Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:50 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: ./Se.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 11 3 220 146 25 Max 15 12 4 225 158 29 Sum 517 421 127 7991 5577 965 bravais-lattice index = 14 lattice parameter (alat) = 8.0709 a.u. unit-cell volume = 371.7469 (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 = 23.0000 Ry charge density cutoff = 118.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.070878 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 350 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028571 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028571 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028571 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028571 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028571 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028571 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028571 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028571 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028571 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028571 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028571 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028571 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028571 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028571 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028571 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028571 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028571 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028571 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028571 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028571 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028571 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028571 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028571 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028571 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028571 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028571 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028571 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028571 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028571 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028571 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028571 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028571 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028571 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028571 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028571 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028571 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028571 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028571 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028571 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028571 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028571 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028571 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028571 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028571 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028571 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028571 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028571 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028571 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028571 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028571 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028571 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028571 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028571 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028571 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028571 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028571 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028571 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028571 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028571 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028571 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028571 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028571 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028571 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028571 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028571 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028571 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028571 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028571 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028571 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028571 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028571 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028571 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028571 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028571 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028571 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028571 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028571 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028571 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028571 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028571 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028571 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028571 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028571 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028571 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028571 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028571 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028571 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028571 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028571 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028571 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028571 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028571 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028571 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028571 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028571 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028571 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028571 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028571 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028571 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028571 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028571 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028571 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028571 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028571 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028571 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028571 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028571 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028571 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028571 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028571 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028571 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028571 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028571 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028571 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028571 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028571 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028571 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028571 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028571 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028571 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028571 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028571 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028571 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028571 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028571 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028571 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028571 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028571 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028571 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028571 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028571 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028571 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028571 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028571 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028571 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028571 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028571 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028571 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028571 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028571 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028571 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028571 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028571 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028571 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028571 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028571 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028571 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028571 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028571 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028571 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028571 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028571 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028571 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028571 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028571 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028571 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028571 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028571 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028571 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028571 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028571 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028571 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028571 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028571 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028571 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028571 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028571 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028571 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028571 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028571 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028571 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028571 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028571 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028571 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028571 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028571 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028571 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028571 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028571 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028571 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 208) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028571 k( 209) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028571 k( 210) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028571 k( 211) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028571 k( 212) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028571 k( 213) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028571 k( 214) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028571 k( 215) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028571 k( 216) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028571 k( 217) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028571 k( 218) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028571 k( 219) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028571 k( 220) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028571 k( 221) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028571 k( 222) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028571 k( 223) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028571 k( 224) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028571 k( 225) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028571 k( 226) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028571 k( 227) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028571 k( 228) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028571 k( 229) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028571 k( 230) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028571 k( 231) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028571 k( 232) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028571 k( 233) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028571 k( 234) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028571 k( 235) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028571 k( 236) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028571 k( 237) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028571 k( 238) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028571 k( 239) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 241) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028571 k( 242) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028571 k( 243) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028571 k( 244) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028571 k( 245) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028571 k( 246) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028571 k( 247) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028571 k( 248) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028571 k( 249) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028571 k( 250) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028571 k( 251) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028571 k( 252) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028571 k( 253) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028571 k( 254) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028571 k( 255) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028571 k( 256) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028571 k( 257) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028571 k( 258) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028571 k( 259) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 261) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028571 k( 262) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028571 k( 263) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028571 k( 264) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028571 k( 265) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028571 k( 266) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028571 k( 267) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028571 k( 268) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028571 k( 269) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028571 k( 270) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028571 k( 271) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028571 k( 272) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028571 k( 273) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028571 k( 274) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028571 k( 275) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028571 k( 276) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028571 k( 277) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028571 k( 278) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028571 k( 279) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028571 k( 280) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028571 k( 281) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028571 k( 282) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028571 k( 283) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028571 k( 284) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028571 k( 285) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028571 k( 286) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028571 k( 287) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028571 k( 288) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028571 k( 289) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028571 k( 290) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028571 k( 291) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028571 k( 292) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028571 