Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:13:10 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiMgP.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 14 1435 1435 216 Max 51 51 15 1440 1440 220 Sum 1813 1813 511 51733 51733 7799 bravais-lattice index = 14 lattice parameter (alat) = 8.0455 a.u. unit-cell volume = 368.2497 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.045489 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 350 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028571 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028571 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028571 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028571 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028571 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028571 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028571 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028571 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028571 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028571 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028571 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028571 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028571 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028571 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028571 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028571 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028571 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028571 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028571 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028571 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028571 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028571 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028571 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028571 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028571 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028571 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028571 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028571 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028571 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028571 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028571 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028571 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028571 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028571 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028571 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028571 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028571 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028571 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028571 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028571 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028571 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028571 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028571 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028571 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028571 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028571 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028571 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028571 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028571 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028571 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028571 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028571 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028571 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028571 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028571 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028571 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028571 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028571 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028571 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028571 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028571 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028571 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028571 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028571 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028571 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028571 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028571 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028571 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028571 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028571 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028571 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028571 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028571 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028571 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028571 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028571 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028571 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028571 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028571 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028571 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028571 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028571 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028571 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028571 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028571 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028571 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028571 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028571 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028571 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028571 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028571 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028571 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028571 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028571 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028571 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028571 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028571 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028571 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028571 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028571 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028571 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028571 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028571 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028571 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028571 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028571 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028571 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028571 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028571 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028571 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028571 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028571 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028571 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028571 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028571 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028571 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028571 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028571 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028571 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028571 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028571 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028571 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028571 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028571 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028571 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028571 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028571 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028571 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028571 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028571 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028571 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028571 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028571 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028571 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028571 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028571 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028571 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028571 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028571 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028571 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028571 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028571 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028571 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028571 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028571 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028571 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028571 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028571 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028571 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028571 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028571 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028571 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028571 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028571 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028571 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028571 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028571 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028571 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028571 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028571 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028571 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028571 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028571 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028571 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028571 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028571 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028571 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028571 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028571 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028571 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028571 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028571 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028571 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028571 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028571 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028571 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028571 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028571 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028571 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028571 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028571 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028571 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028571 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028571 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028571 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028571 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028571 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028571 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028571 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028571 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028571 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028571 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028571 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028571 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028571 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 208) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0028571 k( 209) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0028571 k( 210) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0028571 k( 211) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0028571 k( 212) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0028571 k( 213) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0028571 k( 214) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0028571 k( 215) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0028571 k( 216) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0028571 k( 217) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0028571 k( 218) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0028571 k( 219) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0028571 k( 220) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0028571 k( 221) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0028571 k( 222) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0028571 k( 223) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0028571 k( 224) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0028571 k( 225) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0028571 k( 226) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0028571 k( 227) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0028571 k( 228) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0028571 k( 229) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0028571 k( 230) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0028571 k( 231) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0028571 k( 232) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0028571 k( 233) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0028571 k( 234) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0028571 k( 235) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0028571 k( 236) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0028571 k( 237) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0028571 k( 238) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0028571 k( 239) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 241) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028571 k( 242) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028571 k( 243) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028571 k( 244) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028571 k( 245) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028571 k( 246) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028571 k( 247) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028571 k( 248) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028571 k( 249) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028571 k( 250) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028571 k( 251) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028571 k( 252) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028571 k( 253) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028571 k( 254) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028571 k( 255) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028571 k( 256) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028571 k( 257) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028571 k( 258) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028571 k( 259) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028571 k( 261) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028571 k( 262) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028571 k( 263) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028571 k( 264) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028571 k( 265) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028571 k( 266) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028571 k( 267) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028571 k( 268) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028571 k( 269) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028571 k( 270) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028571 k( 271) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028571 k( 272) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028571 k( 273) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028571 k( 274) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028571 k( 275) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028571 k( 276) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028571 k( 277) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028571 k( 278) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028571 k( 279) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028571 k( 280) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028571 k( 281) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028571 k( 282) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028571 k( 283) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028571 k( 284) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028571 k( 285) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028571 k( 286) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028571 k( 287) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028571 k( 288) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028571 k( 289) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028571 k( 290) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028571 k( 291) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028571 k( 292) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028571 k( 293) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028571 k( 294) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028571 k( 295) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028571 k( 296) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028571 k( 297) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028571 k( 299) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0028571 k( 300) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0028571 k( 301) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0028571 k( 302) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0028571 k( 303) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0028571 k( 304) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0028571 k( 305) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0028571 k( 306) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0028571 k( 307) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0028571 k( 308) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0028571 k( 309) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0028571 k( 310) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0028571 k( 311) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0028571 k( 312) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0028571 k( 313) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0028571 k( 314) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0028571 k( 315) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0028571 k( 316) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0028571 k( 317) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0028571 k( 318) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0028571 k( 319) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0028571 k( 320) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0028571 k( 321) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0028571 k( 322) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0028571 k( 323) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0028571 k( 324) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0028571 k( 325) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0028571 k( 326) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0028571 k( 327) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0028571 k( 328) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0028571 k( 329) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0028571 k( 330) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028571 k( 331) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028571 k( 332) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028571 k( 333) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028571 k( 334) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028571 k( 335) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028571 k( 336) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028571 k( 337) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028571 k( 338) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028571 k( 339) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028571 k( 340) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028571 k( 341) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028571 k( 342) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028571 k( 343) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028571 k( 344) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028571 k( 345) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028571 k( 346) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028571 k( 347) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028571 k( 348) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028571 k( 349) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028571 k( 350) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028571 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028571 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028571 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028571 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028571 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028571 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028571 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028571 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028571 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028571 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028571 k( 13) = ( 0.1132076 0.0000000 0.1132075), wk = 0.0028571 k( 14) = ( 0.1226415 0.0000000 0.1226415), wk = 0.0028571 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028571 k( 16) = ( 0.1415094 0.0000000 0.1415094), wk = 0.0028571 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028571 k( 18) = ( 0.1603774 0.0000000 0.1603774), wk = 0.0028571 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028571 k( 20) = ( 0.1792453 0.0000000 0.1792453), wk = 0.0028571 k( 21) = ( 0.1886792 0.0000000 0.1886793), wk = 0.0028571 k( 22) = ( 0.1981132 0.0000000 0.1981132), wk = 0.0028571 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028571 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028571 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028571 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028571 k( 27) = ( 0.2452830 0.0000000 0.2452830), wk = 0.0028571 k( 28) = ( 0.2547170 0.0000000 0.2547170), wk = 0.0028571 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028571 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028571 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028571 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028571 k( 33) = ( 0.3018868 0.0000000 0.3018868), wk = 0.0028571 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028571 k( 35) = ( 0.3207547 0.0000000 0.3207547), wk = 0.0028571 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028571 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028571 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028571 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028571 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028571 k( 41) = ( 0.3773585 0.0000000 0.3773585), wk = 0.0028571 k( 42) = ( 0.3867925 0.0000000 0.3867925), wk = 0.0028571 k( 43) = ( 0.3962264 0.0000000 0.3962264), wk = 0.0028571 k( 44) = ( 0.4056604 0.0000000 0.4056604), wk = 0.0028571 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028571 k( 46) = ( 0.4245283 0.0000000 0.4245283), wk = 0.0028571 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028571 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028571 k( 49) = ( 0.4528302 0.0000000 0.4528302), wk = 0.0028571 k( 50) = ( 0.4622641 0.0000000 0.4622641), wk = 0.0028571 k( 51) = ( 0.4716981 0.0000000 0.4716981), wk = 0.0028571 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028571 k( 53) = ( 0.4905660 0.0000000 0.4905660), wk = 0.0028571 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028571 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028571 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028571 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028571 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028571 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028571 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028571 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028571 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028571 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028571 k( 66) = ( 0.5000000 0.1018519 0.6018518), wk = 0.0028571 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028571 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028571 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028571 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028571 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028571 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028571 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028571 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028571 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028571 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028571 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028571 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028571 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028571 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028571 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028571 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028571 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028571 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028571 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028571 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028571 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028571 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028571 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028571 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028571 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028571 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028571 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028571 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028571 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028571 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028571 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028571 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028571 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028571 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028571 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028571 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028571 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028571 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028571 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028571 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028571 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028571 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028571 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028571 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028571 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028571 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028571 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028571 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028571 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028571 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028571 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028571 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028571 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028571 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028571 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028571 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028571 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028571 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028571 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028571 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028571 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028571 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028571 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028571 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028571 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028571 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028571 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028571 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028571 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028571 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028571 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028571 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028571 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028571 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028571 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028571 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028571 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028571 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028571 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028571 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028571 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028571 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028571 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028571 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028571 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028571 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028571 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028571 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028571 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028571 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028571 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028571 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028571 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028571 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028571 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028571 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028571 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028571 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028571 k( 170) = ( 0.1086957 0.1086957 0.1086956), wk = 0.0028571 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028571 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028571 k( 173) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0028571 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028571 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028571 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028571 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028571 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028571 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028571 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028571 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028571 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028571 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028571 