627 0.2251361 -0.5029801), wk = 0.0030581 k( 243) = ( 0.5064814 0.2380491 -0.5029801), wk = 0.0030581 k( 244) = ( 0.5000000 0.2509622 -0.5029801), wk = 0.0030581 k( 245) = ( 0.5000000 0.2509622 -0.5029801), wk = 0.0030581 k( 246) = ( 0.5085068 0.2552319 -0.4923933), wk = 0.0030581 k( 247) = ( 0.5170136 0.2595017 -0.4818065), wk = 0.0030581 k( 248) = ( 0.5255203 0.2637714 -0.4712197), wk = 0.0030581 k( 249) = ( 0.5340271 0.2680412 -0.4606330), wk = 0.0030581 k( 250) = ( 0.5425339 0.2723110 -0.4500462), wk = 0.0030581 k( 251) = ( 0.5510407 0.2765807 -0.4394594), wk = 0.0030581 k( 252) = ( 0.5595475 0.2808505 -0.4288726), wk = 0.0030581 k( 253) = ( 0.5680543 0.2851202 -0.4182858), wk = 0.0030581 k( 254) = ( 0.5765610 0.2893900 -0.4076991), wk = 0.0030581 k( 255) = ( 0.5850678 0.2936598 -0.3971123), wk = 0.0030581 k( 256) = ( 0.5935746 0.2979295 -0.3865255), wk = 0.0030581 k( 257) = ( 0.6020814 0.3021993 -0.3759387), wk = 0.0030581 k( 258) = ( 0.6105882 0.3064690 -0.3653519), wk = 0.0030581 k( 259) = ( 0.6190950 0.3107388 -0.3547652), wk = 0.0030581 k( 260) = ( 0.6276017 0.3150086 -0.3441784), wk = 0.0030581 k( 261) = ( 0.6361085 0.3192783 -0.3335916), wk = 0.0030581 k( 262) = ( 0.6361085 0.3192783 -0.3335916), wk = 0.0030581 k( 263) = ( 0.6323277 0.3173807 -0.3196199), wk = 0.0030581 k( 264) = ( 0.6285469 0.3154830 -0.3056483), wk = 0.0030581 k( 265) = ( 0.6247661 0.3135853 -0.2916766), wk = 0.0030581 k( 266) = ( 0.6209853 0.3116876 -0.2777049), wk = 0.0030581 k( 267) = ( 0.6172045 0.3097900 -0.2637333), wk = 0.0030581 k( 268) = ( 0.6134238 0.3078923 -0.2497616), wk = 0.0030581 k( 269) = ( 0.6096430 0.3059946 -0.2357899), wk = 0.0030581 k( 270) = ( 0.6058622 0.3040970 -0.2218182), wk = 0.0030581 k( 271) = ( 0.6020814 0.3021993 -0.2078466), wk = 0.0030581 k( 272) = ( 0.5983006 0.3003016 -0.1938749), wk = 0.0030581 k( 273) = ( 0.5945198 0.2984039 -0.1799032), wk = 0.0030581 k( 274) = ( 0.5907390 0.2965063 -0.1659316), wk = 0.0030581 k( 275) = ( 0.5869582 0.2946086 -0.1519599), wk = 0.0030581 k( 276) = ( 0.5831774 0.2927109 -0.1379882), wk = 0.0030581 k( 277) = ( 0.5793966 0.2908133 -0.1240166), wk = 0.0030581 k( 278) = ( 0.5756158 0.2889156 -0.1100449), wk = 0.0030581 k( 279) = ( 0.5718351 0.2870179 -0.0960732), wk = 0.0030581 k( 280) = ( 0.5680543 0.2851202 -0.0821016), wk = 0.0030581 k( 281) = ( 0.5642735 0.2832226 -0.0681299), wk = 0.0030581 k( 282) = ( 0.5604927 0.2813249 -0.0541582), wk = 0.0030581 k( 283) = ( 0.5567119 0.2794272 -0.0401866), wk = 0.0030581 k( 284) = ( 0.5529311 0.2775296 -0.0262149), wk = 0.0030581 k( 285) = ( 0.5491503 0.2756319 -0.0122432), wk = 0.0030581 k( 286) = ( 0.5453695 0.2737342 0.0017285), wk = 0.0030581 k( 287) = ( 0.5415887 0.2718365 0.0157001), wk = 0.0030581 k( 288) = ( 0.5378079 0.2699389 0.0296718), wk = 0.0030581 k( 289) = ( 0.5340271 0.2680412 0.0436435), wk = 0.0030581 k( 290) = ( 0.5302463 0.2661435 0.0576151), wk = 0.0030581 k( 291) = ( 0.5264655 0.2642459 0.0715868), wk = 0.0030581 k( 292) = ( 0.5226848 0.2623482 0.0855585), wk = 0.0030581 k( 293) = ( 0.5189040 0.2604505 0.0995301), wk = 0.0030581 k( 294) = ( 0.5151232 0.2585528 0.1135018), wk = 0.0030581 k( 295) = ( 0.5113424 0.2566552 0.1274735), wk = 0.0030581 k( 296) = ( 0.5075616 0.2547575 0.1414451), wk = 0.0030581 k( 297) = ( 0.5037808 0.2528598 0.1554168), wk = 0.0030581 k( 298) = ( 0.5000000 0.2509622 0.1693885), wk = 0.0030581 k( 299) = ( 0.5000000 -0.3726020 -0.2514900), wk = 0.0030581 k( 300) = ( 0.5097220 -0.3636391 -0.2454405), wk = 0.0030581 k( 301) = ( 0.5194441 -0.3546761 -0.2393909), wk = 0.0030581 k( 302) = ( 0.5291661 -0.3457132 -0.2333413), wk = 0.0030581 k( 303) = ( 0.5388882 -0.3367502 -0.2272917), wk = 0.0030581 k( 304) = ( 0.5486102 -0.3277873 -0.2212421), wk = 0.0030581 k( 305) = ( 0.5583322 -0.3188244 -0.2151925), wk = 0.0030581 k( 306) = ( 0.5680543 -0.3098614 -0.2091429), wk = 0.0030581 k( 307) = ( 0.5777763 -0.3008985 -0.2030933), wk = 0.0030581 k( 308) = ( 0.5874983 -0.2919356 -0.1970437), wk = 0.0030581 k( 309) = ( 0.5972204 -0.2829726 -0.1909942), wk = 0.0030581 k( 310) = ( 0.6069424 -0.2740097 -0.1849446), wk = 0.0030581 k( 311) = ( 0.6166644 -0.2650468 -0.1788950), wk = 0.0030581 k( 312) = ( 0.6263865 -0.2560838 -0.1728454), wk = 0.0030581 k( 313) = ( 0.6361085 -0.2471209 -0.1667958), wk = 0.0030581 k( 314) = ( 0.6458306 -0.2381580 -0.1607462), wk = 0.0030581 k( 315) = ( 0.6555526 -0.2291950 -0.1546966), wk = 0.0030581 k( 316) = ( 0.6652746 -0.2202321 -0.1486470), wk = 0.0030581 k( 317) = ( 0.6749967 -0.2112692 -0.1425974), wk = 0.0030581 k( 318) = ( 0.6847187 -0.2023062 -0.1365479), wk = 0.0030581 k( 319) = ( 0.6944407 -0.1933433 -0.1304983), wk = 0.0030581 k( 320) = ( 0.7041628 -0.1843804 -0.1244487), wk = 0.0030581 k( 321) = ( 0.7138848 -0.1754174 -0.1183991), wk = 0.0030581 k( 322) = ( 0.7236068 -0.1664545 -0.1123495), wk = 0.0030581 k( 323) = ( 0.7333289 -0.1574916 -0.1062999), wk = 0.0030581 k( 324) = ( 0.7430509 -0.1485286 -0.1002503), wk = 0.0030581 k( 325) = ( 0.7527729 -0.1395657 -0.0942007), wk = 0.0030581 k( 326) = ( 0.7624950 -0.1306028 -0.0881512), wk = 0.0030581 k( 327) = ( 0.7722170 -0.1216398 -0.0821016), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0108696 0.0000000 0.0000000), wk = 0.0030581 k( 3) = ( 0.0217391 0.0000000 0.0000000), wk = 0.0030581 k( 4) = ( 0.0326087 -0.0000000 -0.0000000), wk = 0.0030581 k( 5) = ( 0.0434783 0.0000000 0.0000000), wk = 0.0030581 k( 6) = ( 0.0543478 -0.0000000 0.0000000), wk = 0.0030581 k( 7) = ( 0.0652174 -0.0000000 -0.0000000), wk = 0.0030581 k( 8) = ( 0.0760870 -0.0000000 0.0000000), wk = 0.0030581 k( 9) = ( 0.0869565 0.0000000 0.0000000), wk = 0.0030581 k( 10) = ( 0.0978261 0.0000000 -0.0000000), wk = 0.0030581 k( 11) = ( 0.1086957 -0.0000000 -0.0000000), wk = 0.0030581 k( 12) = ( 0.1195652 -0.0000000 -0.0000000), wk = 0.0030581 k( 13) = ( 0.1304348 -0.0000000 -0.0000000), wk = 0.0030581 k( 14) = ( 0.1413043 0.0000000 0.0000000), wk = 0.0030581 k( 15) = ( 0.1521739 -0.0000000 -0.0000000), wk = 0.0030581 k( 16) = ( 0.1630435 -0.0000000 0.0000000), wk = 0.0030581 k( 17) = ( 0.1739130 0.0000000 0.0000000), wk = 0.0030581 k( 18) = ( 0.1847826 -0.0000000 -0.0000000), wk = 0.0030581 k( 19) = ( 0.1956522 -0.0000000 -0.0000000), wk = 0.0030581 k( 20) = ( 0.2065217 0.0000000 0.0000000), wk = 0.0030581 k( 21) = ( 0.2173913 -0.0000000 -0.0000000), wk = 0.0030581 k( 22) = ( 0.2282609 -0.0000000 -0.0000000), wk = 0.0030581 k( 23) = ( 0.2391304 0.0000000 -0.0000000), wk = 0.0030581 k( 24) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030581 k( 25) = ( 0.2608696 -0.0000000 0.0000000), wk = 0.0030581 k( 26) = ( 0.2717391 0.0000000 0.0000000), wk = 0.0030581 k( 27) = ( 0.2826087 0.0000000 0.0000000), wk = 0.0030581 k( 28) = ( 0.2934783 -0.0000000 0.0000000), wk = 0.0030581 k( 29) = ( 0.3043478 -0.0000000 -0.0000000), wk = 0.0030581 k( 30) = ( 0.3152174 -0.0000000 0.0000000), wk = 0.0030581 k( 31) = ( 0.3260870 -0.0000000 0.0000000), wk = 0.0030581 k( 32) = ( 0.3369565 -0.0000000 0.0000000), wk = 0.0030581 k( 33) = ( 0.3478261 -0.0000000 0.0000000), wk = 0.0030581 k( 34) = ( 0.3586956 -0.0000000 -0.0000000), wk = 0.0030581 k( 35) = ( 0.3695652 -0.0000000 -0.0000000), wk = 0.0030581 k( 36) = ( 0.3804348 -0.0000000 0.0000000), wk = 0.0030581 k( 37) = ( 0.3913044 -0.0000000 0.0000000), wk = 0.0030581 k( 38) = ( 0.4021739 -0.0000000 0.0000000), wk = 0.0030581 k( 39) = ( 0.4130435 0.0000000 0.0000000), wk = 0.0030581 k( 40) = ( 0.4239130 -0.0000000 -0.0000000), wk = 0.0030581 k( 41) = ( 0.4347826 -0.0000000 -0.0000000), wk = 0.0030581 k( 42) = ( 0.4456522 0.0000000 0.0000000), wk = 0.0030581 k( 43) = ( 0.4565217 -0.0000000 -0.0000000), wk = 0.0030581 k( 44) = ( 0.4673913 0.0000000 -0.0000000), wk = 0.0030581 k( 45) = ( 0.4782609 -0.0000000 0.0000000), wk = 0.0030581 k( 46) = ( 0.4891304 0.0000000 0.0000000), wk = 0.0030581 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 49) = ( 0.5000000 0.0065081 -0.0065081), wk = 0.0030581 k( 50) = ( 0.5000000 0.0130162 -0.0130162), wk = 0.0030581 k( 51) = ( 0.5000000 0.0195242 -0.0195242), wk = 0.0030581 k( 52) = ( 0.5000000 0.0260323 -0.0260323), wk = 0.0030581 k( 53) = ( 0.5000000 0.0325404 -0.0325404), wk = 0.0030581 k( 54) = ( 0.5000000 0.0390485 -0.0390485), wk = 0.0030581 k( 55) = ( 0.5000000 0.0455566 -0.0455566), wk = 0.0030581 k( 56) = ( 0.5000000 0.0520647 -0.0520647), wk = 0.0030581 k( 57) = ( 0.5000000 0.0585728 -0.0585728), wk = 0.0030581 k( 58) = ( 0.5000000 0.0650808 -0.0650808), wk = 0.0030581 k( 59) = ( 0.5000000 0.0715889 -0.0715889), wk = 0.0030581 k( 60) = ( 0.5000000 0.0780970 -0.0780970), wk = 0.0030581 k( 61) = ( 0.5000000 0.0846051 -0.0846051), wk = 0.0030581 k( 62) = ( 0.5000000 0.0911132 -0.0911132), wk = 0.0030581 k( 63) = ( 0.5000000 0.0976213 -0.0976213), wk = 0.0030581 k( 64) = ( 0.5000000 0.1041294 -0.1041294), wk = 0.0030581 k( 65) = ( 0.5000000 0.1106374 -0.1106374), wk = 0.0030581 k( 66) = ( 0.5000000 0.1171455 -0.1171455), wk = 0.0030581 k( 67) = ( 0.5000000 0.1236536 -0.1236536), wk = 0.0030581 k( 68) = ( 0.5000000 0.1301617 -0.1301617), wk = 0.0030581 k( 69) = ( 0.5000000 0.1366698 -0.1366698), wk = 0.0030581 k( 70) = ( 0.5000000 0.1431779 -0.1431779), wk = 0.0030581 k( 71) = ( 0.5000000 0.1496859 -0.1496859), wk = 0.0030581 k( 72) = ( 0.5000000 0.1561940 -0.1561940), wk = 0.0030581 k( 73) = ( 0.5000000 0.1627021 -0.1627021), wk = 0.0030581 k( 74) = ( 0.5000000 0.1692102 -0.1692102), wk = 0.0030581 k( 75) = ( 0.5000000 0.1757183 -0.1757183), wk = 0.0030581 k( 76) = ( 0.5000000 0.1822264 -0.1822264), wk = 0.0030581 k( 77) = ( 0.5000000 0.1887345 -0.1887345), wk = 0.0030581 k( 78) = ( 0.5000000 0.1952425 -0.1952425), wk = 0.0030581 k( 79) = ( 0.5000000 0.2017506 -0.2017506), wk = 0.0030581 k( 80) = ( 0.5000000 0.2082587 -0.2082587), wk = 0.0030581 k( 81) = ( 0.5000000 0.2147668 -0.2147668), wk = 0.0030581 k( 82) = ( 0.5000000 0.2212749 -0.2212749), wk = 0.0030581 k( 83) = ( 0.5000000 0.2277830 -0.2277830), wk = 0.0030581 k( 84) = ( 0.7722170 0.5000000 0.2277830), wk = 0.0030581 k( 85) = ( 0.7655776 0.5000000 0.2344224), wk = 0.0030581 k( 86) = ( 0.7589381 0.5000000 0.2410618), wk = 0.0030581 k( 87) = ( 0.7522987 0.5000000 0.2477013), wk = 0.0030581 k( 88) = ( 0.7456593 0.5000000 0.2543407), wk = 0.0030581 k( 89) = ( 0.7390198 0.5000000 0.2609802), wk = 0.0030581 k( 90) = ( 0.7323804 0.5000000 0.2676196), wk = 0.0030581 k( 91) = ( 0.7257410 0.5000000 0.2742591), wk = 0.0030581 k( 92) = ( 0.7191015 0.5000000 0.2808985), wk = 0.0030581 k( 93) = ( 0.7124621 0.5000000 0.2875379), wk = 0.0030581 k( 94) = ( 0.7058226 0.5000000 0.2941774), wk = 0.0030581 k( 95) = ( 0.6991832 0.5000000 0.3008168), wk = 0.0030581 k( 96) = ( 0.6925438 0.5000000 0.3074562), wk = 0.0030581 k( 97) = ( 0.6859043 0.5000000 0.3140957), wk = 0.0030581 k( 98) = ( 0.6792649 0.5000000 0.3207351), wk = 0.0030581 k( 99) = ( 0.6726254 0.5000000 0.3273746), wk = 0.0030581 k( 100) = ( 0.6659860 0.5000000 0.3340140), wk = 0.0030581 k( 101) = ( 0.6593465 0.5000000 0.3406535), wk = 0.0030581 k( 102) = ( 0.6527071 0.5000000 0.3472929), wk = 0.0030581 k( 103) = ( 0.6460677 0.5000000 0.3539323), wk = 0.0030581 k( 104) = ( 0.6394282 0.5000000 0.3605718), wk = 0.0030581 k( 105) = ( 0.6327888 0.5000000 0.3672112), wk = 0.0030581 k( 106) = ( 0.6261494 0.5000000 0.3738506), wk = 0.0030581 k( 107) = ( 0.6195099 0.5000000 0.3804901), wk = 0.0030581 k( 108) = ( 0.6128705 0.5000000 0.3871295), wk = 0.0030581 k( 109) = ( 0.6062310 0.5000000 0.3937690), wk = 0.0030581 k( 110) = ( 0.5995916 0.5000000 0.4004084), wk = 0.0030581 k( 111) = ( 0.5929522 0.5000000 0.4070478), wk = 0.0030581 k( 112) = ( 0.5863127 0.5000000 0.4136873), wk = 0.0030581 k( 113) = ( 0.5796733 0.5000000 0.4203267), wk = 0.0030581 k( 114) = ( 0.5730338 0.5000000 0.4269662), wk = 0.0030581 k( 115) = ( 0.5663944 0.5000000 0.4336056), wk = 0.0030581 k( 116) = ( 0.5597550 0.5000000 0.4402450), wk = 0.0030581 k( 117) = ( 0.5531155 0.5000000 0.4468845), wk = 0.0030581 k( 118) = ( 0.5464761 0.5000000 0.4535239), wk = 0.0030581 k( 119) = ( 0.5398366 0.5000000 0.4601634), wk = 0.0030581 k( 120) = ( 0.5331972 0.5000000 0.4668028), wk = 0.0030581 k( 121) = ( 0.5265578 0.5000000 0.4734422), wk = 0.0030581 k( 122) = ( 0.5199183 0.5000000 0.4800817), wk = 0.0030581 k( 123) = ( 0.5132789 0.5000000 0.4867211), wk = 0.0030581 k( 124) = ( 0.5066394 0.5000000 0.4933606), wk = 0.0030581 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 127) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0030581 k( 128) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0030581 k( 129) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0030581 k( 130) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0030581 k( 131) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0030581 k( 132) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0030581 k( 133) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0030581 k( 134) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0030581 k( 135) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0030581 k( 136) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0030581 k( 137) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0030581 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0030581 k( 139) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0030581 k( 140) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0030581 k( 141) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0030581 k( 142) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0030581 k( 143) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0030581 k( 144) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0030581 k( 145) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0030581 k( 146) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 147) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0030581 k( 148) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0030581 k( 149) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0030581 