Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 1:17 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: ./TiGePt.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 52 38 11 1495 949 141 Max 53 39 12 1498 958 145 Sum 1891 1393 397 53881 34327 5161 bravais-lattice index = 14 lattice parameter (alat) = 7.9304 a.u. unit-cell volume = 352.6767 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.930439 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 1.00) Pt 10.00 195.08400 Pt( 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= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028249 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028249 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028249 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028249 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028249 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028249 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028249 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028249 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028249 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028249 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028249 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028249 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028249 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028249 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028249 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028249 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028249 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028249 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028249 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028249 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028249 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028249 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028249 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028249 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028249 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028249 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028249 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028249 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028249 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028249 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028249 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028249 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028249 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028249 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028249 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028249 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028249 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028249 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028249 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028249 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028249 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028249 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028249 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028249 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028249 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028249 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028249 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028249 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028249 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028249 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028249 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028249 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028249 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028249 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028249 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028249 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028249 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028249 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028249 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028249 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028249 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028249 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028249 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028249 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028249 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028249 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028249 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028249 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028249 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028249 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028249 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028249 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028249 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028249 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028249 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028249 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028249 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028249 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028249 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028249 k( 82) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 83) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028249 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028249 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028249 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028249 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028249 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028249 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028249 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028249 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028249 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028249 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028249 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028249 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028249 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028249 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028249 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028249 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028249 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028249 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028249 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028249 k( 104) = ( 0.3684211 0.2127080 0.6016291), wk = 0.0028249 k( 105) = ( 0.3618421 0.2089096 0.5908857), wk = 0.0028249 k( 106) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0028249 k( 107) = ( 0.3486842 0.2013129 0.5693989), wk = 0.0028249 k( 108) = ( 0.3421053 0.1975146 0.5586556), wk = 0.0028249 k( 109) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0028249 k( 110) = ( 0.3289474 0.1899179 0.5371688), wk = 0.0028249 k( 111) = ( 0.3223684 0.1861195 0.5264254), wk = 0.0028249 k( 112) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0028249 k( 113) = ( 0.3092105 0.1785228 0.5049387), wk = 0.0028249 k( 114) = ( 0.3026316 0.1747244 0.4941953), wk = 0.0028249 k( 115) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0028249 k( 116) = ( 0.2894737 0.1671277 0.4727086), wk = 0.0028249 k( 117) = ( 0.2828947 0.1633294 0.4619652), wk = 0.0028249 k( 118) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0028249 k( 119) = ( 0.2697368 0.1557326 0.4404784), wk = 0.0028249 k( 120) = ( 0.2631579 0.1519343 0.4297350), wk = 0.0028249 k( 121) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0028249 k( 122) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0028249 k( 123) = ( 0.2434210 0.1405392 0.3975049), wk = 0.0028249 k( 124) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0028249 k( 125) = ( 0.2302632 0.1329425 0.3760182), wk = 0.0028249 k( 126) = ( 0.2236842 0.1291441 0.3652748), wk = 0.0028249 k( 127) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0028249 k( 128) = ( 0.2105263 0.1215474 0.3437880), wk = 0.0028249 k( 129) = ( 0.2039474 0.1177491 0.3330447), wk = 0.0028249 k( 130) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0028249 k( 131) = ( 0.1907895 0.1101524 0.3115579), wk = 0.0028249 k( 132) = ( 0.1842105 0.1063540 0.3008145), wk = 0.0028249 k( 133) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0028249 k( 134) = ( 0.1710526 0.0987573 0.2793278), wk = 0.0028249 k( 135) = ( 0.1644737 0.0949589 0.2685844), wk = 0.0028249 k( 136) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0028249 