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028571 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028571 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028571 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028571 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028571 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028571 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028571 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028571 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028571 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028571 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028571 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028571 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028571 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028571 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028571 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028571 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028571 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028571 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028571 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028571 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028571 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028571 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 208) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0028571 k( 209) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0028571 k( 210) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0028571 k( 211) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0028571 k( 212) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0028571 k( 213) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0028571 k( 214) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0028571 k( 215) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0028571 k( 216) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0028571 k( 217) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0028571 k( 218) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0028571 k( 219) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0028571 k( 220) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0028571 k( 221) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0028571 k( 222) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0028571 k( 223) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0028571 k( 224) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0028571 k( 225) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0028571 k( 226) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0028571 k( 227) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0028571 k( 228) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0028571 k( 229) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0028571 k( 230) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0028571 k( 231) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0028571 k( 232) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0028571 k( 233) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0028571 k( 234) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0028571 k( 235) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0028571 k( 236) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0028571 k( 237) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0028571 k( 238) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0028571 k( 239) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 241) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028571 k( 242) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028571 k( 243) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028571 k( 244) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028571 k( 245) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028571 k( 246) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028571 k( 247) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028571 k( 248) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028571 k( 249) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028571 k( 250) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028571 k( 251) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028571 k( 252) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028571 k( 253) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028571 k( 254) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028571 k( 255) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028571 k( 256) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028571 k( 257) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028571 k( 258) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028571 k( 259) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028571 k( 261) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028571 k( 262) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028571 k( 263) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028571 k( 264) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028571 k( 265) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028571 k( 266) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028571 k( 267) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028571 k( 268) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028571 k( 269) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028571 k( 270) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028571 k( 271) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028571 k( 272) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028571 k( 273) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028571 k( 274) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028571 k( 275) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028571 k( 276) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028571 k( 277) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028571 k( 278) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028571 k( 279) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028571 k( 280) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028571 k( 281) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028571 k( 282) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028571 k( 283) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028571 k( 284) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028571 k( 285) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028571 k( 286) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028571 k( 287) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028571 k( 288) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028571 k( 289) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028571 k( 290) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028571 k( 291) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028571 k( 292) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028571 k( 293) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028571 k( 294) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028571 k( 295) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028571 k( 296) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028571 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028571 k( 299) = ( 0.4960938 0.4960938 0.5078125), wk = 0.0028571 k( 300) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0028571 k( 301) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0028571 k( 302) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0028571 k( 303) = ( 0.4804688 0.4804688 0.5390625), wk = 0.0028571 k( 304) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0028571 k( 305) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0028571 k( 306) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0028571 k( 307) = ( 0.4648438 0.4648438 0.5703125), wk = 0.0028571 k( 308) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0028571 k( 309) = ( 0.4570312 0.4570313 0.5859375), wk = 0.0028571 k( 310) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0028571 k( 311) = ( 0.4492188 0.4492188 0.6015625), wk = 0.0028571 k( 312) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0028571 k( 313) = ( 0.4414062 0.4414063 0.6171875), wk = 0.0028571 k( 314) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0028571 k( 315) = ( 0.4335938 0.4335938 0.6328125), wk = 0.0028571 k( 316) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0028571 k( 317) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0028571 k( 318) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0028571 k( 319) = ( 0.4179688 0.4179688 0.6640625), wk = 0.0028571 k( 320) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0028571 k( 321) = ( 0.4101562 0.4101563 0.6796875), wk = 0.0028571 k( 322) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0028571 k( 323) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0028571 k( 324) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0028571 k( 325) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0028571 k( 326) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0028571 k( 327) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0028571 k( 328) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0028571 k( 329) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0028571 k( 330) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028571 k( 331) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028571 k( 332) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028571 k( 333) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028571 k( 334) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028571 k( 335) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028571 k( 336) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028571 k( 337) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028571 k( 338) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028571 k( 339) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028571 k( 340) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028571 k( 341) = ( 0.5592105 0.1184211 0.5592105), wk = 0.0028571 k( 342) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028571 k( 343) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028571 k( 344) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028571 k( 345) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028571 k( 346) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028571 k( 347) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028571 k( 348) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028571 k( 349) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028571 k( 350) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028571 Dense grid: 51733 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 380, 26) NL pseudopotentials 0.18 Mb ( 190, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1440) G-vector shells 0.00 Mb ( 396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 380, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Check: negative/imaginary core charge= -0.000011 0.000000 The potential is recalculated from file : ./LiMgP.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 6.0 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.6 secs Computing kpt #: 14 total cpu time spent up to now is 6.9 secs Computing kpt #: 15 total cpu time spent up to now is 7.2 secs Computing kpt #: 16 total cpu time spent up to now is 7.5 secs Computing kpt #: 17 total cpu time spent up to now is 7.8 secs Computing kpt #: 18 total cpu time spent up to now is 8.2 secs Computing kpt #: 19 total cpu time spent up to now is 8.6 secs Computing kpt #: 20 total cpu time spent up to now is 8.9 secs Computing kpt #: 21 total cpu time spent up to now is 9.3 secs Computing kpt #: 22 total cpu time spent up to now is 9.7 secs Computing kpt #: 23 total cpu time spent up to now is 10.1 secs Computing kpt #: 24 total cpu time spent up to now is 10.5 secs Computing kpt #: 25 total cpu time spent up to now is 10.8 secs Computing kpt #: 26 total cpu time spent up to now is 11.1 secs Computing kpt #: 27 total cpu time spent up to now is 11.5 secs Computing kpt #: 28 total cpu time spent up to now is 11.9 secs Computing kpt #: 29 total cpu time spent up to now is 12.3 secs Computing kpt #: 30 total cpu time 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is 23.1 secs Computing kpt #: 62 total cpu time spent up to now is 23.5 secs Computing kpt #: 63 total cpu time spent up to now is 23.8 secs Computing kpt #: 64 total cpu time spent up to now is 24.2 secs Computing kpt #: 65 total cpu time spent up to now is 24.5 secs Computing kpt #: 66 total cpu time spent up to now is 24.8 secs Computing kpt #: 67 total cpu time spent up to now is 25.1 secs Computing kpt #: 68 total cpu time spent up to now is 25.5 secs Computing kpt #: 69 total cpu time spent up to now is 25.8 secs Computing kpt #: 70 total cpu time spent up to now is 26.1 secs Computing kpt #: 71 total cpu time spent up to now is 26.5 secs Computing kpt #: 72 total cpu time spent up to now is 26.8 secs Computing kpt #: 73 total cpu time spent up to now is 27.1 secs Computing kpt #: 74 total cpu time spent up to now is 27.4 secs Computing kpt #: 75 total cpu time spent up to now is 27.7 secs Computing kpt #: 76 total cpu time spent up to now is 28.1 secs Computing kpt #: 77 total cpu time spent up to now is 28.4 secs Computing kpt #: 78 total cpu time spent up to now is 28.7 secs Computing kpt #: 79 total cpu time spent up to now is 29.1 secs Computing kpt #: 80 total cpu time spent up to now is 29.4 secs Computing kpt #: 81 total cpu time spent up to now is 29.8 secs Computing kpt #: 82 total cpu time spent up to now is 30.1 secs Computing kpt #: 83 total cpu time spent up to now is 30.4 secs Computing kpt #: 84 total cpu time spent up to now is 30.7 secs Computing kpt #: 85 total cpu time spent up to now is 31.0 secs Computing kpt #: 86 total cpu time spent up to now is 31.3 secs Computing kpt #: 87 total cpu time spent up to now is 31.6 secs Computing kpt #: 88 total cpu time spent up to now is 32.0 secs Computing kpt #: 89 total cpu time spent up to now is 32.4 secs Computing kpt #: 90 total cpu time spent up to now is 32.7 secs Computing kpt #: 91 total cpu time spent up to now is 33.1 secs Computing kpt #: 92 total cpu time spent up to now is 33.5 secs 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total cpu time spent up to now is 63.9 secs Computing kpt #: 186 total cpu time spent up to now is 64.3 secs Computing kpt #: 187 total cpu time spent up to now is 64.7 secs Computing kpt #: 188 total cpu time spent up to now is 65.0 secs Computing kpt #: 189 total cpu time spent up to now is 65.4 secs Computing kpt #: 190 total cpu time spent up to now is 65.7 secs Computing kpt #: 191 total cpu time spent up to now is 66.0 secs Computing kpt #: 192 total cpu time spent up to now is 66.3 secs Computing kpt #: 193 total cpu time spent up to now is 66.6 secs Computing kpt #: 194 total cpu time spent up to now is 66.9 secs Computing kpt #: 195 total cpu time spent up to now is 67.2 secs Computing kpt #: 196 total cpu time spent up to now is 67.5 secs Computing kpt #: 197 total cpu time spent up to now is 67.8 secs Computing kpt #: 198 total cpu time spent up to now is 68.1 secs Computing kpt #: 199 total cpu time spent up to now is 68.5 secs Computing kpt #: 200 total cpu time spent up 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total cpu time spent up to now is 78.5 secs Computing kpt #: 232 total cpu time spent up to now is 78.8 secs Computing kpt #: 233 total cpu time spent up to now is 79.2 secs Computing kpt #: 234 total cpu time spent up to now is 79.5 secs Computing kpt #: 235 total cpu time spent up to now is 79.9 secs Computing kpt #: 236 total cpu time spent up to now is 80.2 secs Computing kpt #: 237 total cpu time spent up to now is 80.5 secs Computing kpt #: 238 total cpu time spent up to now is 80.9 secs Computing kpt #: 239 total cpu time spent