k( 150) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0030581 k( 151) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0030581 k( 152) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0030581 k( 153) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0030581 k( 154) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0030581 k( 155) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0030581 k( 156) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0030581 k( 157) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0030581 k( 158) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0030581 k( 159) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0030581 k( 160) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0030581 k( 161) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0030581 k( 162) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0030581 k( 163) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0030581 k( 164) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0030581 k( 165) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0030581 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 168) = ( 0.0066162 0.0000000 -0.0066162), wk = 0.0030581 k( 169) = ( 0.0132324 0.0000000 -0.0132324), wk = 0.0030581 k( 170) = ( 0.0198486 -0.0000000 -0.0198486), wk = 0.0030581 k( 171) = ( 0.0264648 0.0000000 -0.0264648), wk = 0.0030581 k( 172) = ( 0.0330810 -0.0000000 -0.0330810), wk = 0.0030581 k( 173) = ( 0.0396973 -0.0000000 -0.0396972), wk = 0.0030581 k( 174) = ( 0.0463135 0.0000000 -0.0463135), wk = 0.0030581 k( 175) = ( 0.0529297 -0.0000000 -0.0529297), wk = 0.0030581 k( 176) = ( 0.0595459 -0.0000000 -0.0595459), wk = 0.0030581 k( 177) = ( 0.0661621 -0.0000000 -0.0661621), wk = 0.0030581 k( 178) = ( 0.0727783 -0.0000000 -0.0727783), wk = 0.0030581 k( 179) = ( 0.0793945 0.0000000 -0.0793945), wk = 0.0030581 k( 180) = ( 0.0860107 -0.0000000 -0.0860107), wk = 0.0030581 k( 181) = ( 0.0926269 0.0000000 -0.0926269), wk = 0.0030581 k( 182) = ( 0.0992431 -0.0000000 -0.0992431), wk = 0.0030581 k( 183) = ( 0.1058593 -0.0000000 -0.1058593), wk = 0.0030581 k( 184) = ( 0.1124755 -0.0000000 -0.1124755), wk = 0.0030581 k( 185) = ( 0.1190918 -0.0000000 -0.1190918), wk = 0.0030581 k( 186) = ( 0.1257080 -0.0000000 -0.1257080), wk = 0.0030581 k( 187) = ( 0.1323242 -0.0000000 -0.1323242), wk = 0.0030581 k( 188) = ( 0.1389404 -0.0000000 -0.1389404), wk = 0.0030581 k( 189) = ( 0.1455566 -0.0000000 -0.1455566), wk = 0.0030581 k( 190) = ( 0.1521728 -0.0000000 -0.1521728), wk = 0.0030581 k( 191) = ( 0.1587890 -0.0000000 -0.1587890), wk = 0.0030581 k( 192) = ( 0.1654052 -0.0000000 -0.1654052), wk = 0.0030581 k( 193) = ( 0.1720214 0.0000000 -0.1720214), wk = 0.0030581 k( 194) = ( 0.1786376 0.0000000 -0.1786376), wk = 0.0030581 k( 195) = ( 0.1852538 -0.0000000 -0.1852538), wk = 0.0030581 k( 196) = ( 0.1918701 -0.0000000 -0.1918701), wk = 0.0030581 k( 197) = ( 0.1984863 0.0000000 -0.1984863), wk = 0.0030581 k( 198) = ( 0.2051025 0.0000000 -0.2051025), wk = 0.0030581 k( 199) = ( 0.2117187 -0.0000000 -0.2117187), wk = 0.0030581 k( 200) = ( 0.2183349 -0.0000000 -0.2183349), wk = 0.0030581 k( 201) = ( 0.2249511 -0.0000000 -0.2249511), wk = 0.0030581 k( 202) = ( 0.2315673 0.0000000 -0.2315673), wk = 0.0030581 k( 203) = ( 0.2381835 -0.0000000 -0.2381835), wk = 0.0030581 k( 204) = ( 0.2447997 -0.0000000 -0.2447997), wk = 0.0030581 k( 205) = ( 0.2514159 -0.0000000 -0.2514159), wk = 0.0030581 k( 206) = ( 0.2580322 -0.0000000 -0.2580321), wk = 0.0030581 k( 207) = ( 0.2646483 -0.0000000 -0.2646483), wk = 0.0030581 k( 208) = ( 0.2712646 -0.0000000 -0.2712646), wk = 0.0030581 k( 209) = ( 0.2778808 -0.0000000 -0.2778808), wk = 0.0030581 k( 210) = ( 0.2844970 -0.0000000 -0.2844970), wk = 0.0030581 k( 211) = ( 0.2911132 0.0000000 -0.2911132), wk = 0.0030581 k( 212) = ( 0.2977294 0.0000000 -0.2977294), wk = 0.0030581 k( 213) = ( 0.3043456 -0.0000000 -0.3043456), wk = 0.0030581 k( 214) = ( 0.3109618 -0.0000000 -0.3109618), wk = 0.0030581 k( 215) = ( 0.3175780 -0.0000000 -0.3175780), wk = 0.0030581 k( 216) = ( 0.3241942 0.0000000 -0.3241942), wk = 0.0030581 k( 217) = ( 0.3308104 -0.0000000 -0.3308104), wk = 0.0030581 k( 218) = ( 0.3374266 0.0000000 -0.3374266), wk = 0.0030581 k( 219) = ( 0.3440429 0.0000000 -0.3440429), wk = 0.0030581 k( 220) = ( 0.3506591 -0.0000000 -0.3506591), wk = 0.0030581 k( 221) = ( 0.3572753 0.0000000 -0.3572753), wk = 0.0030581 k( 222) = ( 0.3638915 0.0000000 -0.3638915), wk = 0.0030581 k( 223) = ( 0.6361085 0.3638915 0.0000000), wk = 0.0030581 k( 224) = ( 0.6296272 0.3703728 0.0000000), wk = 0.0030581 k( 225) = ( 0.6231458 0.3768542 0.0000000), wk = 0.0030581 k( 226) = ( 0.6166644 0.3833356 0.0000000), wk = 0.0030581 k( 227) = ( 0.6101831 0.3898169 0.0000000), wk = 0.0030581 k( 228) = ( 0.6037017 0.3962983 0.0000000), wk = 0.0030581 k( 229) = ( 0.5972204 0.4027796 0.0000000), wk = 0.0030581 k( 230) = ( 0.5907390 0.4092610 0.0000000), wk = 0.0030581 k( 231) = ( 0.5842576 0.4157423 0.0000000), wk = 0.0030581 k( 232) = ( 0.5777763 0.4222237 0.0000000), wk = 0.0030581 k( 233) = ( 0.5712949 0.4287051 -0.0000000), wk = 0.0030581 k( 234) = ( 0.5648136 0.4351864 -0.0000000), wk = 0.0030581 k( 235) = ( 0.5583322 0.4416678 -0.0000000), wk = 0.0030581 k( 236) = ( 0.5518509 0.4481491 -0.0000000), wk = 0.0030581 k( 237) = ( 0.5453695 0.4546305 0.0000000), wk = 0.0030581 k( 238) = ( 0.5388882 0.4611118 0.0000000), wk = 0.0030581 k( 239) = ( 0.5324068 0.4675932 0.0000000), wk = 0.0030581 k( 240) = ( 0.5259254 0.4740746 -0.0000000), wk = 0.0030581 k( 241) = ( 0.5194441 0.4805559 -0.0000000), wk = 0.0030581 k( 242) = ( 0.5129627 0.4870373 0.0000000), wk = 0.0030581 k( 243) = ( 0.5064814 0.4935186 0.0000000), wk = 0.0030581 k( 244) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030581 k( 245) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030581 k( 246) = ( 0.5085068 0.5085068 0.0142364), wk = 0.0030581 k( 247) = ( 0.5170136 0.5170136 0.0284729), wk = 0.0030581 k( 248) = ( 0.5255203 0.5255203 0.0427093), wk = 0.0030581 k( 249) = ( 0.5340271 0.5340271 0.0569457), wk = 0.0030581 k( 250) = ( 0.5425339 0.5425339 0.0711822), wk = 0.0030581 k( 251) = ( 0.5510407 0.5510407 0.0854186), wk = 0.0030581 k( 252) = ( 0.5595475 0.5595475 0.0996550), wk = 0.0030581 k( 253) = ( 0.5680543 0.5680543 0.1138915), wk = 0.0030581 k( 254) = ( 0.5765610 0.5765610 0.1281279), wk = 0.0030581 k( 255) = ( 0.5850678 0.5850678 0.1423644), wk = 0.0030581 k( 256) = ( 0.5935746 0.5935746 0.1566008), wk = 0.0030581 k( 257) = ( 0.6020814 0.6020814 0.1708372), wk = 0.0030581 k( 258) = ( 0.6105882 0.6105882 0.1850737), wk = 0.0030581 k( 259) = ( 0.6190950 0.6190949 0.1993101), wk = 0.0030581 k( 260) = ( 0.6276017 0.6276017 0.2135465), wk = 0.0030581 k( 261) = ( 0.6361085 0.6361085 0.2277830), wk = 0.0030581 k( 262) = ( 0.6361085 0.6361085 0.2277830), wk = 0.0030581 k( 263) = ( 0.6323277 0.6323277 0.2353446), wk = 0.0030581 k( 264) = ( 0.6285469 0.6285469 0.2429061), wk = 0.0030581 k( 265) = ( 0.6247661 0.6247661 0.2504677), wk = 0.0030581 k( 266) = ( 0.6209853 0.6209853 0.2580293), wk = 0.0030581 k( 267) = ( 0.6172045 0.6172045 0.2655909), wk = 0.0030581 k( 268) = ( 0.6134238 0.6134238 0.2731525), wk = 0.0030581 k( 269) = ( 0.6096430 0.6096430 0.2807141), wk = 0.0030581 k( 270) = ( 0.6058622 0.6058622 0.2882757), wk = 0.0030581 k( 271) = ( 0.6020814 0.6020814 0.2958372), wk = 0.0030581 k( 272) = ( 0.5983006 0.5983006 0.3033988), wk = 0.0030581 k( 273) = ( 0.5945198 0.5945198 0.3109604), wk = 0.0030581 k( 274) = ( 0.5907390 0.5907390 0.3185220), wk = 0.0030581 k( 275) = ( 0.5869582 0.5869582 0.3260836), wk = 0.0030581 k( 276) = ( 0.5831774 0.5831774 0.3336452), wk = 0.0030581 k( 277) = ( 0.5793966 0.5793966 0.3412067), wk = 0.0030581 k( 278) = ( 0.5756158 0.5756158 0.3487683), wk = 0.0030581 k( 279) = ( 0.5718351 0.5718350 0.3563299), wk = 0.0030581 k( 280) = ( 0.5680543 0.5680543 0.3638915), wk = 0.0030581 k( 281) = ( 0.5642735 0.5642735 0.3714531), wk = 0.0030581 k( 282) = ( 0.5604927 0.5604927 0.3790147), wk = 0.0030581 k( 283) = ( 0.5567119 0.5567119 0.3865762), wk = 0.0030581 k( 284) = ( 0.5529311 0.5529311 0.3941378), wk = 0.0030581 k( 285) = ( 0.5491503 0.5491503 0.4016994), wk = 0.0030581 k( 286) = ( 0.5453695 0.5453695 0.4092610), wk = 0.0030581 k( 287) = ( 0.5415887 0.5415887 0.4168226), wk = 0.0030581 k( 288) = ( 0.5378079 0.5378079 0.4243842), wk = 0.0030581 k( 289) = ( 0.5340271 0.5340271 0.4319457), wk = 0.0030581 k( 290) = ( 0.5302463 0.5302463 0.4395073), wk = 0.0030581 k( 291) = ( 0.5264655 0.5264655 0.4470689), wk = 0.0030581 k( 292) = ( 0.5226848 0.5226847 0.4546305), wk = 0.0030581 k( 293) = ( 0.5189040 0.5189040 0.4621921), wk = 0.0030581 k( 294) = ( 0.5151232 0.5151232 0.4697537), wk = 0.0030581 k( 295) = ( 0.5113424 0.5113424 0.4773152), wk = 0.0030581 k( 296) = ( 0.5075616 0.5075616 0.4848768), wk = 0.0030581 k( 297) = ( 0.5037808 0.5037808 0.4924384), wk = 0.0030581 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 299) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030581 k( 300) = ( 0.5097220 0.0129961 0.0129961), wk = 0.0030581 k( 301) = ( 0.5194441 0.0259922 0.0259923), wk = 0.0030581 k( 302) = ( 0.5291661 0.0389884 0.0389884), wk = 0.0030581 k( 303) = ( 0.5388882 0.0519845 0.0519845), wk = 0.0030581 k( 304) = ( 0.5486102 0.0649806 0.0649806), wk = 0.0030581 k( 305) = ( 0.5583322 0.0779767 0.0779768), wk = 0.0030581 k( 306) = ( 0.5680543 0.0909729 0.0909729), wk = 0.0030581 k( 307) = ( 0.5777763 0.1039690 0.1039690), wk = 0.0030581 k( 308) = ( 0.5874983 0.1169651 0.1169651), wk = 0.0030581 k( 309) = ( 0.5972204 0.1299612 0.1299613), wk = 0.0030581 k( 310) = ( 0.6069424 0.1429574 0.1429574), wk = 0.0030581 k( 311) = ( 0.6166644 0.1559535 0.1559535), wk = 0.0030581 k( 312) = ( 0.6263865 0.1689496 0.1689496), wk = 0.0030581 k( 313) = ( 0.6361085 0.1819457 0.1819457), wk = 0.0030581 k( 314) = ( 0.6458306 0.1949419 0.1949419), wk = 0.0030581 k( 315) = ( 0.6555526 0.2079380 0.2079380), wk = 0.0030581 k( 316) = ( 0.6652746 0.2209341 0.2209341), wk = 0.0030581 k( 317) = ( 0.6749967 0.2339302 0.2339302), wk = 0.0030581 k( 318) = ( 0.6847187 0.2469264 0.2469264), wk = 0.0030581 k( 319) = ( 0.6944407 0.2599225 0.2599225), wk = 0.0030581 k( 320) = ( 0.7041628 0.2729186 0.2729186), wk = 0.0030581 k( 321) = ( 0.7138848 0.2859147 0.2859147), wk = 0.0030581 k( 322) = ( 0.7236068 0.2989109 0.2989109), wk = 0.0030581 k( 323) = ( 0.7333289 0.3119070 0.3119070), wk = 0.0030581 k( 324) = ( 0.7430509 0.3249031 0.3249031), wk = 0.0030581 k( 325) = ( 0.7527729 0.3378992 0.3378992), wk = 0.0030581 k( 326) = ( 0.7624950 0.3508954 0.3508954), wk = 0.0030581 k( 327) = ( 0.7722170 0.3638915 0.3638915), wk = 0.0030581 Dense grid: 13133 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10149 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 74, 20) NL pseudopotentials 0.04 Mb ( 37, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 365) G-vector shells 0.00 Mb ( 311) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 74, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.04 Mb ( 68, 2, 20) The potential is recalculated from file : ./Te.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.3 secs Computing kpt #: 9 total cpu time spent up to now is 2.4 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.7 secs Computing kpt #: 13 total cpu time spent up to now is 2.8 secs Computing kpt #: 14 total cpu time spent up to now is 2.9 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 3.0 secs Computing kpt #: 17 total cpu time spent up to now is 3.1 secs Computing kpt #: 18 total cpu time spent up to now is 3.2 secs Computing kpt #: 19 total cpu time spent up to now is 3.3 secs Computing kpt #: 20 total cpu time spent up to now is 3.4 secs Computing kpt #: 21 total cpu time spent up to now is 3.4 secs Computing kpt #: 22 total cpu time spent up to now is 3.5 secs Computing kpt #: 23 total cpu time spent up to now is 3.6 secs Computing kpt #: 24 total cpu time spent up to now is 3.7 secs Computing kpt #: 25 total cpu time spent up to now is 3.8 secs Computing kpt #: 26 total cpu time spent up to now is 3.8 secs Computing kpt #: 27 total cpu time spent up to now is 3.9 secs Computing kpt #: 28 total cpu time spent up to now is 4.0 secs Computing kpt #: 29 total cpu time spent up to now is 4.1 secs Computing kpt #: 30 total cpu time spent up to now is 4.2 secs Computing kpt #: 31 total cpu time spent up to now is 4.2 secs Computing kpt #: 32 total cpu time spent up to now is 4.3 secs Computing kpt #: 33 total cpu time spent up to now is 4.4 secs Computing kpt #: 34 total cpu time spent up to now is 4.5 secs Computing kpt #: 35 total cpu time spent up to now is 4.6 secs Computing kpt #: 36 total cpu time spent up to now is 4.6 secs Computing kpt #: 37 total cpu time spent up to now is 4.7 secs Computing kpt #: 38 total cpu time spent up to now is 4.8 secs Computing kpt #: 39 total cpu time spent up to now is 4.9 secs Computing kpt #: 40 total cpu time spent up to now is 5.0 secs Computing kpt #: 41 total cpu time spent up to now is 5.1 secs Computing kpt #: 42 total cpu time spent up to now is 5.2 secs Computing kpt #: 43 total cpu time spent up to now is 5.3 secs Computing kpt #: 44 total cpu time spent up to now is 5.3 secs Computing kpt #: 45 total cpu time spent up to now is 5.4 secs Computing kpt #: 46 total cpu time spent up to now is 5.5 secs Computing kpt #: 47 total cpu time spent up to now is 5.6 secs Computing kpt #: 48 total cpu time spent up to now is 5.7 secs Computing kpt #: 49 total cpu time spent up to now is 5.7 secs Computing kpt #: 50 total cpu time spent up to now is 5.8 secs Computing kpt #: 51 total cpu time spent up to now is 5.9 secs Computing kpt #: 52 total cpu time spent up to now is 6.0 secs Computing kpt #: 53 total cpu time spent up to now is 6.1 secs Computing kpt #: 54 total cpu time spent up to now is 6.2 secs Computing kpt #: 55 total cpu time spent up to now is 6.2 secs