Program PWSCF v.5.1.1 starts on 27Aug2015 at 17:37: 0 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: ./GaSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 22 16 4 477 289 45 Max 23 17 5 480 303 50 Sum 1069 769 235 22995 14211 2277 bravais-lattice index = 14 lattice parameter (alat) = 7.9920 a.u. unit-cell volume = 360.9590 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.992040 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Ga 13.00 69.72300 Ga( 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= 353 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028329 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028329 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028329 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028329 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028329 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028329 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028329 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028329 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028329 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028329 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028329 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028329 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028329 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028329 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028329 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028329 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028329 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028329 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028329 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028329 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028329 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028329 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028329 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028329 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028329 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028329 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028329 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028329 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028329 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028329 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028329 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028329 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028329 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028329 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028329 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028329 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028329 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028329 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028329 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028329 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028329 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028329 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028329 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028329 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028329 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028329 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028329 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028329 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028329 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028329 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028329 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028329 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028329 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028329 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028329 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028329 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028329 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028329 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028329 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028329 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028329 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028329 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028329 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028329 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028329 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028329 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028329 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028329 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028329 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028329 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028329 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028329 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028329 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028329 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028329 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028329 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028329 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028329 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028329 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028329 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028329 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028329 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028329 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028329 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028329 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028329 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028329 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028329 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028329 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028329 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028329 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028329 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028329 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028329 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028329 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028329 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028329 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028329 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028329 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028329 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028329 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028329 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028329 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028329 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028329 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028329 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028329 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028329 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028329 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028329 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028329 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028329 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028329 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028329 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028329 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028329 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028329 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028329 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028329 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028329 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028329 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028329 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028329 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028329 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028329 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028329 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028329 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028329 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028329 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028329 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028329 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028329 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028329 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028329 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028329 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028329 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028329 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028329 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028329 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028329 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028329 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028329 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028329 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028329 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028329 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028329 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028329 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028329 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028329 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028329 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028329 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028329 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028329 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028329 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028329 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028329 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028329 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028329 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028329 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028329 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028329 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028329 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028329 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028329 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028329 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028329 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028329 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028329 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028329 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028329 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028329 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028329 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028329 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028329 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028329 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028329 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028329 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028329 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028329 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028329 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028329 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028329 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028329 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028329 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028329 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028329 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028329 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028329 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028329 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028329 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028329 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028329 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028329 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028329 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028329 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028329 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028329 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028329 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028329 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028329 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028329 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028329 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028329 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028329 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028329 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028329 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028329 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028329 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028329 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028329 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028329 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028329 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028329 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028329 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028329 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028329 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028329 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028329 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028329 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028329 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028329 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028329 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028329 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028329 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028329 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028329 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028329 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028329 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028329 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028329 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028329 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028329 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028329 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028329 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028329 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028329 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028329 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028329 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028329 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028329 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028329 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028329 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028329 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028329 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028329 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028329 k( 262) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028329 k( 263) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028329 k( 264) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028329 k( 265) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028329 k( 266) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028329 k( 267) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028329 k( 268) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028329 k( 269) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028329 k( 270) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028329 k( 271) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028329 k( 272) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028329 k( 273) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028329 k( 274) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028329 k( 275) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028329 k( 276) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028329 k( 277) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028329 k( 278) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028329 k( 279) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028329 k( 280) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028329 k( 281) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028329 k( 282) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028329 k( 283) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028329 k( 284) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028329 k( 285) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028329 k( 286) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028329 k( 287) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028329 k( 288) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028329 k( 289) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028329 k( 290) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028329 k( 291) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028329 k( 292) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028329 k( 293) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028329 k( 294) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028329 k( 295) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028329 k( 296) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028329 k( 297) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028329 k( 298) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028329 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028329 k( 301) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028329 k( 302) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028329 k( 303) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028329 k( 304) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028329 k( 305) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028329 k( 306) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028329 k( 307) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028329 k( 308) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028329 k( 309) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028329 k( 310) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028329 k( 311) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028329 k( 312) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028329 k( 313) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028329 k( 314) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028329 k( 315) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028329 k( 316) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028329 k( 317) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028329 k( 318) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028329 k( 319) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028329 k( 320) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028329 k( 321) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028329 k( 322) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028329 k( 323) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028329 