k( 293) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028571 k( 294) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028571 k( 295) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028571 k( 296) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028571 k( 297) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 299) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028571 k( 300) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028571 k( 301) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028571 k( 302) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028571 k( 303) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028571 k( 304) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028571 k( 305) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028571 k( 306) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028571 k( 307) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028571 k( 308) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028571 k( 309) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028571 k( 310) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028571 k( 311) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028571 k( 312) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028571 k( 313) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028571 k( 314) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028571 k( 315) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028571 k( 316) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028571 k( 317) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028571 k( 318) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028571 k( 319) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028571 k( 320) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028571 k( 321) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028571 k( 322) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028571 k( 323) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028571 k( 324) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028571 k( 325) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028571 k( 326) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028571 k( 327) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028571 k( 328) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028571 k( 329) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028571 k( 330) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 331) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 332) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028571 k( 333) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028571 k( 334) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028571 k( 335) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028571 k( 336) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028571 k( 337) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028571 k( 338) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028571 k( 339) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028571 k( 340) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028571 k( 341) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028571 k( 342) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028571 k( 343) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028571 k( 344) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028571 k( 345) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028571 k( 346) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028571 k( 347) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028571 k( 348) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028571 k( 349) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028571 k( 350) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0000000 0.0094340), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0000000 0.0188679), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0000000 0.0283019), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0000000 0.0377359), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0000000 0.0471698), wk = 0.0028571 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028571 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0000000 0.0754717), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0000000 0.0849057), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0000000 0.0943396), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0000000 0.1132076), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028571 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0000000 0.1415094), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0000000 0.1509434), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0000000 0.1698113), wk = 0.0028571 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028571 k( 21) = ( 0.1886792 -0.0000000 0.1886793), wk = 0.0028571 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028571 k( 23) = ( 0.2075472 -0.0000000 0.2075472), wk = 0.0028571 k( 24) = ( 0.2169811 -0.0000000 0.2169811), wk = 0.0028571 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028571 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028571 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028571 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028571 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028571 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028571 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028571 k( 32) = ( 0.2924528 -0.0000000 0.2924528), wk = 0.0028571 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028571 k( 34) = ( 0.3113207 -0.0000000 0.3113207), wk = 0.0028571 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028571 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028571 k( 37) = ( 0.3396226 -0.0000000 0.3396226), wk = 0.0028571 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028571 k( 39) = ( 0.3584906 -0.0000000 0.3584906), wk = 0.0028571 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028571 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028571 k( 42) = ( 0.3867925 -0.0000000 0.3867925), wk = 0.0028571 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028571 k( 44) = ( 0.4056604 -0.0000000 0.4056604), wk = 0.0028571 k( 45) = ( 0.4150943 -0.0000000 0.4150943), wk = 0.0028571 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028571 k( 47) = ( 0.4339623 -0.0000000 0.4339623), wk = 0.0028571 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028571 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028571 k( 50) = ( 0.4622641 0.0000000 0.4622642), wk = 0.0028571 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028571 k( 52) = ( 0.4811321 -0.0000000 0.4811321), wk = 0.0028571 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028571 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028571 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028571 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028571 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028571 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028571 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028571 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028571 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028571 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028571 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028571 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028571 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028571 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028571 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028571 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028571 k( 71) = ( 0.5000000 0.1481481 0.6481482), wk = 0.0028571 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028571 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028571 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028571 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028571 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028571 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028571 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028571 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028571 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028571 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028571 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028571 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028571 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028571 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028571 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028571 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028571 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028571 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028571 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028571 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028571 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028571 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028571 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028571 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028571 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028571 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028571 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028571 k( 101) = ( 0.3815789 0.3684210 0.7500000), wk = 0.0028571 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028571 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028571 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028571 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028571 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028571 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028571 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028571 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028571 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028571 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028571 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028571 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028571 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028571 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028571 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028571 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028571 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028571 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028571 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028571 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028571 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028571 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028571 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028571 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028571 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028571 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028571 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028571 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028571 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028571 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028571 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028571 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028571 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028571 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028571 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028571 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028571 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028571 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028571 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028571 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028571 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028571 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028571 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028571 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028571 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028571 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028571 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028571 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028571 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028571 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028571 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028571 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028571 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028571 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028571 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028571 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028571 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028571 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028571 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028571 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028571 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028571 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028571 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028571 k( 170) = ( 0.1086957 0.1086956 0.1086957), wk = 0.0028571 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028571 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028571 k( 173) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0028571 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028571 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028571 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028571 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028571 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028571 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028571 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028571 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028571 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028571 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028571 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028571 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028571 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028571 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028571 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028571 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028571 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028571 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028571 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028571 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028571 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028571 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028571 k( 196) = ( 0.3913044 0.3913043 0.3913044), wk = 0.0028571 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028571 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028571 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028571 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028571 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028571 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028571 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028571 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028571 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028571 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 208) = ( 0.5039062 0.4921875 0.5039063), wk = 0.0028571 k( 209) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028571 k( 210) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028571 k( 211) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028571 k( 212) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028571 k( 213) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028571 k( 214) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028571 k( 215) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028571 k( 216) = ( 0.5351562 0.4296875 0.5351563), wk = 0.0028571 k( 217) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028571 k( 218) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028571 k( 219) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028571 k( 220) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028571 k( 221) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028571 k( 222) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028571 k( 223) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028571 k( 224) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028571 k( 225) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028571 k( 226) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028571 k( 227) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028571 k( 228) = ( 0.5820312 0.3359375 0.5820313), wk = 0.0028571 k( 229) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028571 k( 230) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028571 k( 231) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028571 k( 232) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028571 k( 233) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028571 k( 234) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028571 k( 235) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028571 k( 236) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028571 k( 237) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028571 k( 238) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028571 k( 239) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 241) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028571 k( 242) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028571 k( 243) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028571 k( 244) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028571 k( 245) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028571 k( 246) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028571 k( 247) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028571 k( 248) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028571 k( 249) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028571 k( 250) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028571 k( 251) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028571 k( 252) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028571 k( 253) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028571 k( 254) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028571 k( 255) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028571 k( 256) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028571 k( 257) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028571 k( 258) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028571 k( 259) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 261) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028571 k( 262) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028571 k( 263) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028571 k( 264) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028571 k( 265) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028571 k( 266) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028571 k( 267) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028571 k( 268) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028571 k( 269) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028571 k( 270) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028571 k( 271) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028571 k( 272) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028571 k( 273) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028571 k( 274) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028571 k( 275) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028571 k( 276) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028571 k( 277) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028571 k( 278) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028571 k( 279) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028571 k( 280) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028571 k( 281) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028571 k( 282) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028571 k( 283) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028571 k( 284) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028571 k( 285) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028571 k( 286) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028571 k( 287) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028571 k( 288) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028571 k( 289) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028571 k( 290) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028571 k( 291) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028571 k( 292) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028571 k( 293) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028571 k( 294) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028571 k( 295) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028571 k( 296) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028571 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 299) = ( 0.4960938 0.4960937 0.5078125), wk = 0.0028571 k( 300) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028571 k( 301) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028571 k( 302) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028571 k( 303) = ( 0.4804688 0.4804687 0.5390625), wk = 0.0028571 k( 304) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028571 k( 305) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028571 k( 306) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028571 k( 307) = ( 0.4648438 0.4648437 0.5703125), wk = 0.0028571 k( 308) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028571 k( 309) = ( 0.4570312 0.4570312 0.5859375), wk = 0.0028571 k( 310) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028571 k( 311) = ( 0.4492188 0.4492187 0.6015625), wk = 0.0028571 k( 312) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028571 k( 313) = ( 0.4414062 0.4414062 0.6171875), wk = 0.0028571 k( 314) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028571 k( 315) = ( 0.4335938 0.4335937 0.6328125), wk = 0.0028571 k( 316) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028571 k( 317) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028571 k( 318) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028571 k( 319) = ( 0.4179688 0.4179687 0.6640625), wk = 0.0028571 k( 320) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028571 k( 321) = ( 0.4101562 0.4101562 0.6796875), wk = 0.0028571 k( 322) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028571 k( 323) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028571 k( 324) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028571 k( 325) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028571 k( 326) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028571 k( 327) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028571 k( 328) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028571 k( 329) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028571 k( 330) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 331) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 332) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028571 k( 333) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028571 k( 334) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028571 k( 335) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028571 k( 336) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028571 k( 337) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028571 k( 338) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028571 k( 339) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028571 k( 340) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028571 k( 341) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028571 k( 342) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028571 k( 343) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028571 k( 344) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028571 k( 345) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028571 k( 346) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028571 k( 347) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028571 k( 348) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028571 k( 349) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028571 k( 350) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 Dense grid: 7991 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 5577 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 46, 20) NL pseudopotentials 0.01 Mb ( 23, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 221) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 46, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) The potential is recalculated from file : ./Se.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 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.4 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.6 secs Computing kpt #: 5 total cpu time spent up to now is 1.7 secs Computing kpt #: 6 total cpu time spent up to now is 1.8 secs Computing kpt #: 7 total cpu time spent up to now is 1.8 secs Computing kpt #: 8 total cpu time spent up to now is 1.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.0 secs Computing kpt #: 10 total cpu time spent up to now is 2.0 secs Computing kpt #: 11 total cpu time spent up to now is 2.1 secs Computing kpt #: 12 total cpu time spent up to now is 2.2 secs Computing kpt #: 13 total cpu time spent up to now is 2.2 secs Computing kpt #: 14 total cpu time spent up to now is 2.3 secs Computing kpt #: 15 total cpu time spent up to now is 2.3 secs Computing kpt #: 16 total cpu time spent up to now is 2.4 secs Computing kpt #: 17 total cpu time spent up to now is 2.5 secs Computing kpt #: 18 total cpu time spent up to now is 2.5 secs Computing kpt #: 19 total cpu time spent up to now is 2.6 secs Computing kpt #: 20 total cpu time spent up to now is 2.6 secs Computing kpt #: 21 total cpu time spent up to now is 2.7 secs Computing kpt #: 22 total cpu time spent up to now is 2.7 secs Computing kpt #: 23 total cpu time spent up to now is 2.8 secs Computing kpt #: 24 total cpu time spent up to now is 2.9 secs Computing kpt #: 25 total cpu time spent up to now is 2.9 secs Computing kpt #: 26 total cpu time spent up to now is 3.0 secs Computing kpt #: 27 total cpu time spent up to now is 3.0 secs Computing kpt #: 28 total cpu time spent up to now is 3.1 secs Computing kpt #: 29 total cpu time spent up to now is 3.1 secs Computing kpt #: 30 total cpu time spent up to now is 3.3 secs Computing kpt #: 31 total cpu time spent up to now is 3.3 secs Computing kpt #: 32 total cpu time spent up to now is 3.4 secs Computing kpt #: 33 total cpu time spent up to now is 3.4 secs Computing kpt #: 34 total cpu time spent up to now is 3.5 secs Computing kpt #: 35 total cpu time spent up to now is 3.5 secs Computing kpt #: 36 total cpu time spent up to now is 3.6 secs Computing kpt #: 37 total cpu time spent up to now is 3.7 secs Computing kpt #: 38 total cpu time spent up to now is 3.7 secs Computing kpt #: 39 total cpu time spent up to now is 3.8 secs Computing kpt #: 40 total cpu time spent up to now is 3.8 secs Computing kpt #: 41 total cpu time spent up to now is 3.9 secs Computing kpt #: 42 total cpu time spent up to now is 3.9 secs Computing kpt #: 43 total cpu time spent up to now is 4.0 secs Computing kpt #: 44 total cpu time spent up to now is 4.0 secs Computing kpt #: 45 total cpu time spent up to now is 4.1 secs Computing kpt #: 46 total cpu time spent up to now is 4.1 secs Computing kpt #: 47 total cpu time spent up to now is 4.2 secs Computing kpt #: 48 total cpu time spent up to now is 4.2 secs Computing kpt #: 49 total cpu time spent up to now is 4.3 secs Computing kpt #: 50 total cpu time spent up to now is 4.4 secs Computing kpt #: 51 total cpu time spent up to now is 4.4 secs Computing kpt #: 52 total cpu time spent up to now is 4.5 secs Computing kpt #: 53 total cpu time spent up to now is 4.5 secs Computing kpt #: 54 total cpu time spent up to now is 4.6 secs Computing kpt #: 55 total cpu time spent up to now is 4.6 secs Computing kpt #: 56 total cpu time spent up to now is 4.7 secs Computing kpt #: 57 total cpu time spent up to now is 4.7 secs Computing kpt #: 58 total cpu time spent up to now is 4.8 secs Computing kpt #: 59 total cpu time spent up to now is 4.8 secs Computing kpt #: 60 total cpu time spent up to now is 4.9 secs Computing kpt #: 61 total cpu time spent up to now is 4.9 secs Computing kpt #: 62 total cpu time spent up to now is 5.0 secs Computing kpt #: 63 total cpu time spent up to now is 5.0 secs Computing kpt #: 64 total cpu time spent up to now is 5.1 secs Computing kpt #: 65 total cpu time spent up to now is 5.1 secs Computing kpt #: 66 total cpu time spent up to now is 5.2 secs Computing kpt #: 67 total cpu time spent up to now is 5.2 secs Computing kpt #: 68 total cpu time spent up to now is 5.3 secs Computing kpt #: 69 total cpu time spent up to now is 5.3 secs Computing kpt #: 70 total cpu time spent up to now is 5.4 secs Computing kpt #: 71 total cpu time spent up to now is 5.4 secs Computing kpt #: 72 total cpu time spent up to now is 5.5 secs Computing kpt #: 73 total cpu time spent up to now is 5.5 secs Computing kpt #: 74 total cpu time spent up to now is 5.6 secs Computing kpt #: 75 total cpu time spent up to now is 5.6 secs Computing kpt #: 76 total cpu time spent up to now is 5.7 secs Computing kpt #: 77 total cpu time spent up to now is 5.7 secs Computing kpt #: 78 total cpu time spent up to now is 5.8 secs Computing kpt #: 79 total cpu time spent up to now is 5.8 secs Computing kpt #: 80 total cpu time spent up to now is 5.9 secs Computing kpt #: 81 total cpu time spent up to now is 5.9 secs Computing kpt #: 82 total cpu time spent up to now is 6.0 secs Computing kpt #: 83 total cpu time spent up to now is 6.0 secs Computing kpt #: 84 total cpu time spent up to now is 6.1 secs Computing kpt #: 85 total cpu time spent up to now is 6.2 secs Computing kpt #: 86 total cpu time spent up to now is 6.2 secs Computing kpt #: 87 total cpu time spent up to now is 6.3 secs Computing kpt #: 88 total cpu time spent up to now is 6.3 secs Computing kpt #: 89 total cpu time spent up to now is 6.4 secs Computing kpt #: 90 total cpu time spent up to now is 6.4 secs Computing kpt #: 91 total cpu time spent up to now is 6.5 secs Computing kpt #: 92 total cpu time spent up to now is 6.5 secs Computing kpt #: 93 total cpu time spent up to now is 6.6 secs Computing kpt #: 94 total cpu time spent up to now is 6.6 secs Computing kpt #: 95 total cpu time spent up to now is 6.7 secs Computing kpt #: 96 total cpu time spent up to now is 6.7 secs Computing kpt #: 97 total cpu time spent up to now is 6.8 secs Computing kpt #: 98 total cpu time spent up to now is 6.8 secs Computing kpt #: 99 total cpu time spent up to now is 6.9 secs Computing kpt #: 100 total cpu time spent up to now is 7.0 secs Computing kpt #: 101 total cpu time spent up to now is 7.0 secs Computing kpt #: 102 total cpu time spent up to now is 7.1 secs Computing kpt #: 103 total cpu time spent up to now is 7.1 secs Computing kpt #: 104 total cpu time spent up to now is 7.2 secs Computing kpt #: 105 total cpu time spent up to now is 7.2 secs Computing kpt #: 106 total cpu time spent up to now is 7.3 secs Computing kpt #: 107 total cpu time spent up to now is 7.4 secs Computing kpt #: 108 total cpu time spent up to now is 7.5 secs Computing kpt #: 109 total cpu time spent up to now is 7.5 secs Computing kpt #: 110 total cpu time spent up to now is 7.6 secs Computing kpt #: 111 total cpu time spent up to now is 7.6 secs Computing kpt #: 112 total cpu time spent up to now is 7.7 secs Computing kpt #: 113 total cpu time spent up to now is 7.8 secs Computing kpt #: 114 total cpu time spent up to now is 7.8 secs Computing kpt #: 115 total cpu time spent up to now is 7.9 secs Computing kpt #: 116 total cpu time spent up to now is 7.9 secs Computing kpt #: 117 total cpu time spent up to now is 8.0 secs Computing kpt #: 118 total cpu time spent up to now is 8.1 secs Computing kpt #: 119 total cpu time spent up to now is 8.1 secs Computing kpt #: 120 total cpu time spent up to now is 8.2 secs Computing kpt #: 121 total cpu time spent up to now is 8.5 secs Computing kpt #: 122 total cpu time spent up to now is 8.6 secs Computing kpt #: 123 total cpu time spent up to now is 8.7 secs Computing kpt #: 124 total cpu time spent up to now is 8.7 secs Computing kpt #: 125 total cpu time spent up to now is 8.8 secs Computing kpt #: 126 total cpu time spent up to now is 8.8 secs Computing kpt #: 127 total cpu time spent up to now is 8.9 secs Computing kpt #: 128 total cpu time spent up to now is 9.0 secs Computing kpt #: 129 total cpu time spent up to now is 9.0 secs Computing kpt #: 130 total cpu time spent up to now is 9.1 secs Computing kpt #: 131 total cpu time spent up to now is 9.2 secs Computing kpt #: 132 total cpu time spent up to now is 9.2 secs Computing kpt #: 133 total cpu time spent up to now is 9.3 secs Computing kpt #: 134 total cpu time spent up to now is 9.3 secs Computing kpt #: 135 total cpu time spent up to now is 9.4 secs Computing kpt #: 136 total cpu time spent up to now is 9.5 secs Computing kpt #: 137 total cpu time spent up to now is 9.5 secs Computing kpt #: 138 total cpu time spent up to now is 9.6 secs Computing kpt #: 139 total cpu time spent up to now is 9.7 secs Computing kpt #: 140 total cpu time spent up to now is 9.7 secs Computing kpt #: 141 total cpu time spent up to now is 9.8 secs Computing kpt #: 142 total cpu time spent up to now is 9.8 secs Computing kpt #: 143 total cpu time spent up to now is 9.9 secs Computing kpt #: 144 total cpu time spent up to now is 10.0 secs Computing kpt #: 145 total cpu time spent up to now is 10.0 secs Computing kpt #: 146 total cpu time spent up to now is 10.1 secs Computing kpt #: 147 total cpu time spent up to now is 10.2 secs Computing kpt #: 148 total cpu time spent up to now is 10.2 secs Computing kpt #: 149 total cpu time spent up to now is 10.3 secs Computing kpt #: 150 total cpu time spent up to now is 10.3 secs Computing kpt #: 151 total cpu time spent up to now is 10.4 secs Computing kpt #: 152 total cpu time spent up to now is 10.5 secs Computing kpt #: 153 total cpu time spent up to now is 10.5 secs Computing kpt #: 154 total cpu time spent up to now is 10.6 secs Computing kpt #: 155 total cpu time spent up to now is 10.7 secs Computing kpt #: 156 total cpu time spent up to now is 10.8 secs Computing kpt #: 157 total cpu time spent up to now is 10.9 secs Computing kpt #: 158 total cpu time spent up to now is 11.0 secs Computing kpt #: 159 total cpu time spent up to now is 11.1 secs Computing kpt #: 160 total cpu time spent up to now is 11.1 secs Computing kpt #: 161 total cpu time spent up to now is 11.2 secs Computing kpt #: 162 total cpu time spent up to now is 11.3 secs Computing kpt #: 163 total cpu time spent up to now is 11.3 secs Computing kpt #: 164 total cpu time spent up to now is 11.4 secs Computing kpt #: 165 total cpu time spent up to now is 11.5 secs Computing kpt #: 166 total cpu time spent up to now is 11.5 secs Computing kpt #: 167 total cpu time spent up to now is 11.6 secs Computing kpt #: 168 total cpu time spent up to now is 11.6 secs Computing kpt #: 169 total cpu time spent up to now is 11.7 secs Computing kpt #: 170 total cpu time spent up to now is 11.8 secs Computing kpt #: 171 total cpu time spent up to now is 11.8 secs Computing kpt #: 172 total cpu time spent up to now is 11.9 secs Computing kpt #: 173 total cpu time spent up to now is 11.9 secs Computing kpt #: 174 total cpu time spent up to now is 12.0 secs Computing kpt #: 175 total cpu time spent up to now is 12.1 secs Computing kpt #: 176 total cpu time spent up to now is 12.1 secs Computing kpt #: 177 total cpu time spent up to now is 12.2 secs Computing kpt #: 178 total cpu time spent up to now is 12.3 secs Computing kpt #: 179 total cpu time spent up to now is 12.4 secs Computing kpt #: 180 total cpu time spent up to now is 12.5 secs Computing kpt #: 181 total cpu time spent up to now is 12.5 secs Computing kpt #: 182 total cpu time spent up to now is 12.6 secs Computing kpt #: 183 total cpu time spent up to now is 12.7 secs Computing kpt #: 184 total cpu time spent up to now is 12.8 secs Computing kpt #: 185 total cpu time spent up to now is 12.9 secs Computing kpt #: 186 total cpu time spent up to now is 13.0 secs Computing kpt #: 187 total cpu time spent up to now is 13.0 secs Computing kpt #: 188 total cpu time spent up to now is 13.1 secs Computing kpt #: 189 total cpu time spent up to now is 13.2 secs Computing kpt #: 190 total cpu time spent up to now is 13.3 secs Computing kpt #: 191 total cpu time spent up to now is 13.4 secs Computing kpt #: 192 total cpu time spent up to now is 13.5 secs Computing kpt #: 193 total cpu time spent up to now is 13.6 secs Computing kpt #: 194 total cpu time spent up to now is 13.7 secs Computing kpt #: 195 total cpu time spent up to now is 13.8 secs Computing kpt #: 196 total cpu time spent up to now is 13.9 secs Computing kpt #: 197 total cpu time spent up to now is 14.0 secs Computing kpt #: 198 total cpu time spent up to now is 14.1 secs Computing kpt #: 199 total cpu time spent up to now is 14.2 secs Computing kpt #: 200 total cpu time spent up to now is 14.3 secs Computing kpt #: 201 total cpu time spent up to now is 14.3 secs Computing kpt #: 202 total cpu time spent up to now is 14.4 secs Computing kpt #: 203 total cpu time spent up to now is 14.5 secs Computing kpt #: 204 total cpu time spent up to now is 14.5 secs Computing kpt #: 205 total cpu time spent up to now is 14.6 secs Computing kpt #: 206 total cpu time spent up to now is 14.6 secs Computing kpt #: 207 total cpu time spent up to now is 14.7 secs Computing kpt #: 208 total cpu time spent up to now is 14.8 secs Computing kpt #: 209 total cpu time spent up to now is 14.8 secs Computing kpt #: 210 total cpu time spent up to now is 14.9 secs Computing kpt #: 211 total cpu time spent up to now is 14.9 secs Computing kpt #: 212 total cpu time spent up to now is 15.0 secs Computing kpt #: 213 total cpu time spent up to now is 15.1 secs Computing kpt #: 214 total cpu time spent up to now is 15.1 secs Computing kpt #: 215 total cpu time spent up to now is 15.2 secs Computing kpt #: 216 total cpu time spent up to now is 15.2 secs Computing kpt #: 217 total cpu time spent up to now is 15.3 secs Computing kpt #: 218 total cpu time spent up to now is 15.4 secs Computing kpt #: 219 total cpu time spent up to now is 15.4 secs Computing kpt #: 220 total cpu time spent up to now is 15.5 secs Computing kpt #: 221 total cpu time spent up to now is 15.6 secs Computing kpt #: 222 total cpu time spent up to now is 15.6 secs Computing kpt #: 223 total cpu time spent up to now is 15.7 secs Computing kpt #: 224 total cpu time spent up to now is 15.8 secs Computing kpt #: 225 total cpu time spent up to now is 15.8 secs Computing kpt #: 226 total cpu time spent up to now is 15.9 secs Computing kpt #: 227 total cpu time spent up to now is 16.0 secs Computing kpt #: 228 total cpu time spent up to now is 16.1 secs Computing kpt #: 229 total cpu time spent up to now is 16.1 secs Computing kpt #: 230 total cpu time spent up to now is 16.2 secs Computing kpt #: 231 total cpu time spent up to now is 16.3 secs Computing kpt #: 232 total cpu time spent up to now is 16.3 secs Computing kpt #: 233 total cpu time spent up to now is 16.4 secs Computing kpt #: 234 total cpu time spent up to now is 16.5 secs Computing kpt #: 235 total cpu time spent up to now is 16.5 secs Computing kpt #: 236 total cpu time spent up to now is 16.6 secs Computing kpt #: 237 total cpu time spent up to now is 16.7 secs Computing kpt #: 238 total cpu time spent up to now is 16.7 secs Computing kpt #: 239 total cpu time spent up to now is 16.8 secs Computing kpt #: 240 total cpu time spent up to now is 16.8 secs Computing kpt #: 241 total cpu time spent up to now is 16.9 secs Computing kpt #: 242 total cpu time spent up to now is 16.9 secs Computing kpt #: 243 total cpu time spent up to now is 17.0 secs Computing kpt #: 244 total cpu time spent up to now is 17.0 secs Computing kpt #: 245 total cpu time spent up to now is 17.1 secs Computing kpt #: 246 total cpu time spent up to now is 17.2 secs Computing kpt #: 247 total cpu time spent up to now is 17.2 secs Computing kpt #: 248 total cpu time spent up to now is 17.3 secs Computing kpt #: 249 total cpu time spent up to now is 17.3 secs Computing kpt #: 250 total cpu time spent up to now is 17.4 secs Computing kpt #: 251 total cpu time spent up to now is 17.4 secs Computing kpt #: 252 total cpu time spent up to now is 17.5 secs Computing kpt #: 253 total cpu time spent up to now is 17.5 secs Computing kpt #: 254 total cpu time spent up to now is 17.6 secs Computing kpt #: 255 total cpu time spent up to now is 17.6 secs Computing kpt #: 256 total cpu time spent up to now is 17.7 secs Computing kpt #: 257 total cpu time spent up to now is 17.7 secs Computing kpt #: 258 total cpu time spent up to now is 17.8 secs Computing kpt #: 259 total cpu time spent up to now is 17.8 secs Computing kpt #: 260 total cpu time spent up to now is 17.9 secs Computing kpt #: 261 total cpu time spent up to now is 17.9 secs Computing kpt #: 262 total cpu time spent up to now is 18.0 secs Computing kpt #: 263 total cpu time spent up to now is 18.0 secs Computing kpt #: 264 total cpu time spent up to now is 18.1 secs Computing kpt #: 265 total cpu time spent up to now is 18.1 secs Computing kpt #: 266 total cpu time spent up to now is 18.2 secs Computing kpt #: 267 total cpu time spent up to now is 18.3 secs Computing kpt #: 268 total cpu time spent up to now is 18.3 secs Computing kpt #: 269 total cpu time spent up to now is 18.4 secs Computing kpt #: 270 total cpu time spent up to now is 18.4 secs Computing kpt #: 271 total cpu time spent up to now is 18.5 secs Computing kpt #: 272 total cpu time spent up to now is 18.5 secs Computing kpt #: 273 total cpu time spent up to now is 18.6 secs Computing kpt #: 274 total cpu time spent up to now is 18.6 secs Computing kpt #: 275 total cpu time spent up to now is 18.7 secs Computing kpt #: 276 total cpu time spent up to now is 18.7 secs Computing kpt #: 277 total cpu time spent up to now is 18.8 secs Computing kpt #: 278 total cpu time spent up to now is 18.8 secs Computing kpt #: 279 total cpu time spent up to now is 18.9 secs Computing kpt #: 280 total cpu time spent up to now is 19.0 secs Computing kpt #: 281 total cpu time spent up to now is 19.0 secs Computing kpt #: 282 total cpu time spent up to now is 19.1 secs Computing kpt #: 283 total cpu time spent up to now is 19.1 secs Computing kpt #: 284 total cpu time spent up to now is 19.2 secs Computing kpt #: 285 total cpu time spent up to now is 19.3 secs Computing kpt #: 286 total cpu time spent up to now is 19.3 secs Computing kpt #: 287 total cpu time spent up to now is 19.4 secs Computing kpt #: 288 total cpu time spent up to now is 19.4 secs Computing kpt #: 289 total cpu time spent up to now is 19.5 secs Computing kpt #: 290 total cpu time spent up to now is 19.6 secs Computing kpt #: 291 total cpu time spent up to now is 19.6 secs Computing kpt #: 292 total cpu time spent up to now is 19.7 secs Computing kpt #: 293 total cpu time spent up to now is 19.8 secs Computing kpt #: 294 total cpu time spent up to now is 19.8 secs Computing kpt #: 295 total cpu time spent up to now is 19.9 secs Computing kpt #: 296 total cpu time spent up to now is 19.9 secs Computing kpt #: 297 total cpu time spent up to now is 20.0 secs Computing kpt #: 298 total cpu time spent up to now is 20.1 secs Computing kpt #: 299 total cpu time spent up to now is 20.1 secs Computing kpt #: 300 total cpu time spent up to now is 20.2 secs Computing kpt #: 301 total cpu time spent up to now is 20.2 secs Computing kpt #: 302 total cpu time spent up to now is 20.3 secs Computing kpt #: 303 total cpu time spent up to now is 20.4 secs Computing kpt #: 304 total cpu time spent up to now is 20.4 secs Computing kpt #: 305 total cpu time spent up to now is 20.5 secs Computing kpt #: 306 total cpu time spent up to now is 20.5 secs Computing kpt #: 307 total cpu time spent up to now is 20.6 secs Computing kpt #: 308 total cpu time spent up to now is 20.7 secs Computing kpt #: 309 total cpu time spent up to now is 20.7 secs Computing kpt #: 310 total cpu time spent up to now is 20.8 secs Computing kpt #: 311 total cpu time spent up to now is 20.9 secs Computing kpt #: 312 total cpu time spent up to now is 20.9 secs Computing kpt #: 313 total cpu time spent up to now is 21.0 secs Computing kpt #: 314 total cpu time spent up to now is 21.1 secs Computing kpt #: 315 total cpu time spent up to now is 21.1 secs Computing kpt #: 316 total cpu time spent up to now is 21.2 secs Computing kpt #: 317 total cpu time spent up to now is 21.3 secs Computing kpt #: 318 total cpu time spent up to now is 21.3 secs Computing kpt #: 319 total cpu time spent up to now is 21.4 secs Computing kpt #: 320 total cpu time spent up to now is 21.5 secs Computing kpt #: 321 total cpu time spent up to now is 21.6 secs Computing kpt #: 322 total cpu time spent up to now is 21.6 secs Computing kpt #: 323 total cpu time spent up to now is 21.7 secs Computing kpt #: 324 total cpu time spent up to now is 21.8 secs Computing kpt #: 325 total cpu time spent up to now is 21.8 secs Computing kpt #: 326 total cpu time spent up to now is 21.9 secs Computing kpt #: 327 total cpu time spent up to now is 22.0 secs Computing kpt #: 328 total cpu time spent up to now is 22.0 secs Computing kpt #: 329 total cpu time spent up to now is 22.1 secs Computing kpt #: 330 total cpu time spent up to now is 22.1 secs Computing kpt #: 331 total cpu time spent up to now is 22.2 secs Computing kpt #: 332 total cpu time spent up to now is 22.2 secs Computing kpt #: 333 total cpu time spent up to now is 22.3 secs Computing kpt #: 334 total cpu time spent up to now is 22.4 secs Computing kpt #: 335 total cpu time spent up to now is 22.4 secs Computing kpt #: 336 total cpu time spent up to now is 22.5 secs Computing kpt #: 337 total cpu time spent up to now is 22.5 secs Computing kpt #: 338 total cpu time spent up to now is 22.6 secs Computing kpt #: 339 total cpu time spent up to now is 22.6 secs Computing kpt #: 340 total cpu time spent up to now is 22.7 secs Computing kpt #: 341 total cpu time spent up to now is 22.7 secs Computing kpt #: 342 total cpu time spent up to now is 22.8 secs Computing kpt #: 343 total cpu time spent up to now is 22.8 secs Computing kpt #: 344 total cpu time spent up to now is 22.9 secs Computing kpt #: 345 total cpu time spent up to now is 22.9 secs Computing kpt #: 346 total cpu time spent up to now is 23.0 secs Computing kpt #: 347 total cpu time spent up to now is 23.0 secs Computing kpt #: 348 total cpu time spent up to now is 23.1 secs Computing kpt #: 349 total cpu time spent up to now is 23.1 secs Computing kpt #: 350 total cpu time spent up to now is 23.2 secs ethr = 8.33E-08, avg # of iterations = 14.5 total cpu time spent up to now is 23.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): -10.8244 -10.8244 -4.3870 -4.3870 1.2471 1.2471 1.6472 1.6472 1.6472 1.6472 4.1984 4.1984 4.5876 4.5876 4.5876 4.5876 9.8051 9.8051 12.9941 12.9941 k = 0.0094-0.0054 0.0077 ( 709 PWs) bands (ev): -10.8235 -10.8235 -4.3901 -4.3901 1.2464 1.2464 1.6439 1.6439 1.6481 1.6481 4.2006 4.2006 4.5874 4.5874 4.5910 4.5910 9.8098 9.8098 12.9816 12.9816 k = 0.0189-0.0109 0.0154 ( 713 PWs) bands (ev): -10.8207 -10.8207 -4.3992 -4.3992 1.2444 1.2444 1.6341 1.6341 1.6512 1.6512 4.2075 4.2075 4.5873 4.5873 4.6021 4.6021 9.8239 9.8239 12.9451 12.9451 k = 0.0283-0.0163 0.0231 ( 713 PWs) bands (ev): -10.8160 -10.8160 -4.4144 -4.4144 1.2405 1.2405 1.6181 1.6181 1.6569 1.6569 4.2180 4.2180 4.5883 4.5883 4.6203 4.6203 9.8473 9.8473 12.8883 12.8883 k = 0.0377-0.0218 0.0308 ( 705 PWs) bands (ev): -10.8095 -10.8095 -4.4354 -4.4354 1.2340 1.2340 1.5962 1.5962 1.6662 1.6662 4.2303 4.2303 4.5920 4.5920 4.6458 4.6458 9.8798 9.8798 12.8140 12.8140 k = 0.0472-0.0272 0.0385 ( 693 PWs) bands (ev): -10.8011 -10.8011 -4.4622 -4.4622 1.2243 1.2243 1.5689 1.5689 1.6799 1.6799 4.2422 4.2422 4.6007 4.6007 4.6782 4.6782 9.9213 9.9213 12.7240 12.7240 k = 0.0566-0.0327 0.0462 ( 693 PWs) bands (ev): -10.7908 -10.7908 -4.4946 -4.4946 1.2103 1.2103 1.5365 1.5365 1.6984 1.6984 4.2502 4.2502 4.6164 4.6164 4.7167 4.7167 9.9714 9.9714 12.6223 12.6223 k = 0.0660-0.0381 0.0539 ( 693 PWs) bands (ev): -10.7787 -10.7787 -4.5323 -4.5323 1.1918 1.1918 1.4996 1.4996 1.7225 1.7225 4.2522 4.2522 4.6417 4.6417 4.7613 4.7613 10.0299 10.0299 12.5118 12.5118 k = 0.0755-0.0436 0.0616 ( 693 PWs) bands (ev): -10.7647 -10.7647 -4.5751 -4.5751 1.1689 1.1689 1.4588 1.4588 1.7522 1.7522 4.2468 4.2468 4.6775 4.6775 4.8116 4.8116 10.0964 10.0964 12.3949 12.3949 k = 0.0849-0.0490 0.0693 ( 693 PWs) bands (ev): -10.7489 -10.7489 -4.6228 -4.6228 1.1416 1.1416 1.4146 1.4146 1.7873 1.7873 4.2340 4.2340 4.7237 4.7237 4.8672 4.8672 10.1707 10.1707 12.2738 12.2738 k = 0.0943-0.0545 0.0770 ( 693 PWs) bands (ev): -10.7312 -10.7312 -4.6751 -4.6751 1.1104 1.1104 1.3675 1.3675 1.8276 1.8276 4.2147 4.2147 4.7792 4.7792 4.9278 4.9278 10.2522 10.2522 12.1501 12.1501 k = 0.1038-0.0599 0.0847 ( 693 PWs) bands (ev): -10.7117 -10.7117 -4.7316 -4.7316 1.0758 1.0758 1.3181 1.3181 1.8724 1.8724 4.1900 4.1900 4.8425 4.8425 4.9929 4.9929 10.3407 10.3407 12.0253 12.0253 k = 0.1132-0.0654 0.0924 ( 693 PWs) bands (ev): -10.6903 -10.6903 -4.7922 -4.7922 1.0381 1.0381 1.2667 1.2667 1.9214 1.9214 4.1611 4.1611 4.9123 4.9123 5.0621 5.0621 10.4356 10.4356 11.9005 11.9005 k = 0.1226-0.0708 0.1001 ( 689 PWs) bands (ev): -10.6671 -10.6671 -4.8566 -4.8566 0.9981 0.9981 1.2139 1.2139 1.9739 1.9739 4.1290 4.1290 4.9877 4.9877 5.1351 5.1351 10.5367 10.5367 11.7768 11.7768 k = 0.1321-0.0763 0.1078 ( 693 PWs) bands (ev): -10.6421 -10.6421 -4.9244 -4.9244 0.9559 0.9559 1.1598 1.1598 2.0294 2.0294 4.0943 4.0943 5.0677 5.0677 5.2115 5.2115 10.6433 10.6433 11.6550 11.6550 k = 0.1415-0.0817 0.1155 ( 693 PWs) bands (ev): -10.6153 -10.6153 -4.9954 -4.9954 0.9122 0.9122 1.1050 1.1050 2.0874 2.0874 4.0577 4.0577 5.1516 5.1516 5.2910 5.2910 10.7552 10.7552 11.5359 11.5359 k = 0.1509-0.0871 0.1232 ( 693 PWs) bands (ev): -10.5867 -10.5867 -5.0694 -5.0694 0.8672 0.8672 1.0497 1.0497 2.1473 2.1473 4.0197 4.0197 5.2387 5.2387 5.3734 5.3734 10.8718 10.8718 11.4202 11.4202 k = 0.1604-0.0926 0.1309 ( 689 PWs) bands (ev): -10.5563 -10.5563 -5.1460 -5.1460 0.8214 0.8214 0.9941 0.9941 2.2087 2.2087 3.9808 3.9808 5.3288 5.3288 5.4583 5.4583 10.9928 10.9928 11.3084 11.3084 k = 0.1698-0.0980 0.1387 ( 689 PWs) bands (ev): -10.5241 -10.5241 -5.2251 -5.2251 0.7750 0.7750 0.9385 0.9385 2.2711 2.2711 3.9413 3.9413 5.4213 5.4213 5.5453 5.5453 11.1176 11.1176 11.2011 11.2011 k = 0.1792-0.1035 0.1464 ( 689 PWs) bands (ev): -10.4902 -10.4902 -5.3063 -5.3063 0.7282 0.7282 0.8831 0.8831 2.3340 2.3340 3.9016 3.9016 5.5157 5.5157 5.6343 5.6343 11.0988 11.0988 11.2456 11.2456 k = 0.1887-0.1089 0.1541 ( 689 PWs) bands (ev): -10.4544 -10.4544 -5.3896 -5.3896 0.6813 0.6813 0.8281 0.8281 2.3971 2.3971 3.8618 3.8618 5.6120 5.6120 5.7250 5.7250 11.0019 11.0019 11.3765 11.3765 k = 0.1981-0.1144 0.1618 ( 681 PWs) bands (ev): -10.4170 -10.4170 -5.4746 -5.4746 0.6345 0.6345 0.7737 0.7737 2.4598 2.4598 3.8225 3.8225 5.7096 5.7096 5.8172 5.8172 10.9129 10.9129 11.5096 11.5096 k = 0.2075-0.1198 0.1695 ( 685 PWs) bands (ev): -10.3778 -10.3778 -5.5613 -5.5613 0.5880 0.5880 0.7199 0.7199 2.5217 2.5217 3.7834 3.7834 5.8084 5.8084 5.9106 5.9106 10.8272 10.8272 11.6442 11.6442 k = 0.2170-0.1253 0.1772 ( 685 PWs) bands (ev): -10.3368 -10.3368 -5.6494 -5.6494 0.5420 0.5420 0.6669 0.6669 2.5827 2.5827 3.7450 3.7450 5.9082 5.9082 6.0051 6.0051 10.7489 10.7489 11.7798 11.7798 k = 0.2264-0.1307 0.1849 ( 685 PWs) bands (ev): -10.2942 -10.2942 -5.7388 -5.7388 0.4965 0.4965 0.6149 0.6149 2.6423 2.6423 3.7074 3.7074 6.0087 6.0087 6.1003 6.1003 10.6775 10.6775 11.9156 11.9156 k = 0.2358-0.1362 0.1926 ( 685 PWs) bands (ev): -10.2498 -10.2498 -5.8292 -5.8292 0.4518 0.4518 0.5640 0.5640 2.7001 2.7001 3.6708 3.6708 6.1096 6.1096 6.1962 6.1962 10.6132 10.6132 12.0506 12.0506 k = 0.2453-0.1416 0.2003 ( 681 PWs) bands (ev): -10.2038 -10.2038 -5.9207 -5.9207 0.4079 0.4079 0.5142 0.5142 2.7558 2.7558 3.6352 3.6352 6.2108 6.2108 6.2925 6.2925 10.5579 10.5579 12.1840 12.1840 k = 0.2547-0.1471 0.2080 ( 681 PWs) bands (ev): -10.1561 -10.1561 -6.0129 -6.0129 0.3651 0.3651 0.4656 0.4656 2.8092 2.8092 3.6008 3.6008 6.3120 6.3120 6.3889 6.3889 10.5087 10.5087 12.3146 12.3146 k = 0.2642-0.1525 0.2157 ( 697 PWs) bands (ev): -10.1068 -10.1068 -6.1059 -6.1059 0.3230 0.3230 0.4181 0.4181 2.8595 2.8595 3.5676 3.5676 6.4128 6.4128 6.4849 6.4849 10.4664 10.4664 12.4412 12.4412 k = 0.2736-0.1580 0.2234 ( 697 PWs) bands (ev): -10.0559 -10.0559 -6.1993 -6.1993 0.2824 0.2824 0.3722 0.3722 2.9075 2.9075 3.5360 3.5360 6.5134 6.5134 6.5810 6.5810 10.4332 10.4332 12.5624 12.5624 k = 0.2830-0.1634 0.2311 ( 701 PWs) bands (ev): -10.0033 -10.0033 -6.2933 -6.2933 0.2429 0.2429 0.3277 0.3277 2.9524 2.9524 3.5057 3.5057 6.6134 6.6134 6.6766 6.6766 10.4082 10.4082 12.6767 12.6767 k = 0.2925-0.1688 0.2388 ( 701 PWs) bands (ev): -9.9491 -9.9491 -6.3875 -6.3875 0.2048 0.2048 0.2848 0.2848 2.9942 2.9942 3.4771 3.4771 6.7126 6.7126 6.7715 6.7715 10.3915 10.3915 12.7824 12.7824 k = 0.3019-0.1743 0.2465 ( 701 PWs) bands (ev): -9.8934 -9.8934 -6.4821 -6.4821 0.1680 0.1680 0.2434 0.2434 3.0327 3.0327 3.4500 3.4500 6.8106 6.8106 6.8654 6.8654 10.3831 10.3831 12.8776 12.8776 k = 0.3113-0.1797 0.2542 ( 697 PWs) bands (ev): -9.8360 -9.8360 -6.5767 -6.5767 0.1327 0.1327 0.2036 0.2036 3.0679 3.0679 3.4246 3.4246 6.9074 6.9074 6.9582 6.9582 10.3832 10.3832 12.9605 12.9605 k = 0.3208-0.1852 0.2619 ( 693 PWs) bands (ev): -9.7772 -9.7772 -6.6715 -6.6715 0.0990 0.0990 0.1655 0.1655 3.0998 3.0998 3.4009 3.4009 7.0028 7.0028 7.0497 7.0497 10.3917 10.3917 13.0292 13.0292 k = 0.3302-0.1906 0.2696 ( 693 PWs) bands (ev): -9.7168 -9.7168 -6.7662 -6.7662 0.0667 0.0667 0.1290 0.1290 3.1283 3.1283 3.3788 3.3788 7.0961 7.0961 7.1393 7.1393 10.4082 10.4082 13.0822 13.0822 k = 0.3396-0.1961 0.2773 ( 693 PWs) bands (ev): -9.6549 -9.6549 -6.8609 -6.8609 0.0361 0.0361 0.0943 0.0943 3.1535 3.1535 3.3585 3.3585 7.1872 7.1872 7.2268 7.2268 10.4328 10.4328 13.1181 13.1181 k = 0.3491-0.2015 0.2850 ( 693 PWs) bands (ev): -9.5916 -9.5916 -6.9554 -6.9554 0.0070 0.0070 0.0613 0.0613 3.1754 3.1754 3.3398 3.3398 7.2758 7.2758 7.3121 7.3121 10.4653 10.4653 13.1363 13.1363 k = 0.3585-0.2070 0.2927 ( 692 PWs) bands (ev): -9.5268 -9.5268 -7.0496 -7.0496 -0.0203 -0.0203 0.0301 0.0301 3.1943 3.1943 3.3229 3.3229 7.3617 7.3617 7.3947 7.3947 10.5055 10.5055 13.1364 13.1364 k = 0.3679-0.2124 0.3004 ( 692 PWs) bands (ev): -9.4606 -9.4606 -7.1436 -7.1436 -0.0459 -0.0459 0.0007 0.0007 3.2102 3.2102 3.3077 3.3077 7.4445 7.4445 7.4743 7.4743 10.5533 10.5533 13.1188 13.1188 k = 0.3774-0.2179 0.3081 ( 692 PWs) bands (ev): -9.3929 -9.3929 -7.2372 -7.2372 -0.0698 -0.0698 -0.0268 -0.0268 3.2233 3.2233 3.2941 3.2941 7.5239 7.5239 7.5507 7.5507 10.6084 10.6084 13.0846 13.0846 k = 0.3868-0.2233 0.3158 ( 700 PWs) bands (ev): -9.3239 -9.3239 -7.3304 -7.3304 -0.0921 -0.0921 -0.0527 -0.0527 3.2339 3.2339 3.2820 3.2820 7.5994 7.5994 7.6234 7.6234 10.6700 10.6700 13.0348 13.0348 k = 0.3962-0.2288 0.3235 ( 700 PWs) bands (ev): -9.2536 -9.2536 -7.4231 -7.4231 -0.1124 -0.1124 -0.0765 -0.0765 3.2421 3.2421 3.2716 3.2716 7.6708 7.6708 7.6921 7.6921 10.7386 10.7386 12.9714 12.9714 k = 0.4057-0.2342 0.3312 ( 692 PWs) bands (ev): -9.1819 -9.1819 -7.5153 -7.5153 -0.1309 -0.1309 -0.0985 -0.0985 3.2481 3.2481 3.2629 3.2629 7.7378 7.7378 7.7566 7.7566 10.8139 10.8139 12.8962 12.8962 k = 0.4151-0.2397 0.3389 ( 692 PWs) bands (ev): -9.1089 -9.1089 -7.6069 -7.6069 -0.1475 -0.1475 -0.1185 -0.1185 3.2523 3.2523 3.2556 3.2556 7.7998 7.7998 7.8162 7.8162 10.8948 10.8948 12.8106 12.8106 k = 0.4245-0.2451 0.3466 ( 692 PWs) bands (ev): -9.0346 -9.0346 -7.6979 -7.6979 -0.1623 -0.1623 -0.1367 -0.1367 3.2498 3.2498 3.2548 3.2548 7.8566 7.8566 7.8708 7.8708 10.9812 10.9812 12.7166 12.7166 k = 0.4340-0.2505 0.3543 ( 692 PWs) bands (ev): -8.9590 -8.9590 -7.7882 -7.7882 -0.1752 -0.1752 -0.1529 -0.1529 3.2454 3.2454 3.2559 3.2559 7.9078 7.9078 7.9199 7.9199 11.0728 11.0728 12.6157 12.6157 k = 0.4434-0.2560 0.3620 ( 700 PWs) bands (ev): -8.8823 -8.8823 -7.8778 -7.8778 -0.1863 -0.1863 -0.1672 -0.1672 3.2422 3.2422 3.2554 3.2554 7.9531 7.9531 7.9631 7.9631 11.1687 11.1687 12.5086 12.5086 k = 0.4528-0.2614 0.3697 ( 692 PWs) bands (ev): -8.8044 -8.8044 -7.9666 -7.9666 -0.1953 -0.1953 -0.1794 -0.1794 3.2403 3.2403 3.2545 3.2545 7.9925 7.9925 8.0006 8.0006 11.2694 11.2694 12.3985 12.3985 k = 0.4623-0.2669 0.3774 ( 692 PWs) bands (ev): -8.7253 -8.7253 -8.0546 -8.0546 -0.2025 -0.2025 -0.1898 -0.1898 3.2393 3.2393 3.2528 3.2528 8.0249 8.0249 8.0313 8.0313 11.3739 11.3739 12.2850 12.2850 k = 0.4717-0.2723 0.3851 ( 692 PWs) bands (ev): -8.6450 -8.6450 -8.1418 -8.1418 -0.2077 -0.2077 -0.1982 -0.1982 3.2393 3.2393 3.2507 3.2507 8.0506 8.0506 8.0553 8.0553 11.4818 11.4818 12.1697 12.1697 k = 0.4811-0.2778 0.3928 ( 692 PWs) bands (ev): -8.5637 -8.5637 -8.2281 -8.2281 -0.2110 -0.2110 -0.2047 -0.2047 3.2401 3.2401 3.2483 3.2483 8.0693 8.0693 8.0724 8.0724 11.5925 11.5925 12.0533 12.0533 k = 0.4906-0.2832 0.4005 ( 692 PWs) bands (ev): -8.4813 -8.4813 -8.3135 -8.3135 -0.2124 -0.2124 -0.2092 -0.2092 3.2415 3.2415 3.2458 3.2458 8.0808 8.0808 8.0824 8.0824 11.7056 11.7056 11.9366 11.9366 k = 0.5000-0.2887 0.4082 ( 692 PWs) bands (ev): -8.3979 -8.3979 -8.3979 -8.3979 -0.2118 -0.2118 -0.2118 -0.2118 3.2435 3.2435 3.2435 3.2435 8.0852 8.0852 8.0852 8.0852 11.8205 11.8205 11.8206 11.8206 k = 0.5000-0.2887 0.4082 ( 692 PWs) bands (ev): -8.3979 -8.3979 -8.3979 -8.3979 -0.2118 -0.2118 -0.2118 -0.2118 3.2435 3.2435 3.2435 3.2435 8.0852 8.0852 8.0852 8.0852 11.8205 11.8205 11.8206 11.8206 k = 0.5000-0.2780 0.4158 ( 692 PWs) bands (ev): -8.3982 -8.3982 -8.3976 -8.3976 -0.2172 -0.2172 -0.2086 -0.2086 3.2400 3.2400 3.2532 3.2532 8.0823 8.0823 8.0824 8.0824 11.8142 11.8142 11.8239 11.8240 k = 0.5000-0.2673 0.4234 ( 692 PWs) bands (ev): -8.3984 -8.3984 -8.3972 -8.3972 -0.2248 -0.2248 -0.2077 -0.2077 3.2428 3.2428 3.2691 3.2691 8.0737 8.0737 8.0738 8.0738 11.8050 11.8050 11.8244 11.8244 k = 0.5000-0.2566 0.4309 ( 692 PWs) bands (ev): -8.3986 -8.3985 -8.3968 -8.3967 -0.2345 -0.2345 -0.2091 -0.2091 3.2517 3.2517 3.2910 3.2910 8.0593 8.0593 8.0597 8.0597 11.7931 11.7931 11.8220 11.8220 k = 0.5000-0.2459 0.4385 ( 696 PWs) bands (ev): -8.3987 -8.3986 -8.3963 -8.3962 -0.2462 -0.2462 -0.2127 -0.2127 3.2666 3.2666 3.3187 3.3188 8.0393 8.0393 8.0401 8.0401 11.7785 11.7785 11.8167 11.8167 k = 0.5000-0.2352 0.4460 ( 700 PWs) bands (ev): -8.3987 -8.3987 -8.3957 -8.3957 -0.2596 -0.2596 -0.2183 -0.2183 3.2873 3.2873 3.3521 3.3521 8.0136 8.0136 8.0150 8.0150 11.7617 11.7617 11.8089 11.8090 k = 0.5000-0.2245 0.4536 ( 700 PWs) bands (ev): -8.3987 -8.3987 -8.3951 -8.3951 -0.2746 -0.2746 -0.2258 -0.2258 3.3136 3.3136 3.3908 3.3908 7.9826 7.9826 7.9850 7.9850 11.7431 11.7431 11.7991 11.7991 k = 0.5000-0.2138 0.4612 ( 700 PWs) bands (ev): -8.3987 -8.3986 -8.3945 -8.3945 -0.2909 -0.2909 -0.2351 -0.2351 3.3451 3.3451 3.4345 3.4346 7.9465 7.9465 7.9501 7.9501 11.7230 11.7230 11.7872 11.7873 k = 0.5000-0.2031 0.4687 ( 698 PWs) bands (ev): -8.3985 -8.3985 -8.3939 -8.3938 -0.3083 -0.3083 -0.2458 -0.2458 3.3815 3.3815 3.4829 3.4829 7.9053 7.9053 7.9105 7.9105 11.7018 11.7018 11.7740 11.7740 k = 0.5000-0.1925 0.4763 ( 702 PWs) bands (ev): -8.3984 -8.3984 -8.3932 -8.3932 -0.3266 -0.3266 -0.2579 -0.2579 3.4222 3.4222 3.5354 3.5354 7.8594 7.8594 7.8668 7.8668 11.6792 11.6792 11.7588 11.7589 k = 0.5000-0.1818 0.4838 ( 700 PWs) bands (ev): -8.3982 -8.3982 -8.3925 -8.3925 -0.3455 -0.3455 -0.2709 -0.2709 3.4671 3.4671 3.5917 3.5917 7.8094 7.8094 7.8193 7.8193 11.6567 11.6567 11.7433 11.7433 k = 0.5000-0.1711 0.4914 ( 698 PWs) bands (ev): -8.3980 -8.3980 -8.3918 -8.3918 -0.3646 -0.3646 -0.2847 -0.2847 3.5153 3.5153 3.6513 3.6513 7.7554 7.7554 7.7683 7.7683 11.6341 11.6341 11.7272 11.7272 k = 0.5000-0.1604 0.4990 ( 702 PWs) bands (ev): -8.3978 -8.3978 -8.3911 -8.3911 -0.3840 -0.3840 -0.2991 -0.2991 3.5664 3.5664 3.7136 3.7136 7.6978 7.6978 7.7144 7.7144 11.6112 11.6112 11.7103 11.7103 k = 0.5000-0.1497 0.5065 ( 698 PWs) bands (ev): -8.3975 -8.3975 -8.3903 -8.3903 -0.4031 -0.4031 -0.3137 -0.3137 3.6200 3.6200 3.7781 3.7781 7.6375 7.6375 7.6582 7.6582 11.5895 11.5896 11.6942 11.6942 k = 0.5000-0.1390 0.5141 ( 698 PWs) bands (ev): -8.3972 -8.3972 -8.3896 -8.3896 -0.4219 -0.4218 -0.3284 -0.3284 3.6752 3.6752 3.8442 3.8442 7.5749 7.5749 7.6002 7.6002 11.5684 11.5684 11.6781 11.6781 k = 0.5000-0.1283 0.5217 ( 698 PWs) bands (ev): -8.3970 -8.3969 -8.3889 -8.3889 -0.4401 -0.4401 -0.3429 -0.3429 3.7314 3.7314 3.9112 3.9112 7.5107 7.5107 7.5412 7.5412 11.5483 11.5483 11.6625 11.6625 k = 0.5000-0.1176 0.5292 ( 698 PWs) bands (ev): -8.3967 -8.3966 -8.3883 -8.3882 -0.4575 -0.4575 -0.3571 -0.3571 3.7879 3.7880 3.9784 3.9784 7.4457 7.4457 7.4819 7.4819 11.5293 11.5293 11.6476 11.6476 k = 0.5000-0.1069 0.5368 ( 694 PWs) bands (ev): -8.3964 -8.3963 -8.3876 -8.3876 -0.4740 -0.4740 -0.3706 -0.3706 3.8441 3.8442 4.0451 4.0451 7.3808 7.3808 7.4231 7.4231 11.5119 11.5119 11.6339 11.6339 k = 0.5000-0.0962 0.5443 ( 698 PWs) bands (ev): -8.3961 -8.3961 -8.3870 -8.3870 -0.4894 -0.4894 -0.3834 -0.3834 3.8989 3.8989 4.1102 4.1102 7.3167 7.3167 7.3655 7.3655 11.4955 11.4955 11.6207 11.6207 k = 0.5000-0.0855 0.5519 ( 700 PWs) bands (ev): -8.3958 -8.3958 -8.3864 -8.3864 -0.5036 -0.5036 -0.3953 -0.3953 3.9515 3.9515 4.1730 4.1730 7.2546 7.2546 7.3102 7.3102 11.4808 11.4808 11.6088 11.6088 k = 0.5000-0.0748 0.5595 ( 700 PWs) bands (ev): -8.3956 -8.3955 -8.3859 -8.3859 -0.5164 -0.5164 -0.4061 -0.4061 4.0011 4.0011 4.2323 4.2323 7.1956 7.1956 7.2581 7.2581 11.4678 11.4678 11.5982 11.5982 k = 0.5000-0.0642 0.5670 ( 700 PWs) bands (ev): -8.3953 -8.3953 -8.3855 -8.3855 -0.5277 -0.5277 -0.4158 -0.4158 4.0467 4.0467 4.2872 4.2872 7.1409 7.1409 7.2102 7.2102 11.4565 11.4565 11.5889 11.5889 k = 0.5000-0.0535 0.5746 ( 700 PWs) bands (ev): -8.3951 -8.3951 -8.3851 -8.3851 -0.5375 -0.5375 -0.4241 -0.4241 4.0873 4.0873 4.3364 4.3364 7.0917 7.0917 7.1675 7.1675 11.4468 11.4468 11.5810 11.5810 k = 0.5000-0.0428 0.5821 ( 696 PWs) bands (ev): -8.3950 -8.3950 -8.3848 -8.3847 -0.5455 -0.5455 -0.4310 -0.4310 4.1222 4.1222 4.3788 4.3788 7.0492 7.0492 7.1310 7.1310 11.4390 11.4390 11.5745 11.5746 k = 0.5000-0.0321 0.5897 ( 700 PWs) bands (ev): -8.3949 -8.3948 -8.3845 -8.3845 -0.5519 -0.5519 -0.4366 -0.4366 4.1503 4.1503 4.4131 4.4131 7.0145 7.0145 7.1014 7.1014 11.4328 11.4328 11.5694 11.5694 k = 0.5000-0.0214 0.5973 ( 700 PWs) bands (ev): -8.3948 -8.3947 -8.3843 -8.3843 -0.5565 -0.5565 -0.4405 -0.4405 4.1709 4.1709 4.4385 4.4385 6.9890 6.9890 7.0797 7.0797 11.4284 11.4284 11.5658 11.5658 k = 0.5000-0.0107 0.6048 ( 700 PWs) bands (ev): -8.3947 -8.3947 -8.3842 -8.3842 -0.5592 -0.5592 -0.4429 -0.4429 4.1836 4.1836 4.4541 4.4541 6.9733 6.9733 7.0664 7.0664 11.4257 11.4257 11.5636 11.5636 k = 0.5000-0.0000 0.6124 ( 700 PWs) bands (ev): -8.3947 -8.3947 -8.3842 -8.3841 -0.5602 -0.5602 -0.4437 -0.4437 4.1878 4.1878 4.4594 4.4594 6.9679 6.9680 7.0619 7.0619 11.4248 11.4248 11.5628 11.5628 k = 0.5000-0.0000 0.6124 ( 700 PWs) bands (ev): -8.3947 -8.3947 -8.3842 -8.3841 -0.5602 -0.5602 -0.4437 -0.4437 4.1878 4.1878 4.4594 4.4594 6.9679 6.9680 7.0619 7.0619 11.4248 11.4248 11.5628 11.5628 k = 0.4934 0.0114 0.6124 ( 700 PWs) bands (ev): -8.4287 -8.4287 -8.3499 -8.3499 -0.5635 -0.5635 -0.4385 -0.4385 4.1753 4.1754 4.4664 4.4664 6.9700 6.9700 7.0646 7.0646 11.4073 11.4073 11.5809 11.5809 k = 0.4868 0.0228 0.6124 ( 700 PWs) bands (ev): -8.4656 -8.4656 -8.3127 -8.3127 -0.5725 -0.5725 -0.4237 -0.4237 4.1393 4.1393 4.4866 4.4866 6.9766 6.9766 7.0719 7.0719 11.3651 11.3651 11.6249 11.6250 k = 0.4803 0.0342 0.6124 ( 696 PWs) bands (ev): -8.5005 -8.5005 -8.2771 -8.2771 -0.5853 -0.5853 -0.4017 -0.4017 4.0852 4.0852 4.5154 4.5154 6.9881 6.9881 7.0830 7.0830 11.3120 11.3120 11.6818 11.6818 k = 0.4737 0.0456 0.6124 ( 696 PWs) bands (ev): -8.5335 -8.5335 -8.2433 -8.2433 -0.5997 -0.5997 -0.3746 -0.3746 4.0186 4.0186 4.5483 4.5483 7.0041 7.0041 7.0973 7.0973 11.2535 11.2535 11.7456 11.7456 k = 0.4671 0.0570 0.6124 ( 700 PWs) bands (ev): -8.5644 -8.5644 -8.2114 -8.2114 -0.6147 -0.6147 -0.3438 -0.3438 3.9436 3.9436 4.5825 4.5825 7.0239 7.0239 7.1142 7.1142 11.1921 11.1921 11.8144 11.8144 k = 0.4605 0.0684 0.6124 ( 700 PWs) bands (ev): -8.5933 -8.5933 -8.1815 -8.1815 -0.6295 -0.6295 -0.3102 -0.3102 3.8632 3.8632 4.6163 4.6163 7.0470 7.0470 7.1334 7.1334 11.1293 11.1294 11.8874 11.8874 k = 0.4539 0.0798 0.6124 ( 700 PWs) bands (ev): -8.6201 -8.6201 -8.1536 -8.1536 -0.6438 -0.6438 -0.2747 -0.2747 3.7797 3.7797 4.6489 4.6489 7.0725 7.0725 7.1545 7.1545 11.0664 11.0664 11.9638 11.9638 k = 0.4474 0.0912 0.6124 ( 700 PWs) bands (ev): -8.6448 -8.6448 -8.1278 -8.1278 -0.6574 -0.6574 -0.2378 -0.2378 3.6951 3.6951 4.6795 4.6795 7.0995 7.0995 7.1770 7.1770 11.0041 11.0041 12.0431 12.0431 k = 0.4408 0.1026 0.6124 ( 698 PWs) bands (ev): -8.6674 -8.6674 -8.1041 -8.1041 -0.6702 -0.6702 -0.2002 -0.2002 3.6111 3.6111 4.7079 4.7079 7.1275 7.1275 7.2004 7.2004 10.9434 10.9434 12.1252 12.1252 k = 0.4342 0.1140 0.6124 ( 698 PWs) bands (ev): -8.6879 -8.6879 -8.0826 -8.0826 -0.6819 -0.6819 -0.1627 -0.1627 3.5293 3.5293 4.7338 4.7338 7.1553 7.1553 7.2240 7.2240 10.8852 10.8852 12.2091 12.2091 k = 0.4276 0.1253 0.6124 ( 698 PWs) bands (ev): -8.7063 -8.7063 -8.0632 -8.0632 -0.6925 -0.6925 -0.1259 -0.1259 3.4511 3.4511 4.7571 4.7571 7.1825 7.1825 7.2472 7.2472 10.8301 10.8301 12.2946 12.2946 k = 0.4211 0.1367 0.6124 ( 702 PWs) bands (ev): -8.7225 -8.7225 -8.0461 -8.0461 -0.7021 -0.7021 -0.0908 -0.0908 3.3779 3.3779 4.7777 4.7777 7.2083 7.2083 7.2694 7.2694 10.7788 10.7788 12.3813 12.3813 k = 0.4145 0.1481 0.6124 ( 704 PWs) bands (ev): -8.7366 -8.7366 -8.0312 -8.0312 -0.7104 -0.7104 -0.0579 -0.0579 3.3112 3.3112 4.7955 4.7955 7.2323 7.2323 7.2900 7.2900 10.7329 10.7329 12.4686 12.4686 k = 0.4079 0.1595 0.6124 ( 701 PWs) bands (ev): -8.7485 -8.7485 -8.0186 -8.0186 -0.7175 -0.7175 -0.0282 -0.0282 3.2523 3.2523 4.8106 4.8106 7.2537 7.2537 7.3085 7.3085 10.6927 10.6927 12.5556 12.5556 k = 0.4013 0.1709 0.6124 ( 699 PWs) bands (ev): -8.7583 -8.7583 -8.0082 -8.0082 -0.7233 -0.7233 -0.0025 -0.0025 3.2022 3.2022 4.8229 4.8229 7.2721 7.2721 7.3244 7.3244 10.6588 10.6588 12.6409 12.6409 k = 0.3947 0.1823 0.6124 ( 697 PWs) bands (ev): -8.7659 -8.7659 -8.0001 -8.0001 -0.7279 -0.7279 0.0184 0.0184 3.1620 3.1620 4.8325 4.8325 7.2870 7.2870 7.3373 7.3373 10.6316 10.6316 12.7218 12.7218 k = 0.3882 0.1937 0.6124 ( 698 PWs) bands (ev): -8.7713 -8.7713 -7.9944 -7.9944 -0.7311 -0.7311 0.0339 0.0339 3.1326 3.1326 4.8393 4.8393 7.2979 7.2979 7.3467 7.3467 10.6117 10.6117 12.7927 12.7927 k = 0.3816 0.2051 0.6124 ( 698 PWs) bands (ev): -8.7746 -8.7746 -7.9909 -7.9909 -0.7331 -0.7331 0.0434 0.0434 3.1147 3.1147 4.8433 4.8433 7.3046 7.3046 7.3524 7.3524 10.5997 10.5997 12.8447 12.8447 k = 0.3750 0.2165 