Computing kpt #: 56 total cpu time spent up to now is 6.3 secs Computing kpt #: 57 total cpu time spent up to now is 6.4 secs Computing kpt #: 58 total cpu time spent up to now is 6.5 secs Computing kpt #: 59 total cpu time spent up to now is 6.6 secs Computing kpt #: 60 total cpu time spent up to now is 6.6 secs Computing kpt #: 61 total cpu time spent up to now is 6.7 secs Computing kpt #: 62 total cpu time spent up to now is 6.8 secs Computing kpt #: 63 total cpu time spent up to now is 6.9 secs Computing kpt #: 64 total cpu time spent up to now is 7.0 secs Computing kpt #: 65 total cpu time spent up to now is 7.1 secs Computing kpt #: 66 total cpu time spent up to now is 7.6 secs Computing kpt #: 67 total cpu time spent up to now is 7.7 secs Computing kpt #: 68 total cpu time spent up to now is 7.7 secs Computing kpt #: 69 total cpu time spent up to now is 7.8 secs Computing kpt #: 70 total cpu time spent up to now is 7.9 secs Computing kpt #: 71 total cpu time spent up to now is 8.0 secs Computing kpt #: 72 total cpu time spent up to now is 8.1 secs Computing kpt #: 73 total cpu time spent up to now is 8.1 secs Computing kpt #: 74 total cpu time spent up to now is 8.2 secs Computing kpt #: 75 total cpu time spent up to now is 8.3 secs Computing kpt #: 76 total cpu time spent up to now is 8.4 secs Computing kpt #: 77 total cpu time spent up to now is 8.4 secs Computing kpt #: 78 total cpu time spent up to now is 8.5 secs Computing kpt #: 79 total cpu time spent up to now is 8.6 secs Computing kpt #: 80 total cpu time spent up to now is 8.7 secs Computing kpt #: 81 total cpu time spent up to now is 8.7 secs Computing kpt #: 82 total cpu time spent up to now is 8.8 secs Computing kpt #: 83 total cpu time spent up to now is 8.9 secs Computing kpt #: 84 total cpu time spent up to now is 9.0 secs Computing kpt #: 85 total cpu time spent up to now is 9.0 secs Computing kpt #: 86 total cpu time spent up to now is 9.1 secs Computing kpt #: 87 total cpu time spent up to now is 9.2 secs Computing kpt #: 88 total cpu time spent up to now is 9.3 secs Computing kpt #: 89 total cpu time spent up to now is 9.3 secs Computing kpt #: 90 total cpu time spent up to now is 9.4 secs Computing kpt #: 91 total cpu time spent up to now is 9.5 secs Computing kpt #: 92 total cpu time spent up to now is 9.5 secs Computing kpt #: 93 total cpu time spent up to now is 9.6 secs Computing kpt #: 94 total cpu time spent up to now is 9.7 secs Computing kpt #: 95 total cpu time spent up to now is 9.8 secs Computing kpt #: 96 total cpu time spent up to now is 9.8 secs Computing kpt #: 97 total cpu time spent up to now is 9.9 secs Computing kpt #: 98 total cpu time spent up to now is 10.0 secs Computing kpt #: 99 total cpu time spent up to now is 10.1 secs Computing kpt #: 100 total cpu time spent up to now is 10.1 secs Computing kpt #: 101 total cpu time spent up to now is 10.2 secs Computing kpt #: 102 total cpu time spent up to now is 10.3 secs Computing kpt #: 103 total cpu time spent up to now is 10.4 secs Computing kpt #: 104 total cpu time spent up to now is 10.4 secs Computing kpt #: 105 total cpu time spent up to now is 10.5 secs Computing kpt #: 106 total cpu time spent up to now is 10.6 secs Computing kpt #: 107 total cpu time spent up to now is 10.7 secs Computing kpt #: 108 total cpu time spent up to now is 10.8 secs Computing kpt #: 109 total cpu time spent up to now is 10.8 secs Computing kpt #: 110 total cpu time spent up to now is 10.9 secs Computing kpt #: 111 total cpu time spent up to now is 11.0 secs Computing kpt #: 112 total cpu time spent up to now is 11.1 secs Computing kpt #: 113 total cpu time spent up to now is 11.2 secs Computing kpt #: 114 total cpu time spent up to now is 11.3 secs Computing kpt #: 115 total cpu time spent up to now is 11.4 secs Computing kpt #: 116 total cpu time spent up to now is 11.5 secs Computing kpt #: 117 total cpu time spent up to now is 11.6 secs Computing kpt #: 118 total cpu time spent up to now is 11.7 secs Computing kpt #: 119 total cpu time spent up to now is 11.8 secs Computing kpt #: 120 total cpu time spent up to now is 11.9 secs Computing kpt #: 121 total cpu time spent up to now is 12.0 secs Computing kpt #: 122 total cpu time spent up to now is 12.1 secs Computing kpt #: 123 total cpu time spent up to now is 12.3 secs Computing kpt #: 124 total cpu time spent up to now is 12.4 secs Computing kpt #: 125 total cpu time spent up to now is 12.6 secs Computing kpt #: 126 total cpu time spent up to now is 12.7 secs Computing kpt #: 127 total cpu time spent up to now is 12.9 secs Computing kpt #: 128 total cpu time spent up to now is 13.0 secs Computing kpt #: 129 total cpu time spent up to now is 13.1 secs Computing kpt #: 130 total cpu time spent up to now is 13.2 secs Computing kpt #: 131 total cpu time spent up to now is 13.4 secs Computing kpt #: 132 total cpu time spent up to now is 13.5 secs Computing kpt #: 133 total cpu time spent up to now is 13.6 secs Computing kpt #: 134 total cpu time spent up to now is 13.7 secs Computing kpt #: 135 total cpu time spent up to now is 13.8 secs Computing kpt #: 136 total cpu time spent up to now is 13.9 secs Computing kpt #: 137 total cpu time spent up to now is 14.0 secs Computing kpt #: 138 total cpu time spent up to now is 14.1 secs Computing kpt #: 139 total cpu time spent up to now is 14.2 secs Computing kpt #: 140 total cpu time spent up to now is 14.3 secs Computing kpt #: 141 total cpu time spent up to now is 14.4 secs Computing kpt #: 142 total cpu time spent up to now is 14.5 secs Computing kpt #: 143 total cpu time spent up to now is 14.6 secs Computing kpt #: 144 total cpu time spent up to now is 14.7 secs Computing kpt #: 145 total cpu time spent up to now is 14.8 secs Computing kpt #: 146 total cpu time spent up to now is 15.0 secs Computing kpt #: 147 total cpu time spent up to now is 15.1 secs Computing kpt #: 148 total cpu time spent up to now is 15.2 secs Computing kpt #: 149 total cpu time spent up to now is 15.3 secs Computing kpt #: 150 total cpu time spent up to now is 15.4 secs Computing kpt #: 151 total cpu time spent up to now is 15.5 secs Computing kpt #: 152 total cpu time spent up to now is 15.6 secs Computing kpt #: 153 total cpu time spent up to now is 15.7 secs Computing kpt #: 154 total cpu time spent up to now is 15.8 secs Computing kpt #: 155 total cpu time spent up to now is 15.9 secs Computing kpt #: 156 total cpu time spent up to now is 16.0 secs Computing kpt #: 157 total cpu time spent up to now is 16.1 secs Computing kpt #: 158 total cpu time spent up to now is 16.2 secs Computing kpt #: 159 total cpu time spent up to now is 16.3 secs Computing kpt #: 160 total cpu time spent up to now is 16.4 secs Computing kpt #: 161 total cpu time spent up to now is 16.5 secs Computing kpt #: 162 total cpu time spent up to now is 16.6 secs Computing kpt #: 163 total cpu time spent up to now is 16.7 secs Computing kpt #: 164 total cpu time spent up to now is 16.8 secs Computing kpt #: 165 total cpu time spent up to now is 16.9 secs Computing kpt #: 166 total cpu time spent up to now is 17.0 secs Computing kpt #: 167 total cpu time spent up to now is 17.1 secs Computing kpt #: 168 total cpu time spent up to now is 17.2 secs Computing kpt #: 169 total cpu time spent up to now is 17.3 secs Computing kpt #: 170 total cpu time spent up to now is 17.3 secs Computing kpt #: 171 total cpu time spent up to now is 17.4 secs Computing kpt #: 172 total cpu time spent up to now is 17.5 secs Computing kpt #: 173 total cpu time spent up to now is 17.6 secs Computing kpt #: 174 total cpu time spent up to now is 17.7 secs Computing kpt #: 175 total cpu time spent up to now is 17.8 secs Computing kpt #: 176 total cpu time spent up to now is 17.9 secs Computing kpt #: 177 total cpu time spent up to now is 17.9 secs Computing kpt #: 178 total cpu time spent up to now is 18.0 secs Computing kpt #: 179 total cpu time spent up to now is 18.1 secs Computing kpt #: 180 total cpu time spent up to now is 18.2 secs Computing kpt #: 181 total cpu time spent up to now is 18.3 secs Computing kpt #: 182 total cpu time spent up to now is 18.4 secs Computing kpt #: 183 total cpu time spent up to now is 18.4 secs Computing kpt #: 184 total cpu time spent up to now is 18.5 secs Computing kpt #: 185 total cpu time spent up to now is 18.6 secs Computing kpt #: 186 total cpu time spent up to now is 18.7 secs Computing kpt #: 187 total cpu time spent up to now is 18.8 secs Computing kpt #: 188 total cpu time spent up to now is 18.8 secs Computing kpt #: 189 total cpu time spent up to now is 18.9 secs Computing kpt #: 190 total cpu time spent up to now is 19.0 secs Computing kpt #: 191 total cpu time spent up to now is 19.1 secs Computing kpt #: 192 total cpu time spent up to now is 19.1 secs Computing kpt #: 193 total cpu time spent up to now is 19.2 secs Computing kpt #: 194 total cpu time spent up to now is 19.3 secs Computing kpt #: 195 total cpu time spent up to now is 19.4 secs Computing kpt #: 196 total cpu time spent up to now is 19.4 secs Computing kpt #: 197 total cpu time spent up to now is 19.5 secs Computing kpt #: 198 total cpu time spent up to now is 19.6 secs Computing kpt #: 199 total cpu time spent up to now is 19.7 secs Computing kpt #: 200 total cpu time spent up to now is 19.7 secs Computing kpt #: 201 total cpu time spent up to now is 19.8 secs Computing kpt #: 202 total cpu time spent up to now is 19.9 secs Computing kpt #: 203 total cpu time spent up to now is 20.0 secs Computing kpt #: 204 total cpu time spent up to now is 20.1 secs Computing kpt #: 205 total cpu time spent up to now is 20.1 secs Computing kpt #: 206 total cpu time spent up to now is 20.2 secs Computing kpt #: 207 total cpu time spent up to now is 20.3 secs Computing kpt #: 208 total cpu time spent up to now is 20.4 secs Computing kpt #: 209 total cpu time spent up to now is 20.4 secs Computing kpt #: 210 total cpu time spent up to now is 20.5 secs Computing kpt #: 211 total cpu time spent up to now is 20.6 secs Computing kpt #: 212 total cpu time spent up to now is 20.7 secs Computing kpt #: 213 total cpu time spent up to now is 20.8 secs Computing kpt #: 214 total cpu time spent up to now is 20.9 secs Computing kpt #: 215 total cpu time spent up to now is 21.0 secs Computing kpt #: 216 total cpu time spent up to now is 21.1 secs Computing kpt #: 217 total cpu time spent up to now is 21.1 secs Computing kpt #: 218 total cpu time spent up to now is 21.2 secs Computing kpt #: 219 total cpu time spent up to now is 21.3 secs Computing kpt #: 220 total cpu time spent up to now is 21.4 secs Computing kpt #: 221 total cpu time spent up to now is 21.5 secs Computing kpt #: 222 total cpu time spent up to now is 21.6 secs Computing kpt #: 223 total cpu time spent up to now is 21.6 secs Computing kpt #: 224 total cpu time spent up to now is 21.7 secs Computing kpt #: 225 total cpu time spent up to now is 21.8 secs Computing kpt #: 226 total cpu time spent up to now is 21.9 secs Computing kpt #: 227 total cpu time spent up to now is 22.0 secs Computing kpt #: 228 total cpu time spent up to now is 22.0 secs Computing kpt #: 229 total cpu time spent up to now is 22.1 secs Computing kpt #: 230 total cpu time spent up to now is 22.2 secs Computing kpt #: 231 total cpu time spent up to now is 22.3 secs Computing kpt #: 232 total cpu time spent up to now is 22.4 secs Computing kpt #: 233 total cpu time spent up to now is 22.5 secs Computing kpt #: 234 total cpu time spent up to now is 22.6 secs Computing kpt #: 235 total cpu time spent up to now is 22.7 secs Computing kpt #: 236 total cpu time spent up to now is 22.8 secs Computing kpt #: 237 total cpu time spent up to now is 22.9 secs Computing kpt #: 238 total cpu time spent up to now is 23.0 secs Computing kpt #: 239 total cpu time spent up to now is 23.1 secs Computing kpt #: 240 total cpu time spent up to now is 23.2 secs Computing kpt #: 241 total cpu time spent up to now is 23.3 secs Computing kpt #: 242 total cpu time spent up to now is 23.4 secs Computing kpt #: 243 total cpu time spent up to now is 23.4 secs Computing kpt #: 244 total cpu time spent up to now is 23.5 secs Computing kpt #: 245 total cpu time spent up to now is 23.6 secs Computing kpt #: 246 total cpu time spent up to now is 23.7 secs Computing kpt #: 247 total cpu time spent up to now is 23.8 secs Computing kpt #: 248 total cpu time spent up to now is 23.9 secs Computing kpt #: 249 total cpu time spent up to now is 24.0 secs Computing kpt #: 250 total cpu time spent up to now is 24.1 secs Computing kpt #: 251 total cpu time spent up to now is 24.2 secs Computing kpt #: 252 total cpu time spent up to now is 24.4 secs Computing kpt #: 253 total cpu time spent up to now is 24.5 secs Computing kpt #: 254 total cpu time spent up to now is 24.6 secs Computing kpt #: 255 total cpu time spent up to now is 24.6 secs Computing kpt #: 256 total cpu time spent up to now is 24.7 secs Computing kpt #: 257 total cpu time spent up to now is 24.8 secs Computing kpt #: 258 total cpu time spent up to now is 24.9 secs Computing kpt #: 259 total cpu time spent up to now is 25.0 secs Computing kpt #: 260 total cpu time spent up to now is 25.1 secs Computing kpt #: 261 total cpu time spent up to now is 25.2 secs Computing kpt #: 262 total cpu time spent up to now is 25.2 secs Computing kpt #: 263 total cpu time spent up to now is 25.3 secs Computing kpt #: 264 total cpu time spent up to now is 25.4 secs Computing kpt #: 265 total cpu time spent up to now is 25.5 secs Computing kpt #: 266 total cpu time spent up to now is 25.6 secs Computing kpt #: 267 total cpu time spent up to now is 25.6 secs Computing kpt #: 268 total cpu time spent up to now is 25.7 secs Computing kpt #: 269 total cpu time spent up to now is 25.8 secs Computing kpt #: 270 total cpu time spent up to now is 25.9 secs Computing kpt #: 271 total cpu time spent up to now is 26.0 secs