k( 324) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028329 k( 325) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028329 k( 326) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028329 k( 327) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028329 k( 328) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028329 k( 329) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028329 k( 330) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028329 k( 331) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028329 k( 332) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028329 k( 333) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028329 k( 334) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028329 k( 335) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028329 k( 336) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028329 k( 337) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028329 k( 338) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028329 k( 339) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028329 k( 340) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028329 k( 341) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028329 k( 342) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028329 k( 343) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028329 k( 344) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028329 k( 345) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028329 k( 346) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028329 k( 347) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028329 k( 348) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028329 k( 349) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028329 k( 350) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028329 k( 351) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028329 k( 352) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028329 k( 353) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028329 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028329 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028329 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028329 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028329 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028329 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028329 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028329 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028329 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028329 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028329 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028329 k( 13) = ( 0.1132076 0.0000000 0.1132076), wk = 0.0028329 k( 14) = ( 0.1226415 0.0000000 0.1226415), wk = 0.0028329 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028329 k( 16) = ( 0.1415094 0.0000000 0.1415094), wk = 0.0028329 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028329 k( 18) = ( 0.1603774 0.0000000 0.1603774), wk = 0.0028329 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028329 k( 20) = ( 0.1792453 0.0000000 0.1792453), wk = 0.0028329 k( 21) = ( 0.1886792 0.0000000 0.1886793), wk = 0.0028329 k( 22) = ( 0.1981132 0.0000000 0.1981132), wk = 0.0028329 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028329 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028329 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028329 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028329 k( 27) = ( 0.2452830 0.0000000 0.2452830), wk = 0.0028329 k( 28) = ( 0.2547170 0.0000000 0.2547170), wk = 0.0028329 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028329 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028329 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028329 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028329 k( 33) = ( 0.3018868 0.0000000 0.3018868), wk = 0.0028329 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028329 k( 35) = ( 0.3207547 0.0000000 0.3207547), wk = 0.0028329 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028329 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028329 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028329 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028329 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028329 k( 41) = ( 0.3773585 0.0000000 0.3773585), wk = 0.0028329 k( 42) = ( 0.3867925 0.0000000 0.3867925), wk = 0.0028329 k( 43) = ( 0.3962264 0.0000000 0.3962264), wk = 0.0028329 k( 44) = ( 0.4056604 0.0000000 0.4056604), wk = 0.0028329 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028329 k( 46) = ( 0.4245283 0.0000000 0.4245283), wk = 0.0028329 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028329 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028329 k( 49) = ( 0.4528302 0.0000000 0.4528302), wk = 0.0028329 k( 50) = ( 0.4622641 0.0000000 0.4622641), wk = 0.0028329 k( 51) = ( 0.4716981 0.0000000 0.4716981), wk = 0.0028329 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028329 k( 53) = ( 0.4905660 0.0000000 0.4905660), wk = 0.0028329 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028329 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028329 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028329 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028329 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028329 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028329 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028329 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028329 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028329 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028329 k( 66) = ( 0.5000000 0.1018519 0.6018518), wk = 0.0028329 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028329 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028329 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028329 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028329 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028329 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028329 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028329 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028329 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028329 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028329 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028329 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028329 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028329 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028329 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028329 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028329 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028329 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028329 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028329 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028329 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028329 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028329 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028329 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028329 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028329 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028329 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028329 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028329 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028329 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028329 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028329 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028329 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028329 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028329 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028329 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028329 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028329 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028329 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028329 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028329 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028329 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028329 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028329 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028329 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028329 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028329 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028329 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028329 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028329 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028329 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028329 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028329 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028329 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028329 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028329 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028329 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028329 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028329 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028329 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028329 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028329 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028329 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028329 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028329 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028329 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028329 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028329 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028329 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028329 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028329 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028329 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028329 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028329 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028329 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028329 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028329 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028329 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028329 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028329 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028329 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028329 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028329 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028329 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028329 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028329 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028329 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028329 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028329 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028329 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028329 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028329 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028329 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028329 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028329 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028329 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028329 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028329 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028329 k( 170) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0028329 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028329 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028329 k( 173) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0028329 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028329 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028329 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028329 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028329 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028329 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028329 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028329 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028329 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028329 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028329 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028329 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028329 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028329 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028329 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028329 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028329 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028329 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028329 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028329 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028329 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028329 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028329 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028329 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028329 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028329 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028329 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028329 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028329 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028329 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028329 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028329 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028329 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028329 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028329 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028329 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028329 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028329 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028329 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028329 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028329 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028329 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028329 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028329 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028329 k( 220) = ( 0.5492424 0.4015152 0.5492424), wk = 0.0028329 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028329 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028329 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028329 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028329 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028329 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028329 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028329 k( 228) = ( 0.5795455 0.3409091 0.5795454), wk = 0.0028329 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028329 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028329 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028329 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028329 k( 233) = ( 0.5984848 0.3030303 0.5984849), wk = 0.0028329 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028329 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028329 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028329 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028329 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028329 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028329 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028329 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028329 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028329 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028329 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028329 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028329 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028329 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028329 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028329 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028329 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028329 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028329 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028329 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028329 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028329 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028329 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028329 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028329 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028329 k( 262) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028329 k( 263) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028329 k( 264) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028329 k( 265) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028329 k( 266) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028329 k( 267) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028329 k( 268) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028329 k( 269) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028329 k( 270) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028329 k( 271) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028329 k( 272) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028329 k( 273) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028329 k( 274) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028329 k( 275) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028329 k( 276) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028329 k( 277) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028329 k( 278) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028329 k( 279) = ( 0.5000000 0.3684211 0.6315789), wk = 0.0028329 k( 280) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028329 k( 281) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028329 k( 282) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028329 k( 283) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028329 k( 284) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028329 k( 285) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028329 k( 286) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028329 k( 287) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028329 k( 288) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028329 k( 289) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028329 k( 290) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028329 k( 291) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028329 k( 292) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028329 k( 293) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028329 k( 294) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028329 k( 295) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028329 k( 296) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028329 k( 297) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028329 k( 298) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028329 