up to now is 81.3 secs Computing kpt #: 240 total cpu time spent up to now is 81.6 secs Computing kpt #: 241 total cpu time spent up to now is 81.9 secs Computing kpt #: 242 total cpu time spent up to now is 82.3 secs Computing kpt #: 243 total cpu time spent up to now is 82.7 secs Computing kpt #: 244 total cpu time spent up to now is 83.1 secs Computing kpt #: 245 total cpu time spent up to now is 83.4 secs Computing kpt #: 246 total cpu time spent up to now is 83.8 secs Computing kpt #: 247 total cpu time spent up to now is 84.2 secs Computing kpt #: 248 total cpu time spent up to now is 84.5 secs Computing kpt #: 249 total cpu time spent up to now is 84.9 secs Computing kpt #: 250 total cpu time spent up to now is 85.2 secs Computing kpt #: 251 total cpu time spent up to now is 85.6 secs Computing kpt #: 252 total cpu time spent up to now is 85.9 secs Computing kpt #: 253 total cpu time spent up to now is 86.2 secs Computing kpt #: 254 total cpu time spent up to now is 86.6 secs Computing kpt #: 255 total cpu time spent up to now is 86.9 secs Computing kpt #: 256 total cpu time spent up to now is 87.3 secs Computing kpt #: 257 total cpu time spent up to now is 87.6 secs Computing kpt #: 258 total cpu time spent up to now is 87.9 secs Computing kpt #: 259 total cpu time spent up to now is 88.3 secs Computing kpt #: 260 total cpu time spent up to now is 88.6 secs Computing kpt #: 261 total cpu time spent up to now is 88.9 secs Computing kpt #: 262 total cpu time spent up to now is 89.2 secs Computing kpt #: 263 total cpu time spent up to now is 89.6 secs Computing kpt #: 264 total cpu time spent up to now is 89.9 secs Computing kpt #: 265 total cpu time spent up to now is 90.3 secs Computing kpt #: 266 total cpu time spent up to now is 90.7 secs Computing kpt #: 267 total cpu time spent up to now is 91.0 secs Computing kpt #: 268 total cpu time spent up to now is 91.4 secs Computing kpt #: 269 total cpu time spent up to now is 91.7 secs Computing kpt #: 270 total cpu time spent up to now is 92.1 secs Computing kpt #: 271 total cpu time spent up to now is 92.5 secs Computing kpt #: 272 total cpu time spent up to now is 92.8 secs Computing kpt #: 273 total cpu time spent up to now is 93.2 secs Computing kpt #: 274 total cpu time spent up to now is 93.6 secs Computing kpt #: 275 total cpu time spent up to now is 93.9 secs Computing kpt #: 276 total cpu time spent up to now is 94.3 secs Computing kpt #: 277 total cpu time spent up to now is 94.7 secs Computing kpt #: 278 total cpu time spent up to now is 95.0 secs Computing kpt #: 279 total cpu time spent up to now is 95.3 secs Computing kpt #: 280 total cpu time spent up to now is 95.7 secs Computing kpt #: 281 total cpu time spent up to now is 96.0 secs Computing kpt #: 282 total cpu time spent up to now is 96.3 secs Computing kpt #: 283 total cpu time spent up to now is 96.7 secs Computing kpt #: 284 total cpu time spent up to now is 97.0 secs Computing kpt #: 285 total cpu time spent up to now is 97.3 secs Computing kpt #: 286 total cpu time spent up to now is 97.6 secs Computing kpt #: 287 total cpu time spent up to now is 97.9 secs Computing kpt #: 288 total cpu time spent up to now is 98.2 secs Computing kpt #: 289 total cpu time spent up to now is 98.5 secs Computing kpt #: 290 total cpu time spent up to now is 98.8 secs Computing kpt #: 291 total cpu time spent up to now is 99.1 secs Computing kpt #: 292 total cpu time spent up to now is 99.4 secs Computing kpt #: 293 total cpu time spent up to now is 99.7 secs Computing kpt #: 294 total cpu time spent up to now is 100.0 secs Computing kpt #: 295 total cpu time spent up to now is 100.3 secs Computing kpt #: 296 total cpu time spent up to now is 100.5 secs Computing kpt #: 297 total cpu time spent up to now is 100.9 secs Computing kpt #: 298 total cpu time spent up to now is 101.2 secs Computing kpt #: 299 total cpu time spent up to now is 101.4 secs Computing kpt #: 300 total cpu time spent up to now is 101.7 secs Computing kpt #: 301 total cpu time spent up to now is 102.0 secs Computing kpt #: 302 total cpu time spent up to now is 102.3 secs Computing kpt #: 303 total cpu time spent up to now is 102.7 secs Computing kpt #: 304 total cpu time spent up to now is 103.0 secs Computing kpt #: 305 total cpu time spent up to now is 103.3 secs Computing kpt #: 306 total cpu time spent up to now is 103.6 secs Computing kpt #: 307 total cpu time spent up to now is 103.9 secs Computing kpt #: 308 total cpu time spent up to now is 104.2 secs Computing kpt #: 309 total cpu time spent up to now is 104.5 secs Computing kpt #: 310 total cpu time spent up to now is 104.8 secs Computing kpt #: 311 total cpu time spent up to now is 105.2 secs Computing kpt #: 312 total cpu time spent up to now is 105.5 secs Computing kpt #: 313 total cpu time spent up to now is 105.8 secs Computing kpt #: 314 total cpu time spent up to now is 106.2 secs Computing kpt #: 315 total cpu time spent up to now is 106.5 secs Computing kpt #: 316 total cpu time spent up to now is 106.8 secs Computing kpt #: 317 total cpu time spent up to now is 107.2 secs Computing kpt #: 318 total cpu time spent up to now is 107.6 secs Computing kpt #: 319 total cpu time spent up to now is 107.9 secs Computing kpt #: 320 total cpu time spent up to now is 108.2 secs Computing kpt #: 321 total cpu time spent up to now is 108.5 secs Computing kpt #: 322 total cpu time spent up to now is 108.9 secs Computing kpt #: 323 total cpu time spent up to now is 109.3 secs Computing kpt #: 324 total cpu time spent up to now is 109.7 secs Computing kpt #: 325 total cpu time spent up to now is 110.0 secs Computing kpt #: 326 total cpu time spent up to now is 110.3 secs Computing kpt #: 327 total cpu time spent up to now is 110.7 secs Computing kpt #: 328 total cpu time spent up to now is 111.0 secs Computing kpt #: 329 total cpu time spent up to now is 111.3 secs Computing kpt #: 330 total cpu time spent up to now is 111.7 secs Computing kpt #: 331 total cpu time spent up to now is 112.0 secs Computing kpt #: 332 total cpu time spent up to now is 112.3 secs Computing kpt #: 333 total cpu time spent up to now is 112.6 secs Computing kpt #: 334 total cpu time spent up to now is 112.9 secs Computing kpt #: 335 total cpu time spent up to now is 113.2 secs Computing kpt #: 336 total cpu time spent up to now is 113.6 secs Computing kpt #: 337 total cpu time spent up to now is 113.9 secs Computing kpt #: 338 total cpu time spent up to now is 114.3 secs Computing kpt #: 339 total cpu time spent up to now is 114.5 secs Computing kpt #: 340 total cpu time spent up to now is 114.9 secs Computing kpt #: 341 total cpu time spent up to now is 115.2 secs Computing kpt #: 342 total cpu time spent up to now is 115.5 secs Computing kpt #: 343 total cpu time spent up to now is 115.8 secs Computing kpt #: 344 total cpu time spent up to now is 116.1 secs Computing kpt #: 345 total cpu time spent up to now is 116.5 secs Computing kpt #: 346 total cpu time spent up to now is 116.9 secs Computing kpt #: 347 total cpu time spent up to now is 117.2 secs Computing kpt #: 348 total cpu time spent up to now is 117.5 secs Computing kpt #: 349 total cpu time spent up to now is 117.8 secs Computing kpt #: 350 total cpu time spent up to now is 118.2 secs ethr = 5.56E-08, avg # of iterations = 13.9 total cpu time spent up to now is 118.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2356 -5.2356 4.6274 4.6274 4.6815 4.6815 4.6815 4.6815 5.8568 5.8568 8.7861 8.7861 8.7879 8.7879 8.7879 8.7879 k = 0.0094-0.0054 0.0077 ( 6423 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2348 -5.2348 4.6210 4.6210 4.6723 4.6723 4.6788 4.6788 5.8705 5.8705 8.7860 8.7860 8.7909 8.7909 8.7919 8.7919 k = 0.0189-0.0109 0.0154 ( 6435 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2323 -5.2323 4.5970 4.5970 4.6511 4.6511 4.6706 4.6706 5.9099 5.9099 8.7824 8.7824 8.8027 8.8027 8.8037 8.8037 k = 0.0283-0.0163 0.0231 ( 6451 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2282 -5.2282 4.5484 4.5484 4.6294 4.6294 4.6572 4.6572 5.9706 5.9706 8.7765 8.7765 8.8225 8.8225 8.8233 8.8233 k = 0.0377-0.0218 0.0308 ( 6455 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2224 -5.2224 4.4799 4.4799 4.6074 4.6074 4.6386 4.6386 6.0476 6.0476 8.7683 8.7683 8.8499 8.8499 8.8504 8.8504 k = 0.0472-0.0272 0.0385 ( 6479 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2149 -5.2149 4.3988 4.3988 4.5826 4.5826 4.6151 4.6151 6.1361 6.1361 8.7581 8.7581 8.8846 8.8846 8.8848 8.8848 k = 0.0566-0.0327 0.0462 ( 6471 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2059 -5.2059 4.3097 4.3097 4.5541 4.5541 4.5871 4.5871 6.2322 6.2322 8.7462 8.7462 8.9260 8.9260 8.9264 8.9264 k = 0.0660-0.0381 0.0539 ( 6479 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1952 -5.1952 4.2154 4.2154 4.5217 4.5217 4.5549 4.5549 6.3331 6.3331 8.7330 8.7330 8.9738 8.9738 8.9748 8.9748 k = 0.0755-0.0436 0.0616 ( 6479 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1829 -5.1829 4.1180 4.1180 4.4857 4.4857 4.5189 4.5189 6.4360 6.4360 8.7190 8.7190 9.0277 9.0277 9.0292 9.0292 k = 0.0849-0.0490 0.0693 ( 6475 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1691 -5.1691 4.0187 4.0187 4.4464 4.4464 4.4794 4.4794 6.5388 6.5388 8.7050 8.7050 9.0872 9.0872 9.0894 9.0894 k = 0.0943-0.0545 0.0770 ( 6483 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1537 -5.1537 3.9184 3.9184 4.4042 4.4042 4.4368 4.4368 6.6392 6.6392 8.6918 8.6918 9.1520 9.1520 9.1548 9.1548 k = 0.1038-0.0599 0.0847 ( 6475 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1369 -5.1369 3.8180 3.8180 4.3593 4.3593 4.3917 4.3917 6.7350 6.7350 8.6807 8.6807 9.2215 9.2215 9.2251 9.2251 k = 0.1132-0.0654 0.0924 ( 6467 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1185 -5.1185 3.7178 3.7178 4.3122 4.3122 4.3442 4.3442 6.8235 6.8235 8.6731 8.6731 9.2952 9.2952 9.2996 9.2996 k = 0.1226-0.0708 0.1001 ( 6467 PWs) bands (ev): -71.6489 -71.6489 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.0987 -5.0987 3.6183 3.6183 4.2632 4.2632 4.2949 4.2949 6.9019 6.9019 8.6709 8.6709 9.3729 9.3729 9.3780 9.3780 k = 0.1321-0.0763 0.1078 ( 6475 PWs) bands (ev): -71.6489 -71.6489 -40.8419 -40.8419 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0774 -5.0774 3.5198 3.5198 4.2126 4.2126 4.2439 4.2439 6.9671 6.9671 8.6762 8.6762 9.4540 9.4540 9.4599 9.4599 k = 0.1415-0.0817 0.1155 ( 6479 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0548 -5.0548 3.4225 3.4225 4.1609 4.1609 4.1918 4.1918 7.0161 7.0161 8.6905 8.6905 9.5382 9.5382 9.5449 9.5449 k = 0.1509-0.0871 0.1232 ( 6475 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0309 -5.0309 3.3266 3.3266 4.1082 4.1082 4.1387 4.1387 7.0464 7.0464 8.7149 8.7149 9.6250 9.6250 9.6325 9.6325 k = 0.1604-0.0926 0.1309 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0057 -5.0057 3.2322 3.2322 4.0548 4.0548 4.0850 4.0850 7.0562 7.0562 8.7489 8.7489 9.6121 9.6121 9.7142 9.7142 k = 0.1698-0.0980 0.1387 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9793 -4.9793 3.1395 3.1395 4.0011 4.0011 4.0309 4.0309 7.0452 7.0452 8.7890 8.7890 9.5335 9.5335 9.8054 9.8054 k = 0.1792-0.1035 0.1464 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9517 -4.9517 3.0487 3.0487 3.9472 3.9472 3.9767 3.9767 7.0143 7.0143 8.8286 8.8286 9.4795 9.4795 9.8983 9.8983 k = 0.1887-0.1089 0.1541 ( 6479 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9230 -4.9230 2.9597 2.9597 3.8933 3.8933 3.9225 3.9225 6.9652 6.9652 8.8576 8.8576 9.4584 9.4584 9.9927 9.9927 k = 0.1981-0.1144 0.1618 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.8933 -4.8933 2.8727 2.8727 3.8397 3.8397 3.8686 3.8686 6.9005 6.9005 8.8669 8.8669 9.4771 9.4771 10.0883 10.0883 k = 0.2075-0.1198 0.1695 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.8626 -4.8626 2.7877 2.7877 3.7865 3.7865 3.8152 3.8152 6.8227 6.8227 8.8548 8.8548 9.5348 9.5348 10.1850 10.1850 k = 0.2170-0.1253 0.1772 ( 6470 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.8311 -4.8311 2.7048 2.7048 3.7340 3.7340 3.7623 3.7623 6.7345 6.7345 8.8270 8.8270 9.6233 9.6233 10.2825 10.2825 k = 0.2264-0.1307 0.1849 ( 6470 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.7987 -4.7987 2.6240 2.6240 3.6821 3.6821 3.7102 3.7102 6.6380 6.6380 8.7908 8.7908 9.7334 9.7334 10.3806 10.3806 k = 0.2358-0.1362 0.1926 ( 6462 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.7656 -4.7656 2.5455 2.5455 3.6312 3.6312 3.6590 3.6590 6.5352 6.5352 8.7509 8.7509 9.8582 9.8582 10.4793 10.4793 k = 0.2453-0.1416 0.2003 ( 6454 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3138 -38.3138 -38.3137 -38.3137 -4.7319 -4.7319 2.4691 2.4691 3.5813 3.5813 3.6089 3.6089 6.4280 6.4280 8.7102 8.7102 9.9935 9.9935 10.5784 10.5784 k = 0.2547-0.1471 0.2080 ( 6454 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3138 -38.3138 -38.3137 -38.3137 -4.6977 -4.6977 2.3951 2.3951 3.5325 3.5325 3.5598 3.5598 6.3178 6.3178 8.6700 8.6700 10.1363 10.1363 10.6778 10.6778 k = 0.2642-0.1525 0.2157 ( 6458 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3138 -38.3138 -38.3137 -38.3137 -4.6631 -4.6631 2.3234 2.3234 3.4849 3.4849 3.5120 3.5120 6.2058 6.2058 8.6311 8.6311 10.2849 10.2849 10.7774 10.7774 k = 0.2736-0.1580 0.2234 ( 6454 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3138 -38.3138 -38.3137 -38.3137 -4.6282 -4.6282 2.2541 2.2541 3.4386 3.4386 3.4655 3.4655 6.0930 6.0930 8.5939 8.5939 10.4378 10.4378 10.8771 10.8771 k = 0.2830-0.1634 0.2311 ( 6446 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.5930 -4.5930 2.1871 2.1871 3.3937 3.3937 3.4205 3.4205 5.9804 5.9804 8.5585 8.5585 10.5942 10.5942 10.9769 10.9769 k = 0.2925-0.1688 0.2388 ( 6458 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.5578 -4.5578 2.1226 2.1226 3.3503 3.3503 3.3769 3.3769 5.8688 5.8688 8.5248 8.5248 10.7531 10.7531 11.0766 11.0766 k = 0.3019-0.1743 0.2465 ( 6474 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.5227 -4.5227 2.0606 2.0606 3.3084 3.3084 3.3349 3.3349 5.7588 5.7588 8.4930 8.4930 10.9141 10.9141 11.1762 11.1762 k = 0.3113-0.1797 0.2542 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.4878 -4.4878 2.0010 2.0010 3.2682 3.2682 3.2945 3.2945 5.6510 5.6510 8.4630 8.4630 11.0765 11.0765 11.2756 11.2756 k = 0.3208-0.1852 0.2619 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.4531 -4.4531 1.9440 1.9440 3.2296 3.2296 3.2557 3.2557 5.5458 5.5458 8.4347 8.4347 11.2399 11.2399 11.3747 11.3747 k = 0.3302-0.1906 0.2696 ( 6462 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.4190 -4.4190 1.8895 1.8895 3.1927 3.1927 3.2187 3.2187 5.4438 5.4438 8.4081 8.4081 11.4032 11.4032 11.4740 11.4740 k = 0.3396-0.1961 0.2773 ( 6474 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3854 -4.3854 1.8377 1.8377 3.1576 3.1576 3.1835 3.1835 5.3453 5.3453 8.3832 8.3832 11.5587 11.5587 11.5805 11.5805 k = 0.3491-0.2015 0.2850 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.3527 -4.3527 1.7885 1.7885 3.1243 3.1243 3.1501 3.1501 5.2507 5.2507 8.3598 8.3598 11.6652 11.6652 11.6912 11.6912 k = 0.3585-0.2070 0.2927 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.3208 -4.3208 1.7420 1.7420 3.0928 3.0928 3.1185 3.1185 5.1603 5.1603 8.3380 8.3380 11.7620 11.7620 11.7879 11.7879 k = 0.3679-0.2124 0.3004 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.2900 -4.2900 1.6982 1.6982 3.0633 3.0633 3.0888 3.0888 5.0744 5.0744 8.3177 8.3177 11.8569 11.8569 11.8833 11.8833 k = 0.3774-0.2179 0.3081 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.2605 -4.2605 1.6571 1.6571 3.0356 3.0356 3.0611 3.0611 4.9933 4.9933 8.2989 8.2989 11.9501 11.9501 11.9771 11.9771 k = 0.3868-0.2233 0.3158 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.2324 -4.2324 1.6189 1.6189 3.0099 3.0099 3.0353 3.0353 4.9172 4.9172 8.2816 8.2816 12.0412 12.0412 12.0689 12.0689 k = 0.3962-0.2288 0.3235 ( 6494 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.2058 -4.2058 1.5835 1.5835 2.9861 2.9861 3.0115 3.0115 4.8463 4.8463 8.2658 8.2658 12.1298 12.1298 12.1582 12.1582 k = 