Computing kpt #: 272 total cpu time spent up to now is 26.0 secs Computing kpt #: 273 total cpu time spent up to now is 26.1 secs Computing kpt #: 274 total cpu time spent up to now is 26.2 secs Computing kpt #: 275 total cpu time spent up to now is 26.3 secs Computing kpt #: 276 total cpu time spent up to now is 26.4 secs Computing kpt #: 277 total cpu time spent up to now is 26.5 secs Computing kpt #: 278 total cpu time spent up to now is 26.6 secs Computing kpt #: 279 total cpu time spent up to now is 26.7 secs Computing kpt #: 280 total cpu time spent up to now is 26.7 secs Computing kpt #: 281 total cpu time spent up to now is 26.8 secs Computing kpt #: 282 total cpu time spent up to now is 26.9 secs Computing kpt #: 283 total cpu time spent up to now is 27.0 secs Computing kpt #: 284 total cpu time spent up to now is 27.1 secs Computing kpt #: 285 total cpu time spent up to now is 27.2 secs Computing kpt #: 286 total cpu time spent up to now is 27.3 secs Computing kpt #: 287 total cpu time spent up to now is 27.4 secs Computing kpt #: 288 total cpu time spent up to now is 27.5 secs Computing kpt #: 289 total cpu time spent up to now is 27.6 secs Computing kpt #: 290 total cpu time spent up to now is 27.7 secs Computing kpt #: 291 total cpu time spent up to now is 27.8 secs Computing kpt #: 292 total cpu time spent up to now is 27.9 secs Computing kpt #: 293 total cpu time spent up to now is 28.1 secs Computing kpt #: 294 total cpu time spent up to now is 28.2 secs Computing kpt #: 295 total cpu time spent up to now is 28.3 secs Computing kpt #: 296 total cpu time spent up to now is 28.4 secs Computing kpt #: 297 total cpu time spent up to now is 28.6 secs Computing kpt #: 298 total cpu time spent up to now is 28.7 secs Computing kpt #: 299 total cpu time spent up to now is 28.8 secs Computing kpt #: 300 total cpu time spent up to now is 28.9 secs Computing kpt #: 301 total cpu time spent up to now is 29.0 secs Computing kpt #: 302 total cpu time spent up to now is 29.1 secs Computing kpt #: 303 total cpu time spent up to now is 29.1 secs Computing kpt #: 304 total cpu time spent up to now is 29.2 secs Computing kpt #: 305 total cpu time spent up to now is 29.3 secs Computing kpt #: 306 total cpu time spent up to now is 29.4 secs Computing kpt #: 307 total cpu time spent up to now is 29.5 secs Computing kpt #: 308 total cpu time spent up to now is 29.6 secs Computing kpt #: 309 total cpu time spent up to now is 29.6 secs Computing kpt #: 310 total cpu time spent up to now is 29.7 secs Computing kpt #: 311 total cpu time spent up to now is 29.8 secs Computing kpt #: 312 total cpu time spent up to now is 29.9 secs Computing kpt #: 313 total cpu time spent up to now is 30.0 secs Computing kpt #: 314 total cpu time spent up to now is 30.0 secs Computing kpt #: 315 total cpu time spent up to now is 30.1 secs Computing kpt #: 316 total cpu time spent up to now is 30.2 secs Computing kpt #: 317 total cpu time spent up to now is 30.3 secs Computing kpt #: 318 total cpu time spent up to now is 30.4 secs Computing kpt #: 319 total cpu time spent up to now is 30.4 secs Computing kpt #: 320 total cpu time spent up to now is 30.5 secs Computing kpt #: 321 total cpu time spent up to now is 30.6 secs Computing kpt #: 322 total cpu time spent up to now is 30.7 secs Computing kpt #: 323 total cpu time spent up to now is 30.8 secs Computing kpt #: 324 total cpu time spent up to now is 30.8 secs Computing kpt #: 325 total cpu time spent up to now is 30.9 secs Computing kpt #: 326 total cpu time spent up to now is 31.0 secs Computing kpt #: 327 total cpu time spent up to now is 31.1 secs ethr = 8.33E-08, avg # of iterations = 18.6 total cpu time spent up to now is 31.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev): -7.1169 -7.1169 -0.7154 -0.7154 3.3771 3.3771 4.2390 4.2390 4.5797 4.5797 7.3425 7.3425 8.2440 8.2440 8.6250 8.6250 12.3742 12.3742 12.5011 12.5011 k = 0.0109-0.0081-0.0055 ( 1241 PWs) bands (ev): -7.1157 -7.1157 -0.7184 -0.7184 3.3777 3.3777 4.2385 4.2385 4.5781 4.5781 7.3433 7.3433 8.2431 8.2431 8.6221 8.6221 12.3668 12.3668 12.4950 12.4950 k = 0.0217-0.0162-0.0109 ( 1241 PWs) bands (ev): -7.1121 -7.1121 -0.7276 -0.7276 3.3795 3.3795 4.2371 4.2371 4.5731 4.5731 7.3456 7.3456 8.2404 8.2404 8.6133 8.6133 12.3437 12.3437 12.4749 12.4749 k = 0.0326-0.0243-0.0164 ( 1242 PWs) bands (ev): -7.1060 -7.1060 -0.7429 -0.7429 3.3824 3.3824 4.2348 4.2348 4.5649 4.5649 7.3489 7.3489 8.2359 8.2359 8.5990 8.5990 12.3030 12.3030 12.4413 12.4413 k = 0.0435-0.0324-0.0219 ( 1244 PWs) bands (ev): -7.0975 -7.0975 -0.7642 -0.7642 3.3862 3.3862 4.2317 4.2317 4.5540 4.5540 7.3526 7.3526 8.2297 8.2297 8.5794 8.5794 12.2451 12.2451 12.4012 12.4012 k = 0.0543-0.0405-0.0273 ( 1246 PWs) bands (ev): -7.0866 -7.0866 -0.7914 -0.7914 3.3909 3.3909 4.2278 4.2278 4.5406 4.5406 7.3560 7.3560 8.2217 8.2217 8.5551 8.5551 12.1745 12.1745 12.3588 12.3588 k = 0.0652-0.0486-0.0328 ( 1250 PWs) bands (ev): -7.0732 -7.0732 -0.8243 -0.8243 3.3963 3.3963 4.2232 4.2232 4.5253 4.5253 7.3580 7.3580 8.2119 8.2119 8.5267 8.5267 12.0972 12.0972 12.3156 12.3156 k = 0.0761-0.0567-0.0383 ( 1251 PWs) bands (ev): -7.0575 -7.0575 -0.8630 -0.8630 3.4022 3.4022 4.2180 4.2180 4.5087 4.5087 7.3576 7.3576 8.2001 8.2001 8.4950 8.4950 12.0186 12.0186 12.2722 12.2722 k = 0.0870-0.0648-0.0437 ( 1256 PWs) bands (ev): -7.0393 -7.0393 -0.9071 -0.9071 3.4082 3.4082 4.2122 4.2122 4.4914 4.4914 7.3539 7.3539 8.1860 8.1860 8.4606 8.4606 11.9427 11.9427 12.2294 12.2294 k = 0.0978-0.0729-0.0492 ( 1257 PWs) bands (ev): -7.0187 -7.0187 -0.9565 -0.9565 3.4142 3.4142 4.2058 4.2058 4.4741 4.4741 7.3459 7.3459 8.1691 8.1691 8.4246 8.4246 11.8722 11.8722 12.1882 12.1882 k = 0.1087-0.0810-0.0547 ( 1256 PWs) bands (ev): -6.9958 -6.9958 -1.0110 -1.0110 3.4199 3.4199 4.1988 4.1988 4.4576 4.4576 7.3328 7.3328 8.1488 8.1488 8.3876 8.3876 11.8095 11.8095 12.1493 12.1493 k = 0.1196-0.0891-0.0601 ( 1258 PWs) bands (ev): -6.9704 -6.9704 -1.0705 -1.0705 3.4251 3.4251 4.1909 4.1909 4.4428 4.4428 7.3142 7.3142 8.1244 8.1244 8.3505 8.3505 11.7561 11.7561 12.1138 12.1138 k = 0.1304-0.0972-0.0656 ( 1259 PWs) bands (ev): -6.9427 -6.9427 -1.1346 -1.1346 3.4296 3.4296 4.1818 4.1818 4.4304 4.4304 7.2899 7.2899 8.0951 8.0951 8.3136 8.3136 11.7135 11.7135 12.0822 12.0822 k = 0.1413-0.1053-0.0711 ( 1258 PWs) bands (ev): -6.9126 -6.9126 -1.2031 -1.2031 3.4332 3.4332 4.1713 4.1713 4.4214 4.4214 7.2597 7.2597 8.0608 8.0608 8.2771 8.2771 11.6825 11.6825 12.0555 12.0555 k = 0.1522-0.1134-0.0765 ( 1258 PWs) bands (ev): -6.8802 -6.8802 -1.2758 -1.2758 3.4358 3.4358 4.1592 4.1592 4.4163 4.4163 7.2240 7.2240 8.0215 8.0215 8.2404 8.2404 11.6635 11.6635 12.0343 12.0343 k = 0.1630-0.1215-0.0820 ( 1254 PWs) bands (ev): -6.8454 -6.8454 -1.3525 -1.3525 3.4373 3.4373 4.1453 4.1453 4.4157 4.4157 7.1831 7.1831 7.9778 7.9778 8.2028 8.2028 11.6565 11.6565 12.0195 12.0195 k = 0.1739-0.1296-0.0875 ( 1256 PWs) bands (ev): -6.8084 -6.8084 -1.4328 -1.4328 3.4378 3.4378 4.1295 4.1295 4.4197 4.4197 7.1375 7.1375 7.9303 7.9303 8.1633 8.1633 11.6611 11.6611 12.0122 12.0122 k = 0.1848-0.1377-0.0929 ( 1256 PWs) bands (ev): -6.7690 -6.7690 -1.5166 -1.5166 3.4374 3.4374 4.1123 4.1123 4.4282 4.4282 7.0879 7.0879 7.8796 7.8796 8.1214 8.1214 11.6761 11.6761 12.0139 12.0139 k = 0.1957-0.1458-0.0984 ( 1255 PWs) bands (ev): -6.7273 -6.7273 -1.6035 -1.6035 3.4361 3.4361 4.0937 4.0937 4.4411 4.4411 7.0349 7.0349 7.8264 7.8264 8.0767 8.0767 11.6996 11.6996 12.0261 12.0261 k = 0.2065-0.1539-0.1039 ( 1258 PWs) bands (ev): -6.6834 -6.6834 -1.6934 -1.6934 3.4341 3.4341 4.0742 4.0742 4.4579 4.4579 6.9789 6.9789 7.7710 7.7710 8.0291 8.0291 11.7291 11.7291 12.0511 12.0511 k = 0.2174-0.1620-0.1093 ( 1258 PWs) bands (ev): -6.6373 -6.6373 -1.7859 -1.7859 3.4317 3.4317 4.0540 4.0540 4.4784 4.4784 6.9207 6.9207 7.7138 7.7138 7.9789 7.9789 11.7620 11.7620 12.0909 12.0909 k = 0.2283-0.1701-0.1148 ( 1258 PWs) bands (ev): -6.5890 -6.5890 -1.8808 -1.8808 3.4289 3.4289 4.0334 4.0334 4.5020 4.5020 6.8606 6.8606 7.6548 7.6548 7.9264 7.9264 11.7965 11.7965 12.1468 12.1468 k = 0.2391-0.1782-0.1203 ( 1252 PWs) bands (ev): -6.5384 -6.5384 -1.9779 -1.9779 3.4261 3.4261 4.0126 4.0126 4.5285 4.5285 6.7994 6.7994 7.5943 7.5943 7.8724 7.8724 11.8316 11.8316 12.2190 12.2190 k = 0.2500-0.1863-0.1257 ( 1250 PWs) bands (ev): -6.4858 -6.4858 -2.0768 -2.0768 3.4235 3.4235 3.9917 3.9917 4.5576 4.5576 6.7373 6.7373 7.5322 7.5322 7.8174 7.8174 11.8678 11.8678 12.3062 12.3062 k = 0.2609-0.1944-0.1312 ( 1250 PWs) bands (ev): -6.4311 -6.4311 -2.1774 -2.1774 3.4211 3.4211 3.9710 3.9710 4.5888 4.5888 6.6748 6.6748 7.4688 7.4688 7.7622 7.7622 11.9058 11.9058 12.4069 12.4069 k = 0.2717-0.2025-0.1367 ( 1252 PWs) bands (ev): -6.3743 -6.3743 -2.2794 -2.2794 3.4191 3.4191 3.9504 3.9504 4.6220 4.6220 6.6123 6.6123 7.4039 7.4039 7.7074 7.7074 11.9468 11.9468 12.5194 12.5194 k = 0.2826-0.2106-0.1421 ( 1251 PWs) bands (ev): -6.3155 -6.3155 -2.3826 -2.3826 3.4177 3.4177 3.9302 3.9302 4.6570 4.6570 6.5501 6.5501 7.3379 7.3379 7.6536 7.6536 11.9914 11.9914 12.6421 12.6421 k = 0.2935-0.2187-0.1476 ( 1253 PWs) bands (ev): -6.2548 -6.2548 -2.4866 -2.4866 3.4170 3.4170 3.9103 3.9103 4.6934 4.6934 6.4886 6.4886 7.2708 7.2708 7.6013 7.6013 12.0402 12.0402 12.7738 12.7738 k = 0.3043-0.2268-0.1531 ( 1256 PWs) bands (ev): -6.1921 -6.1921 -2.5914 -2.5914 3.4170 3.4170 3.8908 3.8908 4.7310 4.7310 6.4281 6.4281 7.2028 7.2028 7.5509 7.5509 12.0937 12.0937 12.9135 12.9135 k = 0.3152-0.2349-0.1585 ( 1254 PWs) bands (ev): -6.1277 -6.1277 -2.6966 -2.6966 3.4178 3.4178 3.8719 3.8719 4.7698 4.7698 6.3688 6.3688 7.1344 7.1344 7.5025 7.5025 12.1520 12.1520 13.0602 13.0602 k = 0.3261-0.2430-0.1640 ( 1254 PWs) bands (ev): -6.0616 -6.0616 -2.8019 -2.8019 3.4194 3.4194 3.8534 3.8534 4.8095 4.8095 6.3109 6.3109 7.0657 7.0657 7.4566 7.4566 12.2155 12.2155 13.2132 13.2132 k = 0.3370-0.2511-0.1695 ( 1254 PWs) bands (ev): -5.9939 -5.9939 -2.9072 -2.9072 3.4219 3.4219 3.8354 3.8354 4.8500 4.8500 6.2548 6.2548 6.9973 6.9973 7.4131 7.4131 12.2841 12.2841 13.3719 13.3719 k = 0.3478-0.2592-0.1749 ( 1254 PWs) bands (ev): -5.9247 -5.9247 -3.0122 -3.0122 3.4252 3.4252 3.8181 3.8181 4.8911 4.8911 6.2006 6.2006 6.9294 6.9294 7.3722 7.3722 12.3580 12.3580 13.5356 13.5356 k = 0.3587-0.2673-0.1804 ( 1254 PWs) bands (ev): -5.8542 -5.8542 -3.1165 -3.1165 3.4292 3.4292 3.8013 3.8013 4.9326 4.9326 6.1486 6.1486 6.8625 6.8625 7.3339 7.3339 12.4372 12.4372 13.7038 13.7038 k = 0.3696-0.2754-0.1859 ( 1256 PWs) bands (ev): -5.7826 -5.7826 -3.2200 -3.2200 3.4340 3.4340 3.7851 3.7851 4.9743 4.9743 6.0988 6.0988 6.7971 6.7971 7.2983 7.2983 12.5217 12.5217 13.8758 13.8758 k = 0.3804-0.2835-0.1914 ( 1257 PWs) bands (ev): -5.7101 -5.7101 -3.3221 -3.3221 3.4395 3.4395 3.7696 3.7696 5.0162 5.0162 6.0515 6.0515 6.7334 6.7334 7.2655 7.2655 12.6114 12.6114 14.0508 14.0508 k = 0.3913-0.2916-0.1968 ( 1257 PWs) bands (ev): -5.6370 -5.6370 -3.4225 -3.4225 3.4455 3.4455 3.7548 3.7548 5.0578 5.0578 6.0068 6.0068 6.6720 6.6720 7.2354 7.2354 12.7063 12.7063 14.2277 14.2277 k = 0.4022-0.2997-0.2023 ( 1261 PWs) bands (ev): -5.5638 -5.5638 -3.5208 -3.5208 3.4519 3.4519 3.7406 3.7406 5.0990 5.0990 5.9649 5.9649 6.6135 6.6135 7.2080 7.2080 12.8063 12.8063 14.4043 14.4043 k = 0.4130-0.3078-0.2078 ( 1261 PWs) bands (ev): -5.4910 -5.4910 -3.6162 -3.6162 3.4587 3.4587 3.7273 3.7273 5.1395 5.1395 5.9257 5.9257 6.5582 6.5582 7.1835 7.1835 12.9114 12.9114 14.5746 14.5746 k = 0.4239-0.3159-0.2132 ( 1261 PWs) bands (ev): -5.4194 -5.4194 -3.7080 -3.7080 3.4656 3.4656 3.7149 3.7149 5.1787 5.1787 5.8895 5.8895 6.5068 6.5068 7.1619 7.1619 13.0214 13.0214 14.7150 14.7150 k = 0.4348-0.3240-0.2187 ( 1263 PWs) bands (ev): -5.3499 -5.3499 -3.7951 -3.7951 3.4725 3.4725 3.7034 3.7034 5.2161 5.2161 5.8565 5.8565 6.4600 6.4600 7.1430 7.1430 13.1363 13.1363 14.7433 14.7433 k = 0.4457-0.3321-0.2242 ( 1263 PWs) bands (ev): -5.2839 -5.2839 -3.8760 -3.8760 3.4791 3.4791 3.6931 3.6931 5.2511 5.2511 5.8268 5.8268 6.4184 6.4184 7.1270 7.1270 13.2559 13.2559 14.6437 14.6437 k = 0.4565-0.3402-0.2296 ( 1265 PWs) bands (ev): -5.2233 -5.2233 -3.9489 -3.9489 3.4851 3.4851 3.6841 3.6841 5.2827 5.2827 5.8007 5.8007 6.3830 6.3830 7.1139 7.1139 13.3800 13.3800 14.5054 14.5054 k = 0.4674-0.3483-0.2351 ( 1265 PWs) bands (ev): -5.1707 -5.1707 -4.0111 -4.0111 3.4903 3.4903 3.6767 3.6767 5.3096 5.3096 5.7790 5.7790 6.3543 6.3543 7.1037 7.1037 13.5084 13.5084 14.3586 14.3586 k = 0.4783-0.3564-0.2406 ( 1263 PWs) bands (ev): -5.1292 -5.1292 -4.0595 -4.0595 3.4944 3.4944 3.6711 3.6711 5.3305 5.3305 5.7623 5.7623 6.3332 6.3332 7.0965 7.0965 13.6409 13.6409 14.2111 14.2111 k = 0.4891-0.3645-0.2460 ( 1257 PWs) bands (ev): -5.1023 -5.1023 -4.0905 -4.0905 3.4969 3.4969 3.6676 3.6676 5.3439 5.3439 5.7517 5.7517 6.3203 6.3203 7.0921 7.0921 13.7767 13.7767 14.0657 14.0657 k = 0.5000-0.3726-0.2515 ( 1258 PWs) bands (ev): -5.0930 -5.0930 -4.1012 -4.1012 3.4978 3.4978 3.6664 3.6664 5.3485 5.3485 5.7481 5.7481 6.3159 6.3159 7.0906 7.0906 13.8938 13.8938 13.9454 13.9454 k = 0.5000-0.3726-0.2515 ( 1258 PWs) bands (ev): -5.0930 -5.0930 -4.1012 -4.1012 3.4978 3.4978 3.6664 3.6664 5.3485 5.3485 5.7481 5.7481 6.3159 6.3159 7.0906 7.0906 13.8938 13.8938 13.9454 13.9454 k = 0.5000-0.3645-0.2635 ( 1256 PWs) bands (ev): -5.0919 -5.0919 -4.1013 -4.1013 3.4967 3.4967 3.6553 3.6553 5.3304 5.3304 5.7707 5.7707 6.3140 6.3140 7.1046 7.1046 13.8953 13.8953 13.9471 13.9471 k = 0.5000-0.3564-0.2755 ( 1260 PWs) bands (ev): -5.0884 -5.0884 -4.1017 -4.1017 3.4912 3.4912 3.6253 3.6253 5.2821 5.2821 5.8322 5.8322 6.3095 6.3095 7.1448 7.1448 13.9001 13.9001 13.9522 13.9522 k = 0.5000-0.3483-0.2876 ( 1260 PWs) bands (ev): -5.0827 -5.0827 -4.1023 -4.1023 3.4722 3.4722 3.5885 3.5885 5.2132 5.2132 5.9211 5.9211 6.3047 6.3047 7.2074 7.2074 13.9079 13.9079 13.9600 13.9600 k = 0.5000-0.3401-0.2996 ( 1262 PWs) bands (ev): -5.0747 -5.0747 -4.1033 -4.1033 3.4228 3.4228 3.5658 3.5658 5.1296 5.1296 6.0286 6.0286 6.3034 6.3034 7.2876 7.2876 13.9187 