0.6124 ( 694 PWs) bands (ev): -8.7757 -8.7757 -7.9897 -7.9897 -0.7338 -0.7338 0.0467 0.0467 3.1087 3.1087 4.8447 4.8447 7.3070 7.3070 7.3545 7.3545 10.5958 10.5958 12.8646 12.8646 k = 0.3750 0.2165 0.6124 ( 694 PWs) bands (ev): -8.7757 -8.7757 -7.9897 -7.9897 -0.7338 -0.7338 0.0467 0.0467 3.1087 3.1087 4.8447 4.8447 7.3070 7.3070 7.3545 7.3545 10.5958 10.5958 12.8646 12.8646 k = 0.3683 0.2126 0.6014 ( 694 PWs) bands (ev): -8.8151 -8.8151 -7.9455 -7.9455 -0.7531 -0.7531 0.0732 0.0732 3.0903 3.0903 4.9557 4.9557 7.2414 7.2414 7.3004 7.3004 10.5516 10.5516 12.9366 12.9366 k = 0.3616 0.2088 0.5905 ( 694 PWs) bands (ev): -8.8561 -8.8561 -7.8990 -7.8990 -0.7690 -0.7690 0.1008 0.1008 3.0702 3.0702 5.0618 5.0618 7.1723 7.1723 7.2501 7.2501 10.5175 10.5175 13.0049 13.0049 k = 0.3549 0.2049 0.5796 ( 694 PWs) bands (ev): -8.8986 -8.8986 -7.8505 -7.8505 -0.7814 -0.7814 0.1294 0.1294 3.0484 3.0484 5.1618 5.1618 7.1008 7.1008 7.2029 7.2029 10.4943 10.4943 13.0500 13.0500 k = 0.3482 0.2010 0.5686 ( 694 PWs) bands (ev): -8.9424 -8.9424 -7.7998 -7.7998 -0.7901 -0.7901 0.1590 0.1590 3.0249 3.0249 5.2546 5.2546 7.0277 7.0277 7.1583 7.1583 10.4831 10.4831 12.9519 12.9519 k = 0.3415 0.1972 0.5577 ( 696 PWs) bands (ev): -8.9875 -8.9875 -7.7471 -7.7471 -0.7952 -0.7952 0.1896 0.1896 2.9996 2.9996 5.3393 5.3393 6.9531 6.9531 7.1162 7.1162 10.4844 10.4844 12.8497 12.8497 k = 0.3348 0.1933 0.5468 ( 700 PWs) bands (ev): -9.0338 -9.0338 -7.6923 -7.6923 -0.7964 -0.7964 0.2209 0.2209 2.9725 2.9725 5.4151 5.4151 6.8774 6.8774 7.0764 7.0764 10.4987 10.4987 12.7497 12.7497 k = 0.3281 0.1894 0.5358 ( 698 PWs) bands (ev): -9.0812 -9.0812 -7.6354 -7.6354 -0.7938 -0.7938 0.2532 0.2532 2.9438 2.9438 5.4812 5.4812 6.8015 6.8015 7.0387 7.0387 10.5271 10.5271 12.6546 12.6546 k = 0.3214 0.1856 0.5249 ( 694 PWs) bands (ev): -9.1295 -9.1295 -7.5766 -7.5766 -0.7874 -0.7874 0.2862 0.2862 2.9135 2.9135 5.5373 5.5373 6.7252 6.7252 7.0032 7.0032 10.5688 10.5688 12.5627 12.5627 k = 0.3147 0.1817 0.5140 ( 694 PWs) bands (ev): -9.1787 -9.1787 -7.5158 -7.5158 -0.7772 -0.7772 0.3200 0.3200 2.8814 2.8815 5.5829 5.5829 6.6486 6.6486 6.9695 6.9695 10.6238 10.6238 12.4746 12.4746 k = 0.3080 0.1778 0.5030 ( 694 PWs) bands (ev): -9.2287 -9.2287 -7.4531 -7.4531 -0.7633 -0.7633 0.3544 0.3544 2.8479 2.8479 5.6182 5.6182 6.5721 6.5721 6.9374 6.9374 10.6916 10.6916 12.3904 12.3904 k = 0.3013 0.1740 0.4921 ( 688 PWs) bands (ev): -9.2793 -9.2793 -7.3886 -7.3886 -0.7456 -0.7456 0.3893 0.3893 2.8129 2.8129 5.6433 5.6433 6.4957 6.4957 6.9069 6.9069 10.7717 10.7717 12.3105 12.3105 k = 0.2946 0.1701 0.4811 ( 690 PWs) bands (ev): -9.3304 -9.3304 -7.3222 -7.3222 -0.7243 -0.7243 0.4248 0.4248 2.7765 2.7765 5.6586 5.6586 6.4197 6.4197 6.8774 6.8774 10.8621 10.8621 12.2336 12.2336 k = 0.2879 0.1662 0.4702 ( 690 PWs) bands (ev): -9.3819 -9.3819 -7.2541 -7.2541 -0.6994 -0.6994 0.4607 0.4607 2.7388 2.7388 5.6648 5.6648 6.3441 6.3441 6.8489 6.8489 10.9618 10.9618 12.1615 12.1615 k = 0.2812 0.1624 0.4593 ( 690 PWs) bands (ev): -9.4338 -9.4338 -7.1842 -7.1842 -0.6709 -0.6709 0.4970 0.4970 2.7000 2.7000 5.6624 5.6624 6.2691 6.2691 6.8210 6.8210 11.0688 11.0688 12.0937 12.0937 k = 0.2746 0.1585 0.4483 ( 690 PWs) bands (ev): -9.4858 -9.4858 -7.1127 -7.1127 -0.6391 -0.6391 0.5337 0.5337 2.6602 2.6602 5.6523 5.6523 6.1948 6.1948 6.7933 6.7933 11.1812 11.1812 12.0302 12.0302 k = 0.2679 0.1546 0.4374 ( 690 PWs) bands (ev): -9.5380 -9.5380 -7.0396 -7.0396 -0.6038 -0.6038 0.5705 0.5705 2.6195 2.6195 5.6351 5.6351 6.1214 6.1214 6.7655 6.7655 11.2965 11.2965 11.9711 11.9711 k = 0.2612 0.1508 0.4265 ( 688 PWs) bands (ev): -9.5901 -9.5901 -6.9650 -6.9650 -0.5653 -0.5653 0.6075 0.6075 2.5781 2.5781 5.6118 5.6118 6.0490 6.0490 6.7371 6.7371 11.4126 11.4126 11.9165 11.9165 k = 0.2545 0.1469 0.4155 ( 688 PWs) bands (ev): -9.6422 -9.6422 -6.8889 -6.8889 -0.5237 -0.5237 0.6446 0.6446 2.5361 2.5361 5.5830 5.5830 5.9777 5.9777 6.7078 6.7078 11.5255 11.5255 11.8664 11.8664 k = 0.2478 0.1430 0.4046 ( 688 PWs) bands (ev): -9.6940 -9.6940 -6.8114 -6.8114 -0.4792 -0.4792 0.6817 0.6817 2.4936 2.4936 5.5496 5.5496 5.9076 5.9076 6.6772 6.6772 11.6327 11.6327 11.8210 11.8210 k = 0.2411 0.1392 0.3937 ( 688 PWs) bands (ev): -9.7455 -9.7455 -6.7326 -6.7326 -0.4317 -0.4317 0.7188 0.7188 2.4508 2.4508 5.5122 5.5122 5.8388 5.8388 6.6448 6.6448 11.7310 11.7310 11.7804 11.7804 k = 0.2344 0.1353 0.3827 ( 680 PWs) bands (ev): -9.7966 -9.7966 -6.6525 -6.6525 -0.3814 -0.3814 0.7558 0.7558 2.4080 2.4080 5.4715 5.4715 5.7713 5.7713 6.6105 6.6105 11.7449 11.7449 11.8175 11.8175 k = 0.2277 0.1315 0.3718 ( 686 PWs) bands (ev): -9.8473 -9.8473 -6.5714 -6.5714 -0.3286 -0.3286 0.7924 0.7924 2.3650 2.3650 5.4278 5.4278 5.7053 5.7053 6.5732 6.5732 11.7121 11.7121 11.8887 11.8887 k = 0.2210 0.1276 0.3609 ( 686 PWs) bands (ev): -9.8973 -9.8973 -6.4892 -6.4892 -0.2733 -0.2733 0.8288 0.8288 2.3221 2.3221 5.3821 5.3821 5.6409 5.6409 6.5332 6.5332 11.6858 11.6858 11.9429 11.9429 k = 0.2143 0.1237 0.3499 ( 688 PWs) bands (ev): -9.9467 -9.9467 -6.4061 -6.4061 -0.2157 -0.2157 0.8648 0.8648 2.2796 2.2796 5.3347 5.3347 5.5780 5.5780 6.4898 6.4898 11.6645 11.6645 11.9782 11.9782 k = 0.2076 0.1199 0.3390 ( 688 PWs) bands (ev): -9.9953 -9.9953 -6.3221 -6.3221 -0.1560 -0.1560 0.9005 0.9005 2.2374 2.2374 5.2862 5.2862 5.5168 5.5168 6.4428 6.4428 11.6485 11.6485 11.9942 11.9942 k = 0.2009 0.1160 0.3281 ( 688 PWs) bands (ev): -10.0431 -10.0431 -6.2375 -6.2375 -0.0943 -0.0943 0.9356 0.9356 2.1958 2.1958 5.2367 5.2367 5.4573 5.4573 6.3922 6.3922 11.6371 11.6371 11.9910 11.9910 k = 0.1942 0.1121 0.3171 ( 688 PWs) bands (ev): -10.0900 -10.0900 -6.1523 -6.1523 -0.0309 -0.0309 0.9700 0.9700 2.1549 2.1549 5.1868 5.1868 5.3995 5.3995 6.3376 6.3376 11.6307 11.6307 11.9697 11.9697 k = 0.1875 0.1083 0.3062 ( 694 PWs) bands (ev): -10.1359 -10.1359 -6.0667 -6.0667 0.0341 0.0341 1.0039 1.0039 2.1147 2.1147 5.1365 5.1365 5.3434 5.3434 6.2786 6.2786 11.6286 11.6286 11.9319 11.9319 k = 0.1808 0.1044 0.2953 ( 686 PWs) bands (ev): -10.1807 -10.1807 -5.9807 -5.9807 0.1006 0.1006 1.0371 1.0371 2.0756 2.0756 5.0866 5.0866 5.2892 5.2892 6.2160 6.2160 11.6339 11.6339 11.8794 11.8794 k = 0.1741 0.1005 0.2843 ( 686 PWs) bands (ev): -10.2244 -10.2244 -5.8947 -5.8947 0.1682 0.1682 1.0694 1.0694 2.0374 2.0374 5.0369 5.0370 5.2368 5.2368 6.1494 6.1494 11.6428 11.6428 11.8143 11.8143 k = 0.1674 0.0967 0.2734 ( 682 PWs) bands (ev): -10.2670 -10.2670 -5.8088 -5.8088 0.2366 0.2366 1.1010 1.1010 2.0005 2.0005 4.9879 4.9879 5.1863 5.1863 6.0791 6.0791 11.6575 11.6575 11.7384 11.7384 k = 0.1607 0.0928 0.2624 ( 682 PWs) bands (ev): -10.3083 -10.3083 -5.7230 -5.7230 0.3058 0.3058 1.1316 1.1316 1.9648 1.9648 4.9397 4.9397 5.1377 5.1377 6.0052 6.0052 11.6536 11.6536 11.6766 11.6766 k = 0.1540 0.0889 0.2515 ( 690 PWs) bands (ev): -10.3484 -10.3484 -5.6378 -5.6378 0.3752 0.3752 1.1612 1.1612 1.9304 1.9304 4.8923 4.8923 5.0909 5.0909 5.9281 5.9281 11.5615 11.5615 11.7003 11.7003 k = 0.1473 0.0851 0.2406 ( 686 PWs) bands (ev): -10.3870 -10.3870 -5.5531 -5.5531 0.4450 0.4450 1.1900 1.1900 1.8977 1.8977 4.8460 4.8460 5.0462 5.0462 5.8483 5.8483 11.4639 11.4639 11.7296 11.7296 k = 0.1406 0.0812 0.2296 ( 686 PWs) bands (ev): -10.4243 -10.4243 -5.4692 -5.4692 0.5144 0.5144 1.2177 1.2177 1.8665 1.8665 4.8009 4.8009 5.0036 5.0036 5.7662 5.7662 11.3618 11.3618 11.7637 11.7637 k = 0.1339 0.0773 0.2187 ( 686 PWs) bands (ev): -10.4602 -10.4602 -5.3865 -5.3865 0.5832 0.5832 1.2445 1.2445 1.8371 1.8371 4.7571 4.7571 4.9630 4.9630 5.6823 5.6823 11.2567 11.2567 11.8028 11.8028 k = 0.1272 0.0735 0.2078 ( 682 PWs) bands (ev): -10.4946 -10.4946 -5.3050 -5.3050 0.6511 0.6511 1.2703 1.2703 1.8095 1.8095 4.7145 4.7145 4.9245 4.9245 5.5973 5.5973 11.1497 11.1497 11.8469 11.8469 k = 0.1205 0.0696 0.1968 ( 682 PWs) bands (ev): -10.5274 -10.5274 -5.2252 -5.2252 0.7176 0.7176 1.2951 1.2951 1.7839 1.7839 4.6733 4.6733 4.8881 4.8881 5.5117 5.5117 11.0417 11.0417 11.8954 11.8954 k = 0.1138 0.0657 0.1859 ( 682 PWs) bands (ev): -10.5587 -10.5587 -5.1471 -5.1471 0.7823 0.7823 1.3190 1.3190 1.7604 1.7604 4.6334 4.6334 4.8538 4.8538 5.4261 5.4261 10.9338 10.9338 11.9485 11.9485 k = 0.1071 0.0619 0.1750 ( 682 PWs) bands (ev): -10.5883 -10.5883 -5.0712 -5.0712 0.8446 0.8446 1.3422 1.3422 1.7390 1.7390 4.5949 4.5949 4.8217 4.8217 5.3414 5.3414 10.8268 10.8268 12.0060 12.0060 k = 0.1004 0.0580 0.1640 ( 686 PWs) bands (ev): -10.6164 -10.6164 -4.9977 -4.9977 0.9040 0.9040 1.3647 1.3647 1.7200 1.7200 4.5577 4.5577 4.7917 4.7917 5.2581 5.2581 10.7215 10.7215 12.0675 12.0675 k = 0.0938 0.0541 0.1531 ( 690 PWs) bands (ev): -10.6427 -10.6427 -4.9269 -4.9269 0.9598 0.9598 1.3868 1.3868 1.7033 1.7033 4.5217 4.5217 4.7639 4.7639 5.1772 5.1772 10.6187 10.6187 12.1330 12.1330 k = 0.0871 0.0503 0.1422 ( 690 PWs) bands (ev): -10.6674 -10.6674 -4.8592 -4.8592 1.0113 1.0113 1.4088 1.4088 1.6890 1.6890 4.4870 4.4870 4.7383 4.7383 5.0993 5.0993 10.5193 10.5193 12.2020 12.2020 k = 0.0804 0.0464 0.1312 ( 688 PWs) bands (ev): -10.6904 -10.6904 -4.7947 -4.7947 1.0580 1.0580 1.4312 1.4312 1.6771 1.6771 4.4536 4.4536 4.7148 4.7148 5.0251 5.0251 10.4239 10.4239 12.2742 12.2742 k = 0.0737 0.0425 0.1203 ( 689 PWs) bands (ev): -10.7116 -10.7116 -4.7339 -4.7339 1.0990 1.0990 1.4541 1.4541 1.6675 1.6675 4.4212 4.4212 4.6935 4.6935 4.9554 4.9554 10.3331 10.3331 12.3490 12.3490 k = 0.0670 0.0387 0.1094 ( 689 PWs) bands (ev): -10.7310 -10.7310 -4.6771 -4.6771 1.1342 1.1342 1.4776 1.4776 1.6601 1.6601 4.3899 4.3899 4.6743 4.6743 4.8908 4.8908 10.2477 10.2477 12.4257 12.4258 k = 0.0603 0.0348 0.0984 ( 689 PWs) bands (ev): -10.7486 -10.7486 -4.6245 -4.6245 1.1633 1.1633 1.5019 1.5019 1.6546 1.6546 4.3599 4.3599 4.6572 4.6572 4.8319 4.8319 10.1683 10.1683 12.5037 12.5037 k = 0.0536 0.0309 0.0875 ( 693 PWs) bands (ev): -10.7644 -10.7644 -4.5765 -4.5765 1.1866 1.1866 1.5263 1.5263 1.6508 1.6508 4.3311 4.3311 4.6421 4.6421 4.7791 4.7791 10.0954 10.0954 12.5819 12.5819 k = 0.0469 0.0271 0.0765 ( 693 PWs) bands (ev): -10.7784 -10.7784 -4.5334 -4.5334 1.2049 1.2049 1.5505 1.5505 1.6484 1.6484 4.3039 4.3039 4.6289 4.6289 4.7328 4.7328 10.0297 10.0297 12.6590 12.6590 k = 0.0402 0.0232 0.0656 ( 693 PWs) bands (ev): -10.7906 -10.7906 -4.4954 -4.4954 1.2187 1.2187 1.5734 1.5734 1.6471 1.6471 4.2787 4.2787 4.6177 4.6177 4.6932 4.6932 9.9717 9.9717 12.7334 12.7334 k = 0.0335 0.0193 0.0547 ( 701 PWs) bands (ev): -10.8009 -10.8009 -4.4628 -4.4628 1.2289 1.2289 1.5943 1.5943 1.6465 1.6465 4.2558 4.2558 4.6083 4.6083 4.6601 4.6601 9.9217 9.9217 12.8026 12.8026 k = 0.0268 0.0155 0.0437 ( 705 PWs) bands (ev): -10.8094 -10.8094 -4.4358 -4.4358 1.2362 1.2362 1.6125 1.6125 1.6464 1.6464 4.2361 4.2361 4.6006 4.6006 4.6335 4.6335 9.8802 9.8802 12.8645 12.8645 k = 0.0201 0.0116 0.0328 ( 707 PWs) bands (ev): -10.8160 -10.8160 -4.4146 -4.4146 1.2413 1.2413 1.6273 1.6273 1.6466 1.6466 4.2199 4.2199 4.5947 4.5947 4.6131 4.6131 9.8476 9.8476 12.9177 12.9177 k = 0.0134 0.0077 0.0219 ( 711 PWs) bands (ev): -10.8207 -10.8207 -4.3993 -4.3993 1.2445 1.2445 1.6382 1.6382 1.6468 1.6468 4.2079 4.2079 4.5906 4.5906 4.5987 4.5987 9.8240 9.8240 12.9583 12.9583 k = 0.0067 0.0039 0.0109 ( 711 PWs) bands (ev): -10.8235 -10.8235 -4.3901 -4.3901 1.2464 1.2464 1.6449 1.6449 1.6470 1.6470 4.2006 4.2006 4.5881 4.5881 4.5902 4.5902 9.8099 9.8099 12.9840 12.9840 k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): -10.8244 -10.8244 -4.3870 -4.3870 1.2471 1.2471 1.6472 1.6472 1.6472 1.6472 4.1984 4.1984 4.5876 4.5876 4.5876 4.5876 9.8051 9.8051 12.9941 12.9941 k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): -10.8244 -10.8244 -4.3870 -4.3870 1.2471 1.2471 1.6472 1.6472 1.6472 1.6472 4.1984 4.1984 4.5876 4.5876 4.5876 4.5876 9.8051 9.8051 12.9941 12.9941 k = 0.0109 0.0063 0.0044 ( 707 PWs) bands (ev): -10.8235 -10.8235 -4.3901 -4.3901 1.2465 1.2465 1.6458 1.6458 1.6462 1.6462 4.2007 4.2007 4.5889 4.5889 4.5896 4.5896 9.8098 9.8098 12.9881 12.9881 k = 0.0217 0.0126 0.0089 ( 707 PWs) bands (ev): -10.8207 -10.8207 -4.3992 -4.3992 1.2447 1.2447 1.6416 1.6416 1.6435 1.6435 4.2080 4.2080 4.5934 4.5934 4.5959 4.5959 9.8238 9.8238 12.9724 12.9725 k = 0.0326 0.0188 0.0133 ( 712 PWs) bands (ev): -10.8161 -10.8161 -4.4143 -4.4143 1.2416 1.2416 1.6345 1.6345 1.6391 1.6391 4.2201 4.2201 4.6008 4.6008 4.6061 4.6061 9.8470 9.8470 12.9467 12.9468 k = 0.0435 0.0251 0.0177 ( 700 PWs) bands (ev): -10.8096 -10.8096 -4.4352 -4.4352 1.2373 1.2373 1.6249 1.6249 1.6331 1.6331 4.2372 4.2372 4.6115 4.6115 4.6207 4.6207 9.8792 9.8792 12.9144 12.9147 k = 0.0543 0.0314 0.0222 ( 700 PWs) bands (ev): -10.8012 -10.8012 -4.4619 -4.4619 1.2315 1.2315 1.6128 1.6128 1.6253 1.6253 4.2588 4.2588 4.6253 4.6253 4.6390 4.6390 9.9201 9.9201 12.8750 12.8750 k = 0.0652 0.0377 0.0266 ( 700 PWs) bands (ev): -10.7910 -10.7910 -4.4941 -4.4941 1.2241 1.2241 1.5982 1.5982 1.6161 1.6161 4.2850 4.2850 4.6425 4.6425 4.6609 4.6609 9.9693 9.9693 12.8303 12.8307 k = 0.0761 0.0439 0.0311 ( 700 PWs) bands (ev): -10.7790 -10.7790 -4.5317 -4.5317 1.2151 1.2151 1.5814 1.5814 1.6054 1.6054 4.3155 4.3155 4.6632 4.6632 4.6863 4.6863 10.0264 10.0264 12.7826 12.7832 k = 0.0870 0.0502 0.0355 ( 700 PWs) bands (ev): -10.7652 -10.7652 -4.5744 -4.5744 1.2043 1.2043 1.5626 1.5626 1.5933 1.5933 4.3502 4.3502 4.6876 4.6876 4.7148 4.7148 10.0909 10.0909 12.7330 12.7339 k = 0.0978 0.0565 0.0399 ( 697 PWs) bands (ev): -10.7496 -10.7496 -4.6219 -4.6219 1.1919 1.1919 1.5420 1.5420 1.5800 1.5800 4.3889 4.3889 4.7160 4.7160 4.7465 4.7465 10.1621 10.1621 12.6830 12.6838 k = 0.1087 0.0628 0.0444 ( 697 PWs) bands (ev): -10.7323 -10.7323 -4.6739 -4.6739 1.1777 1.1777 1.5197 1.5197 1.5654 1.5654 4.4309 4.4309 4.7485 4.7485 4.7805 4.7805 10.2394 10.2394 12.6335 12.6343 k = 0.1196 0.0690 0.0488 ( 697 PWs) bands (ev): -10.7132 -10.7132 -4.7302 -4.7302 1.1617 1.1617 1.4960 1.4960 1.5495 1.5495 4.4761 4.4761 4.7855 4.7855 4.8169 4.8169 10.3221 10.3221 12.5858 12.5864 k = 0.1304 0.0753 0.0532 ( 697 PWs) bands (ev): -10.6923 -10.6923 -4.7904 -4.7904 1.1441 1.1441 1.4710 1.4710 1.5324 1.5324 4.5237 4.5237 4.8274 4.8274 4.8553 4.8553 10.4094 10.4094 12.5395 12.5408 k = 0.1413 0.0816 0.0577 ( 691 PWs) bands (ev): -10.6698 -10.6698 -4.8542 -4.8542 1.1251 1.1251 1.4451 1.4451 1.5141 1.5141 4.5734 4.5734 4.8746 4.8746 4.8956 4.8956 10.5004 10.5004 12.4972 12.4983 k = 0.1522 0.0879 0.0621 ( 691 PWs) bands (ev): -10.6457 -10.6457 -4.9214 -4.9214 1.1047 1.1047 1.4183 1.4183 1.4947 1.4947 4.6241 4.6241 4.9273 4.9273 4.9371 4.9371 10.5942 10.5942 12.4577 12.4590 k = 0.1630 0.0941 0.0666 ( 685 PWs) bands (ev): -10.6199 -10.6199 -4.9915 -4.9915 1.0831 1.0831 1.3909 1.3909 1.4740 1.4740 4.6755 4.6755 4.9799 4.9799 4.9863 4.9863 10.6899 10.6899 12.4220 12.4233 k = 0.1739 0.1004 0.0710 ( 685 PWs) bands (ev): -10.5925 -10.5925 -5.0643 -5.0643 1.0605 1.0605 1.3629 1.3629 1.4523 1.4523 4.7265 4.7265 5.0234 5.0234 5.0513 5.0514 10.7864 10.7864 12.3907 12.3920 k = 0.1848 0.1067 0.0754 ( 691 PWs) bands (ev): -10.5636 -10.5636 -5.1395 -5.1395 1.0371 1.0371 1.3347 1.3347 1.4295 1.4295 4.7770 4.7770 5.0674 5.0674 5.1227 5.1227 10.8825 10.8825 12.3633 12.3659 k = 0.1957 0.1130 0.0799 ( 691 PWs) bands (ev): -10.5333 -10.5333 -5.2167 -5.2167 1.0131 1.0131 1.3063 1.3063 1.4058 1.4058 4.8265 4.8265 5.1117 5.1117 5.2004 5.2004 10.9773 10.9773 12.3410 12.3410 k = 0.2065 0.1192 0.0843 ( 691 PWs) bands (ev): -10.5015 -10.5015 -5.2957 -5.2957 0.9887 0.9887 1.2780 1.2780 1.3813 1.3813 4.8748 4.8748 5.1559 5.1559 5.2839 5.2839 11.0696 11.0696 12.3242 12.3242 k = 0.2174 0.1255 0.0887 ( 691 PWs) bands (ev): -10.4684 -10.4684 -5.3761 -5.3761 0.9640 0.9640 1.2498 1.2498 1.3561 1.3561 4.9218 4.9218 5.1999 5.1999 5.3730 5.3730 11.1582 11.1582 12.3128 12.3128 k = 0.2283 0.1318 0.0932 ( 691 PWs) bands (ev): -10.4340 -10.4340 -5.4577 -5.4577 0.9392 0.9392 1.2218 1.2218 1.3304 1.3304 4.9675 4.9675 5.2434 5.2434 5.4671 5.4671 11.2422 11.2422 12.3072 12.3127 k = 0.2391 0.1381 0.0976 ( 685 PWs) bands (ev): -10.3984 -10.3984 -5.5401 -5.5401 0.9145 0.9145 1.1943 1.1943 1.3043 1.3043 5.0120 5.0120 5.2863 5.2863 5.5658 5.5658 11.3208 11.3208 12.3072 12.3072 k = 0.2500 0.1443 0.1021 ( 691 PWs) bands (ev): -10.3617 -10.3617 -5.6232 -5.6232 0.8900 0.8900 1.1672 1.1672 1.2775 1.2775 5.0549 5.0549 5.3282 5.3282 5.6683 5.6683 11.3930 11.3930 12.3127 12.3128 k = 0.2609 0.1506 0.1065 ( 691 PWs) bands (ev): -10.3239 -10.3239 -5.7065 -5.7065 0.8658 0.8658 1.1407 1.1407 1.2511 1.2511 5.0963 5.0963 5.3689 5.3689 5.7745 5.7745 11.4587 11.4587 12.3246 12.3246 k = 0.2717 0.1569 0.1109 ( 691 PWs) bands (ev): -10.2853 -10.2853 -5.7897 -5.7897 0.8420 0.8420 1.1149 1.1149 1.2247 1.2247 5.1363 5.1363 5.4084 5.4084 5.8836 5.8836 11.5176 11.5176 12.3425 12.3426 k = 0.2826 0.1632 0.1154 ( 688 PWs) bands (ev): -10.2459 -10.2459 -5.8727 -5.8727 0.8188 0.8188 1.0899 1.0899 1.1985 1.1985 5.1746 5.1746 5.4464 5.4464 5.9958 5.9958 11.5697 11.5697 12.3667 12.3667 k = 0.2935 0.1694 0.1198 ( 688 PWs) bands (ev): -10.2058 -10.2058 -5.9551 -5.9551 0.7963 0.7963 1.0657 1.0657 