Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:14:13 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./MgSe.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 21 6 978 454 72 Max 37 22 7 981 473 75 Sum 1723 1039 313 47039 22227 3527 bravais-lattice index = 14 lattice parameter (alat) = 8.0241 a.u. unit-cell volume = 365.3218 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.024110 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: /home/autes/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 PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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) Mg 10.00 24.30500 Mg( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028409 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028409 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028409 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028409 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028409 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028409 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028409 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028409 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028409 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028409 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028409 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028409 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028409 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028409 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028409 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028409 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028409 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028409 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028409 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028409 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028409 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028409 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028409 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028409 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028409 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028409 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028409 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028409 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028409 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028409 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028409 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028409 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028409 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028409 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028409 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028409 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028409 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028409 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028409 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028409 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028409 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028409 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028409 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028409 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028409 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028409 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028409 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028409 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028409 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028409 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028409 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028409 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028409 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028409 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028409 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028409 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028409 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028409 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028409 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028409 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028409 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028409 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028409 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028409 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028409 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028409 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028409 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028409 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028409 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028409 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028409 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028409 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028409 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028409 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028409 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028409 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028409 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028409 k( 82) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028409 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028409 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028409 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028409 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028409 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028409 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028409 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028409 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028409 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028409 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028409 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028409 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028409 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028409 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028409 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028409 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028409 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028409 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028409 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028409 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028409 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028409 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028409 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028409 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028409 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028409 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028409 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028409 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028409 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028409 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028409 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028409 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028409 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028409 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028409 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028409 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028409 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028409 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028409 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028409 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028409 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028409 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028409 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028409 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028409 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028409 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028409 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028409 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028409 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028409 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028409 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028409 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028409 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028409 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028409 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028409 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028409 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028409 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028409 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028409 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028409 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028409 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028409 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028409 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028409 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028409 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028409 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028409 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028409 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028409 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028409 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028409 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028409 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028409 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028409 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028409 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028409 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028409 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028409 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028409 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028409 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028409 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028409 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028409 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028409 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028409 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028409 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028409 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028409 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028409 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028409 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028409 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028409 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028409 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028409 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028409 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028409 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028409 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028409 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028409 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028409 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028409 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028409 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028409 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028409 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028409 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028409 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028409 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028409 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028409 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028409 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028409 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028409 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028409 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028409 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028409 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028409 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028409 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028409 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028409 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028409 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028409 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028409 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028409 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028409 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028409 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028409 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028409 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028409 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028409 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028409 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028409 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028409 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028409 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028409 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028409 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028409 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028409 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028409 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028409 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028409 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028409 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028409 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028409 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028409 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028409 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028409 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028409 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028409 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028409 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028409 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028409 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028409 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028409 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028409 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028409 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028409 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028409 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028409 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028409 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028409 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028409 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028409 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028409 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028409 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028409 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028409 k( 260) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 261) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028409 k( 262) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028409 k( 263) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028409 k( 264) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028409 k( 265) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028409 k( 266) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028409 k( 267) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028409 k( 268) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028409 k( 269) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028409 k( 270) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028409 k( 271) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028409 k( 272) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028409 k( 273) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028409 k( 274) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028409 k( 275) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028409 k( 276) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028409 k( 277) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028409 k( 278) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028409 k( 279) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028409 k( 280) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028409 k( 281) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028409 k( 282) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028409 k( 283) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028409 k( 284) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028409 k( 285) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028409 k( 286) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028409 k( 287) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028409 k( 288) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028409 k( 289) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028409 k( 290) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028409 k( 291) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028409 k( 292) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028409 k( 293) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028409 k( 294) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028409 k( 295) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028409 k( 296) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028409 k( 297) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028409 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 300) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028409 k( 301) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028409 k( 302) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028409 k( 303) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028409 k( 304) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028409 k( 305) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028409 k( 306) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028409 k( 307) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028409 k( 308) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028409 k( 309) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028409 k( 310) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028409 k( 311) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028409 k( 312) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028409 k( 313) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028409 k( 314) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028409 k( 315) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028409 k( 316) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028409 k( 317) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028409 k( 318) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028409 k( 319) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028409 k( 320) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028409 k( 321) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028409 k( 322) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028409 k( 323) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028409 k( 324) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028409 k( 325) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028409 k( 326) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028409 k( 327) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028409 k( 328) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028409 k( 329) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028409 k( 330) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028409 k( 331) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028409 k( 332) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 333) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 334) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028409 k( 335) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028409 k( 336) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028409 k( 337) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028409 k( 338) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028409 k( 339) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028409 k( 340) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028409 k( 341) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028409 k( 342) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028409 k( 343) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028409 k( 344) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028409 k( 345) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028409 k( 346) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028409 k( 347) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028409 k( 348) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028409 k( 349) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028409 k( 350) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028409 k( 351) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028409 k( 352) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028409 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028409 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028409 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028409 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028409 k( 7) = ( 0.0566038 -0.0000000 0.0566038), wk = 0.0028409 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028409 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028409 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028409 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028409 k( 12) = ( 0.1037736 -0.0000000 0.1037736), wk = 0.0028409 k( 13) = ( 0.1132076 0.0000000 0.1132076), wk = 0.0028409 k( 14) = ( 0.1226415 -0.0000000 0.1226415), wk = 0.0028409 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028409 k( 16) = ( 0.1415094 0.0000000 0.1415094), wk = 0.0028409 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028409 k( 18) = ( 0.1603774 -0.0000000 0.1603774), wk = 0.0028409 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028409 k( 20) = ( 0.1792453 -0.0000000 0.1792453), wk = 0.0028409 k( 21) = ( 0.1886792 0.0000000 0.1886792), wk = 0.0028409 k( 22) = ( 0.1981132 -0.0000000 0.1981132), wk = 0.0028409 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028409 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028409 k( 25) = ( 0.2264151 -0.0000000 0.2264151), wk = 0.0028409 k( 26) = ( 0.2358491 -0.0000000 0.2358491), wk = 0.0028409 k( 27) = ( 0.2452830 -0.0000000 0.2452830), wk = 0.0028409 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028409 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028409 k( 30) = ( 0.2735849 -0.0000000 0.2735849), wk = 0.0028409 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028409 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028409 k( 33) = ( 0.3018868 -0.0000000 0.3018868), wk = 0.0028409 k( 34) = ( 0.3113207 -0.0000000 0.3113207), wk = 0.0028409 k( 35) = ( 0.3207547 -0.0000000 0.3207547), wk = 0.0028409 k( 36) = ( 0.3301887 -0.0000000 0.3301887), wk = 0.0028409 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028409 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028409 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028409 k( 40) = ( 0.3679245 -0.0000000 0.3679245), wk = 0.0028409 k( 41) = ( 0.3773585 -0.0000000 0.3773585), wk = 0.0028409 k( 42) = ( 0.3867925 0.0000000 0.3867925), wk = 0.0028409 k( 43) = ( 0.3962264 -0.0000000 0.3962264), wk = 0.0028409 k( 44) = ( 0.4056604 0.0000000 0.4056604), wk = 0.0028409 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028409 k( 46) = ( 0.4245283 -0.0000000 0.4245283), wk = 0.0028409 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028409 k( 48) = ( 0.4433962 -0.0000000 0.4433962), wk = 0.0028409 k( 49) = ( 0.4528302 -0.0000000 0.4528302), wk = 0.0028409 k( 50) = ( 0.4622641 -0.0000000 0.4622641), wk = 0.0028409 k( 51) = ( 0.4716981 -0.0000000 0.4716981), wk = 0.0028409 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028409 k( 53) = ( 0.4905660 -0.0000000 0.4905660), wk = 0.0028409 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028409 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028409 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028409 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028409 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028409 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028409 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028409 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028409 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028409 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028409 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028409 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028409 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028409 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028409 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028409 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028409 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028409 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028409 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028409 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028409 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028409 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028409 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028409 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028409 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028409 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028409 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028409 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028409 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028409 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028409 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028409 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028409 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028409 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028409 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028409 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028409 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028409 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028409 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028409 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028409 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028409 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028409 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028409 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028409 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028409 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028409 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028409 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028409 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028409 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028409 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028409 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028409 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028409 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028409 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028409 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028409 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028409 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028409 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028409 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028409 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028409 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028409 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028409 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028409 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028409 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028409 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028409 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028409 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028409 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028409 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028409 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028409 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028409 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028409 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028409 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028409 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028409 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028409 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028409 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028409 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028409 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028409 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028409 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028409 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028409 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028409 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028409 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028409 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028409 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028409 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028409 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028409 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028409 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028409 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028409 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028409 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028409 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028409 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028409 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028409 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028409 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028409 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028409 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028409 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028409 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028409 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028409 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028409 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028409 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028409 k( 173) = ( 0.1413043 0.1413044 0.1413043), wk = 0.0028409 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028409 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028409 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028409 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028409 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028409 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028409 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028409 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028409 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028409 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028409 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028409 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028409 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028409 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028409 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028409 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028409 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028409 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028409 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028409 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028409 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028409 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028409 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028409 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028409 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028409 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028409 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028409 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028409 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028409 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028409 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028409 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028409 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028409 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028409 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028409 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028409 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028409 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028409 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028409 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028409 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028409 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028409 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028409 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028409 k( 220) = ( 0.5492424 0.4015152 0.5492424), wk = 0.0028409 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028409 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028409 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028409 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028409 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028409 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028409 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028409 k( 228) = ( 0.5795455 0.3409091 0.5795454), wk = 0.0028409 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028409 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028409 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028409 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028409 k( 233) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028409 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028409 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028409 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028409 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028409 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028409 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028409 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028409 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028409 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028409 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028409 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028409 