13.9187 13.9695 13.9695 k = 0.5000-0.3320-0.3116 ( 1260 PWs) bands (ev): -5.0644 -5.0644 -4.1045 -4.1045 3.3437 3.3437 3.5610 3.5610 5.0348 5.0348 6.1435 6.1435 6.3134 6.3134 7.3810 7.3810 13.9319 13.9319 13.9793 13.9793 k = 0.5000-0.3239-0.3236 ( 1256 PWs) bands (ev): -5.0518 -5.0518 -4.1062 -4.1062 3.2474 3.2474 3.5650 3.5650 4.9312 4.9312 6.2308 6.2308 6.3670 6.3670 7.4840 7.4840 13.9465 13.9465 13.9883 13.9883 k = 0.5000-0.3158-0.3357 ( 1260 PWs) bands (ev): -5.0371 -5.0371 -4.1083 -4.1083 3.1416 3.1416 3.5735 3.5735 4.8208 4.8208 6.2616 6.2616 6.4907 6.4907 7.5938 7.5938 13.9586 13.9586 13.9968 13.9968 k = 0.5000-0.3077-0.3477 ( 1266 PWs) bands (ev): -5.0200 -5.0200 -4.1110 -4.1110 3.0304 3.0304 3.5846 3.5846 4.7053 4.7053 6.2744 6.2744 6.6438 6.6438 7.7084 7.7084 13.9593 13.9593 14.0098 14.0098 k = 0.5000-0.2996-0.3597 ( 1272 PWs) bands (ev): -5.0008 -5.0008 -4.1142 -4.1142 2.9164 2.9164 3.5975 3.5975 4.5865 4.5865 6.2850 6.2850 6.8085 6.8085 7.8262 7.8262 13.9425 13.9425 14.0291 14.0291 k = 0.5000-0.2914-0.3717 ( 1274 PWs) bands (ev): -4.9794 -4.9794 -4.1181 -4.1181 2.8015 2.8015 3.6117 3.6117 4.4658 4.4658 6.2962 6.2962 6.9803 6.9803 7.9460 7.9460 13.9081 13.9081 14.0509 14.0509 k = 0.5000-0.2833-0.3838 ( 1272 PWs) bands (ev): -4.9558 -4.9558 -4.1229 -4.1229 2.6871 2.6871 3.6263 3.6263 4.3448 4.3448 6.3087 6.3087 7.1571 7.1571 8.0667 8.0667 13.8567 13.8567 14.0708 14.0708 k = 0.5000-0.2752-0.3958 ( 1272 PWs) bands (ev): -4.9302 -4.9302 -4.1285 -4.1285 2.5743 2.5743 3.6399 3.6399 4.2255 4.2255 6.3228 6.3228 7.3374 7.3374 8.1878 8.1878 13.7900 13.7900 14.0839 14.0839 k = 0.5000-0.2671-0.4078 ( 1270 PWs) bands (ev): -4.9024 -4.9024 -4.1351 -4.1351 2.4640 2.4640 3.6498 3.6498 4.1111 4.1111 6.3384 6.3384 7.5201 7.5201 8.3086 8.3086 13.7105 13.7105 14.0823 14.0823 k = 0.5000-0.2590-0.4198 ( 1268 PWs) bands (ev): -4.8726 -4.8726 -4.1429 -4.1429 2.3569 2.3569 3.6500 3.6500 4.0084 4.0084 6.3553 6.3553 7.7044 7.7044 8.4286 8.4286 13.6213 13.6213 14.0560 14.0560 k = 0.5000-0.2509-0.4319 ( 1268 PWs) bands (ev): -4.8407 -4.8407 -4.1520 -4.1520 2.2536 2.2536 3.6277 3.6277 3.9305 3.9305 6.3735 6.3735 7.8894 7.8894 8.5475 8.5475 13.5254 13.5254 13.9990 13.9990 k = 0.5000-0.2427-0.4439 ( 1270 PWs) bands (ev): -4.8069 -4.8069 -4.1624 -4.1624 2.1546 2.1546 3.5692 3.5692 3.8911 3.8911 6.3928 6.3928 8.0742 8.0742 8.6650 8.6650 13.4252 13.4252 13.9148 13.9148 k = 0.5000-0.2346-0.4559 ( 1272 PWs) bands (ev): -4.7713 -4.7713 -4.1743 -4.1743 2.0603 2.0603 3.4798 3.4798 3.8857 3.8857 6.4132 6.4132 8.2581 8.2581 8.7808 8.7808 13.3229 13.3229 13.8129 13.8129 k = 0.5000-0.2265-0.4679 ( 1274 PWs) bands (ev): -4.7337 -4.7337 -4.1879 -4.1879 1.9711 1.9711 3.3744 3.3744 3.8993 3.8993 6.4344 6.4344 8.4402 8.4402 8.8949 8.8949 13.2200 13.2200 13.7018 13.7018 k = 0.5000-0.2184-0.4800 ( 1274 PWs) bands (ev): -4.6944 -4.6944 -4.2032 -4.2032 1.8874 1.8874 3.2628 3.2628 3.9226 3.9226 6.4564 6.4564 8.6197 8.6197 9.0069 9.0069 13.1179 13.1179 13.5870 13.5870 k = 0.5000-0.2103-0.4920 ( 1276 PWs) bands (ev): -4.6534 -4.6534 -4.2203 -4.2203 1.8095 1.8095 3.1491 3.1491 3.9514 3.9514 6.4790 6.4790 8.7954 8.7954 9.1171 9.1171 13.0176 13.0176 13.4717 13.4717 k = 0.5000-0.2022-0.5040 ( 1274 PWs) bands (ev): -4.6108 -4.6108 -4.2394 -4.2394 1.7375 1.7375 3.0355 3.0355 3.9839 3.9839 6.5021 6.5021 8.9661 8.9661 9.2255 9.2255 12.9199 12.9199 13.3583 13.3583 k = 0.5000-0.1940-0.5160 ( 1276 PWs) bands (ev): -4.5666 -4.5666 -4.2605 -4.2605 1.6718 1.6718 2.9231 2.9231 4.0191 4.0191 6.5255 6.5255 9.1303 9.1303 9.3327 9.3327 12.8257 12.8257 13.2480 13.2480 k = 0.5000-0.1859-0.5281 ( 1274 PWs) bands (ev): -4.5211 -4.5211 -4.2837 -4.2837 1.6125 1.6125 2.8126 2.8126 4.0565 4.0565 6.5491 6.5491 9.2852 9.2852 9.4400 9.4400 12.7355 12.7355 13.1422 13.1422 k = 0.5000-0.1778-0.5401 ( 1276 PWs) bands (ev): -4.4743 -4.4743 -4.3089 -4.3089 1.5597 1.5597 2.7045 2.7045 4.0956 4.0956 6.5726 6.5726 9.4266 9.4266 9.5505 9.5505 12.6500 12.6500 13.0417 13.0417 k = 0.5000-0.1697-0.5521 ( 1276 PWs) bands (ev): -4.4267 -4.4267 -4.3358 -4.3358 1.5136 1.5136 2.5991 2.5991 4.1364 4.1364 6.5960 6.5960 9.5500 9.5500 9.6672 9.6672 12.5695 12.5695 12.9475 12.9475 k = 0.5000-0.1616-0.5641 ( 1276 PWs) bands (ev): -4.3844 -4.3844 -4.3586 -4.3586 1.4743 1.4743 2.4968 2.4968 4.1785 4.1785 6.6190 6.6190 9.6556 9.6556 9.7886 9.7886 12.4947 12.4947 12.8605 12.8605 k = 0.5000-0.1535-0.5762 ( 1274 PWs) bands (ev): -4.4015 -4.4015 -4.3231 -4.3231 1.4418 1.4418 2.3979 2.3979 4.2218 4.2218 6.6414 6.6414 9.7485 9.7485 9.9079 9.9079 12.4260 12.4260 12.7816 12.7816 k = 0.5000-0.1453-0.5882 ( 1276 PWs) bands (ev): -4.4348 -4.4348 -4.2728 -4.2728 1.4161 1.4161 2.3026 2.3026 4.2662 4.2662 6.6632 6.6632 9.8324 9.8324 10.0199 10.0199 12.3638 12.3638 12.7117 12.7117 k = 0.5000-0.1372-0.6002 ( 1278 PWs) bands (ev): -4.4710 -4.4710 -4.2211 -4.2211 1.3971 1.3971 2.2113 2.2113 4.3115 4.3115 6.6840 6.6840 9.9088 9.9088 10.1213 10.1213 12.3084 12.3084 12.6517 12.6517 k = 0.5000-0.1291-0.6122 ( 1276 PWs) bands (ev): -4.5094 -4.5094 -4.1685 -4.1685 1.3850 1.3850 2.1241 2.1241 4.3576 4.3576 6.7038 6.7038 9.9782 9.9782 10.2105 10.2105 12.2603 12.2603 12.6022 12.6022 k = 0.5000-0.1210-0.6243 ( 1272 PWs) bands (ev): -4.5498 -4.5498 -4.1156 -4.1156 1.3794 1.3794 2.0413 2.0413 4.4043 4.4043 6.7222 6.7222 10.0405 10.0405 10.2862 10.2862 12.2198 12.2198 12.5636 12.5636 k = 0.5000-0.1129-0.6363 ( 1276 PWs) bands (ev): -4.5922 -4.5922 -4.0623 -4.0623 1.3804 1.3804 1.9634 1.9634 4.4517 4.4517 6.7392 6.7392 10.0954 10.0954 10.3478 10.3478 12.1874 12.1874 12.5358 12.5358 k = 0.5000-0.1048-0.6483 ( 1276 PWs) bands (ev): -4.6363 -4.6363 -4.0091 -4.0091 1.3876 1.3876 1.8905 1.8905 4.4994 4.4994 6.7546 6.7546 10.1424 10.1424 10.3956 10.3956 12.1634 12.1634 12.5184 12.5184 k = 0.5000-0.0966-0.6603 ( 1270 PWs) bands (ev): -4.6820 -4.6820 -3.9559 -3.9559 1.4009 1.4009 1.8230 1.8230 4.5474 4.5474 6.7682 6.7682 10.1812 10.1812 10.4300 10.4300 12.1480 12.1480 12.5104 12.5104 k = 0.5000-0.0885-0.6724 ( 1268 PWs) bands (ev): -4.7293 -4.7293 -3.9031 -3.9031 1.4197 1.4197 1.7617 1.7617 4.5956 4.5956 6.7798 6.7798 10.2112 10.2112 10.4523 10.4523 12.1412 12.1412 12.5103 12.5103 k = 0.7722 0.0481-0.3336 ( 1268 PWs) bands (ev): -4.7293 -4.7293 -3.9031 -3.9031 1.4197 1.4197 1.7617 1.7617 4.5956 4.5956 6.7798 6.7798 10.2112 10.2112 10.4523 10.4523 12.1412 12.1412 12.5103 12.5103 k = 0.7656 0.0531-0.3213 ( 1268 PWs) bands (ev): -4.7788 -4.7788 -3.8499 -3.8499 1.4436 1.4436 1.7064 1.7064 4.6448 4.6448 6.7895 6.7895 10.2326 10.2326 10.4641 10.4641 12.1430 12.1430 12.5167 12.5167 k = 0.7589 0.0580-0.3091 ( 1268 PWs) bands (ev): -4.8295 -4.8295 -3.7976 -3.7976 1.4702 1.4702 1.6608 1.6608 4.6939 4.6939 6.7970 6.7970 10.2443 10.2443 10.4667 10.4667 12.1532 12.1532 12.5277 12.5277 k = 0.7523 0.0629-0.2968 ( 1264 PWs) bands (ev): -4.8812 -4.8812 -3.7463 -3.7463 1.4935 1.4935 1.6308 1.6308 4.7428 4.7428 6.8022 6.8022 10.2462 10.2462 10.4622 10.4622 12.1709 12.1709 12.5417 12.5417 k = 0.7457 0.0679-0.2845 ( 1268 PWs) bands (ev): -4.9337 -4.9337 -3.6963 -3.6963 1.5007 1.5007 1.6292 1.6292 4.7913 4.7913 6.8049 6.8049 10.2385 10.2385 10.4519 10.4519 12.1953 12.1953 12.5571 12.5571 k = 0.7390 0.0728-0.2723 ( 1268 PWs) bands (ev): -4.9869 -4.9869 -3.6480 -3.6480 1.4891 1.4891 1.6589 1.6589 4.8393 4.8393 6.8051 6.8051 10.2217 10.2217 10.4369 10.4369 12.2253 12.2253 12.5726 12.5726 k = 0.7324 0.0778-0.2600 ( 1266 PWs) bands (ev): -5.0404 -5.0404 -3.6015 -3.6015 1.4721 1.4721 1.7066 1.7066 4.8866 4.8866 6.8030 6.8030 10.1968 10.1968 10.4175 10.4175 12.2598 12.2598 12.5873 12.5873 k = 0.7257 0.0827-0.2477 ( 1268 PWs) bands (ev): -5.0943 -5.0943 -3.5571 -3.5571 1.4576 1.4576 1.7641 1.7641 4.9332 4.9332 6.7984 6.7984 10.1648 10.1648 10.3935 10.3935 12.2978 12.2978 12.6009 12.6009 k = 0.7191 0.0877-0.2354 ( 1270 PWs) bands (ev): -5.1483 -5.1483 -3.5149 -3.5149 1.4487 1.4487 1.8286 1.8286 4.9789 4.9789 6.7915 6.7915 10.1268 10.1268 10.3643 10.3643 12.3380 12.3380 12.6134 12.6134 k = 0.7125 0.0926-0.2232 ( 1268 PWs) bands (ev): -5.2021 -5.2021 -3.4752 -3.4752 1.4466 1.4466 1.8989 1.8989 5.0236 5.0236 6.7823 6.7823 10.0838 10.0838 10.3291 10.3291 12.3793 12.3793 12.6253 12.6253 k = 0.7058 0.0976-0.2109 ( 1268 PWs) bands (ev): -5.2557 -5.2557 -3.4381 -3.4381 1.4518 1.4518 1.9743 1.9743 5.0672 5.0672 6.7710 6.7710 10.0364 10.0364 10.2871 10.2871 12.4201 12.4201 12.6380 12.6380 k = 0.6992 0.1025-0.1986 ( 1274 PWs) bands (ev): -5.3090 -5.3090 -3.4038 -3.4038 1.4646 1.4646 2.0543 2.0543 5.1096 5.1096 6.7577 6.7577 9.9850 9.9850 10.2376 10.2376 12.4583 12.4583 12.6539 12.6539 k = 0.6925 0.1075-0.1864 ( 1274 PWs) bands (ev): -5.3616 -5.3616 -3.3724 -3.3724 1.4854 1.4854 2.1386 2.1386 5.1508 5.1508 6.7425 6.7425 9.9296 9.9296 10.1800 10.1800 12.4912 12.4912 12.6762 12.6762 k = 0.6859 0.1124-0.1741 ( 1276 PWs) bands (ev): -5.4136 -5.4136 -3.3439 -3.3439 1.5141 1.5141 2.2269 2.2269 5.1908 5.1908 6.7256 6.7256 9.8700 9.8700 10.1141 10.1141 12.5163 12.5163 12.7080 12.7080 k = 0.6793 0.1174-0.1618 ( 1276 PWs) bands (ev): -5.4648 -5.4648 -3.3183 -3.3183 1.5508 1.5508 2.3190 2.3190 5.2294 5.2294 6.7073 6.7073 9.8056 9.8056 10.0398 10.0398 12.5336 12.5336 12.7505 12.7505 k = 0.6726 0.1223-0.1496 ( 1276 PWs) bands (ev): -5.5150 -5.5150 -3.2957 -3.2957 1.5955 1.5955 2.4145 2.4145 5.2668 5.2668 6.6876 6.6876 9.7353 9.7353 9.9578 9.9578 12.5453 12.5453 12.8026 12.8026 k = 0.6660 0.1273-0.1373 ( 1276 PWs) bands (ev): -5.5641 -5.5641 -3.2760 -3.2760 1.6482 1.6482 2.5132 2.5132 5.3028 5.3028 6.6667 6.6667 9.6578 9.6578 9.8695 9.8695 12.5541 12.5541 12.8627 12.8627 k = 0.6593 0.1322-0.1250 ( 1276 PWs) bands (ev): -5.6121 -5.6121 -3.2592 -3.2592 1.7086 1.7086 2.6148 2.6148 5.3377 5.3377 6.6449 6.6449 9.5706 9.5706 9.7767 9.7767 12.5622 12.5622 12.9295 12.9295 k = 0.6527 0.1372-0.1128 ( 1270 PWs) bands (ev): -5.6587 -5.6587 -3.2450 -3.2450 1.7768 1.7768 2.7190 2.7190 5.3714 5.3714 6.6223 6.6223 9.4716 9.4716 9.6821 9.6821 12.5712 12.5712 13.0024 13.0024 k = 0.6461 0.1421-0.1005 ( 1272 PWs) bands (ev): -5.7040 -5.7040 -3.2333 -3.2333 1.8524 1.8524 2.8255 2.8255 5.4041 5.4041 6.5991 6.5991 9.3593 9.3593 9.5874 9.5874 12.5822 12.5822 13.0811 13.0811 k = 0.6394 0.1471-0.0882 ( 1274 PWs) bands (ev): -5.7478 -5.7478 -3.2240 -3.2240 1.9352 1.9352 2.9339 2.9339 5.4359 5.4359 6.5755 6.5755 9.2337 9.2337 9.4930 9.4930 12.5960 12.5960 13.1653 13.1653 k = 0.6328 0.1520-0.0760 ( 1270 PWs) bands (ev): -5.7901 -5.7901 -3.2169 -3.2169 2.0249 2.0249 3.0439 3.0439 5.4670 5.4670 6.5516 6.5516 9.0964 9.0964 9.3981 9.3981 12.6132 12.6132 13.2549 13.2549 k = 0.6261 0.1570-0.0637 ( 1270 PWs) bands (ev): -5.8307 -5.8307 -3.2118 -3.2118 2.1214 2.1214 3.1550 3.1550 5.4976 5.4976 6.5274 6.5274 8.9492 8.9492 9.3015 9.3015 12.6341 12.6341 13.3497 13.3497 k = 0.6195 0.1619-0.0514 ( 1276 PWs) bands (ev): -5.8697 -5.8697 -3.2085 -3.2085 2.2242 2.2242 3.2669 3.2669 5.5279 5.5279 6.5033 6.5033 8.7941 8.7941 9.2024 9.2024 12.6590 12.6590 13.4496 13.4496 k = 0.6129 0.1669-0.0392 ( 1272 PWs) bands (ev): -5.9068 -5.9068 -3.2067 -3.2067 2.3330 2.3330 3.3791 3.3791 5.5582 5.5582 6.4791 6.4791 8.6328 8.6328 9.1001 9.1001 12.6879 12.6879 13.5541 13.5541 k = 0.6062 0.1718-0.0269 ( 1272 PWs) bands (ev): -5.9421 -5.9421 -3.2062 -3.2062 2.4474 2.4474 3.4910 3.4910 5.5888 5.5888 6.4552 6.4552 8.4669 8.4669 8.9942 8.9942 12.7206 12.7206 13.6632 13.6632 k = 0.5996 0.1767-0.0146 ( 1272 PWs) bands (ev): -5.9756 -5.9756 -3.2069 -3.2069 2.5671 2.5671 3.6019 3.6019 5.6199 5.6199 6.4314 6.4314 8.2978 8.2978 8.8846 8.8846 12.7570 12.7570 13.7765 13.7765 k = 0.5930 0.1817-0.0024 ( 1272 PWs) bands (ev): -6.0071 -6.0071 -3.2085 -3.2085 2.6916 2.6916 3.7114 3.7114 5.6516 5.6516 6.4080 6.4080 8.1269 8.1269 8.7713 8.7713 12.7965 12.7965 13.8936 13.8936 k = 0.5863 0.1866 0.0099 ( 1276 PWs) bands (ev): -6.0366 -6.0366 -3.2109 -3.2109 2.8204 2.8204 3.8186 3.8186 5.6839 5.6839 6.3850 6.3850 7.9560 7.9560 8.6544 8.6544 12.8387 12.8387 14.0141 14.0141 k = 0.5797 0.1916 0.0222 ( 1276 PWs) bands (ev): -6.0641 -6.0641 -3.2138 -3.2138 2.9531 2.9531 3.9228 3.9228 5.7166 5.7166 6.3627 6.3627 7.7866 7.7866 8.5343 8.5343 12.8829 12.8829 14.1375 14.1375 k = 0.5730 0.1965 0.0344 ( 1278 PWs) bands (ev): -6.0895 -6.0895 -3.2171 -3.2171 3.0889 3.0889 4.0234 4.0234 5.7488 5.7488 6.3416 6.3416 7.6207 7.6207 8.4112 8.4112 12.9283 12.9283 14.2633 14.2633 k = 0.5664 0.2015 0.0467 ( 1282 PWs) bands (ev): -6.1128 -6.1128 -3.2206 -3.2206 3.2271 3.2271 4.1197 4.1197 5.7784 5.7784 6.3228 6.3228 7.4609 7.4609 8.2856 8.2856 12.9742 12.9742 14.3906 14.3906 k = 0.5598 0.2064 0.0590 ( 1284 PWs) bands (ev): -6.1340 -6.1340 -3.2242 -3.2242 3.3666 3.3666 4.2113 4.2113 5.8019 5.8019 6.3084 6.3084 7.3102 7.3102 8.1581 8.1581 13.0195 13.0195 14.5184 14.5184 k = 0.5531 0.2114 0.0712 ( 1282 PWs) bands (ev): -6.1530 -6.1530 -3.2278 -3.2278 3.5062 3.5062 4.2980 4.2980 5.8132 5.8132 6.3022 6.3022 7.1722 7.1722 8.0291 8.0291 13.0634 13.0634 14.6454 14.6454 k = 0.5465 0.2163 0.0835 ( 1280 PWs) bands (ev): -6.1699 -6.1699 -3.2313 -3.2313 3.6439 3.6439 4.3802 4.3802 5.8047 5.8047 6.3086 6.3086 7.0514 7.0514 7.8995 7.8995 13.1048 13.1048 14.7693 14.7693 k = 0.5398 0.2213 0.0958 ( 1284 PWs) bands (ev): -6.1845 -6.1845 -3.2344 -3.2344 3.7772 3.7772 4.4590 4.4590 5.7703 5.7703 6.3301 6.3301 6.9525 6.9525 7.7700 7.7700 13.1428 13.1428 14.8867 14.8867 k = 0.5332 0.2262 0.1080 ( 1284 PWs) bands (ev): -6.1970 -6.1970 -3.2373 -3.2373 3.9023 3.9023 4.5364 4.5364 5.7091 5.7091 6.3641 6.3641 6.8803 6.8803 7.6416 7.6416 13.1765 13.1765 14.9926 14.9926 k = 0.5266 0.2312 0.1203 ( 1290 PWs) bands (ev): -6.2071 -6.2071 -3.2397 -3.2397 4.0141 4.0141 4.6155 4.6155 5.6250 5.6250 6.4033 6.4033 6.8393 6.8393 7.5155 7.5155 13.2050 13.2050 15.0798 15.0798 k = 0.5199 0.2361 0.1326 ( 1294 PWs) bands (ev): -6.2151 -6.2151 -3.2416 -3.2416 4.1068 4.1068 4.6987 4.6987 5.5257 5.5257 6.4375 6.4375 6.8335 6.8335 7.3936 7.3936 13.2279 13.2279 15.1413 15.1413 k = 0.5133 0.2411 0.1449 ( 1298 PWs) bands (ev): -6.2208 -6.2208 -3.2430 -3.2430 4.1753 4.1753 4.7848 4.7848 5.4222 5.4222 6.4599 6.4599 6.8622 6.8622 7.2793 7.2793 13.2446 13.2446 15.1750 15.1750 k = 0.5066 0.2460 0.1571 ( 1304 PWs) bands (ev): -6.2242 -6.2242 -3.2439 -3.2439 4.2167 4.2167 4.8621 4.8621 5.3325 5.3325 6.4706 6.4706 6.9133 6.9133 7.1811 7.1811 13.2547 13.2547 15.1885 15.1885 k = 0.5000 0.2510 0.1694 ( 1304 PWs) bands (ev): -6.2253 -6.2253 -3.2442 -3.2442 4.2305 4.2305 4.8975 4.8975 5.2928 5.2928 6.4735 6.4735 6.9470 6.9470 7.1325 7.1325 13.2581 13.2581 15.1918 15.1918 k = 0.5000 0.2510 0.1694 ( 1304 PWs) bands (ev): -6.2253 -6.2253 -3.2442 -3.2442 4.2305 4.2305 4.8975 4.8975 5.2928 5.2928 6.4735 6.4735 6.9470 6.9470 7.1325 7.1325 13.2581 13.2581 15.1918 15.1918 k = 0.4875 0.2447 0.1652 ( 1298 PWs) bands (ev): -6.2274 -6.2274 -3.2403 -3.2403 4.2295 4.2295 4.8967 4.8967 5.2920 5.2920 6.4744 6.4744 6.9494 6.9494 7.1344 7.1344 13.2493 13.2493 15.1748 15.1748 k = 0.4750 0.2384 0.1609 ( 1292 PWs) bands (ev): -6.2337 -6.2337 -3.2285 -3.2285 4.2265 4.2265 4.8944 4.8944 5.2894 5.2894 6.4769 6.4769 6.9565 6.9565 7.1401 7.1401 13.2236 13.2236 15.1262 15.1262 k = 0.4625 0.2321 0.1567 ( 1292 PWs) bands (ev): -6.2441 -6.2441 -3.2091 -3.2091 4.2215 4.2215 4.8906 4.8906 5.2850 5.2850 6.4811 6.4811 6.9682 6.9682 7.1494 7.1494 13.1824 13.1824 15.0519 15.0519 k = 0.4500 0.2259 0.1524 ( 1289 PWs) bands (ev): -6.2584 -6.2584 -3.1821 -3.1821 4.2145 4.2145 4.8853 4.8853 5.2787 5.2787 6.4873 6.4873 6.9846 6.9846 7.1622 7.1622 13.1281 13.1281 14.9594 14.9594 k = 0.4375 0.2196 0.1482 ( 1283 PWs) bands (ev): -6.2763 -6.2763 -3.1480 -3.1480 4.2058 4.2058 4.8787 4.8787 5.2702 5.2702 6.4957 6.4957 7.0054 7.0054 7.1784 7.1784 13.0633 13.0633 14.8552 14.8552 k = 0.4250 0.2133 0.1440 ( 1283 PWs) bands (ev): -6.2975 -6.2975 -3.1071 -3.1071 4.1954 4.1954 4.8709 4.8709 5.2594 5.2594 6.5063 6.5063 7.0305 7.0305 7.1976 7.1976 12.9907 12.9907 14.7442 14.7442 k = 0.4125 0.2070 0.1397 ( 1283 PWs) bands (ev): -6.3217 -6.3217 -3.0596 -3.0596 4.1835 4.1835 4.8620 4.8620 5.2460 5.2460 6.5195 6.5195 7.0597 7.0597 7.2196 7.2196 12.9125 12.9125 14.6296 14.6296 k = 0.4000 0.2008 0.1355 ( 1274 PWs) bands (ev): -6.3485 -6.3485 -3.0061 -3.0061 4.1701 4.1701 4.8521 4.8521 5.2299 5.2299 6.5353 6.5353 7.0930 7.0930 7.2441 7.2441 12.8311 12.8311 14.5136 14.5136 k = 0.3875 0.1945 0.1313 ( 1274 PWs) bands (ev): -6.3775 -6.3775 -2.9470 -2.9470 4.1554 4.1554 4.8414 4.8414 5.2109 5.2109 6.5538 6.5538 7.1299 7.1299 7.2710 7.2710 12.7481 12.7481 14.3976 14.3976 k = 0.3750 0.1882 0.1270 ( 1274 PWs) bands (ev): -6.4085 -6.4085 -2.8827 -2.8827 4.1395 4.1395 4.8299 4.8299 5.1889 5.1889 6.5751 6.5751 7.1704 7.1704 7.2999 7.2999 12.6653 12.6653 14.2826 14.2826 k = 0.3625 0.1819 0.1228 ( 1277 PWs) bands (ev): -6.4409 -6.4409 -2.8136 -2.8136 4.1226 4.1226 4.8180 4.8180 5.1639 5.1639 6.5991 6.5991 7.2143 7.2143 7.3306 7.3306 12.5838 12.5838 14.1693 14.1693 k = 0.3500 0.1757 0.1186 ( 1277 PWs) bands (ev): -6.4746 -6.4746 -2.7403 -2.7403 4.1048 4.1048 4.8055 4.8055 5.1358 5.1358 6.6257 6.6257 7.2612 7.2612 7.3629 7.3629 12.5049 12.5049 14.0584 14.0584 k = 0.3375 0.1694 0.1143 ( 1265 PWs) bands (ev): -6.5091 -6.5091 -2.6629 -2.6629 4.0860 4.0860 4.7928 4.7928 5.1047 5.1047 6.6547 6.6547 7.3110 7.3110 7.3965 7.3965 12.4295 12.4295 13.9501 13.9501 k = 0.3250 0.1631 0.1101 ( 1265 PWs) bands (ev): -6.5442 -6.5442 -2.5822 -2.5822 4.0665 4.0665 4.7799 4.7799 5.0707 5.0707 6.6860 6.6860 7.3634 7.3634 7.4314 7.4314 12.3583 12.3583 13.8447 13.8447 k = 0.3125 0.1569 0.1059 ( 1265 PWs) bands (ev): -6.5796 -6.5796 -2.4983 -2.4983 4.0462 4.0462 4.7670 4.7670 5.0340 5.0340 6.7192 6.7192 7.4182 7.4182 7.4673 7.4673 12.2920 12.2920 13.7426 13.7426 k = 0.3000 0.1506 0.1016 ( 1265 PWs) bands (ev): -6.6150 -6.6150 -2.4117 -2.4117 4.0251 4.0251 4.7540 4.7540 4.9946 4.9946 6.7540 6.7540 7.4751 7.4751 7.5041 7.5041 12.2313 12.2313 13.6439 13.6439 k = 0.2875 0.1443 0.0974 ( 1262 PWs) bands (ev): -6.6502 -6.6502 -2.3229 -2.3229 4.0033 4.0033 4.7412 4.7412 4.9530 4.9530 6.7902 6.7902 7.5338 7.5338 7.5417 7.5417 12.1766 12.1766 13.5488 13.5488 k = 0.2750 0.1380 0.0932 ( 1250 PWs) bands (ev): -6.6851 -6.6851 -2.2322 -2.2322 3.9807 3.9807 4.7286 4.7286 4.9093 4.9093 6.8273 6.8273 7.5799 7.5799 7.5942 7.5942 12.1283 12.1283 13.4573 13.4573 k = 0.2625 0.1318 0.0889 ( 1250 PWs) bands (ev): -6.7194 -6.7194 -2.1399 -2.1399 3.9572 3.9572 4.7163 4.7163 4.8639 4.8639 6.8650 6.8650 7.6187 7.6187 7.6560 7.6560 12.0866 12.0866 13.3696 13.3698 k = 0.2500 0.1255 0.0847 ( 1250 PWs) bands (ev): -6.7529 -6.7529 -2.0465 -2.0465 3.9328 3.9328 4.7043 4.7043 4.8173 4.8173 6.9030 6.9030 7.6579 7.6579 7.7187 7.7187 12.0519 12.0519 13.2847 13.2847 k = 0.2375 0.1192 0.0805 ( 1250 PWs) bands (ev): -6.7855 -6.7855 -1.9524 -1.9524 3.9074 3.9074 4.6927 4.6927 4.7697 4.7697 6.9408 6.9408 7.6975 7.6975 7.7823 7.7823 12.0244 12.0244 13.2040 13.2040 k = 0.2250 0.1129 0.0762 ( 1250 PWs) bands (ev): -6.8171 -6.8171 -1.8580 -1.8580 3.8808 3.8808 4.6815 4.6815 4.7218 4.7218 6.9782 6.9782 7.7373 7.7373 7.8463 7.8463 12.0040 12.0040 13.1275 13.1275 k = 0.2125 0.1067 0.0720 ( 1262 PWs) bands (ev): -6.8475 -6.8475 -1.7637 -1.7637 3.8530 3.8530 4.6708 4.6708 4.6740 4.6740 7.0148 7.0148 7.7772 7.7772 7.9104 7.9104 11.9908 11.9908 13.0554 13.0554 k = 0.2000 0.1004 0.0678 ( 1259 PWs) bands (ev): -6.8767 -6.8767 -1.6700 -1.6700 3.8237 3.8237 4.6268 4.6268 4.6606 4.6606 7.0503 7.0503 7.8172 7.8172 7.9744 7.9744 11.9848 11.9848 12.9877 12.9877 k = 0.1875 0.0941 0.0635 ( 1265 PWs) bands (ev): -6.9045 -6.9045 -1.5773 -1.5773 3.7929 3.7929 4.5809 4.5809 4.6510 4.6510 7.0844 7.0844 7.8570 7.8570 8.0377 8.0377 11.9858 11.9858 12.9245 12.9245 k = 0.1750 0.0878 0.0593 ( 1265 PWs) bands (ev): -6.9309 -6.9309 -1.4862 -1.4862 3.7607 3.7607 4.5368 4.5368 4.6419 4.6419 7.1169 7.1169 7.8965 7.8965 8.1001 8.1001 11.9936 11.9936 12.8658 12.8658 k = 0.1625 0.0816 0.0551 ( 1264 PWs) bands (ev): -6.9557 -6.9557 -1.3971 -1.3971 3.7269 3.7269 4.4949 4.4949 4.6334 4.6334 7.1476 7.1476 7.9354 7.9354 8.1611 8.1611 12.0079 12.0079 12.8117 12.8118 k = 0.1500 0.0753 0.0508 ( 1258 PWs) bands (ev): -6.9789 -6.9789 -1.3107 -1.3107 3.6918 3.6918 4.4558 4.4558 4.6255 4.6255 7.1762 7.1762 7.9736 7.9736 8.2203 8.2203 12.0284 12.0284 12.7623 12.7623 k = 0.1375 0.0690 0.0466 ( 1258 PWs) bands (ev): -7.0005 -7.0005 -1.2275 -1.2275 3.6557 3.6557 4.4197 4.4197 4.6182 4.6182 7.2028 7.2028 8.0106 8.0106 8.2773 8.2773 12.0545 12.0545 12.7174 12.7174 k = 0.1250 0.0627 0.0423 ( 1261 PWs) bands (ev): -7.0204 -7.0204 -1.1482 -1.1482 3.6190 3.6190 4.3869 4.3869 4.6116 4.6116 7.2271 7.2271 8.0462 8.0462 8.3316 8.3316 12.0855 12.0855 12.6771 12.6771 k = 0.1125 0.0565 0.0381 ( 1252 PWs) bands (ev): -7.0384 -7.0384 -1.0734 -1.0734 3.5822 3.5822 4.3575 4.3575 4.6055 4.6055 7.2491 7.2491 8.0799 8.0799 8.3826 8.3826 12.1207 12.1207 12.6414 12.6414 k = 0.1000 0.0502 0.0339 ( 1246 PWs) bands (ev): -7.0547 -7.0547 -1.0039 -1.0039 3.5462 3.5462 4.3315 4.3315 4.6001 4.6001 7.2688 7.2688 8.1115 8.1115 8.4301 8.4301 12.1591 12.1591 12.6101 12.6102 k = 0.0875 0.0439 0.0296 ( 1246 PWs) bands (ev): -7.0692 -7.0692 -0.9402 -0.9402 3.5116 3.5116 4.3091 4.3091 4.5953 4.5953 7.2862 7.2862 8.1406 8.1406 8.4733 8.4733 12.1993 12.1993 12.5831 12.5831 k = 0.0750 0.0376 0.0254 ( 1246 PWs) bands (ev): -7.0818 -7.0818 -0.8833 -0.8833 3.4793 3.4793 4.2899 4.2899 4.5912 4.5912 7.3012 7.3012 8.1667 8.1667 8.5120 8.5120 12.2397 12.2397 12.5604 12.5604 k = 0.0625 0.0314 0.0212 ( 1249 PWs) bands (ev): -7.0925 -7.0925 -0.8336 -0.8336 3.4501 3.4501 4.2740 4.2740 4.5877 4.5877 7.3139 7.3139 8.1895 8.1895 8.5455 8.5455 12.2783 12.2783 12.5416 12.5416 k = 0.0500 0.0251 0.0169 ( 1249 PWs) bands (ev): -7.1013 -7.1013 -0.7919 -0.7919 3.4250 3.4250 4.2612 4.2612 4.5848 4.5848 7.3242 7.3242 8.2087 8.2087 8.5736 8.5736 12.3126 12.3126 12.5267 12.5267 k = 0.0375 0.0188 0.0127 ( 1249 PWs) bands (ev): -7.1081 -7.1081 -0.7588 -0.7588 3.4045 3.4045 4.2514 4.2514 4.5826 4.5826 7.3322 7.3322 8.2239 8.2239 8.5959 8.5959 12.3402 12.3402 12.5153 12.5153 k = 0.0250 0.0125 0.0085 ( 1243 PWs) bands (ev): -7.1130 -7.1130 -0.7348 -0.7348 3.3895 3.3895 4.2445 4.2445 4.5810 4.5810 7.3379 7.3379 8.2350 8.2350 8.6120 8.6120 12.3596 12.3596 12.5074 12.5074 k = 0.0125 0.0063 0.0042 ( 1243 PWs) bands (ev): -7.1160 -7.1160 -0.7203 -0.7203 3.3802 3.3802 4.2403 4.2403 4.5801 4.5801 7.3414 7.3414 8.2417 8.2417 8.6218 8.6218 12.3706 12.3706 12.5027 12.5027 k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev): -7.1169 -7.1169 -0.7154 -0.7154 3.3771 3.3771 4.2390 4.2390 4.5797 4.5797 7.3425 7.3425 8.2440 8.2440 8.6250 8.6250 12.3742 12.3742 12.5011 12.5011 k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev): -7.1169 -7.1169 -0.7154 -0.7154 3.3771 3.3771 4.2390 4.2390 4.5797 4.5797 7.3425 7.3425 8.2440 8.2440 8.6250 8.6250 12.3742 12.3742 12.5011 12.5011 k = 0.0066-0.0049-0.0122 ( 1243 PWs) bands (ev): -7.1157 -7.1157 -0.7183 -0.7183 3.3775 3.3775 4.2383 4.2383 4.5778 4.5778 7.3435 7.3435 8.2432 8.2432 8.6221 8.6221 12.3663 12.3663 12.4938 12.4938 k = 0.0132-0.0099-0.0244 ( 1243 PWs) bands (ev): -7.1119 -7.1119 -0.7272 -0.7272 3.3786 3.3786 4.2364 4.2364 4.5722 4.5722 7.3463 7.3463 8.2406 8.2406 8.6134 8.6134 12.3419 12.3419 12.4657 12.4657 k = 0.0198-0.0148-0.0367 ( 1243 PWs) bands (ev): -7.1056 -7.1056 -0.7419 -0.7419 3.3803 3.3803 4.2333 4.2333 4.5629 4.5629 7.3506 7.3506 8.2358 8.2358 8.5999 8.5999 12.3017 12.3017 12.4129 12.4129 k = 0.0265-0.0197-0.0489 ( 1243 PWs) bands (ev): -7.0968 -7.0968 -0.7624 -0.7624 3.3827 3.3827 4.2291 4.2291 4.5502 4.5502 7.3556 7.3556 8.2280 8.2280 8.5825 8.5825 12.2494 12.2494 12.3439 12.3439 k = 0.0331-0.0247-0.0611 ( 1249 PWs) bands (ev): -7.0855 -7.0855 -0.7886 -0.7886 3.3854 3.3854 4.2241 4.2241 4.5344 4.5344 7.3604 7.3604 8.2163 8.2163 8.5629 8.5629 12.1899 12.1899 12.2668 12.2668 k = 0.0397-0.0296-0.0733 ( 1253 PWs) bands (ev): -7.0717 -7.0717 -0.8204 -0.8204 3.3884 3.3884 4.2184 4.2184 4.5160 4.5160 7.3639 7.3639 8.1997 8.1997 8.5426 8.5426 12.1253 12.1253 12.1897 12.1897 k = 0.0463-0.0345-0.0856 ( 1255 PWs) bands (ev): -7.0554 -7.0554 -0.8576 -0.8576 3.3914 3.3914 4.2122 4.2122 4.4954 4.4954 7.3649 7.3649 8.1775 8.1775 8.5231 8.5231 12.0533 12.0533 12.1225 12.1225 k = 0.0529-0.0394-0.0978 ( 1257 PWs) bands (ev): -7.0366 -7.0366 -0.9001 -0.9001 3.3940 3.3940 4.2058 4.2058 4.4732 4.4732 7.3619 7.3619 8.1494 8.1494 8.5058 8.5058 11.9733 11.9733 12.0714 12.0714 k = 0.0595-0.0444-0.1100 ( 1259 PWs) bands (ev): -7.0153 -7.0153 -0.9478 -0.9478 3.3960 3.3960 4.1992 4.1992 4.4500 4.4500 7.3537 7.3537 8.1158 8.1158 8.4912 8.4912 11.8906 11.8906 12.0351 12.0351 k = 0.0662-0.0493-0.1222 ( 1257 PWs) bands (ev): -6.9915 -6.9915 -1.0004 -1.0004 3.3968 3.3968 4.1926 4.1926 4.4265 4.4265 7.3388 7.3388 8.0774 8.0774 8.4798 8.4798 11.8090 11.8090 12.0123 12.0123 k = 0.0728-0.0542-0.1345 ( 1261 PWs) bands (ev): -6.9653 -6.9653 -1.0576 -1.0576 3.3960 3.3960 4.1860 4.1860 4.4036 4.4036 7.3165 7.3165 8.0349 8.0349 8.4717 8.4717 11.7308 11.7308 12.0029 12.0029 k = 0.0794-0.0592-0.1467 ( 1261 PWs) bands (ev): -6.9367 -6.9367 -1.1193 -1.1193 3.3930 3.3930 4.1793 4.1793 4.3822 4.3822 7.2861 7.2861 7.9886 7.9886 8.4674 8.4674 11.6570 11.6570 12.0064 12.0064 k = 0.0860-0.0641-0.1589 ( 1261 PWs) bands (ev): -6.9056 -6.9056 -1.1851 -1.1851 3.3871 3.3871 4.1725 4.1725 4.3632 4.3632 7.2478 7.2478 7.9387 7.9387 8.4674 8.4674 11.5885 11.5885 12.0222 12.0222 k = 0.0926-0.0690-0.1711 ( 1257 PWs) bands (ev): -6.8721 -6.8721 -1.2549 -1.2549 3.3777 3.3777 4.1654 4.1654 4.3475 4.3475 7.2021 7.2021 7.8849 7.8849 8.4721 8.4721 11.5257 11.5257 12.0493 12.0493 k = 0.0992-0.0740-0.1834 ( 1265 PWs) bands (ev): -6.8363 -6.8363 -1.3282 -1.3282 3.3641 3.3641 4.1582 4.1582 4.3356 4.3356 7.1500 7.1500 7.8271 7.8271 8.4819 8.4819 11.4690 11.4690 12.0864 12.0864 k = 0.1059-0.0789-0.1956 ( 1263 PWs) bands (ev): -6.7980 -6.7980 -1.4050 -1.4050 3.3457 3.3457 4.1511 4.1511 4.3280 4.3280 7.0928 7.0928 7.7651 7.7651 8.4970 8.4970 11.4188 11.4188 12.1321 12.1321 k = 0.1125-0.0838-0.2078 ( 1261 PWs) bands (ev): -6.7574 -6.7574 -1.4847 -1.4847 3.3221 3.3221 4.1447 4.1447 4.3242 4.3242 7.0320 7.0320 7.6990 7.6990 8.5173 8.5173 11.3751 11.3751 12.1846 12.1846 k = 0.1191-0.0887-0.2200 ( 1263 PWs) bands (ev): -6.7145 -6.7145 -1.5672 -1.5672 3.2929 3.2929 4.1395 4.1395 4.3240 4.3240 6.9689 6.9689 7.6294 7.6294 8.5426 8.5426 11.3382 11.3382 12.2425 12.2425 k = 0.1257-0.0937-0.2323 ( 1265 PWs) bands (ev): -6.6693 -6.6693 -1.6521 -1.6521 3.2581 3.2581 4.1360 4.1360 4.3264 4.3264 6.9049 6.9049 7.5569 7.5569 8.5725 8.5725 11.3080 11.3080 12.3045 12.3045 k = 0.1323-0.0986-0.2445 ( 1265 PWs) bands (ev): -6.6219 -6.6219 -1.7392 -1.7392 3.2177 3.2177 4.1343 4.1343 4.3308 4.3308 6.8414 6.8414 7.4823 7.4823 8.6067 8.6067 11.2845 11.2845 12.3694 12.3694 k = 0.1389-0.1035-0.2567 ( 1263 PWs) bands (ev): -6.5722 -6.5722 -1.8282 -1.8282 3.1722 3.1722 4.1346 4.1346 4.3363 4.3363 6.7796 6.7796 7.4066 7.4066 8.6447 8.6447 11.2678 11.2678 12.4365 12.4365 k = 0.1456-0.1085-0.2689 ( 1263 PWs) bands (ev): -6.5203 -6.5203 -1.9188 -1.9188 3.1219 3.1219 4.1364 4.1364 4.3421 4.3421 6.7206 6.7206 7.3309 7.3309 8.6862 8.6862 11.2578 11.2578 12.5050 12.5050 k = 0.1522-0.1134-0.2812 ( 1263 PWs) bands (ev): -6.4662 -6.4662 -2.0108 -2.0108 3.0674 3.0674 4.1393 4.1393 4.3474 4.3474 6.6656 6.6656 7.2560 7.2560 8.7310 8.7310 11.2544 11.2544 12.5747 12.5747 k = 0.1588-0.1183-0.2934 ( 1259 PWs) bands (ev): -6.4100 -6.4100 -2.1038 -2.1038 3.0091 3.0091 4.1428 4.1428 4.3515 4.3515 6.6156 6.6156 7.1831 7.1831 8.7786 8.7786 11.2575 11.2575 12.6453 12.6453 k = 0.1654-0.1233-0.3056 ( 1257 PWs) bands (ev): -6.3518 -6.3518 -2.1976 -2.1976 2.9476 2.9476 4.1460 4.1460 4.3535 4.3535 6.5715 6.5715 7.1132 7.1132 8.8290 8.8290 11.2670 11.2670 12.7167 12.7167 k = 0.1720-0.1282-0.3178 ( 1257 PWs) bands (ev): -6.2915 -6.2915 -2.2921 -2.2921 2.8835 2.8835 4.1481 4.1481 4.3530 4.3530 6.5342 6.5342 7.0473 7.0473 8.8818 8.8818 11.2829 11.2829 12.7890 12.7890 k = 