0.4057-0.2342 0.3312 ( 6494 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.1809 -4.1809 1.5510 1.5510 2.9644 2.9644 2.9896 2.9896 4.7809 4.7809 8.2514 8.2514 12.2153 12.2153 12.2446 12.2446 k = 0.4151-0.2397 0.3389 ( 6494 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.1578 -4.1578 1.5214 1.5214 2.9447 2.9447 2.9698 2.9698 4.7212 4.7212 8.2383 8.2383 12.2971 12.2971 12.3272 12.3272 k = 0.4245-0.2451 0.3466 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.1368 -4.1368 1.4948 1.4948 2.9269 2.9269 2.9521 2.9521 4.6673 4.6673 8.2267 8.2267 12.3746 12.3746 12.4054 12.4054 k = 0.4340-0.2505 0.3543 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.1178 -4.1178 1.4712 1.4712 2.9113 2.9113 2.9364 2.9364 4.6193 4.6193 8.2165 8.2165 12.4466 12.4466 12.4783 12.4783 k = 0.4434-0.2560 0.3620 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.1012 -4.1012 1.4507 1.4507 2.8977 2.8977 2.9227 2.9227 4.5775 4.5775 8.2077 8.2077 12.5124 12.5124 12.5449 12.5449 k = 0.4528-0.2614 0.3697 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0869 -4.0869 1.4332 1.4332 2.8862 2.8862 2.9112 2.9112 4.5419 4.5419 8.2002 8.2002 12.5708 12.5708 12.6040 12.6040 k = 0.4623-0.2669 0.3774 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0750 -4.0750 1.4189 1.4189 2.8767 2.8767 2.9017 2.9017 4.5126 4.5126 8.1941 8.1941 12.6207 12.6207 12.6545 12.6545 k = 0.4717-0.2723 0.3851 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0657 -4.0657 1.4077 1.4077 2.8694 2.8694 2.8943 2.8943 4.4898 4.4898 8.1894 8.1894 12.6609 12.6609 12.6954 12.6954 k = 0.4811-0.2778 0.3928 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0590 -4.0590 1.3997 1.3997 2.8641 2.8641 2.8890 2.8890 4.4734 4.4734 8.1860 8.1860 12.6905 12.6905 12.7254 12.7254 k = 0.4906-0.2832 0.4005 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0550 -4.0550 1.3949 1.3949 2.8609 2.8609 2.8859 2.8859 4.4636 4.4636 8.1840 8.1840 12.7086 12.7086 12.7438 12.7438 k = 0.5000-0.2887 0.4082 ( 6466 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0536 -4.0536 1.3933 1.3933 2.8599 2.8599 2.8848 2.8848 4.4603 4.4603 8.1833 8.1833 12.7148 12.7148 12.7500 12.7500 k = 0.5000-0.2887 0.4082 ( 6466 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0536 -4.0536 1.3933 1.3933 2.8599 2.8599 2.8848 2.8848 4.4603 4.4603 8.1833 8.1833 12.7148 12.7148 12.7500 12.7500 k = 0.5000-0.2780 0.4158 ( 6488 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0535 -4.0535 1.3941 1.3943 2.8554 2.8556 2.8807 2.8808 4.4701 4.4701 8.1873 8.1874 12.7006 12.7007 12.7423 12.7424 k = 0.5000-0.2673 0.4234 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0530 -4.0530 1.3966 1.3969 2.8402 2.8404 2.8708 2.8710 4.4991 4.4991 8.1995 8.1996 12.6431 12.6432 12.7371 12.7376 k = 0.5000-0.2566 0.4309 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0523 -4.0523 1.4007 1.4011 2.8124 2.8126 2.8585 2.8589 4.5459 4.5459 8.2197 8.2198 12.5462 12.5463 12.7372 12.7380 k = 0.5000-0.2459 0.4385 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0512 -4.0512 1.4065 1.4071 2.7738 2.7740 2.8439 2.8446 4.6085 4.6085 8.2479 8.2480 12.4214 12.4215 12.7390 12.7403 k = 0.5000-0.2352 0.4460 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0499 -4.0499 1.4140 1.4148 2.7273 2.7275 2.8266 2.8275 4.6848 4.6848 8.2838 8.2840 12.2763 12.2764 12.7415 12.7433 k = 0.5000-0.2245 0.4536 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3139 -38.3138 -38.3136 -4.0483 -4.0483 1.4231 1.4241 2.6753 2.6754 2.8062 2.8074 4.7727 4.7728 8.3273 8.3275 12.1166 12.1167 12.7440 12.7466 k = 0.5000-0.2138 0.4612 ( 6502 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0465 -4.0465 1.4339 1.4350 2.6196 2.6197 2.7828 2.7843 4.8706 4.8707 8.3782 8.3784 11.9465 11.9466 12.7458 12.7496 k = 0.5000-0.2031 0.4687 ( 6508 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0444 -4.0444 1.4463 1.4476 2.5617 2.5618 2.7567 2.7584 4.9770 4.9770 8.4361 8.4364 11.7689 11.7690 12.7458 12.7513 k = 0.5000-0.1925 0.4763 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3140 -38.3138 -38.3136 -4.0422 -4.0422 1.4603 1.4618 2.5031 2.5031 2.7279 2.7299 5.0905 5.0905 8.5008 8.5011 11.5860 11.5861 12.7422 12.7500 k = 0.5000-0.1818 0.4838 ( 6508 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3140 -38.3138 -38.3136 -4.0398 -4.0398 1.4759 1.4776 2.4445 2.4445 2.6968 2.6990 5.2101 5.2101 8.5720 8.5723 11.3995 11.3995 12.7316 12.7426 k = 0.5000-0.1711 0.4914 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3140 -38.3138 -38.3136 -4.0373 -4.0373 1.4930 1.4950 2.3868 2.3869 2.6636 2.6661 5.3351 5.3351 8.6493 8.6496 11.2105 11.2105 12.7089 12.7239 k = 0.5000-0.1604 0.4990 ( 6520 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3140 -38.3138 -38.3135 -4.0347 -4.0347 1.5117 1.5139 2.3306 2.3307 2.6285 2.6313 5.4647 5.4647 8.7323 8.7327 11.0201 11.0201 12.6672 12.6857 k = 0.5000-0.1497 0.5065 ( 6520 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3140 -38.3138 -38.3135 -4.0320 -4.0320 1.5318 1.5342 2.2765 2.2766 2.5918 2.5949 5.5983 5.5983 8.8208 8.8213 10.8291 10.8291 12.6020 12.6219 k = 0.5000-0.1390 0.5141 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3140 -38.3138 -38.3135 -4.0293 -4.0293 1.5533 1.5561 2.2248 2.2249 2.5538 2.5572 5.7354 5.7354 8.9143 8.9148 10.6382 10.6383 12.5148 12.5340 k = 0.5000-0.1283 0.5217 ( 6526 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0266 -4.0266 1.5762 1.5793 2.1759 2.1760 2.5148 2.5185 5.8753 5.8753 9.0124 9.0129 10.4481 10.4482 12.4111 12.4287 k = 0.5000-0.1176 0.5292 ( 6522 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0239 -4.0239 1.6004 1.6039 2.1301 2.1302 2.4749 2.4790 6.0175 6.0175 9.1145 9.1152 10.2595 10.2596 12.2961 12.3121 k = 0.5000-0.1069 0.5368 ( 6526 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0213 -4.0213 1.6257 1.6297 2.0876 2.0878 2.4345 2.4391 6.1615 6.1615 9.2202 9.2210 10.0730 10.0731 12.1738 12.1884 k = 0.5000-0.0962 0.5443 ( 6532 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0189 -4.0189 1.6521 1.6566 2.0486 2.0488 2.3938 2.3990 6.3064 6.3064 9.3289 9.3297 9.8895 9.8895 12.0468 12.0604 k = 0.5000-0.0855 0.5519 ( 6526 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0166 -4.0166 1.6793 1.6845 2.0134 2.0136 2.3533 2.3590 6.4515 6.4515 9.4396 9.4407 9.7098 9.7099 11.9173 11.9301 k = 0.5000-0.0748 0.5595 ( 6526 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0145 -4.0145 1.7072 1.7132 1.9819 1.9823 2.3131 2.3196 6.5954 6.5954 9.5345 9.5348 9.5523 9.5533 11.7873 11.7995 k = 0.5000-0.0642 0.5670 ( 6528 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0126 -4.0126 1.7354 1.7423 1.9545 1.9549 2.2737 2.2811 6.7367 6.7367 9.3673 9.3673 9.6634 9.6650 11.6587 11.6706 k = 0.5000-0.0535 0.5746 ( 6532 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0110 -4.0110 1.7634 1.7716 1.9311 1.9316 2.2356 2.2441 6.8728 6.8728 9.2086 9.2087 9.7731 9.7750 11.5340 11.5458 k = 0.5000-0.0428 0.5821 ( 6540 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0096 -4.0096 1.7903 1.8001 1.9118 1.9127 2.1997 2.2096 7.0002 7.0002 9.0626 9.0627 9.8777 9.8802 11.4163 11.4283 k = 0.5000-0.0321 0.5897 ( 6556 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0085 -4.0085 1.8150 1.8269 1.8968 1.8981 2.1672 2.1787 7.1139 7.1139 8.9346 8.9347 9.9730 9.9761 11.3104 11.3228 k = 0.5000-0.0214 0.5973 ( 6552 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0077 -4.0077 1.8352 1.8499 1.8859 1.8883 2.1401 2.1533 7.2062 7.2062 8.8320 8.8320 10.0522 10.0560 11.2233 11.2361 k = 0.5000-0.0107 0.6048 ( 6576 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0072 -4.0072 1.8482 1.8662 1.8794 1.8834 2.1213 2.1362 7.2678 7.2678 8.7642 8.7643 10.1062 10.1107 11.1642 11.1776 k = 0.5000-0.0000 0.6124 ( 6588 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0070 -4.0070 1.8524 1.8724 1.8770 1.8823 2.1145 2.1301 7.2896 7.2896 8.7403 8.7404 10.1256 10.1304 11.1430 11.1566 k = 0.5000-0.0000 0.6124 ( 6588 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0070 -4.0070 1.8524 1.8724 1.8770 1.8823 2.1145 2.1301 7.2896 7.2896 8.7403 8.7404 10.1256 10.1304 11.1430 11.1566 k = 0.4934 0.0114 0.6124 ( 6574 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0074 -4.0074 1.8233 1.8379 1.8972 1.9115 2.1252 2.1402 7.2782 7.2782 8.7510 8.7511 10.1190 10.1237 11.1543 11.1678 k = 0.4868 0.0228 0.6124 ( 6554 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0083 -4.0083 1.7867 1.8003 1.9098 1.9252 2.1600 2.1730 7.2443 7.2443 8.7829 8.7829 10.1011 10.1054 11.1859 11.1992 k = 0.4803 0.0342 0.6124 ( 6548 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0098 -4.0098 1.7514 1.7643 1.9083 1.9231 2.2149 2.2251 7.1899 7.1900 8.8344 8.8346 10.0752 10.0791 11.2343 11.2473 k = 0.4737 0.0456 0.6124 ( 6541 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0117 -4.0117 1.7178 1.7303 1.8985 1.9125 2.2819 2.2899 7.1184 7.1184 8.9028 8.9030 10.0449 10.0483 11.2956 11.3082 k = 0.4671 0.0570 0.6124 ( 6529 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0140 -4.0140 1.6861 1.6982 1.8849 1.8983 2.3559 2.3623 7.0335 7.0335 8.9844 8.9848 10.0133 10.0162 11.3662 11.3787 k = 0.4605 0.0684 0.6124 ( 6527 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0165 -4.0165 1.6563 1.6682 1.8699 1.8828 2.4341 2.4392 6.9388 6.9388 9.0759 9.0764 9.9831 9.9855 11.4434 11.4558 k = 0.4539 0.0798 0.6124 ( 6529 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0192 -4.0192 1.6286 1.6402 1.8547 1.8672 2.5146 2.5189 6.8375 6.8376 9.1735 9.1742 9.9568 9.9589 11.5248 11.5373 k = 0.4474 0.0912 0.6124 ( 6525 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0220 -4.0220 1.6030 1.6144 1.8399 1.8522 2.5963 2.5999 6.7326 6.7327 9.2733 9.2743 9.9375 9.9391 11.6082 11.6210 k = 0.4408 0.1026 0.6124 ( 6527 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0248 -4.0248 1.5795 1.5907 1.8260 1.8380 2.6781 2.6811 6.6264 6.6265 9.3703 9.3716 9.9291 9.9304 11.6911 11.7044 k = 0.4342 0.1140 0.6124 ( 6520 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0275 -4.0275 1.5582 1.5692 1.8130 1.8248 2.7588 2.7614 6.5211 6.5213 9.4572 9.4588 9.9382 9.9392 11.7698 11.7840 k = 0.4276 0.1253 0.6124 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0301 -4.0301 1.5390 1.5499 1.8013 1.8129 2.8374 2.8395 6.4188 6.4190 9.5250 9.5269 9.9728 9.9735 11.8364 11.8516 k = 0.4211 0.1367 0.6124 ( 6522 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0326 -4.0326 1.5221 1.5328 1.7907 1.8022 2.9124 2.9142 6.3215 6.3217 9.5684 9.5703 10.0375 10.0379 11.8706 11.8849 k = 0.4145 0.1481 0.6124 ( 6522 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0348 -4.0348 1.5073 1.5180 1.7815 1.7929 2.9824 2.9840 6.2313 6.2315 9.5904 9.5923 10.1280 10.1281 11.8388 11.8469 k = 0.4079 0.1595 0.6124 ( 6518 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0367 -4.0367 1.4948 1.5054 1.7737 1.7850 3.0459 3.0472 6.1500 6.1502 9.5991 9.6009 10.2348 10.2349 11.7483 11.7509 k = 0.4013 0.1709 0.6124 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0384 -4.0384 1.4846 1.4951 1.7672 1.7784 3.1012 3.1022 6.0798 6.0800 9.6009 9.6026 10.3493 10.3497 11.6344 11.6346 k = 0.3947 0.1823 0.6124 ( 6512 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0397 -4.0397 1.4766 1.4871 1.7622 1.7733 3.1466 3.1473 6.0226 6.0229 9.5998 9.6014 10.4643 10.4647 11.5157 11.5169 k = 0.3882 0.1937 0.6124 ( 6514 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0407 -4.0407 1.4709 1.4813 1.7586 1.7697 3.1804 3.1809 5.9802 5.9805 9.5980 9.5995 10.5705 10.5710 11.4063 11.4079 k = 0.3816 0.2051 0.6124 ( 6520 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0413 -4.0412 1.4675 1.4779 1.7564 1.7675 3.2014 3.2016 5.9542 5.9544 9.5965 9.5980 10.6525 10.6529 11.3222 11.3241 k = 0.3750 0.2165 0.6124 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0415 -4.0414 1.4663 1.4767 1.7557 1.7668 3.2085 3.2085 5.9454 5.9456 9.5959 9.5975 10.6854 10.6854 11.2889 11.2908 k = 0.3750 0.2165 0.6124 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0415 -4.0414 1.4663 1.4767 1.7557 1.7668 3.2085 3.2085 5.9454 5.9456 9.5959 9.5975 10.6854 10.6854 11.2889 11.2908 k = 0.3683 0.2126 0.6014 ( 6515 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0451 -4.0451 1.4135 1.4219 1.7804 1.7895 3.2439 3.2439 6.0328 6.0331 9.7183 9.7202 10.5680 10.5681 11.2114 11.2131 k = 0.3616 0.2088 0.5905 ( 6507 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0500 -4.0499 1.3607 1.3677 1.8110 1.8187 3.2807 3.2807 6.1191 6.1194 9.8292 9.8318 10.4533 10.4534 11.1518 11.1532 k = 0.3549 0.2049 0.5796 ( 6519 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0560 -4.0560 1.3104 1.3163 1.8454 1.8520 3.3189 3.3190 6.2045 6.2048 9.9199 9.9232 10.3415 10.3416 11.1188 11.1196 k = 0.3482 0.2010 0.5686 ( 6519 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0635 -4.0635 1.2637 1.2689 1.8825 1.8885 3.3585 3.3585 6.2892 6.2894 9.9800 9.9842 10.2326 10.2327 11.1221 11.1222 k = 0.3415 0.1972 0.5577 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0724 -4.0724 1.2216 1.2262 1.9220 1.9274 3.3993 3.3993 6.3732 6.3734 10.0024 10.0074 10.1269 10.1272 11.1679 11.1683 k = 0.3348 0.1933 0.5468 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0828 -4.0828 1.1843 1.1885 1.9636 1.9686 3.4413 3.4413 6.4568 6.4570 9.9865 9.9924 10.0258 10.0263 11.2552 11.2558 k = 0.3281 0.1894 0.5358 ( 6525 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0948 -4.0948 1.1524 1.1562 2.0071 2.0118 3.4844 3.4844 6.5401 6.5403 9.9203 9.9219 9.9495 9.9536 11.3748 11.3750 k = 0.3214 0.1856 0.5249 ( 6513 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1084 -4.1084 1.1259 1.1294 2.0524 2.0568 3.5284 3.5284 6.6232 6.6234 9.8264 9.8270 9.8831 9.8884 11.5050 11.5067 k = 0.3147 0.1817 0.5140 ( 6501 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1237 -4.1237 1.1050 1.1083 2.0994 2.1036 3.5733 3.5733 6.7064 6.7066 9.7343 9.7347 9.8049 9.8105 11.5503 11.5514 k = 0.3080 0.1778 0.5030 ( 6515 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1407 -4.1407 1.0899 1.0930 2.1481 2.1521 3.6189 3.6190 6.7896 6.7898 9.6456 9.6460 9.7185 9.7242 11.4837 11.4886 k = 0.3013 0.1740 0.4921 ( 6527 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1594 -4.1594 1.0807 1.0836 2.1983 2.2022 3.6652 3.6653 6.8731 6.8733 9.5605 9.5609 9.6270 9.6327 11.4027 11.4087 k = 0.2946 0.1701 0.4811 ( 6513 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1798 -4.1798 1.0773 1.0801 2.2501 2.2539 3.7120 3.7120 6.9569 6.9571 9.4791 9.4796 9.5325 9.5381 11.3197 11.3263 k = 0.2879 0.1662 0.4702 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.2018 -4.2018 1.0798 1.0825 2.3035 2.3071 3.7592 3.7592 7.0411 7.0413 9.4012 9.4021 9.4368 9.4421 11.2366 11.2435 k = 0.2812 0.1624 0.4593 ( 6513 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.2254 -4.2254 1.0883 1.0908 2.3582 2.3618 3.8066 3.8066 7.1257 7.1259 9.3248 9.3275 9.3430 9.3465 11.1540 11.1612 k = 0.2746 0.1585 0.4483 ( 6505 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.2505 -4.2505 1.1026 1.1050 2.4144 2.4179 3.8540 3.8540 7.2107 7.2109 9.2374 9.2439 9.2643 9.2645 11.0722 11.0796 k = 0.2679 0.1546 0.4374 ( 6505 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.2770 -4.2770 1.1227 1.1251 2.4720 2.4754 3.9014 3.9014 7.2960 7.2963 9.1423 9.1489 9.1983 9.1987 10.9913 10.9988 k = 0.2612 0.1508 0.4265 ( 6509 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3138 -38.3137 -38.3135 -4.3048 -4.3048 1.1486 1.1508 2.5309 2.5342 3.9484 3.9485 7.3817 7.3820 9.0470 9.0535 9.1382 9.1384 10.9113 10.9190 k = 0.2545 0.1469 0.4155 ( 6505 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3138 -38.3137 -38.3135 -4.3339 -4.3339 1.1800 1.1822 2.5910 2.5943 3.9951 3.9951 7.4676 7.4679 8.9527 8.9593 9.0828 9.0830 10.8324 10.8402 k = 0.2478 0.1430 0.4046 ( 6515 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3138 -38.3137 -38.3136 -4.3641 -4.3641 1.2171 1.2192 2.6523 2.6556 4.0411 4.0412 7.5534 7.5538 8.8602 8.8668 9.0323 9.0324 10.7546 10.7625 k = 0.2411 0.1392 0.3937 ( 6493 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3140 -38.3138 -38.3137 -38.3136 -4.3953 -4.3953 1.2595 1.2616 2.7148 2.7180 