1.1727 1.1727 5.2113 5.2113 5.4828 5.4828 6.1093 6.1093 11.6154 11.6154 12.3968 12.3968 k = 0.3043 0.1757 0.1242 ( 694 PWs) bands (ev): -10.1653 -10.1653 -6.0366 -6.0366 0.7744 0.7744 1.0423 1.0423 1.1473 1.1473 5.2462 5.2462 5.5176 5.5176 6.2243 6.2243 11.6551 11.6551 12.4320 12.4320 k = 0.3152 0.1820 0.1287 ( 688 PWs) bands (ev): -10.1244 -10.1244 -6.1169 -6.1169 0.7534 0.7534 1.0200 1.0200 1.1227 1.1227 5.2795 5.2795 5.5506 5.5506 6.3401 6.3401 11.6898 11.6898 12.4742 12.4742 k = 0.3261 0.1883 0.1331 ( 688 PWs) bands (ev): -10.0834 -10.0834 -6.1958 -6.1958 0.7333 0.7333 0.9987 0.9987 1.0989 1.0989 5.3108 5.3108 5.5818 5.5818 6.4562 6.4562 11.7201 11.7201 12.5221 12.5221 k = 0.3370 0.1945 0.1376 ( 685 PWs) bands (ev): -10.0425 -10.0425 -6.2728 -6.2728 0.7141 0.7141 0.9784 0.9784 1.0759 1.0759 5.3402 5.3402 5.6110 5.6110 6.5720 6.5720 11.7471 11.7471 12.5760 12.5760 k = 0.3478 0.2008 0.1420 ( 688 PWs) bands (ev): -10.0018 -10.0018 -6.3476 -6.3476 0.6960 0.6960 0.9593 0.9593 1.0539 1.0539 5.3677 5.3677 5.6382 5.6382 6.6867 6.6867 11.7717 11.7717 12.6345 12.6345 k = 0.3587 0.2071 0.1464 ( 688 PWs) bands (ev): -9.9618 -9.9618 -6.4199 -6.4199 0.6788 0.6788 0.9413 0.9413 1.0331 1.0331 5.3932 5.3932 5.6635 5.6635 6.7996 6.7996 11.7948 11.7948 12.6985 12.6985 k = 0.3696 0.2134 0.1509 ( 688 PWs) bands (ev): -9.9225 -9.9225 -6.4894 -6.4894 0.6628 0.6628 0.9245 0.9245 1.0134 1.0134 5.4168 5.4168 5.6868 5.6868 6.9100 6.9100 11.8175 11.8175 12.7672 12.7672 k = 0.3804 0.2196 0.1553 ( 682 PWs) bands (ev): -9.8844 -9.8844 -6.5555 -6.5555 0.6480 0.6480 0.9089 0.9089 0.9951 0.9951 5.4384 5.4384 5.7082 5.7082 7.0174 7.0174 11.8408 11.8408 12.8416 12.8416 k = 0.3913 0.2259 0.1597 ( 682 PWs) bands (ev): -9.8478 -9.8478 -6.6180 -6.6180 0.6343 0.6343 0.8946 0.8946 0.9781 0.9781 5.4581 5.4581 5.7275 5.7275 7.1201 7.1201 11.8655 11.8655 12.9176 12.9176 k = 0.4022 0.2322 0.1642 ( 685 PWs) bands (ev): -9.8129 -9.8129 -6.6765 -6.6765 0.6218 0.6218 0.8816 0.8816 0.9624 0.9624 5.4758 5.4758 5.7449 5.7449 7.2176 7.2176 11.8921 11.8921 12.9953 12.9954 k = 0.4130 0.2385 0.1686 ( 685 PWs) bands (ev): -9.7803 -9.7803 -6.7304 -6.7304 0.6106 0.6106 0.8699 0.8699 0.9483 0.9483 5.4916 5.4916 5.7603 5.7603 7.3090 7.3090 11.9224 11.9224 13.0709 13.0709 k = 0.4239 0.2447 0.1731 ( 682 PWs) bands (ev): -9.7503 -9.7503 -6.7793 -6.7793 0.6007 0.6007 0.8596 0.8596 0.9358 0.9358 5.5055 5.5055 5.7740 5.7740 7.3930 7.3930 11.9569 11.9569 13.1063 13.1063 k = 0.4348 0.2510 0.1775 ( 700 PWs) bands (ev): -9.7232 -9.7232 -6.8229 -6.8229 0.5918 0.5918 0.8503 0.8503 0.9247 0.9247 5.5170 5.5170 5.7852 5.7852 7.4685 7.4685 11.9961 11.9961 13.0127 13.0127 k = 0.4457 0.2573 0.1819 ( 700 PWs) bands (ev): -9.6995 -9.6995 -6.8606 -6.8606 0.5844 0.5844 0.8427 0.8427 0.9154 0.9154 5.5271 5.5271 5.7950 5.7950 7.5347 7.5347 12.0408 12.0408 12.8956 12.8956 k = 0.4565 0.2636 0.1864 ( 700 PWs) bands (ev): -9.6795 -9.6795 -6.8921 -6.8921 0.5783 0.5783 0.8364 0.8364 0.9077 0.9077 5.5353 5.5353 5.8030 5.8030 7.5906 7.5906 12.0917 12.0917 12.7805 12.7805 k = 0.4674 0.2698 0.1908 ( 700 PWs) bands (ev): -9.6635 -9.6635 -6.9170 -6.9170 0.5736 0.5736 0.8315 0.8315 0.9017 0.9017 5.5416 5.5416 5.8092 5.8092 7.6351 7.6351 12.1490 12.1490 12.6709 12.6709 k = 0.4783 0.2761 0.1952 ( 700 PWs) bands (ev): -9.6519 -9.6519 -6.9350 -6.9350 0.5702 0.5702 0.8280 0.8280 0.8974 0.8974 5.5462 5.5462 5.8136 5.8136 7.6675 7.6675 12.2127 12.2127 12.5689 12.5689 k = 0.4891 0.2824 0.1997 ( 700 PWs) bands (ev): -9.6449 -9.6449 -6.9460 -6.9460 0.5682 0.5682 0.8259 0.8259 0.8948 0.8948 5.5489 5.5489 5.8162 5.8162 7.6872 7.6872 12.2801 12.2801 12.4781 12.4781 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): -9.6425 -9.6425 -6.9496 -6.9496 0.5675 0.5675 0.8252 0.8252 0.8939 0.8939 5.5498 5.5498 5.8171 5.8171 7.6938 7.6938 12.3253 12.3253 12.4249 12.4249 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): -9.6425 -9.6425 -6.9496 -6.9496 0.5675 0.5675 0.8252 0.8252 0.8939 0.8939 5.5498 5.5498 5.8171 5.8171 7.6938 7.6938 12.3253 12.3253 12.4249 12.4249 k = 0.5039 0.2774 0.2105 ( 700 PWs) bands (ev): -9.6415 -9.6415 -6.9509 -6.9509 0.5518 0.5518 0.7849 0.7849 0.9505 0.9505 5.5506 5.5506 5.8177 5.8177 7.6919 7.6919 12.3275 12.3275 12.4181 12.4181 k = 0.5078 0.2661 0.2169 ( 700 PWs) bands (ev): -9.6384 -9.6384 -6.9548 -6.9548 0.5062 0.5062 0.7424 0.7424 1.0401 1.0401 5.5530 5.5530 5.8197 5.8197 7.6864 7.6864 12.3334 12.3334 12.3981 12.3982 k = 0.5117 0.2548 0.2233 ( 703 PWs) bands (ev): -9.6332 -9.6332 -6.9612 -6.9612 0.4391 0.4391 0.7147 0.7147 1.1374 1.1374 5.5561 5.5561 5.8237 5.8237 7.6772 7.6772 12.3354 12.3354 12.3727 12.3727 k = 0.5156 0.2436 0.2296 ( 703 PWs) bands (ev): -9.6260 -9.6260 -6.9702 -6.9702 0.3615 0.3615 0.6948 0.6948 1.2387 1.2387 5.5594 5.5594 5.8309 5.8309 7.6644 7.6644 12.3013 12.3013 12.3745 12.3745 k = 0.5195 0.2323 0.2360 ( 695 PWs) bands (ev): -9.6167 -9.6167 -6.9818 -6.9818 0.2801 0.2801 0.6774 0.6774 1.3423 1.3423 5.5616 5.5616 5.8425 5.8425 7.6482 7.6482 12.2416 12.2416 12.3939 12.3939 k = 0.5234 0.2210 0.2424 ( 695 PWs) bands (ev): -9.6054 -9.6054 -6.9959 -6.9959 0.1982 0.1982 0.6600 0.6600 1.4470 1.4470 5.5614 5.5614 5.8592 5.8592 7.6285 7.6285 12.1686 12.1686 12.4190 12.4190 k = 0.5273 0.2097 0.2488 ( 691 PWs) bands (ev): -9.5920 -9.5920 -7.0126 -7.0126 0.1176 0.1176 0.6419 0.6419 1.5523 1.5523 5.5584 5.5584 5.8823 5.8823 7.6057 7.6057 12.0860 12.0860 12.4484 12.4484 k = 0.5312 0.1985 0.2552 ( 691 PWs) bands (ev): -9.5766 -9.5766 -7.0318 -7.0318 0.0391 0.0391 0.6225 0.6225 1.6576 1.6576 5.5521 5.5521 5.9117 5.9117 7.5798 7.5798 11.9960 11.9960 12.4809 12.4809 k = 0.5352 0.1872 0.2615 ( 691 PWs) bands (ev): -9.5593 -9.5593 -7.0535 -7.0535 -0.0367 -0.0367 0.6017 0.6017 1.7621 1.7621 5.5430 5.5430 5.9475 5.9475 7.5512 7.5512 11.9008 11.9008 12.5162 12.5162 k = 0.5391 0.1759 0.2679 ( 693 PWs) bands (ev): -9.5399 -9.5399 -7.0777 -7.0777 -0.1095 -0.1095 0.5796 0.5796 1.8656 1.8656 5.5313 5.5313 5.9891 5.9891 7.5202 7.5202 11.8021 11.8021 12.5535 12.5535 k = 0.5430 0.1646 0.2743 ( 697 PWs) bands (ev): -9.5185 -9.5185 -7.1043 -7.1043 -0.1789 -0.1789 0.5561 0.5561 1.9673 1.9673 5.5178 5.5178 6.0359 6.0359 7.4871 7.4871 11.7014 11.7014 12.5922 12.5922 k = 0.5469 0.1534 0.2807 ( 691 PWs) bands (ev): -9.4953 -9.4953 -7.1334 -7.1334 -0.2447 -0.2447 0.5317 0.5317 2.0669 2.0669 5.5033 5.5033 6.0876 6.0876 7.4526 7.4526 11.6007 11.6007 12.6320 12.6320 k = 0.5508 0.1421 0.2870 ( 690 PWs) bands (ev): -9.4700 -9.4700 -7.1647 -7.1647 -0.3067 -0.3067 0.5062 0.5062 2.1637 2.1637 5.4878 5.4878 6.1434 6.1434 7.4170 7.4170 11.5008 11.5008 12.6721 12.6721 k = 0.5547 0.1308 0.2934 ( 692 PWs) bands (ev): -9.4430 -9.4430 -7.1984 -7.1984 -0.3649 -0.3649 0.4799 0.4799 2.2573 2.2573 5.4718 5.4718 6.2026 6.2026 7.3807 7.3807 11.4026 11.4026 12.7116 12.7116 k = 0.5586 0.1195 0.2998 ( 694 PWs) bands (ev): -9.4140 -9.4140 -7.2343 -7.2343 -0.4192 -0.4192 0.4530 0.4530 2.3471 2.3471 5.4555 5.4555 6.2648 6.2648 7.3449 7.3449 11.3069 11.3070 12.7507 12.7507 k = 0.5625 0.1083 0.3062 ( 695 PWs) bands (ev): -9.3833 -9.3833 -7.2724 -7.2724 -0.4694 -0.4694 0.4256 0.4256 2.4326 2.4326 5.4389 5.4389 6.3295 6.3295 7.3099 7.3099 11.2146 11.2146 12.7885 12.7885 k = 0.5664 0.0970 0.3126 ( 692 PWs) bands (ev): -9.3508 -9.3508 -7.3125 -7.3125 -0.5156 -0.5156 0.3980 0.3980 2.5136 2.5136 5.4223 5.4223 6.3962 6.3962 7.2769 7.2769 11.1264 11.1264 12.8248 12.8248 k = 0.5703 0.0857 0.3189 ( 692 PWs) bands (ev): -9.3167 -9.3167 -7.3545 -7.3545 -0.5576 -0.5576 0.3703 0.3703 2.5894 2.5894 5.4049 5.4049 6.4643 6.4643 7.2464 7.2464 11.0427 11.0427 12.8585 12.8585 k = 0.5742 0.0744 0.3253 ( 692 PWs) bands (ev): -9.2809 -9.2809 -7.3983 -7.3983 -0.5956 -0.5956 0.3426 0.3426 2.6599 2.6599 5.3865 5.3865 6.5334 6.5334 7.2194 7.2194 10.9640 10.9640 12.8894 12.8894 k = 0.5781 0.0631 0.3317 ( 696 PWs) bands (ev): -9.2436 -9.2436 -7.4438 -7.4438 -0.6294 -0.6294 0.3151 0.3151 2.7247 2.7247 5.3666 5.3666 6.6031 6.6031 7.1966 7.1966 10.8903 10.8903 12.9171 12.9171 k = 0.5820 0.0519 0.3381 ( 698 PWs) bands (ev): -9.2049 -9.2049 -7.4907 -7.4907 -0.6592 -0.6592 0.2880 0.2880 2.7838 2.7838 5.3445 5.3445 6.6727 6.6727 7.1790 7.1790 10.8229 10.8229 12.9411 12.9411 k = 0.5859 0.0406 0.3445 ( 698 PWs) bands (ev): -9.1649 -9.1649 -7.5389 -7.5389 -0.6849 -0.6849 0.2613 0.2613 2.8372 2.8372 5.3196 5.3196 6.7419 6.7419 7.1674 7.1674 10.7621 10.7621 12.9613 12.9613 k = 0.5898 0.0293 0.3508 ( 697 PWs) bands (ev): -9.1238 -9.1238 -7.5881 -7.5881 -0.7065 -0.7065 0.2353 0.2353 2.8849 2.8849 5.2913 5.2913 6.8103 6.8103 7.1620 7.1620 10.7082 10.7082 12.9776 12.9776 k = 0.5938 0.0180 0.3572 ( 697 PWs) bands (ev): -9.0819 -9.0819 -7.6380 -7.6380 -0.7242 -0.7242 0.2100 0.2100 2.9271 2.9271 5.2589 5.2589 6.8773 6.8773 7.1633 7.1633 10.6613 10.6613 12.9898 12.9898 k = 0.5977 0.0068 0.3636 ( 697 PWs) bands (ev): -9.0393 -9.0393 -7.6882 -7.6882 -0.7381 -0.7381 0.1856 0.1856 2.9641 2.9641 5.2222 5.2222 6.9424 6.9424 7.1710 7.1710 10.6224 10.6224 12.9973 12.9973 k = 0.6016-0.0045 0.3700 ( 697 PWs) bands (ev): -8.9964 -8.9964 -7.7383 -7.7383 -0.7481 -0.7481 0.1622 0.1622 2.9962 2.9962 5.1809 5.1809 7.0052 7.0052 7.1850 7.1850 10.5916 10.5916 12.9990 12.9990 k = 0.6055-0.0158 0.3764 ( 699 PWs) bands (ev): -8.9538 -8.9538 -7.7878 -7.7878 -0.7544 -0.7544 0.1398 0.1398 3.0237 3.0237 5.1349 5.1349 7.0651 7.0651 7.2046 7.2046 10.5693 10.5693 12.9940 12.9940 k = 0.6094-0.0271 0.3827 ( 697 PWs) bands (ev): -8.9120 -8.9120 -7.8358 -7.8358 -0.7571 -0.7571 0.1186 0.1186 3.0472 3.0472 5.0845 5.0845 7.1218 7.1218 7.2291 7.2291 10.5560 10.5560 12.9821 12.9821 k = 0.6133-0.0383 0.3891 ( 696 PWs) bands (ev): -8.8720 -8.8720 -7.8814 -7.8814 -0.7563 -0.7563 0.0986 0.0986 3.0670 3.0670 5.0298 5.0298 7.1747 7.1747 7.2575 7.2575 10.5519 10.5519 12.9631 12.9631 k = 0.6172-0.0496 0.3955 ( 698 PWs) bands (ev): -8.8348 -8.8348 -7.9234 -7.9234 -0.7520 -0.7520 0.0799 0.0799 3.0835 3.0835 4.9713 4.9713 7.2234 7.2234 7.2886 7.2886 10.5570 10.5570 12.9370 12.9370 k = 0.6211-0.0609 0.4019 ( 694 PWs) bands (ev): -8.8021 -8.8021 -7.9602 -7.9602 -0.7445 -0.7445 0.0626 0.0626 3.0974 3.0974 4.9094 4.9094 7.2676 7.2676 7.3214 7.3214 10.5718 10.5718 12.9043 12.9043 k = 0.6250-0.0722 0.4082 ( 694 PWs) bands (ev): -8.7757 -8.7757 -7.9897 -7.9897 -0.7338 -0.7338 0.0467 0.0467 3.1087 3.1087 4.8447 4.8447 7.3070 7.3070 7.3545 7.3545 10.5958 10.5958 12.8646 12.8646 k = 0.6250-0.0722 0.4082 ( 694 PWs) bands (ev): -8.7757 -8.7757 -7.9897 -7.9897 -0.7338 -0.7338 0.0467 0.0467 3.1087 3.1087 4.8447 4.8447 7.3070 7.3070 7.3545 7.3545 10.5958 10.5958 12.8646 12.8646 k = 0.6184-0.0684 0.4190 ( 698 PWs) bands (ev): -8.7746 -8.7746 -7.9909 -7.9909 -0.7331 -0.7331 0.0434 0.0434 3.1147 3.1147 4.8433 4.8433 7.3046 7.3046 7.3524 7.3524 10.5997 10.5997 12.8447 12.8447 k = 0.6118-0.0646 0.4297 ( 698 PWs) bands (ev): -8.7713 -8.7713 -7.9944 -7.9944 -0.7311 -0.7311 0.0339 0.0339 3.1326 3.1326 4.8393 4.8393 7.2979 7.2979 7.3467 7.3467 10.6117 10.6117 12.7927 12.7927 k = 0.6053-0.0608 0.4405 ( 697 PWs) bands (ev): -8.7659 -8.7659 -8.0001 -8.0001 -0.7279 -0.7279 0.0184 0.0184 3.1620 3.1620 4.8325 4.8325 7.2870 7.2870 7.3373 7.3373 10.6316 10.6316 12.7218 12.7218 k = 0.5987-0.0570 0.4512 ( 699 PWs) bands (ev): -8.7583 -8.7583 -8.0082 -8.0082 -0.7233 -0.7233 -0.0025 -0.0025 3.2022 3.2022 4.8229 4.8229 7.2721 7.2721 7.3244 7.3244 10.6588 10.6588 12.6409 12.6409 k = 0.5921-0.0532 0.4620 ( 701 PWs) bands (ev): -8.7485 -8.7485 -8.0186 -8.0186 -0.7175 -0.7175 -0.0282 -0.0282 3.2523 3.2523 4.8106 4.8106 7.2537 7.2537 7.3085 7.3085 10.6927 10.6927 12.5556 12.5556 k = 0.5855-0.0494 0.4727 ( 704 PWs) bands (ev): -8.7366 -8.7366 -8.0312 -8.0312 -0.7104 -0.7104 -0.0579 -0.0579 3.3112 3.3112 4.7955 4.7955 7.2323 7.2323 7.2900 7.2900 10.7329 10.7329 12.4686 12.4686 k = 0.5789-0.0456 0.4835 ( 702 PWs) bands (ev): -8.7225 -8.7225 -8.0461 -8.0461 -0.7021 -0.7021 -0.0908 -0.0908 3.3779 3.3779 4.7777 4.7777 7.2083 7.2083 7.2694 7.2694 10.7788 10.7788 12.3813 12.3813 k = 0.5724-0.0418 0.4942 ( 698 PWs) bands (ev): -8.7063 -8.7063 -8.0632 -8.0632 -0.6925 -0.6925 -0.1259 -0.1259 3.4511 3.4511 4.7571 4.7571 7.1825 7.1825 7.2472 7.2472 10.8301 10.8301 12.2946 12.2946 k = 0.5658-0.0380 0.5049 ( 698 PWs) bands (ev): -8.6879 -8.6879 -8.0826 -8.0826 -0.6819 -0.6819 -0.1627 -0.1627 3.5293 3.5293 4.7338 4.7338 7.1553 7.1553 7.2240 7.2240 10.8852 10.8852 12.2091 12.2091 k = 0.5592-0.0342 0.5157 ( 698 PWs) bands (ev): -8.6674 -8.6674 -8.1041 -8.1041 -0.6702 -0.6702 -0.2002 -0.2002 3.6111 3.6111 4.7079 4.7079 7.1275 7.1275 7.2004 7.2004 10.9434 10.9434 12.1252 12.1252 k = 0.5526-0.0304 0.5264 ( 700 PWs) bands (ev): -8.6448 -8.6448 -8.1278 -8.1278 -0.6574 -0.6574 -0.2378 -0.2378 3.6951 3.6951 4.6795 4.6795 7.0995 7.0995 7.1770 7.1770 11.0041 11.0041 12.0431 12.0431 k = 0.5461-0.0266 0.5372 ( 700 PWs) bands (ev): -8.6201 -8.6201 -8.1536 -8.1536 -0.6438 -0.6438 -0.2747 -0.2747 3.7797 3.7797 4.6489 4.6489 7.0725 7.0725 7.1545 7.1545 11.0664 11.0664 11.9638 11.9638 k = 0.5395-0.0228 0.5479 ( 700 PWs) bands (ev): -8.5933 -8.5933 -8.1815 -8.1815 -0.6295 -0.6295 -0.3102 -0.3102 3.8632 3.8632 4.6163 4.6163 7.0470 7.0470 7.1334 7.1334 11.1294 11.1294 11.8874 11.8874 k = 0.5329-0.0190 0.5587 ( 700 PWs) bands (ev): -8.5644 -8.5644 -8.2114 -8.2114 -0.6147 -0.6147 -0.3438 -0.3438 3.9436 3.9436 4.5825 4.5825 7.0239 7.0239 7.1142 7.1142 11.1921 11.1921 11.8144 11.8144 k = 0.5263-0.0152 0.5694 ( 696 PWs) bands (ev): -8.5335 -8.5335 -8.2433 -8.2433 -0.5997 -0.5997 -0.3746 -0.3746 4.0186 4.0186 4.5483 4.5483 7.0041 7.0041 7.0973 7.0973 11.2535 11.2535 11.7456 11.7456 k = 0.5197-0.0114 0.5801 ( 696 PWs) bands (ev): -8.5005 -8.5005 -8.2771 -8.2771 -0.5853 -0.5853 -0.4017 -0.4017 4.0852 4.0852 4.5154 4.5154 6.9881 6.9881 7.0830 7.0830 11.3120 11.3120 11.6818 11.6818 k = 0.5132-0.0076 0.5909 ( 700 PWs) bands (ev): -8.4656 -8.4656 -8.3127 -8.3127 -0.5725 -0.5725 -0.4237 -0.4237 4.1393 4.1393 4.4866 4.4866 6.9766 6.9766 7.0719 7.0719 11.3651 11.3651 11.6249 11.6250 k = 0.5066-0.0038 0.6016 ( 700 PWs) bands (ev): -8.4287 -8.4287 -8.3499 -8.3499 -0.5635 -0.5634 -0.4385 -0.4385 4.1753 4.1754 4.4664 4.4664 6.9700 6.9700 7.0646 7.0646 11.4073 11.4073 11.5809 11.5809 k = 0.5000-0.0000 0.6124 ( 700 PWs) bands (ev): -8.3947 -8.3947 -8.3842 -8.3841 -0.5602 -0.5602 -0.4437 -0.4437 4.1878 4.1878 4.4594 4.4594 6.9679 6.9680 7.0619 7.0619 11.4248 11.4248 11.5628 11.5628 k = 0.5000-0.0000 0.6124 ( 700 PWs) bands (ev): -8.3947 -8.3947 -8.3842 -8.3841 -0.5602 -0.5602 -0.4437 -0.4437 4.1878 4.1878 4.4594 4.4594 6.9679 6.9680 7.0619 7.0619 11.4248 11.4248 11.5628 11.5628 k = 0.5000 0.0078 0.6013 ( 700 PWs) bands (ev): -8.4475 -8.4475 -8.3310 -8.3310 -0.5673 -0.5673 -0.4343 -0.4343 4.1681 4.1681 4.4775 4.4776 6.9663 6.9663 7.0631 7.0632 11.3933 11.3933 11.5937 11.5938 k = 0.5000 0.0156 0.5903 ( 700 PWs) bands (ev): -8.5046 -8.5046 -8.2726 -8.2726 -0.5841 -0.5841 -0.4108 -0.4108 4.1194 4.1194 4.5215 4.5215 6.9618 6.9618 7.0662 7.0662 11.3326 11.3326 11.6528 11.6528 k = 0.5000 0.0234 0.5793 ( 696 PWs) bands (ev): -8.5613 -8.5613 -8.2139 -8.2139 -0.6039 -0.6039 -0.3798 -0.3798 4.0563 4.0563 4.5769 4.5769 6.9559 6.9559 7.0699 7.0699 11.2662 11.2662 11.7172 11.7172 k = 0.5000 0.0312 0.5682 ( 696 PWs) bands (ev): -8.6172 -8.6172 -8.1551 -8.1551 -0.6236 -0.6236 -0.3445 -0.3445 3.9858 3.9858 4.6362 4.6362 6.9494 6.9494 7.0726 7.0726 11.2000 11.2000 11.7811 11.7811 k = 0.5000 0.0390 0.5572 ( 696 PWs) bands (ev): -8.6724 -8.6724 -8.0965 -8.0965 -0.6416 -0.6416 -0.3064 -0.3064 3.9111 3.9111 4.6965 4.6965 6.9435 6.9435 7.0733 7.0733 11.1365 11.1365 11.8433 11.8433 k = 0.5000 0.0468 0.5462 ( 698 PWs) bands (ev): -8.7266 -8.7266 -8.0380 -8.0380 -0.6573 -0.6573 -0.2663 -0.2663 3.8336 3.8336 4.7561 4.7561 6.9387 6.9387 7.0709 7.0709 11.0774 11.0774 11.9027 11.9027 k = 0.5000 0.0546 0.5351 ( 698 PWs) bands (ev): -8.7799 -8.7799 -7.9798 -7.9798 -0.6702 -0.6702 -0.2246 -0.2246 3.7540 3.7540 4.8143 4.8143 6.9354 6.9354 7.0650 7.0650 11.0246 11.0246 11.9591 11.9591 k = 0.5000 0.0624 0.5241 ( 698 PWs) bands (ev): -8.8321 -8.8321 -7.9220 -7.9220 -0.6800 -0.6800 -0.1817 -0.1817 3.6726 3.6727 4.8706 4.8706 6.9332 6.9332 7.0557 7.0557 10.9790 10.9790 12.0122 12.0122 k = 0.5000 0.0702 0.5131 ( 694 PWs) bands (ev): -8.8831 -8.8831 -7.8649 -7.8649 -0.6864 -0.6864 -0.1378 -0.1378 3.5898 3.5898 4.9247 4.9247 6.9306 6.9306 7.0442 7.0443 10.9423 10.9423 12.0624 12.0624 k = 0.5000 0.0780 0.5020 ( 694 PWs) bands (ev): -8.9330 -8.9330 -7.8085 -7.8085 -0.6893 -0.6893 -0.0933 -0.0933 3.5056 3.5056 4.9764 4.9764 6.9242 6.9242 7.0336 7.0336 10.9148 10.9148 12.1094 12.1094 k = 0.5000 0.0858 0.4910 ( 692 PWs) bands (ev): -8.9815 -8.9815 -7.7529 -7.7529 -0.6885 -0.6885 -0.0484 -0.0484 3.4200 3.4200 5.0255 5.0255 6.9091 6.9091 7.0290 7.0291 10.8975 10.8975 12.1534 12.1534 k = 0.5000 0.0936 0.4800 ( 694 PWs) bands (ev): -9.0287 -9.0287 -7.6983 -7.6983 -0.6839 -0.6839 -0.0033 -0.0033 3.3332 3.3332 5.0721 5.0721 6.8819 6.8820 7.0337 7.0337 