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028409 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028409 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028409 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028409 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028409 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028409 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028409 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028409 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028409 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028409 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028409 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028409 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028409 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 262) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028409 k( 263) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028409 k( 264) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028409 k( 265) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028409 k( 266) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028409 k( 267) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028409 k( 268) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028409 k( 269) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028409 k( 270) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028409 k( 271) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028409 k( 272) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028409 k( 273) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028409 k( 274) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028409 k( 275) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028409 k( 276) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028409 k( 277) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028409 k( 278) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028409 k( 279) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028409 k( 280) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028409 k( 281) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028409 k( 282) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028409 k( 283) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028409 k( 284) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028409 k( 285) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028409 k( 286) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028409 k( 287) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028409 k( 288) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028409 k( 289) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028409 k( 290) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028409 k( 291) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028409 k( 292) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028409 k( 293) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028409 k( 294) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028409 k( 295) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028409 k( 296) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028409 k( 297) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028409 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 300) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028409 k( 301) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028409 k( 302) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028409 k( 303) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028409 k( 304) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028409 k( 305) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028409 k( 306) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028409 k( 307) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028409 k( 308) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028409 k( 309) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028409 k( 310) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028409 k( 311) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028409 k( 312) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028409 k( 313) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028409 k( 314) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028409 k( 315) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028409 k( 316) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028409 k( 317) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028409 k( 318) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028409 k( 319) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028409 k( 320) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028409 k( 321) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028409 k( 322) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028409 k( 323) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028409 k( 324) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028409 k( 325) = ( 0.4015151 0.4015152 0.6969697), wk = 0.0028409 k( 326) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028409 k( 327) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028409 k( 328) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028409 k( 329) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028409 k( 330) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028409 k( 331) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028409 k( 332) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 333) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 334) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028409 k( 335) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028409 k( 336) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028409 k( 337) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028409 k( 338) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028409 k( 339) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028409 k( 340) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028409 k( 341) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028409 k( 342) = ( 0.5657895 0.1315789 0.5657895), wk = 0.0028409 k( 343) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028409 k( 344) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028409 k( 345) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028409 k( 346) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028409 k( 347) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028409 k( 348) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028409 k( 349) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028409 k( 350) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028409 k( 351) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028409 k( 352) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 Dense grid: 47039 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22227 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 128, 24) NL pseudopotentials 0.03 Mb ( 64, 28) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 981) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 128, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.02 Mb ( 28, 2, 24) Check: negative/imaginary core charge= -0.000009 0.000000 The potential is recalculated from file : ./MgSe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 38.8 secs Computing kpt #: 2 total cpu time spent up to now is 39.6 secs Computing kpt #: 3 total cpu time spent up to now is 39.9 secs Computing kpt #: 4 total cpu time spent up to now is 40.3 secs Computing kpt #: 5 total cpu time spent up to now is 40.6 secs Computing kpt #: 6 total cpu time spent up to now is 41.1 secs Computing kpt #: 7 total cpu time spent up to now is 41.5 secs Computing kpt #: 8 total cpu time spent up to now is 41.8 secs Computing kpt #: 9 total cpu time spent up to now is 42.1 secs Computing kpt #: 10 total cpu time spent up to now is 42.6 secs Computing kpt #: 11 total cpu time spent up to now is 42.9 secs Computing kpt #: 12 total cpu time spent up to now is 43.1 secs Computing kpt #: 13 total cpu time spent up to now is 43.5 secs Computing kpt #: 14 total cpu time spent up to now is 44.1 secs Computing kpt #: 15 total cpu time spent up to now is 44.4 secs Computing kpt #: 16 total cpu time spent up to now is 44.8 secs Computing kpt #: 17 total cpu time spent up to now is 45.2 secs Computing kpt #: 18 total cpu time spent up to now is 45.6 secs Computing kpt #: 19 total cpu time spent up to now is 46.0 secs Computing kpt #: 20 total cpu time spent up to now is 46.5 secs Computing kpt #: 21 total cpu time spent up to now is 47.0 secs Computing kpt #: 22 total cpu time spent up to now is 47.5 secs Computing kpt #: 23 total cpu time spent up to now is 48.1 secs Computing kpt #: 24 total cpu time spent up to now is 48.5 secs Computing kpt #: 25 total cpu time spent up to now is 49.3 secs Computing kpt #: 26 total cpu time spent up to now is 49.7 secs Computing kpt #: 27 total cpu time spent up to now is 50.1 secs Computing kpt #: 28 total cpu time spent up to now is 50.5 secs Computing kpt #: 29 total cpu time spent up to now is 50.9 secs Computing kpt #: 30 total cpu time spent up to now is 51.3 secs Computing kpt #: 31 total cpu time spent up to now is 51.7 secs Computing kpt #: 32 total cpu time spent up to now is 52.0 secs Computing kpt #: 33 total cpu time spent up to now is 52.4 secs Computing kpt #: 34 total cpu time spent up to now is 52.8 secs Computing kpt #: 35 total cpu time spent up to now is 53.4 secs Computing kpt #: 36 total cpu time spent up to now is 54.0 secs Computing kpt #: 37 total cpu time spent up to now is 54.4 secs Computing kpt #: 38 total cpu time spent up to now is 54.9 secs Computing kpt #: 39 total cpu time spent up to now is 55.3 secs Computing kpt #: 40 total cpu time spent up to now is 55.7 secs Computing kpt #: 41 total cpu time spent up to now is 56.1 secs Computing kpt #: 42 total cpu time spent up to now is 56.7 secs Computing kpt #: 43 total cpu time spent up to now is 57.1 secs Computing kpt #: 44 total cpu time spent up to now is 57.5 secs Computing kpt #: 45 total cpu time spent up to now is 58.0 secs Computing kpt #: 46 total cpu time spent up to now is 59.3 secs Computing kpt #: 47 total cpu time spent up to now is 59.7 secs Computing kpt #: 48 total cpu time spent up to now is 60.1 secs Computing kpt #: 49 total cpu time spent up to now is 60.4 secs Computing kpt #: 50 total cpu time spent up to now is 60.8 secs Computing kpt #: 51 total cpu time spent up to now is 61.1 secs Computing kpt #: 52 total cpu time spent up to now is 61.5 secs Computing kpt #: 53 total cpu time spent up to now is 61.8 secs Computing kpt #: 54 total cpu time spent up to now is 62.2 secs Computing kpt #: 55 total cpu time spent up to now is 62.5 secs Computing kpt #: 56 total cpu time spent up to now is 62.8 secs Computing kpt #: 57 total cpu time spent up to now is 63.2 secs Computing kpt #: 58 total cpu time spent up to now is 63.6 secs Computing kpt #: 59 total cpu time spent up to now is 64.0 secs Computing kpt #: 60 total cpu time spent up to now is 64.5 secs Computing kpt #: 61 total cpu time spent up to now is 64.8 secs Computing kpt #: 62 total cpu time spent up to now is 65.4 secs Computing kpt #: 63 total cpu time spent up to now is 65.7 secs Computing kpt #: 64 total cpu time spent up to now is 66.1 secs Computing kpt #: 65 total cpu time spent up to now is 66.4 secs Computing kpt #: 66 total cpu time spent up to now is 66.9 secs Computing kpt #: 67 total cpu time spent up to now is 67.3 secs Computing kpt #: 68 total cpu time spent up to now is 67.6 secs Computing kpt #: 69 total cpu time spent up to now is 67.9 secs Computing kpt #: 70 total cpu time spent up to now is 68.4 secs Computing kpt #: 71 total cpu time spent up to now is 68.7 secs Computing kpt #: 72 total cpu time spent up to now is 69.0 secs Computing kpt #: 73 total cpu time spent up to now is 69.5 secs Computing kpt #: 74 total cpu time spent up to now is 70.3 secs Computing kpt #: 75 total cpu time spent up to now is 70.8 secs Computing kpt #: 76 total cpu time spent up to now is 71.3 secs Computing kpt #: 77 total cpu time spent up to now is 71.7 secs Computing kpt #: 78 total cpu time spent up to now is 71.9 secs Computing kpt #: 79 total cpu time spent up to now is 72.6 secs Computing kpt #: 80 total cpu time spent up to now is 73.0 secs Computing kpt #: 81 total cpu time spent up to now is 73.4 secs Computing kpt #: 82 total cpu time spent up to now is 73.8 secs Computing kpt #: 83 total cpu time spent up to now is 74.4 secs Computing kpt #: 84 total cpu time spent up to now is 74.6 secs Computing kpt #: 85 total cpu time spent up to now is 75.4 secs Computing kpt #: 86 total cpu time spent up to now is 75.9 secs Computing kpt #: 87 total cpu time spent up to now is 78.4 secs Computing kpt #: 88 total cpu time spent up to now is 78.7 secs Computing kpt #: 89 total cpu time spent up to now is 79.4 secs Computing kpt #: 90 total cpu time spent up to now is 80.2 secs Computing kpt #: 91 total cpu time spent up to now is 80.5 secs Computing kpt #: 92 total cpu time spent up to now is 81.6 secs Computing kpt #: 93 total cpu time spent up to now is 82.4 secs Computing kpt #: 94 total cpu time spent up to now is 82.9 secs Computing kpt #: 95 total cpu time spent up to now is 83.8 secs Computing kpt #: 96 total cpu time spent up to now is 84.4 secs Computing kpt #: 97 total cpu time spent up to now is 84.7 secs Computing kpt #: 98 total cpu time spent up to now is 85.0 secs Computing kpt #: 99 total cpu time spent up to now is 85.3 secs Computing kpt #: 100 total cpu time spent up to now is 85.6 secs Computing kpt #: 101 total cpu time spent up to now is 85.9 secs Computing kpt #: 102 total cpu time spent up to now is 86.4 secs Computing kpt #: 103 total cpu time spent up to now is 86.7 secs Computing kpt #: 104 total cpu time spent up to now is 87.0 secs Computing kpt #: 105 total cpu time spent up to now is 87.5 secs Computing kpt #: 106 total cpu time spent up to now is 87.9 secs Computing kpt #: 107 total cpu time spent up to now is 88.2 secs Computing kpt #: 108 total cpu time spent up to now is 88.6 secs Computing kpt #: 109 total cpu time spent up to now is 89.3 secs Computing kpt #: 110 total cpu time spent up to now is 89.6 secs Computing kpt #: 111 total cpu time spent up to now is 90.4 secs Computing kpt #: 112 total cpu time spent up to now is 90.8 secs Computing kpt #: 113 total cpu time spent up to now is 91.3 secs Computing kpt #: 114 total cpu time spent up to now is 91.9 secs Computing kpt #: 115 total cpu time spent up to now is 92.3 secs Computing kpt #: 116 total cpu time spent up to now is 93.1 secs Computing kpt #: 117 total cpu time spent up to now is 93.7 secs Computing kpt #: 118 total cpu time spent up to now is 93.9 secs Computing kpt #: 119 total cpu time spent up to now is 94.6 secs Computing kpt #: 120 total cpu time spent up to now is 95.1 secs Computing kpt #: 121 total cpu time spent up to now is 95.6 secs Computing kpt #: 122 total cpu time spent up to now is 96.5 secs Computing kpt #: 123 total cpu time spent up to now is 96.9 secs Computing kpt #: 124 total cpu time spent up to now is 97.2 secs Computing kpt #: 125 total cpu time spent up to now is 97.6 secs Computing kpt #: 126 total cpu time spent up to now is 97.9 secs Computing kpt #: 127 total cpu time spent up to now is 98.3 secs Computing kpt #: 128 total cpu time spent up to now is 98.8 secs Computing kpt #: 129 total cpu time spent up to now is 99.2 secs Computing kpt #: 130 total cpu time spent up to now is 99.8 secs Computing kpt #: 131 total cpu time spent up to now is 100.1 secs Computing kpt #: 132 total cpu time spent up to now is 100.5 secs Computing kpt #: 133 total cpu time spent up to now is 100.9 secs Computing kpt #: 134 total cpu time spent up to now is 101.4 secs Computing kpt #: 135 total cpu time spent up to now is 101.7 secs Computing kpt #: 136 total cpu time spent up to now is 101.9 secs Computing kpt #: 137 total cpu time spent up to now is 102.2 secs Computing kpt #: 138 total cpu time spent up to now is 102.5 secs Computing kpt #: 139 total cpu time spent up to now is 102.7 secs Computing kpt #: 140 total cpu time spent up to now is 103.0 secs Computing kpt #: 141 total cpu time spent up to now is 103.3 secs Computing kpt #: 142 total cpu time spent up to now is 103.5 secs Computing kpt #: 143 total cpu time spent up to now is 103.8 secs Computing kpt #: 144 total cpu time spent up to now is 104.1 secs Computing kpt #: 145 total cpu time spent up to now is 104.3 secs Computing kpt #: 146 total cpu time spent up to now is 104.6 secs Computing kpt #: 147 total cpu time spent up to now is 104.8 secs Computing kpt #: 148 total cpu time spent up to now is 105.1 secs Computing kpt #: 149 total cpu time spent up to now is 105.3 secs Computing kpt #: 150 total cpu time spent up to now is 105.6 secs Computing kpt #: 151 total cpu time spent up to now is 105.8 secs Computing kpt #: 152 total cpu time spent up to now is 106.1 secs Computing kpt #: 153 total cpu time spent up to now is 106.3 secs Computing kpt #: 154 total cpu time spent up to now is 106.6 secs Computing kpt #: 155 total cpu time spent up to now is 106.8 secs Computing kpt #: 156 total cpu time spent up to now is 107.1 secs Computing kpt #: 157 total cpu time spent up to now is 107.7 secs Computing kpt #: 158 total cpu time spent up to now is 108.3 secs Computing kpt #: 159 total cpu time spent up to now is 109.0 secs Computing kpt #: 160 total cpu time spent up to now is 109.5 secs Computing kpt #: 161 total cpu time spent up to now is 110.6 secs Computing