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028329 k( 301) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028329 k( 302) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028329 k( 303) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028329 k( 304) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028329 k( 305) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028329 k( 306) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028329 k( 307) = ( 0.4734849 0.4734848 0.5530303), wk = 0.0028329 k( 308) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028329 k( 309) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028329 k( 310) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028329 k( 311) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028329 k( 312) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028329 k( 313) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028329 k( 314) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028329 k( 315) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028329 k( 316) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028329 k( 317) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028329 k( 318) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028329 k( 319) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028329 k( 320) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028329 k( 321) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028329 k( 322) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028329 k( 323) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028329 k( 324) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028329 k( 325) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028329 k( 326) = ( 0.4015151 0.4015152 0.6969697), wk = 0.0028329 k( 327) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028329 k( 328) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028329 k( 329) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028329 k( 330) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028329 k( 331) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028329 k( 332) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028329 k( 333) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028329 k( 334) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028329 k( 335) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028329 k( 336) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028329 k( 337) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028329 k( 338) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028329 k( 339) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028329 k( 340) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028329 k( 341) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028329 k( 342) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028329 k( 343) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028329 k( 344) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028329 k( 345) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028329 k( 346) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028329 k( 347) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028329 k( 348) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028329 k( 349) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028329 k( 350) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028329 k( 351) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028329 k( 352) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028329 k( 353) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028329 Dense grid: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14211 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.04 Mb ( 37, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./GaSb.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.4 secs Computing kpt #: 2 total cpu time spent up to now is 41.8 secs Computing kpt #: 3 total cpu time spent up to now is 42.0 secs Computing kpt #: 4 total cpu time spent up to now is 42.3 secs Computing kpt #: 5 total cpu time spent up to now is 42.6 secs Computing kpt #: 6 total cpu time spent up to now is 42.9 secs Computing kpt #: 7 total cpu time spent up to now is 43.1 secs Computing kpt #: 8 total cpu time spent up to now is 43.4 secs Computing kpt #: 9 total cpu time spent up to now is 43.6 secs Computing kpt #: 10 total cpu time spent up to now is 43.9 secs Computing kpt #: 11 total cpu time spent up to now is 44.2 secs Computing kpt #: 12 total cpu time spent up to now is 44.4 secs Computing kpt #: 13 total cpu time spent up to now is 44.7 secs Computing kpt #: 14 total cpu time spent up to now is 45.0 secs Computing kpt #: 15 total cpu time spent up to now is 45.2 secs Computing kpt #: 16 total cpu time spent up to now is 45.5 secs Computing kpt #: 17 total cpu time spent up to now is 45.8 secs Computing kpt #: 18 total cpu time spent up to now is 46.1 secs Computing kpt #: 19 total cpu time spent up to now is 46.3 secs Computing kpt #: 20 total cpu time spent up to now is 46.6 secs Computing kpt #: 21 total cpu time spent up to now is 46.9 secs Computing kpt #: 22 total cpu time spent up to now is 47.2 secs Computing kpt #: 23 total cpu time spent up to now is 47.5 secs Computing kpt #: 24 total cpu time spent up to now is 47.8 secs Computing kpt #: 25 total cpu time spent up to now is 48.0 secs Computing kpt #: 26 total cpu time spent up to now is 48.3 secs Computing kpt #: 27 total cpu time spent up to now is 48.6 secs Computing kpt #: 28 total cpu time spent up to now is 48.8 secs Computing kpt #: 29 total cpu time spent up to now is 49.1 secs Computing kpt #: 30 total cpu time spent up to now is 49.3 secs Computing kpt #: 31 total cpu time spent up to now is 49.6 secs Computing kpt #: 32 total cpu time spent up to now is 49.9 secs Computing kpt #: 33 total cpu time spent up to now is 50.1 secs Computing kpt #: 34 total cpu time spent up to now is 50.4 secs Computing kpt #: 35 total cpu time spent up to now is 50.7 secs Computing kpt #: 36 total cpu time spent up to now is 51.0 secs Computing kpt #: 37 total cpu time spent up to now is 51.5 secs Computing kpt #: 38 total cpu time spent up to now is 51.9 secs Computing kpt #: 39 total cpu time spent up to now is 52.2 secs Computing kpt #: 40 total cpu time spent up to now is 52.5 secs Computing kpt #: 41 total cpu time spent up to now is 52.9 secs Computing kpt #: 42 total cpu time spent up to now is 53.2 secs Computing kpt #: 43 total cpu time spent up to now is 53.5 secs Computing kpt #: 44 total cpu time spent up to now is 54.0 secs Computing kpt #: 45 total cpu time spent up to now is 54.4 secs Computing kpt #: 46 total cpu time spent up to now is 54.8 secs Computing kpt #: 47 total cpu time spent up to now is 55.2 secs Computing kpt #: 48 total cpu time spent up to now is 55.5 secs Computing kpt #: 49 total cpu time spent up to now is 55.8 secs Computing kpt #: 50 total cpu time spent up to now is 56.2 secs Computing kpt #: 51 total cpu time spent up to now is 56.5 secs Computing kpt #: 52 total cpu time spent up to now is 56.8 secs Computing kpt #: 53 total cpu time spent up to now is 57.2 secs Computing kpt #: 54 total cpu time spent up to now is 57.6 secs Computing kpt #: 55 total cpu time spent up to now is 57.8 secs Computing kpt #: 56 total cpu time spent up to now is 58.1 secs Computing kpt #: 57 total cpu time spent up to now is 58.4 secs Computing kpt #: 58 total cpu time spent up to now is 58.8 secs Computing kpt #: 59 total cpu time spent up to now is 59.1 secs Computing kpt #: 60 total cpu time spent up to now is 59.4 secs Computing kpt #: 61 total cpu time spent up to now is 59.7 secs Computing kpt #: 62 total cpu time spent up to now is 60.1 secs Computing kpt #: 63 total cpu time spent up to now is 60.4 secs Computing kpt #: 64 total cpu time spent up to now is 60.8 secs Computing kpt #: 65 total cpu time spent up to now is 61.1 secs Computing kpt #: 66 total cpu time spent up to now is 61.4 secs Computing kpt #: 67 total cpu time spent up to now is 61.7 secs Computing kpt #: 68 total cpu time spent up to now is 61.9 secs Computing kpt #: 69 total cpu time spent up to now is 62.2 secs Computing kpt #: 70 total cpu time spent up to now is 62.5 secs Computing kpt #: 71 total cpu time spent up to now is 62.8 secs Computing kpt #: 72 total cpu time spent up to now is 63.1 secs Computing kpt #: 73 total cpu time spent up to now is 63.5 secs Computing kpt #: 74 total cpu time spent up to now is 63.7 secs Computing kpt #: 75 total cpu time spent up to now is 64.1 secs Computing kpt #: 76 total cpu time spent up to now is 64.4 secs Computing kpt #: 77 total cpu time spent up to now is 64.7 secs Computing kpt #: 78 total cpu time spent up to now is 65.0 secs Computing kpt #: 79 total cpu time spent up to now is 65.2 secs Computing kpt #: 80 total cpu time spent up to now is 65.5 secs Computing kpt #: 81 total cpu time spent up to now is 65.8 secs Computing kpt #: 82 total cpu time spent up to now is 66.2 secs Computing kpt #: 83 total cpu time spent up to now is 66.5 secs Computing kpt #: 84 total cpu time spent up to now is 66.8 secs Computing kpt #: 85 total cpu time spent up to now is 67.0 secs Computing kpt #: 86 total cpu time spent up to now is 67.3 secs Computing kpt #: 87 total cpu time spent up to now is 67.5 secs Computing kpt #: 88 total cpu time spent up to now is 67.8 secs Computing kpt #: 89 total cpu time spent up to now is 68.0 secs Computing kpt #: 90 total cpu time spent up to now is 68.3 secs Computing kpt #: 91 total cpu time spent up to now is 68.7 secs Computing kpt #: 92 total cpu time spent up to now is 69.3 secs Computing kpt #: 93 total cpu time spent up to now is 69.7 secs Computing kpt #: 94 total cpu time spent up to now is 70.1 secs Computing kpt #: 95 total cpu time spent up to now is 70.4 secs Computing kpt #: 96 total cpu time spent up to now is 70.8 secs Computing kpt #: 97 total cpu time spent up to now is 71.2 secs Computing kpt #: 98 total cpu time spent up to now is 71.6 secs Computing kpt #: 99 total cpu time spent up to now is 72.0 secs Computing kpt #: 100 total cpu time spent up to now is 72.3 secs Computing kpt #: 101 total cpu time spent up to now is 72.7 secs Computing kpt #: 102 total cpu time spent up to now is 73.0 secs Computing kpt #: 103 total cpu time spent up to now is 73.4 secs Computing kpt #: 104 total cpu time spent up to now is 73.8 secs Computing kpt #: 105 total cpu time spent up to now is 74.2 secs Computing kpt #: 106 total cpu time spent up to now is 74.6 secs Computing kpt #: 107 total cpu time spent up to now is 74.9 secs Computing kpt #: 108 total cpu time spent up to now is 75.3 secs Computing kpt #: 109 total cpu time spent up to now is 75.8 secs Computing kpt #: 110 total cpu time spent up to now is 76.2 secs Computing kpt #: 111 total cpu time spent up to now is 76.6 secs Computing kpt #: 112 total cpu time spent up to now is 77.1 secs Computing kpt #: 113 total cpu time spent up to now is 77.4 secs Computing kpt #: 114 total cpu time spent up to now is 77.9 secs Computing kpt #: 115 total cpu time spent up to now is 78.2 secs Computing kpt #: 116 total cpu time spent up to now is 78.5 secs Computing kpt #: 117 total cpu time spent up to now is 78.9 secs Computing kpt #: 118 total cpu time spent up to now is 79.3 secs Computing kpt #: 119 total cpu time spent up to now is 79.6 secs Computing kpt #: 120 total cpu time spent up to now is 79.8 secs Computing kpt #: 121 total cpu time spent up to now is 80.2 secs Computing kpt #: 122 total cpu time spent up to now is 80.5 secs Computing kpt #: 123 total cpu time spent up to now is 81.0 secs Computing kpt #: 124 total cpu time spent up to now is 81.2 secs Computing kpt #: 125 total cpu time spent up to now is 81.7 secs Computing kpt #: 126 total cpu time spent up to now is 82.0 secs Computing kpt #: 127 total cpu time spent up to now is 82.5 secs Computing kpt #: 128 total cpu time spent up to now is 82.9 secs Computing kpt #: 129 total cpu time spent up to now is 83.2 secs Computing kpt #: 130 total cpu time spent up to now is 83.6 secs Computing kpt #: 131 total cpu time spent up to now is 83.9 secs Computing kpt #: 132 total cpu time spent up to now is 84.2 secs Computing kpt #: 133 total cpu time spent up to now is 84.7 secs Computing kpt #: 134 total cpu time spent up to now is 85.0 secs Computing kpt #: 135 total cpu time spent up to now is 85.2 secs Computing kpt #: 136 total cpu time spent up to now is 85.5 secs Computing kpt #: 137 total cpu time spent up to now is 86.1 secs Computing kpt #: 138 total cpu time spent up to now is 86.4 secs Computing kpt #: 139 total cpu time spent up to now is 86.7 secs Computing kpt #: 140 total cpu time spent up to now is 87.0 secs Computing kpt #: 141 total cpu time spent up to now is 87.4 secs Computing kpt #: 142 total cpu time spent up to now is 87.7 secs Computing kpt #: 143 total cpu time spent up to now is 88.0 secs Computing kpt #: 144 total cpu time spent up to now is 88.3 secs Computing kpt #: 145 total cpu time spent up to now is 88.5 secs Computing kpt #: 146 total cpu time spent up to now is 88.8 secs Computing kpt #: 147 total cpu time spent up to now is 89.1 secs Computing kpt #: 148 total cpu time spent up to now is 89.4 secs Computing kpt #: 149 total cpu time spent up to now is 89.6 secs Computing kpt #: 150 total cpu time spent up to now is 89.9 secs Computing kpt #: 151 total cpu time spent up to now is 90.1 secs Computing kpt #: 152 total cpu time spent up to now is 90.4 secs Computing kpt #: 153 total cpu time spent up to now is 90.7 secs Computing kpt #: 154 total cpu time spent up to now is 90.9 secs Computing kpt #: 155 total cpu time spent up to now is 91.2 secs Computing kpt #: 156 total cpu time spent up to now is 91.5 secs Computing kpt #: 157 total cpu time spent up to now is 91.7 secs Computing kpt #: 158 total cpu time spent up to now is 92.2 secs Computing kpt #: 159 total cpu time spent up to now is 92.4 secs Computing kpt #: 160 total cpu time spent up to now is 92.7 secs Computing kpt #: 161 total cpu time spent up to now is 93.1 secs Computing kpt #: 162 total cpu time spent up to now is 93.4 secs Computing kpt #: 163 total cpu time spent up to now is 93.8 secs Computing kpt #: 164 total cpu time spent up to now is 94.1 secs Computing kpt #: 165 total cpu time spent up to now is 94.3 secs Computing kpt #: 166 total cpu time spent up to now is 94.6 secs Computing kpt #: 167 total cpu time spent up to now is 95.0 secs Computing kpt #: 168 total cpu time spent up to now is 95.3 secs Computing kpt #: 169 total cpu time spent up to now is 95.6 secs Computing kpt #: 170 total cpu time spent up to now is 95.9 secs Computing kpt #: 171 total cpu time spent up to now is 96.2 secs Computing kpt #: 172 total cpu time spent up to now is 96.6 secs Computing kpt #: 173 total cpu time spent up to now is 96.9 secs Computing kpt #: 174 total cpu time spent up to now is 97.2 secs Computing kpt #: 175 total cpu time spent up to now is 97.4 secs Computing kpt #: 176 total cpu time spent up to now is 97.7 secs Computing kpt #: 177 total cpu time spent up to now is 98.0 secs Computing kpt #: 178 total cpu time spent up to now is 98.3 secs Computing kpt #: 179 total cpu time spent up to now is 98.5 secs Computing kpt #: 180 total cpu time spent up to now is 98.8 secs Computing kpt #: 181 total cpu time spent up to now is 99.1 secs Computing kpt #: 182 total cpu time spent up to now is 99.5 secs Computing kpt #: 183 total cpu time spent up to now is 99.8 secs Computing kpt #: 184 total cpu time spent up to now is 100.2 secs Computing kpt #: 185 total cpu time spent up to now is 100.5 secs Computing kpt #: 186 total cpu time spent up to now is 100.8 secs Computing kpt #: 187 total cpu time spent up to now is 101.3 secs Computing kpt #: 188 total cpu time spent up to now is 101.7 secs Computing kpt #: 189 total cpu time spent up to now is 102.1 secs Computing kpt #: 190 total cpu time spent up to now is 102.5 secs Computing kpt #: 191 total cpu time spent up to now is 102.9 secs Computing kpt #: 192 total cpu time spent up to now is 103.3 secs Computing kpt #: 193 total cpu time spent up to now is 103.7 secs Computing kpt #: 194 total cpu time spent up to now is 104.1 secs Computing kpt #: 195 total cpu time spent up to now is 104.5 secs Computing kpt #: 196 total cpu time spent up to now is 104.9 secs Computing kpt #: 197 total cpu time spent up to now is 105.2 secs Computing kpt #: 198 total cpu time spent up to now is 105.5 secs Computing kpt #: 199 total cpu time spent up to now is 106.0 secs Computing kpt #: 200 total cpu time spent up to now is 106.3 secs Computing kpt #: 201 total cpu time spent up to now is 106.6 secs Computing kpt #: 202 total cpu time spent up to now is 107.0 secs Computing kpt #: 203 total cpu time spent up to now is 107.3 secs Computing kpt #: 204 total cpu time spent up to now is 107.6 secs Computing kpt #: 205 total cpu time spent up to now is 107.9 secs Computing kpt #: 206 total cpu time spent up to now is 108.2 secs Computing kpt #: 207 total cpu time spent up to now is 108.4 secs Computing kpt #: 208 total cpu time spent up to now is 108.7 secs Computing kpt #: 209 total cpu time spent up to now is 109.0 secs Computing kpt #: 210 total cpu time spent up to now is 109.2 secs Computing kpt #: 211 total cpu time spent up to now is 109.5 secs Computing kpt #: 212 total cpu time spent up to now is 109.8 secs Computing kpt #: 213 total cpu time spent up to now is 110.0 secs Computing kpt #: 214 total cpu time spent up to now is 110.3 secs Computing kpt #: 215 total cpu time spent up to now is 110.6 secs Computing kpt #: 216 total cpu time spent up to now is 111.0 secs Computing kpt #: 217 total cpu time spent up to now is 111.4 secs Computing kpt #: 218 total cpu time spent up to now is 111.9 secs Computing kpt #: 219 total cpu time spent up to now is 112.3 secs Computing kpt #: 220 total cpu time spent up to now is 112.7 secs Computing kpt #: 221 total cpu time spent up to now is 113.2 secs Computing kpt #: 222 total cpu time spent up to now is 113.9 secs Computing kpt #: 223 total cpu time spent up to now is 114.4 secs Computing kpt #: 224 total cpu time spent up to now is 114.8 secs Computing kpt #: 225 total cpu time spent up to now is 115.1 secs Computing kpt #: 226 total cpu time spent up to now is 115.5 secs Computing kpt #: 227 total cpu time spent up to now is 115.9 secs Computing kpt #: 228 total cpu time spent up to now is 116.3 secs Computing kpt #: 229 total cpu time spent up to now is 116.7 secs Computing kpt #: 230 total cpu time spent up to now is 117.0 secs Computing kpt #: 231 total cpu time spent up to now is 117.3 secs Computing kpt #: 232 total cpu time spent up to now is 117.6 secs Computing kpt #: 233 total cpu time spent up to now is 117.8 secs Computing kpt #: 234 total cpu time spent up to now is 118.1 secs Computing kpt #: 235 total cpu time spent up to now is 118.4 secs Computing kpt #: 236 total cpu time spent up to now is 118.7 secs Computing kpt #: 237 total cpu time spent up to now is 119.0 secs Computing kpt #: 238 total cpu time spent up to now is 119.3 secs Computing kpt #: 239 total cpu time spent up to now is 119.8 secs Computing kpt #: 240 total cpu time spent up to now is 120.2 secs Computing kpt #: 241 total cpu time spent up to