10.8908 10.8908 12.1944 12.1944 k = 0.5000 0.1014 0.4689 ( 694 PWs) bands (ev): -9.0745 -9.0745 -7.6448 -7.6448 -0.6752 -0.6752 0.0419 0.0419 3.2450 3.2450 5.1161 5.1161 6.8437 6.8437 7.0468 7.0468 10.8949 10.8949 12.2325 12.2325 k = 0.5000 0.1092 0.4579 ( 694 PWs) bands (ev): -9.1188 -9.1188 -7.5925 -7.5925 -0.6625 -0.6625 0.0868 0.0868 3.1556 3.1556 5.1576 5.1576 6.7967 6.7967 7.0665 7.0665 10.9099 10.9099 12.2680 12.2680 k = 0.5000 0.1170 0.4469 ( 694 PWs) bands (ev): -9.1615 -9.1615 -7.5417 -7.5417 -0.6457 -0.6457 0.1313 0.1313 3.0648 3.0648 5.1968 5.1968 6.7430 6.7430 7.0912 7.0912 10.9356 10.9356 12.3009 12.3009 k = 0.5000 0.1248 0.4358 ( 692 PWs) bands (ev): -9.2027 -9.2027 -7.4923 -7.4923 -0.6245 -0.6245 0.1752 0.1752 2.9727 2.9727 5.2338 5.2338 6.6839 6.6839 7.1198 7.1198 10.9717 10.9717 12.3313 12.3313 k = 0.5000 0.1326 0.4248 ( 692 PWs) bands (ev): -9.2423 -9.2423 -7.4446 -7.4446 -0.5990 -0.5990 0.2183 0.2183 2.8792 2.8792 5.2686 5.2686 6.6209 6.6209 7.1516 7.1516 11.0173 11.0173 12.3592 12.3592 k = 0.5000 0.1404 0.4138 ( 692 PWs) bands (ev): -9.2802 -9.2802 -7.3986 -7.3986 -0.5692 -0.5692 0.2605 0.2605 2.7843 2.7843 5.3016 5.3016 6.5549 6.5549 7.1859 7.1859 11.0719 11.0719 12.3847 12.3847 k = 0.5000 0.1482 0.4027 ( 692 PWs) bands (ev): -9.3164 -9.3164 -7.3544 -7.3544 -0.5349 -0.5349 0.3015 0.3015 2.6879 2.6879 5.3328 5.3328 6.4870 6.4870 7.2223 7.2223 11.1353 11.1353 12.4076 12.4076 k = 0.5000 0.1560 0.3917 ( 692 PWs) bands (ev): -9.3508 -9.3508 -7.3121 -7.3121 -0.4962 -0.4962 0.3412 0.3412 2.5902 2.5902 5.3624 5.3624 6.4185 6.4185 7.2599 7.2599 11.2057 11.2057 12.4278 12.4278 k = 0.5000 0.1638 0.3807 ( 692 PWs) bands (ev): -9.3835 -9.3835 -7.2719 -7.2719 -0.4531 -0.4531 0.3795 0.3795 2.4911 2.4911 5.3905 5.3905 6.3503 6.3503 7.2985 7.2985 11.2828 11.2828 12.4450 12.4450 k = 0.5000 0.1716 0.3696 ( 692 PWs) bands (ev): -9.4143 -9.4143 -7.2338 -7.2338 -0.4056 -0.4056 0.4161 0.4161 2.3906 2.3906 5.4171 5.4171 6.2832 6.2832 7.3373 7.3373 11.3655 11.3655 12.4590 12.4590 k = 0.5000 0.1794 0.3586 ( 694 PWs) bands (ev): -9.4433 -9.4433 -7.1979 -7.1979 -0.3539 -0.3539 0.4510 0.4510 2.2889 2.2889 5.4421 5.4421 6.2181 6.2181 7.3760 7.3760 11.4529 11.4529 12.4694 12.4694 k = 0.5000 0.1872 0.3476 ( 690 PWs) bands (ev): -9.4704 -9.4704 -7.1642 -7.1642 -0.2978 -0.2978 0.4842 0.4842 2.1860 2.1860 5.4658 5.4658 6.1559 6.1559 7.4141 7.4141 11.5443 11.5443 12.4760 12.4760 k = 0.5000 0.1951 0.3365 ( 690 PWs) bands (ev): -9.4956 -9.4956 -7.1329 -7.1329 -0.2376 -0.2376 0.5153 0.5153 2.0821 2.0821 5.4875 5.4875 6.0972 6.0972 7.4511 7.4511 11.6381 11.6381 12.4781 12.4781 k = 0.5000 0.2029 0.3255 ( 690 PWs) bands (ev): -9.5188 -9.5188 -7.1039 -7.1039 -0.1734 -0.1734 0.5444 0.5444 1.9772 1.9772 5.5071 5.5071 6.0430 6.0430 7.4865 7.4865 11.7334 11.7334 12.4754 12.4754 k = 0.5000 0.2107 0.3145 ( 694 PWs) bands (ev): -9.5401 -9.5401 -7.0773 -7.0773 -0.1053 -0.1053 0.5714 0.5714 1.8716 1.8716 5.5242 5.5242 5.9938 5.9938 7.5199 7.5199 11.8286 11.8286 12.4681 12.4681 k = 0.5000 0.2185 0.3034 ( 696 PWs) bands (ev): -9.5595 -9.5595 -7.0532 -7.0532 -0.0337 -0.0337 0.5963 0.5963 1.7654 1.7655 5.5385 5.5385 5.9503 5.9503 7.5512 7.5512 11.9225 11.9225 12.4564 12.4565 k = 0.5000 0.2263 0.2924 ( 690 PWs) bands (ev): -9.5768 -9.5768 -7.0315 -7.0315 0.0414 0.0414 0.6192 0.6192 1.6591 1.6591 5.5497 5.5497 5.9134 5.9134 7.5799 7.5799 12.0136 12.0136 12.4412 12.4412 k = 0.5000 0.2341 0.2814 ( 690 PWs) bands (ev): -9.5921 -9.5921 -7.0124 -7.0124 0.1192 0.1192 0.6400 0.6400 1.5528 1.5528 5.5572 5.5572 5.8831 5.8831 7.6058 7.6058 12.0995 12.0995 12.4232 12.4232 k = 0.5000 0.2419 0.2703 ( 692 PWs) bands (ev): -9.6055 -9.6055 -6.9958 -6.9958 0.1994 0.1994 0.6591 0.6591 1.4470 1.4470 5.5610 5.5610 5.8596 5.8596 7.6287 7.6287 12.1784 12.1784 12.4040 12.4041 k = 0.5000 0.2497 0.2593 ( 698 PWs) bands (ev): -9.6168 -9.6168 -6.9817 -6.9817 0.2809 0.2809 0.6769 0.6769 1.3419 1.3419 5.5612 5.5612 5.8425 5.8425 7.6483 7.6483 12.2481 12.2481 12.3852 12.3852 k = 0.5000 0.2575 0.2483 ( 704 PWs) bands (ev): -9.6260 -9.6260 -6.9701 -6.9701 0.3620 0.3620 0.6946 0.6946 1.2382 1.2382 5.5592 5.5592 5.8309 5.8309 7.6645 7.6645 12.3057 12.3057 12.3696 12.3696 k = 0.5000 0.2653 0.2372 ( 702 PWs) bands (ev): -9.6332 -9.6332 -6.9612 -6.9612 0.4395 0.4395 0.7147 0.7147 1.1371 1.1371 5.5561 5.5561 5.8237 5.8237 7.6773 7.6773 12.3371 12.3371 12.3711 12.3711 k = 0.5000 0.2731 0.2262 ( 700 PWs) bands (ev): -9.6384 -9.6384 -6.9547 -6.9547 0.5064 0.5064 0.7425 0.7425 1.0398 1.0398 5.5529 5.5529 5.8197 5.8197 7.6864 7.6864 12.3335 12.3335 12.3981 12.3981 k = 0.5000 0.2809 0.2152 ( 700 PWs) bands (ev): -9.6415 -9.6415 -6.9509 -6.9509 0.5518 0.5518 0.7849 0.7849 0.9504 0.9504 5.5506 5.5506 5.8177 5.8177 7.6920 7.6920 12.3275 12.3275 12.4181 12.4181 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): -9.6425 -9.6425 -6.9496 -6.9496 0.5675 0.5675 0.8252 0.8252 0.8939 0.8939 5.5498 5.5498 5.8171 5.8171 7.6938 7.6938 12.3253 12.3253 12.4249 12.4249 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): -9.6425 -9.6425 -6.9496 -6.9496 0.5675 0.5675 0.8252 0.8252 0.8939 0.8939 5.5498 5.5498 5.8171 5.8171 7.6938 7.6938 12.3253 12.3253 12.4249 12.4249 k = 0.4961 0.2864 0.2169 ( 700 PWs) bands (ev): -9.6415 -9.6415 -6.9509 -6.9509 0.5518 0.5518 0.7849 0.7849 0.9505 0.9505 5.5506 5.5506 5.8177 5.8177 7.6919 7.6919 12.3275 12.3275 12.4181 12.4181 k = 0.4922 0.2842 0.2296 ( 700 PWs) bands (ev): -9.6384 -9.6384 -6.9548 -6.9548 0.5062 0.5062 0.7424 0.7424 1.0401 1.0401 5.5530 5.5530 5.8197 5.8197 7.6864 7.6864 12.3334 12.3334 12.3981 12.3982 k = 0.4883 0.2819 0.2424 ( 703 PWs) bands (ev): -9.6332 -9.6332 -6.9612 -6.9612 0.4391 0.4391 0.7147 0.7147 1.1374 1.1374 5.5561 5.5561 5.8237 5.8237 7.6772 7.6772 12.3354 12.3354 12.3727 12.3727 k = 0.4844 0.2797 0.2552 ( 703 PWs) bands (ev): -9.6260 -9.6260 -6.9702 -6.9702 0.3615 0.3615 0.6948 0.6948 1.2387 1.2387 5.5594 5.5594 5.8309 5.8309 7.6644 7.6644 12.3013 12.3013 12.3745 12.3745 k = 0.4805 0.2774 0.2679 ( 695 PWs) bands (ev): -9.6167 -9.6167 -6.9818 -6.9818 0.2801 0.2801 0.6774 0.6774 1.3423 1.3423 5.5616 5.5616 5.8425 5.8425 7.6482 7.6482 12.2416 12.2416 12.3939 12.3939 k = 0.4766 0.2751 0.2807 ( 695 PWs) bands (ev): -9.6054 -9.6054 -6.9959 -6.9959 0.1982 0.1982 0.6600 0.6600 1.4470 1.4470 5.5614 5.5614 5.8592 5.8592 7.6285 7.6285 12.1686 12.1686 12.4190 12.4190 k = 0.4727 0.2729 0.2934 ( 691 PWs) bands (ev): -9.5920 -9.5920 -7.0126 -7.0126 0.1176 0.1176 0.6419 0.6419 1.5523 1.5523 5.5584 5.5584 5.8823 5.8823 7.6057 7.6057 12.0860 12.0860 12.4484 12.4484 k = 0.4688 0.2706 0.3062 ( 691 PWs) bands (ev): -9.5766 -9.5766 -7.0318 -7.0318 0.0391 0.0391 0.6225 0.6225 1.6576 1.6576 5.5521 5.5521 5.9117 5.9117 7.5798 7.5798 11.9960 11.9960 12.4809 12.4809 k = 0.4648 0.2684 0.3189 ( 691 PWs) bands (ev): -9.5593 -9.5593 -7.0535 -7.0535 -0.0367 -0.0367 0.6017 0.6017 1.7621 1.7621 5.5430 5.5430 5.9475 5.9475 7.5512 7.5512 11.9008 11.9008 12.5162 12.5162 k = 0.4609 0.2661 0.3317 ( 693 PWs) bands (ev): -9.5399 -9.5399 -7.0777 -7.0777 -0.1095 -0.1095 0.5796 0.5796 1.8656 1.8656 5.5313 5.5313 5.9891 5.9891 7.5202 7.5202 11.8021 11.8021 12.5535 12.5535 k = 0.4570 0.2639 0.3445 ( 697 PWs) bands (ev): -9.5185 -9.5185 -7.1043 -7.1043 -0.1789 -0.1789 0.5561 0.5561 1.9673 1.9673 5.5178 5.5178 6.0359 6.0359 7.4871 7.4871 11.7014 11.7014 12.5922 12.5922 k = 0.4531 0.2616 0.3572 ( 691 PWs) bands (ev): -9.4953 -9.4953 -7.1334 -7.1334 -0.2447 -0.2447 0.5317 0.5317 2.0669 2.0669 5.5033 5.5033 6.0876 6.0876 7.4526 7.4526 11.6007 11.6007 12.6320 12.6320 k = 0.4492 0.2594 0.3700 ( 690 PWs) bands (ev): -9.4700 -9.4700 -7.1647 -7.1647 -0.3067 -0.3067 0.5062 0.5062 2.1637 2.1637 5.4878 5.4878 6.1434 6.1434 7.4170 7.4170 11.5008 11.5008 12.6721 12.6721 k = 0.4453 0.2571 0.3827 ( 692 PWs) bands (ev): -9.4430 -9.4430 -7.1984 -7.1984 -0.3649 -0.3649 0.4799 0.4799 2.2573 2.2573 5.4718 5.4718 6.2026 6.2026 7.3807 7.3807 11.4026 11.4026 12.7116 12.7116 k = 0.4414 0.2548 0.3955 ( 694 PWs) bands (ev): -9.4140 -9.4140 -7.2343 -7.2343 -0.4192 -0.4192 0.4530 0.4530 2.3471 2.3471 5.4555 5.4555 6.2648 6.2648 7.3449 7.3449 11.3069 11.3070 12.7507 12.7507 k = 0.4375 0.2526 0.4082 ( 695 PWs) bands (ev): -9.3833 -9.3833 -7.2724 -7.2724 -0.4694 -0.4694 0.4256 0.4256 2.4326 2.4326 5.4389 5.4389 6.3295 6.3295 7.3099 7.3099 11.2146 11.2146 12.7885 12.7885 k = 0.4336 0.2503 0.4210 ( 692 PWs) bands (ev): -9.3508 -9.3508 -7.3125 -7.3125 -0.5156 -0.5156 0.3980 0.3980 2.5136 2.5136 5.4223 5.4223 6.3962 6.3962 7.2769 7.2769 11.1264 11.1264 12.8248 12.8248 k = 0.4297 0.2481 0.4338 ( 692 PWs) bands (ev): -9.3167 -9.3167 -7.3545 -7.3545 -0.5576 -0.5576 0.3703 0.3703 2.5894 2.5894 5.4049 5.4049 6.4643 6.4643 7.2464 7.2464 11.0427 11.0427 12.8585 12.8585 k = 0.4258 0.2458 0.4465 ( 692 PWs) bands (ev): -9.2809 -9.2809 -7.3983 -7.3983 -0.5956 -0.5956 0.3426 0.3426 2.6599 2.6599 5.3865 5.3865 6.5334 6.5334 7.2194 7.2194 10.9640 10.9640 12.8894 12.8894 k = 0.4219 0.2436 0.4593 ( 696 PWs) bands (ev): -9.2436 -9.2436 -7.4438 -7.4438 -0.6294 -0.6294 0.3151 0.3151 2.7247 2.7247 5.3666 5.3666 6.6031 6.6031 7.1966 7.1966 10.8903 10.8903 12.9171 12.9171 k = 0.4180 0.2413 0.4720 ( 698 PWs) bands (ev): -9.2049 -9.2049 -7.4907 -7.4907 -0.6592 -0.6592 0.2880 0.2880 2.7838 2.7838 5.3445 5.3445 6.6727 6.6727 7.1790 7.1790 10.8229 10.8229 12.9411 12.9411 k = 0.4141 0.2391 0.4848 ( 698 PWs) bands (ev): -9.1649 -9.1649 -7.5389 -7.5389 -0.6849 -0.6849 0.2613 0.2613 2.8372 2.8372 5.3196 5.3196 6.7419 6.7419 7.1674 7.1674 10.7621 10.7621 12.9613 12.9613 k = 0.4102 0.2368 0.4976 ( 697 PWs) bands (ev): -9.1238 -9.1238 -7.5881 -7.5881 -0.7065 -0.7065 0.2353 0.2353 2.8849 2.8849 5.2913 5.2913 6.8103 6.8103 7.1620 7.1620 10.7082 10.7082 12.9776 12.9776 k = 0.4062 0.2345 0.5103 ( 697 PWs) bands (ev): -9.0819 -9.0819 -7.6380 -7.6380 -0.7242 -0.7242 0.2100 0.2100 2.9271 2.9271 5.2589 5.2589 6.8773 6.8773 7.1633 7.1633 10.6613 10.6613 12.9898 12.9898 k = 0.4023 0.2323 0.5231 ( 697 PWs) bands (ev): -9.0393 -9.0393 -7.6882 -7.6882 -0.7381 -0.7381 0.1856 0.1856 2.9641 2.9641 5.2222 5.2222 6.9424 6.9424 7.1710 7.1710 10.6224 10.6224 12.9973 12.9973 k = 0.3984 0.2300 0.5358 ( 697 PWs) bands (ev): -8.9964 -8.9964 -7.7383 -7.7383 -0.7481 -0.7481 0.1622 0.1622 2.9962 2.9962 5.1809 5.1809 7.0052 7.0052 7.1850 7.1850 10.5916 10.5916 12.9990 12.9990 k = 0.3945 0.2278 0.5486 ( 699 PWs) bands (ev): -8.9538 -8.9538 -7.7878 -7.7878 -0.7544 -0.7544 0.1398 0.1398 3.0237 3.0237 5.1349 5.1349 7.0651 7.0651 7.2046 7.2046 10.5693 10.5693 12.9940 12.9940 k = 0.3906 0.2255 0.5613 ( 697 PWs) bands (ev): -8.9120 -8.9120 -7.8358 -7.8358 -0.7571 -0.7571 0.1186 0.1186 3.0472 3.0472 5.0845 5.0845 7.1218 7.1218 7.2291 7.2291 10.5560 10.5560 12.9821 12.9821 k = 0.3867 0.2233 0.5741 ( 696 PWs) bands (ev): -8.8720 -8.8720 -7.8814 -7.8814 -0.7563 -0.7563 0.0986 0.0986 3.0670 3.0670 5.0298 5.0298 7.1747 7.1747 7.2575 7.2575 10.5519 10.5519 12.9631 12.9631 k = 0.3828 0.2210 0.5869 ( 698 PWs) bands (ev): -8.8348 -8.8348 -7.9234 -7.9234 -0.7520 -0.7520 0.0799 0.0799 3.0835 3.0835 4.9713 4.9713 7.2234 7.2234 7.2886 7.2886 10.5570 10.5570 12.9370 12.9370 k = 0.3789 0.2188 0.5996 ( 694 PWs) bands (ev): -8.8021 -8.8021 -7.9602 -7.9602 -0.7445 -0.7445 0.0626 0.0626 3.0974 3.0974 4.9094 4.9094 7.2676 7.2676 7.3214 7.3214 10.5718 10.5718 12.9043 12.9043 k = 0.3750 0.2165 0.6124 ( 694 PWs) bands (ev): -8.7757 -8.7757 -7.9897 -7.9897 -0.7338 -0.7338 0.0467 0.0467 3.1087 3.1087 4.8447 4.8447 7.3070 7.3070 7.3545 7.3545 10.5958 10.5958 12.8646 12.8646 k = 0.6250-0.0722 0.4082 ( 694 PWs) bands (ev): -8.7757 -8.7757 -7.9897 -7.9897 -0.7338 -0.7338 0.0467 0.0467 3.1087 3.1087 4.8447 4.8447 7.3070 7.3070 7.3545 7.3545 10.5958 10.5958 12.8646 12.8646 k = 0.6184-0.0836 0.4082 ( 694 PWs) bands (ev): -8.7385 -8.7385 -8.0311 -8.0311 -0.7116 -0.7116 0.0218 0.0218 3.1253 3.1253 4.7319 4.7319 7.3676 7.3676 7.4114 7.4114 10.6481 10.6481 12.7915 12.7915 k = 0.6118-0.0950 0.4082 ( 702 PWs) bands (ev): -8.7030 -8.7030 -8.0703 -8.0703 -0.6864 -0.6864 -0.0021 -0.0021 3.1402 3.1402 4.6164 4.6164 7.4249 7.4249 7.4708 7.4708 10.7080 10.7080 12.7160 12.7160 k = 0.6053-0.1064 0.4082 ( 696 PWs) bands (ev): -8.6692 -8.6692 -8.1074 -8.1074 -0.6584 -0.6584 -0.0248 -0.0248 3.1538 3.1538 4.4995 4.4995 7.4807 7.4807 7.5310 7.5310 10.7756 10.7756 12.6401 12.6401 k = 0.5987-0.1177 0.4082 ( 696 PWs) bands (ev): -8.6372 -8.6372 -8.1423 -8.1423 -0.6281 -0.6281 -0.0462 -0.0462 3.1661 3.1661 4.3821 4.3821 7.5356 7.5356 7.5904 7.5904 10.8484 10.8484 12.5639 12.5639 k = 0.5921-0.1291 0.4082 ( 696 PWs) bands (ev): -8.6070 -8.6070 -8.1750 -8.1750 -0.5956 -0.5956 -0.0664 -0.0664 3.1770 3.1770 4.2653 4.2653 7.5900 7.5900 7.6481 7.6481 10.9259 10.9259 12.4879 12.4879 k = 0.5855-0.1405 0.4082 ( 700 PWs) bands (ev): -8.5787 -8.5787 -8.2055 -8.2055 -0.5614 -0.5614 -0.0854 -0.0854 3.1868 3.1868 4.1500 4.1500 7.6438 7.6438 7.7033 7.7033 11.0071 11.0071 12.4129 12.4129 k = 0.5789-0.1519 0.4082 ( 700 PWs) bands (ev): -8.5524 -8.5524 -8.2338 -8.2338 -0.5259 -0.5259 -0.1031 -0.1031 3.1954 3.1954 4.0375 4.0375 7.6969 7.6969 7.7559 7.7559 11.0912 11.0912 12.3394 12.3394 k = 0.5724-0.1633 0.4082 ( 700 PWs) bands (ev): -8.5280 -8.5280 -8.2599 -8.2599 -0.4894 -0.4894 -0.1195 -0.1195 3.2030 3.2030 3.9285 3.9285 7.7487 7.7487 7.8055 7.8055 11.1768 11.1768 12.2682 12.2682 k = 0.5658-0.1747 0.4082 ( 700 PWs) bands (ev): -8.5057 -8.5057 -8.2838 -8.2838 -0.4527 -0.4527 -0.1345 -0.1345 3.2097 3.2097 3.8242 3.8242 7.7989 7.7989 7.8517 7.8517 11.2628 11.2628 12.1998 12.1998 k = 0.5592-0.1861 0.4082 ( 702 PWs) bands (ev): -8.4854 -8.4854 -8.3054 -8.3054 -0.4163 -0.4163 -0.1481 -0.1481 3.2154 3.2154 3.7255 3.7255 7.8469 7.8469 7.8943 7.8943 11.3476 11.3476 12.1351 12.1351 k = 0.5526-0.1975 0.4082 ( 702 PWs) bands (ev): -8.4671 -8.4671 -8.3248 -8.3248 -0.3808 -0.3808 -0.1604 -0.1604 3.2204 3.2204 3.6335 3.6335 7.8921 7.8921 7.9331 7.9331 11.4304 11.4304 12.0746 12.0746 k = 0.5461-0.2089 0.4082 ( 702 PWs) bands (ev): -8.4510 -8.4510 -8.3419 -8.3419 -0.3470 -0.3470 -0.1713 -0.1713 3.2246 3.2246 3.5490 3.5490 7.9338 7.9338 7.9679 7.9679 11.5090 11.5090 12.0194 12.0194 k = 0.5395-0.2203 0.4082 ( 698 PWs) bands (ev): -8.4370 -8.4370 -8.3567 -8.3567 -0.3155 -0.3155 -0.1807 -0.1807 3.2281 3.2281 3.4734 3.4734 7.9716 7.9716 7.9985 7.9985 11.5836 11.5836 11.9696 11.9696 k = 0.5329-0.2317 0.4082 ( 700 PWs) bands (ev): -8.4251 -8.4251 -8.3693 -8.3693 -0.2872 -0.2872 -0.1888 -0.1888 3.2311 3.2311 3.4073 3.4073 8.0048 8.0048 8.0247 8.0247 11.6501 11.6501 11.9261 11.9261 k = 0.5263-0.2431 0.4082 ( 692 PWs) bands (ev): -8.4153 -8.4153 -8.3796 -8.3796 -0.2626 -0.2626 -0.1955 -0.1955 3.2335 3.2335 3.3518 3.3518 8.0332 8.0332 8.0463 8.0463 11.7080 11.7080 11.8897 11.8897 k = 0.5197-0.2545 0.4082 ( 692 PWs) bands (ev): -8.4077 -8.4077 -8.3876 -8.3876 -0.2427 -0.2427 -0.2008 -0.2008 3.2354 3.2354 3.3074 3.3074 8.0556 8.0556 8.0633 8.0633 11.7550 11.7550 11.8607 11.8607 k = 0.5132-0.2659 0.4082 ( 692 PWs) bands (ev): -8.4023 -8.4023 -8.3933 -8.3933 -0.2276 -0.2276 -0.2049 -0.2049 3.2372 3.2372 3.2749 3.2749 8.0719 8.0719 8.0754 8.0754 11.7899 11.7899 11.8396 11.8396 k = 0.5066-0.2773 0.4082 ( 692 PWs) bands (ev): -8.3990 -8.3990 -8.3967 -8.3967 -0.2176 -0.2176 -0.2082 -0.2082 3.2392 3.2392 3.2541 3.2541 8.0819 8.0819 8.0828 8.0828 11.8115 11.8115 11.8266 11.8266 k = 0.5000-0.2887 0.4082 ( 692 PWs) bands (ev): -8.3979 -8.3979 -8.3979 -8.3979 -0.2118 -0.2118 -0.2118 -0.2118 3.2435 3.2435 3.2435 3.2435 8.0852 8.0852 8.0852 8.0852 11.8205 11.8205 11.8206 11.8206 Writing output data file Se.save init_run : 0.44s CPU 0.55s WALL ( 1 calls) electrons : 21.22s CPU 21.96s 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 : 21.21s CPU 21.95s 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 : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 350 calls) cegterg : 19.47s CPU 20.04s WALL ( 380 calls) Called by sum_band: Called by *egterg: h_psi : 8.04s CPU 8.07s WALL ( 5817 calls) s_psi : 0.12s CPU 0.11s WALL ( 5817 calls) g_psi : 0.01s CPU 0.02s WALL ( 5087 calls) cdiaghg : 10.82s CPU 11.32s WALL ( 5437 calls) cegterg:over : 0.59s CPU 0.59s WALL ( 5087 calls) cegterg:upda : 0.44s CPU 0.46s WALL ( 5087 calls) cegterg:last : 0.32s CPU 0.26s WALL ( 1057 calls) cdiaghg:chol : 0.58s CPU 0.61s WALL ( 5437 calls) cdiaghg:inve : 0.10s CPU 0.13s WALL ( 5437 calls) cdiaghg:para : 0.75s CPU 0.82s WALL ( 10874 calls) Called by h_psi: h_psi:vloc : 7.58s CPU 7.62s WALL ( 5817 calls) h_psi:vnl : 0.44s CPU 0.44s WALL ( 5817 calls) add_vuspsi : 0.16s CPU 0.15s WALL ( 5817 calls) General routines calbec : 0.26s CPU 0.28s WALL ( 5817 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 7.20s CPU 7.26s WALL ( 246364 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.06s WALL ( 700 calls) Parallel routines fft_scatter : 4.15s CPU 4.12s WALL ( 246387 calls) PWSCF : 26.01s CPU 46.54s WALL This run was terminated on: 21:14:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=