k( 137) = ( 0.1513158 0.0873622 0.2470977), wk = 0.0028249 k( 138) = ( 0.1447368 0.0835639 0.2363543), wk = 0.0028249 k( 139) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0028249 k( 140) = ( 0.1315790 0.0759671 0.2148675), wk = 0.0028249 k( 141) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0028249 k( 142) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0028249 k( 143) = ( 0.1118421 0.0645721 0.1826374), wk = 0.0028249 k( 144) = ( 0.1052632 0.0607737 0.1718940), wk = 0.0028249 k( 145) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0028249 k( 146) = ( 0.0921053 0.0531770 0.1504073), wk = 0.0028249 k( 147) = ( 0.0855263 0.0493786 0.1396639), wk = 0.0028249 k( 148) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0028249 k( 149) = ( 0.0723684 0.0417819 0.1181771), wk = 0.0028249 k( 150) = ( 0.0657895 0.0379836 0.1074338), wk = 0.0028249 k( 151) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0028249 k( 152) = ( 0.0526316 0.0303869 0.0859470), wk = 0.0028249 k( 153) = ( 0.0460526 0.0265885 0.0752036), wk = 0.0028249 k( 154) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0028249 k( 155) = ( 0.0328947 0.0189918 0.0537169), wk = 0.0028249 k( 156) = ( 0.0263158 0.0151934 0.0429735), wk = 0.0028249 k( 157) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0028249 k( 158) = ( 0.0131579 0.0075967 0.0214868), wk = 0.0028249 k( 159) = ( 0.0065790 0.0037984 0.0107434), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028249 k( 163) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028249 k( 164) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028249 k( 165) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028249 k( 166) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028249 k( 167) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028249 k( 168) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028249 k( 169) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028249 k( 170) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028249 k( 171) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028249 k( 172) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028249 k( 173) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028249 k( 174) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028249 k( 175) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028249 k( 176) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028249 k( 177) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028249 k( 178) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028249 k( 179) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028249 k( 180) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028249 k( 181) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028249 k( 182) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028249 k( 183) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028249 k( 184) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028249 k( 185) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028249 k( 186) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028249 k( 187) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028249 k( 188) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028249 k( 189) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028249 k( 190) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028249 k( 191) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028249 k( 192) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028249 k( 193) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028249 k( 194) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028249 k( 195) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028249 k( 196) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028249 k( 197) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028249 k( 198) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028249 k( 199) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028249 k( 200) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028249 k( 201) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028249 k( 202) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028249 k( 203) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028249 k( 204) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028249 k( 205) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028249 k( 206) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028249 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 208) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 209) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028249 k( 210) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028249 k( 211) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028249 k( 212) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028249 k( 213) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028249 k( 214) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028249 k( 215) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028249 k( 216) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028249 k( 217) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028249 k( 218) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028249 k( 219) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028249 k( 220) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028249 k( 221) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028249 k( 222) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028249 k( 223) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028249 k( 224) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028249 k( 225) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028249 k( 226) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028249 k( 227) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028249 k( 228) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028249 k( 229) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028249 k( 230) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028249 k( 231) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028249 k( 232) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028249 k( 233) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028249 k( 234) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028249 k( 235) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028249 k( 236) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028249 k( 237) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028249 k( 238) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028249 k( 239) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028249 k( 240) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028249 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028249 k( 242) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028249 k( 243) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028249 k( 244) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028249 k( 245) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028249 k( 246) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028249 k( 247) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028249 k( 248) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028249 k( 249) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028249 k( 250) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028249 k( 251) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028249 k( 252) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028249 k( 253) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028249 k( 254) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028249 k( 255) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028249 k( 256) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028249 k( 257) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028249 k( 258) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028249 k( 259) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028249 k( 260) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028249 k( 261) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 262) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0028249 k( 263) = ( 0.5000000 0.0075967 0.6016291), wk = 0.0028249 k( 264) = ( 0.5000000 0.0151934 0.5908857), wk = 0.0028249 k( 265) = ( 0.5000000 0.0227901 0.5801423), wk = 0.0028249 k( 266) = ( 0.5000000 0.0303869 0.5693989), wk = 0.0028249 k( 267) = ( 0.5000000 0.0379836 0.5586556), wk = 0.0028249 k( 268) = ( 0.5000000 0.0455803 0.5479122), wk = 0.0028249 k( 269) = ( 0.5000000 0.0531770 0.5371688), wk = 0.0028249 k( 270) = ( 0.5000000 0.0607737 0.5264254), wk = 0.0028249 k( 271) = ( 0.5000000 0.0683704 0.5156820), wk = 