kpt #: 162 total cpu time spent up to now is 111.1 secs Computing kpt #: 163 total cpu time spent up to now is 111.4 secs Computing kpt #: 164 total cpu time spent up to now is 111.8 secs Computing kpt #: 165 total cpu time spent up to now is 112.4 secs Computing kpt #: 166 total cpu time spent up to now is 113.1 secs Computing kpt #: 167 total cpu time spent up to now is 113.8 secs Computing kpt #: 168 total cpu time spent up to now is 114.3 secs Computing kpt #: 169 total cpu time spent up to now is 115.3 secs Computing kpt #: 170 total cpu time spent up to now is 116.0 secs Computing kpt #: 171 total cpu time spent up to now is 116.5 secs Computing kpt #: 172 total cpu time spent up to now is 116.9 secs Computing kpt #: 173 total cpu time spent up to now is 117.2 secs Computing kpt #: 174 total cpu time spent up to now is 117.4 secs Computing kpt #: 175 total cpu time spent up to now is 117.7 secs Computing kpt #: 176 total cpu time spent up to now is 117.9 secs Computing kpt #: 177 total cpu time spent up to now is 118.2 secs Computing kpt #: 178 total cpu time spent up to now is 118.4 secs Computing kpt #: 179 total cpu time spent up to now is 118.7 secs Computing kpt #: 180 total cpu time spent up to now is 118.9 secs Computing kpt #: 181 total cpu time spent up to now is 119.2 secs Computing kpt #: 182 total cpu time spent up to now is 119.5 secs Computing kpt #: 183 total cpu time spent up to now is 120.4 secs Computing kpt #: 184 total cpu time spent up to now is 120.7 secs Computing kpt #: 185 total cpu time spent up to now is 120.9 secs Computing kpt #: 186 total cpu time spent up to now is 121.3 secs Computing kpt #: 187 total cpu time spent up to now is 121.9 secs Computing kpt #: 188 total cpu time spent up to now is 122.8 secs Computing kpt #: 189 total cpu time spent up to now is 123.5 secs Computing kpt #: 190 total cpu time spent up to now is 124.0 secs Computing kpt #: 191 total cpu time spent up to now is 124.4 secs Computing kpt #: 192 total cpu time spent up to now is 124.9 secs Computing kpt #: 193 total cpu time spent up to now is 125.2 secs Computing kpt #: 194 total cpu time spent up to now is 125.4 secs Computing kpt #: 195 total cpu time spent up to now is 125.7 secs Computing kpt #: 196 total cpu time spent up to now is 125.9 secs Computing kpt #: 197 total cpu time spent up to now is 126.2 secs Computing kpt #: 198 total cpu time spent up to now is 126.4 secs Computing kpt #: 199 total cpu time spent up to now is 126.7 secs Computing kpt #: 200 total cpu time spent up to now is 126.9 secs Computing kpt #: 201 total cpu time spent up to now is 127.2 secs Computing kpt #: 202 total cpu time spent up to now is 127.4 secs Computing kpt #: 203 total cpu time spent up to now is 127.7 secs Computing kpt #: 204 total cpu time spent up to now is 127.9 secs Computing kpt #: 205 total cpu time spent up to now is 128.2 secs Computing kpt #: 206 total cpu time spent up to now is 128.4 secs Computing kpt #: 207 total cpu time spent up to now is 128.7 secs Computing kpt #: 208 total cpu time spent up to now is 128.9 secs Computing kpt #: 209 total cpu time spent up to now is 129.2 secs Computing kpt #: 210 total cpu time spent up to now is 129.4 secs Computing kpt #: 211 total cpu time spent up to now is 129.7 secs Computing kpt #: 212 total cpu time spent up to now is 130.0 secs Computing kpt #: 213 total cpu time spent up to now is 130.7 secs Computing kpt #: 214 total cpu time spent up to now is 131.1 secs Computing kpt #: 215 total cpu time spent up to now is 131.9 secs Computing kpt #: 216 total cpu time spent up to now is 132.2 secs Computing kpt #: 217 total cpu time spent up to now is 132.5 secs Computing kpt #: 218 total cpu time spent up to now is 132.9 secs Computing kpt #: 219 total cpu time spent up to now is 133.2 secs Computing kpt #: 220 total cpu time spent up to now is 133.5 secs Computing kpt #: 221 total cpu time spent up to now is 133.9 secs Computing kpt #: 222 total cpu time spent up to now is 134.2 secs Computing kpt #: 223 total cpu time spent up to now is 134.6 secs Computing kpt #: 224 total cpu time spent up to now is 135.0 secs Computing kpt #: 225 total cpu time spent up to now is 135.3 secs Computing kpt #: 226 total cpu time spent up to now is 136.2 secs Computing kpt #: 227 total cpu time spent up to now is 136.9 secs Computing kpt #: 228 total cpu time spent up to now is 137.2 secs Computing kpt #: 229 total cpu time spent up to now is 137.7 secs Computing kpt #: 230 total cpu time spent up to now is 138.1 secs Computing kpt #: 231 total cpu time spent up to now is 138.6 secs Computing kpt #: 232 total cpu time spent up to now is 139.0 secs Computing kpt #: 233 total cpu time spent up to now is 139.3 secs Computing kpt #: 234 total cpu time spent up to now is 139.8 secs Computing kpt #: 235 total cpu time spent up to now is 140.7 secs Computing kpt #: 236 total cpu time spent up to now is 141.3 secs Computing kpt #: 237 total cpu time spent up to now is 141.7 secs Computing kpt #: 238 total cpu time spent up to now is 142.0 secs Computing kpt #: 239 total cpu time spent up to now is 142.4 secs Computing kpt #: 240 total cpu time spent up to now is 143.2 secs Computing kpt #: 241 total cpu time spent up to now is 143.9 secs Computing kpt #: 242 total cpu time spent up to now is 144.4 secs Computing kpt #: 243 total cpu time spent up to now is 144.9 secs Computing kpt #: 244 total cpu time spent up to now is 145.3 secs Computing kpt #: 245 total cpu time spent up to now is 146.1 secs Computing kpt #: 246 total cpu time spent up to now is 146.9 secs Computing kpt #: 247 total cpu time spent up to now is 147.1 secs Computing kpt #: 248 total cpu time spent up to now is 147.4 secs Computing kpt #: 249 total cpu time spent up to now is 147.6 secs Computing kpt #: 250 total cpu time spent up to now is 147.9 secs Computing kpt #: 251 total cpu time spent up to now is 148.2 secs Computing kpt #: 252 total cpu time spent up to now is 148.4 secs Computing kpt #: 253 total cpu time spent up to now is 148.7 secs Computing kpt #: 254 total cpu time spent up to now is 148.9 secs Computing kpt #: 255 total cpu time spent up to now is 149.2 secs Computing kpt #: 256 total cpu time spent up to now is 149.4 secs Computing kpt #: 257 total cpu time spent up to now is 149.7 secs Computing kpt #: 258 total cpu time spent up to now is 150.0 secs Computing kpt #: 259 total cpu time spent up to now is 150.2 secs Computing kpt #: 260 total cpu time spent up to now is 150.4 secs Computing kpt #: 261 total cpu time spent up to now is 150.7 secs Computing kpt #: 262 total cpu time spent up to now is 150.9 secs Computing kpt #: 263 total cpu time spent up to now is 151.2 secs Computing kpt #: 264 total cpu time spent up to now is 151.4 secs Computing kpt #: 265 total cpu time spent up to now is 151.7 secs Computing kpt #: 266 total cpu time spent up to now is 151.9 secs Computing kpt #: 267 total cpu time spent up to now is 152.2 secs Computing kpt #: 268 total cpu time spent up to now is 152.5 secs Computing kpt #: 269 total cpu time spent up to now is 153.1 secs Computing kpt #: 270 total cpu time spent up to now is 153.8 secs Computing kpt #: 271 total cpu time spent up to now is 154.9 secs Computing kpt #: 272 total cpu time spent up to now is 155.6 secs Computing kpt #: 273 total cpu time spent up to now is 156.5 secs Computing kpt #: 274 total cpu time spent up to now is 157.4 secs Computing kpt #: 275 total cpu time spent up to now is 158.1 secs Computing kpt #: 276 total cpu time spent up to now is 159.7 secs Computing kpt #: 277 total cpu time spent up to now is 160.9 secs Computing kpt #: 278 total cpu time spent up to now is 161.2 secs Computing kpt #: 279 total cpu time spent up to now is 161.7 secs Computing kpt #: 280 total cpu time spent up to now is 161.9 secs Computing kpt #: 281 total cpu time spent up to now is 162.2 secs Computing kpt #: 282 total cpu time spent up to now is 162.5 secs Computing kpt #: 283 total cpu time spent up to now is 162.7 secs Computing kpt #: 284 total cpu time spent up to now is 163.0 secs Computing kpt #: 285 total cpu time spent up to now is 163.2 secs Computing kpt #: 286 total cpu time spent up to now is 163.5 secs Computing kpt #: 287 total cpu time spent up to now is 163.7 secs Computing kpt #: 288 total cpu time spent up to now is 164.0 secs Computing kpt #: 289 total cpu time spent up to now is 164.2 secs Computing kpt #: 290 total cpu time spent up to now is 164.5 secs Computing kpt #: 291 total cpu time spent up to now is 164.8 secs Computing kpt #: 292 total cpu time spent up to now is 165.0 secs Computing kpt #: 293 total cpu time spent up to now is 165.3 secs Computing kpt #: 294 total cpu time spent up to now is 165.6 secs Computing kpt #: 295 total cpu time spent up to now is 165.8 secs Computing kpt #: 296 total cpu time spent up to now is 166.1 secs Computing kpt #: 297 total cpu time spent up to now is 166.3 secs Computing kpt #: 298 total cpu time spent up to now is 166.6 secs Computing kpt #: 299 total cpu time spent up to now is 166.8 secs Computing kpt #: 300 total cpu time spent up to now is 167.4 secs Computing kpt #: 301 total cpu time spent up to now is 168.2 secs Computing kpt #: 302 total cpu time spent up to now is 169.1 secs Computing kpt #: 303 total cpu time spent up to now is 170.0 secs Computing kpt #: 304 total cpu time spent up to now is 170.2 secs Computing kpt #: 305 total cpu time spent up to now is 170.9 secs Computing kpt #: 306 total cpu time spent up to now is 171.4 secs Computing kpt #: 307 total cpu time spent up to now is 172.0 secs Computing kpt #: 308 total cpu time spent up to now is 172.3 secs Computing kpt #: 309 total cpu time spent up to now is 172.8 secs Computing kpt #: 310 total cpu time spent up to now is 173.5 secs Computing kpt #: 311 total cpu time spent up to now is 173.9 secs Computing kpt #: 312 total cpu time spent up to now is 174.2 secs Computing kpt #: 313 total cpu time spent up to now is 174.6 secs Computing kpt #: 314 total cpu time spent up to now is 175.5 secs Computing kpt #: 315 total cpu time spent up to now is 176.1 secs Computing kpt #: 316 total cpu time spent up to now is 176.8 secs Computing kpt #: 317 total cpu time spent up to now is 177.6 secs Computing kpt #: 318 total cpu time spent up to now is 178.0 secs Computing kpt #: 319 total cpu time spent up to now is 178.7 secs Computing kpt #: 320 total cpu time spent up to now is 179.0 secs Computing kpt #: 321 total cpu time spent up to now is 179.2 secs Computing kpt #: 322 total cpu time spent up to now is 179.5 secs Computing kpt #: 323 total cpu time spent up to now is 179.8 secs Computing kpt #: 324 total cpu time spent up to now is 180.0 secs Computing kpt #: 325 total cpu time spent up to now is 180.3 secs Computing kpt #: 326 total cpu time spent up to now is 180.6 secs Computing kpt #: 327 total cpu time spent up to now is 180.8 secs Computing kpt #: 328 total cpu time spent up to now is 181.1 secs Computing kpt #: 329 total cpu time spent up to now is 181.5 secs Computing kpt #: 330 total cpu time spent up to now is 181.8 secs Computing kpt #: 331 total cpu time spent up to now is 182.1 secs Computing kpt #: 332 total cpu time spent up to now is 182.4 secs Computing kpt #: 333 total cpu time spent up to now is 182.7 secs Computing kpt #: 334 total cpu time spent up to now is 183.1 secs Computing kpt #: 335 total cpu time spent up to now is 183.4 secs Computing kpt #: 336 total cpu time spent up to now is 183.8 secs Computing kpt #: 337 total cpu time spent up to now is 184.1 secs Computing kpt #: 338 total cpu time spent up to now is 184.6 secs Computing kpt #: 339 total cpu time spent up to now is 185.2 secs Computing kpt #: 340 total cpu time spent up to now is 186.0 secs Computing kpt #: 341 total cpu time spent up to now is 186.5 secs Computing kpt #: 342 total cpu time spent up to now is 187.3 secs Computing kpt #: 343 total cpu time spent up to now is 188.4 secs Computing kpt #: 344 total cpu time spent up to now is 189.3 secs Computing kpt #: 345 total cpu time spent up to now is 190.3 secs Computing kpt #: 346 total cpu time spent up to now is 191.7 secs Computing kpt #: 347 total cpu time spent up to now is 192.4 secs Computing kpt #: 348 total cpu time spent up to now is 192.9 secs Computing kpt #: 349 total cpu time spent up to now is 193.5 secs Computing kpt #: 350 total cpu time spent up to now is 193.9 secs Computing kpt #: 351 total cpu time spent up to now is 194.2 secs Computing kpt #: 352 total cpu time spent up to now is 194.6 secs ethr = 6.25E-11, avg # of iterations = 20.8 total cpu time spent up to now is 194.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7662 -8.7662 2.4817 2.4817 2.8642 2.8642 2.8642 2.8642 5.2605 5.2605 9.7743 9.7743 9.7947 9.7947 9.7947 9.7947 k = 0.0094-0.0054 0.0077 ( 2741 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7656 -8.7656 2.4790 2.4790 2.8593 2.8593 2.8630 2.8630 5.2684 5.2684 9.7742 9.7742 9.7934 9.7934 9.7972 9.7972 k = 0.0189-0.0109 0.0154 ( 2737 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7640 -8.7640 2.4711 2.4711 2.8449 2.8449 2.8593 2.8593 5.2917 5.2917 9.7678 9.7678 9.7955 9.7955 9.8049 9.8049 k = 0.0283-0.0163 0.0231 ( 2737 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7613 -8.7613 2.4574 2.4574 2.8220 2.8220 2.8531 2.8531 5.3296 5.3296 9.7499 9.7499 9.8065 9.8065 9.8175 9.8175 k = 0.0377-0.0218 0.0308 ( 2737 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7575 -8.7575 2.4376 2.4376 2.7924 2.7924 2.8446 2.8446 5.3811 5.3811 9.7231 9.7231 9.8241 9.8241 9.8352 9.8352 k = 0.0472-0.0272 0.0385 ( 2737 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7527 -8.7527 2.4109 2.4109 2.7579 2.7579 2.8337 2.8337 5.4448 5.4448 9.6887 9.6887 9.8472 9.8472 9.8578 9.8578 k = 0.0566-0.0327 0.0462 ( 2745 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3554 -38.3554 -38.3553 -38.3553 -8.7468 -8.7468 2.3768 2.3768 2.7208 2.7208 2.8205 2.8205 5.5192 5.5192 9.6475 9.6475 9.8755 9.8755 9.8853 9.8853 k = 0.0660-0.0381 0.0539 ( 2754 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3554 -38.3554 -38.3554 -38.3554 -8.7399 -8.7399 2.3346 2.3346 2.6828 2.6828 2.8052 2.8052 5.6028 5.6028 9.6003 9.6003 9.9088 9.9088 9.9176 9.9176 k = 0.0755-0.0436 0.0616 ( 2762 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7320 -8.7320 2.2845 2.2845 2.6455 2.6455 2.7878 2.7878 5.6942 5.6942 9.5477 9.5477 9.9469 9.9469 9.9546 9.9546 k = 0.0849-0.0490 0.0693 ( 2762 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7231 -8.7231 2.2268 2.2268 2.6095 2.6095 2.7685 2.7685 5.7920 5.7920 9.4904 9.4904 9.9896 9.9896 9.9963 9.9963 k = 0.0943-0.0545 0.0770 ( 2770 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7132 -8.7132 2.1625 2.1625 2.5749 2.5749 2.7473 2.7473 5.8950 5.8950 9.4290 9.4290 10.0367 10.0367 10.0426 10.0426 k = 0.1038-0.0599 0.0847 ( 2770 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7024 -8.7024 2.0928 2.0928 2.5416 2.5416 2.7244 2.7244 6.0022 6.0022 9.3641 9.3641 10.0879 10.0879 10.0936 10.0936 k = 0.1132-0.0654 0.0924 ( 2766 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.6906 -8.6906 2.0189 2.0189 2.5092 2.5092 2.6999 2.6999 6.1123 6.1123 9.2963 9.2963 10.1430 10.1430 10.1492 10.1492 k = 0.1226-0.0708 0.1001 ( 2766 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3556 -38.3556 -38.3554 -38.3554 -8.6780 -8.6780 1.9420 1.9420 2.4773 2.4773 2.6740 2.6740 6.2244 6.2244 9.2261 9.2261 10.2018 10.2018 10.2092 10.2092 k = 0.1321-0.0763 0.1078 ( 2782 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3556 -38.3556 -38.3555 -38.3555 -8.6645 -8.6645 1.8628 1.8628 2.4456 2.4456 2.6467 2.6467 6.3373 6.3373 9.1539 9.1539 10.2642 10.2642 10.2733 10.2733 k = 0.1415-0.0817 0.1155 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3557 -38.3557 -38.3555 -38.3555 -8.6502 -8.6502 1.7821 1.7821 2.4140 2.4140 2.6184 2.6184 6.4501 6.4501 9.0803 9.0803 10.3303 10.3303 10.3414 10.3414 k = 0.1509-0.0871 0.1232 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3557 -38.3557 -38.3555 -38.3555 -8.6351 -8.6351 1.7007 1.7007 2.3823 2.3823 2.5890 2.5890 6.5616 6.5616 9.0060 9.0060 10.3999 10.3999 10.4132 10.4132 k = 0.1604-0.0926 0.1309 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3557 -38.3557 -38.3555 -38.3555 -8.6192 -8.6192 1.6189 1.6189 2.3505 2.3505 2.5588 2.5588 6.6705 6.6705 8.9312 8.9312 10.4728 10.4728 10.4885 10.4885 k = 0.1698-0.0980 0.1387 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3557 -38.3557 -38.3556 -38.3556 -8.6027 -8.6027 1.5373 1.5373 2.3185 2.3185 2.5279 2.5279 6.7754 6.7754 8.8566 8.8566 10.5489 10.5489 10.5672 10.5672 k = 0.1792-0.1035 0.1464 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3557 -38.3557 -38.3556 -38.3556 -8.5855 -8.5855 1.4561 1.4561 2.2864 2.2864 2.4964 2.4964 6.8749 6.8749 8.7828 8.7828 10.6277 10.6277 10.6491 10.6491 k = 0.1887-0.1089 0.1541 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3556 -38.3556 -8.5677 -8.5677 1.3756 1.3756 2.2542 2.2542 2.4645 2.4645 6.9672 6.9672 8.7101 8.7101 10.6459 10.6459 10.7124 10.7124 k = 0.1981-0.1144 0.1618 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3556 -38.3556 -8.5494 -8.5494 1.2960 1.2960 2.2219 2.2219 2.4322 2.4322 7.0504 7.0504 8.6394 8.6394 10.5672 10.5672 10.7964 10.7964 k = 0.2075-0.1198 0.1695 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3559 -38.3559 -38.3556 -38.3556 -8.5306 -8.5306 1.2177 1.2177 2.1897 2.1897 2.3997 2.3997 7.1227 7.1227 8.5713 8.5713 10.5022 10.5022 10.8841 10.8841 k = 0.2170-0.1253 0.1772 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3559 -38.3559 -38.3556 -38.3556 -8.5113 -8.5113 