4.0864 4.0864 7.6388 7.6393 8.7698 8.7765 8.9866 8.9867 10.6779 10.6859 k = 0.2344 0.1353 0.3827 ( 6491 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3140 -38.3138 -38.3137 -38.3136 -4.4273 -4.4273 1.3072 1.3092 2.7784 2.7816 4.1306 4.1307 7.7231 7.7237 8.6823 8.6892 8.9458 8.9459 10.6024 10.6105 k = 0.2277 0.1315 0.3718 ( 6503 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3140 -38.3138 -38.3137 -38.3136 -4.4601 -4.4601 1.3601 1.3620 2.8431 2.8462 4.1738 4.1738 7.8051 7.8060 8.5988 8.6059 8.9099 8.9100 10.5280 10.5363 k = 0.2210 0.1276 0.3609 ( 6503 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3140 -38.3138 -38.3137 -38.3136 -4.4934 -4.4934 1.4180 1.4199 2.9087 2.9117 4.2156 4.2156 7.8828 7.8839 8.5214 8.5289 8.8790 8.8790 10.4549 10.4633 k = 0.2143 0.1237 0.3499 ( 6499 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3140 -38.3138 -38.3137 -38.3136 -4.5272 -4.5272 1.4807 1.4826 2.9751 2.9782 4.2559 4.2559 7.9515 7.9530 8.4545 8.4624 8.8530 8.8530 10.3830 10.3915 k = 0.2076 0.1199 0.3390 ( 6493 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3139 -38.3138 -38.3137 -38.3136 -4.5613 -4.5613 1.5482 1.5500 3.0424 3.0454 4.2945 4.2946 8.0022 8.0040 8.4073 8.4155 8.8318 8.8319 10.3124 10.3211 k = 0.2009 0.1160 0.3281 ( 6493 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3139 -38.3138 -38.3137 -38.3136 -4.5956 -4.5956 1.6202 1.6219 3.1104 3.1134 4.3314 4.3314 8.0208 8.0221 8.3941 8.4019 8.8155 8.8155 10.2431 10.2520 k = 0.1942 0.1121 0.3171 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6022 -38.3139 -38.3138 -38.3137 -38.3136 -4.6299 -4.6299 1.6966 1.6983 3.1790 3.1820 4.3663 4.3664 8.0007 8.0008 8.4213 8.4280 8.8037 8.8038 10.1752 10.1843 k = 0.1875 0.1083 0.3062 ( 6479 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6022 -38.3139 -38.3137 -38.3136 -38.3136 -4.6642 -4.6642 1.7772 1.7789 3.2482 3.2511 4.3993 4.3993 7.9517 7.9527 8.4768 8.4825 8.7962 8.7963 10.1087 10.1181 k = 0.1808 0.1044 0.2953 ( 6491 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6022 -38.3139 -38.3137 -38.3136 -38.3136 -4.6982 -4.6982 1.8619 1.8636 3.3177 3.3206 4.4301 4.4301 7.8886 7.8904 8.5462 8.5513 8.7928 8.7929 10.0438 10.0534 k = 0.1741 0.1005 0.2843 ( 6485 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6022 -38.3138 -38.3137 -38.3136 -38.3136 -4.7320 -4.7320 1.9506 1.9522 3.3876 3.3905 4.4587 4.4588 7.8192 7.8214 8.6213 8.6261 8.7930 8.7930 9.9805 9.9904 k = 0.1674 0.0967 0.2734 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3138 -38.3137 -38.3136 -38.3136 -4.7653 -4.7653 2.0430 2.0446 3.4576 3.4605 4.4852 4.4852 7.7468 7.7494 8.6979 8.7026 8.7962 8.7963 9.9189 9.9291 k = 0.1607 0.0928 0.2624 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3138 -38.3137 -38.3136 -38.3136 -4.7981 -4.7981 2.1391 2.1406 3.5277 3.5305 4.5094 4.5094 7.6732 7.6759 8.7732 8.7779 8.8021 8.8022 9.8592 9.8698 k = 0.1540 0.0889 0.2515 ( 6491 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3138 -38.3137 -38.3136 -38.3136 -4.8302 -4.8302 2.2385 2.2401 3.5977 3.6004 4.5314 4.5315 7.5989 7.6017 8.8095 8.8097 8.8454 8.8505 9.8016 9.8125 k = 0.1473 0.0851 0.2406 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3138 -38.3137 -38.3136 -38.3136 -4.8616 -4.8616 2.3413 2.3428 3.6674 3.6701 4.5513 4.5513 7.5243 7.5272 8.8184 8.8185 8.9125 8.9179 9.7462 9.7576 k = 0.1406 0.0812 0.2296 ( 6485 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3138 -38.3137 -38.3136 -38.3136 -4.8921 -4.8921 2.4471 2.4486 3.7366 3.7393 4.5691 4.5691 7.4496 7.4525 8.8276 8.8277 8.9727 8.9785 9.6934 9.7052 k = 0.1339 0.0773 0.2187 ( 6485 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9218 -4.9218 2.5559 2.5574 3.8053 3.8079 4.5848 4.5849 7.3747 7.3775 8.8365 8.8366 9.0240 9.0303 9.6434 9.6555 k = 0.1272 0.0735 0.2078 ( 6485 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9504 -4.9504 2.6674 2.6688 3.8731 3.8757 4.5987 4.5987 7.2996 7.3023 8.8444 8.8445 9.0645 9.0711 9.5963 9.6085 k = 0.1205 0.0696 0.1968 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9780 -4.9780 2.7815 2.7829 3.9398 3.9424 4.6107 4.6108 7.2240 7.2266 8.8508 8.8509 9.0926 9.0994 9.5517 9.5639 k = 0.1138 0.0657 0.1859 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0045 -5.0045 2.8979 2.8993 4.0053 4.0078 4.6211 4.6212 7.1476 7.1502 8.8553 8.8554 9.1076 9.1142 9.5090 9.5206 k = 0.1071 0.0619 0.1750 ( 6483 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3136 -38.3136 -38.3136 -5.0298 -5.0298 3.0164 3.0177 4.0693 4.0718 4.6300 4.6300 7.0704 7.0728 8.8577 8.8578 9.1098 9.1161 9.4663 9.4770 k = 0.1004 0.0580 0.1640 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3136 -38.3136 -38.3136 -5.0538 -5.0538 3.1368 3.1381 4.1316 4.1340 4.6374 4.6375 6.9920 6.9942 8.8580 8.8581 9.1010 9.1065 9.4218 9.4312 k = 0.0938 0.0541 0.1531 ( 6475 PWs) bands (ev): -71.6489 -71.6489 -40.8419 -40.8419 -38.6023 -38.6023 -38.3137 -38.3136 -38.3136 -38.3136 -5.0764 -5.0764 3.2587 3.2600 4.1918 4.1941 4.6437 4.6437 6.9121 6.9141 8.8563 8.8564 9.0835 9.0881 9.3738 9.3817 k = 0.0871 0.0503 0.1422 ( 6479 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8419 -38.6023 -38.6023 -38.3137 -38.3136 -38.3136 -38.3136 -5.0978 -5.0978 3.3820 3.3832 4.2497 4.2519 4.6488 4.6489 6.8305 6.8324 8.8528 8.8529 9.0598 9.0635 9.3213 9.3277 k = 0.0804 0.0464 0.1312 ( 6479 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3137 -38.3136 -38.3136 -38.3136 -5.1177 -5.1177 3.5061 3.5073 4.3050 4.3071 4.6530 4.6531 6.7471 6.7487 8.8479 8.8480 9.0322 9.0350 9.2648 9.2698 k = 0.0737 0.0425 0.1203 ( 6477 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1362 -5.1362 3.6306 3.6318 4.3574 4.3594 4.6563 4.6564 6.6616 6.6631 8.8419 8.8420 9.0025 9.0046 9.2054 9.2093 k = 0.0670 0.0387 0.1094 ( 6481 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1532 -5.1532 3.7551 3.7562 4.4066 4.4085 4.6590 4.6591 6.5742 6.5755 8.8352 8.8353 8.9720 8.9735 9.1450 9.1478 k = 0.0603 0.0348 0.0984 ( 6481 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1686 -5.1686 3.8788 3.8798 4.4522 4.4540 4.6612 4.6613 6.4851 6.4861 8.8281 8.8282 8.9419 8.9429 9.0854 9.0874 k = 0.0536 0.0309 0.0875 ( 6485 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1826 -5.1826 4.0008 4.0019 4.4939 4.4956 4.6630 4.6631 6.3946 6.3954 8.8209 8.8210 8.9130 8.9136 9.0283 9.0296 k = 0.0469 0.0271 0.0765 ( 6473 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.1949 -5.1949 4.1202 4.1212 4.5315 4.5330 4.6645 4.6647 6.3035 6.3041 8.8140 8.8140 8.8859 8.8862 8.9753 8.9761 k = 0.0402 0.0232 0.0656 ( 6473 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2057 -5.2057 4.2353 4.2362 4.5645 4.5659 4.6660 4.6662 6.2131 6.2136 8.8075 8.8075 8.8613 8.8614 8.9274 8.9278 k = 0.0335 0.0193 0.0547 ( 6471 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2148 -5.2148 4.3439 4.3447 4.5927 4.5939 4.6678 4.6679 6.1253 6.1256 8.8017 8.8017 8.8396 8.8397 8.8857 8.8859 k = 0.0268 0.0155 0.0437 ( 6461 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2223 -5.2223 4.4430 4.4437 4.6158 4.6168 4.6701 4.6702 6.0426 6.0428 8.7967 8.7967 8.8213 8.8213 8.8508 8.8508 k = 0.0201 0.0116 0.0328 ( 6449 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2281 -5.2281 4.5277 4.5283 4.6343 4.6350 4.6732 4.6733 5.9691 5.9692 8.7926 8.7926 8.8066 8.8067 8.8232 8.8233 k = 0.0134 0.0077 0.0219 ( 6433 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2323 -5.2323 4.5901 4.5904 4.6512 4.6517 4.6770 4.6771 5.9097 5.9098 8.7896 8.7896 8.7960 8.7961 8.8034 8.8034 k = 0.0067 0.0039 0.0109 ( 6423 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2348 -5.2348 4.6205 4.6206 4.6712 4.6713 4.6803 4.6803 5.8705 5.8705 8.7876 8.7876 8.7896 8.7897 8.7915 8.7916 k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2356 -5.2356 4.6274 4.6274 4.6815 4.6815 4.6815 4.6815 5.8568 5.8568 8.7861 8.7861 8.7879 8.7879 8.7879 8.7879 k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2356 -5.2356 4.6274 4.6274 4.6815 4.6815 4.6815 4.6815 5.8568 5.8568 8.7861 8.7861 8.7879 8.7879 8.7879 8.7879 k = 0.0109 0.0063 0.0044 ( 6423 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2348 -5.2348 4.6205 4.6205 4.6712 4.6712 4.6806 4.6806 5.8704 5.8704 8.7882 8.7882 8.7897 8.7897 8.7909 8.7909 k = 0.0217 0.0126 0.0089 ( 6429 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2323 -5.2323 4.5884 4.5884 4.6534 4.6534 4.6779 4.6779 5.9090 5.9090 8.7934 8.7934 8.7948 8.7948 8.8005 8.8005 k = 0.0326 0.0188 0.0133 ( 6444 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2282 -5.2282 4.5226 4.5226 4.6425 4.6425 4.6734 4.6734 5.9671 5.9671 8.8018 8.8018 8.8032 8.8032 8.8168 8.8168 k = 0.0435 0.0251 0.0177 ( 6462 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2224 -5.2224 4.4334 4.4334 4.6340 4.6340 4.6671 4.6671 6.0387 6.0387 8.8132 8.8132 8.8147 8.8147 8.8396 8.8396 k = 0.0543 0.0314 0.0222 ( 6462 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2150 -5.2150 4.3290 4.3290 4.6251 4.6251 4.6592 4.6592 6.1185 6.1185 8.8272 8.8272 8.8289 8.8289 8.8687 8.8687 k = 0.0652 0.0377 0.0266 ( 6468 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6022 -38.6022 -38.3136 -38.3136 -38.3136 -38.3136 -5.2060 -5.2060 4.2142 4.2142 4.6152 4.6152 4.6497 4.6497 6.2025 6.2025 8.8435 8.8435 8.8454 8.8455 8.9042 8.9042 k = 0.0761 0.0439 0.0311 ( 6474 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1954 -5.1954 4.0920 4.0920 4.6040 4.6040 4.6387 4.6387 6.2877 6.2877 8.8617 8.8617 8.8638 8.8639 8.9457 8.9457 k = 0.0870 0.0502 0.0355 ( 6480 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1832 -5.1832 3.9647 3.9647 4.5915 4.5915 4.6263 4.6263 6.3723 6.3723 8.8810 8.8810 8.8834 8.8835 8.9931 8.9931 k = 0.0978 0.0565 0.0399 ( 6477 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1694 -5.1694 3.8338 3.8338 4.5778 4.5778 4.6126 4.6126 6.4549 6.4549 8.9007 8.9007 8.9035 8.9035 9.0459 9.0459 k = 0.1087 0.0628 0.0444 ( 6477 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1542 -5.1542 3.7003 3.7003 4.5631 4.5631 4.5978 4.5978 6.5344 6.5344 8.9201 8.9201 8.9232 8.9233 9.1037 9.1037 k = 0.1196 0.0690 0.0488 ( 6477 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1374 -5.1374 3.5653 3.5653 4.5474 4.5474 4.5819 4.5819 6.6103 6.6103 8.9381 8.9381 8.9416 8.9417 9.1659 9.1659 k = 0.1304 0.0753 0.0532 ( 6480 PWs) bands (ev): -71.6490 -71.6490 -40.8419 -40.8419 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.1191 -5.1191 3.4292 3.4292 4.5308 4.5308 4.5652 4.5652 6.6822 6.6822 8.9539 8.9539 8.9578 8.9579 9.2318 9.2318 k = 0.1413 0.0816 0.0577 ( 6492 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.0995 -5.0995 3.2928 3.2928 4.5134 4.5134 4.5477 4.5477 6.7498 6.7498 8.9664 8.9664 8.9708 8.9709 9.3006 9.3006 k = 0.1522 0.0879 0.0621 ( 6492 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3136 -38.3136 -38.3136 -38.3136 -5.0784 -5.0784 3.1565 3.1565 4.4955 4.4955 4.5296 4.5296 6.8133 6.8133 8.9747 8.9747 8.9795 8.9797 9.3715 9.3715 k = 0.1630 0.0941 0.0666 ( 6489 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0561 -5.0561 3.0205 3.0205 4.4770 4.4770 4.5109 4.5109 6.8726 6.8726 8.9779 8.9779 8.9832 8.9834 9.4434 9.4434 k = 0.1739 0.1004 0.0710 ( 6498 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0324 -5.0324 2.8854 2.8854 4.4582 4.4582 4.4919 4.4919 6.9279 6.9279 8.9755 8.9755 8.9813 8.9814 9.5154 9.5154 k = 0.1848 0.1067 0.0754 ( 6492 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -5.0075 -5.0075 2.7513 2.7513 4.4391 4.4391 4.4727 4.4727 6.9793 6.9793 8.9670 8.9670 8.9732 8.9733 9.5864 9.5864 k = 0.1957 0.1130 0.0799 ( 6498 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9815 -4.9815 2.6187 2.6187 4.4199 4.4199 4.4532 4.4533 7.0271 7.0271 8.9524 8.9524 8.9591 8.9592 9.6554 9.6554 k = 0.2065 0.1192 0.0843 ( 6498 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3136 -38.3136 -4.9544 -4.9544 2.4876 2.4876 4.4006 4.4006 4.4338 4.4338 7.0716 7.0716 8.9320 8.9320 8.9391 8.9392 9.7213 9.7213 k = 0.2174 0.1255 0.0887 ( 6498 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.9262 -4.9262 2.3583 2.3583 4.3813 4.3813 4.4144 4.4144 7.1129 7.1129 8.9062 8.9062 8.9136 8.9138 9.7834 9.7834 k = 0.2283 0.1318 0.0932 ( 6501 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.8972 -4.8972 2.2312 2.2312 4.3623 4.3623 4.3951 4.3951 7.1512 7.1512 8.8758 8.8758 8.8835 8.8836 9.8408 9.8408 k = 0.2391 0.1381 0.0976 ( 6498 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.8673 -4.8673 2.1063 2.1063 4.3434 4.3434 4.3761 4.3761 7.1869 7.1869 8.8414 8.8414 8.8494 8.8495 9.8931 9.8931 k = 0.2500 0.1443 0.1021 ( 6492 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.8367 -4.8367 1.9840 1.9840 4.3249 4.3249 4.3574 4.3574 7.2201 7.2201 8.8039 8.8039 8.8122 8.8123 9.9397 9.9397 k = 0.2609 0.1506 0.1065 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.8055 -4.8055 1.8644 1.8644 4.3067 4.3067 4.3391 4.3391 7.2510 7.2510 8.7641 8.7641 8.7726 8.7727 9.9806 9.9806 k = 0.2717 0.1569 0.1109 ( 6489 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.7738 -4.7738 1.7477 1.7477 4.2890 4.2890 4.3213 4.3213 7.2797 7.2797 8.7227 8.7227 8.7314 8.7315 10.0158 10.0158 k = 0.2826 0.1632 0.1154 ( 6489 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.7417 -4.7417 1.6341 1.6341 4.2718 4.2718 4.3039 4.3039 7.3064 7.3064 8.6804 8.6804 8.6892 8.6893 10.0455 10.0455 k = 0.2935 0.1694 0.1198 ( 6483 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.7094 -4.7094 1.5239 1.5239 4.2552 4.2552 4.2872 4.2872 7.3312 7.3312 8.6378 8.6378 8.6467 8.6468 10.0701 10.0701 k = 0.3043 0.1757 0.1242 ( 6471 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3137 -38.3137 -38.3137 -38.3137 -4.6770 -4.6770 1.4173 1.4173 4.2392 4.2392 4.2711 4.2711 7.3543 7.3543 8.5954 8.5954 8.6044 8.6044 10.0900 10.0900 k = 0.3152 0.1820 0.1287 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3138 -38.3138 -38.3137 -38.3137 -4.6447 -4.6447 1.3145 1.3145 4.2239 4.2239 4.2556 4.2556 7.3756 7.3756 8.5535 8.5535 8.5626 8.5627 10.1058 10.1058 k = 0.3261 0.1883 0.1331 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6023 -38.6023 -38.3138 -38.3138 -38.3137 -38.3137 -4.6126 -4.6126 1.2156 1.2156 4.2093 4.2093 4.2409 4.2409 7.3954 7.3954 8.5127 8.5127 8.5219 8.5219 10.1179 10.1179 k = 0.3370 0.1945 0.1376 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.5810 -4.5810 1.1211 1.1211 4.1954 4.1954 4.2269 4.2269 7.4137 7.4137 8.4732 8.4732 8.4824 8.4824 10.1269 10.1269 k = 0.3478 0.2008 0.1420 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.5500 -4.5500 1.0310 1.0310 4.1823 4.1823 4.2137 4.2137 7.4305 7.4305 8.4353 8.4353 8.4445 8.4446 10.1334 10.1334 k = 0.3587 0.2071 0.1464 ( 6492 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.5198 -4.5198 0.9456 0.9456 4.1700 4.1700 4.2013 4.2013 7.4459 7.4459 8.3992 8.3992 8.4085 8.4085 10.1378 10.1378 k = 0.3696 0.2134 0.1509 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.4906 -4.4906 0.8652 0.8652 4.1585 4.1585 4.1898 4.1898 7.4600 7.4600 8.3651 8.3651 8.3745 8.3745 10.1405 10.1405 k = 0.3804 0.2196 0.1553 ( 6480 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.4627 -4.4627 0.7901 0.7901 4.1479 4.1479 4.1791 4.1791 7.4728 7.4728 8.3333 8.3333 8.3427 8.3427 10.1418 10.1418 k = 0.3913 0.2259 0.1597 ( 6481 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.4362 -4.4362 0.7203 0.7203 4.1381 4.1381 4.1693 4.1693 7.4843 7.4843 8.3039 8.3039 8.3133 8.3133 10.1422 10.1422 k = 0.4022 0.2322 0.1642 ( 6481 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.4114 -4.4114 0.6563 0.6563 4.1293 4.1293 4.1603 4.1603 7.4947 7.4947 8.2769 8.2769 8.2863 8.2863 10.1419 10.1419 k = 0.4130 0.2385 0.1686 ( 6481 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3885 -4.3885 0.5983 0.5983 4.1213 4.1213 4.1523 4.1523 7.5038 7.5038 8.2525 8.2525 8.2619 8.2620 10.1410 10.1410 k = 0.4239 0.2447 0.1731 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3676 -4.3676 0.5464 0.5464 4.1142 4.1142 4.1452 4.1452 7.5118 7.5118 8.2308 8.2308 8.2402 8.2403 10.1399 10.1399 k = 0.4348 0.2510 0.1775 ( 6493 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3491 -4.3491 0.5010 0.5010 4.1081 4.1081 4.1390 4.1390 7.5187 7.5187 8.2118 8.2118 8.2213 8.2213 10.1387 10.1387 k = 0.4457 0.2573 0.1819 ( 6499 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3331 -4.3331 0.4621 0.4621 4.1029 4.1029 4.1338 4.1338 7.5245 7.5245 8.1957 8.1957 8.2051 8.2052 10.1374 10.1374 k = 0.4565 0.2636 0.1864 ( 6493 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3197 -4.3197 0.4301 0.4301 4.0986 4.0986 4.1295 4.1295 7.5292 7.5292 8.1824 8.1824 8.1919 8.1919 10.1363 10.1363 k = 0.4674 0.2698 0.1908 ( 6496 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3092 -4.3092 0.4050 0.4050 4.0953 4.0953 4.1262 4.1262 7.5329 7.5329 8.1720 8.1720 8.1815 8.1815 10.1353 10.1353 k = 0.4783 0.2761 0.1952 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.3016 -4.3016 0.3870 0.3870 4.0929 4.0929 4.1238 4.1238 7.5355 7.5355 8.1646 8.1646 8.1741 8.1741 10.1345 10.1345 k = 0.4891 0.2824 0.1997 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2969 -4.2969 0.3761 0.3761 4.0915 4.0915 4.1223 4.1223 7.5370 7.5370 8.1601 8.1601 8.1696 8.1696 10.1341 10.1341 k = 0.5000 0.2887 0.2041 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2954 -4.2954 0.3725 0.3725 4.0910 4.0910 4.1219 4.1219 7.5375 7.5375 8.1586 8.1586 8.1682 8.1682 10.1339 10.1339 k = 0.5000 0.2887 0.2041 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2954 -4.2954 0.3725 0.3725 4.0910 4.0910 4.1219 4.1219 7.5375 7.5375 8.1586 8.1586 8.1682 8.1682 10.1339 10.1339 k = 0.5039 0.2774 0.2105 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2949 -4.2949 0.3737 0.3737 4.0865 4.0867 4.1177 4.1177 7.5429 7.5432 8.1552 8.1564 8.1694 8.1696 10.1428 10.1437 k = 0.5078 0.2661 0.2169 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2935 -4.2935 0.3772 0.3774 4.0713 4.0717 4.1070 4.1071 7.5587 7.5594 8.1396 8.1419 8.1809 8.1811 10.1698 10.1716 k = 0.5117 0.2548 0.2233 ( 6484 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2912 -4.2912 0.3832 0.3834 4.0428 4.0434 4.0933 4.0934 7.5829 7.5841 8.1152 8.1185 8.2018 8.2019 10.2135 10.2163 k = 0.5156 0.2436 0.2296 ( 6484 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2879 -4.2879 0.3916 0.3918 4.0010 4.0019 4.0774 4.0775 7.6114 7.6132 8.0878 8.0922 8.2311 8.2312 10.2721 10.2756 k = 0.5195 0.2323 0.2360 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2838 -4.2838 0.4024 0.4027 3.9478 3.9488 4.0589 4.0590 7.6368 7.6395 8.0656 8.0712 8.2684 8.2685 10.3430 10.3473 k = 0.5234 0.2210 0.2424 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2788 -4.2788 0.4155 0.4159 3.8847 3.8858 4.0374 4.0375 7.6485 7.6518 8.0607 8.0673 8.3134 8.3136 10.4239 10.4289 k = 0.5273 0.2097 0.2488 ( 6484 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2729 -4.2729 0.4311 0.4315 3.8132 3.8145 4.0131 4.0132 7.6368 7.6400 8.0836 8.0905 8.3659 8.3660 10.5123 10.5181 k = 0.5312 0.1985 0.2552 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3136 -4.2662 -4.2662 0.4490 0.4495 3.7347 3.7360 3.9862 3.9863 7.6007 7.6035 8.1357 8.1423 8.4253 8.4254 10.6060 10.6124 k = 0.5352 0.1872 0.2615 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2587 -4.2587 0.4693 0.4698 3.6503 3.6518 3.9570 3.9570 7.5467 7.5488 8.2101 8.2164 8.4913 8.4914 10.7026 10.7097 k = 0.5391 0.1759 0.2679 ( 6485 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2505 -4.2505 0.4919 0.4925 3.5612 3.5627 3.9256 3.9256 7.4814 7.4830 8.3001 8.3059 8.5634 8.5636 10.8000 10.8077 k = 0.5430 0.1646 0.2743 ( 6493 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2416 -4.2416 0.5169 0.5176 3.4683 3.4699 3.8925 3.8925 7.4094 7.4106 8.4007 8.4063 8.6414 8.6415 10.8957 10.9042 k = 0.5469 0.1534 0.2807 ( 6495 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2321 -4.2321 0.5443 0.5450 3.3726 3.3743 3.8579 3.8579 7.3334 7.3343 8.5091 8.5145 8.7246 8.7247 10.9874 10.9966 k = 0.5508 0.1421 0.2870 ( 6503 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3139 -38.3137 -38.3136 -4.2220 -4.2220 0.5739 0.5747 3.2749 3.2766 3.8221 3.8222 7.2553 7.2560 8.6230 8.6283 8.8126 8.8128 11.0721 11.0820 k = 0.5547 0.1308 0.2934 ( 6500 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3139 -38.3137 -38.3136 -4.2114 -4.2114 0.6058 0.6067 3.1758 3.1777 3.7855 3.7855 7.1761 7.1766 8.7411 8.7464 8.9051 8.9053 11.1466 11.1571 k = 0.5586 0.1195 0.2998 ( 6491 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3139 -38.3137 -38.3136 -4.2004 -4.2004 0.6400 0.6410 3.0760 3.0780 3.7483 3.7483 7.0965 7.0969 8.8620 8.8673 9.0015 9.0017 11.2067 11.2178 k = 0.5625 0.1083 0.3062 ( 6483 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3136 -4.1890 -4.1890 0.6765 0.6776 2.9762 2.9783 3.7107 3.7108 7.0172 7.0176 8.9846 8.9899 9.1013 9.1016 11.2481 11.2595 k = 0.5664 0.0970 0.3126 ( 6489 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1773 -4.1773 0.7151 0.7163 2.8768 2.8790 3.6731 3.6731 6.9386 6.9389 9.1077 9.1131 9.2041 9.2044 11.2666 11.2778 k = 0.5703 0.0857 0.3189 ( 6483 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1654 -4.1654 0.7560 0.7573 2.7784 2.7806 3.6355 3.6355 6.8609 6.8611 9.2301 9.2357 9.3093 9.3097 11.2601 11.2707 k = 0.5742 0.0744 0.3253 ( 6496 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1535 -4.1535 0.7990 0.8004 2.6813 2.6837 3.5983 3.5983 6.7843 6.7845 9.3504 9.3561 9.4165 9.4170 11.2304 11.2400 k = 0.5781 0.0631 0.3317 ( 6495 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1415 -4.1415 0.8440 0.8457 2.5859 2.5885 3.5615 3.5616 6.7091 6.7093 9.4667 9.4725 9.5250 9.5255 11.1835 11.1918 k = 0.5820 0.0519 0.3381 ( 6503 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1297 -4.1297 0.8911 0.8930 2.4928 2.4955 3.5255 3.5255 6.6354 6.6356 9.5767 9.5826 9.6342 9.6347 11.1272 11.1344 k = 0.5859 0.0406 0.3445 ( 6504 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1181 -4.1181 0.9402 0.9422 2.4022 2.4051 3.4902 3.4903 6.5633 6.5635 9.6773 9.6831 9.7433 9.7437 11.0698 11.0760 k = 0.5898 0.0293 0.3508 ( 6501 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1068 -4.1068 0.9912 0.9934 2.3145 2.3176 3.4560 3.4560 6.4929 6.4930 9.7641 9.7698 9.8517 9.8521 11.0192 11.0244 k = 0.5938 0.0180 0.3572 ( 6509 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0961 -4.0960 1.0439 1.0464 2.2301 2.2334 3.4228 3.4228 6.4242 6.4244 9.8318 9.8373 9.9589 9.9591 10.9828 10.9871 k = 0.5977 0.0068 0.3636 ( 6509 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0859 -4.0858 1.0982 1.1011 2.1493 2.1530 3.3908 3.3908 6.3573 6.3576 9.8753 9.8802 10.0640 10.0642 10.9671 10.9703 k = 0.6016-0.0045 0.3700 ( 6514 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0764 -4.0764 1.1538 1.1572 2.0726 2.0768 3.3602 3.3602 6.2924 6.2926 9.8912 9.8956 10.1664 10.1666 10.9753 10.9775 k = 0.6055-0.0158 0.3764 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0677 -4.0677 1.2105 1.2144 2.0006 2.0052 3.3309 3.3309 6.2294 6.2296 9.8804 9.8841 10.2654 10.2655 11.0065 11.0075 k = 0.6094-0.0271 0.3827 ( 6518 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0600 -4.0600 1.2677 1.2723 1.9338 1.9391 3.3032 3.3032 6.1684 6.1686 9.8471 9.8502 10.3602 10.3602 11.0552 11.0553 k = 0.6133-0.0383 0.3891 ( 6514 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0534 -4.0534 1.3244 1.3300 1.8732 1.8795 3.2770 3.2770 6.1094 6.1097 9.7972 9.7997 10.4500 10.4501 11.1136 11.1144 k = 0.6172-0.0496 0.3955 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0481 -4.0481 1.3790 1.3859 1.8207 1.8283 3.2524 3.2525 6.0525 6.0528 9.7361 9.7382 10.5345 10.5345 11.1756 11.1770 k = 0.6211-0.0609 0.4019 ( 6515 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0440 -4.0440 1.4282 1.4369 1.7794 1.7888 3.2296 3.2296 5.9978 5.9981 9.6680 9.6698 10.6130 10.6131 11.2355 11.2372 k = 0.6250-0.0722 0.4082 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0415 -4.0414 1.4663 1.4767 1.7557 1.7668 3.2085 3.2085 5.9454 5.9456 9.5959 9.5975 10.6854 10.6854 11.2889 11.2908 k = 0.6250-0.0722 0.4082 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0415 -4.0414 1.4663 1.4767 1.7557 1.7668 3.2085 3.2085 5.9454 5.9456 9.5959 9.5975 10.6854 10.6854 11.2889 11.2908 k = 0.6184-0.0684 0.4190 ( 6520 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0413 -4.0412 1.4675 1.4779 1.7564 1.7675 3.2014 3.2016 5.9542 5.9544 9.5965 9.5980 10.6525 10.6529 11.3222 11.3241 k = 0.6118-0.0646 0.4297 ( 6514 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0407 -4.0407 1.4709 1.4813 1.7586 1.7697 3.1804 3.1809 5.9802 5.9805 9.5980 9.5995 10.5705 10.5710 11.4063 11.4079 k = 0.6053-0.0608 0.4405 ( 6512 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0397 -4.0397 1.4766 1.4871 1.7622 1.7733 3.1466 3.1473 6.0226 6.0229 9.5998 9.6014 10.4643 10.4647 11.5157 11.5169 k = 0.5987-0.0570 0.4512 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0384 -4.0384 1.4846 1.4951 1.7672 1.7784 3.1012 3.1022 6.0798 6.0800 9.6009 9.6026 10.3493 10.3497 11.6344 11.6346 k = 0.5921-0.0532 0.4620 ( 6518 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0367 -4.0367 1.4948 1.5054 1.7737 1.7850 3.0459 3.0472 6.1500 6.1502 9.5991 9.6009 10.2348 10.2349 11.7483 11.7509 k = 0.5855-0.0494 0.4727 ( 6522 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0348 -4.0348 1.5073 1.5180 1.7815 1.7929 2.9824 2.9840 6.2313 6.2315 9.5904 9.5923 10.1280 10.1281 11.8388 11.8469 k = 0.5789-0.0456 0.4835 ( 6522 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0326 -4.0326 1.5221 1.5328 1.7907 1.8022 2.9124 2.9142 6.3215 6.3217 9.5684 9.5703 10.0375 10.0379 11.8706 11.8849 k = 0.5724-0.0418 0.4942 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0301 -4.0301 1.5390 1.5499 1.8013 1.8129 2.8374 2.8395 6.4188 6.4190 9.5250 9.5269 9.9728 9.9735 11.8364 11.8516 k = 0.5658-0.0380 0.5049 ( 6520 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0275 -4.0275 1.5582 1.5692 1.8130 1.8248 2.7588 2.7614 6.5211 6.5213 9.4572 9.4588 9.9382 9.9392 11.7698 11.7840 k = 0.5592-0.0342 0.5157 ( 6527 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0248 -4.0248 1.5795 1.5907 1.8260 1.8380 2.6781 2.6811 6.6264 6.6265 9.3703 9.3716 9.9291 9.9304 11.6911 11.7044 k = 0.5526-0.0304 0.5264 ( 6525 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0220 -4.0220 1.6030 1.6144 1.8399 1.8522 2.5963 2.5999 6.7326 6.7327 9.2733 9.2743 9.9375 9.9391 11.6082 11.6210 k = 0.5461-0.0266 0.5372 ( 6529 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0192 -4.0192 1.6286 1.6402 1.8547 1.8672 2.5146 2.5189 6.8375 6.8376 9.1735 9.1742 9.9568 9.9589 11.5248 11.5373 k = 0.5395-0.0228 0.5479 ( 6527 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0165 -4.0165 1.6563 1.6682 1.8699 1.8828 2.4341 2.4392 6.9388 6.9388 9.0759 9.0764 9.9831 9.9855 11.4434 11.4558 k = 0.5329-0.0190 0.5587 ( 6529 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0140 -4.0140 1.6861 1.6982 1.8849 1.8983 2.3559 2.3623 7.0335 7.0335 8.9844 8.9848 10.0133 10.0162 11.3662 11.3787 k = 0.5263-0.0152 0.5694 ( 6541 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0117 -4.0117 1.7178 1.7303 1.8985 1.9125 2.2819 2.2899 7.1184 7.1184 8.9028 8.9030 10.0449 10.0483 11.2956 11.3082 k = 0.5197-0.0114 0.5801 ( 6548 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0098 -4.0098 1.7514 1.7643 1.9083 1.9231 2.2149 2.2251 7.1899 7.1900 8.8344 8.8346 10.0752 10.0791 11.2343 11.2473 k = 0.5132-0.0076 0.5909 ( 6554 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0083 -4.0083 1.7867 1.8003 1.9098 1.9252 2.1600 2.1730 7.2443 7.2443 8.7829 8.7829 10.1011 10.1054 11.1859 11.1992 k = 0.5066-0.0038 0.6016 ( 6574 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0074 -4.0074 1.8233 1.8379 1.8972 1.9115 2.1252 2.1402 7.2782 7.2782 8.7510 8.7511 10.1190 10.1237 11.1543 11.1678 k = 0.5000-0.0000 0.6124 ( 6588 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0070 -4.0070 1.8524 1.8724 1.8770 1.8823 2.1145 2.1301 7.2896 7.2896 8.7403 8.7404 10.1256 10.1304 11.1430 11.1566 k = 0.5000-0.0000 0.6124 ( 6588 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0070 -4.0070 1.8524 1.8724 1.8770 1.8823 2.1145 2.1301 7.2896 7.2896 8.7403 8.7404 10.1256 10.1304 11.1430 11.1566 k = 0.5000 0.0078 0.6013 ( 6568 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0076 -4.0076 1.8028 1.8150 1.9176 1.9323 2.1266 2.1422 7.2894 7.2895 8.7366 8.7367 10.1322 10.1370 11.1444 11.1581 k = 0.5000 0.0156 0.5903 ( 6552 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0094 -4.0093 1.7386 1.7482 1.9590 1.9744 2.1624 2.1772 7.2888 7.2890 8.7255 8.7256 10.1515 10.1564 11.1487 11.1624 k = 0.5000 0.0234 0.5793 ( 6548 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0122 -4.0122 1.6719 1.6797 1.9929 2.0067 2.2174 2.2301 7.2880 7.2883 8.7077 8.7079 10.1831 10.1881 11.1555 11.1694 k = 0.5000 0.0312 0.5682 ( 6550 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0162 -4.0162 1.6045 1.6109 2.0234 2.0352 2.2842 2.2946 7.2871 7.2873 8.6841 8.6843 10.2258 10.2309 11.1647 11.1788 k = 0.5000 0.0390 0.5572 ( 6540 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0213 -4.0213 1.5372 1.5427 2.0544 2.0644 2.3574 2.3660 7.2860 7.2863 8.6558 8.6560 10.2783 10.2838 11.1759 11.1903 k = 0.5000 0.0468 0.5462 ( 6542 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3134 -4.0274 -4.0273 1.4707 1.4754 2.0879 2.0965 2.4342 2.4414 7.2851 7.2855 8.6238 8.6240 10.3395 10.3452 11.1885 11.2031 k = 0.5000 0.0546 0.5351 ( 6528 PWs) bands (ev): -71.6489 -71.6489 -40.8421 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0344 -4.0344 1.4052 1.4094 2.1249 2.1324 2.5132 2.5193 7.2844 7.2848 8.5891 8.5893 10.4078 10.4139 11.2014 11.2165 k = 0.5000 0.0624 0.5241 ( 6522 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3138 -38.3135 -4.0423 -4.0423 1.3411 1.3448 2.1660 2.1726 2.5934 2.5987 7.2843 7.2847 8.5525 8.5528 10.4818 10.4884 11.2134 11.2290 k = 0.5000 0.0702 0.5131 ( 6526 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0511 -4.0511 1.2785 1.2819 2.2114 2.2173 2.6744 2.6790 7.2848 7.2853 8.5147 8.5151 10.5597 10.5669 11.2223 11.2384 k = 0.5000 0.0780 0.5020 ( 6526 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3140 -38.3137 -38.3135 -4.0606 -4.0606 1.2176 1.2206 2.2611 2.2664 2.7557 2.7597 7.2864 7.2869 8.4764 8.4768 10.6389 10.6469 11.2245 11.2412 k = 0.5000 0.0858 0.4910 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0708 -4.0708 1.1584 1.1611 2.3150 2.3198 2.8370 2.8405 7.2892 7.2897 8.4379 8.4385 10.7148 10.7241 11.2153 11.2323 k = 0.5000 0.0936 0.4800 ( 6518 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6027 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0815 -4.0815 1.1010 1.1034 2.3732 2.3776 2.9179 2.9211 7.2935 7.2940 8.3996 8.4004 10.7776 10.7885 11.1915 11.2085 k = 0.5000 0.1014 0.4689 ( 6510 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0928 -4.0928 1.0455 1.0477 2.4353 2.4394 2.9982 3.0010 7.2997 7.3001 8.3618 8.3628 10.8039 10.8158 11.1664 11.1821 k = 0.5000 0.1092 0.4579 ( 6512 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1044 -4.1044 0.9920 0.9940 2.5014 2.5051 3.0776 3.0801 7.3079 7.3083 8.3248 8.3261 10.7610 10.7713 11.1738 11.1858 k = 0.5000 0.1170 0.4469 ( 6512 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1163 -4.1163 0.9405 0.9423 2.5711 2.5746 3.1557 3.1580 7.3185 7.3188 8.2887 8.2902 10.6513 10.6595 11.2156 11.2243 k = 0.5000 0.1248 0.4358 ( 6508 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1284 -4.1284 0.8911 0.8927 2.6443 2.6475 3.2324 3.2345 7.3318 7.3320 8.2536 8.2553 10.5049 10.5119 11.2643 11.2719 k = 0.5000 0.1326 0.4248 ( 6512 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1407 -4.1406 0.8437 0.8452 2.7207 2.7237 3.3073 3.3092 7.3479 7.3481 8.2196 8.2216 10.3415 10.3479 11.3011 11.3091 k = 0.5000 0.1404 0.4138 ( 6512 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1529 -4.1529 0.7985 0.7999 2.8000 2.8028 3.3801 3.3818 7.3671 7.3673 8.1867 8.1891 10.1706 10.1766 11.3183 11.3272 k = 0.5000 0.1482 0.4027 ( 6510 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1651 -4.1651 0.7554 0.7567 2.8819 2.8846 3.4506 3.4521 7.3894 7.3898 8.1550 8.1577 9.9968 10.0026 11.3150 11.3248 k = 0.5000 0.1560 0.3917 ( 6504 