0.0028249 k( 272) = ( 0.5000000 0.0759671 0.5049387), wk = 0.0028249 k( 273) = ( 0.5000000 0.0835639 0.4941953), wk = 0.0028249 k( 274) = ( 0.5000000 0.0911606 0.4834519), wk = 0.0028249 k( 275) = ( 0.5000000 0.0987573 0.4727085), wk = 0.0028249 k( 276) = ( 0.5000000 0.1063540 0.4619652), wk = 0.0028249 k( 277) = ( 0.5000000 0.1139507 0.4512218), wk = 0.0028249 k( 278) = ( 0.5000000 0.1215474 0.4404784), wk = 0.0028249 k( 279) = ( 0.5000000 0.1291441 0.4297350), wk = 0.0028249 k( 280) = ( 0.5000000 0.1367409 0.4189917), wk = 0.0028249 k( 281) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0028249 k( 282) = ( 0.5000000 0.1519343 0.3975049), wk = 0.0028249 k( 283) = ( 0.5000000 0.1595310 0.3867615), wk = 0.0028249 k( 284) = ( 0.5000000 0.1671277 0.3760182), wk = 0.0028249 k( 285) = ( 0.5000000 0.1747244 0.3652748), wk = 0.0028249 k( 286) = ( 0.5000000 0.1823211 0.3545314), wk = 0.0028249 k( 287) = ( 0.5000000 0.1899178 0.3437880), wk = 0.0028249 k( 288) = ( 0.5000000 0.1975146 0.3330447), wk = 0.0028249 k( 289) = ( 0.5000000 0.2051113 0.3223013), wk = 0.0028249 k( 290) = ( 0.5000000 0.2127080 0.3115579), wk = 0.0028249 k( 291) = ( 0.5000000 0.2203047 0.3008145), wk = 0.0028249 k( 292) = ( 0.5000000 0.2279014 0.2900712), wk = 0.0028249 k( 293) = ( 0.5000000 0.2354981 0.2793278), wk = 0.0028249 k( 294) = ( 0.5000000 0.2430949 0.2685844), wk = 0.0028249 k( 295) = ( 0.5000000 0.2506916 0.2578410), wk = 0.0028249 k( 296) = ( 0.5000000 0.2582883 0.2470977), wk = 0.0028249 k( 297) = ( 0.5000000 0.2658850 0.2363543), wk = 0.0028249 k( 298) = ( 0.5000000 0.2734817 0.2256109), wk = 0.0028249 k( 299) = ( 0.5000000 0.2810784 0.2148675), wk = 0.0028249 k( 300) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 301) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028249 k( 302) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028249 k( 303) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028249 k( 304) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028249 k( 305) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028249 k( 306) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028249 k( 307) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028249 k( 308) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028249 k( 309) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028249 k( 310) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028249 k( 311) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028249 k( 312) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028249 k( 313) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028249 k( 314) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028249 k( 315) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028249 k( 316) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028249 k( 317) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028249 k( 318) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028249 k( 319) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028249 k( 320) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028249 k( 321) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028249 k( 322) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028249 k( 323) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028249 k( 324) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028249 k( 325) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028249 k( 326) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028249 k( 327) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028249 k( 328) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028249 k( 329) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028249 k( 330) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028249 k( 331) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028249 k( 332) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028249 k( 333) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028249 k( 334) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028249 k( 335) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028249 k( 336) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028249 k( 337) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028249 k( 338) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028249 k( 339) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028249 k( 340) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028249 k( 341) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028249 k( 342) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028249 k( 343) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028249 k( 344) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028249 k( 345) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028249 k( 346) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028249 k( 347) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028249 k( 348) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028249 k( 349) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028249 k( 350) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028249 k( 351) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028249 k( 352) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028249 k( 353) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028249 k( 354) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028249 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028249 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028249 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028249 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028249 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028249 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028249 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028249 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028249 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028249 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028249 k( 13) = ( 0.1132076 0.0000000 0.1132076), wk = 0.0028249 k( 14) = ( 0.1226415 0.0000000 0.1226415), wk = 0.0028249 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028249 k( 16) = ( 0.1415094 0.0000000 0.1415094), wk = 0.0028249 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028249 k( 18) = ( 0.1603774 0.0000000 0.1603774), wk = 0.0028249 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028249 k( 20) = ( 0.1792453 0.0000000 0.1792453), wk = 0.0028249 k( 21) = ( 0.1886792 0.0000000 0.1886792), wk = 0.0028249 k( 22) = ( 0.1981132 0.0000000 0.1981132), wk = 0.0028249 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028249 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028249 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028249 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028249 k( 27) = ( 0.2452830 0.0000000 0.2452830), wk = 0.0028249 k( 28) = ( 0.2547170 -0.0000000 0.2547170), wk = 0.0028249 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028249 k( 30) = ( 0.2735849 -0.0000000 0.2735849), wk = 0.0028249 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028249 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028249 k( 33) = ( 0.3018868 0.0000000 0.3018868), wk = 0.0028249 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028249 k( 35) = ( 0.3207547 0.0000000 0.3207547), wk = 0.0028249 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028249 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028249 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028249 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028249 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028249 k( 41) = ( 0.3773585 0.0000000 0.3773585), wk = 0.0028249 k( 42) = ( 0.3867925 0.0000000 0.3867925), wk = 0.0028249 k( 43) = ( 0.3962264 0.0000000 0.3962264), wk = 0.0028249 k( 44) = ( 0.4056604 0.0000000 0.4056604), wk = 0.0028249 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028249 k( 46) = ( 0.4245283 0.0000000 0.4245283), wk = 0.0028249 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028249 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028249 k( 49) = ( 0.4528302 0.0000000 0.4528302), wk = 0.0028249 k( 50) = ( 0.4622641 0.0000000 0.4622641), wk = 0.0028249 k( 51) = ( 0.4716981 0.0000000 0.4716981), wk = 0.0028249 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028249 k( 53) = ( 0.4905660 0.0000000 0.4905660), wk = 0.0028249 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028249 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028249 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028249 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028249 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028249 