now is 120.6 secs Computing kpt #: 242 total cpu time spent up to now is 121.0 secs Computing kpt #: 243 total cpu time spent up to now is 121.5 secs Computing kpt #: 244 total cpu time spent up to now is 121.9 secs Computing kpt #: 245 total cpu time spent up to now is 122.3 secs Computing kpt #: 246 total cpu time spent up to now is 122.6 secs Computing kpt #: 247 total cpu time spent up to now is 122.9 secs Computing kpt #: 248 total cpu time spent up to now is 123.2 secs Computing kpt #: 249 total cpu time spent up to now is 123.4 secs Computing kpt #: 250 total cpu time spent up to now is 123.7 secs Computing kpt #: 251 total cpu time spent up to now is 124.0 secs Computing kpt #: 252 total cpu time spent up to now is 124.2 secs Computing kpt #: 253 total cpu time spent up to now is 124.5 secs Computing kpt #: 254 total cpu time spent up to now is 124.9 secs Computing kpt #: 255 total cpu time spent up to now is 125.4 secs Computing kpt #: 256 total cpu time spent up to now is 125.7 secs Computing kpt #: 257 total cpu time spent up to now is 125.9 secs Computing kpt #: 258 total cpu time spent up to now is 126.2 secs Computing kpt #: 259 total cpu time spent up to now is 126.6 secs Computing kpt #: 260 total cpu time spent up to now is 126.8 secs Computing kpt #: 261 total cpu time spent up to now is 127.1 secs Computing kpt #: 262 total cpu time spent up to now is 127.3 secs Computing kpt #: 263 total cpu time spent up to now is 127.6 secs Computing kpt #: 264 total cpu time spent up to now is 128.0 secs Computing kpt #: 265 total cpu time spent up to now is 128.2 secs Computing kpt #: 266 total cpu time spent up to now is 128.5 secs Computing kpt #: 267 total cpu time spent up to now is 128.9 secs Computing kpt #: 268 total cpu time spent up to now is 129.3 secs Computing kpt #: 269 total cpu time spent up to now is 129.7 secs Computing kpt #: 270 total cpu time spent up to now is 129.9 secs Computing kpt #: 271 total cpu time spent up to now is 130.2 secs Computing kpt #: 272 total cpu time spent up to now is 130.5 secs Computing kpt #: 273 total cpu time spent up to now is 130.9 secs Computing kpt #: 274 total cpu time spent up to now is 131.2 secs Computing kpt #: 275 total cpu time spent up to now is 131.6 secs Computing kpt #: 276 total cpu time spent up to now is 131.9 secs Computing kpt #: 277 total cpu time spent up to now is 132.3 secs Computing kpt #: 278 total cpu time spent up to now is 132.6 secs Computing kpt #: 279 total cpu time spent up to now is 132.9 secs Computing kpt #: 280 total cpu time spent up to now is 133.3 secs Computing kpt #: 281 total cpu time spent up to now is 133.6 secs Computing kpt #: 282 total cpu time spent up to now is 133.9 secs Computing kpt #: 283 total cpu time spent up to now is 134.3 secs Computing kpt #: 284 total cpu time spent up to now is 134.7 secs Computing kpt #: 285 total cpu time spent up to now is 135.0 secs Computing kpt #: 286 total cpu time spent up to now is 135.5 secs Computing kpt #: 287 total cpu time spent up to now is 135.8 secs Computing kpt #: 288 total cpu time spent up to now is 136.2 secs Computing kpt #: 289 total cpu time spent up to now is 136.6 secs Computing kpt #: 290 total cpu time spent up to now is 136.9 secs Computing kpt #: 291 total cpu time spent up to now is 137.3 secs Computing kpt #: 292 total cpu time spent up to now is 137.6 secs Computing kpt #: 293 total cpu time spent up to now is 137.9 secs Computing kpt #: 294 total cpu time spent up to now is 138.2 secs Computing kpt #: 295 total cpu time spent up to now is 138.4 secs Computing kpt #: 296 total cpu time spent up to now is 138.7 secs Computing kpt #: 297 total cpu time spent up to now is 139.0 secs Computing kpt #: 298 total cpu time spent up to now is 139.2 secs Computing kpt #: 299 total cpu time spent up to now is 139.5 secs Computing kpt #: 300 total cpu time spent up to now is 139.8 secs Computing kpt #: 301 total cpu time spent up to now is 140.1 secs Computing kpt #: 302 total cpu time spent up to now is 140.4 secs Computing kpt #: 303 total cpu time spent up to now is 140.7 secs Computing kpt #: 304 total cpu time spent up to now is 141.1 secs Computing kpt #: 305 total cpu time spent up to now is 141.4 secs Computing kpt #: 306 total cpu time spent up to now is 141.7 secs Computing kpt #: 307 total cpu time spent up to now is 142.0 secs Computing kpt #: 308 total cpu time spent up to now is 142.4 secs Computing kpt #: 309 total cpu time spent up to now is 142.8 secs Computing kpt #: 310 total cpu time spent up to now is 143.3 secs Computing kpt #: 311 total cpu time spent up to now is 143.6 secs Computing kpt #: 312 total cpu time spent up to now is 144.0 secs Computing kpt #: 313 total cpu time spent up to now is 144.3 secs Computing kpt #: 314 total cpu time spent up to now is 144.6 secs Computing kpt #: 315 total cpu time spent up to now is 145.0 secs Computing kpt #: 316 total cpu time spent up to now is 145.3 secs Computing kpt #: 317 total cpu time spent up to now is 145.6 secs Computing kpt #: 318 total cpu time spent up to now is 146.0 secs Computing kpt #: 319 total cpu time spent up to now is 146.3 secs Computing kpt #: 320 total cpu time spent up to now is 146.6 secs Computing kpt #: 321 total cpu time spent up to now is 146.9 secs Computing kpt #: 322 total cpu time spent up to now is 147.2 secs Computing kpt #: 323 total cpu time spent up to now is 147.5 secs Computing kpt #: 324 total cpu time spent up to now is 147.8 secs Computing kpt #: 325 total cpu time spent up to now is 148.1 secs Computing kpt #: 326 total cpu time spent up to now is 148.5 secs Computing kpt #: 327 total cpu time spent up to now is 148.9 secs Computing kpt #: 328 total cpu time spent up to now is 149.2 secs Computing kpt #: 329 total cpu time spent up to now is 149.5 secs Computing kpt #: 330 total cpu time spent up to now is 149.8 secs Computing kpt #: 331 total cpu time spent up to now is 150.1 secs Computing kpt #: 332 total cpu time spent up to now is 150.4 secs Computing kpt #: 333 total cpu time spent up to now is 150.7 secs Computing kpt #: 334 total cpu time spent up to now is 151.1 secs Computing kpt #: 335 total cpu time spent up to now is 151.4 secs Computing kpt #: 336 total cpu time spent up to now is 151.7 secs Computing kpt #: 337 total cpu time spent up to now is 152.2 secs Computing kpt #: 338 total cpu time spent up to now is 152.5 secs Computing kpt #: 339 total cpu time spent up to now is 152.9 secs Computing kpt #: 340 total cpu time spent up to now is 153.3 secs Computing kpt #: 341 total cpu time spent up to now is 153.7 secs Computing kpt #: 342 total cpu time spent up to now is 154.1 secs Computing kpt #: 343 total cpu time spent up to now is 154.5 secs Computing kpt #: 344 total cpu time spent up to now is 154.9 secs Computing kpt #: 345 total cpu time spent up to now is 155.2 secs Computing kpt #: 346 total cpu time spent up to now is 155.6 secs Computing kpt #: 347 total cpu time spent up to now is 155.9 secs Computing kpt #: 348 total cpu time spent up to now is 156.2 secs Computing kpt #: 349 total cpu time spent up to now is 156.5 secs Computing kpt #: 350 total cpu time spent up to now is 156.7 secs Computing kpt #: 351 total cpu time spent up to now is 157.0 secs Computing kpt #: 352 total cpu time spent up to now is 157.3 secs Computing kpt #: 353 total cpu time spent up to now is 157.6 secs ethr = 5.56E-11, avg # of iterations = 17.5 total cpu time spent up to now is 157.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.5772 -8.5772 -8.5772 -8.5772 -8.1472 -8.1472 -8.1045 -8.1045 -8.1045 -8.1045 -5.1651 -5.1651 6.2977 6.2977 7.0316 7.0316 7.0316 7.0316 7.3552 7.3552 9.4102 9.4102 9.6320 9.6320 9.6320 9.6320 k = 0.0094-0.0054 0.0077 ( 1807 PWs) bands (ev): -8.5773 -8.5773 -8.5770 -8.5770 -8.1472 -8.1472 -8.1046 -8.1046 -8.1043 -8.1043 -5.1638 -5.1638 6.2861 6.2861 6.9798 6.9798 7.0245 7.0245 7.4119 7.4119 9.4147 9.4147 9.6319 9.6319 9.6394 9.6394 k = 0.0189-0.0109 0.0154 ( 1807 PWs) bands (ev): -8.5774 -8.5774 -8.5769 -8.5769 -8.1472 -8.1472 -8.1048 -8.1048 -8.1042 -8.1042 -5.1598 -5.1598 6.2511 6.2511 6.8765 6.8765 7.0036 7.0036 7.5304 7.5304 9.4261 9.4261 9.6335 9.6335 9.6614 9.6614 k = 0.0283-0.0163 0.0231 ( 1807 PWs) bands (ev): -8.5776 -8.5776 -8.5768 -8.5768 -8.1472 -8.1472 -8.1049 -8.1049 -8.1041 -8.1041 -5.1531 -5.1531 6.1921 6.1921 6.7660 6.7660 6.9697 6.9697 7.6672 7.6672 9.4374 9.4374 9.6436 9.6436 9.6975 9.6975 k = 0.0377-0.0218 0.0308 ( 1808 PWs) bands (ev): -8.5778 -8.5778 -8.5766 -8.5766 -8.1472 -8.1472 -8.1051 -8.1051 -8.1040 -8.1040 -5.1438 -5.1438 6.1095 6.1095 6.6608 6.6608 6.9241 6.9241 7.8095 7.8095 9.4390 9.4390 9.6715 9.6715 9.7470 9.7470 k = 0.0472-0.0272 0.0385 ( 1808 PWs) bands (ev): -8.5780 -8.5780 -8.5765 -8.5765 -8.1472 -8.1472 -8.1052 -8.1052 -8.1039 -8.1039 -5.1318 -5.1318 6.0055 6.0055 6.5637 6.5637 6.8684 6.8684 7.9525 7.9525 9.4264 9.4264 9.7215 9.7215 9.8090 9.8090 k = 0.0566-0.0327 0.0462 ( 1816 PWs) bands (ev): -8.5782 -8.5782 -8.5764 -8.5764 -8.1473 -8.1473 -8.1054 -8.1054 -8.1038 -8.1038 -5.1171 -5.1171 5.8841 5.8841 6.4735 6.4735 6.8041 6.8041 8.0931 8.0931 9.4029 9.4029 9.7907 9.7907 9.8825 9.8825 k = 0.0660-0.0381 0.0539 ( 1808 PWs) bands (ev): -8.5784 -8.5784 -8.5761 -8.5761 -8.1472 -8.1472 -8.1055 -8.1055 -8.1037 -8.1037 -5.0998 -5.0998 5.7500 5.7500 6.3876 6.3876 6.7329 6.7329 8.2285 8.2285 9.3738 9.3738 9.8745 9.8745 9.9666 9.9666 k = 0.0755-0.0436 0.0616 ( 1808 PWs) bands (ev): -8.5787 -8.5787 -8.5759 -8.5759 -8.1473 -8.1473 -8.1057 -8.1057 -8.1036 -8.1036 -5.0799 -5.0799 5.6070 5.6070 6.3039 6.3039 6.6561 6.6561 8.3552 8.3552 9.3447 9.3447 9.9695 9.9695 10.0601 10.0601 k = 0.0849-0.0490 0.0693 ( 1804 PWs) bands (ev): -8.5790 -8.5790 -8.5757 -8.5757 -8.1473 -8.1473 -8.1058 -8.1058 -8.1035 -8.1035 -5.0574 -5.0574 5.4580 5.4580 6.2207 6.2207 6.5749 6.5749 8.4682 8.4682 9.3217 9.3217 10.0733 10.0733 10.1621 10.1621 k = 0.0943-0.0545 0.0770 ( 1796 PWs) bands (ev): -8.5792 -8.5792 -8.5754 -8.5754 -8.1473 -8.1473 -8.1059 -8.1059 -8.1035 -8.1035 -5.0322 -5.0322 5.3049 5.3049 6.1374 6.1374 6.4905 6.4905 8.5608 8.5608 9.3119 9.3119 10.1841 10.1841 10.2717 10.2717 k = 0.1038-0.0599 0.0847 ( 1788 PWs) bands (ev): -8.5795 -8.5795 -8.5751 -8.5751 -8.1473 -8.1473 -8.1060 -8.1060 -8.1034 -8.1034 -5.0044 -5.0044 5.1491 5.1491 6.0535 6.0535 6.4036 6.4036 8.6250 8.6250 9.3234 9.3234 10.3008 10.3008 10.3879 10.3879 k = 0.1132-0.0654 0.0924 ( 1800 PWs) bands (ev): -8.5799 -8.5799 -8.5749 -8.5749 -8.1474 -8.1474 -8.1061 -8.1061 -8.1034 -8.1034 -4.9741 -4.9741 4.9915 4.9915 5.9691 5.9691 6.3151 6.3151 8.6561 8.6561 9.3605 9.3605 10.4223 10.4223 10.5099 10.5099 k = 0.1226-0.0708 0.1001 ( 1796 PWs) bands (ev): -8.5803 -8.5803 -8.5746 -8.5746 -8.1474 -8.1474 -8.1061 -8.1061 -8.1034 -8.1034 -4.9411 -4.9411 4.8326 4.8326 5.8843 5.8843 6.2256 6.2256 8.6565 8.6565 9.4202 9.4202 10.5480 10.5480 10.6371 10.6371 k = 0.1321-0.0763 0.1078 ( 1796 PWs) bands (ev): -8.5807 -8.5807 -8.5743 -8.5743 -8.1475 -8.1475 -8.1062 -8.1062 -8.1034 -8.1034 -4.9056 -4.9056 4.6730 4.6730 5.7992 5.7992 6.1357 6.1357 8.6338 8.6338 9.4940 9.4940 10.6772 10.6772 10.7688 10.7688 k = 0.1415-0.0817 0.1155 ( 1796 PWs) bands (ev): -8.5811 -8.5811 -8.5740 -8.5740 -8.1476 -8.1476 -8.1062 -8.1062 -8.1033 -8.1033 -4.8676 -4.8676 4.5129 4.5129 5.7142 5.7142 6.0456 6.0456 8.5961 8.5961 9.5726 9.5726 10.8094 10.8094 10.9044 10.9044 k = 0.1509-0.0871 0.1232 ( 1796 PWs) bands (ev): -8.5815 -8.5815 -8.5737 -8.5737 -8.1477 -8.1477 -8.1062 -8.1062 -8.1033 -8.1033 -4.8270 -4.8270 4.3525 4.3525 5.6295 5.6295 5.9560 5.9560 8.5491 8.5491 9.6488 9.6488 10.9442 10.9442 11.0433 11.0433 k = 0.1604-0.0926 0.1309 ( 1792 PWs) bands (ev): -8.5820 -8.5820 -8.5733 -8.5733 -8.1478 -8.1478 -8.1061 -8.1061 -8.1033 -8.1033 -4.7839 -4.7839 4.1921 4.1921 5.5453 5.5453 5.8670 5.8670 8.4967 8.4967 9.7172 9.7172 11.0812 11.0812 11.1852 11.1852 k = 0.1698-0.0980 0.1387 ( 1796 PWs) bands (ev): -8.5825 -8.5825 -8.5730 -8.5730 -8.1480 -8.1480 -8.1061 -8.1061 -8.1033 -8.1033 -4.7384 -4.7384 4.0319 4.0319 5.4619 5.4619 5.7789 5.7789 8.4413 8.4413 9.7739 9.7739 11.2200 11.2200 11.3296 11.3296 k = 0.1792-0.1035 0.1464 ( 1796 PWs) bands (ev): -8.5829 -8.5829 -8.5726 -8.5726 -8.1482 -8.1482 -8.1060 -8.1060 -8.1033 -8.1033 -4.6904 -4.6904 3.8718 3.8718 5.3794 5.3794 5.6919 5.6919 8.3844 8.3844 9.8160 9.8160 11.3605 11.3605 11.4762 11.4762 k = 0.1887-0.1089 0.1541 ( 1796 PWs) bands (ev): -8.5834 -8.5834 -8.5723 -8.5723 -8.1483 -8.1483 -8.1059 -8.1059 -8.1033 -8.1033 -4.6400 -4.6400 3.7121 3.7121 5.2980 5.2980 5.6063 5.6063 8.3270 8.3270 9.8416 9.8416 11.5024 11.5024 11.6249 11.6249 k = 0.1981-0.1144 0.1618 ( 1792 PWs) bands (ev): -8.5839 -8.5839 -8.5719 -8.5719 -8.1485 -8.1485 -8.1057 -8.1057 -8.1033 -8.1033 -4.5872 -4.5872 3.5528 3.5528 5.2179 5.2179 5.5223 5.5223 8.2700 8.2700 9.8500 9.8500 11.6455 11.6455 11.7752 11.7752 k = 0.2075-0.1198 0.1695 ( 1796 PWs) bands (ev): -8.5845 -8.5845 -8.5715 -8.5715 -8.1487 -8.1487 -8.1056 -8.1056 -8.1034 -8.1034 -4.5320 -4.5320 3.3941 3.3941 5.1392 5.1392 5.4399 5.4399 8.2138 8.2138 9.8412 9.8412 11.7898 11.7898 11.9270 11.9270 k = 0.2170-0.1253 0.1772 ( 1796 PWs) bands (ev): -8.5850 -8.5850 -8.5712 -8.5712 -8.1489 -8.1489 -8.1054 -8.1054 -8.1034 -8.1034 -4.4745 -4.4745 3.2359 3.2359 5.0621 5.0621 5.3593 5.3593 8.1588 8.1588 9.8162 9.8162 11.9351 11.9351 12.0801 12.0801 k = 0.2264-0.1307 0.1849 ( 1796 PWs) bands (ev): -8.5855 -8.5855 -8.5708 -8.5708 -8.1491 -8.1491 -8.1052 -8.1052 -8.1033 -8.1033 -4.4147 -4.4147 3.0784 3.0784 4.9868 4.9868 5.2806 5.2806 8.1054 8.1054 9.7767 9.7767 12.0815 12.0815 12.2343 12.2343 k = 0.2358-0.1362 0.1926 ( 1796 PWs) bands (ev): -8.5860 -8.5860 -8.5704 -8.5704 -8.1493 -8.1493 -8.1050 -8.1050 -8.1033 -8.1033 -4.3526 -4.3526 2.9216 2.9216 4.9132 4.9132 5.2040 5.2040 8.0538 8.0538 9.7246 9.7246 12.2289 12.2289 12.3895 12.3895 k = 0.2453-0.1416 0.2003 ( 1804 PWs) bands (ev): -8.5866 -8.5866 -8.5700 -8.5700 -8.1496 -8.1496 -8.1048 -8.1048 -8.1033 -8.1033 -4.2884 -4.2884 2.7656 2.7656 4.8416 4.8416 5.1295 5.1295 8.0042 8.0042 9.6622 9.6622 12.3773 12.3773 12.5455 12.5455 k = 0.2547-0.1471 0.2080 ( 1800 PWs) bands (ev): -8.5872 -8.5872 -8.5696 -8.5696 -8.1498 -8.1498 -8.1046 -8.1046 -8.1032 -8.1032 -4.2220 -4.2220 2.6105 2.6105 4.7720 4.7720 5.0572 5.0572 7.9567 7.9567 9.5915 9.5915 12.5266 12.5266 12.7022 12.7022 k = 0.2642-0.1525 0.2157 ( 1764 PWs) bands (ev): -8.5875 -8.5875 -8.5691 -8.5691 -8.1499 -8.1499 -8.1043 -8.1043 -8.1029 -8.1029 -4.1535 -4.1535 2.4564 2.4564 4.7045 4.7045 4.9871 4.9871 7.9116 7.9116 9.5143 9.5143 12.6768 12.6768 12.8595 12.8595 k = 0.2736-0.1580 0.2234 ( 1764 PWs) bands (ev): -8.5880 -8.5880 -8.5687 -8.5687 -8.1501 -8.1501 -8.1042 -8.1042 -8.1027 -8.1027 -4.0830 -4.0830 2.3033 2.3033 4.6391 4.6391 4.9194 4.9194 7.8688 7.8688 9.4325 9.4325 12.8278 12.8278 13.0173 13.0173 k = 0.2830-0.1634 0.2311 ( 1764 PWs) bands (ev): -8.5886 -8.5886 -8.5684 -8.5684 -8.1504 -8.1504 -8.1041 -8.1041 -8.1024 -8.1024 -4.0105 -4.0105 2.1515 2.1515 4.5760 4.5760 4.8541 4.8541 7.8286 7.8286 9.3474 9.3474 12.9794 12.9794 13.1754 13.1754 k = 0.2925-0.1688 0.2388 ( 1764 PWs) bands (ev): -8.5891 -8.5891 -8.5680 -8.5680 -8.1506 -8.1506 -8.1040 -8.1040 -8.1021 -8.1021 -3.9362 -3.9362 2.0008 2.0008 4.5152 4.5152 4.7913 4.7913 7.7909 7.7909 9.2602 9.2602 13.1316 13.1316 13.3337 13.3337 k = 0.3019-0.1743 0.2465 ( 1772 PWs) bands (ev): -8.5896 -8.5896 -8.5677 -8.5677 -8.1509 -8.1509 -8.1041 -8.1041 -8.1017 -8.1017 -3.8600 -3.8600 1.8516 1.8516 4.4568 4.4568 4.7309 4.7309 7.7559 7.7559 9.1720 9.1720 13.2842 13.2842 13.4922 13.4922 k = 0.3113-0.1797 0.2542 ( 1760 PWs) bands (ev): -8.5901 -8.5901 -8.5672 -8.5672 -8.1511 -8.1511 -8.1040 -8.1040 -8.1013 -8.1013 -3.7822 -3.7822 1.7038 1.7038 4.4008 4.4008 4.6731 4.6731 7.7236 7.7236 9.0836 9.0836 13.4371 13.4371 13.6508 13.6508 k = 0.3208-0.1852 0.2619 ( 1752 PWs) bands (ev): -8.5905 -8.5905 -8.5669 -8.5669 -8.1513 -8.1513 -8.1040 -8.1040 -8.1009 -8.1009 -3.7028 -3.7028 1.5578 1.5578 4.3473 4.3473 4.6179 4.6179 7.6941 7.6941 8.9958 8.9958 13.5903 13.5903 13.8092 13.8092 k = 0.3302-0.1906 0.2696 ( 1752 PWs) bands (ev): -8.5910 -8.5910 -8.5665 -8.5665 -8.1516 -8.1516 -8.1040 -8.1040 -8.1005 -8.1005 -3.6220 -3.6220 1.4135 1.4135 4.2962 4.2962 4.5653 4.5653 7.6674 7.6674 8.9090 8.9090 13.7433 13.7433 13.9673 13.9673 k = 0.3396-0.1961 0.2773 ( 1752 PWs) bands (ev): -8.5915 -8.5915 -8.5662 -8.5662 -8.1518 -8.1518 -8.1040 -8.1040 -8.1001 -8.1001 -3.5399 -3.5399 1.2712 1.2712 4.2477 4.2477 4.5154 4.5154 7.6435 7.6435 8.8238 8.8238 13.8962 13.8962 14.1250 14.1250 k = 0.3491-0.2015 0.2850 ( 1752 PWs) bands (ev): -8.5919 -8.5919 -8.5659 -8.5659 -8.1520 -8.1520 -8.1040 -8.1040 -8.0997 -8.0997 -3.4567 -3.4567 1.1312 1.1312 4.2018 4.2018 4.4682 4.4682 7.6225 7.6225 8.7405 8.7405 14.0487 14.0487 14.2820 14.2820 k = 0.3585-0.2070 0.2927 ( 1752 PWs) bands (ev): -8.5923 -8.5923 -8.5656 -8.5656 -8.1522 -8.1522 -8.1040 -8.1040 -8.0993 -8.0993 -3.3727 -3.3727 0.9936 0.9936 4.1586 4.1586 4.4237 4.4237 7.6044 7.6044 8.6595 8.6595 14.2005 14.2005 14.4382 14.4382 k = 0.3679-0.2124 0.3004 ( 1760 PWs) bands (ev): -8.5928 -8.5928 -8.5653 -8.5653 -8.1525 -8.1525 -8.1040 -8.1040 -8.0989 -8.0989 -3.2881 -3.2881 0.8587 0.8587 4.1179 4.1179 4.3820 4.3820 7.5892 7.5892 8.5811 8.5811 14.3512 14.3512 14.5931 14.5931 k = 0.3774-0.2179 0.3081 ( 1760 PWs) bands (ev): -8.5931 -8.5931 -8.5651 -8.5651 -8.1527 -8.1527 -8.1040 -8.1040 -8.0985 -8.0985 -3.2033 -3.2033 0.7269 0.7269 4.0800 4.0800 4.3430 4.3430 7.5769 7.5769 8.5055 8.5055 14.5006 14.5006 14.7465 14.7465 k = 0.3868-0.2233 0.3158 ( 1756 PWs) bands (ev): -8.5935 -8.5935 -8.5648 -8.5648 -8.1529 -8.1529 -8.1041 -8.1041 -8.0981 -8.0981 -3.1185 -3.1185 0.5987 0.5987 4.0448 4.0448 4.3068 4.3068 7.5674 7.5674 8.4329 8.4329 14.6483 14.6483 14.8980 14.8980 k = 0.3962-0.2288 0.3235 ( 1756 PWs) bands (ev): -8.5938 -8.5938 -8.5646 -8.5646 -8.1530 -8.1530 -8.1041 -8.1041 -8.0978 -8.0978 -3.0343 -3.0343 0.4743 0.4743 4.0123 4.0123 4.2735 4.2735 7.5608 7.5608 8.3636 8.3636 14.7935 14.7935 15.0468 15.0468 k = 0.4057-0.2342 0.3312 ( 1756 PWs) bands (ev): -8.5941 -8.5941 -8.5644 -8.5644 -8.1532 -8.1532 -8.1041 -8.1041 -8.0974 -8.0974 -2.9513 -2.9513 0.3546 0.3546 3.9826 3.9826 4.2430 4.2430 7.5570 7.5570 8.2977 8.2977 14.9355 14.9355 15.1923 15.1923 k = 0.4151-0.2397 0.3389 ( 1756 PWs) bands (ev): -8.5944 -8.5944 -8.5642 -8.5642 -8.1533 -8.1533 -8.1041 -8.1041 -8.0971 -8.0971 -2.8700 -2.8700 0.2401 0.2401 3.9556 3.9556 4.2154 4.2154 7.5560 7.5560 8.2355 8.2355 15.0736 15.0736 15.3335 15.3335 k = 0.4245-0.2451 0.3466 ( 1752 PWs) bands (ev): -8.5947 -8.5947 -8.5640 -8.5640 -8.1535 -8.1535 -8.1040 -8.1040 -8.0969 -8.0969 -2.7915 -2.7915 0.1317 0.1317 3.9315 3.9315 4.1906 4.1906 7.5575 7.5575 8.1771 8.1771 15.2065 15.2065 15.4693 15.4693 k = 0.4340-0.2505 0.3543 ( 1756 PWs) bands (ev): -8.5949 -8.5949 -8.5638 -8.5638 -8.1536 -8.1536 -8.1040 -8.1040 -8.0966 -8.0966 -2.7166 -2.7166 0.0305 0.0305 3.9101 3.9101 4.1687 4.1687 7.5614 7.5614 8.1228 8.1228 15.3328 15.3328 15.5982 15.5982 k = 0.4434-0.2560 0.3620 ( 1756 PWs) bands (ev): -8.5951 -8.5951 -8.5637 -8.5637 -8.1537 -8.1537 -8.1040 -8.1040 -8.0964 -8.0964 -2.6466 -2.6466 -0.0624 -0.0624 3.8916 3.8916 4.1497 4.1497 7.5674 7.5674 8.0730 8.0730 15.4506 15.4506 15.7183 15.7183 k = 0.4528-0.2614 0.3697 ( 1756 PWs) bands (ev): -8.5953 -8.5953 -8.5636 -8.5636 -8.1538 -8.1538 -8.1041 -8.1041 -8.0962 -8.0962 -2.5830 -2.5830 -0.1454 -0.1454 3.8759 3.8759 4.1336 4.1336 7.5751 7.5751 8.0282 8.0282 15.5580 15.5580 15.8273 15.8273 k = 0.4623-0.2669 0.3774 ( 1756 PWs) bands (ev): -8.5954 -8.5954 -8.5635 -8.5635 -8.1539 -8.1539 -8.1041 -8.1041 -8.0961 -8.0961 -2.5273 -2.5273 -0.2169 -0.2169 3.8630 3.8630 4.1204 4.1204 7.5839 7.5839 7.9890 7.9890 15.6520 15.6520 15.9227 15.9227 k = 0.4717-0.2723 0.3851 ( 1764 PWs) bands (ev): -8.5955 -8.5955 -8.5635 -8.5635 -8.1540 -8.1540 -8.1041 -8.1041 -8.0960 -8.0960 -2.4814 -2.4814 -0.2752 -0.2752 3.8530 3.8530 4.1102 4.1102 7.5928 7.5928 7.9563 7.9563 15.7300 15.7300 16.0014 16.0014 k = 0.4811-0.2778 0.3928 ( 1764 PWs) bands (ev): -8.5956 -8.5956 -8.5634 -8.5634 -8.1540 -8.1540 -8.1041 -8.1041 -8.0959 -8.0959 -2.4470 -2.4470 -0.3184 -0.3184 3.8458 3.8458 4.1029 4.1029 7.6008 7.6008 7.9314 7.9314 15.7886 15.7886 16.0604 16.0604 k = 0.4906-0.2832 0.4005 ( 1772 PWs) bands (ev): -8.5957 -8.5957 -8.5634 -8.5634 -8.1541 -8.1541 -8.1041 -8.1041 -8.0959 -8.0959 -2.4257 -2.4257 -0.3450 -0.3450 3.8415 3.8415 4.0985 4.0985 7.6064 7.6064 7.9156 7.9156 15.8252 15.8252 16.0971 16.0971 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -8.5957 -8.5957 -8.5634 -8.5634 -8.1541 -8.1541 -8.1041 -8.1041 -8.0958 -8.0958 -2.4184 -2.4184 -0.3541 -0.3541 3.8401 3.8401 4.0970 4.0970 7.6085 7.6085 7.9102 7.9102 15.8376 15.8376 16.1095 16.1095 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -8.5957 -8.5957 -8.5634 -8.5634 -8.1541 -8.1541 -8.1041 -8.1041 -8.0958 -8.0958 -2.4184 -2.4184 -0.3541 -0.3541 3.8401 3.8401 4.0970 4.0970 7.6085 7.6085 7.9102 7.9102 15.8376 15.8376 16.1095 16.1095 k = 0.5000-0.2780 0.4158 ( 1772 PWs) bands (ev): -8.5965 -8.5950 -8.5636 -8.5631 -8.1554 -8.1528 -8.1045 -8.1038 -8.0963 -8.0954 -2.4184 -2.4180 -0.3566 -0.3505 3.8269 3.8472 4.0918 4.0955 7.6076 7.6236 7.9150 7.9182 15.7994 15.8520 16.0892 16.1027 k = 0.5000-0.2673 0.4234 ( 1768 PWs) bands (ev): -8.5972 -8.5942 -8.5638 -8.5629 -8.1567 -8.1514 -8.1047 -8.1035 -8.0968 -8.0950 -2.4180 -2.4172 -0.3582 -0.3461 3.8076 3.8482 4.0801 4.0872 7.6210 7.6527 7.9328 7.9392 15.7385 15.8416 16.0426 16.0680 k = 0.5000-0.2566 0.4309 ( 1764 PWs) bands (ev): -8.5980 -8.5934 -8.5640 -8.5626 -8.1579 -8.1501 -8.1050 -8.1032 -8.0973 -8.0946 -2.4173 -2.4161 -0.3589 -0.3407 3.7826 3.8433 4.0624 4.0724 7.6485 7.6954 7.9633 7.9727 15.6558 15.8053 15.9705 16.0046 k = 0.5000-0.2459 0.4385 ( 1760 PWs) bands (ev): -8.5987 -8.5927 -8.5642 -8.5623 -8.1592 -8.1488 -8.1053 -8.1028 -8.0978 -8.0943 -2.4162 -2.4145 -0.3587 -0.3344 3.7522 3.8329 4.0392 4.0514 7.6896 7.7511 8.0063 8.0184 15.5526 15.7424 15.8740 15.9128 k = 0.5000-0.2352 0.4460 ( 1760 PWs) bands (ev): -8.5994 -8.5920 -8.5644 -8.5620 -8.1604 -8.1474 -8.1056 -8.1025 -8.0984 -8.0940 -2.4147 -2.4127 -0.3576 -0.3272 3.7170 3.8173 4.0112 4.0248 7.7437 7.8192 8.0613 8.0758 15.4305 15.6531 15.7547 15.7939 k = 0.5000-0.2245 0.4536 ( 1762 PWs) bands (ev): -8.6002 -8.5913 -8.5645 -8.5617 -8.1617 -8.1461 -8.1058 -8.1021 -8.0991 -8.0937 -2.4129 -2.4105 -0.3556 -0.3192 3.6775 3.7970 3.9790 3.9933 7.8103 7.8989 8.1279 8.1445 15.2911 15.5387 15.6147 15.6511 k = 0.5000-0.2138 0.4612 ( 1762 PWs) bands (ev): -8.6009 -8.5906 -8.5646 -8.5614 -8.1629 -8.1448 -8.1061 -8.1018 -8.0997 -8.0935 -2.4107 -2.4080 -0.3529 -0.3104 3.6345 3.7727 3.9435 3.9577 7.8884 7.9893 8.2054 8.2239 15.1368 15.4016 15.4568 15.4880 k = 0.5000-0.2031 0.4687 ( 1766 PWs) bands (ev): -8.6016 -8.5900 -8.5647 -8.5611 -8.1641 -8.1435 -8.1063 -8.1015 -8.1004 -8.0933 -2.4083 -2.4052 -0.3494 -0.3009 3.5884 3.7450 3.9055 3.9187 7.9774 8.0898 8.2933 8.3133 14.9696 15.2449 15.2838 15.3090 k = 0.5000-0.1925 0.4763 ( 1774 PWs) bands (ev): -8.6023 -8.5895 -8.5648 -8.5609 -8.1653 -8.1423 -8.1066 -8.1012 -8.1012 -8.0932 -2.4057 -2.4022 -0.3452 -0.2908 3.5402 3.7144 3.8656 3.8772 8.0763 8.1996 8.3911 8.4121 14.7918 15.0719 15.0986 15.1176 k = 0.5000-0.1818 0.4838 ( 1766 PWs) bands (ev): -8.6029 -8.5889 -8.5648 -8.5606 -8.1665 -8.1410 -8.1067 -8.1020 -8.1008 -8.0930 -2.4029 -2.3989 -0.3405 -0.2801 3.4903 3.6816 3.8246 3.8340 8.1844 8.3179 8.4980 8.5199 14.6054 14.8859 14.9036 14.9174 k = 0.5000-0.1711 0.4914 ( 1770 PWs) bands (ev): -8.6035 -8.5883 -8.5649 -8.5603 -8.1676 -8.1397 -8.1070 -8.1028 -8.1004 -8.0929 -2.3998 -2.3956 -0.3352 -0.2690 3.4396 3.6472 3.7830 3.7898 8.3010 8.4440 8.6136 8.6359 14.4121 14.6891 14.7010 14.7111 k = 0.5000-0.1604 0.4990 ( 1770 PWs) bands (ev): -8.6041 -8.5879 -8.5649 -8.5600 -8.1687 -8.1384 -8.1071 -8.1036 -8.1001 -8.0928 -2.3967 -2.3921 -0.3295 -0.2575 3.3887 3.6117 3.7414 3.7456 8.4252 8.5773 8.7372 8.7597 14.2136 14.4835 14.4928 14.5013 k = 0.5000-0.1497 0.5065 ( 1774 PWs) bands (ev): -8.6047 -8.5874 -8.5648 -8.5598 -8.1697 -8.1371 -8.1073 -8.1045 -8.0997 -8.0927 -2.3935 -2.3885 -0.3235 -0.2458 3.3381 3.5756 3.7004 3.7018 8.5564 8.7173 8.8683 8.8908 14.0113 14.2712 14.2803 14.2894 k = 0.5000-0.1390 0.5141 ( 1774 PWs) bands (ev): -8.6052 -8.5870 -8.5648 -8.5596 -8.1707 -8.1358 -8.1075 -8.1053 -8.0994 -8.0927 -2.3902 -2.3849 -0.3172 -0.2340 3.2884 3.5394 3.6591 3.6604 8.6939 8.8635 9.0065 9.0287 13.8062 14.0548 14.0649 14.0757 k = 0.5000-0.1283 0.5217 ( 1774 PWs) bands (ev): -8.6057 -8.5867 -8.5647 -8.5593 -8.1716 -8.1346 -8.1077 -8.1062 -8.0991 -8.0926 -2.3869 -2.3813 -0.3108 -0.2222 3.2402 3.5037 3.6181 3.6219 8.8372 9.0153 9.1513 9.1730 13.5995 13.8363 13.8475 13.8602 k = 0.5000-0.1176 0.5292 ( 1778 PWs) bands (ev): -8.6062 -8.5863 -8.5646 -8.5591 -8.1725 -8.1333 -8.1079 -8.1072 -8.0988 -8.0926 -2.3837 -2.3778 -0.3043 -0.2106 3.1940 3.4687 3.5793 3.5853 8.9856 9.1722 9.3022 9.3232 13.3921 13.6171 13.6290 13.6435 k = 0.5000-0.1069 0.5368 ( 1774 PWs) bands (ev): -8.6066 -8.5860 -8.5645 -8.5589 -8.1733 -8.1320 -8.1083 -8.1078 -8.0984 -8.0926 -2.3806 -2.3744 -0.2980 -0.1993 3.1501 3.4350 3.5430 3.5508 9.1385 9.3339 9.4590 9.4791 13.1849 13.3981 13.4102 13.4263 k = 0.5000-0.0962 0.5443 ( 1766 PWs) bands (ev): -8.6069 -8.5857 -8.5643 -8.5587 -8.1740 -8.1308 -8.1092 -8.1079 -8.0981 -8.0926 -2.3776 -2.3712 -0.2918 -0.1885 3.1092 3.4030 3.5095 3.5187 9.2952 9.5000 9.6211 9.6402 12.9786 13.1798 13.1914 13.2093 k = 0.5000-0.0855 0.5519 ( 1768 PWs) bands (ev): -8.6072 -8.5855 -8.5642 -8.5585 -8.1746 -8.1295 -8.1102 -8.1081 -8.0978 -8.0927 -2.3748 -2.3682 -0.2859 -0.1783 3.0714 3.3732 3.4791 3.4894 9.4549 9.6698 9.7884 9.8062 12.7742 12.9630 12.9733 12.9928 k = 0.5000-0.0748 0.5595 ( 1772 PWs) bands (ev): -8.6076 -8.5853 -8.5641 -8.5584 -8.1753 -8.1283 -8.1113 -8.1082 -8.0976 -8.0927 -2.3722 -2.3654 -0.2804 -0.1689 3.0372 3.3458 3.4519 3.4630 9.6168 9.8429 9.9604 9.9767 12.5728 12.7481 12.7562 12.7777 k = 0.5000-0.0642 0.5670 ( 1770 PWs) bands (ev): -8.6078 -8.5852 -8.5640 -8.5583 -8.1758 -8.1271 -8.1123 -8.1083 -8.0973 -8.0928 -2.3699 -2.3629 -0.2755 -0.1604 3.0069 3.3213 3.4281 3.4397 9.7794 10.0185 10.1369 10.1515 12.3757 12.5360 12.5407 12.5643 k = 0.5000-0.0535 0.5746 ( 1770 PWs) bands (ev): -8.6080 -8.5851 -8.5639 -8.5581 -8.1762 -8.1259 -8.1133 -8.1083 -8.0971 -8.0928 -2.3679 -2.3607 -0.2711 -0.1530 2.9807 3.3000 3.4078 3.4198 9.9409 10.1956 10.3176 10.3299 12.1847 12.3271 12.3274 12.3537 k = 0.5000-0.0428 0.5821 ( 1774 PWs) bands (ev): -8.6082 -8.5850 -8.5639 -8.5581 -8.1766 -8.1247 -8.1144 -8.1084 -8.0969 -8.0929 -2.3662 -2.3589 -0.2674 -0.1467 2.9590 3.2822 3.3911 3.4033 10.0983 10.3724 10.5021 10.5115 12.0029 12.1159 12.1232 12.1472 k = 0.5000-0.0321 0.5897 ( 1770 PWs) bands (ev): -8.6084 -8.5849 -8.5638 -8.5580 -8.1769 -8.1236 -8.1154 -8.1084 -8.0967 -8.0929 -2.3648 -2.3575 -0.2644 -0.1417 2.9419 3.2681 3.3781 3.3903 10.2461 10.5456 10.6900 10.6950 11.8347 11.9086 11.9242 11.9489 k = 0.5000-0.0214 0.5973 ( 1768 PWs) bands (ev): -8.6085 -8.5848 -8.5637 -8.5579 -8.1771 -8.1226 -8.1163 -8.1085 -8.0966 -8.0930 -2.3638 -2.3564 -0.2623 -0.1380 2.9296 3.2579 3.3687 3.3810 10.3747 10.7073 10.8778 10.8803 11.6794 11.7165 11.7306 11.7690 k = 0.5000-0.0107 0.6048 ( 1768 PWs) bands (ev): -8.6085 -8.5848 -8.5637 -8.5579 -8.1772 -8.1218 -8.1171 -8.1085 -8.0966 -8.0930 -2.3632 -2.3558 -0.2610 -0.1358 2.9221 3.2517 3.3631 3.3754 10.4676 10.8379 11.0493 11.0695 11.4961 11.5520 11.6007 11.6280 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5637 -8.5579 -8.1773 -8.1215 -8.1174 -8.1085 -8.0965 -8.0930 -2.3630 -2.3556 -0.2605 -0.1351 2.9197 3.2497 3.3612 3.3736 10.5025 10.8933 11.1463 11.2067 11.3572 11.4524 11.5618 11.5693 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5637 -8.5579 -8.1773 -8.1215 -8.1174 -8.1085 -8.0965 -8.0930 -2.3630 -2.3556 -0.2605 -0.1351 2.9197 3.2497 3.3612 3.3736 10.5025 10.8933 11.1463 11.2067 11.3572 11.4524 11.5618 11.5693 k = 0.4934 0.0114 0.6124 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5637 -8.5579 -8.1772 -8.1216 -8.1173 -8.1085 -8.0965 -8.0930 -2.3645 -2.3571 -0.2595 -0.1342 2.9179 3.2407 3.3628 3.3912 10.4747 10.8404 11.0865 11.1508 11.4411 11.4980 11.5966 11.6122 k = 0.4868 0.0228 0.6124 ( 1768 PWs) bands (ev): -8.6085 -8.5848 -8.5637 -8.5579 -8.1771 -8.1221 -8.1169 -8.1085 -8.0966 -8.0930 -2.3685 -2.3612 -0.2567 -0.1320 2.9123 3.2181 3.3795 3.4283 10.3856 10.6837 11.0037 11.1071 11.5697 11.5979 11.6856 11.7004 k = 0.4803 0.0342 0.6124 ( 1773 PWs) bands (ev): -8.6084 -8.5848 -8.5638 -8.5579 -8.1770 -8.1228 -8.1164 -8.1085 -8.0966 -8.0930 -2.3746 -2.3675 -0.2527 -0.1288 2.9025 3.1897 3.4112 3.4767 10.2436 10.4807 10.9493 11.0793 11.6889 11.7246 11.8042 11.8187 k = 0.4737 0.0456 0.6124 ( 1771 PWs) bands (ev): -8.6083 -8.5848 -8.5639 -8.5579 -8.1768 -8.1235 -8.1157 -8.1085 -8.0966 -8.0930 -2.3823 -2.3755 -0.2479 -0.1251 2.8893 3.1599 3.4551 3.5332 10.0699 10.2665 10.9133 11.0547 11.8052 11.8645 11.9373 11.9569 k = 0.4671 0.0570 0.6124 ( 1769 PWs) bands (ev): -8.6081 -8.5849 -8.5641 -8.5580 -8.1765 -8.1243 -8.1151 -8.1085 -8.0967 -8.0929 -2.3914 -2.3849 -0.2427 -0.1211 2.8737 3.1304 3.5093 3.5963 9.8818 10.0516 10.8861 11.0303 11.9279 12.0083 12.0794 12.1049 k = 0.4605 0.0684 0.6124 ( 1771 PWs) bands (ev): -8.6079 -8.5849 -8.5642 -8.5580 -8.1762 -8.1251 -8.1145 -8.1085 -8.0968 -8.0929 -2.4012 -2.3951 -0.2373 -0.1171 2.8566 3.1021 3.5721 3.6646 9.6891 9.8402 10.8629 11.0062 12.0575 12.1552 12.2272 12.2577 k = 0.4539 0.0798 0.6124 ( 1773 PWs) bands (ev): -8.6078 -8.5850 -8.5645 -8.5580 -8.1759 -8.1259 -8.1140 -8.1086 -8.0968 -8.0929 -2.4116 -2.4058 -0.2320 -0.1133 2.8389 3.0753 3.6416 3.7372 9.4974 9.6343 10.8418 10.9828 12.1926 12.3050 12.3785 12.4132 k = 0.4474 0.0912 0.6124 ( 1769 PWs) bands (ev): -8.6075 -8.5850 -8.5646 -8.5580 -8.1755 -8.1267 -8.1134 -8.1086 -8.0969 -8.0928 -2.4222 -2.4167 -0.2269 -0.1098 2.8212 3.0504 3.7164 3.8128 9.3100 9.4354 10.8221 10.9605 12.3323 12.4574 12.5317 12.5700 k = 0.4408 0.1026 0.6124 ( 1773 PWs) bands (ev): -8.6073 -8.5851 -8.5649 -8.5580 -8.1751 -8.1276 -8.1129 -8.1086 -8.0970 -8.0928 -2.4328 -2.4275 -0.2222 -0.1066 2.8041 3.0273 3.7950 3.8902 9.1294 9.2447 10.8038 10.9395 12.4752 12.6121 12.6856 12.7268 k = 0.4342 0.1140 0.6124 ( 1773 PWs) bands (ev): -8.6071 -8.5852 -8.5651 -8.5580 -8.1747 -8.1284 -8.1124 -8.1086 -8.0970 -8.0927 -2.4429 -2.4380 -0.2179 -0.1039 2.7879 3.0062 3.8757 3.9681 8.9575 9.0636 10.7869 10.9202 12.6204 12.7686 12.8391 12.8827 k = 0.4276 0.1253 0.6124 ( 1773 PWs) bands (ev): -8.6069 -8.5852 -8.5654 -8.5580 -8.1743 -8.1291 -8.1120 -8.1086 -8.0971 -8.0927 -2.4526 -2.4479 -0.2142 -0.1015 2.7729 2.9872 3.9569 4.0450 8.7963 8.8934 10.7715 10.9026 12.7667 12.9265 12.9911 13.0363 k = 0.4211 0.1367 0.6124 ( 1775 PWs) bands (ev): -8.6067 -8.5853 -8.5656 -8.5580 -8.1739 -8.1298 -8.1116 -8.1087 -8.0971 -8.0926 -2.4615 -2.4570 -0.2109 -0.0996 2.7592 2.9704 4.0368 4.1192 8.6477 8.7356 10.7576 10.8869 12.9128 13.0851 13.1403 13.1860 k = 0.4145 0.1481 0.6124 ( 1771 PWs) bands (ev): -8.6064 -8.5854 -8.5658 -8.5580 -8.1735 -8.1304 -8.1113 -8.1087 -8.0971 -8.0926 -2.4695 -2.4652 -0.2082 -0.0980 2.7472 2.9557 4.1135 4.1887 8.5137 8.5920 10.7454 10.8732 13.0567 13.2434 13.2852 13.3299 k = 0.4079 0.1595 0.6124 ( 1777 PWs) bands (ev): -8.6063 -8.5855 -8.5660 -8.5580 -8.1731 -8.1310 -8.1110 -8.1087 -8.0972 -8.0926 -2.4765 -2.4724 -0.2059 -0.0968 2.7368 2.9432 4.1849 4.2515 8.3962 8.4643 10.7349 10.8615 13.1958 13.3997 13.4240 13.4656 k = 0.4013 0.1709 0.6124 ( 1775 PWs) bands (ev): -8.6061 -8.5855 -8.5661 -8.5580 -8.1728 -8.1315 -8.1107 -8.1087 -8.0972 -8.0925 -2.4824 -2.4784 -0.2041 -0.0958 2.7282 2.9330 4.2488 4.3056 8.2975 8.3546 10.7263 10.8518 13.3260 13.5462 13.5594 13.5905 k = 0.3947 0.1823 0.6124 ( 1775 PWs) bands (ev): -8.6060 -8.5856 -8.5663 -8.5580 -8.1726 -8.1319 -8.1106 -8.1087 -8.0973 -8.0925 -2.4870 -2.4832 -0.2027 -0.0951 2.7215 2.9250 4.3029 4.3489 8.2195 8.2649 10.7195 10.8443 13.4410 13.6634 13.6968 13.7071 k = 0.3882 0.1937 0.6124 ( 1773 PWs) bands (ev): -8.6059 -8.5856 -8.5663 -8.5580 -8.1724 -8.1321 -8.1104 -8.1087 -8.0973 -8.0925 -2.4904 -2.4866 -0.2017 -0.0946 2.7166 2.9193 4.3449 4.3798 8.1640 8.1975 10.7147 10.8389 13.5327 13.7526 13.7983 13.8331 k = 0.3816 0.2051 0.6124 ( 1774 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1323 -8.1103 -8.1088 -8.0973 -8.0925 -2.4924 -2.4887 -0.2011 -0.0943 2.7137 2.9158 4.3724 4.3974 8.1318 8.1546 10.7118 10.8356 13.5922 13.8081 13.8730 13.9306 k = 0.3750 0.2165 0.6124 ( 1780 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1324 -8.1103 -8.1088 -8.0973 -8.0925 -2.4931 -2.4894 -0.2009 -0.0943 2.7127 2.9147 4.3823 4.4028 8.1217 8.1394 10.7108 10.8346 13.6128 13.8270 13.9024 13.9689 k = 0.3750 0.2165 0.6124 ( 1780 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1324 -8.1103 -8.1088 -8.0973 -8.0925 -2.4931 -2.4894 -0.2009 -0.0943 2.7127 2.9147 4.3823 4.4028 8.1217 8.1394 10.7108 10.8346 13.6128 13.8270 13.9024 13.9689 k = 0.3683 0.2126 0.6014 ( 1776 PWs) bands (ev): -8.6059 -8.5854 -8.5666 -8.5579 -8.1725 -8.1315 -8.1113 -8.1090 -8.0970 -8.0925 -2.5169 -2.5137 -0.1732 -0.0632 2.6748 2.8800 4.4260 4.4460 8.1609 8.1787 10.9475 11.0822 13.4914 13.6920 13.7610 13.8249 k = 0.3616 0.2088 0.5905 ( 1776 PWs) bands (ev): -8.6059 -8.5852 -8.5667 -8.5578 -8.1727 -8.1307 -8.1124 -8.1092 -8.0967 -8.0925 -2.5446 -2.5420 -0.1420 -0.0291 2.6444 2.8525 4.4717 4.4911 8.2014 8.2193 11.1831 11.3320 13.3767 13.5597 13.6217 13.6825 k = 0.3549 0.2049 0.5796 ( 1776 PWs) bands (ev): -8.6058 -8.5850 -8.5668 -8.5578 -8.1729 -8.1299 -8.1134 -8.1093 -8.0964 -8.0926 -2.5765 -2.5744 -0.1070 0.0083 2.6218 2.8324 4.5191 4.5381 8.2430 8.2612 11.4143 11.5823 13.2714 13.4298 13.4862 13.5424 k = 0.3482 0.2010 0.5686 ( 1766 PWs) bands (ev): -8.6057 -8.5849 -8.5669 -8.5577 -8.1729 -8.1291 -8.1144 -8.1095 -8.0961 -8.0926 -2.6124 -2.6111 -0.0679 0.0492 2.6069 2.8197 4.5684 4.5870 8.2856 8.3043 11.6354 11.8307 13.1793 13.3012 13.3573 13.4055 k = 0.3415 0.1972 0.5577 ( 1766 PWs) bands (ev): -8.6056 -8.5847 -8.5670 -8.5578 -8.1728 -8.1284 -8.1155 -8.1096 -8.0959 -8.0926 -2.6525 -2.6519 -0.0248 0.0939 2.5997 2.8144 4.6193 4.6376 8.3290 8.3484 11.8369 12.0721 13.1056 13.1720 13.2401 13.2753 k = 0.3348 0.1933 0.5468 ( 1768 PWs) bands (ev): -8.6054 -8.5846 -8.5671 -8.5580 -8.1727 -8.1277 -8.1166 -8.1098 -8.0957 -8.0927 -2.6968 -2.6967 0.0228 0.1426 2.6000 2.8163 4.6719 4.6899 8.3730 8.3933 12.0028 12.2958 13.0415 13.0465 13.1424 13.1687 k = 0.3281 0.1894 0.5358 ( 1782 PWs) bands (ev): -8.6052 -8.5846 -8.5673 -8.5582 -8.1726 -8.1271 -8.1177 -8.1100 -8.0956 -8.0928 -2.7457 -2.7448 0.0748 0.1953 2.6078 2.8253 4.7259 4.7437 8.4175 8.4389 12.1127 12.4757 12.9106 12.9576 13.0789 13.1426 k = 0.3214 0.1856 0.5249 ( 1782 PWs) bands (ev): -8.6048 -8.5845 -8.5674 -8.5584 -8.1723 -8.1264 -8.1188 -8.1101 -8.0955 -8.0929 -2.7982 -2.7967 0.1313 0.2523 2.6228 2.8413 4.7814 4.7991 8.4622 8.4850 12.1561 12.5658 12.7804 12.8387 13.0632 13.1815 k = 0.3147 0.1817 0.5140 ( 1786 PWs) bands (ev): -8.6045 -8.5845 -8.5676 -8.5587 -8.1720 -8.1258 -8.1198 -8.1103 -8.0954 -8.0930 -2.8543 -2.8520 0.1924 0.3135 2.6448 2.8639 4.8382 4.8558 8.5069 8.5313 12.1446 12.5561 12.6520 12.7142 13.0411 13.1813 k = 0.3080 0.1778 0.5030 ( 1784 PWs) bands (ev): -8.6040 -8.5844 -8.5677 -8.5590 -8.1716 -8.1252 -8.1209 -8.1104 -8.0954 -8.0930 -2.9135 -2.9107 0.2581 0.3792 2.6734 2.8931 4.8963 4.9138 8.5513 8.5775 12.0986 12.4932 12.5270 12.5900 12.9617 13.1017 k = 0.3013 0.1740 0.4921 ( 1786 PWs) bands (ev): -8.6036 -8.5843 -8.5678 -8.5594 -8.1711 -8.1246 -8.1219 -8.1105 -8.0954 -8.0931 -2.9756 -2.9722 0.3284 0.4492 2.7085 2.9286 4.9555 4.9730 8.5950 8.6234 12.0341 12.3940 12.4221 12.4678 12.8515 12.9896 k = 0.2946 0.1701 0.4811 ( 1784 PWs) bands (ev): -8.6030 -8.5843 -8.5679 -8.5598 -8.1705 -8.1241 -8.1229 -8.1106 -8.0954 -8.0932 -3.0402 -3.0364 0.4032 0.5237 2.7497 2.9700 5.0157 5.0333 8.6377 8.6686 11.9602 12.2734 12.3356 12.3482 12.7311 12.8691 k = 0.2879 0.1662 0.4702 ( 1784 PWs) bands (ev): -8.6025 -8.5842 -8.5681 -8.5603 -8.1699 -8.1243 -8.1231 -8.1107 -8.0955 -8.0933 -3.1070 -3.1028 0.4825 0.6025 2.7968 3.0173 5.0768 5.0945 8.6791 8.7128 11.8816 12.1532 12.2318 12.2507 12.6083 12.7478 k = 0.2812 0.1624 0.4593 ( 1782 PWs) bands (ev): -8.6018 -8.5841 -8.5682 -8.5608 -8.1693 -8.1252 -8.1227 -8.1108 -8.0955 -8.0934 -3.1757 -3.1712 0.5662 0.6857 2.8495 3.0700 5.1387 5.1565 8.7187 8.7557 11.8010 12.0350 12.1190 12.1679 12.4864 12.6287 k = 0.2746 0.1585 0.4483 ( 1778 PWs) bands (ev): -8.6012 -8.5841 -8.5683 -8.5613 -8.1686 -8.1262 -8.1222 -8.1108 -8.0957 -8.0935 -3.2459 -3.2412 0.6543 0.7732 2.9075 3.1281 5.2012 5.2192 8.7562 8.7968 11.7195 11.9191 12.0102 12.0874 12.3678 12.5133 k = 0.2679 0.1546 0.4374 ( 1788 PWs) bands (ev): -8.6005 -8.5841 -8.5685 -8.5619 -8.1679 -8.1273 -8.1217 -8.1109 -8.0959 -8.0937 -3.3173 -3.3124 0.7466 0.8650 2.9705 3.1912 5.2643 5.2825 8.7909 8.8356 11.6374 11.8056 11.9057 12.0089 12.2542 12.4029 k = 0.2612 0.1508 0.4265 ( 1788 PWs) bands (ev): -8.5998 -8.5840 -8.5686 -8.5625 -8.1671 -8.1283 -8.1211 -8.1109 -8.0961 -8.0938 -3.3896 -3.3846 0.8432 0.9609 3.0384 3.2590 5.3277 5.3462 8.8226 8.8718 11.5548 11.6947 11.8060 11.9307 12.1485 12.2987 k = 0.2545 0.1469 0.4155 ( 1788 PWs) bands (ev): -8.5990 -8.5839 -8.5688 -8.5631 -8.1663 -8.1292 -8.1206 -8.1109 -8.0963 -8.0939 -3.4625 -3.4575 0.9438 1.0609 3.1108 3.3315 5.3914 5.4102 8.8507 8.9049 11.4711 11.5864 11.7111 11.8499 12.0541 12.2019 k = 0.2478 0.1430 0.4046 ( 1780 PWs) bands (ev): -8.5982 -8.5838 -8.5689 -8.5637 -8.1655 -8.1302 -8.1200 -8.1109 -8.0966 -8.0941 -3.5357 -3.5307 1.0485 1.1650 3.1875 3.4084 5.4551 5.4743 8.8749 8.9345 11.3864 11.4808 11.6205 11.7635 11.9747 12.1139 k = 0.2411 0.1392 0.3937 ( 1788 PWs) bands (ev): -8.5974 -8.5838 -8.5691 -8.5644 -8.1647 -8.1312 -8.1195 -8.1109 -8.0969 -8.0942 -3.6090 -3.6041 1.1571 1.2730 3.2683 3.4894 5.5188 5.5384 8.8948 8.9602 11.3004 11.3777 11.5333 11.6707 11.9111 12.0359 k = 0.2344 0.1353 0.3827 ( 1788 PWs) bands (ev): -8.5965 -8.5837 -8.5693 -8.5650 -8.1638 -8.1321 -8.1190 -8.1109 -8.0972 -8.0944 -3.6821 -3.6773 1.2696 1.3849 3.3530 3.5744 5.5822 5.6024 8.9100 8.9816 11.2137 11.2775 11.4483 11.5736 11.8619 11.9691 k = 0.2277 0.1315 0.3718 ( 1784 PWs) bands (ev): -8.5956 -8.5836 -8.5694 -8.5657 -8.1629 -8.1330 -8.1184 -8.1109 -8.0975 -8.0946 -3.7549 -3.7502 1.3860 1.5007 3.4414 3.6632 5.6453 5.6660 8.9205 8.9985 11.1268 11.1799 11.3644 11.4744 11.8246 11.9144 k = 0.2210 0.1276 0.3609 ( 1784 PWs) bands (ev): -8.5948 -8.5835 -8.5696 -8.5664 -8.1620 -8.1339 -8.1179 -8.1108 -8.0979 -8.0948 -3.8270 -3.8225 1.5060 1.6201 3.5332 3.7555 5.7078 