0.1786-0.1331-0.3301 ( 1257 PWs) bands (ev): -6.2292 -6.2292 -2.3870 -2.3870 2.8173 2.8173 4.1482 4.1482 4.3494 4.3494 6.5045 6.5045 6.9865 6.9865 8.9369 8.9369 11.3048 11.3048 12.8621 12.8621 k = 0.1853-0.1381-0.3423 ( 1257 PWs) bands (ev): -6.1650 -6.1650 -2.4820 -2.4820 2.7493 2.7493 4.1454 4.1454 4.3424 4.3424 6.4827 6.4827 6.9320 6.9320 8.9941 8.9941 11.3327 11.3327 12.9360 12.9360 k = 0.1919-0.1430-0.3545 ( 1259 PWs) bands (ev): -6.0989 -6.0989 -2.5770 -2.5770 2.6801 2.6801 4.1387 4.1387 4.3319 4.3319 6.4692 6.4692 6.8849 6.8849 9.0532 9.0532 11.3665 11.3665 13.0109 13.0109 k = 0.1985-0.1479-0.3667 ( 1259 PWs) bands (ev): -6.0310 -6.0310 -2.6718 -2.6718 2.6099 2.6099 4.1271 4.1271 4.3179 4.3179 6.4640 6.4640 6.8462 6.8462 9.1142 9.1142 11.4060 11.4060 13.0868 13.0868 k = 0.2051-0.1528-0.3790 ( 1257 PWs) bands (ev): -5.9613 -5.9613 -2.7662 -2.7662 2.5392 2.5392 4.1098 4.1098 4.3006 4.3006 6.4666 6.4666 6.8172 6.8172 9.1768 9.1768 11.4511 11.4511 13.1637 13.1637 k = 0.2117-0.1578-0.3912 ( 1261 PWs) bands (ev): -5.8900 -5.8900 -2.8601 -2.8601 2.4683 2.4683 4.0863 4.0863 4.2802 4.2802 6.4766 6.4766 6.7990 6.7990 9.2409 9.2409 11.5015 11.5015 13.2418 13.2418 k = 0.2183-0.1627-0.4034 ( 1259 PWs) bands (ev): -5.8171 -5.8171 -2.9533 -2.9533 2.3974 2.3974 4.0565 4.0565 4.2566 4.2566 6.4929 6.4929 6.7927 6.7927 9.3064 9.3064 11.5571 11.5571 13.3209 13.3209 k = 0.2250-0.1676-0.4156 ( 1261 PWs) bands (ev): -5.7426 -5.7426 -3.0456 -3.0456 2.3269 2.3269 4.0206 4.0206 4.2299 4.2299 6.5148 6.5148 6.7992 6.7992 9.3732 9.3732 11.6178 11.6178 13.4012 13.4012 k = 0.2316-0.1726-0.4279 ( 1263 PWs) bands (ev): -5.6667 -5.6667 -3.1369 -3.1369 2.2569 2.2569 3.9791 3.9791 4.1999 4.1999 6.5415 6.5415 6.8189 6.8189 9.4412 9.4412 11.6835 11.6835 13.4827 13.4827 k = 0.2382-0.1775-0.4401 ( 1263 PWs) bands (ev): -5.5895 -5.5895 -3.2271 -3.2271 2.1877 2.1877 3.9327 3.9327 4.1666 4.1666 6.5726 6.5726 6.8516 6.8516 9.5101 9.5101 11.7538 11.7538 13.5653 13.5653 k = 0.2448-0.1824-0.4523 ( 1263 PWs) bands (ev): -5.5110 -5.5110 -3.3161 -3.3161 2.1195 2.1195 3.8822 3.8822 4.1298 4.1298 6.6083 6.6083 6.8964 6.8964 9.5799 9.5799 11.8288 11.8288 13.6491 13.6491 k = 0.2514-0.1874-0.4645 ( 1261 PWs) bands (ev): -5.4314 -5.4314 -3.4038 -3.4038 2.0526 2.0526 3.8284 3.8284 4.0898 4.0898 6.6489 6.6489 6.9520 6.9520 9.6505 9.6505 11.9081 11.9081 13.7339 13.7339 k = 0.2580-0.1923-0.4768 ( 1263 PWs) bands (ev): -5.3507 -5.3507 -3.4900 -3.4900 1.9871 1.9871 3.7719 3.7719 4.0467 4.0467 6.6950 6.6950 7.0172 7.0172 9.7216 9.7216 11.9917 11.9917 13.8197 13.8197 k = 0.2646-0.1972-0.4890 ( 1263 PWs) bands (ev): -5.2692 -5.2692 -3.5747 -3.5747 1.9232 1.9232 3.7134 3.7134 4.0009 4.0009 6.7467 6.7467 7.0906 7.0906 9.7931 9.7931 12.0792 12.0792 13.9062 13.9062 k = 0.2713-0.2021-0.5012 ( 1263 PWs) bands (ev): -5.1869 -5.1869 -3.6578 -3.6578 1.8610 1.8610 3.6534 3.6534 3.9527 3.9527 6.8042 6.8042 7.1712 7.1712 9.8648 9.8648 12.1705 12.1705 13.9926 13.9926 k = 0.2779-0.2071-0.5134 ( 1267 PWs) bands (ev): -5.1039 -5.1039 -3.7392 -3.7392 1.8007 1.8007 3.5925 3.5925 3.9027 3.9027 6.8674 6.8674 7.2579 7.2579 9.9367 9.9367 12.2650 12.2650 14.0748 14.0748 k = 0.2845-0.2120-0.5257 ( 1267 PWs) bands (ev): -5.0204 -5.0204 -3.8188 -3.8188 1.7424 1.7424 3.5310 3.5310 3.8511 3.8511 6.9361 6.9361 7.3501 7.3501 10.0085 10.0085 12.3622 12.3622 14.0934 14.0934 k = 0.2911-0.2169-0.5379 ( 1279 PWs) bands (ev): -4.9366 -4.9366 -3.8965 -3.8965 1.6863 1.6863 3.4694 3.4694 3.7985 3.7985 7.0100 7.0100 7.4469 7.4469 10.0800 10.0800 12.4610 12.4610 13.9053 13.9053 k = 0.2977-0.2219-0.5501 ( 1283 PWs) bands (ev): -4.8526 -4.8526 -3.9723 -3.9723 1.6326 1.6326 3.4079 3.4079 3.7453 3.7453 7.0887 7.0887 7.5479 7.5479 10.1511 10.1511 12.5592 12.5592 13.6841 13.6841 k = 0.3043-0.2268-0.5623 ( 1285 PWs) bands (ev): -4.7686 -4.7686 -4.0461 -4.0461 1.5812 1.5812 3.3468 3.3468 3.6919 3.6919 7.1719 7.1719 7.6524 7.6524 10.2216 10.2216 12.6511 12.6511 13.4683 13.4683 k = 0.3110-0.2317-0.5746 ( 1285 PWs) bands (ev): -4.6848 -4.6848 -4.1179 -4.1179 1.5324 1.5324 3.2865 3.2865 3.6387 3.6387 7.2592 7.2592 7.7599 7.7599 10.2912 10.2912 12.7196 12.7196 13.2799 13.2799 k = 0.3176-0.2367-0.5868 ( 1281 PWs) bands (ev): -4.6014 -4.6014 -4.1876 -4.1876 1.4862 1.4862 3.2270 3.2270 3.5859 3.5859 7.3501 7.3501 7.8699 7.8699 10.3598 10.3598 12.7132 12.7132 13.1723 13.1723 k = 0.3242-0.2416-0.5990 ( 1281 PWs) bands (ev): -4.5186 -4.5186 -4.2550 -4.2550 1.4427 1.4427 3.1687 3.1687 3.5339 3.5339 7.4442 7.4442 7.9818 7.9818 10.4271 10.4271 12.5896 12.5896 13.1894 13.1894 k = 0.3308-0.2465-0.6112 ( 1279 PWs) bands (ev): -4.4371 -4.4371 -4.3197 -4.3197 1.4020 1.4020 3.1116 3.1116 3.4830 3.4830 7.5410 7.5410 8.0950 8.0950 10.4929 10.4929 12.4056 12.4056 13.2757 13.2757 k = 0.3374-0.2515-0.6235 ( 1279 PWs) bands (ev): -4.3886 -4.3886 -4.3501 -4.3501 1.3642 1.3642 3.0558 3.0558 3.4334 3.4334 7.6401 7.6401 8.2088 8.2088 10.5568 10.5568 12.2062 12.2062 13.3873 13.3873 k = 0.3440-0.2564-0.6357 ( 1279 PWs) bands (ev): -4.4460 -4.4460 -4.2735 -4.2735 1.3292 1.3292 3.0016 3.0016 3.3854 3.3854 7.7408 7.7408 8.3224 8.3224 10.6187 10.6187 12.0068 12.0068 13.5105 13.5105 k = 0.3507-0.2613-0.6479 ( 1277 PWs) bands (ev): -4.5043 -4.5043 -4.1951 -4.1951 1.2972 1.2972 2.9491 2.9491 3.3390 3.3390 7.8425 7.8425 8.4349 8.4349 10.6779 10.6779 11.8135 11.8135 13.6406 13.6406 k = 0.3573-0.2662-0.6601 ( 1279 PWs) bands (ev): -4.5604 -4.5604 -4.1181 -4.1181 1.2681 1.2681 2.8983 2.8983 3.2947 3.2947 7.9445 7.9445 8.5451 8.5451 10.7339 10.7339 11.6305 11.6305 13.7756 13.7756 k = 0.3639-0.2712-0.6724 ( 1279 PWs) bands (ev): -4.6143 -4.6143 -4.0429 -4.0429 1.2419 1.2419 2.8493 2.8493 3.2523 3.2523 8.0458 8.0458 8.6518 8.6518 10.7856 10.7856 11.4617 11.4617 13.9146 13.9146 k = 0.6361-0.0202-0.5030 ( 1279 PWs) bands (ev): -4.6143 -4.6143 -4.0429 -4.0429 1.2419 1.2419 2.8493 2.8493 3.2523 3.2523 8.0458 8.0458 8.6518 8.6518 10.7856 10.7856 11.4617 11.4617 13.9146 13.9146 k = 0.6296-0.0073-0.5030 ( 1277 PWs) bands (ev): -4.6648 -4.6648 -3.9712 -3.9712 1.2190 1.2190 2.8031 2.8031 3.2131 3.2131 8.1431 8.1431 8.7513 8.7513 10.8295 10.8295 11.3152 11.3152 14.0539 14.0539 k = 0.6231 0.0056-0.5030 ( 1277 PWs) bands (ev): -4.7130 -4.7130 -3.9017 -3.9017 1.1989 1.1989 2.7589 2.7589 3.1760 3.1760 8.2369 8.2369 8.8443 8.8443 10.8614 10.8614 11.1961 11.1961 14.1959 14.1959 k = 0.6167 0.0185-0.5030 ( 1275 PWs) bands (ev): -4.7588 -4.7588 -3.8345 -3.8345 1.1815 1.1815 2.7166 2.7166 3.1412 3.1412 8.3250 8.3250 8.9294 8.9294 10.8690 10.8690 11.1197 11.1197 14.3404 14.3404 k = 0.6102 0.0314-0.5030 ( 1275 PWs) bands (ev): -4.8023 -4.8023 -3.7699 -3.7699 1.1666 1.1666 2.6763 2.6763 3.1089 3.1089 8.4044 8.4044 9.0059 9.0059 10.8443 10.8443 11.0977 11.0977 14.4868 14.4868 k = 0.6037 0.0444-0.5030 ( 1271 PWs) bands (ev): -4.8434 -4.8434 -3.7081 -3.7081 1.1542 1.1542 2.6381 2.6381 3.0790 3.0790 8.4709 8.4709 9.0744 9.0744 10.8086 10.8086 11.1115 11.1115 14.6350 14.6350 k = 0.5972 0.0573-0.5030 ( 1271 PWs) bands (ev): -4.8820 -4.8820 -3.6493 -3.6493 1.1441 1.1441 2.6020 2.6020 3.0516 3.0516 8.5198 8.5198 9.1375 9.1375 10.7861 10.7861 11.1388 11.1388 14.7843 14.7843 k = 0.5907 0.0702-0.5030 ( 1277 PWs) bands (ev): -4.9183 -4.9183 -3.5936 -3.5936 1.1362 1.1362 2.5681 2.5681 3.0267 3.0267 8.5465 8.5465 9.1993 9.1993 10.7861 10.7861 11.1700 11.1700 14.9344 14.9344 k = 0.5843 0.0831-0.5030 ( 1279 PWs) bands (ev): -4.9521 -4.9521 -3.5411 -3.5411 1.1302 1.1302 2.5363 2.5363 3.0043 3.0043 8.5491 8.5491 9.2637 9.2637 10.8095 10.8095 11.2014 11.2014 15.0846 15.0846 k = 0.5778 0.0960-0.5030 ( 1280 PWs) bands (ev): -4.9835 -4.9835 -3.4921 -3.4921 1.1260 1.1260 2.5068 2.5068 2.9844 2.9844 8.5290 8.5290 9.3325 9.3325 10.8537 10.8537 11.2317 11.2317 15.2341 15.2341 k = 0.5713 0.1089-0.5030 ( 1276 PWs) bands (ev): -5.0124 -5.0124 -3.4467 -3.4467 1.1233 1.1233 2.4795 2.4795 2.9668 2.9668 8.4908 8.4908 9.4052 9.4052 10.9143 10.9143 11.2601 11.2601 15.3819 15.3819 k = 0.5648 0.1218-0.5030 ( 1274 PWs) bands (ev): -5.0389 -5.0389 -3.4049 -3.4049 1.1219 1.1219 2.4545 2.4545 2.9515 2.9515 8.4400 8.4400 9.4800 9.4800 10.9867 10.9867 11.2864 11.2864 15.5265 15.5265 k = 0.5583 0.1347-0.5030 ( 1272 PWs) bands (ev): -5.0628 -5.0628 -3.3668 -3.3668 1.1215 1.1215 2.4318 2.4318 2.9384 2.9384 8.3819 8.3819 9.5547 9.5547 11.0662 11.0662 11.3105 11.3105 15.6654 15.6654 k = 0.5519 0.1477-0.5030 ( 1270 PWs) bands (ev): -5.0843 -5.0843 -3.3326 -3.3326 1.1220 1.1220 2.4114 2.4114 2.9273 2.9273 8.3210 8.3210 9.6271 9.6271 11.1488 11.1488 11.3327 11.3327 15.7915 15.7915 k = 0.5454 0.1606-0.5030 ( 1268 PWs) bands (ev): -5.1032 -5.1032 -3.3023 -3.3023 1.1231 1.1231 2.3934 2.3934 2.9181 2.9181 8.2610 8.2610 9.6955 9.6955 11.2298 11.2298 11.3540 11.3540 15.8319 15.8319 k = 0.5389 0.1735-0.5030 ( 1270 PWs) bands (ev): -5.1197 -5.1197 -3.2760 -3.2760 1.1245 1.1245 2.3777 2.3777 2.9106 2.9106 8.2044 8.2044 9.7583 9.7583 11.3022 11.3022 11.3782 11.3782 15.7405 15.7405 k = 0.5324 0.1864-0.5030 ( 1268 PWs) bands (ev): -5.1336 -5.1336 -3.2537 -3.2537 1.1261 1.1261 2.3645 2.3645 2.9047 2.9047 8.1536 8.1536 9.8140 9.8140 11.3503 11.3503 11.4179 11.4179 15.6437 15.6437 k = 0.5259 0.1993-0.5030 ( 1270 PWs) bands (ev): -5.1450 -5.1450 -3.2354 -3.2354 1.1277 1.1277 2.3536 2.3536 2.9001 2.9001 8.1100 8.1100 9.8614 9.8614 11.3723 11.3723 11.4725 11.4725 15.5579 15.5579 k = 0.5194 0.2122-0.5030 ( 1270 PWs) bands (ev): -5.1538 -5.1538 -3.2211 -3.2211 1.1290 1.1290 2.3451 2.3451 2.8968 2.8968 8.0750 8.0750 9.8994 9.8994 11.3841 11.3841 11.5234 11.5234 15.4875 15.4875 k = 0.5130 0.2251-0.5030 ( 1274 PWs) bands (ev): -5.1602 -5.1602 -3.2109 -3.2109 1.1301 1.1301 2.3391 2.3391 2.8945 2.8945 8.0493 8.0493 9.9273 9.9273 11.3913 11.3913 11.5626 11.5626 15.4352 15.4352 k = 0.5065 0.2380-0.5030 ( 1276 PWs) bands (ev): -5.1640 -5.1640 -3.2048 -3.2048 1.1308 1.1308 2.3354 2.3354 2.8931 2.8931 8.0337 8.0337 9.9442 9.9442 11.3954 11.3954 11.5872 11.5872 15.4030 15.4030 k = 0.5000 0.2510-0.5030 ( 1278 PWs) bands (ev): -5.1652 -5.1652 -3.2027 -3.2027 1.1311 1.1311 2.3342 2.3342 2.8927 2.8927 8.0284 8.0284 9.9499 9.9499 11.3967 11.3967 11.5956 11.5956 15.3921 15.3921 k = 0.5000 0.2510-0.5030 ( 1278 PWs) bands (ev): -5.1652 -5.1652 -3.2027 -3.2027 1.1311 1.1311 2.3342 2.3342 2.8927 2.8927 8.0284 8.0284 9.9499 9.9499 11.3967 11.3967 11.5956 11.5956 15.3921 15.3921 k = 0.5085 0.2552-0.4924 ( 1276 PWs) bands (ev): -5.1649 -5.1649 -3.2045 -3.2045 1.1306 1.1306 2.3376 2.3376 2.8947 2.8947 8.0295 8.0295 9.9446 9.9446 11.3936 11.3937 11.5916 11.5916 15.4002 15.4002 k = 0.5170 0.2595-0.4818 ( 1272 PWs) bands (ev): -5.1637 -5.1637 -3.2098 -3.2098 1.1292 1.1292 2.3478 2.3478 2.9007 2.9007 8.0326 8.0326 9.9288 9.9288 11.3845 11.3845 11.5800 11.5800 15.4243 15.4243 k = 0.5255 0.2638-0.4712 ( 1275 PWs) bands (ev): -5.1619 -5.1619 -3.2185 -3.2185 1.1271 1.1271 2.3644 2.3644 2.9108 2.9108 8.0377 8.0377 9.9029 9.9029 11.3694 11.3694 11.5611 11.5611 15.4639 15.4639 k = 0.5340 0.2680-0.4606 ( 1273 PWs) bands (ev): -5.1594 -5.1594 -3.2305 -3.2305 1.1246 1.1246 2.3869 2.3869 2.9251 2.9251 8.0444 8.0444 9.8672 9.8672 11.3483 11.3483 11.5358 11.5358 15.5181 15.5181 k = 0.5425 0.2723-0.4500 ( 1273 PWs) bands (ev): -5.1563 -5.1563 -3.2456 -3.2456 1.1221 1.1221 2.4148 2.4148 2.9436 2.9436 8.0524 8.0524 9.8225 9.8225 11.3216 11.3216 11.5054 11.5054 15.5857 15.5857 k = 0.5510 0.2766-0.4395 ( 1275 PWs) bands (ev): -5.1527 -5.1527 -3.2636 -3.2636 1.1198 1.1198 2.4473 2.4473 2.9666 2.9666 8.0611 8.0611 9.7695 9.7695 11.2894 11.2894 11.4712 11.4712 15.6646 15.6646 k = 0.5595 0.2809-0.4289 ( 1272 PWs) bands (ev): -5.1488 -5.1488 -3.2841 -3.2841 1.1183 1.1183 2.4838 2.4838 2.9943 2.9943 8.0700 8.0700 9.7091 9.7091 11.2521 11.2521 11.4347 11.4347 15.7475 15.7475 k = 0.5681 0.2851-0.4183 ( 1272 PWs) bands (ev): -5.1448 -5.1448 -3.3068 -3.3068 1.1180 1.1180 2.5233 2.5233 3.0267 3.0267 8.0784 8.0784 9.6420 9.6420 11.2097 11.2097 11.3976 11.3976 15.7464 15.7464 k = 0.5766 0.2894-0.4077 ( 1273 PWs) bands (ev): -5.1408 -5.1408 -3.3314 -3.3314 1.1191 1.1191 2.5653 2.5653 3.0641 3.0641 8.0853 8.0853 9.5693 9.5693 11.1628 11.1628 11.3616 11.3616 15.6435 15.6435 k = 0.5851 0.2937-0.3971 ( 1269 PWs) bands (ev): -5.1370 -5.1370 -3.3572 -3.3572 1.1220 1.1220 2.6090 2.6090 3.1065 3.1065 8.0899 8.0899 9.4918 9.4918 11.1114 11.1114 11.3287 11.3287 15.5284 15.5284 k = 0.5936 0.2979-0.3865 ( 1267 PWs) bands (ev): -5.1337 -5.1337 -3.3839 -3.3839 1.1269 1.1269 2.6539 2.6539 3.1540 3.1540 8.0912 8.0912 9.4102 9.4102 11.0561 11.0561 11.3005 11.3005 15.4087 15.4087 k = 0.6021 0.3022-0.3759 ( 1269 PWs) bands (ev): -5.1313 -5.1313 -3.4109 -3.4109 1.1341 1.1341 2.6997 2.6997 3.2066 3.2066 8.0881 8.0881 9.3254 9.3254 10.9970 10.9970 11.2789 11.2789 15.2865 15.2865 k = 0.6106 0.3065-0.3654 ( 1272 PWs) bands (ev): -5.1301 -5.1301 -3.4376 -3.4376 1.1437 1.1437 2.7458 2.7458 3.2640 3.2640 8.0798 8.0798 9.2379 9.2379 10.9346 10.9346 11.2655 11.2655 15.1626 15.1626 k = 0.6191 0.3107-0.3548 ( 1272 PWs) bands (ev): -5.1303 -5.1303 -3.4634 -3.4634 1.1558 1.1558 2.7924 2.7924 3.3260 3.3260 8.0652 8.0652 9.1485 9.1485 10.8691 10.8691 11.2619 11.2619 15.0380 15.0380 k = 0.6276 0.3150-0.3442 ( 1272 PWs) bands (ev): -5.1325 -5.1325 -3.4877 -3.4877 1.1706 1.1706 2.8392 2.8392 3.3924 3.3924 8.0438 8.0438 9.0576 9.0576 10.8009 10.8009 11.2694 11.2694 14.9130 14.9130 k = 0.6361 0.3193-0.3336 ( 1276 PWs) bands (ev): -5.1369 -5.1369 -3.5098 -3.5098 1.1881 1.1881 2.8863 2.8863 3.4627 3.4627 8.0150 8.0150 8.9656 8.9656 10.7303 10.7303 11.2889 11.2889 14.7881 14.7881 k = 0.6361 0.3193-0.3336 ( 1276 PWs) bands (ev): -5.1369 -5.1369 -3.5098 -3.5098 1.1881 1.1881 2.8863 2.8863 3.4627 3.4627 8.0150 8.0150 8.9656 8.9656 10.7303 10.7303 11.2889 11.2889 14.7881 14.7881 k = 0.6323 0.3174-0.3196 ( 1270 PWs) bands (ev): -5.1649 -5.1649 -3.4919 -3.4919 1.1761 1.1761 2.9187 2.9187 3.5122 3.5122 8.0173 8.0173 8.9319 8.9319 10.7763 10.7763 11.3254 11.3254 14.6731 14.6731 k = 0.6285 0.3155-0.3056 ( 1268 PWs) bands (ev): -5.1976 -5.1976 -3.4706 -3.4706 1.1713 1.1713 2.9525 2.9525 3.5650 3.5650 8.0176 8.0176 8.8964 8.8964 10.8094 10.8094 11.3645 11.3645 14.5689 14.5689 k = 0.6248 0.3136-0.2917 ( 1269 PWs) bands (ev): -5.2343 -5.2343 -3.4471 -3.4471 1.1740 1.1740 2.9880 2.9880 3.6209 3.6209 8.0154 8.0154 8.8591 8.8591 10.8281 10.8281 11.4065 11.4065 14.4773 14.4773 k = 0.6210 0.3117-0.2777 ( 1271 PWs) bands (ev): -5.2740 -5.2740 -3.4223 -3.4223 1.1844 1.1844 3.0251 3.0251 3.6798 3.6798 8.0102 8.0102 8.8199 8.8199 10.8313 10.8313 11.4513 11.4513 14.3993 14.3993 k = 0.6172 0.3098-0.2637 ( 1273 PWs) bands (ev): -5.3162 -5.3162 -3.3970 -3.3970 1.2027 1.2027 3.0639 3.0639 3.7415 3.7415 8.0014 8.0014 8.7787 8.7787 10.8179 10.8179 11.4992 11.4992 14.3355 14.3355 k = 0.6134 0.3079-0.2498 ( 1273 PWs) bands (ev): -5.3600 -5.3600 -3.3719 -3.3719 1.2291 1.2291 3.1044 3.1044 3.8059 3.8059 7.9888 7.9888 8.7355 8.7355 10.7874 10.7874 11.5504 11.5504 14.2859 14.2859 k = 0.6096 0.3060-0.2358 ( 1271 PWs) bands (ev): -5.4051 -5.4051 -3.3478 -3.3478 1.2636 1.2636 3.1465 3.1465 3.8730 3.8730 7.9717 7.9717 8.6901 8.6901 10.7399 10.7399 11.6050 11.6050 14.2499 14.2499 k = 0.6059 0.3041-0.2218 ( 1271 PWs) bands (ev): -5.4508 -5.4508 -3.3249 -3.3249 1.3062 1.3062 3.1904 3.1904 3.9426 3.9426 7.9498 7.9498 8.6425 8.6425 10.6761 10.6761 11.6630 11.6630 14.2259 14.2259 k = 0.6021 0.3022-0.2078 ( 1273 PWs) bands (ev): -5.4968 -5.4968 -3.3038 -3.3038 1.3570 1.3570 3.2360 3.2360 4.0146 4.0146 7.9229 7.9229 8.5923 8.5923 10.5972 10.5972 11.7243 11.7243 14.2123 14.2123 k = 0.5983 0.3003-0.1939 ( 1273 PWs) bands (ev): -5.5428 -5.5428 -3.2847 -3.2847 1.4158 1.4158 3.2834 3.2834 4.0890 4.0890 7.8906 7.8906 8.5395 8.5395 10.5047 10.5047 11.7890 11.7890 14.2071 14.2071 k = 0.5945 0.2984-0.1799 ( 1273 PWs) bands (ev): -5.5883 -5.5883 -3.2677 -3.2677 1.4826 1.4826 3.3324 3.3324 4.1657 4.1657 7.8528 7.8528 8.4836 8.4836 10.4004 10.4004 11.8567 11.8567 14.2080 14.2080 k = 0.5907 0.2965-0.1659 ( 1265 PWs) bands (ev): -5.6333 -5.6333 -3.2529 -3.2529 1.5571 1.5571 3.3830 3.3830 4.2445 4.2445 7.8095 7.8095 8.4244 8.4244 10.2859 10.2859 11.9273 11.9273 14.2133 14.2133 k = 0.5870 0.2946-0.1520 ( 1267 PWs) bands (ev): -5.6774 -5.6774 -3.2403 -3.2403 1.6391 1.6391 3.4353 3.4353 4.3255 4.3255 7.7607 7.7607 8.3615 8.3615 10.1631 10.1631 12.0004 12.0004 14.2214 14.2214 k = 0.5832 0.2927-0.1380 ( 1271 PWs) bands (ev): -5.7205 -5.7205 -3.2300 -3.2300 1.7283 1.7283 3.4892 3.4892 4.4085 4.4085 7.7066 7.7066 8.2945 8.2945 10.0334 10.0334 12.0758 12.0758 14.2315 14.2315 k = 0.5794 0.2908-0.1240 ( 1269 PWs) bands (ev): -5.7625 -5.7625 -3.2217 -3.2217 1.8245 1.8245 3.5446 3.5446 4.4935 4.4935 7.6475 7.6475 8.2231 8.2231 9.8983 9.8983 12.1529 12.1529 14.2430 14.2430 k = 0.5756 0.2889-0.1100 ( 1275 PWs) bands (ev): -5.8031 -5.8031 -3.2154 -3.2154 1.9272 1.9272 3.6014 3.6014 4.5804 4.5804 7.5835 7.5835 8.1470 8.1470 9.7591 9.7591 12.2315 12.2315 14.2562 14.2562 k = 0.5718 0.2870-0.0961 ( 1269 PWs) bands (ev): -5.8422 -5.8422 -3.2109 -3.2109 2.0361 2.0361 3.6596 3.6596 4.6690 4.6690 7.5150 7.5150 8.0661 8.0661 9.6167 9.6167 12.3108 12.3108 14.2716 14.2716 k = 0.5681 0.2851-0.0821 ( 1267 PWs) bands (ev): -5.8798 -5.8798 -3.2080 -3.2080 2.1509 2.1509 3.7190 3.7190 4.7593 4.7593 7.4422 7.4422 7.9804 7.9804 9.4723 9.4723 12.3904 12.3904 14.2901 14.2901 k = 0.5643 0.2832-0.0681 ( 1269 PWs) bands (ev): -5.9158 -5.9158 -3.2065 -3.2065 2.2711 2.2711 3.7795 3.7795 4.8511 4.8511 7.3654 7.3654 7.8900 7.8900 9.3265 9.3265 12.4695 12.4695 14.3129 14.3129 k = 0.5605 0.2813-0.0542 ( 1273 PWs) bands (ev): -5.9500 -5.9500 -3.2064 -3.2064 2.3962 2.3962 3.8411 3.8411 4.9441 4.9441 7.2848 7.2848 7.7955 7.7955 9.1800 9.1800 12.5476 12.5476 14.3411 14.3411 k = 0.5567 0.2794-0.0402 ( 1271 PWs) bands (ev): -5.9825 -5.9825 -3.2072 -3.2072 2.5259 2.5259 3.9034 3.9034 5.0382 5.0382 7.2006 7.2006 7.6974 7.6974 9.0335 9.0335 12.6238 12.6238 14.3758 14.3758 k = 0.5529 0.2775-0.0262 ( 1271 PWs) bands (ev): -6.0131 -6.0131 -3.2090 -3.2090 2.6596 2.6596 3.9664 3.9664 5.1330 5.1330 7.1127 7.1127 7.5968 7.5968 8.8873 8.8873 12.6976 12.6976 14.4178 14.4178 k = 0.5492 0.2756-0.0122 ( 1271 PWs) bands (ev): -6.0417 -6.0417 -3.2114 -3.2114 2.7968 2.7968 4.0299 4.0299 5.2280 5.2280 7.0214 7.0214 7.4950 7.4950 8.7418 8.7418 12.7683 12.7683 14.4678 14.4678 k = 0.5454 0.2737 0.0017 ( 1279 PWs) bands (ev): -6.0685 -6.0685 -3.2143 -3.2143 2.9369 2.9369 4.0937 4.0937 5.3223 5.3223 6.9266 6.9266 7.3936 7.3936 8.5974 8.5974 12.8354 12.8354 14.5261 14.5261 k = 0.5416 0.2718 0.0157 ( 1280 PWs) bands (ev): -6.0932 -6.0932 -3.2176 -3.2176 3.0791 3.0791 4.1576 4.1576 5.4148 5.4148 6.8291 6.8291 7.2943 7.2943 8.4542 8.4542 12.8985 12.8985 14.5925 14.5925 k = 0.5378 0.2699 0.0297 ( 1282 PWs) bands (ev): -6.1159 -6.1159 -3.2211 -3.2211 3.2227 3.2227 4.2216 4.2216 5.5036 5.5036 6.7299 6.7299 7.1991 7.1991 8.3126 8.3126 12.9572 12.9572 14.6665 14.6665 k = 0.5340 0.2680 0.0436 ( 1282 PWs) bands (ev): -6.1365 -6.1365 -3.2247 -3.2247 3.3667 3.3667 4.2854 4.2854 5.5855 5.5855 6.6319 6.6319 7.1099 7.1099 8.1727 8.1727 13.0113 13.0113 14.7467 14.7467 k = 0.5302 0.2661 0.0576 ( 1288 PWs) bands (ev): -6.1550 -6.1550 -3.2282 -3.2282 3.5095 3.5095 4.3494 4.3494 5.6547 5.6547 6.5403 6.5403 7.0286 7.0286 8.0348 8.0348 13.0606 13.0606 14.8310 14.8310 k = 0.5265 0.2642 0.0716 ( 1289 PWs) bands (ev): -6.1714 -6.1714 -3.2316 -3.2316 3.6493 3.6493 4.4138 4.4138 5.7018 5.7018 6.4642 6.4642 6.9571 6.9571 7.8992 7.8992 13.1049 13.1049 14.9158 14.9158 k = 0.5227 0.2623 0.0856 ( 1291 PWs) bands (ev): -6.1856 -6.1856 -3.2347 -3.2347 3.7835 3.7835 4.4797 4.4797 5.7142 5.7142 6.4158 6.4158 6.8976 6.8976 7.7661 7.7661 13.1441 13.1441 14.9954 14.9954 k = 0.5189 0.2605 0.0995 ( 1289 PWs) bands (ev): -6.1977 -6.1977 -3.2374 -3.2374 3.9083 3.9083 4.5485 4.5485 5.6833 5.6833 6.4024 6.4024 6.8535 6.8535 7.6361 7.6361 13.1780 13.1780 15.0627 15.0627 k = 0.5151 0.2586 0.1135 ( 1292 PWs) bands (ev): -6.2076 -6.2076 -3.2398 -3.2398 4.0189 4.0189 4.6225 4.6225 5.6138 5.6138 6.4167 6.4167 6.8297 6.8297 7.5100 7.5100 13.2063 13.2063 15.1147 15.1147 k = 0.5113 0.2567 0.1275 ( 1292 PWs) bands (ev): -6.2154 -6.2154 -3.2417 -3.2417 4.1099 4.1099 4.7028 4.7028 5.5203 5.5203 6.4410 6.4410 6.8321 6.8321 7.3891 7.3891 13.2287 13.2287 15.1525 15.1525 k = 0.5076 0.2548 0.1414 ( 1298 PWs) bands (ev): -6.2209 -6.2209 -3.2431 -3.2431 4.1768 4.1768 4.7872 4.7872 5.4193 5.4193 6.4606 6.4606 6.8632 6.8632 7.2764 7.2764 13.2450 13.2450 15.1767 15.1767 k = 0.5038 0.2529 0.1554 ( 1304 PWs) bands (ev): -6.2242 -6.2242 -3.2439 -3.2439 4.2171 4.2171 4.8630 4.8630 5.3315 5.3315 6.4707 6.4707 6.9140 6.9140 7.1800 7.1800 13.2548 13.2548 15.1886 15.1886 k = 0.5000 0.2510 0.1694 ( 1304 PWs) bands (ev): -6.2253 -6.2253 -3.2442 -3.2442 4.2305 4.2305 4.8975 4.8975 5.2928 5.2928 6.4735 6.4735 6.9470 6.9470 7.1325 7.1325 13.2581 13.2581 15.1918 15.1918 k = 0.5000-0.3726-0.2515 ( 1258 PWs) bands (ev): -5.0930 -5.0930 -4.1012 -4.1012 3.4978 3.4978 3.6664 3.6664 5.3485 5.3485 5.7481 5.7481 6.3159 6.3159 7.0906 7.0906 13.8938 13.8938 13.9454 13.9454 k = 0.5097-0.3636-0.2454 ( 1257 PWs) bands (ev): -5.0928 -5.0928 -4.1003 -4.1003 3.4860 3.4860 3.6649 3.6649 5.3262 5.3262 5.7720 5.7720 6.3297 6.3297 7.0947 7.0947 13.7581 13.7581 14.0821 14.0821 k = 0.5194-0.3547-0.2394 ( 1257 PWs) bands (ev): -5.0922 -5.0922 -4.0978 -4.0978 3.4515 3.4515 3.6602 3.6602 5.2703 5.2703 5.8326 5.8326 6.3703 6.3703 7.1070 7.1070 13.6017 13.6017 14.2413 14.2413 k = 0.5292-0.3457-0.2333 ( 1266 PWs) bands (ev): -5.0913 -5.0913 -4.0935 -4.0935 3.3970 3.3970 3.6517 3.6517 5.1975 5.1975 5.9130 5.9130 6.4360 6.4360 7.1272 7.1272 13.4471 13.4471 14.3991 14.3991 k = 0.5389-0.3368-0.2273 ( 1268 PWs) bands (ev): -5.0900 -5.0900 -4.0876 -4.0876 3.3258 3.3258 3.6392 3.6392 5.1171 5.1171 6.0035 6.0035 6.5243 6.5243 7.1554 7.1554 13.2954 13.2954 14.5523 14.5523 k = 0.5486-0.3278-0.2212 ( 1268 PWs) bands (ev): -5.0884 -5.0884 -4.0800 -4.0800 3.2410 3.2410 3.6229 3.6229 5.0333 5.0333 6.0991 6.0991 6.6324 6.6324 7.1914 7.1914 13.1470 13.1470 14.6965 14.6965 k = 0.5583-0.3188-0.2152 ( 1269 PWs) bands (ev): -5.0864 -5.0864 -4.0708 -4.0708 3.1457 3.1457 3.6030 3.6030 4.9482 4.9482 6.1975 6.1975 6.7574 6.7574 7.2350 7.2350 13.0024 13.0024 14.8253 14.8253 k = 0.5681-0.3099-0.2091 ( 1271 PWs) bands (ev): -5.0843 -5.0843 -4.0599 -4.0599 3.0426 3.0426 3.5798 3.5798 4.8628 4.8628 6.2972 6.2972 6.8963 6.8963 7.2862 7.2862 12.8618 12.8618 14.9304 14.9304 k = 0.5778-0.3009-0.2031 ( 1273 PWs) bands (ev): -5.0819 -5.0819 -4.0473 -4.0473 2.9341 2.9341 3.5539 3.5539 4.7779 4.7779 6.3975 6.3975 7.0457 7.0457 7.3457 7.3457 12.7255 12.7255 15.0043 15.0043 k = 0.5875-0.2919-0.1970 ( 1273 PWs) bands (ev): -5.0794 -5.0794 -4.0332 -4.0332 2.8221 2.8221 3.5254 3.5254 4.6938 4.6938 6.4977 6.4977 7.2009 7.2009 7.4157 7.4157 12.5937 12.5937 15.0447 15.0447 k = 0.5972-0.2830-0.1910 ( 1272 PWs) bands (ev): -5.0769 -5.0769 -4.0176 -4.0176 2.7082 2.7082 3.4949 3.4949 4.6109 4.6109 6.5975 6.5975 7.3512 7.3512 7.5046 7.5046 12.4668 12.4668 15.0563 15.0563 k = 0.6069-0.2740-0.1849 ( 1270 PWs) bands (ev): -5.0744 -5.0744 -4.0003 -4.0003 2.5938 2.5938 3.4626 3.4626 4.5294 4.5294 6.6968 6.6968 7.4755 7.4755 7.6315 7.6315 12.3449 12.3449 15.0472 15.0472 k = 0.6167-0.2650-0.1789 ( 1265 PWs) bands (ev): -5.0719 -5.0719 -3.9816 -3.9816 2.4798 2.4798 3.4288 3.4288 4.4493 4.4493 6.7952 6.7952 7.5726 7.5726 7.7959 7.7959 12.2284 12.2284 15.0249 15.0249 k = 0.6264-0.2561-0.1728 ( 1264 PWs) bands (ev): -5.0697 -5.0697 -3.9614 -3.9614 2.3672 2.3672 3.3940 3.3940 4.3710 4.3710 6.8925 6.8925 7.6604 7.6604 7.9780 7.9780 12.1174 12.1174 14.9950 14.9950 k = 0.6361-0.2471-0.1668 ( 1267 PWs) bands (ev): -5.0678 -5.0678 -3.9398 -3.9398 2.2568 2.2568 3.3583 3.3583 4.2945 4.2945 6.9885 6.9885 7.7469 7.7469 8.1685 8.1685 12.0123 12.0123 14.9609 14.9609 k = 0.6458-0.2382-0.1607 ( 1269 PWs) bands (ev): -5.0662 -5.0662 -3.9168 -3.9168 2.1492 2.1492 3.3220 3.3220 4.2199 4.2199 7.0830 7.0830 7.8341 7.8341 8.3637 8.3637 11.9132 11.9132 14.9253 14.9253 k = 0.6556-0.2292-0.1547 ( 1273 PWs) bands (ev): -5.0652 -5.0652 -3.8924 -3.8924 2.0450 2.0450 3.2854 3.2854 4.1473 4.1473 7.1756 7.1756 7.9225 7.9225 8.5619 8.5619 11.8206 11.8206 14.8897 14.8897 k = 0.6653-0.2202-0.1486 ( 1277 PWs) bands (ev): -5.0648 -5.0648 -3.8667 -3.8667 1.9446 1.9446 3.2487 3.2487 4.0768 4.0768 7.2661 7.2661 8.0120 8.0120 8.7617 8.7617 11.7346 11.7346 14.8554 14.8554 k = 0.6750-0.2113-0.1426 ( 1277 PWs) bands (ev): -5.0651 -5.0651 -3.8397 -3.8397 1.8485 1.8485 3.2122 3.2122 4.0085 4.0085 7.3542 7.3542 8.1022 8.1022 8.9620 8.9620 11.6556 11.6556 14.8232 14.8232 k = 0.6847-0.2023-0.1365 ( 1279 PWs) bands (ev): -5.0664 -5.0664 -3.8115 -3.8115 1.7570 1.7570 3.1759 3.1759 3.9425 3.9425 7.4394 7.4394 8.1928 8.1928 9.1619 9.1619 11.5839 11.5839 14.7939 14.7939 k = 0.6944-0.1933-0.1305 ( 1277 PWs) bands (ev): -5.0686 -5.0686 -3.7821 -3.7821 1.6706 1.6706 3.1401 3.1401 3.8788 3.8788 7.5214 7.5214 8.2834 8.2834 9.3603 9.3603 11.5197 11.5197 14.7683 14.7683 k = 0.7042-0.1844-0.1244 ( 1273 PWs) bands (ev): -5.0720 -5.0720 -3.7516 -3.7516 1.5894 1.5894 3.1049 3.1049 3.8176 3.8176 7.5998 7.5998 8.3736 8.3736 9.5560 9.5560 11.4632 11.4632 14.7470 14.7470 k = 0.7139-0.1754-0.1184 ( 1269 PWs) bands (ev): -5.0766 -5.0766 -3.7200 -3.7200 1.5138 1.5138 3.0705 3.0705 3.7589 3.7589 7.6742 7.6742 8.4630 8.4630 9.7479 9.7479 11.4147 11.4147 14.7308 14.7308 k = 0.7236-0.1665-0.1123 ( 1269 PWs) bands (ev): -5.0826 -5.0826 -3.6873 -3.6873 1.4439 1.4439 3.0369 3.0369 3.7027 3.7027 7.7441 7.7441 8.5512 8.5512 9.9345 9.9345 11.3742 11.3742 14.7204 14.7204 k = 0.7333-0.1575-0.1063 ( 1266 PWs) bands (ev): -5.0901 -5.0901 -3.6536 -3.6536 1.3801 1.3801 3.0044 3.0044 3.6492 3.6492 7.8091 7.8091 8.6380 8.6380 10.1143 10.1143 11.3418 11.3418 14.7167 14.7167 k = 0.7431-0.1485-0.1003 ( 1270 PWs) bands (ev): -5.0992 -5.0992 -3.6190 -3.6190 1.3225 1.3225 2.9729 2.9729 3.5984 3.5984 7.8689 7.8689 8.7231 8.7231 10.2857 10.2857 11.3174 11.3174 14.7206 14.7206 k = 0.7528-0.1396-0.0942 ( 1272 PWs) bands (ev): -5.1100 -5.1100 -3.5834 -3.5834 1.2712 1.2712 2.9427 2.9427 3.5503 3.5503 7.9233 7.9233 8.8062 8.8062 10.4468 10.4468 11.3007 11.3007 14.7331 14.7331 k = 0.7625-0.1306-0.0882 ( 1274 PWs) bands (ev): -5.1225 -5.1225 -3.5470 -3.5470 1.2264 1.2264 2.9138 2.9138 3.5050 3.5050 7.9720 7.9720 8.8871 8.8871 10.5957 10.5957 11.2914 11.2914 14.7553 14.7553 k = 0.7722-0.1216-0.0821 ( 1276 PWs) bands (ev): -5.1369 -5.1369 -3.5098 -3.5098 1.1881 1.1881 2.8863 2.8863 3.4627 3.4627 8.0150 8.0150 8.9656 8.9656 10.7303 10.7303 11.2889 11.2889 14.7881 14.7881 Writing output data file Te.save init_run : 0.08s CPU 0.18s WALL ( 1 calls) electrons : 28.62s CPU 29.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 28.62s CPU 29.58s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 327 calls) cegterg : 26.45s CPU 27.16s WALL ( 403 calls) Called by sum_band: Called by *egterg: h_psi : 10.42s CPU 11.13s WALL ( 6818 calls) s_psi : 0.64s CPU 0.66s WALL ( 6818 calls) g_psi : 0.01s CPU 0.03s WALL ( 6088 calls) cdiaghg : 14.32s CPU 14.34s WALL ( 6415 calls) cegterg:over : 0.67s CPU 0.78s WALL ( 6088 calls) cegterg:upda : 0.62s CPU 0.65s WALL ( 6088 calls) cegterg:last : 0.36s CPU 0.32s WALL ( 1102 calls) cdiaghg:chol : 0.72s CPU 0.76s WALL ( 6415 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 6415 calls) cdiaghg:para : 0.94s CPU 1.02s WALL ( 12830 calls) Called by h_psi: h_psi:vloc : 9.04s CPU 9.63s WALL ( 6818 calls) h_psi:vnl : 1.36s CPU 1.48s WALL ( 6818 calls) add_vuspsi : 0.77s CPU 0.84s WALL ( 6818 calls) General routines calbec : 0.58s CPU 0.62s WALL ( 6818 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.56s CPU 9.07s WALL ( 285472 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.11s WALL ( 654 calls) Parallel routines fft_scatter : 5.36s CPU 5.65s WALL ( 285495 calls) PWSCF : 0m33.79s CPU 1m18.89s WALL This run was terminated on: 21:18:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=