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028249 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028249 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028249 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028249 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028249 k( 66) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0028249 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028249 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028249 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028249 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028249 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028249 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028249 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028249 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028249 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028249 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028249 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028249 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028249 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028249 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028249 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028249 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028249 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028249 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028249 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028249 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028249 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028249 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028249 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028249 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028249 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028249 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028249 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028249 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028249 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028249 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028249 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028249 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028249 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028249 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028249 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028249 k( 104) = ( 0.3684211 0.3684211 0.7368421), wk = 0.0028249 k( 105) = ( 0.3618421 0.3618421 0.7236842), wk = 0.0028249 k( 106) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0028249 k( 107) = ( 0.3486842 0.3486842 0.6973684), wk = 0.0028249 k( 108) = ( 0.3421053 0.3421053 0.6842105), wk = 0.0028249 k( 109) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0028249 k( 110) = ( 0.3289474 0.3289474 0.6578947), wk = 0.0028249 k( 111) = ( 0.3223684 0.3223684 0.6447368), wk = 0.0028249 k( 112) = ( 0.3157895 0.3157895 0.6315789), wk = 0.0028249 k( 113) = ( 0.3092105 0.3092105 0.6184211), wk = 0.0028249 k( 114) = ( 0.3026316 0.3026316 0.6052632), wk = 0.0028249 k( 115) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0028249 k( 116) = ( 0.2894737 0.2894737 0.5789474), wk = 0.0028249 k( 117) = ( 0.2828947 0.2828947 0.5657895), wk = 0.0028249 k( 118) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0028249 k( 119) = ( 0.2697368 0.2697368 0.5394737), wk = 0.0028249 k( 120) = ( 0.2631579 0.2631579 0.5263158), wk = 0.0028249 k( 121) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0028249 k( 122) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0028249 k( 123) = ( 0.2434210 0.2434211 0.4868421), wk = 0.0028249 k( 124) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0028249 k( 125) = ( 0.2302632 0.2302632 0.4605263), wk = 0.0028249 k( 126) = ( 0.2236842 0.2236842 0.4473684), wk = 0.0028249 k( 127) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0028249 k( 128) = ( 0.2105263 0.2105263 0.4210526), wk = 0.0028249 k( 129) = ( 0.2039474 0.2039474 0.4078947), wk = 0.0028249 k( 130) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0028249 k( 131) = ( 0.1907895 0.1907895 0.3815790), wk = 0.0028249 k( 132) = ( 0.1842105 0.1842105 0.3684211), wk = 0.0028249 k( 133) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0028249 k( 134) = ( 0.1710526 0.1710526 0.3421053), wk = 0.0028249 k( 135) = ( 0.1644737 0.1644737 0.3289474), wk = 0.0028249 k( 136) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0028249 k( 137) = ( 0.1513158 0.1513158 0.3026316), wk = 0.0028249 k( 138) = ( 0.1447368 0.1447368 0.2894737), wk = 0.0028249 k( 139) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0028249 k( 140) = ( 0.1315790 0.1315790 0.2631579), wk = 0.0028249 k( 141) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0028249 k( 142) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0028249 k( 143) = ( 0.1118421 0.1118421 0.2236842), wk = 0.0028249 k( 144) = ( 0.1052632 0.1052632 0.2105263), wk = 0.0028249 k( 145) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0028249 k( 146) = ( 0.0921053 0.0921053 0.1842105), wk = 0.0028249 k( 147) = ( 0.0855263 0.0855263 0.1710526), wk = 0.0028249 k( 148) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0028249 k( 149) = ( 0.0723684 0.0723684 0.1447368), wk = 0.0028249 k( 150) = ( 0.0657895 0.0657895 0.1315790), wk = 0.0028249 k( 151) = ( 0.0592105 0.0592105 0.1184210), wk = 0.0028249 k( 152) = ( 0.0526316 0.0526316 0.1052632), wk = 0.0028249 k( 153) = ( 0.0460526 0.0460526 0.0921053), wk = 0.0028249 k( 154) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0028249 k( 155) = ( 0.0328947 0.0328947 0.0657895), wk = 0.0028249 k( 156) = ( 0.0263158 0.0263158 0.0526316), wk = 0.0028249 k( 157) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0028249 k( 158) = ( 0.0131579 0.0131579 0.0263158), wk = 0.0028249 k( 159) = ( 0.0065790 0.0065790 0.0131579), wk = 0.0028249 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 161) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 162) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028249 k( 163) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028249 k( 164) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028249 k( 165) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028249 k( 166) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028249 k( 167) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028249 k( 168) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028249 k( 169) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028249 k( 170) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028249 k( 171) = ( 0.1086957 0.1086956 0.1086957), wk = 0.0028249 k( 172) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028249 k( 173) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028249 k( 174) = ( 0.1413043 0.1413044 0.1413043), wk = 0.0028249 k( 175) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028249 k( 176) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028249 k( 177) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028249 k( 178) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028249 k( 179) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028249 k( 180) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028249 k( 181) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028249 k( 182) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028249 k( 183) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028249 k( 184) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 185) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028249 k( 186) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028249 k( 187) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028249 k( 188) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028249 k( 189) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028249 k( 190) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028249 k( 191) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028249 k( 192) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028249 k( 193) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028249 k( 194) = ( 0.3586956 0.3586957 0.3586956), wk = 0.0028249 k( 195) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028249 k( 196) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028249 k( 197) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028249 k( 198) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028249 k( 199) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028249 k( 200) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028249 k( 201) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028249 