1.1406 1.1406 2.1576 2.1576 2.3672 2.3672 7.1821 7.1821 8.5064 8.5064 10.4530 10.4530 10.9744 10.9744 k = 0.2264-0.1307 0.1849 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3560 -38.3560 -38.3557 -38.3557 -8.4917 -8.4917 1.0651 1.0651 2.1257 2.1257 2.3348 2.3348 7.2269 7.2269 8.4455 8.4455 10.4212 10.4212 11.0672 11.0672 k = 0.2358-0.1362 0.1926 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3560 -38.3560 -38.3557 -38.3557 -8.4717 -8.4717 0.9911 0.9911 2.0941 2.0941 2.3025 2.3025 7.2559 7.2559 8.3887 8.3887 10.4078 10.4078 11.1623 11.1623 k = 0.2453-0.1416 0.2003 ( 2826 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3561 -38.3561 -38.3557 -38.3557 -8.4516 -8.4516 0.9189 0.9189 2.0628 2.0628 2.2705 2.2705 7.2685 7.2685 8.3362 8.3362 10.4132 10.4132 11.2595 11.2595 k = 0.2547-0.1471 0.2080 ( 2814 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3560 -38.3560 -38.3558 -38.3558 -8.4312 -8.4312 0.8485 0.8485 2.0319 2.0319 2.2389 2.2389 7.2654 7.2654 8.2876 8.2876 10.4377 10.4377 11.3588 11.3588 k = 0.2642-0.1525 0.2157 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3561 -38.3561 -38.3558 -38.3558 -8.4107 -8.4107 0.7801 0.7801 2.0016 2.0016 2.2078 2.2078 7.2475 7.2475 8.2423 8.2423 10.4805 10.4805 11.4602 11.4602 k = 0.2736-0.1580 0.2234 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3561 -38.3561 -38.3558 -38.3558 -8.3902 -8.3902 0.7137 0.7137 1.9719 1.9719 2.1772 2.1772 7.2170 7.2170 8.1993 8.1993 10.5407 10.5407 11.5633 11.5633 k = 0.2830-0.1634 0.2311 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3561 -38.3561 -38.3558 -38.3558 -8.3697 -8.3697 0.6494 0.6494 1.9428 1.9428 2.1473 2.1473 7.1760 7.1760 8.1580 8.1580 10.6168 10.6168 11.6681 11.6681 k = 0.2925-0.1688 0.2388 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3561 -38.3561 -38.3558 -38.3558 -8.3493 -8.3493 0.5872 0.5872 1.9145 1.9145 2.1181 2.1181 7.1269 7.1269 8.1177 8.1177 10.7070 10.7070 11.7744 11.7744 k = 0.3019-0.1743 0.2465 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3562 -38.3562 -38.3558 -38.3558 -8.3291 -8.3291 0.5273 0.5273 1.8869 1.8869 2.0897 2.0897 7.0718 7.0718 8.0781 8.0781 10.8096 10.8096 11.8822 11.8822 k = 0.3113-0.1797 0.2542 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3562 -38.3562 -38.3558 -38.3558 -8.3091 -8.3091 0.4697 0.4697 1.8603 1.8603 2.0623 2.0623 7.0126 7.0126 8.0391 8.0391 10.9226 10.9226 11.9912 11.9912 k = 0.3208-0.1852 0.2619 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3562 -38.3562 -38.3559 -38.3559 -8.2895 -8.2895 0.4145 0.4145 1.8346 1.8346 2.0357 2.0357 6.9508 6.9508 8.0006 8.0006 11.0445 11.0445 12.1014 12.1014 k = 0.3302-0.1906 0.2696 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3562 -38.3562 -38.3559 -38.3559 -8.2703 -8.2703 0.3618 0.3618 1.8098 1.8098 2.0102 2.0102 6.8877 6.8877 7.9629 7.9629 11.1736 11.1736 12.2126 12.2126 k = 0.3396-0.1961 0.2773 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3563 -38.3563 -38.3559 -38.3559 -8.2516 -8.2516 0.3115 0.3115 1.7861 1.7861 1.9858 1.9858 6.8245 6.8245 7.9261 7.9261 11.3084 11.3084 12.3244 12.3244 k = 0.3491-0.2015 0.2850 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3563 -38.3563 -38.3559 -38.3559 -8.2335 -8.2335 0.2637 0.2637 1.7635 1.7635 1.9625 1.9625 6.7619 6.7619 7.8905 7.8905 11.4476 11.4476 12.4369 12.4369 k = 0.3585-0.2070 0.2927 ( 2814 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3563 -38.3563 -38.3559 -38.3559 -8.2160 -8.2160 0.2186 0.2186 1.7421 1.7421 1.9403 1.9403 6.7007 6.7007 7.8561 7.8561 11.5899 11.5899 12.5497 12.5497 k = 0.3679-0.2124 0.3004 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3563 -38.3563 -38.3559 -38.3559 -8.1992 -8.1992 0.1761 0.1761 1.7218 1.7218 1.9194 1.9194 6.6415 6.6415 7.8234 7.8234 11.7342 11.7342 12.6626 12.6626 k = 0.3774-0.2179 0.3081 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3563 -38.3563 -38.3559 -38.3559 -8.1832 -8.1832 0.1363 0.1363 1.7028 1.7028 1.8998 1.8998 6.5849 6.5849 7.7923 7.7923 11.8792 11.8792 12.7751 12.7751 k = 0.3868-0.2233 0.3158 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3563 -38.3563 -38.3559 -38.3559 -8.1681 -8.1681 0.0993 0.0993 1.6850 1.6850 1.8814 1.8814 6.5311 6.5311 7.7631 7.7631 12.0239 12.0239 12.8868 12.8868 k = 0.3962-0.2288 0.3235 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.1539 -8.1539 0.0650 0.0650 1.6685 1.6685 1.8644 1.8644 6.4806 6.4806 7.7358 7.7358 12.1670 12.1670 12.9972 12.9972 k = 0.4057-0.2342 0.3312 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3559 -38.3559 -8.1407 -8.1407 0.0336 0.0336 1.6534 1.6534 1.8488 1.8488 6.4337 6.4337 7.7107 7.7107 12.3073 12.3073 13.1057 13.1057 k = 0.4151-0.2397 0.3389 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.1285 -8.1285 0.0050 0.0050 1.6396 1.6396 1.8346 1.8346 6.3906 6.3906 7.6877 7.6877 12.4433 12.4433 13.2115 13.2115 k = 0.4245-0.2451 0.3466 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.1175 -8.1175 -0.0206 -0.0206 1.6272 1.6272 1.8218 1.8218 6.3515 6.3515 7.6669 7.6669 12.5735 12.5735 13.3136 13.3136 k = 0.4340-0.2505 0.3543 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.1076 -8.1076 -0.0434 -0.0434 1.6162 1.6162 1.8104 1.8104 6.3167 6.3167 7.6485 7.6485 12.6961 12.6961 13.4107 13.4107 k = 0.4434-0.2560 0.3620 ( 2814 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3565 -38.3565 -38.3560 -38.3560 -8.0989 -8.0989 -0.0631 -0.0631 1.6067 1.6067 1.8005 1.8005 6.2861 6.2861 7.6324 7.6324 12.8092 12.8092 13.5014 13.5014 k = 0.4528-0.2614 0.3697 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3565 -38.3565 -38.3559 -38.3559 -8.0915 -8.0915 -0.0799 -0.0799 1.5986 1.5986 1.7922 1.7922 6.2602 6.2602 7.6188 7.6188 12.9106 12.9106 13.5840 13.5840 k = 0.4623-0.2669 0.3774 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3565 -38.3565 -38.3559 -38.3559 -8.0854 -8.0854 -0.0936 -0.0936 1.5919 1.5919 1.7853 1.7853 6.2388 6.2388 7.6075 7.6075 12.9982 12.9982 13.6563 13.6563 k = 0.4717-0.2723 0.3851 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0807 -8.0807 -0.1044 -0.1044 1.5867 1.5867 1.7799 1.7799 6.2221 6.2221 7.5988 7.5988 13.0695 13.0695 13.7161 13.7161 k = 0.4811-0.2778 0.3928 ( 2782 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0772 -8.0772 -0.1120 -0.1120 1.5830 1.5830 1.7761 1.7761 6.2101 6.2101 7.5925 7.5925 13.1223 13.1223 13.7609 13.7609 k = 0.4906-0.2832 0.4005 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0752 -8.0752 -0.1166 -0.1166 1.5808 1.5808 1.7738 1.7738 6.2029 6.2029 7.5888 7.5888 13.1548 13.1548 13.7888 13.7888 k = 0.5000-0.2887 0.4082 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0745 -8.0745 -0.1182 -0.1182 1.5800 1.5800 1.7730 1.7730 6.2005 6.2005 7.5875 7.5875 13.1658 13.1658 13.7982 13.7982 k = 0.5000-0.2887 0.4082 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0745 -8.0745 -0.1182 -0.1182 1.5800 1.5800 1.7730 1.7730 6.2005 6.2005 7.5875 7.5875 13.1658 13.1658 13.7982 13.7982 k = 0.5000-0.2780 0.4158 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0745 -8.0744 -0.1187 -0.1158 1.5761 1.5810 1.7713 1.7715 6.2045 6.2046 7.5903 7.5932 13.1558 13.1616 13.7853 13.7899 k = 0.5000-0.2673 0.4234 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0744 -8.0744 -0.1174 -0.1116 1.5692 1.5790 1.7665 1.7669 6.2165 6.2168 7.6014 7.6072 13.1319 13.1432 13.7434 13.7487 k = 0.5000-0.2566 0.4309 ( 2784 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3565 -38.3564 -38.3559 -38.3559 -8.0744 -8.0743 -0.1143 -0.1055 1.5592 1.5742 1.7587 1.7591 6.2366 6.2369 7.6208 7.6295 13.0942 13.1108 13.6630 13.6663 k = 0.5000-0.2459 0.4385 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3565 -38.3564 -38.3559 -38.3559 -8.0743 -8.0741 -0.1095 -0.0976 1.5463 1.5665 1.7481 1.7483 6.2645 6.2649 7.6484 7.6599 13.0430 13.0646 13.5497 13.5514 k = 0.5000-0.2352 0.4460 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0741 -8.0739 -0.1029 -0.0879 1.5303 1.5561 1.7349 1.7351 6.3001 6.3007 7.6840 7.6984 12.9788 13.0048 13.4129 13.4135 k = 0.5000-0.2245 0.4536 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0740 -8.0737 -0.0946 -0.0763 1.5113 1.5430 1.7190 1.7199 6.3431 6.3438 7.7274 7.7446 12.9021 12.9318 13.2597 13.2599 k = 0.5000-0.2138 0.4612 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0738 -8.0735 -0.0846 -0.0630 1.4893 1.5273 1.7011 1.7030 6.3934 6.3942 7.7785 7.7984 12.8131 12.8458 13.0953 13.0962 k = 0.5000-0.2031 0.4687 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0736 -8.0733 -0.0730 -0.0478 1.4645 1.5089 1.6815 1.6846 6.4505 6.4514 7.8369 7.8595 12.7117 12.7460 12.9252 12.9272 k = 0.5000-0.1925 0.4763 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0733 -8.0730 -0.0598 -0.0309 1.4368 1.4880 1.6607 1.6653 6.5142 6.5152 7.9024 7.9276 12.5961 12.6292 12.7547 12.7600 k = 0.5000-0.1818 0.4838 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0731 -8.0727 -0.0452 -0.0123 1.4064 1.4647 1.6393 1.6453 6.5841 6.5852 7.9746 8.0025 12.4619 12.4884 12.5915 12.6047 k = 0.5000-0.1711 0.4914 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0728 -8.0724 -0.0291 0.0080 1.3736 1.4389 1.6176 1.6250 6.6598 6.6610 8.0532 8.0837 12.3058 12.3236 12.4414 12.4641 k = 0.5000-0.1604 0.4990 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0725 -8.0721 -0.0118 0.0298 1.3385 1.4110 1.5960 1.6047 6.7408 6.7420 8.1379 8.1710 12.1342 12.1466 12.3006 12.3288 k = 0.5000-0.1497 0.5065 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0722 -8.0718 0.0067 0.0533 1.3013 1.3811 1.5749 1.5848 6.8265 6.8278 8.2283 8.2640 11.9559 11.9656 12.1621 12.1927 k = 0.5000-0.1390 0.5141 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0720 -8.0714 0.0263 0.0781 1.2624 1.3497 1.5545 1.5653 6.9165 6.9179 8.3240 8.3623 11.7760 11.7844 12.0227 12.0540 k = 0.5000-0.1283 0.5217 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0717 -8.0711 0.0467 0.1044 1.2222 1.3169 1.5351 1.5466 7.0101 7.0115 8.4247 8.4657 11.5973 11.6048 11.8815 11.9125 k = 0.5000-0.1176 0.5292 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3560 -38.3560 -8.0714 -8.0708 0.0678 0.1319 1.1809 1.2835 1.5169 1.5288 7.1066 7.1080 8.5299 8.5738 11.4216 11.4286 11.7387 11.7686 k = 0.5000-0.1069 0.5368 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3560 -38.3560 -8.0711 -8.0705 0.0893 0.1604 1.1389 1.2497 1.4998 1.5121 7.2051 7.2065 8.6391 8.6861 11.2501 11.2568 11.5945 11.6228 k = 0.5000-0.0962 0.5443 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0708 -8.0702 0.1109 0.1898 1.0967 1.2161 1.4841 1.4966 7.3046 7.3059 8.7519 8.8022 11.0842 11.0907 11.4497 11.4757 k = 0.5000-0.0855 0.5519 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0706 -8.0700 0.1324 0.2199 1.0547 1.1834 1.4698 1.4824 7.4038 7.4051 8.8677 8.9216 10.9252 10.9317 11.3050 11.3281 k = 0.5000-0.0748 0.5595 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0704 -8.0697 0.1533 0.2501 1.0134 1.1521 1.4570 1.4696 7.5012 7.5025 8.9856 9.0438 10.7750 10.7815 11.1612 11.1807 k = 0.5000-0.0642 0.5670 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0702 -8.0695 0.1731 0.2801 0.9736 1.1229 1.4458 1.4584 7.5949 7.5961 9.1046 9.1678 10.6355 10.6420 11.0195 11.0345 k = 0.5000-0.0535 0.5746 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0700 -8.0693 0.1914 0.3092 0.9360 1.0965 1.4362 1.4487 7.6826 7.6837 9.2233 9.2925 10.5089 10.5155 10.8815 10.8907 k = 0.5000-0.0428 0.5821 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0698 -8.0692 0.2075 0.3364 0.9016 1.0734 1.4283 1.4407 7.7614 7.7625 9.3393 9.4161 10.3981 10.4050 10.7497 10.7515 k = 0.5000-0.0321 0.5897 ( 2792 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0697 -8.0690 0.2209 0.3604 0.8719 1.0546 1.4221 1.4344 7.8281 7.8291 9.4485 9.5352 10.3064 10.3136 10.6201 10.6282 k = 0.5000-0.0214 0.5973 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0696 -8.0689 0.2310 0.3797 0.8486 1.0405 1.4176 1.4299 7.8793 7.8802 9.5436 9.6428 10.2373 10.2449 10.5036 10.5244 k = 0.5000-0.0107 0.6048 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0696 -8.0689 0.2372 0.3923 0.8335 1.0319 1.4149 1.4272 7.9116 7.9125 9.6124 9.7249 10.1941 10.2021 10.4162 10.4507 k = 0.5000 0.0000 0.6124 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0696 -8.0689 0.2394 0.3967 0.8282 1.0290 1.4140 1.4263 7.9226 7.9235 9.6382 9.7574 10.1793 10.1876 10.3819 10.4232 k = 0.5000 0.0000 0.6124 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0696 -8.0689 0.2394 0.3967 0.8282 1.0290 1.4140 1.4263 7.9226 7.9235 9.6382 9.7574 10.1793 10.1876 10.3819 10.4232 k = 0.4934 0.0114 0.6124 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0697 -8.0690 0.2381 0.3943 0.8299 1.0293 1.4164 1.4296 7.9166 7.9188 9.6209 9.7349 10.1857 10.1925 10.4084 10.4459 k = 0.4868 0.0228 0.6124 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0702 -8.0695 0.2344 0.3876 0.8340 1.0295 1.4240 1.4397 7.8988 7.9031 9.5734 9.6758 10.2147 10.2200 10.4684 10.4993 k = 0.4803 0.0342 0.6124 ( 2785 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0709 -8.0702 0.2287 0.3775 0.8391 1.0288 1.4377 1.4564 7.8695 7.8761 9.5082 9.5993 10.2623 10.2735 10.5453 10.5701 k = 0.4737 0.0456 0.6124 ( 2783 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0718 -8.0711 0.2213 0.3651 0.8438 1.0266 1.4577 1.4791 7.8288 7.8377 9.4373 9.5200 10.3258 10.3427 10.6319 10.6518 k = 0.4671 0.0570 0.6124 ( 2793 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0728 -8.0722 0.2126 0.3512 0.8474 1.0228 1.4837 1.5073 7.7779 7.7887 9.3682 9.4451 10.4010 10.4226 10.7242 10.7412 k = 0.4605 0.0684 0.6124 ( 2795 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0740 -8.0734 0.2031 0.3366 0.8494 1.0175 1.5149 1.5400 7.7180 7.7306 9.3046 9.3775 10.4854 10.5110 10.8197 10.8363 k = 0.4539 0.0798 0.6124 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0753 -8.0746 0.1931 0.3217 0.8498 1.0110 1.5504 1.5761 7.6513 7.6652 9.2482 9.3182 10.5773 10.6066 10.9166 10.9353 k = 0.4474 0.0912 0.6124 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0766 -8.0760 0.1829 0.3071 0.8488 1.0038 1.5888 1.6146 7.5799 7.5946 9.1992 9.2669 10.6754 10.7087 11.0142 11.0366 k = 0.4408 0.1026 0.6124 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0780 -8.0773 0.1728 0.2930 0.8467 0.9962 1.6290 1.6542 7.5060 7.5212 9.1571 9.2232 10.7787 10.8164 11.1114 11.1388 k = 0.4342 0.1140 0.6124 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0793 -8.0786 0.1631 0.2798 0.8437 0.9885 1.6698 1.6940 7.4320 7.4472 9.1215 9.1861 10.8861 10.9289 11.2074 11.2409 k = 0.4276 0.1253 0.6124 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0805 -8.0799 0.1540 0.2675 0.8403 0.9810 1.7101 1.7327 7.3599 7.3749 9.0915 9.1549 10.9964 11.0451 11.3014 11.3419 k = 0.4211 0.1367 0.6124 ( 2808 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0817 -8.0811 0.1455 0.2565 0.8366 0.9740 1.7488 1.7695 7.2918 7.3061 9.0665 9.1288 11.1081 11.1638 11.3926 11.4415 k = 0.4145 0.1481 0.6124 ( 2808 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0828 -8.0822 0.1380 0.2467 0.8331 0.9676 1.7848 1.8033 7.2293 7.2428 9.0458 9.1073 11.2191 11.2826 11.4811 11.5394 k = 0.4079 0.1595 0.6124 ( 2811 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0837 -8.0831 0.1314 0.2383 0.8297 0.9620 1.8172 1.8334 7.1739 7.1865 9.0291 9.0898 11.3265 11.3968 11.5691 11.6363 k = 0.4013 0.1709 0.6124 ( 2814 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0845 -8.0839 0.1259 0.2313 0.8268 0.9573 1.8452 1.8589 7.1269 7.1385 9.0158 9.0759 11.4259 11.4974 11.6626 11.7335 k = 0.3947 0.1823 0.6124 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0851 -8.0845 0.1215 0.2258 0.8244 0.9536 1.8680 1.8792 7.0892 7.0999 9.0058 9.0654 11.5120 11.5739 11.7689 11.8332 k = 0.3882 0.1937 0.6124 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0856 -8.0850 0.1184 0.2219 0.8226 0.9508 1.8850 1.8939 7.0618 7.0717 8.9988 9.0581 11.5796 11.6231 11.8866 11.9361 k = 0.3816 0.2051 0.6124 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0859 -8.0853 0.1165 0.2195 0.8215 0.9492 1.8956 1.9026 7.0451 7.0545 8.9946 9.0537 11.6251 11.6476 12.0044 12.0351 k = 0.3750 0.2165 0.6124 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0860 -8.0854 0.1159 0.2188 0.8212 0.9486 1.8992 1.9055 7.0396 7.0487 8.9932 9.0523 11.6449 11.6510 12.0808 12.0826 k = 0.3750 0.2165 0.6124 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0860 -8.0854 0.1159 0.2188 0.8212 0.9486 1.8992 1.9055 7.0396 7.0487 8.9932 9.0523 11.6449 11.6510 12.0808 12.0826 k = 0.3683 0.2126 0.6014 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0892 -8.0886 0.1317 0.2466 0.7774 0.9170 1.9210 1.9271 7.1008 7.1100 9.1033 9.1652 11.5360 11.5422 11.9740 11.9750 k = 0.3616 0.2088 0.5905 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0929 -8.0923 0.1452 0.2722 0.7401 0.8917 1.9436 1.9496 7.1630 7.1721 9.2042 9.2685 11.4286 11.4339 11.8696 11.8700 k = 0.3549 0.2049 0.5796 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0971 -8.0965 0.1560 0.2940 0.7110 0.8737 1.9670 1.9728 7.2260 7.2351 9.2929 9.3590 11.3228 11.3264 11.7678 11.7680 k = 0.3482 0.2010 0.5686 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3560 -38.3560 -8.1020 -8.1014 0.1637 0.3100 0.6923 0.8633 1.9910 1.9967 7.2900 7.2989 9.3666 9.4336 11.2191 11.2202 11.6687 11.6693 k = 0.3415 0.1972 0.5577 ( 2782 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3562 -38.3560 -38.3559 -8.1075 -8.1069 0.1683 0.3185 0.6860 0.8609 2.0157 2.0213 7.3549 7.3636 9.4230 9.4899 11.1156 11.1175 11.5729 11.5738 k = 0.3348 0.1933 0.5468 ( 2774 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3561 -38.3560 -38.3559 -8.1137 -8.1131 0.1700 0.3192 0.6926 0.8664 2.0409 2.0463 7.4208 7.4291 9.4609 9.5263 11.0129 11.0183 11.4805 11.4816 k = 0.3281 0.1894 0.5358 ( 2774 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3561 -38.3560 -38.3559 -8.1206 -8.1199 0.1694 0.3131 0.7110 0.8794 2.0665 2.0719 7.4875 7.4954 9.4802 9.5428 10.9124 10.9216 11.3917 11.3929 k = 0.3214 0.1856 0.5249 ( 2782 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3562 -38.3560 -38.3559 -8.1282 -8.1275 0.1672 0.3028 0.7390 0.8992 2.0925 2.0978 7.5549 7.5624 9.4817 9.5404 10.8145 10.8276 11.3065 11.3078 k = 0.3147 0.1817 0.5140 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3562 -38.3560 -38.3559 -8.1365 -8.1359 0.1643 0.2905 0.7743 0.9250 2.1188 2.1241 7.6230 7.6297 9.4674 9.5212 10.7192 10.7364 11.2251 11.2264 k = 0.3080 0.1778 0.5030 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3562 -38.3560 -38.3559 -8.1456 -8.1450 0.1616 0.2782 0.8149 0.9560 2.1453 2.1505 7.6914 7.6973 9.4395 9.4877 10.6270 10.6481 11.1476 11.1490 k = 0.3013 0.1740 0.4921 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3562 -38.3560 -38.3559 -8.1554 -8.1548 0.1598 0.2673 0.8596 0.9916 2.1719 2.1771 7.7599 7.7648 9.4005 9.4428 10.5379 10.5628 11.0740 11.0754 k = 0.2946 0.1701 0.4811 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3562 -38.3560 -38.3559 -8.1660 -8.1654 0.1596 0.2588 0.9073 1.0310 2.1986 2.2038 7.8280 7.8315 9.3532 9.3890 10.4521 10.4807 11.0045 11.0058 k = 0.2879 0.1662 0.4702 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3562 -38.3560 -38.3559 -8.1774 -8.1768 0.1616 0.2533 0.9576 1.0736 2.2253 2.2305 7.8950 7.8968 9.3000 9.3290 10.3699 10.4020 10.9390 10.9403 k = 0.2812 0.1624 0.4593 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3562 -38.3559 -38.3559 -8.1895 -8.1890 0.1662 0.2512 1.0097 1.1189 2.2519 2.2571 7.9596 7.9602 9.2436 9.2654 10.2913 10.3267 10.8775 10.8788 k = 0.2746 0.1585 0.4483 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3562 -38.3559 -38.3558 -8.2024 -8.2018 0.1739 0.2529 1.0635 1.1666 2.2783 2.2835 8.0186 8.0222 9.1864 9.2006 10.2167 10.2552 10.8202 10.8214 k = 0.2679 0.1546 0.4374 ( 2792 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3562 -38.3559 -38.3558 -8.2159 -8.2155 0.1850 0.2586 1.1186 1.2162 2.3045 2.3097 8.0717 8.0791 9.1316 9.1373 10.1461 10.1875 10.7669 10.7680 k = 0.2612 0.1508 0.4265 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3563 -38.3561 -38.3559 -38.3558 -8.2302 -8.2298 0.1996 0.2685 1.1747 1.2675 2.3303 2.3355 8.1163 8.1286 9.0788 9.0823 10.0798 10.1241 10.7175 10.7185 k = 0.2545 0.1469 0.4155 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3563 -38.3561 -38.3558 -38.3558 -8.2452 -8.2447 0.2180 0.2826 1.2317 1.3201 2.3557 2.3610 8.1489 8.1670 9.0290 9.0425 10.0182 10.0652 10.6720 10.6730 k = 0.2478 0.1430 0.4046 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3563 -38.3561 -38.3558 -38.3558 -8.2608 -8.2603 0.2403 0.3010 1.2893 1.3737 2.3807 2.3860 8.1659 8.1903 8.9921 9.0160 9.9616 10.0111 10.6303 10.6312 k = 0.2411 0.1392 0.3937 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3563 -38.3561 -38.3558 -38.3558 -8.2769 -8.2765 0.2665 0.3238 1.3475 1.4283 2.4051 2.4104 8.1644 8.1946 8.9720 9.0056 9.9103 9.9623 10.5922 10.5930 k = 0.2344 0.1353 0.3827 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3563 -38.3561 -38.3558 -38.3558 -8.2936 -8.2933 0.2967 0.3509 1.4060 1.4835 2.4289 2.4343 8.1436 8.1779 8.9703 9.0118 9.8651 9.9194 10.5573 10.5580 k = 0.2277 0.1315 0.3718 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3563 -38.3561 -38.3558 -38.3558 -8.3109 -8.3105 0.3310 0.3823 1.4647 1.5391 2.4521 2.4575 8.1050 8.1413 8.9854 9.0324 9.8266 9.8830 10.5255 10.5261 k = 0.2210 0.1276 0.3609 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6439 -38.3562 -38.3561 -38.3558 -38.3558 -8.3285 -8.3282 0.3694 0.4181 1.5234 1.5949 2.4746 2.4801 8.0518 8.0883 9.0130 9.0635 9.7958 9.8540 10.4963 10.4969 k = 0.2143 0.1237 0.3499 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6439 -38.3562 -38.3561 -38.3558 -38.3558 -8.3466 -8.3463 0.4118 0.4581 1.5819 1.6509 2.4964 2.5019 7.9872 8.0229 9.0483 9.1003 9.7739 9.8332 10.4695 10.4700 k = 0.2076 0.1199 0.3390 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6439 -38.3562 -38.3561 -38.3558 -38.3557 -8.3649 -8.3647 0.4583 0.5024 1.6402 1.7067 2.5174 2.5230 7.9143 7.9484 9.0865 9.1385 9.7624 9.8217 10.4444 10.4448 k = 0.2009 0.1160 0.3281 ( 2818 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6439 -38.3562 -38.3561 -38.3558 -38.3557 -8.3836 -8.3833 0.5087 0.5507 1.6980 1.7622 2.5376 2.5433 7.8352 7.8674 9.1240 9.1741 9.7625 9.8204 10.4205 10.4208 k = 0.1942 0.1121 0.3171 ( 2812 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6439 -38.3562 -38.3561 -38.3557 -38.3557 -8.4024 -8.4022 0.5630 0.6031 1.7553 1.8172 2.5570 2.5627 7.7514 7.7817 9.1582 9.2047 9.7751 9.8298 10.3973 10.3976 k = 0.1875 0.1083 0.3062 ( 2812 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6439 -38.3561 -38.3560 -38.3557 -38.3557 -8.4214 -8.4212 0.6211 0.6595 1.8118 1.8717 2.5756 2.5814 7.6641 7.6925 9.1874 9.2287 9.7998 9.8496 10.3743 10.3746 k = 0.1808 0.1044 0.2953 ( 2812 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3561 -38.3560 -38.3557 -38.3557 -8.4405 -8.4403 0.6828 0.7196 1.8675 1.9253 2.5933 2.5992 7.5740 7.6006 9.2115 9.2467 9.8349 9.8787 10.3509 10.3512 k = 0.1741 0.1005 0.2843 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6438 -38.3561 -38.3560 -38.3557 -38.3556 -8.4595 -8.4593 0.7482 0.7835 1.9221 1.9780 2.6103 2.6163 7.4817 7.5065 9.2311 9.2597 9.8779 9.9153 10.3269 10.3270 k = 0.1674 0.0967 0.2734 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6438 -38.3560 -38.3560 -38.3556 -38.3556 -8.4785 -8.4783 0.8171 0.8508 1.9756 2.0295 2.6265 2.6325 7.3876 7.4107 9.2472 9.2698 9.9257 9.9568 10.3018 10.3018 k = 0.1607 0.0928 0.2624 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6438 -38.3560 -38.3559 -38.3556 -38.3556 -8.4974 -8.4972 0.8892 0.9216 2.0278 2.0798 2.6419 2.6479 7.2918 7.3133 9.2614 9.2785 9.9754 10.0006 10.2755 10.2755 k = 0.1540 0.0889 0.2515 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3560 -38.3559 -38.3556 -38.3556 -8.5160 -8.5159 0.9645 0.9956 2.0785 2.1286 2.6566 2.6627 7.1946 7.2146 9.2748 9.2873 10.0241 10.0442 10.2480 10.2481 k = 0.1473 0.0851 0.2406 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3559 -38.3559 -38.3556 -38.3556 -8.5344 -8.5343 1.0428 1.0726 2.1277 2.1759 2.6706 2.6767 7.0962 7.1147 9.2885 9.2971 10.0697 10.0850 10.2194 10.2198 k = 0.1406 0.0812 0.2296 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6437 -38.3559 -38.3559 -38.3556 -38.3556 -8.5525 -8.5524 1.1238 1.1524 2.1751 2.2215 2.6839 2.6900 6.9966 7.0136 9.3032 9.3086 10.1099 10.1207 10.1900 10.1910 k = 0.1339 0.0773 0.2187 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3555 -38.3555 -8.5702 -8.5701 1.2073 1.2348 2.2208 2.2654 2.6967 2.7028 6.8959 6.9115 9.3195 9.3222 10.1431 10.1458 10.1601 10.1658 k = 0.1272 0.0735 0.2078 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3555 -38.3555 -8.5874 -8.5873 1.2931 1.3194 2.2647 2.3073 2.7090 2.7150 6.7942 6.8086 9.3377 9.3384 10.1279 10.1299 10.1678 10.1751 k = 0.1205 0.0696 0.1968 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3557 -38.3555 -38.3555 -8.6041 -8.6040 1.3809 1.4061 2.3066 2.3472 2.7209 2.7267 6.6917 6.7048 9.3570 9.3580 10.0987 10.0998 10.1829 10.1867 k = 0.1138 0.0657 0.1859 ( 2784 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6436 -38.3557 -38.3557 -38.3555 -38.3555 -8.6202 -8.6202 1.4702 1.4943 2.3464 2.3850 2.7324 2.7380 6.5885 6.6003 9.3782 9.3805 10.0694 10.0702 10.1882 10.1895 k = 0.1071 0.0619 0.1750 ( 2776 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3557 -38.3557 -38.3555 -38.3555 -8.6357 -8.6357 1.5608 1.5838 2.3843 2.4208 2.7436 2.7490 6.4848 6.4954 9.4018 9.4052 10.0405 10.0412 10.1831 10.1837 k = 0.1004 0.0580 0.1640 ( 2772 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3557 -38.3556 -38.3555 -38.3555 -8.6506 -8.6506 1.6521 1.6740 2.4203 2.4545 2.7546 2.7596 6.3809 6.3903 9.4278 9.4320 10.0124 10.0130 10.1679 10.1701 k = 0.0938 0.0541 0.1531 ( 2775 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3556 -38.3556 -38.3555 -38.3555 -8.6647 -8.6647 1.7436 1.7643 2.4543 2.4862 2.7654 2.7700 6.2770 6.2852 9.4557 9.4604 9.9854 9.9860 10.1453 10.1487 k = 0.0871 0.0503 0.1422 ( 2771 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3556 -38.3556 -38.3554 -38.3554 -8.6781 -8.6780 1.8346 1.8540 2.4868 2.5161 2.7760 2.7802 6.1734 6.1806 9.4854 9.4905 9.9596 9.9602 10.1168 10.1209 k = 0.0804 0.0464 0.1312 ( 2771 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3556 -38.3556 -38.3554 -38.3554 -8.6906 -8.6906 1.9243 1.9424 2.5178 2.5446 2.7865 2.7902 6.0708 6.0769 9.5163 9.5216 9.9353 9.9359 10.0839 10.0885 k = 0.0737 0.0425 0.1203 ( 2773 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3556 -38.3556 -38.3554 -38.3554 -8.7023 -8.7023 2.0116 2.0282 2.5480 2.5719 2.7967 2.7999 5.9696 5.9747 9.5481 9.5534 9.9125 9.9131 10.0482 10.0531 k = 0.0670 0.0387 0.1094 ( 2773 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7131 -8.7131 2.0953 2.1102 2.5779 2.5989 2.8067 2.8093 5.8706 5.8747 9.5802 9.5855 9.8913 9.8919 10.0114 10.0163 k = 0.0603 0.0348 0.0984 ( 2771 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7230 -8.7230 2.1738 2.1867 2.6084 2.6261 2.8163 2.8183 5.7745 5.7778 9.6121 9.6172 9.8720 9.8726 9.9748 9.9795 k = 0.0536 0.0309 0.0875 ( 2759 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7319 -8.7319 2.2453 2.2560 2.6403 2.6547 2.8254 2.8269 5.6825 5.6850 9.6433 9.6481 9.8545 9.8551 9.9396 9.9440 k = 0.0469 0.0271 0.0765 ( 2755 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3554 -38.3554 -38.3554 -38.3554 -8.7398 -8.7398 2.3081 2.3163 2.6745 2.6853 2.8338 2.8349 5.5957 5.5975 9.6728 9.6773 9.8388 9.8395 9.9067 9.9106 k = 0.0402 0.0232 0.0656 ( 2751 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3554 -38.3554 -38.3553 -38.3553 -8.7467 -8.7467 2.3606 2.3663 2.7109 2.7183 2.8415 2.8422 5.5154 5.5166 9.7002 9.7042 9.8251 9.8259 9.8770 9.8803 k = 0.0335 0.0193 0.0547 ( 2739 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3554 -38.3554 -38.3553 -38.3553 -8.7526 -8.7526 2.4023 2.4058 2.7484 2.7529 2.8482 2.8486 5.4431 5.4439 9.7248 9.7283 9.8134 9.8143 9.8513 9.8539 k = 0.0268 0.0155 0.0437 ( 2739 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7575 -8.7575 2.4337 2.4355 2.7847 2.7871 2.8538 2.8541 5.3807 5.3811 9.7455 9.7484 9.8036 9.8048 9.8300 9.8318 k = 0.0201 0.0116 0.0328 ( 2739 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7613 -8.7613 2.4560 2.4568 2.8170 2.8181 2.8583 2.8584 5.3297 5.3298 9.7616 9.7638 9.7963 9.7975 9.8137 9.8147 k = 0.0134 0.0077 0.0219 ( 2739 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7640 -8.7640 2.4707 2.4709 2.8425 2.8428 2.8616 2.8616 5.2918 5.2918 9.7715 9.7727 9.7927 9.7936 9.8027 9.8031 k = 0.0067 0.0039 0.0109 ( 2741 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7656 -8.7656 2.4790 2.4790 2.8587 2.8587 2.8636 2.8636 5.2684 5.2684 9.7744 9.7746 9.7936 9.7938 9.7966 9.7967 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7662 -8.7662 2.4817 2.4817 2.8642 2.8642 2.8642 2.8642 5.2605 5.2605 9.7743 9.7743 9.7947 9.7947 9.7947 9.7947 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7662 -8.7662 2.4817 2.4817 2.8642 2.8642 2.8642 2.8642 5.2605 5.2605 9.7743 9.7743 9.7947 9.7947 9.7947 9.7947 k = 0.0109 0.0063 0.0044 ( 2740 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7656 -8.7656 2.4790 2.4790 2.8586 2.8586 2.8637 2.8637 5.2683 5.2683 9.7746 9.7746 9.7939 9.7939 9.7963 9.7963 k = 0.0217 0.0126 0.0089 ( 2740 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7640 -8.7640 2.4709 2.4709 2.8423 2.8423 2.8623 2.8623 5.2914 5.2914 9.7735 9.7735 9.7936 9.7936 9.8010 9.8010 k = 0.0326 0.0188 0.0133 ( 2737 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7613 -8.7613 2.4564 2.4564 2.8170 2.8170 2.8599 2.8599 5.3288 5.3288 9.7671 9.7671 9.7979 9.7979 9.8088 9.8088 k = 0.0435 0.0251 0.0177 ( 2737 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7576 -8.7576 2.4342 2.4342 2.7856 2.7856 2.8565 2.8565 5.3791 5.3791 9.7554 9.7554 9.8069 9.8069 9.8195 9.8195 k = 0.0543 0.0314 0.0222 ( 2737 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3553 -38.3553 -38.3553 -38.3553 -8.7528 -8.7528 2.4027 2.4027 2.7513 2.7513 2.8523 2.8523 5.4405 5.4405 9.7400 9.7400 9.8194 9.8194 9.8330 9.8330 k = 0.0652 0.0377 0.0266 ( 2743 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3554 -38.3554 -38.3553 -38.3553 -8.7470 -8.7470 2.3600 2.3600 2.7175 2.7175 2.8471 2.8471 5.5112 5.5112 9.7218 9.7218 9.8348 9.8348 9.8491 9.8491 k = 0.0761 0.0439 0.0311 ( 2755 PWs) bands (ev): -71.7017 -71.7017 -38.6434 -38.6434 -38.3554 -38.3554 -38.3554 -38.3554 -8.7401 -8.7401 2.3055 2.3055 2.6866 2.6866 2.8411 2.8411 5.5894 5.5894 9.7019 9.7019 9.8525 9.8525 9.8674 9.8674 k = 0.0870 0.0502 0.0355 ( 2761 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7323 -8.7323 2.2395 2.2395 2.6598 2.6598 2.8342 2.8342 5.6734 5.6734 9.6811 9.6811 9.8722 9.8722 9.8877 9.8877 k = 0.0978 0.0565 0.0399 ( 2761 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7235 -8.7235 2.1638 2.1638 2.6368 2.6368 2.8266 2.8266 5.7615 5.7615 9.6603 9.6603 9.8935 9.8935 9.9095 9.9095 k = 0.1087 0.0628 0.0444 ( 2767 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7138 -8.7138 2.0802 2.0802 2.6169 2.6169 2.8183 2.8183 5.8523 5.8523 9.6403 9.6403 9.9158 9.9158 9.9324 9.9324 k = 0.1196 0.0690 0.0488 ( 2764 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3555 -38.3555 -38.3554 -38.3554 -8.7032 -8.7032 1.9906 1.9906 2.5993 2.5993 2.8093 2.8093 5.9445 5.9445 9.6220 9.6220 9.9387 9.9387 9.9559 9.9559 k = 0.1304 0.0753 0.0532 ( 2773 PWs) bands (ev): -71.7017 -71.7017 -38.6435 -38.6435 -38.3556 -38.3556 -38.3554 -38.3554 -8.6917 -8.6917 1.8966 1.8966 2.5832 2.5832 2.7997 2.7997 6.0367 6.0367 9.6060 9.6060 9.9615 9.9615 9.9793 9.9793 k = 0.1413 0.0816 0.0577 ( 2773 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3556 -38.3556 -38.3554 -38.3554 -8.6793 -8.6793 1.7995 1.7995 2.5681 2.5681 2.7896 2.7896 6.1279 6.1279 9.5935 9.5935 9.9838 9.9838 10.0020 10.0020 k = 0.1522 0.0879 0.0621 ( 2782 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3556 -38.3556 -38.3555 -38.3555 -8.6662 -8.6662 1.7003 1.7003 2.5537 2.5537 2.7789 2.7789 6.2170 6.2170 9.5851 9.5851 10.0046 10.0046 10.0233 10.0233 k = 0.1630 0.0941 0.0666 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3557 -38.3557 -38.3555 -38.3555 -8.6524 -8.6524 1.5998 1.5998 2.5397 2.5397 2.7679 2.7679 6.3031 6.3031 9.5816 9.5816 10.0235 10.0235 10.0425 10.0425 k = 0.1739 0.1004 0.0710 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6436 -38.6436 -38.3557 -38.3557 -38.3555 -38.3555 -8.6379 -8.6379 1.4988 1.4988 2.5260 2.5260 2.7564 2.7564 6.3851 6.3851 9.5838 9.5838 10.0398 10.0398 10.0590 10.0590 k = 0.1848 0.1067 0.0754 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3555 -38.3555 -8.6227 -8.6227 1.3977 1.3977 2.5125 2.5125 2.7447 2.7447 6.4623 6.4623 9.5923 9.5923 10.0526 10.0526 10.0720 10.0720 k = 0.1957 0.1130 0.0799 ( 2803 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3555 -38.3555 -8.6070 -8.6070 1.2971 1.2971 2.4992 2.4992 2.7327 2.7327 6.5340 6.5340 9.6075 9.6075 10.0617 10.0617 10.0810 10.0810 k = 0.2065 0.1192 0.0843 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3555 -38.3555 -8.5907 -8.5907 1.1973 1.1973 2.4860 2.4860 2.7205 2.7205 6.5997 6.5997 9.6299 9.6299 10.0666 10.0666 10.0858 10.0858 k = 0.2174 0.1255 0.0887 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3558 -38.3558 -38.3555 -38.3555 -8.5740 -8.5740 1.0987 1.0987 2.4729 2.4729 2.7082 2.7082 6.6589 6.6589 9.6596 9.6596 10.0671 10.0671 10.0860 10.0860 k = 0.2283 0.1318 0.0932 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6437 -38.6437 -38.3559 -38.3559 -38.3555 -38.3555 -8.5570 -8.5570 1.0017 1.0017 2.4600 2.4600 2.6959 2.6959 6.7114 6.7114 9.6965 9.6965 10.0632 10.0632 10.0817 10.0817 k = 0.2391 0.1381 0.0976 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3559 -38.3559 -38.3555 -38.3555 -8.5396 -8.5396 0.9064 0.9064 2.4472 2.4472 2.6835 2.6835 6.7572 6.7572 9.7404 9.7404 10.0550 10.0550 10.0729 10.0729 k = 0.2500 0.1443 0.1021 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3559 -38.3559 -38.3556 -38.3556 -8.5220 -8.5220 0.8131 0.8131 2.4346 2.4346 2.6712 2.6712 6.7962 6.7962 9.7906 9.7906 10.0429 10.0429 10.0600 10.0600 k = 0.2609 0.1506 0.1065 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3560 -38.3560 -38.3556 -38.3556 -8.5043 -8.5043 0.7221 0.7221 2.4222 2.4222 2.6591 2.6591 6.8289 6.8289 9.8465 9.8465 10.0275 10.0275 10.0435 10.0435 k = 0.2717 0.1569 0.1109 ( 2803 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3560 -38.3560 -38.3556 -38.3556 -8.4864 -8.4864 0.6336 0.6336 2.4101 2.4101 2.6471 2.6471 6.8555 6.8555 9.9064 9.9064 10.0100 10.0100 10.0239 10.0239 k = 0.2826 0.1632 0.1154 ( 2797 PWs) bands (ev): -71.7017 -71.7017 -38.6438 -38.6438 -38.3560 -38.3560 -38.3556 -38.3556 -8.4686 -8.4686 0.5479 0.5479 2.3982 2.3982 2.6353 2.6353 6.8766 6.8766 9.9613 9.9613 9.9990 9.9990 10.0018 10.0018 k = 0.2935 0.1694 0.1198 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3561 -38.3561 -38.3556 -38.3556 -8.4509 -8.4509 0.4650 0.4650 2.3867 2.3867 2.6238 2.6238 6.8927 6.8927 9.9578 9.9578 9.9777 9.9777 10.0474 10.0474 k = 0.3043 0.1757 0.1242 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3561 -38.3561 -38.3556 -38.3556 -8.4334 -8.4334 0.3852 0.3852 2.3756 2.3756 2.6126 2.6126 6.9045 6.9045 9.9348 9.9348 9.9521 9.9521 10.1156 10.1156 k = 0.3152 0.1820 0.1287 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3561 -38.3561 -38.3556 -38.3556 -8.4161 -8.4161 0.3086 0.3086 2.3648 2.3648 2.6018 2.6018 6.9124 6.9124 9.9096 9.9096 9.9257 9.9257 10.1857 