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1771 -4.1771 0.7145 0.7157 2.9662 2.9687 3.5185 3.5198 7.4151 7.4156 8.1244 8.1276 9.8232 9.8286 11.2932 11.3035 k = 0.5000 0.1638 0.3807 ( 6498 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1889 -4.1889 0.6759 0.6769 3.0523 3.0547 3.5834 3.5846 7.4441 7.4449 8.0950 8.0986 9.6514 9.6567 11.2551 11.2656 k = 0.5000 0.1716 0.3696 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3139 -38.3137 -38.3136 -4.2004 -4.2004 0.6394 0.6404 3.1399 3.1421 3.6453 3.6464 7.4763 7.4775 8.0668 8.0709 9.4831 9.4881 11.2026 11.2129 k = 0.5000 0.1794 0.3586 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3139 -38.3137 -38.3136 -4.2115 -4.2115 0.6053 0.6062 3.2285 3.2306 3.7038 3.7047 7.5114 7.5131 8.0397 8.0445 9.3194 9.3243 11.1376 11.1476 k = 0.5000 0.1872 0.3476 ( 6488 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3138 -38.3137 -38.3136 -4.2221 -4.2221 0.5734 0.5742 3.3175 3.3195 3.7587 3.7596 7.5489 7.5512 8.0140 8.0196 9.1617 9.1664 11.0622 11.0717 k = 0.5000 0.1951 0.3365 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2322 -4.2322 0.5438 0.5446 3.4063 3.4082 3.8100 3.8107 7.5878 7.5909 7.9898 7.9964 9.0112 9.0157 10.9784 10.9873 k = 0.5000 0.2029 0.3255 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2417 -4.2417 0.5166 0.5172 3.4943 3.4961 3.8574 3.8580 7.6263 7.6304 7.9682 7.9760 8.8693 8.8737 10.8884 10.8967 k = 0.5000 0.2107 0.3145 ( 6488 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2506 -4.2506 0.4916 0.4922 3.5806 3.5822 3.9008 3.9013 7.6613 7.6667 7.9510 7.9602 8.7375 8.7418 10.7945 10.8021 k = 0.5000 0.2185 0.3034 ( 6484 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2588 -4.2588 0.4691 0.4696 3.6642 3.6657 3.9402 3.9407 7.6880 7.6945 7.9424 7.9528 8.6176 8.6217 10.6987 10.7057 k = 0.5000 0.2263 0.2924 ( 6490 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2663 -4.2663 0.4488 0.4493 3.7442 3.7456 3.9755 3.9759 7.7001 7.7068 7.9477 7.9583 8.5111 8.5150 10.6033 10.6097 k = 0.5000 0.2341 0.2814 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2730 -4.2729 0.4309 0.4313 3.8193 3.8206 4.0067 4.0071 7.6947 7.7004 7.9692 7.9788 8.4195 8.4231 10.5106 10.5163 k = 0.5000 0.2419 0.2703 ( 6492 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2788 -4.2788 0.4154 0.4158 3.8883 3.8895 4.0339 4.0342 7.6745 7.6787 8.0024 8.0103 8.3435 8.3467 10.4228 10.4278 k = 0.5000 0.2497 0.2593 ( 6492 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2838 -4.2838 0.4023 0.4026 3.9497 3.9507 4.0572 4.0574 7.6455 7.6484 8.0407 8.0471 8.2828 8.2856 10.3423 10.3467 k = 0.5000 0.2575 0.2483 ( 6488 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2880 -4.2880 0.3916 0.3918 4.0019 4.0028 4.0767 4.0770 7.6134 7.6153 8.0788 8.0837 8.2365 8.2388 10.2717 10.2752 k = 0.5000 0.2653 0.2372 ( 6488 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2912 -4.2912 0.3832 0.3834 4.0431 4.0438 4.0931 4.0933 7.5832 7.5844 8.1127 8.1163 8.2030 8.2048 10.2133 10.2161 k = 0.5000 0.2731 0.2262 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2935 -4.2935 0.3772 0.3773 4.0714 4.0718 4.1070 4.1071 7.5587 7.5594 8.1391 8.1416 8.1808 8.1819 10.1697 10.1715 k = 0.5000 0.2809 0.2152 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2949 -4.2949 0.3737 0.3737 4.0865 4.0867 4.1177 4.1177 7.5429 7.5432 8.1551 8.1564 8.1693 8.1698 10.1427 10.1437 k = 0.5000 0.2887 0.2041 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2954 -4.2954 0.3725 0.3725 4.0910 4.0910 4.1219 4.1219 7.5375 7.5375 8.1586 8.1586 8.1682 8.1682 10.1339 10.1339 k = 0.5000 0.2887 0.2041 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2954 -4.2954 0.3725 0.3725 4.0910 4.0910 4.1219 4.1219 7.5375 7.5375 8.1586 8.1586 8.1682 8.1682 10.1339 10.1339 k = 0.4961 0.2864 0.2169 ( 6478 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2949 -4.2949 0.3737 0.3737 4.0865 4.0867 4.1177 4.1177 7.5429 7.5432 8.1552 8.1564 8.1694 8.1696 10.1428 10.1437 k = 0.4922 0.2842 0.2296 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3138 -38.3138 -38.3137 -38.3137 -4.2935 -4.2935 0.3772 0.3774 4.0713 4.0717 4.1070 4.1071 7.5587 7.5594 8.1396 8.1419 8.1809 8.1811 10.1698 10.1716 k = 0.4883 0.2819 0.2424 ( 6484 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2912 -4.2912 0.3832 0.3834 4.0428 4.0434 4.0933 4.0934 7.5829 7.5841 8.1152 8.1185 8.2018 8.2019 10.2135 10.2163 k = 0.4844 0.2797 0.2552 ( 6484 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2879 -4.2879 0.3916 0.3918 4.0010 4.0019 4.0774 4.0775 7.6114 7.6132 8.0878 8.0922 8.2311 8.2312 10.2721 10.2756 k = 0.4805 0.2774 0.2679 ( 6486 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2838 -4.2838 0.4024 0.4027 3.9478 3.9488 4.0589 4.0590 7.6368 7.6395 8.0656 8.0712 8.2684 8.2685 10.3430 10.3473 k = 0.4766 0.2751 0.2807 ( 6482 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2788 -4.2788 0.4155 0.4159 3.8847 3.8858 4.0374 4.0375 7.6485 7.6518 8.0607 8.0673 8.3134 8.3136 10.4239 10.4289 k = 0.4727 0.2729 0.2934 ( 6484 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3137 -4.2729 -4.2729 0.4311 0.4315 3.8132 3.8145 4.0131 4.0132 7.6368 7.6400 8.0836 8.0905 8.3659 8.3660 10.5123 10.5181 k = 0.4688 0.2706 0.3062 ( 6477 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3139 -38.3138 -38.3137 -38.3136 -4.2662 -4.2662 0.4490 0.4495 3.7347 3.7360 3.9862 3.9863 7.6007 7.6035 8.1357 8.1423 8.4253 8.4254 10.6060 10.6124 k = 0.4648 0.2684 0.3189 ( 6487 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2587 -4.2587 0.4693 0.4698 3.6503 3.6518 3.9570 3.9570 7.5467 7.5488 8.2101 8.2164 8.4913 8.4914 10.7026 10.7097 k = 0.4609 0.2661 0.3317 ( 6485 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2505 -4.2505 0.4919 0.4925 3.5612 3.5627 3.9256 3.9256 7.4814 7.4830 8.3001 8.3059 8.5634 8.5636 10.8000 10.8077 k = 0.4570 0.2639 0.3445 ( 6493 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2416 -4.2416 0.5169 0.5176 3.4683 3.4699 3.8925 3.8925 7.4094 7.4106 8.4007 8.4063 8.6414 8.6415 10.8957 10.9042 k = 0.4531 0.2616 0.3572 ( 6495 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3138 -38.3137 -38.3136 -4.2321 -4.2321 0.5443 0.5450 3.3726 3.3743 3.8579 3.8579 7.3334 7.3343 8.5091 8.5145 8.7246 8.7247 10.9874 10.9966 k = 0.4492 0.2594 0.3700 ( 6503 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3139 -38.3137 -38.3136 -4.2220 -4.2220 0.5739 0.5747 3.2749 3.2766 3.8221 3.8222 7.2553 7.2560 8.6230 8.6283 8.8126 8.8128 11.0721 11.0820 k = 0.4453 0.2571 0.3827 ( 6500 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3139 -38.3137 -38.3136 -4.2114 -4.2114 0.6058 0.6067 3.1758 3.1777 3.7855 3.7855 7.1761 7.1766 8.7411 8.7464 8.9051 8.9053 11.1466 11.1571 k = 0.4414 0.2548 0.3955 ( 6491 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3140 -38.3139 -38.3137 -38.3136 -4.2004 -4.2004 0.6400 0.6410 3.0760 3.0780 3.7483 3.7483 7.0965 7.0969 8.8620 8.8673 9.0015 9.0017 11.2067 11.2178 k = 0.4375 0.2526 0.4082 ( 6483 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3136 -4.1890 -4.1890 0.6765 0.6776 2.9762 2.9783 3.7107 3.7108 7.0172 7.0176 8.9846 8.9899 9.1013 9.1016 11.2481 11.2595 k = 0.4336 0.2503 0.4210 ( 6489 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1773 -4.1773 0.7151 0.7163 2.8768 2.8790 3.6731 3.6731 6.9386 6.9389 9.1077 9.1131 9.2041 9.2044 11.2666 11.2778 k = 0.4297 0.2481 0.4338 ( 6483 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1654 -4.1654 0.7560 0.7573 2.7784 2.7806 3.6355 3.6355 6.8609 6.8611 9.2301 9.2357 9.3093 9.3097 11.2601 11.2707 k = 0.4258 0.2458 0.4465 ( 6496 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1535 -4.1535 0.7990 0.8004 2.6813 2.6837 3.5983 3.5983 6.7843 6.7845 9.3504 9.3561 9.4165 9.4170 11.2304 11.2400 k = 0.4219 0.2436 0.4593 ( 6495 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1415 -4.1415 0.8440 0.8457 2.5859 2.5885 3.5615 3.5616 6.7091 6.7093 9.4667 9.4725 9.5250 9.5255 11.1835 11.1918 k = 0.4180 0.2413 0.4720 ( 6503 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1297 -4.1297 0.8911 0.8930 2.4928 2.4955 3.5255 3.5255 6.6354 6.6356 9.5767 9.5826 9.6342 9.6347 11.1272 11.1344 k = 0.4141 0.2391 0.4848 ( 6504 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1181 -4.1181 0.9402 0.9422 2.4022 2.4051 3.4902 3.4903 6.5633 6.5635 9.6773 9.6831 9.7433 9.7437 11.0698 11.0760 k = 0.4102 0.2368 0.4976 ( 6501 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.1068 -4.1068 0.9912 0.9934 2.3145 2.3176 3.4560 3.4560 6.4929 6.4930 9.7641 9.7698 9.8517 9.8521 11.0192 11.0244 k = 0.4062 0.2345 0.5103 ( 6509 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0961 -4.0960 1.0439 1.0464 2.2301 2.2334 3.4228 3.4228 6.4242 6.4244 9.8318 9.8373 9.9589 9.9591 10.9828 10.9871 k = 0.4023 0.2323 0.5231 ( 6509 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0859 -4.0858 1.0982 1.1011 2.1493 2.1530 3.3908 3.3908 6.3573 6.3576 9.8753 9.8802 10.0640 10.0642 10.9671 10.9703 k = 0.3984 0.2300 0.5358 ( 6514 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0764 -4.0764 1.1538 1.1572 2.0726 2.0768 3.3602 3.3602 6.2924 6.2926 9.8912 9.8956 10.1664 10.1666 10.9753 10.9775 k = 0.3945 0.2278 0.5486 ( 6516 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0677 -4.0677 1.2105 1.2144 2.0006 2.0052 3.3309 3.3309 6.2294 6.2296 9.8804 9.8841 10.2654 10.2655 11.0065 11.0075 k = 0.3906 0.2255 0.5613 ( 6518 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0600 -4.0600 1.2677 1.2723 1.9338 1.9391 3.3032 3.3032 6.1684 6.1686 9.8471 9.8502 10.3602 10.3602 11.0552 11.0553 k = 0.3867 0.2233 0.5741 ( 6514 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0534 -4.0534 1.3244 1.3300 1.8732 1.8795 3.2770 3.2770 6.1094 6.1097 9.7972 9.7997 10.4500 10.4501 11.1136 11.1144 k = 0.3828 0.2210 0.5869 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0481 -4.0481 1.3790 1.3859 1.8207 1.8283 3.2524 3.2525 6.0525 6.0528 9.7361 9.7382 10.5345 10.5345 11.1756 11.1770 k = 0.3789 0.2188 0.5996 ( 6515 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0440 -4.0440 1.4282 1.4369 1.7794 1.7888 3.2296 3.2296 5.9978 5.9981 9.6680 9.6698 10.6130 10.6131 11.2355 11.2372 k = 0.3750 0.2165 0.6124 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0415 -4.0414 1.4663 1.4767 1.7557 1.7668 3.2085 3.2085 5.9454 5.9456 9.5959 9.5975 10.6854 10.6854 11.2889 11.2908 k = 0.6250-0.0722 0.4082 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0415 -4.0414 1.4663 1.4767 1.7557 1.7668 3.2085 3.2085 5.9454 5.9456 9.5959 9.5975 10.6854 10.6854 11.2889 11.2908 k = 0.6184-0.0836 0.4082 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0389 -4.0389 1.5132 1.5261 1.7419 1.7554 3.1753 3.1753 5.8582 5.8585 9.4709 9.4721 10.8031 10.8032 11.3763 11.3783 k = 0.6118-0.0950 0.4082 ( 6515 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0372 -4.0372 1.5463 1.5605 1.7487 1.7634 3.1436 3.1436 5.7699 5.7701 9.3452 9.3462 10.9231 10.9231 11.4709 11.4730 k = 0.6053-0.1064 0.4082 ( 6515 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3137 -38.3135 -4.0363 -4.0363 1.5588 1.5710 1.7847 1.7975 3.1134 3.1135 5.6801 5.6804 9.2215 9.2223 11.0452 11.0452 11.5701 11.5720 k = 0.5987-0.1177 0.4082 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6022 -38.3141 -38.3139 -38.3138 -38.3135 -4.0361 -4.0361 1.5545 1.5636 1.8438 1.8534 3.0849 3.0849 5.5890 5.5893 9.1017 9.1024 11.1691 11.1691 11.6718 11.6736 k = 0.5921-0.1291 0.4082 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3141 -38.3139 -38.3138 -38.3135 -4.0364 -4.0364 1.5416 1.5483 1.9153 1.9226 3.0581 3.0581 5.4967 5.4969 8.9872 8.9878 11.2946 11.2946 11.7746 11.7763 k = 0.5855-0.1405 0.4082 ( 6519 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0372 -4.0372 1.5254 1.5304 1.9938 1.9993 3.0329 3.0330 5.4031 5.4034 8.8788 8.8793 11.4215 11.4215 11.8774 11.8788 k = 0.5789-0.1519 0.4082 ( 6509 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0384 -4.0384 1.5082 1.5121 2.0765 2.0809 3.0096 3.0096 5.3087 5.3089 8.7772 8.7777 11.5493 11.5493 11.9790 11.9801 k = 0.5724-0.1633 0.4082 ( 6505 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0399 -4.0399 1.4912 1.4943 2.1618 2.1654 2.9879 2.9880 5.2137 5.2139 8.6830 8.6834 11.6777 11.6777 12.0785 12.0793 k = 0.5658-0.1747 0.4082 ( 6505 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0416 -4.0416 1.4750 1.4775 2.2487 2.2517 2.9681 2.9681 5.1187 5.1189 8.5965 8.5969 11.8061 11.8061 12.1749 12.1755 k = 0.5592-0.1861 0.4082 ( 6517 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6026 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0433 -4.0433 1.4600 1.4620 2.3361 2.3386 2.9501 2.9501 5.0244 5.0245 8.5180 8.5184 11.9337 11.9337 12.2673 12.2675 k = 0.5526-0.1975 0.4082 ( 6505 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0451 -4.0451 1.4463 1.4479 2.4228 2.4249 2.9340 2.9340 4.9316 4.9318 8.4477 8.4480 12.0597 12.0597 12.3546 12.3546 k = 0.5461-0.2089 0.4082 ( 6511 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0469 -4.0469 1.4340 1.4353 2.5076 2.5093 2.9197 2.9198 4.8416 4.8417 8.3856 8.3858 12.1828 12.1828 12.4355 12.4357 k = 0.5395-0.2203 0.4082 ( 6497 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6023 -38.3140 -38.3139 -38.3138 -38.3136 -4.0485 -4.0485 1.4233 1.4243 2.5887 2.5902 2.9074 2.9074 4.7559 4.7559 8.3318 8.3320 12.3012 12.3013 12.5092 12.5096 k = 0.5329-0.2317 0.4082 ( 6485 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0500 -4.0500 1.4141 1.4150 2.6644 2.6656 2.8970 2.8970 4.6762 4.6763 8.2863 8.2865 12.4127 12.4127 12.5746 12.5751 k = 0.5263-0.2431 0.4082 ( 6481 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0512 -4.0512 1.4066 1.4072 2.7321 2.7331 2.8887 2.8887 4.6051 4.6051 8.2492 8.2493 12.5138 12.5139 12.6307 12.6312 k = 0.5197-0.2545 0.4082 ( 6481 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0523 -4.0523 1.4008 1.4012 2.7890 2.7897 2.8826 2.8827 4.5450 4.5450 8.2203 8.2204 12.6001 12.6002 12.6768 12.6772 k = 0.5132-0.2659 0.4082 ( 6481 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6025 -38.6024 -38.3139 -38.3139 -38.3138 -38.3137 -4.0530 -4.0530 1.3966 1.3969 2.8313 2.8319 2.8796 2.8796 4.4991 4.4991 8.1997 8.1998 12.6653 12.6655 12.7130 12.7132 k = 0.5066-0.2773 0.4082 ( 6483 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0535 -4.0535 1.3941 1.3943 2.8545 2.8547 2.8815 2.8816 4.4702 4.4702 8.1874 8.1874 12.7032 12.7034 12.7394 12.7394 k = 0.5000-0.2887 0.4082 ( 6466 PWs) bands (ev): -71.6489 -71.6489 -40.8420 -40.8420 -38.6024 -38.6024 -38.3139 -38.3139 -38.3137 -38.3137 -4.0536 -4.0536 1.3933 1.3933 2.8599 2.8599 2.8848 2.8848 4.4603 4.4603 8.1833 8.1833 12.7148 12.7148 12.7500 12.7500 Writing output data file LiMgP.save init_run : 0.68s CPU 0.39s WALL ( 1 calls) electrons : 210.30s CPU 116.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.06s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 210.30s CPU 116.39s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.15s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.35s WALL ( 350 calls) cegterg : 186.89s CPU 102.23s WALL ( 351 calls) Called by sum_band: Called by *egterg: h_psi : 145.58s CPU 78.27s WALL ( 5571 calls) s_psi : 3.05s CPU 1.65s WALL ( 5571 calls) g_psi : 0.34s CPU 0.17s WALL ( 4870 calls) cdiaghg : 39.92s CPU 23.12s WALL ( 5220 calls) cegterg:over : 5.81s CPU 3.19s WALL ( 4870 calls) cegterg:upda : 5.73s CPU 3.17s WALL ( 4870 calls) cegterg:last : 2.84s CPU 1.53s WALL ( 1052 calls) cdiaghg:chol : 2.20s CPU 1.38s WALL ( 5220 calls) cdiaghg:inve : 0.76s CPU 0.38s WALL ( 5220 calls) cdiaghg:para : 2.36s CPU 1.44s WALL ( 10440 calls) Called by h_psi: h_psi:vloc : 137.98s CPU 74.17s WALL ( 5571 calls) h_psi:vnl : 7.35s CPU 3.97s WALL ( 5571 calls) add_vuspsi : 3.97s CPU 2.06s WALL ( 5571 calls) General routines calbec : 3.34s CPU 1.88s WALL ( 5571 calls) fft : 0.03s CPU 0.02s WALL ( 15 calls) fftw : 130.77s CPU 70.49s WALL ( 351144 calls) davcio : 0.57s CPU 0.79s WALL ( 700 calls) Parallel routines fft_scatter : 53.05s CPU 28.72s WALL ( 351159 calls) PWSCF : 3m43.57s CPU 2m22.72s WALL This run was terminated on: 4:15:32 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=