k( 202) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028249 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028249 k( 204) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028249 k( 205) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028249 k( 206) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028249 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 209) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028249 k( 210) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028249 k( 211) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028249 k( 212) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028249 k( 213) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028249 k( 214) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028249 k( 215) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028249 k( 216) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028249 k( 217) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028249 k( 218) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028249 k( 219) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028249 k( 220) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028249 k( 221) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028249 k( 222) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028249 k( 223) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028249 k( 224) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028249 k( 225) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028249 k( 226) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028249 k( 227) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028249 k( 228) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028249 k( 229) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028249 k( 230) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028249 k( 231) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028249 k( 232) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028249 k( 233) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028249 k( 234) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028249 k( 235) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0028249 k( 236) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028249 k( 237) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028249 k( 238) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028249 k( 239) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028249 k( 240) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028249 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028249 k( 242) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028249 k( 243) = ( 0.6184211 0.2500000 0.6315790), wk = 0.0028249 k( 244) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028249 k( 245) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028249 k( 246) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028249 k( 247) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028249 k( 248) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028249 k( 249) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028249 k( 250) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028249 k( 251) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028249 k( 252) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028249 k( 253) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028249 k( 254) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028249 k( 255) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028249 k( 256) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028249 k( 257) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028249 k( 258) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028249 k( 259) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028249 k( 260) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028249 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 262) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028249 k( 263) = ( 0.5000000 0.2565789 0.7434211), wk = 0.0028249 k( 264) = ( 0.5000000 0.2631579 0.7368421), wk = 0.0028249 k( 265) = ( 0.5000000 0.2697368 0.7302632), wk = 0.0028249 k( 266) = ( 0.5000000 0.2763158 0.7236842), wk = 0.0028249 k( 267) = ( 0.5000000 0.2828947 0.7171053), wk = 0.0028249 k( 268) = ( 0.5000000 0.2894737 0.7105263), wk = 0.0028249 k( 269) = ( 0.5000000 0.2960526 0.7039474), wk = 0.0028249 k( 270) = ( 0.5000000 0.3026316 0.6973684), wk = 0.0028249 k( 271) = ( 0.5000000 0.3092105 0.6907895), wk = 0.0028249 k( 272) = ( 0.5000000 0.3157895 0.6842105), wk = 0.0028249 k( 273) = ( 0.5000000 0.3223684 0.6776316), wk = 0.0028249 k( 274) = ( 0.5000000 0.3289474 0.6710526), wk = 0.0028249 k( 275) = ( 0.5000000 0.3355263 0.6644737), wk = 0.0028249 k( 276) = ( 0.5000000 0.3421053 0.6578947), wk = 0.0028249 k( 277) = ( 0.5000000 0.3486842 0.6513158), wk = 0.0028249 k( 278) = ( 0.5000000 0.3552632 0.6447368), wk = 0.0028249 k( 279) = ( 0.5000000 0.3618421 0.6381579), wk = 0.0028249 k( 280) = ( 0.5000000 0.3684211 0.6315789), wk = 0.0028249 k( 281) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0028249 k( 282) = ( 0.5000000 0.3815789 0.6184211), wk = 0.0028249 k( 283) = ( 0.5000000 0.3881579 0.6118421), wk = 0.0028249 k( 284) = ( 0.5000000 0.3947368 0.6052632), wk = 0.0028249 k( 285) = ( 0.5000000 0.4013158 0.5986842), wk = 0.0028249 k( 286) = ( 0.5000000 0.4078947 0.5921053), wk = 0.0028249 k( 287) = ( 0.5000000 0.4144737 0.5855263), wk = 0.0028249 k( 288) = ( 0.5000000 0.4210526 0.5789474), wk = 0.0028249 k( 289) = ( 0.5000000 0.4276316 0.5723684), wk = 0.0028249 k( 290) = ( 0.5000000 0.4342105 0.5657895), wk = 0.0028249 k( 291) = ( 0.5000000 0.4407895 0.5592105), wk = 0.0028249 k( 292) = ( 0.5000000 0.4473684 0.5526316), wk = 0.0028249 k( 293) = ( 0.5000000 0.4539474 0.5460526), wk = 0.0028249 k( 294) = ( 0.5000000 0.4605263 0.5394737), wk = 0.0028249 k( 295) = ( 0.5000000 0.4671053 0.5328947), wk = 0.0028249 k( 296) = ( 0.5000000 0.4736842 0.5263158), wk = 0.0028249 k( 297) = ( 0.5000000 0.4802632 0.5197368), wk = 0.0028249 k( 298) = ( 0.5000000 0.4868421 0.5131579), wk = 0.0028249 k( 299) = ( 0.5000000 0.4934211 0.5065789), wk = 0.0028249 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 302) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028249 k( 303) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028249 k( 304) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028249 k( 305) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028249 k( 306) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028249 k( 307) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028249 k( 308) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028249 k( 309) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028249 k( 310) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028249 k( 311) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028249 k( 312) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028249 k( 313) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028249 k( 314) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028249 k( 315) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028249 k( 316) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028249 k( 317) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028249 k( 318) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028249 k( 319) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028249 k( 320) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028249 k( 321) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028249 k( 322) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028249 k( 323) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028249 k( 324) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028249 k( 325) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028249 k( 326) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028249 k( 327) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028249 k( 328) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028249 k( 329) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028249 k( 330) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028249 k( 331) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028249 k( 332) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028249 k( 333) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028249 k( 334) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028249 k( 335) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028249 k( 336) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028249 k( 337) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028249 k( 338) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028249 k( 339) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028249 k( 340) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028249 k( 341) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028249 k( 342) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028249 k( 343) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028249 k( 344) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028249 k( 345) = ( 0.5592105 0.1184210 0.5592105), wk = 0.0028249 k( 346) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028249 k( 347) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028249 k( 348) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028249 k( 349) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028249 k( 350) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028249 k( 351) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028249 k( 352) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028249 k( 353) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028249 k( 354) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 Dense grid: 53881 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 248, 34) NL pseudopotentials 0.16 Mb ( 124, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1496) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 248, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) The potential is recalculated from file : ./TiGePt.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 8 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.1 secs Computing kpt #: 5 total cpu time spent up to now is 5.6 secs Computing kpt #: 6 total cpu time spent up to now is 6.2 secs Computing kpt #: 7 total cpu time spent up to now is 6.9 secs Computing kpt #: 8 total cpu time spent up to now is 7.5 secs Computing kpt #: 9 total cpu time spent up to now is 8.2 secs Computing kpt #: 10 total cpu time spent up to now is 8.8 secs Computing kpt #: 11 total cpu time spent up to now is 9.4 secs Computing kpt #: 12 total cpu time spent up to now is 10.1 secs Computing kpt #: 13 total cpu time spent up to now is 10.9 secs Computing kpt #: 14 total cpu time spent up to now is 11.5 secs Computing kpt #: 15 total cpu time spent up to now is 12.2 secs Computing kpt #: 16 total cpu time spent up to now is 12.8 secs Computing kpt #: 17 total cpu time spent up to now is 13.5 secs Computing kpt #: 18 total cpu time spent up to now is 14.2 secs Computing kpt #: 19 total cpu time spent up to now is 14.7 secs Computing kpt #: 20 total cpu time spent up to now is 15.3 secs Computing kpt #: 21 total cpu time spent up to now is 15.9 secs Computing kpt #: 22 total cpu time spent up to now is 16.4 secs Computing kpt #: 23 total cpu time spent up to now is 17.0 secs Computing kpt #: 24 total cpu time spent up to now is 17.5 secs Computing kpt #: 25 total cpu time spent up to now is 18.2 secs Computing kpt #: 26 total cpu time spent up to now is 18.9 secs Computing kpt #: 27 total cpu time spent up to now is 19.5 secs Computing kpt #: 28 total cpu time spent up to now is 20.0 secs Computing kpt #: 29 total cpu time spent up to now is 20.6 secs Computing kpt #: 30 total cpu time spent up to now is 21.2 secs Computing kpt #: 31 total cpu time spent up to now is 21.8 secs Computing kpt #: 32 total cpu time spent up to now is 22.4 secs Computing kpt #: 33 total cpu time spent up to now is 23.0 secs Computing kpt #: 34 total cpu time spent up to now is 23.7 secs Computing kpt #: 35 total cpu time spent up to now is 24.3 secs Computing kpt #: 36 total cpu time spent up to now is 24.9 secs Computing kpt #: 37 total cpu time spent up to now is 25.5 secs Computing kpt #: 38 total cpu time spent up to now is 26.1 secs Computing kpt #: 39 total cpu time spent up to now is 26.7 secs Computing kpt #: 40 total cpu time spent up to now is 27.4 secs Computing kpt #: 41 total cpu time spent up to now is 28.1 secs Computing kpt #: 42 total cpu time spent up to now is 28.8 secs Computing kpt #: 43 total cpu time spent up to now is 29.4 secs Computing kpt #: 44 total cpu time spent up to now is 30.1 secs Computing kpt #: 45 total cpu time spent up to now is 30.7 secs Computing kpt #: 46 total cpu time spent up to now is 31.5 secs Computing kpt #: 47 total cpu time spent up to now is 32.1 secs Computing kpt #: 48 total cpu time spent up to now is 32.8 secs Computing kpt #: 49 total cpu time spent up to now is 33.5 secs Computing kpt #: 50 total cpu time spent up to now is 34.1 secs Computing kpt #: 51 total cpu time spent up to now is 34.8 secs Computing kpt #: 52 total cpu time spent up to now is 35.5 secs Computing kpt #: 53 total cpu time spent up to now is 36.0 secs Computing kpt #: 54 total cpu time spent up to now is 36.6 secs Computing kpt #: 55 total cpu time spent up to now is 37.2 secs Computing kpt #: 56 total cpu time spent up to now is 37.8 secs Computing kpt #: 57 total cpu time spent up to now is 38.4 secs Computing kpt #: 58 total cpu time spent up to now is 39.1 secs Computing kpt #: 59 total cpu time spent up to now is 39.7 secs Computing kpt #: 60 total cpu time spent up to now is 40.3 secs Computing kpt #: 61 total cpu time spent up to now is 40.9 secs Computing kpt #: 62 total cpu time spent up to now is 41.5 secs Computing kpt #: 63 total cpu time spent up to now is 42.1 secs Computing kpt #: 64 total cpu time spent up to now is 42.8 secs Computing kpt #: 65 total cpu time spent up to now is 43.5 secs Computing kpt #: 66 total cpu time spent up to now is 44.1 secs Computing kpt #: 67 total cpu time spent up to now is 44.7 secs Computing kpt #: 68 total cpu time spent up to now is 45.3 secs Computing kpt #: 69 total cpu time spent up to now is 46.0 secs Computing kpt #: 70 total cpu time spent up to now is 46.6 secs Computing kpt #: 71 total cpu time spent up to now is 47.2 secs Computing kpt #: 72 total cpu time spent up to now is 47.9 secs Computing kpt #: 73 total cpu time spent up to now is 48.5 secs Computing kpt #: 74 total cpu time spent up to now is 49.1 secs Computing kpt #: 75 total cpu time spent up to now is 49.7 secs Computing kpt #: 76 total cpu time spent up to now is 50.3 secs Computing kpt #: 77 total cpu time spent up to now is 50.9 secs Computing kpt #: 78 total cpu time spent up to now is 51.4 secs Computing kpt #: 79 total cpu time spent up to now is 52.0 secs Computing kpt #: 80 total cpu time spent up to now is 52.6 secs Computing kpt #: 81 total cpu time spent up to now is 53.2 secs Computing kpt #: 82 total cpu time spent up to now is 53.8 secs Computing kpt #: 83 total cpu time spent up to now is 54.4 secs Computing kpt #: 84 total cpu time spent up to now is 55.0 secs Computing kpt #: 85 total cpu time spent up to now is 55.6 secs Computing kpt #: 86 total cpu time spent up to now is 56.3 secs Computing kpt #: 87 total cpu time spent up to now is 56.8 secs Computing kpt #: 88 total cpu time spent up to now is 57.5 secs Computing kpt #: 89 total cpu time spent up to now is 58.1 secs Computing kpt #: 90 total cpu time spent up to now is 58.7 secs Computing kpt #: 91 total cpu time spent up to now is 59.3 secs Computing kpt #: 92 total cpu time spent up to now is 60.0 secs Computing kpt #: 93 total cpu time spent up to now is 60.7 secs Computing kpt #: 94 total cpu time spent up to now is 61.3 secs Computing kpt #: 95 total cpu time spent up to now is 61.9 secs Computing kpt #: 96 total cpu time spent up to now is 62.6 secs Computing kpt #: 97 total cpu time spent up to now is 63.3 secs Computing kpt #: 98 total cpu time spent up to now is 63.9 secs Computing kpt #: 99 total cpu time spent up to now is 64.5 secs Computing kpt #: 100 total cpu time spent up to now is 65.1 secs Computing kpt #: 101 total cpu time spent up to now is 65.7 secs Computing kpt #: 102 total cpu time spent up to now is 66.4 secs Computing kpt #: 103 total cpu time spent up to now is 67.1 secs Computing kpt #: 104 total cpu time spent up to now is 67.7 secs Computing kpt #: 105 total cpu time spent up to now is 68.4 secs Computing kpt #: 106 total cpu time spent up to now is 69.1 secs Computing kpt #: 107 total cpu time spent up to now is 69.7 secs Computing kpt #: 108 total cpu time spent up to now is 70.3 secs Computing kpt #: 109 total cpu time spent up to now is 70.9 secs Computing kpt #: 110 total cpu time spent up to now is 71.6 secs Computing kpt #: 111 total cpu time spent up to now is 72.2 secs Computing kpt #: 112 total cpu time spent up to now is 72.8 secs Computing kpt #: 113 total cpu time spent up to now is 73.3 secs Computing kpt #: 114 total cpu time spent up to now is 73.9 secs Computing kpt #: 115 total cpu time spent up to now is 74.4 