10.1857 k = 0.3261 0.1883 0.1331 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6439 -38.6439 -38.3561 -38.3561 -38.3556 -38.3556 -8.3992 -8.3992 0.2354 0.2354 2.3544 2.3544 2.5913 2.5913 6.9171 6.9171 9.8836 9.8836 9.8988 9.8988 10.2555 10.2555 k = 0.3370 0.1945 0.1376 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3562 -38.3562 -38.3557 -38.3557 -8.3827 -8.3827 0.1658 0.1658 2.3445 2.3445 2.5813 2.5813 6.9191 6.9191 9.8573 9.8573 9.8719 9.8719 10.3237 10.3237 k = 0.3478 0.2008 0.1420 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3562 -38.3562 -38.3557 -38.3557 -8.3668 -8.3668 0.0999 0.0999 2.3351 2.3351 2.5718 2.5718 6.9189 6.9189 9.8314 9.8314 9.8453 9.8453 10.3892 10.3892 k = 0.3587 0.2071 0.1464 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3562 -38.3562 -38.3557 -38.3557 -8.3515 -8.3515 0.0379 0.0379 2.3262 2.3262 2.5628 2.5628 6.9170 6.9170 9.8061 9.8061 9.8195 9.8195 10.4511 10.4511 k = 0.3696 0.2134 0.1509 ( 2809 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3563 -38.3563 -38.3557 -38.3557 -8.3370 -8.3370 -0.0201 -0.0201 2.3179 2.3179 2.5544 2.5544 6.9138 6.9138 9.7817 9.7817 9.7947 9.7947 10.5087 10.5087 k = 0.3804 0.2196 0.1553 ( 2812 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3563 -38.3563 -38.3557 -38.3557 -8.3232 -8.3232 -0.0740 -0.0740 2.3101 2.3101 2.5465 2.5465 6.9096 6.9096 9.7585 9.7585 9.7711 9.7711 10.5614 10.5614 k = 0.3913 0.2259 0.1597 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3563 -38.3563 -38.3557 -38.3557 -8.3103 -8.3103 -0.1237 -0.1237 2.3030 2.3030 2.5392 2.5392 6.9049 6.9049 9.7368 9.7368 9.7490 9.7490 10.6089 10.6089 k = 0.4022 0.2322 0.1642 ( 2809 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3563 -38.3563 -38.3557 -38.3557 -8.2984 -8.2984 -0.1689 -0.1689 2.2964 2.2964 2.5325 2.5325 6.8999 6.8999 9.7166 9.7166 9.7285 9.7285 10.6510 10.6510 k = 0.4130 0.2385 0.1686 ( 2809 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3563 -38.3563 -38.3557 -38.3557 -8.2875 -8.2875 -0.2098 -0.2098 2.2905 2.2905 2.5265 2.5265 6.8947 6.8947 9.6982 9.6982 9.7098 9.7098 10.6877 10.6877 k = 0.4239 0.2447 0.1731 ( 2815 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2777 -8.2777 -0.2460 -0.2460 2.2852 2.2852 2.5212 2.5212 6.8898 6.8898 9.6816 9.6816 9.6930 9.6930 10.7192 10.7192 k = 0.4348 0.2510 0.1775 ( 2803 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2691 -8.2691 -0.2776 -0.2776 2.2806 2.2806 2.5165 2.5165 6.8851 6.8851 9.6671 9.6671 9.6783 9.6783 10.7456 10.7456 k = 0.4457 0.2573 0.1819 ( 2803 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2618 -8.2618 -0.3044 -0.3044 2.2767 2.2767 2.5125 2.5125 6.8810 6.8810 9.6546 9.6546 9.6656 9.6656 10.7673 10.7673 k = 0.4565 0.2636 0.1864 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2556 -8.2556 -0.3265 -0.3265 2.2735 2.2735 2.5093 2.5093 6.8774 6.8774 9.6443 9.6443 9.6552 9.6552 10.7845 10.7845 k = 0.4674 0.2698 0.1908 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2508 -8.2508 -0.3437 -0.3437 2.2710 2.2710 2.5067 2.5067 6.8745 6.8745 9.6363 9.6363 9.6470 9.6470 10.7976 10.7976 k = 0.4783 0.2761 0.1952 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2474 -8.2474 -0.3561 -0.3561 2.2692 2.2692 2.5049 2.5049 6.8724 6.8724 9.6305 9.6305 9.6412 9.6412 10.8067 10.8067 k = 0.4891 0.2824 0.1997 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2453 -8.2453 -0.3635 -0.3635 2.2682 2.2682 2.5038 2.5038 6.8711 6.8711 9.6271 9.6271 9.6377 9.6377 10.8121 10.8121 k = 0.5000 0.2887 0.2041 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2446 -8.2446 -0.3660 -0.3660 2.2678 2.2678 2.5034 2.5034 6.8707 6.8707 9.6259 9.6259 9.6365 9.6365 10.8139 10.8139 k = 0.5000 0.2887 0.2041 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2446 -8.2446 -0.3660 -0.3660 2.2678 2.2678 2.5034 2.5034 6.8707 6.8707 9.6259 9.6259 9.6365 9.6365 10.8139 10.8139 k = 0.5038 0.2777 0.2103 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2444 -8.2443 -0.3658 -0.3643 2.2636 2.2669 2.5007 2.5007 6.8754 6.8773 9.6179 9.6209 9.6359 9.6365 10.8185 10.8244 k = 0.5076 0.2668 0.2165 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2435 -8.2435 -0.3638 -0.3607 2.2541 2.2610 2.4927 2.4929 6.8912 6.8951 9.5893 9.5945 9.6443 9.6448 10.8374 10.8489 k = 0.5114 0.2559 0.2227 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2421 -8.2420 -0.3600 -0.3553 2.2391 2.2497 2.4800 2.4806 6.9178 6.9237 9.5440 9.5506 9.6601 9.6605 10.8677 10.8842 k = 0.5152 0.2449 0.2289 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2402 -8.2401 -0.3544 -0.3480 2.2180 2.2327 2.4633 2.4647 6.9548 6.9624 9.4863 9.4938 9.6825 9.6828 10.9055 10.9264 k = 0.5189 0.2340 0.2351 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2377 -8.2376 -0.3470 -0.3390 2.1904 2.2092 2.4440 2.4464 7.0014 7.0106 9.4197 9.4276 9.7112 9.7114 10.9468 10.9715 k = 0.5227 0.2231 0.2412 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2347 -8.2345 -0.3378 -0.3280 2.1559 2.1789 2.4231 2.4266 7.0565 7.0672 9.3475 9.3553 9.7461 9.7463 10.9880 11.0160 k = 0.5265 0.2121 0.2474 ( 2807 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2312 -8.2310 -0.3268 -0.3153 2.1144 2.1416 2.4015 2.4061 7.1192 7.1311 9.2725 9.2799 9.7871 9.7873 11.0258 11.0567 k = 0.5303 0.2012 0.2536 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2272 -8.2270 -0.3142 -0.3008 2.0663 2.0975 2.3799 2.3855 7.1879 7.2009 9.1972 9.2037 9.8341 9.8343 11.0580 11.0913 k = 0.5341 0.1903 0.2598 ( 2807 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3565 -38.3564 -38.3558 -38.3558 -8.2227 -8.2225 -0.2999 -0.2845 2.0123 2.0471 2.3586 2.3648 7.2611 7.2748 9.1235 9.1289 9.8869 9.8872 11.0826 11.1178 k = 0.5379 0.1793 0.2660 ( 2811 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3564 -38.3558 -38.3558 -8.2178 -8.2175 -0.2839 -0.2665 1.9530 1.9912 2.3376 2.3442 7.3369 7.3509 9.0540 9.0577 9.9454 9.9457 11.0984 11.1351 k = 0.5417 0.1684 0.2722 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.2125 -8.2122 -0.2664 -0.2468 1.8894 1.9308 2.3167 2.3235 7.4129 7.4269 8.9908 8.9924 10.0095 10.0098 11.1047 11.1424 k = 0.5455 0.1575 0.2784 ( 2809 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.2069 -8.2065 -0.2474 -0.2254 1.8223 1.8669 2.2960 2.3028 7.4863 7.4996 8.9357 8.9368 10.0789 10.0792 11.1016 11.1396 k = 0.5492 0.1465 0.2845 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.2009 -8.2005 -0.2270 -0.2024 1.7525 1.8002 2.2751 2.2820 7.5537 7.5657 8.8906 8.8951 10.1534 10.1537 11.0894 11.1272 k = 0.5530 0.1356 0.2907 ( 2799 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.1946 -8.1942 -0.2052 -0.1779 1.6808 1.7317 2.2542 2.2610 7.6112 7.6211 8.8603 8.8691 10.2329 10.2332 11.0690 11.1061 k = 0.5568 0.1247 0.2969 ( 2797 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3563 -38.3558 -38.3558 -8.1880 -8.1876 -0.1822 -0.1519 1.6077 1.6620 2.2332 2.2399 7.6550 7.6622 8.8481 8.8619 10.3169 10.3173 11.0417 11.0775 k = 0.5606 0.1137 0.3031 ( 2792 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3558 -38.3558 -8.1813 -8.1808 -0.1581 -0.1245 1.5340 1.5918 2.2121 2.2187 7.6821 7.6863 8.8558 8.8753 10.4053 10.4058 11.0092 11.0431 k = 0.5644 0.1028 0.3093 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3558 -38.3558 -8.1743 -8.1739 -0.1330 -0.0958 1.4603 1.5219 2.1908 2.1973 7.6914 7.6925 8.8836 8.9090 10.4976 10.4983 10.9734 11.0047 k = 0.5682 0.0919 0.3155 ( 2791 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3559 -38.3558 -8.1673 -8.1668 -0.1071 -0.0659 1.3870 1.4527 2.1696 2.1760 7.6824 7.6840 8.9289 8.9600 10.5935 10.5944 10.9368 10.9648 k = 0.5720 0.0809 0.3217 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3559 -38.3559 -8.1602 -8.1597 -0.0807 -0.0350 1.3147 1.3850 2.1484 2.1546 7.6587 7.6626 8.9872 9.0239 10.6917 10.6934 10.9026 10.9263 k = 0.5758 0.0700 0.3278 ( 2789 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3563 -38.3559 -38.3559 -8.1531 -8.1526 -0.0540 -0.0033 1.2439 1.3192 2.1273 2.1335 7.6248 7.6303 9.0529 9.0951 10.7874 10.7923 10.8784 10.8948 k = 0.5795 0.0590 0.3340 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3559 -38.3559 -8.1460 -8.1455 -0.0272 0.0289 1.1752 1.2561 2.1064 2.1125 7.5837 7.5905 9.1201 9.1676 10.8300 10.8475 10.9169 10.9177 k = 0.5833 0.0481 0.3402 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1391 -8.1385 -0.0009 0.0614 1.1091 1.1962 2.0858 2.0918 7.5379 7.5455 9.1829 9.2355 10.8253 10.8383 11.0167 11.0179 k = 0.5871 0.0372 0.3464 ( 2797 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1323 -8.1317 0.0247 0.0938 1.0463 1.1402 2.0655 2.0715 7.4893 7.4975 9.2361 9.2934 10.8304 10.8382 11.1245 11.1253 k = 0.5909 0.0262 0.3526 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1257 -8.1251 0.0489 0.1255 0.9875 1.0889 2.0457 2.0516 7.4394 7.4480 9.2751 9.3364 10.8530 10.8563 11.2339 11.2345 k = 0.5947 0.0153 0.3588 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1194 -8.1188 0.0712 0.1557 0.9336 1.0430 2.0264 2.0323 7.3891 7.3979 9.2970 9.3613 10.8954 10.8959 11.3435 11.3440 k = 0.5985 0.0044 0.3649 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3560 -8.1135 -8.1129 0.0908 0.1835 0.8858 1.0034 2.0076 2.0135 7.3393 7.3483 9.3010 9.3671 10.9560 10.9592 11.4521 11.4526 k = 0.6023-0.0066 0.3711 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3560 -8.1079 -8.1073 0.1071 0.2077 0.8454 0.9709 1.9896 1.9955 7.2906 7.2997 9.2880 9.3547 11.0364 11.0411 11.5588 11.5591 k = 0.6061-0.0175 0.3773 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3560 -8.1028 -8.1022 0.1194 0.2269 0.8140 0.9462 1.9723 1.9782 7.2433 7.2525 9.2603 9.3267 11.1328 11.1384 11.6621 11.6623 k = 0.6098-0.0284 0.3835 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0982 -8.0976 0.1272 0.2395 0.7930 0.9300 1.9558 1.9618 7.1979 7.2072 9.2208 9.2861 11.2407 11.2465 11.7607 11.7608 k = 0.6136-0.0394 0.3897 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0942 -8.0936 0.1304 0.2446 0.7835 0.9224 1.9402 1.9462 7.1547 7.1639 9.1721 9.2360 11.3542 11.3601 11.8533 11.8534 k = 0.6174-0.0503 0.3959 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0908 -8.0902 0.1292 0.2422 0.7858 0.9234 1.9255 1.9316 7.1138 7.1230 9.1166 9.1790 11.4663 11.4723 11.9382 11.9388 k = 0.6212-0.0612 0.4021 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0880 -8.0874 0.1241 0.2330 0.7989 0.9324 1.9119 1.9180 7.0754 7.0845 9.0565 9.1172 11.5673 11.5734 12.0145 12.0156 k = 0.6250-0.0722 0.4082 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0860 -8.0854 0.1159 0.2188 0.8212 0.9486 1.8992 1.9055 7.0396 7.0487 8.9932 9.0523 11.6449 11.6510 12.0808 12.0826 k = 0.6250-0.0722 0.4082 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0860 -8.0854 0.1159 0.2188 0.8212 0.9486 1.8992 1.9055 7.0396 7.0487 8.9932 9.0523 11.6449 11.6510 12.0808 12.0826 k = 0.6184-0.0684 0.4190 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0859 -8.0853 0.1165 0.2195 0.8215 0.9492 1.8956 1.9026 7.0451 7.0545 8.9946 9.0537 11.6251 11.6476 12.0044 12.0351 k = 0.6118-0.0646 0.4297 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0856 -8.0850 0.1184 0.2219 0.8226 0.9508 1.8850 1.8939 7.0618 7.0717 8.9988 9.0581 11.5796 11.6231 11.8866 11.9361 k = 0.6053-0.0608 0.4405 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0851 -8.0845 0.1215 0.2258 0.8244 0.9536 1.8680 1.8792 7.0892 7.0999 9.0058 9.0654 11.5120 11.5739 11.7689 11.8332 k = 0.5987-0.0570 0.4512 ( 2814 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0845 -8.0839 0.1259 0.2313 0.8268 0.9573 1.8452 1.8589 7.1269 7.1385 9.0158 9.0759 11.4259 11.4974 11.6626 11.7335 k = 0.5921-0.0532 0.4620 ( 2811 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0837 -8.0831 0.1314 0.2383 0.8297 0.9620 1.8172 1.8334 7.1739 7.1865 9.0291 9.0898 11.3265 11.3968 11.5691 11.6363 k = 0.5855-0.0494 0.4727 ( 2808 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0828 -8.0822 0.1380 0.2467 0.8331 0.9676 1.7848 1.8033 7.2293 7.2428 9.0458 9.1073 11.2191 11.2826 11.4811 11.5394 k = 0.5789-0.0456 0.4835 ( 2808 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0817 -8.0811 0.1455 0.2565 0.8366 0.9740 1.7488 1.7695 7.2918 7.3061 9.0665 9.1288 11.1081 11.1638 11.3926 11.4415 k = 0.5724-0.0418 0.4942 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0805 -8.0799 0.1540 0.2675 0.8403 0.9810 1.7101 1.7327 7.3599 7.3749 9.0915 9.1549 10.9964 11.0451 11.3014 11.3419 k = 0.5658-0.0380 0.5049 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0793 -8.0786 0.1631 0.2798 0.8437 0.9885 1.6698 1.6940 7.4320 7.4472 9.1215 9.1861 10.8861 10.9289 11.2074 11.2409 k = 0.5592-0.0342 0.5157 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0780 -8.0773 0.1728 0.2930 0.8467 0.9962 1.6290 1.6542 7.5060 7.5212 9.1571 9.2232 10.7787 10.8164 11.1114 11.1388 k = 0.5526-0.0304 0.5264 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0766 -8.0760 0.1829 0.3071 0.8488 1.0038 1.5888 1.6146 7.5799 7.5946 9.1992 9.2669 10.6754 10.7087 11.0142 11.0366 k = 0.5461-0.0266 0.5372 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0753 -8.0746 0.1931 0.3217 0.8498 1.0110 1.5504 1.5761 7.6513 7.6652 9.2482 9.3182 10.5773 10.6066 10.9166 10.9353 k = 0.5395-0.0228 0.5479 ( 2795 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0740 -8.0734 0.2031 0.3366 0.8494 1.0175 1.5149 1.5400 7.7180 7.7306 9.3046 9.3775 10.4854 10.5110 10.8197 10.8363 k = 0.5329-0.0190 0.5587 ( 2793 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0728 -8.0722 0.2126 0.3512 0.8474 1.0228 1.4837 1.5073 7.7779 7.7887 9.3682 9.4451 10.4010 10.4226 10.7242 10.7412 k = 0.5263-0.0152 0.5694 ( 2783 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0718 -8.0711 0.2213 0.3651 0.8438 1.0266 1.4577 1.4791 7.8288 7.8377 9.4373 9.5200 10.3258 10.3427 10.6319 10.6518 k = 0.5197-0.0114 0.5801 ( 2785 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0709 -8.0702 0.2287 0.3775 0.8391 1.0288 1.4377 1.4564 7.8695 7.8761 9.5082 9.5993 10.2623 10.2735 10.5453 10.5701 k = 0.5132-0.0076 0.5909 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0702 -8.0695 0.2344 0.3876 0.8340 1.0295 1.4240 1.4397 7.8988 7.9031 9.5734 9.6758 10.2147 10.2200 10.4684 10.4993 k = 0.5066-0.0038 0.6016 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0697 -8.0690 0.2381 0.3943 0.8299 1.0293 1.4164 1.4296 7.9166 7.9188 9.6209 9.7349 10.1857 10.1925 10.4084 10.4459 k = 0.5000 0.0000 0.6124 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0696 -8.0689 0.2394 0.3967 0.8282 1.0290 1.4140 1.4263 7.9226 7.9235 9.6382 9.7574 10.1793 10.1876 10.3819 10.4232 k = 0.5000 0.0000 0.6124 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0696 -8.0689 0.2394 0.3967 0.8282 1.0290 1.4140 1.4263 7.9226 7.9235 9.6382 9.7574 10.1793 10.1876 10.3819 10.4232 k = 0.5000 0.0078 0.6013 ( 2780 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0699 -8.0692 0.2389 0.3962 0.8267 1.0269 1.4178 1.4321 7.9224 7.9252 9.6304 9.7467 10.1667 10.1752 10.4089 10.4476 k = 0.5000 0.0156 0.5903 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0709 -8.0702 0.2373 0.3942 0.8227 1.0214 1.4296 1.4481 7.9232 7.9287 9.6068 9.7151 10.1456 10.1510 10.4731 10.5072 k = 0.5000 0.0234 0.5793 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0726 -8.0719 0.2344 0.3904 0.8178 1.0138 1.4492 1.4722 7.9256 7.9338 9.5678 9.6647 10.1304 10.1350 10.5545 10.5849 k = 0.5000 0.0312 0.5682 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0748 -8.0742 0.2299 0.3839 0.8140 1.0062 1.4757 1.5026 7.9296 7.9404 9.5148 9.5997 10.1229 10.1363 10.6443 10.6719 k = 0.5000 0.0390 0.5572 ( 2784 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0778 -8.0771 0.2235 0.3738 0.8133 1.0003 1.5076 1.5375 7.9353 7.9488 9.4507 9.5248 10.1275 10.1499 10.7384 10.7639 k = 0.5000 0.0468 0.5462 ( 2786 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0813 -8.0806 0.2146 0.3595 0.8177 0.9979 1.5437 1.5757 7.9429 7.9589 9.3785 9.4438 10.1431 10.1733 10.8342 10.8584 k = 0.5000 0.0546 0.5351 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0854 -8.0847 0.2031 0.3407 0.8284 1.0001 1.5829 1.6162 7.9525 7.9711 9.3005 9.3592 10.1681 10.2047 10.9296 10.9531 k = 0.5000 0.0624 0.5241 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3561 -38.3560 -8.0900 -8.0893 0.1888 0.3175 0.8459 1.0078 1.6243 1.6583 7.9642 7.9854 9.2190 9.2726 10.2007 10.2427 11.0225 11.0459 k = 0.5000 0.0702 0.5131 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3560 -38.3560 -8.0951 -8.0944 0.1715 0.2904 0.8703 1.0216 1.6670 1.7013 7.9781 8.0018 9.1351 9.1850 10.2395 10.2862 11.1100 11.1341 k = 0.5000 0.0780 0.5020 ( 2792 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3560 -38.3560 -8.1006 -8.1000 0.1515 0.2603 0.9011 1.0417 1.7105 1.7448 7.9942 8.0206 9.0498 9.0972 10.2835 10.3343 11.1883 11.2141 k = 0.5000 0.0858 0.4910 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3560 -38.3559 -8.1066 -8.1060 0.1291 0.2279 0.9378 1.0680 1.7543 1.7883 8.0124 8.0416 8.9640 9.0098 10.3316 10.3864 11.2520 11.2807 k = 0.5000 0.0936 0.4800 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3560 -38.3559 -8.1130 -8.1123 0.1045 0.1939 0.9800 1.1003 1.7981 1.8315 8.0324 8.0646 8.8785 8.9233 10.3828 10.4415 11.2942 11.3270 k = 0.5000 0.1014 0.4689 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3562 -38.3560 -38.3559 -8.1196 -8.1190 0.0784 0.1589 1.0271 1.1383 1.8415 1.8741 8.0535 8.0891 8.7940 8.8388 10.4360 10.4988 11.3074 11.3453 k = 0.5000 0.1092 0.4579 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3562 -38.3560 -38.3559 -8.1265 -8.1259 0.0509 0.1235 1.0786 1.1814 1.8841 1.9159 8.0746 8.1139 8.7120 8.7575 10.4900 10.5573 11.2869 11.3302 k = 0.5000 0.1170 0.4469 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3562 -38.3559 -38.3559 -8.1337 -8.1331 0.0227 0.0880 1.1340 1.2293 