5.7292 8.9259 9.0107 11.0402 11.0852 11.2806 11.3750 11.7972 11.8717 k = 0.2143 0.1237 0.3499 ( 1785 PWs) bands (ev): -8.5939 -8.5834 -8.5698 -8.5671 -8.1611 -8.1348 -8.1174 -8.1107 -8.0983 -8.0950 -3.8984 -3.8940 1.6297 1.7433 3.6283 3.8512 5.7696 5.7917 8.9264 9.0180 10.9545 10.9932 11.1967 11.2767 11.7782 11.8405 k = 0.2076 0.1199 0.3390 ( 1785 PWs) bands (ev): -8.5929 -8.5833 -8.5700 -8.5677 -8.1602 -8.1356 -8.1169 -8.1106 -8.0987 -8.0952 -3.9688 -3.9646 1.7569 1.8701 3.7265 3.9501 5.8306 5.8534 8.9221 9.0205 10.8702 10.9040 11.1126 11.1800 11.7662 11.8197 k = 0.2009 0.1160 0.3281 ( 1769 PWs) bands (ev): -8.5919 -8.5831 -8.5701 -8.5683 -8.1593 -8.1364 -8.1163 -8.1104 -8.0990 -8.0953 -4.0381 -4.0341 1.8877 2.0003 3.8276 4.0521 5.8905 5.9143 8.9132 9.0183 10.7877 10.8177 11.0288 11.0856 11.7601 11.8077 k = 0.1942 0.1121 0.3171 ( 1777 PWs) bands (ev): -8.5911 -8.5830 -8.5703 -8.5690 -8.1584 -8.1372 -8.1158 -8.1103 -8.0995 -8.0956 -4.1061 -4.1024 2.0218 2.1341 3.9313 4.1568 5.9492 5.9740 8.8999 9.0115 10.7072 10.7342 10.9455 10.9934 11.7584 11.8028 k = 0.1875 0.1083 0.3062 ( 1781 PWs) bands (ev): -8.5902 -8.5829 -8.5705 -8.5697 -8.1576 -8.1380 -8.1153 -8.1102 -8.0999 -8.0959 -4.1727 -4.1692 2.1594 2.2712 4.0376 4.2641 6.0067 6.0325 8.8826 9.0006 10.6289 10.6535 10.8633 10.9039 11.7596 11.8029 k = 0.1808 0.1044 0.2953 ( 1781 PWs) bands (ev): -8.5892 -8.5827 -8.5707 -8.5703 -8.1567 -8.1388 -8.1147 -8.1100 -8.1003 -8.0961 -4.2378 -4.2346 2.3003 2.4116 4.1461 4.3739 6.0627 6.0896 8.8617 8.9857 10.5529 10.5757 10.7825 10.8170 11.7619 11.8059 k = 0.1741 0.1005 0.2843 ( 1777 PWs) bands (ev): -8.5883 -8.5826 -8.5709 -8.5709 -8.1559 -8.1395 -8.1142 -8.1098 -8.1007 -8.0964 -4.3013 -4.2983 2.4443 2.5553 4.2567 4.4858 6.1170 6.1453 8.8376 8.9673 10.4794 10.5007 10.7035 10.7329 11.7634 11.8095 k = 0.1674 0.0967 0.2734 ( 1781 PWs) bands (ev): -8.5875 -8.5824 -8.5716 -8.5711 -8.1551 -8.1402 -8.1137 -8.1096 -8.1011 -8.0967 -4.3630 -4.3602 2.5916 2.7021 4.3691 4.5997 6.1697 6.1993 8.8107 8.9458 10.4085 10.4286 10.6264 10.6517 11.7615 11.8111 k = 0.1607 0.0928 0.2624 ( 1781 PWs) bands (ev): -8.5866 -8.5822 -8.5721 -8.5714 -8.1544 -8.1409 -8.1131 -8.1094 -8.1015 -8.0970 -4.4229 -4.4204 2.7419 2.8520 4.4832 4.7153 6.2206 6.2517 8.7815 8.9216 10.3401 10.3593 10.5516 10.5734 11.7539 11.8079 k = 0.1540 0.0889 0.2515 ( 1787 PWs) bands (ev): -8.5858 -8.5820 -8.5727 -8.5716 -8.1537 -8.1415 -8.1126 -8.1092 -8.1019 -8.0973 -4.4809 -4.4786 2.8952 3.0048 4.5985 4.8324 6.2696 6.3023 8.7503 8.8949 10.2744 10.2928 10.4791 10.4980 11.7377 11.7969 k = 0.1473 0.0851 0.2406 ( 1783 PWs) bands (ev): -8.5849 -8.5818 -8.5732 -8.5718 -8.1529 -8.1421 -8.1121 -8.1089 -8.1023 -8.0976 -4.5368 -4.5348 3.0514 3.1606 4.7150 4.9506 6.3166 6.3511 8.7175 8.8662 10.2114 10.2291 10.4091 10.4255 11.7103 11.7753 k = 0.1406 0.0812 0.2296 ( 1781 PWs) bands (ev): -8.5841 -8.5816 -8.5737 -8.5721 -8.1523 -8.1427 -8.1116 -8.1086 -8.1026 -8.0979 -4.5908 -4.5889 3.2105 3.3192 4.8322 5.0696 6.3617 6.3980 8.6833 8.8356 10.1510 10.1682 10.3418 10.3561 11.6691 11.7402 k = 0.1339 0.0773 0.2187 ( 1795 PWs) bands (ev): -8.5834 -8.5815 -8.5742 -8.5724 -8.1517 -8.1433 -8.1111 -8.1084 -8.1030 -8.0982 -4.6425 -4.6409 3.3723 3.4804 4.9499 5.1891 6.4047 6.4431 8.6479 8.8035 10.0933 10.1100 10.2771 10.2897 11.6120 11.6892 k = 0.1272 0.0735 0.2078 ( 1797 PWs) bands (ev): -8.5827 -8.5813 -8.5747 -8.5726 -8.1511 -8.1438 -8.1106 -8.1082 -8.1033 -8.0986 -4.6921 -4.6907 3.5367 3.6442 5.0678 5.3086 6.4458 6.4863 8.6116 8.7699 10.0383 10.0546 10.2152 10.2263 11.5379 11.6208 k = 0.1205 0.0696 0.1968 ( 1797 PWs) bands (ev): -8.5820 -8.5811 -8.5751 -8.5729 -8.1506 -8.1442 -8.1101 -8.1079 -8.1036 -8.0989 -4.7394 -4.7382 3.7035 3.8104 5.1853 5.4278 6.4849 6.5276 8.5744 8.7348 9.9859 10.0018 10.1562 10.1660 11.4466 11.5343 k = 0.1138 0.0657 0.1859 ( 1789 PWs) bands (ev): -8.5813 -8.5808 -8.5754 -8.5731 -8.1501 -8.1446 -8.1096 -8.1075 -8.1039 -8.0992 -4.7844 -4.7834 3.8728 3.9789 5.3022 5.5461 6.5223 6.5672 8.5365 8.6982 9.9362 9.9515 10.1001 10.1087 11.3390 11.4304 k = 0.1071 0.0619 0.1750 ( 1789 PWs) bands (ev): -8.5807 -8.5806 -8.5758 -8.5733 -8.1496 -8.1450 -8.1091 -8.1072 -8.1041 -8.0995 -4.8271 -4.8262 4.0442 4.1495 5.4180 5.6628 6.5579 6.6051 8.4976 8.6600 9.8890 9.9038 10.0469 10.0546 11.2169 11.3106 k = 0.1004 0.0580 0.1640 ( 1791 PWs) bands (ev): -8.5803 -8.5802 -8.5761 -8.5736 -8.1492 -8.1454 -8.1087 -8.1069 -8.1044 -8.0999 -4.8674 -4.8666 4.2176 4.3218 5.5321 5.7774 6.5921 6.6415 8.4577 8.6198 9.8443 9.8586 9.9968 10.0036 11.0828 11.1773 k = 0.0938 0.0541 0.1531 ( 1789 PWs) bands (ev): -8.5801 -8.5797 -8.5764 -8.5739 -8.1489 -8.1457 -8.1082 -8.1066 -8.1046 -8.1002 -4.9052 -4.9046 4.3927 4.4958 5.6441 5.8890 6.6252 6.6765 8.4165 8.5770 9.8021 9.8156 9.9498 9.9558 10.9398 11.0334 k = 0.0871 0.0503 0.1422 ( 1789 PWs) bands (ev): -8.5798 -8.5792 -8.5766 -8.5741 -8.1485 -8.1460 -8.1078 -8.1063 -8.1047 -8.1006 -4.9406 -4.9401 4.5694 4.6709 5.7534 5.9967 6.6574 6.7102 8.3736 8.5312 9.7622 9.7748 9.9058 9.9111 10.7911 10.8822 k = 0.0804 0.0464 0.1312 ( 1791 PWs) bands (ev): -8.5796 -8.5788 -8.5768 -8.5744 -8.1483 -8.1462 -8.1074 -8.1061 -8.1049 -8.1009 -4.9735 -4.9731 4.7470 4.8468 5.8595 6.0994 6.6894 6.7430 8.3283 8.4813 9.7245 9.7361 9.8651 9.8698 10.6400 10.7267 k = 0.0737 0.0425 0.1203 ( 1791 PWs) bands (ev): -8.5794 -8.5784 -8.5770 -8.5746 -8.1480 -8.1464 -8.1070 -8.1058 -8.1050 -8.1013 -5.0038 -5.0035 4.9253 5.0228 5.9620 6.1962 6.7217 6.7749 8.2800 8.4262 9.6889 9.6992 9.8275 9.8316 10.4898 10.5704 k = 0.0670 0.0387 0.1094 ( 1799 PWs) bands (ev): -8.5792 -8.5781 -8.5771 -8.5749 -8.1478 -8.1466 -8.1067 -8.1056 -8.1051 -8.1016 -5.0316 -5.0314 5.1036 5.1981 6.0604 6.2857 6.7548 6.8062 8.2275 8.3647 9.6552 9.6640 9.7932 9.7968 10.3440 10.4166 k = 0.0603 0.0348 0.0984 ( 1799 PWs) bands (ev): -8.5789 -8.5779 -8.5773 -8.5752 -8.1477 -8.1468 -8.1063 -8.1053 -8.1051 -8.1020 -5.0568 -5.0567 5.2808 5.3716 6.1547 6.3672 6.7895 6.8371 8.1696 8.2952 9.6233 9.6302 9.7622 9.7654 10.2059 10.2687 k = 0.0536 0.0309 0.0875 ( 1803 PWs) bands (ev): -8.5787 -8.5776 -8.5773 -8.5754 -8.1475 -8.1469 -8.1060 -8.1052 -8.1051 -8.1023 -5.0795 -5.0793 5.4558 5.5413 6.2454 6.4404 6.8260 6.8675 8.1048 8.2162 9.5926 9.5975 9.7345 9.7373 10.0787 10.1302 k = 0.0469 0.0271 0.0765 ( 1811 PWs) bands (ev): -8.5785 -8.5775 -8.5774 -8.5757 -8.1474 -8.1470 -8.1057 -8.1052 -8.1050 -8.1027 -5.0995 -5.0994 5.6264 5.7046 6.3340 6.5062 6.8637 6.8974 8.0317 8.1266 9.5629 9.5656 9.7101 9.7126 9.9655 10.0047 k = 0.0402 0.0232 0.0656 ( 1811 PWs) bands (ev): -8.5783 -8.5775 -8.5774 -8.5759 -8.1474 -8.1471 -8.1054 -8.1052 -8.1048 -8.1030 -5.1168 -5.1168 5.7896 5.8574 6.4232 6.5672 6.9014 6.9264 7.9489 8.0255 9.5338 9.5344 9.6891 9.6912 9.8687 9.8956 k = 0.0335 0.0193 0.0547 ( 1809 PWs) bands (ev): -8.5781 -8.5774 -8.5772 -8.5762 -8.1473 -8.1471 -8.1052 -8.1051 -8.1046 -8.1033 -5.1316 -5.1315 5.9405 5.9937 6.5176 6.6284 6.9375 6.9539 7.8554 7.9132 9.5039 9.5048 9.6714 9.6732 9.7897 9.8056 k = 0.0268 0.0155 0.0437 ( 1809 PWs) bands (ev): -8.5779 -8.5774 -8.5772 -8.5764 -8.1472 -8.1472 -8.1051 -8.1050 -8.1045 -8.1035 -5.1436 -5.1436 6.0718 6.1072 6.6220 6.6969 6.9697 6.9789 7.7512 7.7909 9.4749 9.4763 9.6570 9.6585 9.7287 9.7363 k = 0.0201 0.0116 0.0328 ( 1807 PWs) bands (ev): -8.5777 -8.5773 -8.5771 -8.5766 -8.1472 -8.1472 -8.1049 -8.1048 -8.1045 -8.1038 -5.1530 -5.1530 6.1754 6.1933 6.7383 6.7795 6.9963 7.0004 7.6379 7.6614 9.4490 9.4501 9.6459 9.6471 9.6844 9.6869 k = 0.0134 0.0077 0.0219 ( 1807 PWs) bands (ev): -8.5775 -8.5773 -8.5771 -8.5768 -8.1472 -8.1472 -8.1048 -8.1046 -8.1044 -8.1040 -5.1597 -5.1597 6.2463 6.2521 6.8615 6.8778 7.0159 7.0171 7.5200 7.5305 9.4283 9.4287 9.6380 9.6388 9.6548 9.6550 k = 0.0067 0.0039 0.0109 ( 1807 PWs) bands (ev): -8.5773 -8.5772 -8.5771 -8.5770 -8.1472 -8.1472 -8.1047 -8.1045 -8.1044 -8.1043 -5.1638 -5.1638 6.2855 6.2863 6.9755 6.9784 7.0277 7.0278 7.4105 7.4127 9.4149 9.4149 9.6334 9.6338 9.6374 9.6378 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.5772 -8.5772 -8.5772 -8.5772 -8.1472 -8.1472 -8.1045 -8.1045 -8.1045 -8.1045 -5.1651 -5.1651 6.2977 6.2977 7.0316 7.0316 7.0316 7.0316 7.3552 7.3552 9.4102 9.4102 9.6320 9.6320 9.6320 9.6320 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -8.5772 -8.5772 -8.5772 -8.5772 -8.1472 -8.1472 -8.1045 -8.1045 -8.1045 -8.1045 -5.1651 -5.1651 6.2977 6.2977 7.0316 7.0316 7.0316 7.0316 7.3552 7.3552 9.4102 9.4102 9.6320 9.6320 9.6320 9.6320 k = 0.0109 0.0063 0.0044 ( 1807 PWs) bands (ev): -8.5773 -8.5772 -8.5772 -8.5770 -8.1472 -8.1472 -8.1047 -8.1045 -8.1045 -8.1043 -5.1638 -5.1638 6.2860 6.2860 6.9767 6.9767 7.0288 7.0289 7.4108 7.4108 9.4149 9.4149 9.6354 9.6354 9.6354 9.6361 k = 0.0217 0.0126 0.0089 ( 1807 PWs) bands (ev): -8.5775 -8.5772 -8.5772 -8.5768 -8.1472 -8.1472 -8.1048 -8.1045 -8.1045 -8.1040 -5.1598 -5.1598 6.2493 6.2493 6.8695 6.8695 7.0204 7.0206 7.5218 7.5218 9.4290 9.4290 9.6457 9.6457 9.6460 9.6474 k = 0.0326 0.0188 0.0133 ( 1807 PWs) bands (ev): -8.5777 -8.5772 -8.5772 -8.5766 -8.1472 -8.1472 -8.1049 -8.1046 -8.1046 -8.1038 -5.1532 -5.1532 6.1829 6.1829 6.7609 6.7609 7.0068 7.0071 7.6410 7.6410 9.4526 9.4526 9.6638 9.6640 9.6640 9.6658 k = 0.0435 0.0251 0.0177 ( 1810 PWs) bands (ev): -8.5778 -8.5773 -8.5773 -8.5764 -8.1472 -8.1472 -8.1051 -8.1048 -8.1048 -8.1035 -5.1439 -5.1439 6.0834 6.0834 6.6682 6.6682 6.9881 6.9884 7.7538 7.7538 9.4852 9.4852 9.6882 9.6909 9.6917 9.6917 k = 0.0543 0.0314 0.0222 ( 1810 PWs) bands (ev): -8.5780 -8.5774 -8.5774 -8.5762 -8.1472 -8.1472 -8.1051 -8.1050 -8.1050 -8.1032 -5.1319 -5.1319 5.9534 5.9534 6.5942 6.5942 6.9647 6.9652 7.8539 7.8539 9.5259 9.5259 9.7189 9.7223 9.7312 9.7312 k = 0.0652 0.0377 0.0266 ( 1810 PWs) bands (ev): -8.5781 -8.5775 -8.5775 -8.5759 -8.1472 -8.1472 -8.1052 -8.1052 -8.1052 -8.1029 -5.1174 -5.1174 5.7999 5.7999 6.5347 6.5347 6.9372 6.9376 7.9380 7.9380 9.5724 9.5724 9.7552 9.7593 9.7858 9.7858 k = 0.0761 0.0439 0.0311 ( 1810 PWs) bands (ev): -8.5783 -8.5776 -8.5776 -8.5757 -8.1472 -8.1472 -8.1054 -8.1054 -8.1052 -8.1025 -5.1002 -5.1002 5.6309 5.6309 6.4839 6.4839 6.9058 6.9063 8.0045 8.0045 9.6221 9.6221 9.7966 9.8013 9.8582 9.8582 k = 0.0870 0.0502 0.0355 ( 1804 PWs) bands (ev): -8.5784 -8.5776 -8.5776 -8.5755 -8.1472 -8.1472 -8.1057 -8.1057 -8.1052 -8.1021 -5.0805 -5.0805 5.4518 5.4518 6.4376 6.4376 6.8712 6.8718 8.0534 8.0534 9.6729 9.6729 9.8423 9.8476 9.9495 9.9495 k = 0.0978 0.0565 0.0399 ( 1798 PWs) bands (ev): -8.5784 -8.5777 -8.5777 -8.5753 -8.1472 -8.1472 -8.1060 -8.1060 -8.1051 -8.1017 -5.0581 -5.0581 5.2665 5.2665 6.3933 6.3933 6.8338 6.8344 8.0859 8.0859 9.7242 9.7242 9.8917 9.8976 10.0585 10.0585 k = 0.1087 0.0628 0.0444 ( 1795 PWs) bands (ev): -8.5785 -8.5779 -8.5779 -8.5751 -8.1472 -8.1472 -8.1063 -8.1063 -8.1050 -8.1013 -5.0332 -5.0332 5.0772 5.0772 6.3497 6.3497 6.7941 6.7947 8.1037 8.1037 9.7762 9.7762 9.9439 9.9504 10.1828 10.1828 k = 0.1196 0.0690 0.0488 ( 1796 PWs) bands (ev): -8.5786 -8.5780 -8.5780 -8.5749 -8.1472 -8.1472 -8.1067 -8.1067 -8.1049 -8.1009 -5.0057 -5.0057 4.8854 4.8854 6.3063 6.3063 6.7525 6.7531 8.1091 8.1091 9.8290 9.8290 9.9982 10.0052 10.3193 10.3193 k = 0.1304 0.0753 0.0532 ( 1790 PWs) bands (ev): -8.5786 -8.5782 -8.5782 -8.5746 -8.1472 -8.1472 -8.1071 -8.1071 -8.1047 -8.1005 -4.9758 -4.9758 4.6924 4.6924 6.2627 6.2627 6.7095 6.7101 8.1044 8.1044 9.8826 9.8826 10.0539 10.0615 10.4657 10.4657 k = 0.1413 0.0816 0.0577 ( 1796 PWs) bands (ev): -8.5787 -8.5784 -8.5784 -8.5745 -8.1472 -8.1472 -8.1075 -8.1075 -8.1046 -8.1001 -4.9433 -4.9433 4.4989 4.4989 6.2188 6.2188 6.6653 6.6659 8.0915 8.0915 9.9367 9.9367 10.1102 10.1184 10.6196 10.6196 k = 0.1522 0.0879 0.0621 ( 1790 PWs) bands (ev): -8.5787 -8.5785 -8.5785 -8.5742 -8.1472 -8.1472 -8.1079 -8.1079 -8.1044 -8.0996 -4.9085 -4.9085 4.3054 4.3054 6.1747 6.1747 6.6205 6.6210 8.0723 8.0723 9.9909 9.9909 10.1664 10.1751 10.7795 10.7795 k = 0.1630 0.0941 0.0666 ( 1793 PWs) bands (ev): -8.5787 -8.5787 -8.5787 -8.5741 -8.1472 -8.1472 -8.1084 -8.1084 -8.1042 -8.0992 -4.8712 -4.8712 4.1124 4.1124 6.1306 6.1306 6.5752 6.5757 8.0482 8.0482 10.0446 10.0446 10.2219 10.2310 10.9440 10.9440 k = 0.1739 0.1004 0.0710 ( 1793 PWs) bands (ev): -8.5790 -8.5790 -8.5787 -8.5739 -8.1472 -8.1472 -8.1089 -8.1089 -8.1040 -8.0988 -4.8315 -4.8315 3.9204 3.9204 6.0865 6.0865 6.5297 6.5302 8.0203 8.0203 10.0973 10.0973 10.2758 10.2854 11.1122 11.1122 k = 0.1848 0.1067 0.0754 ( 1793 PWs) bands (ev): -8.5792 -8.5792 -8.5787 -8.5737 -8.1472 -8.1472 -8.1093 -8.1093 -8.1037 -8.0983 -4.7896 -4.7896 3.7297 3.7297 6.0427 6.0427 6.4843 6.4848 7.9898 7.9898 10.1485 10.1485 10.3277 10.3376 11.2832 11.2832 k = 0.1957 0.1130 0.0799 ( 1787 PWs) bands (ev): -8.5794 -8.5794 -8.5787 -8.5735 -8.1471 -8.1471 -8.1098 -8.1098 -8.1034 -8.0979 -4.7454 -4.7454 3.5405 3.5405 5.9992 5.9992 6.4393 6.4397 7.9573 7.9573 10.1976 10.1976 10.3768 10.3871 11.4565 11.4565 k = 0.2065 0.1192 0.0843 ( 1787 PWs) bands (ev): -8.5796 -8.5796 -8.5786 -8.5734 -8.1471 -8.1471 -8.1104 -8.1104 -8.1031 -8.0975 -4.6989 -4.6989 3.3532 3.3532 5.9562 5.9562 6.3947 6.3951 7.9236 7.9236 10.2441 10.2441 10.4227 10.4332 11.6316 11.6316 k = 0.2174 0.1255 0.0887 ( 1787 PWs) bands (ev): -8.5799 -8.5799 -8.5786 -8.5732 -8.1471 -8.1471 -8.1109 -8.1109 -8.1027 -8.0970 -4.6504 -4.6504 3.1679 3.1679 5.9139 5.9139 6.3508 6.3512 7.8892 7.8892 10.2876 10.2876 10.4650 10.4756 11.8082 11.8082 k = 0.2283 0.1318 0.0932 ( 1793 PWs) bands (ev): -8.5801 -8.5801 -8.5786 -8.5732 -8.1471 -8.1471 -8.1114 -8.1114 -8.1024 -8.0966 -4.5999 -4.5999 2.9850 2.9850 5.8723 5.8723 6.3078 6.3082 7.8544 7.8544 10.3276 10.3276 10.5032 10.5140 11.9860 11.9860 k = 0.2391 0.1381 0.0976 ( 1793 PWs) bands (ev): -8.5804 -8.5804 -8.5785 -8.5730 -8.1470 -8.1470 -8.1120 -8.1120 -8.1020 -8.0962 -4.5474 -4.5474 2.8046 2.8046 5.8317 5.8317 6.2657 6.2661 7.8197 7.8197 10.3639 10.3639 10.5372 10.5479 12.1645 12.1645 k = 0.2500 0.1443 0.1021 ( 1799 PWs) bands (ev): -8.5807 -8.5807 -8.5784 -8.5729 -8.1470 -8.1470 -8.1125 -8.1125 -8.1016 -8.0958 -4.4930 -4.4930 2.6269 2.6269 5.7921 5.7921 6.2248 6.2251 7.7853 7.7853 10.3963 10.3963 10.5668 10.5774 12.3433 12.3433 k = 0.2609 0.1506 0.1065 ( 1799 PWs) bands (ev): -8.5810 -8.5810 -8.5783 -8.5729 -8.1470 -8.1470 -8.1130 -8.1130 -8.1012 -8.0954 -4.4369 -4.4369 2.4522 2.4522 5.7536 5.7536 6.1850 6.1853 7.7515 7.7515 10.4247 10.4247 10.5919 10.6024 12.5220 12.5220 k = 0.2717 0.1569 0.1109 ( 1799 PWs) bands (ev): -8.5812 -8.5812 -8.5782 -8.5728 -8.1470 -8.1470 -8.1135 -8.1135 -8.1008 -8.0950 -4.3792 -4.3792 2.2807 2.2807 5.7164 5.7164 6.1465 6.1468 7.7185 7.7185 10.4491 10.4491 10.6127 10.6230 12.6995 12.6995 k = 0.2826 0.1632 0.1154 ( 1793 PWs) bands (ev): -8.5815 -8.5815 -8.5780 -8.5727 -8.1469 -8.1469 -8.1140 -8.1140 -8.1003 -8.0947 -4.3201 -4.3201 2.1126 2.1126 5.6804 5.6804 6.1095 6.1097 7.6864 7.6864 10.4695 10.4695 10.6293 10.6392 12.8741 12.8741 k = 0.2935 0.1694 0.1198 ( 1790 PWs) bands (ev): -8.5817 -8.5817 -8.5779 -8.5727 -8.1468 -8.1468 -8.1145 -8.1145 -8.0999 -8.0943 -4.2597 -4.2597 1.9482 1.9482 5.6458 5.6458 6.0738 6.0741 7.6554 7.6554 10.4862 10.4862 10.6419 10.6515 13.0430 13.0430 k = 0.3043 0.1757 0.1242 ( 1796 PWs) bands (ev): -8.5820 -8.5820 -8.5778 -8.5727 -8.1468 -8.1468 -8.1151 -8.1151 -8.0995 -8.0940 -4.1982 -4.1982 1.7876 1.7876 5.6127 5.6127 6.0397 6.0399 7.6256 7.6256 10.4993 10.4993 10.6510 10.6601 13.2004 13.2004 k = 0.3152 0.1820 0.1287 ( 1796 PWs) bands (ev): -8.5823 -8.5823 -8.5776 -8.5726 -8.1467 -8.1467 -8.1155 -8.1155 -8.0990 -8.0937 -4.1358 -4.1358 1.6313 1.6313 5.5810 5.5810 6.0072 6.0074 7.5971 7.5971 10.5092 10.5092 10.6568 10.6654 13.3351 13.3351 k = 0.3261 0.1883 0.1331 ( 1790 PWs) bands (ev): -8.5825 -8.5825 -8.5774 -8.5726 -8.1466 -8.1466 -8.1160 -8.1160 -8.0986 -8.0934 -4.0728 -4.0728 1.4795 1.4795 5.5510 5.5510 5.9763 5.9765 7.5699 7.5699 10.5162 10.5162 10.6597 10.6679 13.4316 13.4316 k = 0.3370 0.1945 0.1376 ( 1790 PWs) bands (ev): -8.5827 -8.5827 -8.5773 -8.5726 -8.1466 -8.1466 -8.1164 -8.1164 -8.0981 -8.0931 -4.0095 -4.0095 1.3325 1.3325 5.5225 5.5225 5.9471 5.9473 7.5442 7.5442 10.5205 10.5205 10.6601 10.6678 13.4814 13.4814 k = 0.3478 0.2008 0.1420 ( 1796 PWs) bands (ev): -8.5830 -8.5830 -8.5771 -8.5727 -8.1465 -8.1465 -8.1169 -8.1169 -8.0977 -8.0929 -3.9461 -3.9461 1.1907 1.1907 5.4957 5.4957 5.9197 5.9198 7.5199 7.5199 10.5227 10.5227 10.6585 10.6657 13.4944 13.4944 k = 0.3587 0.2071 0.1464 ( 1802 PWs) bands (ev): -8.5832 -8.5832 -8.5770 -8.5728 -8.1465 -8.1465 -8.1173 -8.1173 -8.0972 -8.0927 -3.8831 -3.8831 1.0545 1.0545 5.4706 5.4706 5.8939 5.8940 7.4972 7.4972 10.5230 10.5230 10.6553 10.6619 13.4867 13.4867 k = 0.3696 0.2134 0.1509 ( 1790 PWs) bands (ev): -8.5834 -8.5834 -8.5768 -8.5728 -8.1464 -8.1464 -8.1177 -8.1177 -8.0967 -8.0925 -3.8209 -3.8209 0.9244 0.9244 5.4472 5.4472 5.8700 5.8701 7.4760 7.4760 10.5218 10.5218 10.6508 10.6569 13.4689 13.4689 k = 0.3804 0.2196 0.1553 ( 1784 PWs) bands (ev): -8.5836 -8.5836 -8.5765 -8.5728 -8.1463 -8.1463 -8.1180 -8.1180 -8.0963 -8.0923 -3.7600 -3.7600 0.8009 0.8009 5.4256 5.4256 5.8479 5.8480 7.4565 7.4565 10.5194 10.5194 10.6454 10.6509 13.4468 13.4468 k = 0.3913 0.2259 0.1597 ( 1784 PWs) bands (ev): -8.5838 -8.5838 -8.5763 -8.5729 -8.1462 -8.1462 -8.1183 -8.1183 -8.0958 -8.0922 -3.7008 -3.7008 0.6845 0.6845 5.4058 5.4058 5.8277 5.8277 7.4385 7.4385 10.5162 10.5162 10.6394 10.6444 13.4233 13.4233 k = 0.4022 0.2322 0.1642 ( 1784 PWs) bands (ev): -8.5839 -8.5839 -8.5761 -8.5730 -8.1462 -8.1462 -8.1186 -8.1186 -8.0954 -8.0921 -3.6440 -3.6440 0.5759 0.5759 5.3878 5.3878 5.8093 5.8093 7.4223 7.4223 10.5125 10.5125 10.6331 10.6376 13.4000 13.4000 k = 0.4130 0.2385 0.1686 ( 1784 PWs) bands (ev): -8.5841 -8.5841 -8.5759 -8.5731 -8.1461 -8.1461 -8.1189 -8.1189 -8.0950 -8.0920 -3.5903 -3.5903 0.4757 0.4757 5.3716 5.3716 5.7928 5.7928 7.4077 7.4077 10.5085 10.5085 10.6269 10.6308 13.3779 13.3779 k = 0.4239 0.2447 0.1731 ( 1790 PWs) bands (ev): -8.5843 -8.5843 -8.5758 -8.5733 -8.1461 -8.1461 -8.1192 -8.1192 -8.0947 -8.0920 -3.5403 -3.5403 0.3847 0.3847 5.3573 5.3573 5.7782 5.7782 7.3948 7.3948 10.5043 10.5043 10.6208 10.6243 13.3576 13.3576 k = 0.4348 0.2510 0.1775 ( 1787 PWs) bands (ev): -8.5844 -8.5844 -8.5756 -8.5734 -8.1460 -8.1460 -8.1194 -8.1194 -8.0943 -8.0920 -3.4948 -3.4948 0.3037 0.3037 5.3449 5.3449 5.7655 5.7655 7.3835 7.3835 10.5004 10.5004 10.6152 10.6182 13.3395 13.3395 k = 0.4457 0.2573 0.1819 ( 1781 PWs) bands (ev): -8.5844 -8.5844 -8.5753 -8.5735 -8.1460 -8.1460 -8.1195 -8.1195 -8.0940 -8.0920 -3.4546 -3.4546 0.2333 0.2333 5.3343 5.3343 5.7548 5.7548 7.3740 7.3740 10.4967 10.4967 10.6103 10.6127 13.3239 13.3239 k = 0.4565 0.2636 0.1864 ( 1781 PWs) bands (ev): -8.5845 -8.5845 -8.5751 -8.5737 -8.1459 -8.1459 -8.1197 -8.1197 -8.0936 -8.0921 -3.4204 -3.4204 0.1744 0.1744 5.3257 5.3257 5.7460 5.7460 7.3663 7.3663 10.4936 10.4936 10.6060 10.6080 13.3109 13.3109 k = 0.4674 0.2698 0.1908 ( 1781 PWs) bands (ev): -8.5846 -8.5846 -8.5749 -8.5738 -8.1459 -8.1459 -8.1198 -8.1198 -8.0934 -8.0922 -3.3929 -3.3929 0.1277 0.1277 5.3190 5.3190 5.7391 5.7391 7.3602 7.3602 10.4910 10.4910 10.6027 10.6041 13.3007 13.3007 k = 0.4783 0.2761 0.1952 ( 1781 PWs) bands (ev): -8.5847 -8.5847 -8.5747 -8.5740 -8.1459 -8.1459 -8.1199 -8.1199 -8.0931 -8.0923 -3.3728 -3.3728 0.0939 0.0939 5.3142 5.3142 5.7342 5.7342 7.3559 7.3559 10.4890 10.4890 10.6003 10.6012 13.2934 13.2934 k = 0.4891 0.2824 0.1997 ( 1775 PWs) bands (ev): -8.5847 -8.5847 -8.5745 -8.5741 -8.1458 -8.1458 -8.1199 -8.1199 -8.0928 -8.0924 -3.3605 -3.3605 0.0734 0.0734 5.3113 5.3113 5.7313 5.7313 7.3533 7.3533 10.4879 10.4879 10.5989 10.5994 13.2889 13.2889 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.5847 -8.5847 -8.5743 -8.5743 -8.1458 -8.1458 -8.1199 -8.1199 -8.0926 -8.0926 -3.3563 -3.3563 0.0665 0.0665 5.3103 5.3103 5.7303 5.7303 7.3524 7.3524 10.4875 10.4875 10.5986 10.5986 13.2875 13.2875 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.5847 -8.5847 -8.5743 -8.5743 -8.1458 -8.1458 -8.1199 -8.1199 -8.0926 -8.0926 -3.3563 -3.3563 0.0665 0.0665 5.3103 5.3103 5.7303 5.7303 7.3524 7.3524 10.4875 10.4875 10.5986 10.5986 13.2875 13.2875 k = 0.5038 0.2777 0.2103 ( 1774 PWs) bands (ev): -8.5855 -8.5839 -8.5743 -8.5743 -8.1472 -8.1445 -8.1203 -8.1196 -8.0926 -8.0926 -3.3554 -3.3550 0.0653 0.0686 5.2901 5.3131 5.7192 5.7197 7.3587 7.3800 10.4864 10.4894 10.5989 10.5991 13.2931 13.2994 k = 0.5076 0.2668 0.2165 ( 1780 PWs) bands (ev): -8.5865 -8.5832 -8.5742 -8.5741 -8.1486 -8.1431 -8.1207 -8.1192 -8.0927 -8.0927 -3.3521 -3.3514 0.0651 0.0717 5.2514 5.2983 5.6876 5.6915 7.3978 7.4383 10.4840 10.4903 10.6022 10.6030 13.3160 13.3285 k = 0.5114 0.2559 0.2227 ( 1780 PWs) bands (ev): -8.5875 -8.5827 -8.5740 -8.5738 -8.1500 -8.1418 -8.1210 -8.1188 -8.0927 -8.0927 -3.3465 -3.3455 0.0657 0.0758 5.1932 5.2642 5.6416 5.6524 7.4651 7.5216 10.4757 10.4854 10.6140 10.6159 13.3549 13.3737 k = 0.5152 0.2449 0.2289 ( 1779 PWs) bands (ev): -8.5885 -8.5823 -8.5738 -8.5734 -8.1513 -8.1405 -8.1213 -8.1184 -8.0927 -8.0927 -3.3386 -3.3373 0.0673 0.0808 5.1153 5.2087 5.5896 5.6088 7.5542 7.6233 10.4594 10.4716 10.6390 10.6415 13.4078 13.4330 k = 0.5189 0.2340 0.2351 ( 1771 PWs) bands (ev): -8.5895 -8.5820 -8.5735 -8.5727 -8.1527 -8.1392 -8.1216 -8.1179 -8.0927 -8.0927 -3.3285 -3.3269 0.0696 0.0866 5.0195 5.1313 5.5383 5.5645 7.6585 7.7372 10.4369 10.4506 10.6773 10.6798 13.4722 13.5042 k = 0.5227 0.2231 0.2412 ( 1766 PWs) bands (ev): -8.5905 -8.5818 -8.5732 -8.5720 -8.1540 -8.1379 -8.1218 -8.1174 -8.0928 -8.0927 -3.3160 -3.3142 0.0727 0.0933 4.9093 5.0344 5.4905 5.5209 7.7723 7.8581 10.4118 10.4260 10.7271 10.7296 13.5448 13.5840 k = 0.5265 0.2121 0.2474 ( 1771 PWs) bands (ev): -8.5915 -8.5818 -8.5729 -8.5713 -8.1553 -8.1367 -8.1221 -8.1170 -8.0929 -8.0928 -3.3014 -3.2992 0.0763 0.1006 4.7882 4.9226 5.4458 5.4779 7.8906 7.9813 10.3879 10.4017 10.7872 10.7894 13.6215 13.6688 k = 0.5303 0.2012 0.2536 ( 1773 PWs) bands (ev): -8.5926 -8.5818 -8.5726 -8.5704 -8.1566 -8.1355 -8.1223 -8.1165 -8.0930 -8.0928 -3.2845 -3.2821 0.0804 0.1085 4.6596 4.8006 5.4027 5.4348 8.0089 8.1028 10.3688 10.3811 10.8565 10.8585 13.6972 13.7536 k = 0.5341 0.1903 0.2598 ( 1771 PWs) bands (ev): -8.5935 -8.5819 -8.5722 -8.5695 -8.1579 -8.1343 -8.1224 -8.1161 -8.0931 -8.0929 -3.2655 -3.2629 0.0848 0.1169 4.5263 4.6724 5.3601 5.3913 8.1234 8.2187 10.3583 10.3678 10.9344 10.9361 13.7656 13.8322 k = 0.5379 0.1793 0.2660 ( 1774 PWs) bands (ev): -8.5945 -8.5820 -8.5719 -8.5687 -8.1592 -8.1333 -8.1226 -8.1156 -8.0932 -8.0929 -3.2443 -3.2415 0.0894 0.1256 4.3904 4.5408 5.3170 5.3471 8.2303 8.3251 10.3602 10.3652 11.0202 11.0217 13.8186 13.8966 k = 0.5417 0.1684 0.2722 ( 1774 PWs) bands (ev): -8.5955 -8.5821 -8.5716 -8.5678 -8.1604 -8.1322 -8.1226 -8.1151 -8.0933 -8.0930 -3.2210 -3.2180 0.0939 0.1344 4.2537 4.4078 5.2732 5.3020 8.3260 8.4185 10.3765 10.3779 11.1135 11.1147 13.8476 13.9369 k = 0.5455 0.1575 0.2784 ( 1774 PWs) bands (ev): -8.5964 -8.5823 -8.5712 -8.5669 -8.1615 -8.1313 -8.1227 -8.1147 -8.0934 -8.0930 -3.1957 -3.1926 0.0981 0.1431 4.1173 4.2752 5.2285 5.2560 8.4077 8.4959 10.4049 10.4146 11.2136 11.2147 13.8448 13.9432 k = 0.5492 0.1465 0.2845 ( 1776 PWs) bands (ev): -8.5973 -8.5825 -8.5709 -8.5660 -8.1627 -8.1305 -8.1226 -8.1142 -8.0936 -8.0931 -3.1684 -3.1652 0.1018 0.1514 3.9826 4.1441 5.1830 5.2093 8.4731 8.5555 10.4522 10.4723 11.3203 11.3210 13.8064 13.9093 k = 0.5530 0.1356 0.2907 ( 1776 PWs) bands (ev): -8.5981 -8.5826 -8.5705 -8.5652 -8.1637 -8.1297 -8.1225 -8.1138 -8.0937 -8.0931 -3.1392 -3.1359 0.1048 0.1591 3.8505 4.0157 5.1369 5.1620 8.5211 8.5965 10.5195 10.5515 11.4329 11.4334 13.7344 13.8365 k = 0.5568 0.1247 0.2969 ( 1779 PWs) bands (ev): -8.5990 -8.5828 -8.5702 -8.5644 -8.1648 -8.1292 -8.1222 -8.1134 -8.0939 -8.0931 -3.1082 -3.1049 0.1066 0.1659 3.7219 3.8910 5.0902 5.1144 8.5522 8.6200 10.6063 10.6515 11.5511 11.5513 13.6350 13.7320 k = 0.5606 0.1137 0.3031 ( 1781 PWs) bands (ev): -8.5997 -8.5830 -8.5699 -8.5636 -8.1658 -8.1288 -8.1218 -8.1130 -8.0941 -8.0932 -3.0754 -3.0722 0.1071 0.1715 3.5976 3.7706 5.0432 5.0665 8.5676 8.6280 10.7107 10.7700 11.6742 11.6744 13.5160 13.6050 k = 0.5644 0.1028 0.3093 ( 1783 PWs) bands (ev): -8.6005 -8.5832 -8.5696 -8.5629 -8.1667 -8.1285 -8.1214 -8.1126 -8.0943 -8.0932 -3.0411 -3.0379 0.1058 0.1754 3.4785 3.6555 4.9962 5.0187 8.5696 8.6230 10.8302 10.9043 11.8016 11.8023 13.3844 13.4636 k = 0.5682 0.0919 0.3155 ( 1782 PWs) bands (ev): -8.6012 -8.5834 -8.5693 -8.5622 -8.1676 -8.1283 -8.1208 -8.1122 -8.0944 -8.0932 -3.0053 -3.0022 0.1025 0.1773 3.3652 3.5463 4.9493 4.9711 8.5607 8.6079 10.9613 11.0513 11.9330 11.9343 13.2460 13.3139 k = 0.5720 0.0809 0.3217 ( 1781 PWs) bands (ev): -8.6018 -8.5835 -8.5690 -8.5615 -8.1683 -8.1282 -8.1201 -8.1118 -8.0946 -8.0931 -2.9681 -2.9653 0.0968 0.1768 3.2585 3.4438 4.9027 4.9240 8.5433 8.5850 11.1003 11.2078 12.0676 12.0698 13.1058 13.1608 k = 0.5758 0.0700 0.3278 ( 1779 PWs) bands (ev): -8.6024 -8.5837 -8.5687 -8.5609 -8.1691 -8.1283 -8.1194 -8.1115 -8.0948 -8.0931 -2.9298 -2.9273 0.0885 0.1736 3.1592 3.3486 4.8568 4.8776 8.5194 8.5565 11.2426 11.3704 12.2046 12.2081 12.9688 13.0083 k = 0.5795 0.0590 0.3340 ( 1777 PWs) bands (ev): -8.6030 -8.5839 -8.5684 -8.5604 -8.1697 -8.1284 -8.1186 -8.1112 -8.0950 -8.0931 -2.8906 -2.8883 0.0774 0.1673 3.0680 3.2612 4.8116 4.8320 8.4909 8.5241 11.3821 11.5347 12.3420 12.3479 12.8415 12.8624 k = 0.5833 0.0481 0.3402 ( 1779 PWs) bands (ev): -8.6035 -8.5841 -8.5682 -8.5599 -8.1703 -8.1285 -8.1179 -8.1109 -8.0952 -8.0930 -2.8507 -2.8488 0.0632 0.1576 2.9854 3.1822 4.7673 4.7874 8.4593 8.4893 11.5096 11.6934 12.4724 12.4850 12.7363 12.7368 k = 0.5871 0.0372 0.3464 ( 1772 PWs) bands (ev): -8.6039 -8.5842 -8.5679 -8.5594 -8.1708 -8.1287 -8.1171 -8.1105 -8.0953 -8.0930 -2.8105 -2.8089 0.0458 0.1445 2.9121 3.1121 4.7242 4.7440 8.4258 8.4531 11.6103 11.8307 12.5413 12.5856 12.7007 12.7008 k = 0.5909 0.0262 0.3526 ( 1772 PWs) bands (ev): -8.6043 -8.5843 -8.5677 -8.5591 -8.1713 -8.1289 -8.1164 -8.1103 -8.0955 -8.0929 -2.7701 -2.7691 0.0255 0.1278 2.8484 3.0511 4.6823 4.7019 8.3914 8.4164 11.6637 11.9118 12.5272 12.5951 12.8082 12.8089 k = 0.5947 0.0153 0.3588 ( 1774 PWs) bands (ev): -8.6047 -8.5845 -8.5675 -8.5588 -8.1717 -8.1292 -8.1156 -8.1101 -8.0957 -8.0928 -2.7301 -2.7295 0.0024 0.1077 2.7947 2.9996 4.6418 4.6613 8.3567 8.3799 11.6559 11.8990 12.5816 12.6357 12.9464 12.9488 k = 0.5985 0.0044 0.3649 ( 1776 PWs) bands (ev): -8.6050 -8.5847 -8.5673 -8.5585 -8.1720 -8.1295 -8.1149 -8.1099 -8.0959 -8.0928 -2.6908 -2.6908 -0.0232 0.0846 2.7512 2.9576 4.6029 4.6223 8.3224 8.3441 11.5934 11.8106 12.7102 12.7282 13.0871 13.0928 k = 0.6023-0.0066 0.3711 ( 1775 PWs) bands (ev): -8.6053 -8.5848 -8.5671 -8.5583 -8.1722 -8.1298 -8.1142 -8.1096 -8.0961 -8.0927 -2.6535 -2.6528 -0.0506 0.0589 2.7178 2.9252 4.5656 4.5850 8.2889 8.3094 11.4954 11.6870 12.8552 12.8749 13.2266 13.2363 k = 0.6061-0.0175 0.3773 ( 1773 PWs) bands (ev): -8.6055 -8.5849 -8.5670 -8.5581 -8.1724 -8.1302 -8.1135 -8.1095 -8.0963 -8.0927 -2.6180 -2.6167 -0.0791 0.0314 2.6943 2.9020 4.5301 4.5495 8.2566 8.2762 11.3775 11.5494 12.9990 13.0539 13.3623 13.3774 k = 0.6098-0.0284 0.3835 ( 1771 PWs) bands (ev): -8.6056 -8.5851 -8.5668 -8.5580 -8.1725 -8.1306 -8.1128 -8.1093 -8.0965 -8.0926 -2.5850 -2.5832 -0.1078 0.0031 2.6806 2.8880 4.4964 4.5160 8.2258 8.2447 11.2493 11.4064 13.1473 13.2364 13.4920 13.5144 k = 0.6136-0.0394 0.3897 ( 1772 PWs) bands (ev): -8.6057 -8.5852 -8.5667 -8.5579 -8.1725 -8.1310 -8.1121 -8.1091 -8.0967 -8.0926 -2.5553 -2.5528 -0.1356 -0.0249 2.6761 2.8827 4.4647 4.4844 8.1968 8.2151 11.1161 11.2619 13.2904 13.4149 13.6132 13.6456 k = 0.6174-0.0503 0.3959 ( 1772 PWs) bands (ev): -8.6058 -8.5853 -8.5666 -8.5579 -8.1725 -8.1314 -8.1115 -8.1090 -8.0969 -8.0925 -2.5295 -2.5266 -0.1612 -0.0514 2.6803 2.8857 4.4351 4.4550 8.1697 8.1876 10.9808 11.1178 13.4200 13.5813 13.7231 13.7679 k = 0.6212-0.0612 0.4021 ( 1776 PWs) bands (ev): -8.6058 -8.5855 -8.5665 -8.5579 -8.1724 -8.1319 -8.1109 -8.1089 -8.0971 -8.0925 -2.5085 -2.5051 -0.1834 -0.0749 2.6927 2.8965 4.4076 4.4278 8.1446 8.1624 10.8453 10.9751 13.5291 13.7241 13.8188 13.8772 k = 0.6250-0.0722 0.4082 ( 1780 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1324 -8.1103 -8.1088 -8.0973 -8.0925 -2.4931 -2.4894 -0.2009 -0.0943 2.7127 2.9147 4.3823 4.4028 8.1217 8.1394 10.7108 10.8346 13.6128 13.8270 13.9024 13.9689 k = 0.6250-0.0722 0.4082 ( 1780 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1324 -8.1103 -8.1088 -8.0973 -8.0925 -2.4931 -2.4894 -0.2009 -0.0943 2.7127 2.9147 4.3823 4.4028 8.1217 8.1394 10.7108 10.8346 13.6128 13.8270 13.9024 13.9689 k = 0.6184-0.0684 0.4190 ( 1774 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1323 -8.1103 -8.1088 -8.0973 -8.0925 -2.4924 -2.4887 -0.2011 -0.0943 2.7137 2.9158 4.3724 4.3974 8.1318 8.1546 10.7118 10.8356 13.5922 13.8081 13.8730 13.9306 k = 0.6118-0.0646 0.4297 ( 1773 PWs) bands (ev): -8.6059 -8.5856 -8.5663 -8.5580 -8.1724 -8.1321 -8.1104 -8.1087 -8.0973 -8.0925 -2.4904 -2.4866 -0.2017 -0.0946 2.7166 2.9193 4.3449 4.3798 8.1640 8.1975 10.7147 10.8389 13.5327 13.7526 13.7983 13.8331 k = 0.6053-0.0608 0.4405 ( 1775 PWs) bands (ev): -8.6060 -8.5856 -8.5663 -8.5580 -8.1726 -8.1319 -8.1106 -8.1087 -8.0973 -8.0925 -2.4870 -2.4832 -0.2027 -0.0951 2.7215 2.9250 4.3029 4.3489 8.2195 8.2649 10.7195 10.8443 13.4410 13.6634 13.6968 13.7071 k = 0.5987-0.0570 0.4512 ( 1775 PWs) bands (ev): -8.6061 -8.5855 -8.5661 -8.5580 -8.1728 -8.1315 -8.1107 -8.1087 -8.0972 -8.0925 -2.4824 -2.4784 -0.2041 -0.0958 2.7282 2.9330 4.2488 4.3056 8.2975 8.3546 10.7263 10.8518 13.3260 13.5462 13.5594 13.5905 k = 0.5921-0.0532 0.4620 ( 1777 PWs) bands (ev): -8.6063 -8.5855 -8.5660 -8.5580 -8.1731 -8.1310 -8.1110 -8.1087 -8.0972 -8.0926 -2.4765 -2.4724 -0.2059 -0.0968 2.7368 2.9432 4.1849 4.2515 8.3962 8.4643 10.7349 10.8615 13.1958 13.3997 13.4240 13.4656 k = 0.5855-0.0494 0.4727 ( 1771 PWs) bands (ev): -8.6064 -8.5854 -8.5658 -8.5580 -8.1735 -8.1304 -8.1113 -8.1087 -8.0971 -8.0926 -2.4695 -2.4652 -0.2082 -0.0980 2.7472 2.9557 4.1135 4.1887 8.5137 8.5920 10.7454 10.8732 13.0567 13.2434 13.2852 13.3299 k = 0.5789-0.0456 0.4835 ( 1775 PWs) bands (ev): -8.6067 -8.5853 -8.5656 -8.5580 -8.1739 -8.1298 -8.1116 -8.1087 -8.0971 -8.0926 -2.4615 -2.4570 -0.2109 -0.0996 2.7592 2.9704 4.0368 4.1192 8.6477 8.7356 10.7576 10.8869 12.9128 13.0851 13.1403 13.1860 k = 0.5724-0.0418 0.4942 ( 1773 PWs) bands (ev): -8.6069 -8.5852 -8.5654 -8.5580 -8.1743 -8.1291 -8.1120 -8.1086 -8.0971 -8.0927 -2.4526 -2.4479 -0.2142 -0.1015 2.7729 2.9872 3.9569 4.0450 8.7963 8.8934 10.7715 10.9026 12.7667 12.9265 12.9911 13.0363 k = 0.5658-0.0380 0.5049 ( 1773 PWs) bands (ev): -8.6071 -8.5852 -8.5651 -8.5580 -8.1747 -8.1284 -8.1124 -8.1086 -8.0970 -8.0927 -2.4429 -2.4380 -0.2179 -0.1039 2.7879 3.0062 3.8757 3.9681 8.9575 9.0636 10.7869 10.9202 12.6204 12.7686 12.8391 12.8827 k = 0.5592-0.0342 0.5157 ( 1773 PWs) bands (ev): -8.6073 -8.5851 -8.5649 -8.5580 -8.1751 -8.1276 -8.1129 -8.1086 -8.0970 -8.0928 -2.4328 -2.4275 -0.2222 -0.1066 2.8041 3.0273 3.7950 3.8902 9.1294 9.2447 10.8038 10.9395 12.4752 12.6121 12.6856 12.7268 k = 0.5526-0.0304 0.5264 ( 1769 PWs) bands (ev): -8.6075 -8.5850 -8.5646 -8.5580 -8.1755 -8.1267 -8.1134 -8.1086 -8.0969 -8.0928 -2.4222 -2.4167 -0.2269 -0.1098 2.8212 3.0504 3.7164 3.8128 9.3100 9.4354 10.8221 10.9605 12.3323 12.4574 12.5317 12.5700 k = 0.5461-0.0266 0.5372 ( 1773 PWs) bands (ev): -8.6078 -8.5850 -8.5645 -8.5580 -8.1759 -8.1259 -8.1140 -8.1086 -8.0968 -8.0929 -2.4116 -2.4058 -0.2320 -0.1133 2.8389 3.0753 3.6416 3.7372 9.4974 9.6343 10.8418 10.9828 12.1926 12.3050 12.3785 12.4132 k = 0.5395-0.0228 0.5479 ( 1771 PWs) bands (ev): -8.6079 -8.5849 -8.5642 -8.5580 -8.1762 -8.1251 -8.1145 -8.1085 -8.0968 -8.0929 -2.4012 -2.3951 -0.2373 -0.1171 2.8566 3.1021 3.5721 3.6646 9.6891 9.8402 10.8629 11.0062 12.0575 12.1552 12.2272 12.2577 k = 0.5329-0.0190 0.5587 ( 1769 PWs) bands (ev): -8.6081 -8.5849 -8.5641 -8.5580 -8.1765 -8.1243 -8.1151 -8.1085 -8.0967 -8.0929 -2.3914 -2.3849 -0.2427 -0.1211 2.8737 3.1304 3.5093 3.5963 9.8818 10.0516 10.8861 11.0303 11.9279 12.0083 12.0794 12.1049 k = 0.5263-0.0152 0.5694 ( 1771 PWs) bands (ev): -8.6083 -8.5848 -8.5639 -8.5579 -8.1768 -8.1235 -8.1157 -8.1085 -8.0966 -8.0930 -2.3823 -2.3755 -0.2479 -0.1251 2.8893 3.1599 3.4551 3.5332 10.0699 10.2665 10.9133 11.0547 11.8052 11.8645 11.9373 11.9569 k = 0.5197-0.0114 0.5801 ( 1773 PWs) bands (ev): -8.6084 -8.5848 -8.5638 -8.5579 -8.1770 -8.1228 -8.1164 -8.1085 -8.0966 -8.0930 -2.3746 -2.3675 -0.2527 -0.1288 2.9025 3.1897 3.4112 3.4767 10.2436 10.4807 10.9493 11.0793 11.6889 11.7246 11.8042 11.8187 k = 0.5132-0.0076 0.5909 ( 1768 PWs) bands (ev): -8.6085 -8.5848 -8.5637 -8.5579 -8.1771 -8.1221 -8.1169 -8.1085 -8.0966 -8.0930 -2.3685 -2.3612 -0.2567 -0.1320 2.9123 3.2181 3.3795 3.4283 10.3856 10.6837 11.0037 11.1071 11.5697 11.5979 11.6856 11.7004 k = 0.5066-0.0038 0.6016 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5637 -8.5579 -8.1772 -8.1216 -8.1173 -8.1085 -8.0965 -8.0930 -2.3645 -2.3571 -0.2595 -0.1342 2.9179 3.2407 3.3628 3.3912 10.4747 10.8404 11.0865 11.1508 11.4411 11.4980 11.5966 11.6122 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5637 -8.5579 -8.1773 -8.1215 -8.1174 -8.1085 -8.0965 -8.0930 -2.3630 -2.3556 -0.2605 -0.1351 2.9197 3.2497 3.3612 3.3736 10.5025 10.8933 11.1463 11.2067 11.3572 11.4524 11.5618 11.5693 k = 0.5000-0.0000 0.6124 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5637 -8.5579 -8.1773 -8.1215 -8.1174 -8.1085 -8.0965 -8.0930 -2.3630 -2.3556 -0.2605 -0.1351 2.9197 3.2497 3.3612 3.3736 10.5025 10.8933 11.1463 11.2067 11.3572 11.4524 11.5618 11.5693 k = 0.5000 0.0076 0.6016 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5637 -8.5579 -8.1772 -8.1215 -8.1174 -8.1085 -8.0965 -8.0930 -2.3659 -2.3585 -0.2578 -0.1325 2.9143 3.2325 3.3639 3.4022 10.4891 10.8681 11.1391 11.2161 11.3465 11.4236 11.5953 11.6220 k = 0.5000 0.0152 0.5909 ( 1768 PWs) bands (ev): -8.6085 -8.5847 -8.5638 -8.5579 -8.1772 -8.1215 -8.1175 -8.1085 -8.0965 -8.0930 -2.3742 -2.3671 -0.2499 -0.1247 2.8999 3.1974 3.3883 3.4539 10.4520 10.8064 11.1149 11.1925 11.3559 11.4206 11.6736 11.7140 k = 0.5000 0.0228 0.5801 ( 1772 PWs) bands (ev): -8.6084 -8.5847 -8.5639 -8.5579 -8.1771 -8.1215 -8.1176 -8.1086 -8.0965 -8.0931 -2.3880 -2.3813 -0.2369 -0.1121 2.8801 3.1599 3.4292 3.5147 10.3979 10.7278 11.0631 11.1280 11.3920 11.4866 11.7685 11.8166 k = 0.5000 0.0304 0.5694 ( 1772 PWs) bands (ev): -8.6083 -8.5847 -8.5640 -8.5579 -8.1769 -8.1216 -8.1178 -8.1086 -8.0964 -8.0931 -2.4067 -2.4006 -0.2195 -0.0952 2.8586 3.1255 3.4814 3.5808 10.3330 10.6425 10.9939 11.0498 11.4551 11.5805 11.8712 11.9248 k = 0.5000 0.0380 0.5587 ( 1774 PWs) bands (ev): -8.6081 -8.5847 -8.5642 -8.5580 -8.1767 -8.1216 -8.1180 -8.1087 -8.0963 -8.0931 -2.4300 -2.4246 -0.1983 -0.0747 2.8385 3.0960 3.5417 3.6508 10.2617 10.5547 10.9189 10.9681 11.5362 11.6847 11.9789 12.0366 k = 0.5000 0.0456 0.5479 ( 1774 PWs) bands (ev): -8.6079 -8.5847 -8.5644 -8.5580 -8.1765 -8.1217 -8.1183 -8.1088 -8.0963 -8.0931 -2.4574 -2.4527 -0.1741 -0.0513 2.8219 3.0725 3.6079 3.7239 10.1871 10.4663 10.8435 10.8870 11.6280 11.7946 12.0900 12.1515 k = 0.5000 0.0532 0.5372 ( 1776 PWs) bands (ev): -8.6077 -8.5846 -8.5646 -8.5581 -8.1762 -8.1218 -8.1186 -8.1089 -8.0962 -8.0931 -2.4883 -2.4844 -0.1476 -0.0259 2.8104 3.0559 3.6788 3.7996 10.1106 10.3782 10.7697 10.8078 11.7264 11.9081 12.2038 12.2688 k = 0.5000 0.0608 0.5264 ( 1776 PWs) bands (ev): -8.6074 -8.5846 -8.5648 -8.5582 -8.1758 -8.1219 -8.1189 -8.1090 -8.0960 -8.0932 -2.5222 -2.5191 -0.1197 0.0007 2.8052 3.0465 3.7532 3.8774 10.0334 10.2906 10.6988 10.7315 11.8290 12.0241 12.3196 12.3880 k = 0.5000 0.0684 0.5157 ( 1782 PWs) bands (ev): -8.6072 -8.5845 -8.5651 -8.5583 -8.1755 -8.1220 -8.1193 -8.1092 -8.0959 -8.0932 -2.5586 -2.5563 -0.0912 0.0275 2.8072 3.0451 3.8304 3.9569 9.9560 10.2038 10.6313 10.6586 11.9339 12.1416 12.4367 12.5085 k = 0.5000 0.0760 0.5049 ( 1778 PWs) bands (ev): -8.6068 -8.5844 -8.5654 -8.5585 -8.1750 -8.1221 -8.1196 -8.1093 -8.0958 -8.0932 -2.5969 -2.5954 -0.0629 0.0536 2.8172 3.0519 3.9098 4.0378 9.8788 10.1177 10.5677 10.5895 12.0395 12.2596 12.5543 12.6297 k = 0.5000 0.0836 0.4942 ( 1784 PWs) bands (ev): -8.6065 -8.5844 -8.5657 -8.5587 -8.1746 -8.1223 -8.1201 -8.1095 -8.0957 -8.0933 -2.6366 -2.6358 -0.0356 0.0785 2.8359 3.0674 3.9908 4.1197 9.8019 10.0323 10.5084 10.5247 12.1438 12.3767 12.6715 12.7507 k = 0.5000 0.0912 0.4835 ( 1784 PWs) bands (ev): -8.6060 -8.5843 -8.5660 -8.5589 -8.1740 -8.1224 -8.1206 -8.1097 -8.0955 -8.0933 -2.6774 -2.6773 -0.0099 0.1013 2.8635 3.0918 4.0730 4.2023 9.7251 9.9473 10.4533 10.4645 12.2444 12.4907 12.7868 12.8699 k = 0.5000 0.0988 0.4727 ( 1782 PWs) bands (ev): -8.6056 -8.5842 -8.5663 -8.5592 -8.1734 -8.1225 -8.1210 -8.1099 -8.0954 -8.0933 -2.7193 -2.7188 0.0138 0.1217 2.9005 3.1254 4.1560 4.2853 9.6485 9.8626 10.4021 10.4099 12.3374 12.5975 12.8986 12.9854 k = 0.5000 0.1064 0.4620 ( 1780 PWs) bands (ev): -8.6051 -8.5841 -8.5667 -8.5595 -8.1728 -8.1227 -8.1215 -8.1102 -8.0952 -8.0933 -2.7614 -2.7604 0.0351 0.1391 2.9470 3.1682 4.2394 4.3682 9.5718 9.7778 10.3538 10.3625 12.4169 12.6894 13.0053 13.0939 k = 0.5000 0.1140 0.4512 ( 1780 PWs) bands (ev): -8.6046 -8.5840 -8.5670 -8.5598 -8.1721 -8.1228 -8.1220 -8.1104 -8.0951 -8.0934 -2.8035 -2.8019 0.0536 0.1534 3.0029 3.2201 4.3228 4.4508 9.4946 9.6928 10.3090 10.3221 12.4740 12.7526 13.1065 13.1918 k = 0.5000 0.1215 0.4405 ( 1782 PWs) bands (ev): -8.6040 -8.5839 -8.5674 -8.5602 -8.1714 -8.1231 -8.1225 -8.1107 -8.0949 -8.0934 -2.8451 -2.8431 0.0693 0.1646 3.0680 3.2811 4.4059 4.5327 9.4167 9.6072 10.2691 10.2876 12.4965 12.7676 13.2051 13.2772 k = 0.5000 0.1291 0.4297 ( 1774 PWs) bands (ev): -8.6034 -8.5837 -8.5677 -8.5607 -8.1706 -8.1236 -8.1227 -8.1110 -8.0947 -8.0934 -2.8860 -2.8837 0.0822 0.1726 3.1422 3.3509 4.4884 4.6136 9.3377 9.5206 10.2348 10.2588 12.4731 12.7217 13.3034 13.3561 k = 0.5000 0.1367 0.4190 ( 1776 PWs) bands (ev): -8.6028 -8.5836 -8.5681 -8.5612 -8.1698 -8.1242 -8.1228 -8.1113 -8.0946 -8.0934 -2.9260 -2.9234 0.0922 0.1776 3.2250 3.4291 4.5698 4.6931 9.2570 9.4326 10.2064 10.2356 12.4014 12.6210 13.3961 13.4436 k = 0.5000 0.1443 0.4082 ( 1776 PWs) bands (ev): -8.6021 -8.5834 -8.5684 -8.5618 -8.1689 -8.1249 -8.1229 -8.1117 -8.0944 -8.0934 -2.9650 -2.9621 0.0996 0.1798 3.3160 3.5154 4.6500 4.7708 9.1743 9.3427 10.1840 10.2182 12.2907 12.4834 13.4821 13.5451 k = 0.5000 0.1519 0.3975 ( 1776 PWs) bands (ev): -8.6014 -8.5833 -8.5688 -8.5624 -8.1680 -8.1256 -8.1230 -8.1121 -8.0942 -8.0933 -3.0026 -2.9996 0.1045 0.1795 3.4145 3.6093 4.7284 4.8466 9.0890 9.2505 10.1678 10.2065 12.1547 12.3255 13.5679 13.6500 k = 0.5000 0.1595 0.3868 ( 1780 PWs) bands (ev): -8.6007 -8.5831 -8.5692 -8.5630 -8.1671 -8.1264 -8.1231 -8.1125 -8.0941 -8.0933 -3.0389 -3.0357 0.1073 0.1770 3.5201 3.7101 4.8049 4.9200 9.0007 9.1553 10.1579 10.2005 12.0053 12.1587 13.6531 13.7503 k = 0.5000 0.1671 0.3760 ( 1774 PWs) bands (ev): -8.5999 -8.5829 -8.5696 -8.5637 -8.1661 -8.1272 -8.1231 -8.1129 -8.0939 -8.0933 -3.0736 -3.0703 0.1082 0.1727 3.6320 3.8174 4.8792 4.9907 8.9087 9.0569 10.1543 10.2002 11.8509 11.9900 13.7333 13.8406 k = 0.5000 0.1747 0.3653 ( 1770 PWs) bands (ev): -8.5991 -8.5828 -8.5699 -8.5645 -8.1650 -8.1281 -8.1230 -8.1133 -8.0938 -8.0932 -3.1066 -3.1033 0.1074 0.1668 3.7496 3.9305 4.9510 5.0586 8.8128 8.9545 10.1569 10.2054 11.6973 11.8241 13.8030 13.9153 k = 0.5000 0.1823 0.3545 ( 1776 PWs) bands (ev): -8.5982 -8.5826 -8.5703 -8.5653 -8.1639 -8.1290 -8.1230 -8.1137 -8.0936 -8.0932 -3.1379 -3.1346 0.1053 0.1598 3.8721 4.0485 5.0201 5.1233 8.7124 8.8480 10.1656 10.2159 11.5482 11.6640 13.8565 13.9687 k = 0.5000 0.1899 0.3438 ( 1776 PWs) bands (ev): -8.5974 -8.5824 -8.5707 -8.5661 -8.1628 -8.1300 -8.1230 -8.1142 -8.0935 -8.0931 -3.1673 -3.1641 0.1023 0.1520 3.9988 4.1708 5.0863 5.1847 8.6074 8.7370 10.1800 10.2314 11.4063 11.5119 13.8883 13.9959 k = 0.5000 0.1975 0.3330 ( 1776 PWs) bands (ev): -8.5965 -8.5823 -8.5711 -8.5669 -8.1617 -8.1310 -8.1229 -8.1146 -8.0934 -8.0931 -3.1948 -3.1917 0.0984 0.1435 4.1288 4.2964 5.1496 5.2426 8.4976 8.6214 10.1998 10.2516 11.2736 11.3693 13.8949 13.9942 k = 0.5000 0.2051 0.3223 ( 1776 PWs) bands (ev): -8.5955 -8.5821 -8.5715 -8.5678 -8.1605 -8.1321 -8.1228 -8.1151 -8.0933 -8.0930 -3.2203 -3.2173 0.0941 0.1348 4.2612 4.4243 5.2098 5.2971 8.3833 8.5015 10.2246 10.2759 11.1511 11.2373 13.8757 13.9643 k = 0.5000 0.2127 0.3116 ( 1776 PWs) bands (ev): -8.5946 -8.5820 -8.5718 -8.5687 -8.1592 -8.1332 -8.1227 -8.1156 -8.0932 -8.0930 -3.2437 -3.2408 0.0896 0.1259 4.3948 4.5531 5.2670 5.3482 8.2650 8.3775 10.2535 10.3037 11.0400 11.1169 13.8334 13.9105 k = 0.5000 0.2203 0.3008 ( 1776 PWs) bands (ev): -8.5936 -8.5819 -8.5722 -8.5696 -8.1580 -8.1343 -8.1225 -8.1160 -8.0931 -8.0929 -3.2650 -3.2623 0.0849 0.1172 4.5282 4.6813 5.3216 5.3962 8.1435 8.2504 10.2859 10.3340 10.9405 11.0084 13.7732 13.8394 k = 0.5000 0.2279 0.2901 ( 1778 PWs) bands (ev): -8.5926 -8.5818 -8.5725 -8.5705 -8.1567 -8.1355 -8.1223 -8.1165 -8.0930 -8.0929 -3.2841 -3.2817 0.0805 0.1087 4.6597 4.8067 5.3741 5.4414 8.0201 8.1212 10.3206 10.3660 10.8532 10.9121 13.7013 13.7575 k = 0.5000 0.2355 0.2793 ( 1772 PWs) bands (ev): -8.5916 -8.5818 -8.5729 -8.5713 -8.1554 -8.1366 -8.1221 -8.1170 -8.0929 -8.0928 -3.3011 -3.2989 0.0764 0.1008 4.7872 4.9263 5.4254 5.4846 7.8966 7.9916 10.3563 10.3981 10.7781 10.8282 13.6239 13.6712 k = 0.5000 0.2431 0.2686 ( 1774 PWs) bands (ev): -8.5905 -8.5818 -8.5732 -8.5721 -8.1540 -8.1379 -8.1219 -8.1174 -8.0928 -8.0928 -3.3158 -3.3139 0.0727 0.0934 4.9079 5.0363 5.4769 5.5267 7.7756 7.8637 10.3916 10.4287 10.7154 10.7569 13.5464 13.5857 k = 0.5000 0.2507 0.2578 ( 1774 PWs) bands (ev): -8.5895 -8.5820 -8.5735 -8.5727 -8.1527 -8.1391 -8.1216 -8.1179 -8.0927 -8.0927 -3.3283 -3.3267 0.0697 0.0867 5.0182 5.1320 5.5300 5.5686 7.6604 7.7402 10.4245 10.4557 10.6657 10.6983 13.4732 13.5053 k = 0.5000 0.2583 0.2471 ( 1780 PWs) bands (ev): -8.5885 -8.5823 -8.5738 -8.5734 -8.1513 -8.1405 -8.1213 -8.1183 -8.0927 -8.0927 -3.3385 -3.3372 0.0673 0.0808 5.1143 5.2087 5.5851 5.6111 7.5553 7.6249 10.4525 10.4764 10.6299 10.6528 13.4085 13.4338 k = 0.5000 0.2659 0.2364 ( 1782 PWs) bands (ev): -8.5875 -8.5827 -8.5740 -8.5738 -8.1500 -8.1418 -8.1210 -8.1188 -8.0927 -8.0927 -3.3464 -3.3454 0.0657 0.0758 5.1926 5.2640 5.6396 5.6534 7.4657 7.5225 10.4728 10.4880 10.6088 10.6216 13.3552 13.3741 k = 0.5000 0.2735 0.2256 ( 1780 PWs) bands (ev): -8.5865 -8.5832 -8.5742 -8.5741 -8.1486 -8.1431 -8.1207 -8.1192 -8.0927 -8.0927 -3.3520 -3.3514 0.0651 0.0718 5.2512 5.2982 5.6869 5.6917 7.3981 7.4387 10.4834 10.4909 10.6004 10.6049 13.3162 13.3287 k = 0.5000 0.2811 0.2149 ( 1774 PWs) bands (ev): -8.5855 -8.5839 -8.5743 -8.5743 -8.1472 -8.1445 -8.1203 -8.1196 -8.0926 -8.0926 -3.3554 -3.3550 0.0653 0.0686 5.2900 5.3131 5.7191 5.7197 7.3587 7.3801 10.4864 10.4894 10.5987 10.5993 13.2932 13.2994 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.5847 -8.5847 -8.5743 -8.5743 -8.1458 -8.1458 -8.1199 -8.1199 -8.0926 -8.0926 -3.3563 -3.3563 0.0665 0.0665 5.3103 5.3103 5.7303 5.7303 7.3524 7.3524 10.4875 10.4875 10.5986 10.5986 13.2875 13.2875 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -8.5847 -8.5847 -8.5743 -8.5743 -8.1458 -8.1458 -8.1199 -8.1199 -8.0926 -8.0926 -3.3563 -3.3563 0.0665 0.0665 5.3103 5.3103 5.7303 5.7303 7.3524 7.3524 10.4875 10.4875 10.5986 10.5986 13.2875 13.2875 k = 0.4962 0.2865 0.2165 ( 1774 PWs) bands (ev): -8.5855 -8.5839 -8.5743 -8.5743 -8.1472 -8.1445 -8.1203 -8.1196 -8.0926 -8.0926 -3.3554 -3.3550 0.0653 0.0686 5.2901 5.3131 5.7192 5.7197 7.3587 7.3800 10.4864 10.4894 10.5989 10.5991 13.2931 13.2994 k = 0.4924 0.2843 0.2289 ( 1780 PWs) bands (ev): -8.5865 -8.5832 -8.5742 -8.5741 -8.1486 -8.1431 -8.1207 -8.1192 -8.0927 -8.0927 -3.3521 -3.3514 0.0651 0.0717 5.2514 5.2983 5.6876 5.6915 7.3978 7.4383 10.4840 10.4903 10.6022 10.6030 13.3160 13.3285 k = 0.4886 0.2821 0.2412 ( 1780 PWs) bands (ev): -8.5875 -8.5827 -8.5740 -8.5738 -8.1500 -8.1418 -8.1210 -8.1188 -8.0927 -8.0927 -3.3465 -3.3455 0.0657 0.0758 5.1932 5.2642 5.6416 5.6524 7.4651 7.5216 10.4757 10.4854 10.6140 10.6159 13.3549 13.3737 k = 0.4848 0.2799 0.2536 ( 1779 PWs) bands (ev): -8.5885 -8.5823 -8.5738 -8.5734 -8.1513 -8.1405 -8.1213 -8.1184 -8.0927 -8.0927 -3.3386 -3.3373 0.0673 0.0808 5.1153 5.2087 5.5896 5.6088 7.5542 7.6233 10.4594 10.4716 10.6390 10.6415 13.4078 13.4330 k = 0.4811 0.2777 0.2660 ( 1771 PWs) bands (ev): -8.5895 -8.5820 -8.5735 -8.5727 -8.1527 -8.1392 -8.1216 -8.1179 -8.0927 -8.0927 -3.3285 -3.3269 0.0696 0.0866 5.0195 5.1313 5.5383 5.5645 7.6585 7.7372 10.4369 10.4506 10.6773 10.6798 13.4722 13.5042 k = 0.4773 0.2756 0.2784 ( 1766 PWs) bands (ev): -8.5905 -8.5818 -8.5732 -8.5720 -8.1540 -8.1379 -8.1218 -8.1174 -8.0928 -8.0927 -3.3160 -3.3142 0.0727 0.0933 4.9093 5.0344 5.4905 5.5209 7.7723 7.8581 10.4118 10.4260 10.7271 10.7296 13.5448 13.5840 k = 0.4735 0.2734 0.2907 ( 1771 PWs) bands (ev): -8.5915 -8.5818 -8.5729 -8.5713 -8.1553 -8.1367 -8.1221 -8.1170 -8.0929 -8.0928 -3.3014 -3.2992 0.0763 0.1006 4.7882 4.9226 5.4458 5.4779 7.8906 7.9813 10.3879 10.4017 10.7872 10.7894 13.6215 13.6688 k = 0.4697 0.2712 0.3031 ( 1773 PWs) bands (ev): -8.5926 -8.5818 -8.5726 -8.5704 -8.1566 -8.1355 -8.1223 -8.1165 -8.0930 -8.0928 -3.2845 -3.2821 0.0804 0.1085 4.6596 4.8006 5.4027 5.4348 8.0089 8.1028 10.3688 10.3811 10.8565 10.8585 13.6972 13.7536 k = 0.4659 0.2690 0.3155 ( 1771 PWs) bands (ev): -8.5935 -8.5819 -8.5722 -8.5695 -8.1579 -8.1343 -8.1224 -8.1161 -8.0931 -8.0929 -3.2655 -3.2629 0.0848 0.1169 4.5263 4.6724 5.3601 5.3913 8.1234 8.2187 10.3583 10.3678 10.9344 10.9361 13.7656 13.8322 k = 0.4621 0.2668 0.3278 ( 1774 PWs) bands (ev): -8.5945 -8.5820 -8.5719 -8.5687 -8.1592 -8.1333 -8.1226 -8.1156 -8.0932 -8.0929 -3.2443 -3.2415 0.0894 0.1256 4.3904 4.5408 5.3170 5.3471 8.2303 8.3251 10.3602 10.3652 11.0202 11.0217 13.8186 13.8966 k = 0.4583 0.2646 0.3402 ( 1774 PWs) bands (ev): -8.5955 -8.5821 -8.5716 -8.5678 -8.1604 -8.1322 -8.1226 -8.1151 -8.0933 -8.0930 -3.2210 -3.2180 0.0939 0.1344 4.2537 4.4078 5.2732 5.3020 8.3260 8.4185 10.3765 10.3779 11.1135 11.1147 13.8476 13.9369 k = 0.4545 0.2624 0.3526 ( 1774 PWs) bands (ev): -8.5964 -8.5823 -8.5712 -8.5669 -8.1615 -8.1313 -8.1227 -8.1147 -8.0934 -8.0930 -3.1957 -3.1926 0.0981 0.1431 4.1173 4.2752 5.2285 5.2560 8.4077 8.4959 10.4049 10.4146 11.2136 11.2147 13.8448 13.9432 k = 0.4508 0.2602 0.3649 ( 1776 PWs) bands (ev): -8.5973 -8.5825 -8.5709 -8.5660 -8.1627 -8.1305 -8.1226 -8.1142 -8.0936 -8.0931 -3.1684 -3.1652 0.1018 0.1514 3.9826 4.1441 5.1830 5.2093 8.4731 8.5555 10.4522 10.4723 11.3203 11.3210 13.8064 13.9093 k = 0.4470 0.2581 0.3773 ( 1776 PWs) bands (ev): -8.5981 -8.5826 -8.5705 -8.5652 -8.1637 -8.1297 -8.1225 -8.1138 -8.0937 -8.0931 -3.1392 -3.1359 0.1048 0.1591 3.8505 4.0157 5.1369 5.1620 8.5211 8.5965 10.5195 10.5515 11.4329 11.4334 13.7344 13.8365 k = 0.4432 0.2559 0.3897 ( 1779 PWs) bands (ev): -8.5990 -8.5828 -8.5702 -8.5644 -8.1648 -8.1292 -8.1222 -8.1134 -8.0939 -8.0931 -3.1082 -3.1049 0.1066 0.1659 3.7219 3.8910 5.0902 5.1144 8.5522 8.6200 10.6063 10.6515 11.5511 11.5513 13.6350 13.7320 k = 0.4394 0.2537 0.4021 ( 1781 PWs) bands (ev): -8.5997 -8.5830 -8.5699 -8.5636 -8.1658 -8.1288 -8.1218 -8.1130 -8.0941 -8.0932 -3.0754 -3.0722 0.1071 0.1715 3.5976 3.7706 5.0432 5.0665 8.5676 8.6280 10.7107 10.7700 11.6742 11.6744 13.5160 13.6050 k = 0.4356 0.2515 0.4144 ( 1783 PWs) bands (ev): -8.6005 -8.5832 -8.5696 -8.5629 -8.1667 -8.1285 -8.1214 -8.1126 -8.0943 -8.0932 -3.0411 -3.0379 0.1058 0.1754 3.4785 3.6555 4.9962 5.0187 8.5696 8.6230 10.8302 10.9043 11.8016 11.8023 13.3844 13.4636 k = 0.4318 0.2493 0.4268 ( 1782 PWs) bands (ev): -8.6012 -8.5834 -8.5693 -8.5622 -8.1676 -8.1283 -8.1208 -8.1122 -8.0944 -8.0932 -3.0053 -3.0022 0.1025 0.1773 3.3652 3.5463 4.9493 4.9711 8.5607 8.6079 10.9613 11.0513 11.9330 11.9343 13.2460 13.3139 k = 0.4280 0.2471 0.4392 ( 1781 PWs) bands (ev): -8.6018 -8.5835 -8.5690 -8.5615 -8.1683 -8.1282 -8.1201 -8.1118 -8.0946 -8.0931 -2.9681 -2.9653 0.0968 0.1768 3.2585 3.4438 4.9027 4.9240 8.5433 8.5850 11.1003 11.2078 12.0676 12.0698 13.1058 13.1608 k = 0.4242 0.2449 0.4515 ( 1779 PWs) bands (ev): -8.6024 -8.5837 -8.5687 -8.5609 -8.1691 -8.1283 -8.1194 -8.1115 -8.0948 -8.0931 -2.9298 -2.9273 0.0885 0.1736 3.1592 3.3486 4.8568 4.8776 8.5194 8.5565 11.2426 11.3704 12.2046 12.2081 12.9688 13.0083 k = 0.4205 0.2427 0.4639 ( 1777 PWs) bands (ev): -8.6030 -8.5839 -8.5684 -8.5604 -8.1697 -8.1284 -8.1186 -8.1112 -8.0950 -8.0931 -2.8906 -2.8883 0.0774 0.1673 3.0680 3.2612 4.8116 4.8320 8.4909 8.5241 11.3821 11.5347 12.3420 12.3479 12.8415 12.8624 k = 0.4167 0.2406 0.4763 ( 1779 PWs) bands (ev): -8.6035 -8.5841 -8.5682 -8.5599 -8.1703 -8.1285 -8.1179 -8.1109 -8.0952 -8.0930 -2.8507 -2.8488 0.0632 0.1576 2.9854 3.1822 4.7673 4.7874 8.4593 8.4893 11.5096 11.6934 12.4724 12.4850 12.7363 12.7368 k = 0.4129 0.2384 0.4887 ( 1772 PWs) bands (ev): -8.6039 -8.5842 -8.5679 -8.5594 -8.1708 -8.1287 -8.1171 -8.1105 -8.0953 -8.0930 -2.8105 -2.8089 0.0458 0.1445 2.9121 3.1121 4.7242 4.7440 8.4258 8.4531 11.6103 11.8307 12.5413 12.5856 12.7007 12.7008 k = 0.4091 0.2362 0.5010 ( 1772 PWs) bands (ev): -8.6043 -8.5843 -8.5677 -8.5591 -8.1713 -8.1289 -8.1164 -8.1103 -8.0955 -8.0929 -2.7701 -2.7691 0.0255 0.1278 2.8484 3.0511 4.6823 4.7019 8.3914 8.4164 11.6637 11.9118 12.5272 12.5951 12.8082 12.8089 k = 0.4053 0.2340 0.5134 ( 1774 PWs) bands (ev): -8.6047 -8.5845 -8.5675 -8.5588 -8.1717 -8.1292 -8.1156 -8.1101 -8.0957 -8.0928 -2.7301 -2.7295 0.0024 0.1077 2.7947 2.9996 4.6418 4.6613 8.3567 8.3799 11.6559 11.8990 12.5816 12.6357 12.9464 12.9488 k = 0.4015 0.2318 0.5258 ( 1776 PWs) bands (ev): -8.6050 -8.5847 -8.5673 -8.5585 -8.1720 -8.1295 -8.1149 -8.1099 -8.0959 -8.0928 -2.6908 -2.6908 -0.0232 0.0846 2.7512 2.9576 4.6029 4.6223 8.3224 8.3441 11.5934 11.8106 12.7102 12.7282 13.0871 13.0928 k = 0.3977 0.2296 0.5381 ( 1775 PWs) bands (ev): -8.6053 -8.5848 -8.5671 -8.5583 -8.1722 -8.1298 -8.1142 -8.1096 -8.0961 -8.0927 -2.6535 -2.6528 -0.0506 0.0589 2.7178 2.9252 4.5656 4.5850 8.2889 8.3094 11.4954 11.6870 12.8552 12.8749 13.2266 13.2363 k = 0.3939 0.2274 0.5505 ( 1773 PWs) bands (ev): -8.6055 -8.5849 -8.5670 -8.5581 -8.1724 -8.1302 -8.1135 -8.1095 -8.0963 -8.0927 -2.6180 -2.6167 -0.0791 0.0314 2.6943 2.9020 4.5301 4.5495 8.2566 8.2762 11.3775 11.5494 12.9990 13.0539 13.3623 13.3774 k = 0.3902 0.2253 0.5629 ( 1771 PWs) bands (ev): -8.6056 -8.5851 -8.5668 -8.5580 -8.1725 -8.1306 -8.1128 -8.1093 -8.0965 -8.0926 -2.5850 -2.5832 -0.1078 0.0031 2.6806 2.8880 4.4964 4.5160 8.2258 8.2447 11.2493 11.4064 13.1473 13.2364 13.4920 13.5144 k = 0.3864 0.2231 0.5753 ( 1772 PWs) bands (ev): -8.6057 -8.5852 -8.5667 -8.5579 -8.1725 -8.1310 -8.1121 -8.1091 -8.0967 -8.0926 -2.5553 -2.5528 -0.1356 -0.0249 2.6761 2.8827 4.4647 4.4844 8.1968 8.2151 11.1161 11.2619 13.2904 13.4149 13.6132 13.6456 k = 0.3826 0.2209 0.5876 ( 1772 PWs) bands (ev): -8.6058 -8.5853 -8.5666 -8.5579 -8.1725 -8.1314 -8.1115 -8.1090 -8.0969 -8.0925 -2.5295 -2.5266 -0.1612 -0.0514 2.6803 2.8857 4.4351 4.4550 8.1697 8.1876 10.9808 11.1178 13.4200 13.5813 13.7231 13.7679 k = 0.3788 0.2187 0.6000 ( 1776 PWs) bands (ev): -8.6058 -8.5855 -8.5665 -8.5579 -8.1724 -8.1319 -8.1109 -8.1089 -8.0971 -8.0925 -2.5085 -2.5051 -0.1834 -0.0749 2.6927 2.8965 4.4076 4.4278 8.1446 8.1624 10.8453 10.9751 13.5291 13.7241 13.8188 13.8772 k = 0.3750 0.2165 0.6124 ( 1780 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1324 -8.1103 -8.1088 -8.0973 -8.0925 -2.4931 -2.4894 -0.2009 -0.0943 2.7127 2.9147 4.3823 4.4028 8.1217 8.1394 10.7108 10.8346 13.6128 13.8270 13.9024 13.9689 k = 0.6250-0.0722 0.4082 ( 1780 PWs) bands (ev): -8.6058 -8.5856 -8.5664 -8.5580 -8.1723 -8.1324 -8.1103 -8.1088 -8.0973 -8.0925 -2.4931 -2.4894 -0.2009 -0.0943 2.7127 2.9147 4.3823 4.4028 8.1217 8.1394 10.7108 10.8346 13.6128 13.8270 13.9024 13.9689 k = 0.6184-0.0836 0.4082 ( 1768 PWs) bands (ev): -8.6056 -8.5858 -8.5663 -8.5581 -8.1718 -8.1332 -8.1093 -8.1086 -8.0976 -8.0925 -2.4734 -2.4693 -0.2250 -0.1221 2.7572 2.9556 4.3413 4.3625 8.0845 8.1023 10.4793 10.5943 13.7371 13.9621 14.0427 14.1117 k = 0.6118-0.0950 0.4082 ( 1760 PWs) bands (ev): -8.6054 -8.5861 -8.5662 -8.5583 -8.1713 -8.1341 -8.1084 -8.1083 -8.0979 -8.0924 -2.4570 -2.4527 -0.2463 -0.1475 2.8086 3.0031 4.3023 4.3243 8.0486 8.0667 10.2503 10.3579 13.8654 14.0995 14.1839 14.2554 k = 0.6053-0.1064 0.4082 ( 1764 PWs) bands (ev): -8.6052 -8.5864 -8.5660 -8.5585 -8.1708 -8.1350 -8.1082 -8.1073 -8.0983 -8.0925 -2.4438 -2.4392 -0.2649 -0.1706 2.8664 3.0567 4.2653 4.2882 8.0141 8.0327 10.0250 10.1260 13.9968 14.2390 14.3254 14.3997 k = 0.5987-0.1177 0.4082 ( 1764 PWs) bands (ev): -8.6049 -8.5867 -8.5659 -8.5587 -8.1702 -8.1360 -8.1080 -8.1064 -8.0986 -8.0925 -2.4333 -2.4287 -0.2812 -0.1918 2.9301 3.1159 4.2304 4.2543 7.9810 8.0003 9.8044 9.8993 14.1306 14.3800 14.4669 14.5441 k = 0.5921-0.1291 0.4082 ( 1760 PWs) bands (ev): -8.6045 -8.5871 -8.5658 -8.5590 -8.1695 -8.1370 -8.1077 -8.1055 -8.0990 -8.0926 -2.4253 -2.4208 -0.2954 -0.2113 2.9992 3.1802 4.1978 4.2228 7.9494 7.9696 9.5894 9.6785 14.2664 14.5223 14.6078 14.6883 k = 0.5855-0.1405 0.4082 ( 1768 PWs) bands (ev): -8.6042 -8.5875 -8.5657 -8.5593 -8.1688 -8.1381 -8.1075 -8.1046 -8.0994 -8.0927 -2.4195 -2.4150 -0.3078 -0.2291 3.0728 3.2488 4.1675 4.1937 7.9192 7.9405 9.3810 9.4643 14.4034 14.6654 14.7476 14.8318 k = 0.5789-0.1519 0.4082 ( 1770 PWs) bands (ev): -8.6037 -8.5880 -8.5655 -8.5597 -8.1679 -8.1392 -8.1073 -8.1038 -8.0998 -8.0928 -2.4155 -2.4112 -0.3185 -0.2454 3.1501 3.3208 4.1395 4.1672 7.8903 7.9131 9.1801 9.2574 14.5412 14.8088 14.8857 14.9740 k = 0.5724-0.1633 0.4082 ( 1770 PWs) bands (ev): -8.6033 -8.5884 -8.5654 -8.5600 -8.1670 -8.1403 -8.1071 -8.1030 -8.1001 -8.0929 -2.4131 -2.4090 -0.3277 -0.2604 3.2301 3.3950 4.1141 4.1434 7.8626 7.8872 8.9881 9.0590 14.6790 14.9516 15.0215 15.1142 k = 0.5658-0.1747 0.4082 ( 1770 PWs) bands (ev): -8.6027 -8.5890 -8.5652 -8.5603 -8.1661 -8.1414 -8.1068 -8.1022 -8.1004 -8.0930 -2.4119 -2.4080 -0.3355 -0.2742 3.3116 3.4702 4.0916 4.1225 7.8360 7.8627 8.8062 8.8700 14.8163 15.0928 15.1542 15.2516 k = 0.5592-0.1861 0.4082 ( 1766 PWs) bands (ev): -8.6021 -8.5895 -8.5651 -8.5606 -8.1650 -8.1426 -8.1066 -8.1017 -8.1006 -8.0931 -2.4116 -2.4081 -0.3420 -0.2868 3.3930 3.5448 4.0721 4.1047 7.8100 7.8394 8.6360 8.6918 14.9522 15.2306 15.2837 15.3851 k = 0.5526-0.1975 0.4082 ( 1764 PWs) bands (ev): -8.6015 -8.5901 -8.5650 -8.5610 -8.1639 -8.1437 -8.1064 -8.1016 -8.1003 -8.0933 -2.4120 -2.4088 -0.3475 -0.2983 3.4728 3.6168 4.0563 4.0904 7.7843 7.8169 8.4794 8.5261 15.0856 15.3620 15.4102 15.5135 k = 0.5461-0.2089 0.4082 ( 1764 PWs) bands (ev): -8.6008 -8.5907 -8.5648 -8.5613 -8.1628 -8.1450 -8.1061 -8.1018 -8.0997 -8.0935 -2.4128 -2.4100 -0.3518 -0.3088 3.5490 3.6836 4.0449 4.0799 7.7582 7.7945 8.3387 8.3750 15.2153 15.4826 15.5350 15.6354 k = 0.5395-0.2203 0.4082 ( 1760 PWs) bands (ev): -8.6001 -8.5913 -8.5646 -8.5616 -8.1616 -8.1462 -8.1058 -8.1021 -8.0990 -8.0937 -2.4140 -2.4116 -0.3551 -0.3182 3.6194 3.7423 4.0392 4.0736 7.7310 7.7713 8.2163 8.2412 15.3397 15.5891 15.6574 15.7489 k = 0.5329-0.2317 0.4082 ( 1760 PWs) bands (ev): -8.5994 -8.5920 -8.5644 -8.5619 -8.1604 -8.1475 -8.1056 -8.1025 -8.0984 -8.0940 -2.4152 -2.4132 -0.3573 -0.3267 3.6817 3.7893 4.0407 4.0720 7.7021 7.7457 8.1148 8.1280 15.4569 15.6800 15.7739 15.8520 k = 0.5263-0.2431 0.4082 ( 1760 PWs) bands (ev): -8.5987 -8.5927 -8.5642 -8.5622 -8.1592 -8.1488 -8.1053 -8.1028 -8.0978 -8.0943 -2.4164 -2.4147 -0.3586 -0.3341 3.7340 3.8221 4.0498 4.0750 7.6721 7.7162 8.0355 8.0387 15.5645 15.7540 15.8798 15.9420 k = 0.5197-0.2545 0.4082 ( 1768 PWs) bands (ev): -8.5980 -8.5934 -8.5641 -8.5626 -8.1579 -8.1501 -8.1050 -8.1032 -8.0973 -8.0946 -2.4173 -2.4161 -0.3589 -0.3405 3.7752 3.8408 4.0645 4.0816 7.6434 7.6830 7.9752 7.9782 15.6596 15.8088 15.9706 16.0160 k = 0.5132-0.2659 0.4082 ( 1768 PWs) bands (ev): -8.5972 -8.5942 -8.5638 -8.5628 -8.1567 -8.1514 -8.1047 -8.1035 -8.0968 -8.0950 -2.4180 -2.4172 -0.3583 -0.3460 3.8056 3.8481 4.0800 4.0895 7.6204 7.6500 7.9356 7.9402 15.7390 15.8422 16.0417 16.0708 k = 0.5066-0.2773 0.4082 ( 1772 PWs) bands (ev): -8.5965 -8.5950 -8.5636 -8.5631 -8.1554 -8.1528 -8.1045 -8.1038 -8.0963 -8.0954 -2.4184 -2.4180 -0.3566 -0.3505 3.8266 3.8473 4.0917 4.0957 7.6077 7.6234 7.9153 7.9183 15.7993 15.8520 16.0889 16.1030 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -8.5957 -8.5957 -8.5634 -8.5634 -8.1541 -8.1541 -8.1041 -8.1041 -8.0958 -8.0958 -2.4184 -2.4184 -0.3541 -0.3541 3.8401 3.8401 4.0970 4.0970 7.6085 7.6085 7.9102 7.9102 15.8376 15.8376 16.1095 16.1095 Writing output data file GaSb.save init_run : 2.40s CPU 13.34s WALL ( 1 calls) electrons : 115.24s CPU 119.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.27s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 115.22s CPU 119.00s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.78s WALL ( 1 calls) v_h : 0.00s CPU 0.04s WALL ( 1 calls) v_xc : 0.03s CPU 0.43s WALL ( 1 calls) newd : 0.25s CPU 0.59s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 353 calls) cegterg : 94.53s CPU 95.35s WALL ( 426 calls) Called by sum_band: Called by *egterg: h_psi : 52.35s CPU 56.18s WALL ( 6953 calls) s_psi : 4.51s CPU 4.93s WALL ( 6953 calls) g_psi : 0.06s CPU 0.16s WALL ( 6174 calls) cdiaghg : 25.63s CPU 24.84s WALL ( 6527 calls) cegterg:over : 8.65s CPU 7.10s WALL ( 6174 calls) cegterg:upda : 0.33s CPU 1.07s WALL ( 6174 calls) cegterg:last : 0.42s CPU 0.93s WALL ( 1485 calls) Called by h_psi: h_psi:vloc : 43.80s CPU 46.97s WALL ( 6953 calls) h_psi:vnl : 8.52s CPU 8.94s WALL ( 6953 calls) add_vuspsi : 1.83s CPU 3.36s WALL ( 6953 calls) General routines calbec : 6.68s CPU 5.55s WALL ( 6953 calls) fft : 0.35s CPU 1.23s WALL ( 19 calls) ffts : 0.03s CPU 0.08s WALL ( 4 calls) fftw : 41.93s CPU 44.89s WALL ( 457196 calls) interpolate : 0.11s CPU 0.17s WALL ( 4 calls) davcio : 0.01s CPU 1.22s WALL ( 706 calls) Parallel routines fft_scatter : 29.08s CPU 30.76s WALL ( 457219 calls) PWSCF : 2m24.86s CPU 3m35.46s WALL This run was terminated on: 17:40:34 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=