secs Computing kpt #: 116 total cpu time spent up to now is 75.0 secs Computing kpt #: 117 total cpu time spent up to now is 75.6 secs Computing kpt #: 118 total cpu time spent up to now is 76.2 secs Computing kpt #: 119 total cpu time spent up to now is 76.8 secs Computing kpt #: 120 total cpu time spent up to now is 77.4 secs Computing kpt #: 121 total cpu time spent up to now is 77.9 secs Computing kpt #: 122 total cpu time spent up to now is 78.5 secs Computing kpt #: 123 total cpu time spent up to now is 79.0 secs Computing kpt #: 124 total cpu time spent up to now is 79.6 secs Computing kpt #: 125 total cpu time spent up to now is 80.1 secs Computing kpt #: 126 total cpu time spent up to now is 80.6 secs Computing kpt #: 127 total cpu time spent up to now is 81.2 secs Computing kpt #: 128 total cpu time spent up to now is 81.7 secs Computing kpt #: 129 total cpu time spent up to now is 82.3 secs Computing kpt #: 130 total cpu time spent up to now is 82.8 secs Computing kpt #: 131 total cpu time spent up to now is 83.3 secs Computing kpt #: 132 total cpu time spent up to now is 83.8 secs Computing kpt #: 133 total cpu time spent up to now is 84.4 secs Computing kpt #: 134 total cpu time spent up to now is 84.9 secs Computing kpt #: 135 total cpu time spent up to now is 85.4 secs Computing kpt #: 136 total cpu time spent up to now is 86.0 secs Computing kpt #: 137 total cpu time spent up to now is 86.5 secs Computing kpt #: 138 total cpu time spent up to now is 87.1 secs Computing kpt #: 139 total cpu time spent up to now is 87.6 secs Computing kpt #: 140 total cpu time spent up to now is 88.1 secs Computing kpt #: 141 total cpu time spent up to now is 88.6 secs Computing kpt #: 142 total cpu time spent up to now is 89.2 secs Computing kpt #: 143 total cpu time spent up to now is 89.8 secs Computing kpt #: 144 total cpu time spent up to now is 90.4 secs Computing kpt #: 145 total cpu time spent up to now is 91.0 secs Computing kpt #: 146 total cpu time spent up to now is 91.6 secs Computing kpt #: 147 total cpu time spent up to now is 92.2 secs Computing kpt #: 148 total cpu time spent up to now is 92.8 secs Computing kpt #: 149 total cpu time spent up to now is 93.5 secs Computing kpt #: 150 total cpu time spent up to now is 94.3 secs Computing kpt #: 151 total cpu time spent up to now is 95.0 secs Computing kpt #: 152 total cpu time spent up to now is 95.7 secs Computing kpt #: 153 total cpu time spent up to now is 96.4 secs Computing kpt #: 154 total cpu time spent up to now is 97.2 secs Computing kpt #: 155 total cpu time spent up to now is 98.0 secs Computing kpt #: 156 total cpu time spent up to now is 98.8 secs Computing kpt #: 157 total cpu time spent up to now is 99.6 secs Computing kpt #: 158 total cpu time spent up to now is 100.4 secs Computing kpt #: 159 total cpu time spent up to now is 101.0 secs Computing kpt #: 160 total cpu time spent up to now is 101.5 secs Computing kpt #: 161 total cpu time spent up to now is 102.0 secs Computing kpt #: 162 total cpu time spent up to now is 102.6 secs Computing kpt #: 163 total cpu time spent up to now is 103.4 secs Computing kpt #: 164 total cpu time spent up to now is 104.1 secs Computing kpt #: 165 total cpu time spent up to now is 104.8 secs Computing kpt #: 166 total cpu time spent up to now is 105.6 secs Computing kpt #: 167 total cpu time spent up to now is 106.3 secs Computing kpt #: 168 total cpu time spent up to now is 107.1 secs Computing kpt #: 169 total cpu time spent up to now is 107.9 secs Computing kpt #: 170 total cpu time spent up to now is 108.7 secs Computing kpt #: 171 total cpu time spent up to now is 109.6 secs Computing kpt #: 172 total cpu time spent up to now is 110.5 secs Computing kpt #: 173 total cpu time spent up to now is 111.3 secs Computing kpt #: 174 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 112.5 secs Computing kpt #: 175 total cpu time spent up to now is 113.5 secs Computing kpt #: 176 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 114.7 secs Computing kpt #: 177 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 115.8 secs Computing kpt #: 178 total cpu time spent up to now is 116.4 secs Computing kpt #: 179 total cpu time spent up to now is 116.9 secs Computing kpt #: 180 total cpu time spent up to now is 117.7 secs Computing kpt #: 181 total cpu time spent up to now is 118.4 secs Computing kpt #: 182 total cpu time spent up to now is 119.1 secs Computing kpt #: 183 total cpu time spent up to now is 119.7 secs Computing kpt #: 184 total cpu time spent up to now is 120.3 secs Computing kpt #: 185 total cpu time spent up to now is 121.0 secs Computing kpt #: 186 total cpu time spent up to now is 121.7 secs Computing kpt #: 187 total cpu time spent up to now is 122.4 secs Computing kpt #: 188 total cpu time spent up to now is 123.2 secs Computing kpt #: 189 total cpu time spent up to now is 123.7 secs Computing kpt #: 190 total cpu time spent up to now is 124.3 secs Computing kpt #: 191 total cpu time spent up to now is 124.8 secs Computing kpt #: 192 total cpu time spent up to now is 125.4 secs Computing kpt #: 193 total cpu time spent up to now is 126.0 secs Computing kpt #: 194 total cpu time spent up to now is 126.6 secs Computing kpt #: 195 total cpu time spent up to now is 127.1 secs Computing kpt #: 196 total cpu time spent up to now is 127.7 secs Computing kpt #: 197 total cpu time spent up to now is 128.2 secs Computing kpt #: 198 total cpu time spent up to now is 128.8 secs Computing kpt #: 199 total cpu time spent up to now is 129.4 secs Computing kpt #: 200 total cpu time spent up to now is 130.0 secs Computing kpt #: 201 total cpu time spent up to now is 130.6 secs Computing kpt #: 202 total cpu time spent up to now is 131.2 secs Computing kpt #: 203 total cpu time spent up to now is 131.7 secs Computing kpt #: 204 total cpu time spent up to now is 132.2 secs Computing kpt #: 205 total cpu time spent up to now is 132.8 secs Computing kpt #: 206 total cpu time spent up to now is 133.4 secs Computing kpt #: 207 total cpu time spent up to now is 134.0 secs Computing kpt #: 208 total cpu time spent up to now is 134.5 secs Computing kpt #: 209 total cpu time spent up to now is 135.1 secs Computing kpt #: 210 total cpu time spent up to now is 135.6 secs Computing kpt #: 211 total cpu time spent up to now is 136.2 secs Computing kpt #: 212 total cpu time spent up to now is 136.7 secs Computing kpt #: 213 total cpu time spent up to now is 137.3 secs Computing kpt #: 214 total cpu time spent up to now is 137.8 secs Computing kpt #: 215 total cpu time spent up to now is 138.4 secs Computing kpt #: 216 total cpu time spent up to now is 139.0 secs Computing kpt #: 217 total cpu time spent up to now is 139.6 secs Computing kpt #: 218 total cpu time spent up to now is 140.2 secs Computing kpt #: 219 total cpu time spent up to now is 140.8 secs Computing kpt #: 220 total cpu time spent up to now is 141.4 secs Computing kpt #: 221 total cpu time spent up to now is 141.9 secs Computing kpt #: 222 total cpu time spent up to now is 142.5 secs Computing kpt #: 223 total cpu time spent up to now is 143.1 secs Computing kpt #: 224 total cpu time spent up to now is 143.6 secs Computing kpt #: 225 total cpu time spent up to now is 144.2 secs Computing kpt #: 226 total cpu time spent up to now is 144.8 secs Computing kpt #: 227 total cpu time spent up to now is 145.4 secs Computing kpt #: 228 total cpu time spent up to now is 146.0 secs Computing kpt #: 229 total cpu time spent up to now is 146.6 secs Computing kpt #: 230 total cpu time spent up to now is 147.2 secs Computing kpt #: 231 total cpu time spent up to now is 147.9 secs Computing kpt #: 232 total cpu time spent up to now is 148.5 secs Computing kpt #: 233 total cpu time spent up to now is 149.2 secs Computing kpt #: 234 total cpu time spent up to now is 149.9 secs Computing kpt #: 235 total cpu time spent up to now is 150.5 secs Computing kpt #: 236 total cpu time spent up to now is 151.1 secs Computing kpt #: 237 total cpu time spent up to now is 151.7 secs Computing kpt #: 238 total cpu time spent up to now is 152.4 secs Computing kpt #: 239 total cpu time spent up to now is 153.1 secs Computing kpt #: 240 total cpu time spent up to now is 153.7 secs Computing kpt #: 241 total cpu time spent up to now is 154.4 secs Computing kpt #: 242 total cpu time spent up to now is 155.1 secs Computing kpt #: 243 total cpu time spent up to now is 155.7 secs Computing kpt #: 244 total cpu time spent up to now is 156.4 secs Computing kpt #: 245 total cpu time spent up to now is 157.0 secs Computing kpt #: 246 total cpu time spent up to now is 157.7 