1.9259 1.9567 8.0933 8.1367 8.6351 8.6818 10.5428 10.6157 11.2343 11.2827 k = 0.5000 0.1248 0.4358 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3562 -38.3559 -38.3559 -8.1410 -8.1404 -0.0060 0.0528 1.1930 1.2815 1.9666 1.9964 8.1056 8.1528 8.5681 8.6158 10.5919 10.6718 11.1576 11.2109 k = 0.5000 0.1326 0.4248 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3562 -38.3559 -38.3559 -8.1483 -8.1478 -0.0348 0.0182 1.2550 1.3374 2.0061 2.0347 8.1053 8.1535 8.5197 8.5658 10.6320 10.7205 11.0696 11.1281 k = 0.5000 0.1404 0.4138 ( 2784 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3562 -38.3559 -38.3558 -8.1558 -8.1552 -0.0634 -0.0156 1.3198 1.3965 2.0442 2.0716 8.0849 8.1293 8.4997 8.5391 10.6533 10.7475 10.9917 11.0518 k = 0.5000 0.1482 0.4027 ( 2784 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3562 -38.3559 -38.3558 -8.1632 -8.1627 -0.0915 -0.0484 1.3867 1.4584 2.0808 2.1069 8.0415 8.0783 8.5098 8.5388 10.6398 10.7207 10.9607 11.0033 k = 0.5000 0.1560 0.3917 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3563 -38.3559 -38.3558 -8.1706 -8.1701 -0.1190 -0.0801 1.4555 1.5225 2.1159 2.1407 7.9786 8.0083 8.5425 8.5614 10.5843 10.6399 10.9798 10.9930 k = 0.5000 0.1638 0.3807 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3559 -38.3558 -8.1778 -8.1774 -0.1456 -0.1105 1.5255 1.5883 2.1495 2.1729 7.9025 7.9273 8.5897 8.6009 10.5010 10.5396 11.0084 11.0164 k = 0.5000 0.1716 0.3696 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3563 -38.3558 -38.3558 -8.1849 -8.1845 -0.1711 -0.1395 1.5963 1.6551 2.1815 2.2035 7.8186 7.8403 8.6467 8.6522 10.4070 10.4360 11.0340 11.0540 k = 0.5000 0.1794 0.3586 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.1918 -8.1914 -0.1955 -0.1670 1.6672 1.7223 2.2120 2.2326 7.7302 7.7500 8.7106 8.7122 10.3114 10.3348 11.0603 11.0875 k = 0.5000 0.1872 0.3476 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3558 -38.3558 -8.1984 -8.1980 -0.2185 -0.1930 1.7377 1.7891 2.2411 2.2601 7.6398 7.6583 8.7785 8.7803 10.2188 10.2384 11.0823 11.1140 k = 0.5000 0.1951 0.3365 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3558 -38.3558 -8.2047 -8.2044 -0.2401 -0.2173 1.8071 1.8549 2.2688 2.2863 7.5490 7.5665 8.8502 8.8542 10.1313 10.1482 11.0973 11.1315 k = 0.5000 0.2029 0.3255 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3563 -38.3558 -38.3558 -8.2107 -8.2104 -0.2603 -0.2399 1.8744 1.9187 2.2954 2.3112 7.4591 7.4757 8.9260 8.9317 10.0502 10.0649 11.1036 11.1390 k = 0.5000 0.2107 0.3145 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.2163 -8.2160 -0.2788 -0.2608 1.9389 1.9796 2.3210 2.3350 7.3716 7.3873 9.0049 9.0120 9.9760 9.9888 11.1003 11.1358 k = 0.5000 0.2185 0.3034 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3564 -38.3558 -38.3558 -8.2215 -8.2212 -0.2957 -0.2798 1.9996 2.0365 2.3459 2.3580 7.2874 7.3022 9.0860 9.0940 9.9090 9.9201 11.0870 11.1217 k = 0.5000 0.2263 0.2924 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3565 -38.3564 -38.3558 -38.3558 -8.2262 -8.2259 -0.3109 -0.2971 2.0555 2.0884 2.3702 2.3803 7.2080 7.2216 9.1682 9.1769 9.8494 9.8590 11.0641 11.0974 k = 0.5000 0.2341 0.2814 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3558 -38.3558 -8.2304 -8.2302 -0.3243 -0.3124 2.1056 2.1343 2.3942 2.4021 7.1344 7.1468 9.2502 9.2594 9.7972 9.8053 11.0328 11.0640 k = 0.5000 0.2419 0.2703 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2341 -8.2339 -0.3359 -0.3259 2.1492 2.1734 2.4176 2.4234 7.0678 7.0788 9.3306 9.3399 9.7522 9.7591 10.9949 11.0234 k = 0.5000 0.2497 0.2593 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2373 -8.2371 -0.3457 -0.3374 2.1858 2.2054 2.4401 2.4439 7.0093 7.0188 9.4073 9.4164 9.7146 9.7202 10.9530 10.9782 k = 0.5000 0.2575 0.2483 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2399 -8.2398 -0.3536 -0.3471 2.2151 2.2303 2.4608 2.4629 6.9599 6.9678 9.4777 9.4862 9.6840 9.6884 10.9104 10.9317 k = 0.5000 0.2653 0.2372 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2420 -8.2419 -0.3596 -0.3547 2.2375 2.2485 2.4785 2.4794 6.9208 6.9267 9.5388 9.5462 9.6605 9.6638 10.8709 10.8878 k = 0.5000 0.2731 0.2262 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2435 -8.2434 -0.3637 -0.3604 2.2534 2.2605 2.4920 2.4923 6.8925 6.8965 9.5869 9.5925 9.6442 9.6464 10.8390 10.8507 k = 0.5000 0.2809 0.2152 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2443 -8.2443 -0.3658 -0.3642 2.2634 2.2668 2.5005 2.5006 6.8757 6.8777 9.6173 9.6205 9.6358 9.6368 10.8189 10.8250 k = 0.5000 0.2887 0.2041 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2446 -8.2446 -0.3660 -0.3660 2.2678 2.2678 2.5034 2.5034 6.8707 6.8707 9.6259 9.6259 9.6365 9.6365 10.8139 10.8139 k = 0.5000 0.2887 0.2041 ( 2788 PWs) bands (ev): -71.7017 -71.7017 -38.6440 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2446 -8.2446 -0.3660 -0.3660 2.2678 2.2678 2.5034 2.5034 6.8707 6.8707 9.6259 9.6259 9.6365 9.6365 10.8139 10.8139 k = 0.4962 0.2865 0.2165 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6440 -38.3564 -38.3564 -38.3557 -38.3557 -8.2444 -8.2443 -0.3658 -0.3643 2.2636 2.2669 2.5007 2.5007 6.8754 6.8773 9.6179 9.6209 9.6359 9.6365 10.8185 10.8244 k = 0.4924 0.2843 0.2289 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2435 -8.2435 -0.3638 -0.3607 2.2541 2.2610 2.4927 2.4929 6.8912 6.8951 9.5893 9.5945 9.6443 9.6448 10.8374 10.8489 k = 0.4886 0.2821 0.2412 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2421 -8.2420 -0.3600 -0.3553 2.2391 2.2497 2.4800 2.4806 6.9178 6.9237 9.5440 9.5506 9.6601 9.6605 10.8677 10.8842 k = 0.4848 0.2799 0.2536 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2402 -8.2401 -0.3544 -0.3480 2.2180 2.2327 2.4633 2.4647 6.9548 6.9624 9.4863 9.4938 9.6825 9.6828 10.9055 10.9264 k = 0.4811 0.2777 0.2660 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2377 -8.2376 -0.3470 -0.3390 2.1904 2.2092 2.4440 2.4464 7.0014 7.0106 9.4197 9.4276 9.7112 9.7114 10.9468 10.9715 k = 0.4773 0.2756 0.2784 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2347 -8.2345 -0.3378 -0.3280 2.1559 2.1789 2.4231 2.4266 7.0565 7.0672 9.3475 9.3553 9.7461 9.7463 10.9880 11.0160 k = 0.4735 0.2734 0.2907 ( 2807 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2312 -8.2310 -0.3268 -0.3153 2.1144 2.1416 2.4015 2.4061 7.1192 7.1311 9.2725 9.2799 9.7871 9.7873 11.0258 11.0567 k = 0.4697 0.2712 0.3031 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3564 -38.3564 -38.3557 -38.3557 -8.2272 -8.2270 -0.3142 -0.3008 2.0663 2.0975 2.3799 2.3855 7.1879 7.2009 9.1972 9.2037 9.8341 9.8343 11.0580 11.0913 k = 0.4659 0.2690 0.3155 ( 2807 PWs) bands (ev): -71.7017 -71.7017 -38.6441 -38.6441 -38.3565 -38.3564 -38.3558 -38.3558 -8.2227 -8.2225 -0.2999 -0.2845 2.0123 2.0471 2.3586 2.3648 7.2611 7.2748 9.1235 9.1289 9.8869 9.8872 11.0826 11.1178 k = 0.4621 0.2668 0.3278 ( 2811 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3564 -38.3558 -38.3558 -8.2178 -8.2175 -0.2839 -0.2665 1.9530 1.9912 2.3376 2.3442 7.3369 7.3509 9.0540 9.0577 9.9454 9.9457 11.0984 11.1351 k = 0.4583 0.2646 0.3402 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.2125 -8.2122 -0.2664 -0.2468 1.8894 1.9308 2.3167 2.3235 7.4129 7.4269 8.9908 8.9924 10.0095 10.0098 11.1047 11.1424 k = 0.4545 0.2624 0.3526 ( 2809 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.2069 -8.2065 -0.2474 -0.2254 1.8223 1.8669 2.2960 2.3028 7.4863 7.4996 8.9357 8.9368 10.0789 10.0792 11.1016 11.1396 k = 0.4508 0.2602 0.3649 ( 2805 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.2009 -8.2005 -0.2270 -0.2024 1.7525 1.8002 2.2751 2.2820 7.5537 7.5657 8.8906 8.8951 10.1534 10.1537 11.0894 11.1272 k = 0.4470 0.2581 0.3773 ( 2799 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3558 -38.3558 -8.1946 -8.1942 -0.2052 -0.1779 1.6808 1.7317 2.2542 2.2610 7.6112 7.6211 8.8603 8.8691 10.2329 10.2332 11.0690 11.1061 k = 0.4432 0.2559 0.3897 ( 2797 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3563 -38.3558 -38.3558 -8.1880 -8.1876 -0.1822 -0.1519 1.6077 1.6620 2.2332 2.2399 7.6550 7.6622 8.8481 8.8619 10.3169 10.3173 11.0417 11.0775 k = 0.4394 0.2537 0.4021 ( 2792 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3558 -38.3558 -8.1813 -8.1808 -0.1581 -0.1245 1.5340 1.5918 2.2121 2.2187 7.6821 7.6863 8.8558 8.8753 10.4053 10.4058 11.0092 11.0431 k = 0.4356 0.2515 0.4144 ( 2790 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3558 -38.3558 -8.1743 -8.1739 -0.1330 -0.0958 1.4603 1.5219 2.1908 2.1973 7.6914 7.6925 8.8836 8.9090 10.4976 10.4983 10.9734 11.0047 k = 0.4318 0.2493 0.4268 ( 2791 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6440 -38.3564 -38.3563 -38.3559 -38.3558 -8.1673 -8.1668 -0.1071 -0.0659 1.3870 1.4527 2.1696 2.1760 7.6824 7.6840 8.9289 8.9600 10.5935 10.5944 10.9368 10.9648 k = 0.4280 0.2471 0.4392 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3559 -38.3559 -8.1602 -8.1597 -0.0807 -0.0350 1.3147 1.3850 2.1484 2.1546 7.6587 7.6626 8.9872 9.0239 10.6917 10.6934 10.9026 10.9263 k = 0.4242 0.2449 0.4515 ( 2789 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3564 -38.3563 -38.3559 -38.3559 -8.1531 -8.1526 -0.0540 -0.0033 1.2439 1.3192 2.1273 2.1335 7.6248 7.6303 9.0529 9.0951 10.7874 10.7923 10.8784 10.8948 k = 0.4205 0.2427 0.4639 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6441 -38.3565 -38.3563 -38.3559 -38.3559 -8.1460 -8.1455 -0.0272 0.0289 1.1752 1.2561 2.1064 2.1125 7.5837 7.5905 9.1201 9.1676 10.8300 10.8475 10.9169 10.9177 k = 0.4167 0.2406 0.4763 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1391 -8.1385 -0.0009 0.0614 1.1091 1.1962 2.0858 2.0918 7.5379 7.5455 9.1829 9.2355 10.8253 10.8383 11.0167 11.0179 k = 0.4129 0.2384 0.4887 ( 2797 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1323 -8.1317 0.0247 0.0938 1.0463 1.1402 2.0655 2.0715 7.4893 7.4975 9.2361 9.2934 10.8304 10.8382 11.1245 11.1253 k = 0.4091 0.2362 0.5010 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1257 -8.1251 0.0489 0.1255 0.9875 1.0889 2.0457 2.0516 7.4394 7.4480 9.2751 9.3364 10.8530 10.8563 11.2339 11.2345 k = 0.4053 0.2340 0.5134 ( 2796 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3559 -8.1194 -8.1188 0.0712 0.1557 0.9336 1.0430 2.0264 2.0323 7.3891 7.3979 9.2970 9.3613 10.8954 10.8959 11.3435 11.3440 k = 0.4015 0.2318 0.5258 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3560 -8.1135 -8.1129 0.0908 0.1835 0.8858 1.0034 2.0076 2.0135 7.3393 7.3483 9.3010 9.3671 10.9560 10.9592 11.4521 11.4526 k = 0.3977 0.2296 0.5381 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3560 -8.1079 -8.1073 0.1071 0.2077 0.8454 0.9709 1.9896 1.9955 7.2906 7.2997 9.2880 9.3547 11.0364 11.0411 11.5588 11.5591 k = 0.3939 0.2274 0.5505 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3560 -38.3560 -8.1028 -8.1022 0.1194 0.2269 0.8140 0.9462 1.9723 1.9782 7.2433 7.2525 9.2603 9.3267 11.1328 11.1384 11.6621 11.6623 k = 0.3902 0.2253 0.5629 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0982 -8.0976 0.1272 0.2395 0.7930 0.9300 1.9558 1.9618 7.1979 7.2072 9.2208 9.2861 11.2407 11.2465 11.7607 11.7608 k = 0.3864 0.2231 0.5753 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0942 -8.0936 0.1304 0.2446 0.7835 0.9224 1.9402 1.9462 7.1547 7.1639 9.1721 9.2360 11.3542 11.3601 11.8533 11.8534 k = 0.3826 0.2209 0.5876 ( 2800 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0908 -8.0902 0.1292 0.2422 0.7858 0.9234 1.9255 1.9316 7.1138 7.1230 9.1166 9.1790 11.4663 11.4723 11.9382 11.9388 k = 0.3788 0.2187 0.6000 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6441 -38.3565 -38.3563 -38.3561 -38.3560 -8.0880 -8.0874 0.1241 0.2330 0.7989 0.9324 1.9119 1.9180 7.0754 7.0845 9.0565 9.1172 11.5673 11.5734 12.0145 12.0156 k = 0.3750 0.2165 0.6124 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0860 -8.0854 0.1159 0.2188 0.8212 0.9486 1.8992 1.9055 7.0396 7.0487 8.9932 9.0523 11.6449 11.6510 12.0808 12.0826 k = 0.6250-0.0722 0.4082 ( 2810 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0860 -8.0854 0.1159 0.2188 0.8212 0.9486 1.8992 1.9055 7.0396 7.0487 8.9932 9.0523 11.6449 11.6510 12.0808 12.0826 k = 0.6184-0.0836 0.4082 ( 2808 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0833 -8.0828 0.0986 0.1904 0.8689 0.9852 1.8787 1.8852 6.9801 6.9891 8.8790 8.9351 11.7529 11.7581 12.1879 12.1906 k = 0.6118-0.0950 0.4082 ( 2816 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3566 -38.3563 -38.3561 -38.3560 -8.0811 -8.0806 0.0803 0.1619 0.9202 1.0262 1.8592 1.8658 6.9213 6.9301 8.7615 8.8145 11.8615 11.8649 12.2968 12.3005 k = 0.6053-0.1064 0.4082 ( 2814 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3563 -38.3561 -38.3560 -8.0793 -8.0787 0.0613 0.1338 0.9741 1.0709 1.8406 1.8475 6.8632 6.8716 8.6429 8.6928 11.9704 11.9713 12.4072 12.4117 k = 0.5987-0.1177 0.4082 ( 2816 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3566 -38.3564 -38.3561 -38.3560 -8.0778 -8.0773 0.0422 0.1065 1.0299 1.1184 1.8232 1.8303 6.8056 6.8136 8.5254 8.5722 12.0769 12.0791 12.5189 12.5238 k = 0.5921-0.1291 0.4082 ( 2816 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3566 -38.3564 -38.3561 -38.3560 -8.0766 -8.0761 0.0232 0.0802 1.0868 1.1677 1.8070 1.8143 6.7485 6.7561 8.4108 8.4545 12.1814 12.1870 12.6316 12.6363 k = 0.5855-0.1405 0.4082 ( 2820 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3566 -38.3564 -38.3561 -38.3560 -8.0757 -8.0753 0.0047 0.0552 1.1441 1.2182 1.7921 1.7997 6.6920 6.6990 8.3006 8.3412 12.2845 12.2937 12.7450 12.7485 k = 0.5789-0.1519 0.4082 ( 2812 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0751 -8.0746 -0.0131 0.0316 1.2010 1.2689 1.7786 1.7865 6.6361 6.6424 8.1961 8.2335 12.3857 12.3984 12.8588 12.8602 k = 0.5724-0.1633 0.4082 ( 2806 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0746 -8.0742 -0.0299 0.0094 1.2568 1.3189 1.7668 1.7749 6.5811 6.5867 8.0983 8.1326 12.4847 12.5007 12.9709 12.9724 k = 0.5658-0.1747 0.4082 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0743 -8.0739 -0.0456 -0.0111 1.3105 1.3672 1.7568 1.7651 6.5273 6.5321 8.0082 8.0392 12.5807 12.5996 13.0802 13.0849 k = 0.5592-0.1861 0.4082 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0741 -8.0738 -0.0600 -0.0299 1.3614 1.4127 1.7489 1.7573 6.4751 6.4791 7.9263 7.9541 12.6730 12.6943 13.1873 13.1952 k = 0.5526-0.1975 0.4082 ( 2802 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0741 -8.0738 -0.0730 -0.0470 1.4084 1.4544 1.7436 1.7517 6.4251 6.4283 7.8530 7.8776 12.7610 12.7838 13.2913 13.3021 k = 0.5461-0.2089 0.4082 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0741 -8.0738 -0.0845 -0.0623 1.4505 1.4910 1.7411 1.7487 6.3780 6.3805 7.7887 7.8101 12.8435 12.8670 13.3908 13.4039 k = 0.5395-0.2203 0.4082 ( 2804 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0741 -8.0739 -0.0945 -0.0759 1.4868 1.5215 1.7419 1.7485 6.3347 6.3366 7.7335 7.7516 12.9194 12.9426 13.4841 13.4989 k = 0.5329-0.2317 0.4082 ( 2798 PWs) bands (ev): -71.7017 -71.7017 -38.6443 -38.6442 -38.3565 -38.3564 -38.3560 -38.3560 -8.0742 -8.0740 -0.1028 -0.0876 1.5167 1.5452 1.7459 1.7510 6.2961 6.2974 7.6872 7.7022 12.9876 13.0094 13.5695 13.5849 k = 0.5263-0.2431 0.4082 ( 2794 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3565 -38.3564 -38.3560 -38.3559 -8.0743 -8.0741 -0.1094 -0.0974 1.5399 1.5620 1.7523 1.7557 6.2630 6.2638 7.6499 7.6618 13.0467 13.0660 13.6447 13.6595 k = 0.5197-0.2545 0.4082 ( 2784 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3565 -38.3564 -38.3559 -38.3559 -8.0744 -8.0743 -0.1143 -0.1054 1.5569 1.5728 1.7598 1.7617 6.2362 6.2367 7.6214 7.6303 13.0953 13.1109 13.7074 13.7202 k = 0.5132-0.2659 0.4082 ( 2784 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0744 -8.0744 -0.1174 -0.1115 1.5686 1.5788 1.7666 1.7674 6.2165 6.2168 7.6016 7.6075 13.1320 13.1431 13.7551 13.7647 k = 0.5066-0.2773 0.4082 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0745 -8.0744 -0.1187 -0.1158 1.5760 1.5810 1.7713 1.7716 6.2045 6.2046 7.5903 7.5932 13.1558 13.1615 13.7860 13.7911 k = 0.5000-0.2887 0.4082 ( 2778 PWs) bands (ev): -71.7017 -71.7017 -38.6442 -38.6442 -38.3564 -38.3564 -38.3559 -38.3559 -8.0745 -8.0745 -0.1182 -0.1182 1.5800 1.5800 1.7730 1.7730 6.2005 6.2005 7.5875 7.5875 13.1658 13.1658 13.7982 13.7982 Writing output data file MgSe.save init_run : 1.77s CPU 11.78s WALL ( 1 calls) electrons : 155.09s CPU 159.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.13s WALL ( 1 calls) potinit : 0.24s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 155.07s CPU 159.05s WALL ( 1 calls) v_of_rho : 0.10s CPU 1.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.10s CPU 0.59s WALL ( 1 calls) newd : 0.29s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 352 calls) cegterg : 93.96s CPU 94.85s WALL ( 449 calls) Called by sum_band: Called by *egterg: h_psi : 56.06s CPU 58.95s WALL ( 8133 calls) s_psi : 0.67s CPU 1.27s WALL ( 8133 calls) g_psi : 0.10s CPU 0.18s WALL ( 7332 calls) cdiaghg : 24.53s CPU 23.46s WALL ( 7684 calls) cegterg:over : 7.94s CPU 6.57s WALL ( 7332 calls) cegterg:upda : 0.60s CPU 1.65s WALL ( 7332 calls) cegterg:last : 0.78s CPU 1.32s WALL ( 1505 calls) Called by h_psi: h_psi:vloc : 50.80s CPU 54.38s WALL ( 8133 calls) h_psi:vnl : 5.21s CPU 4.41s WALL ( 8133 calls) add_vuspsi : 0.32s CPU 0.98s WALL ( 8133 calls) General routines calbec : 4.87s CPU 3.32s WALL ( 8133 calls) fft : 0.16s CPU 1.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 47.71s CPU 50.62s WALL ( 417264 calls) interpolate : 0.01s CPU 0.03s WALL ( 4 calls) davcio : 0.02s CPU 1.90s WALL ( 704 calls) Parallel routines fft_scatter : 32.57s CPU 34.45s WALL ( 417287 calls) PWSCF : 3m13.00s CPU 5m44.49s WALL This run was terminated on: 22:19:56 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=