secs Computing kpt #: 247 total cpu time spent up to now is 158.3 secs Computing kpt #: 248 total cpu time spent up to now is 159.0 secs Computing kpt #: 249 total cpu time spent up to now is 159.6 secs Computing kpt #: 250 total cpu time spent up to now is 160.3 secs Computing kpt #: 251 total cpu time spent up to now is 160.9 secs Computing kpt #: 252 total cpu time spent up to now is 161.5 secs Computing kpt #: 253 total cpu time spent up to now is 162.1 secs Computing kpt #: 254 total cpu time spent up to now is 162.7 secs Computing kpt #: 255 total cpu time spent up to now is 163.4 secs Computing kpt #: 256 total cpu time spent up to now is 163.9 secs Computing kpt #: 257 total cpu time spent up to now is 164.6 secs Computing kpt #: 258 total cpu time spent up to now is 165.1 secs Computing kpt #: 259 total cpu time spent up to now is 165.8 secs Computing kpt #: 260 total cpu time spent up to now is 166.3 secs Computing kpt #: 261 total cpu time spent up to now is 166.9 secs Computing kpt #: 262 total cpu time spent up to now is 167.5 secs Computing kpt #: 263 total cpu time spent up to now is 168.1 secs Computing kpt #: 264 total cpu time spent up to now is 168.7 secs Computing kpt #: 265 total cpu time spent up to now is 169.3 secs Computing kpt #: 266 total cpu time spent up to now is 169.9 secs Computing kpt #: 267 total cpu time spent up to now is 170.6 secs Computing kpt #: 268 total cpu time spent up to now is 171.2 secs Computing kpt #: 269 total cpu time spent up to now is 171.8 secs Computing kpt #: 270 total cpu time spent up to now is 172.4 secs Computing kpt #: 271 total cpu time spent up to now is 173.1 secs Computing kpt #: 272 total cpu time spent up to now is 173.8 secs Computing kpt #: 273 total cpu time spent up to now is 174.4 secs Computing kpt #: 274 total cpu time spent up to now is 175.0 secs Computing kpt #: 275 total cpu time spent up to now is 175.7 secs Computing kpt #: 276 total cpu time spent up to now is 176.3 secs Computing kpt #: 277 total cpu time spent up to now is 176.9 secs Computing kpt #: 278 total cpu time spent up to now is 177.6 secs Computing kpt #: 279 total cpu time spent up to now is 178.2 secs Computing kpt #: 280 total cpu time spent up to now is 178.8 secs Computing kpt #: 281 total cpu time spent up to now is 179.4 secs Computing kpt #: 282 total cpu time spent up to now is 180.0 secs Computing kpt #: 283 total cpu time spent up to now is 180.7 secs Computing kpt #: 284 total cpu time spent up to now is 181.3 secs Computing kpt #: 285 total cpu time spent up to now is 181.8 secs Computing kpt #: 286 total cpu time spent up to now is 182.4 secs Computing kpt #: 287 total cpu time spent up to now is 183.0 secs Computing kpt #: 288 total cpu time spent up to now is 183.6 secs Computing kpt #: 289 total cpu time spent up to now is 184.2 secs Computing kpt #: 290 total cpu time spent up to now is 184.8 secs Computing kpt #: 291 total cpu time spent up to now is 185.4 secs Computing kpt #: 292 total cpu time spent up to now is 186.0 secs Computing kpt #: 293 total cpu time spent up to now is 186.5 secs Computing kpt #: 294 total cpu time spent up to now is 187.1 secs Computing kpt #: 295 total cpu time spent up to now is 187.6 secs Computing kpt #: 296 total cpu time spent up to now is 188.2 secs Computing kpt #: 297 total cpu time spent up to now is 188.8 secs Computing kpt #: 298 total cpu time spent up to now is 189.3 secs Computing kpt #: 299 total cpu time spent up to now is 189.9 secs Computing kpt #: 300 total cpu time spent up to now is 190.4 secs Computing kpt #: 301 total cpu time spent up to now is 191.0 secs Computing kpt #: 302 total cpu time spent up to now is 191.5 secs Computing kpt #: 303 total cpu time spent up to now is 192.0 secs Computing kpt #: 304 total cpu time spent up to now is 192.6 secs Computing kpt #: 305 total cpu time spent up to now is 193.2 secs Computing kpt #: 306 total cpu time spent up to now is 193.8 secs Computing kpt #: 307 total cpu time spent up to now is 194.4 secs Computing kpt #: 308 total cpu time spent up to now is 195.0 secs Computing kpt #: 309 total cpu time spent up to now is 195.5 secs Computing kpt #: 310 total cpu time spent up to now is 196.1 secs Computing kpt #: 311 total cpu time spent up to now is 196.6 secs Computing kpt #: 312 total cpu time spent up to now is 197.2 secs Computing kpt #: 313 total cpu time spent up to now is 197.8 secs Computing kpt #: 314 total cpu time spent up to now is 198.4 secs Computing kpt #: 315 total cpu time spent up to now is 199.0 secs Computing kpt #: 316 total cpu time spent up to now is 199.6 secs Computing kpt #: 317 total cpu time spent up to now is 200.2 secs Computing kpt #: 318 total cpu time spent up to now is 200.8 secs Computing kpt #: 319 total cpu time spent up to now is 201.4 secs Computing kpt #: 320 total cpu time spent up to now is 201.9 secs Computing kpt #: 321 total cpu time spent up to now is 202.5 secs Computing kpt #: 322 total cpu time spent up to now is 203.0 secs Computing kpt #: 323 total cpu time spent up to now is 203.7 secs Computing kpt #: 324 total cpu time spent up to now is 204.3 secs Computing kpt #: 325 total cpu time spent up to now is 205.0 secs Computing kpt #: 326 total cpu time spent up to now is 205.5 secs Computing kpt #: 327 total cpu time spent up to now is 206.1 secs Computing kpt #: 328 total cpu time spent up to now is 206.8 secs Computing kpt #: 329 total cpu time spent up to now is 207.4 secs Computing kpt #: 330 total cpu time spent up to now is 208.0 secs Computing kpt #: 331 total cpu time spent up to now is 208.6 secs Computing kpt #: 332 total cpu time spent up to now is 209.3 secs Computing kpt #: 333 total cpu time spent up to now is 210.0 secs Computing kpt #: 334 total cpu time spent up to now is 210.6 secs Computing kpt #: 335 total cpu time spent up to now is 211.3 secs Computing kpt #: 336 total cpu time spent up to now is 212.0 secs Computing kpt #: 337 total cpu time spent up to now is 212.6 secs Computing kpt #: 338 total cpu time spent up to now is 213.3 secs Computing kpt #: 339 total cpu time spent up to now is 213.9 secs Computing kpt #: 340 total cpu time spent up to now is 214.5 secs Computing kpt #: 341 total cpu time spent up to now is 215.2 secs Computing kpt #: 342 total cpu time spent up to now is 215.9 secs Computing kpt #: 343 total cpu time spent up to now is 216.5 secs Computing kpt #: 344 total cpu time spent up to now is 217.2 secs Computing kpt #: 345 total cpu time spent up to now is 217.9 secs Computing kpt #: 346 total cpu time spent up to now is 218.6 secs Computing kpt #: 347 total cpu time spent up to now is 219.2 secs Computing kpt #: 348 total cpu time spent up to now is 219.9 secs Computing kpt #: 349 total cpu time spent up to now is 220.5 secs Computing kpt #: 350 total cpu time spent up to now is 221.2 secs Computing kpt #: 351 total cpu time spent up to now is 221.8 secs Computing kpt #: 352 total cpu time spent up to now is 222.3 secs Computing kpt #: 353 total cpu time spent up to now is 222.9 secs Computing kpt #: 354 total cpu time spent up to now is 223.5 secs ethr = 3.85E-08, avg # of iterations = 31.6 total cpu time spent up to now is 223.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3725 1.3725 6.9064 6.9064 6.9064 6.9064 7.6187 7.6187 8.2873 8.2873 8.2873 8.2873 11.7213 11.7213 12.2383 12.2383 12.2383 12.2383 14.0422 14.0422 14.0422 14.0422 14.7580 14.7580 16.1998 16.1998 k = 0.0094-0.0054 0.0077 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3739 1.3739 6.8991 6.8991 6.9134 6.9134 7.6182 7.6182 8.2766 8.2766 8.2988 8.2988 11.7191 11.7191 12.2349 12.2349 12.2369 12.2369 14.0353 14.0353 14.0481 14.0481 14.7558 14.7558 16.2002 16.2003 k = 0.0189-0.0109 0.0154 ( 4280 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3782 1.3782 6.8913 6.8913 6.9203 6.9203 7.6168 7.6168 8.2670 8.2670 8.3111 8.3111 11.7125 11.7125 12.2252 12.2252 12.2327 12.2327 14.0273 14.0273 14.0531 14.0531 14.7495 14.7495 16.2014 16.2014 k = 0.0283-0.0163 0.0231 ( 4280 PWs) bands (ev): -44.8747 -44.8747 -21.5738 -21.5738 -20.9183 -20.9183 -20.9182 -20.9182 1.3853 1.3853 6.8829 6.8829 6.9271 6.9271 7.6146 7.6146 8.2585 8.2585 8.3239 8.3239 11.7015 11.7015 12.2092 12.2092 12.2258 12.2258 14.0182 14.0182 14.0570 14.0570 14.7395 14.7395 16.2033 16.2033 k = 0.0377-0.0218 0.0308 ( 4280 PWs) bands (ev): -44.8747 -44.8747 -21.5738 -21.5738 -20.9183 -20.9183 -20.9182 -20.9182 1.3953 1.3953 6.8736 6.8736 6.9340 6.9340 7.6116 7.6116 8.2513 8.2513 8.3371 8.3371 11.6860 11.6860 12.1875 12.1875 12.2161 12.2161 14.0080 14.0080 14.0600 14.0600 14.7265 14.7265 16.2056 16.2057 k = 0.0472-0.0272 0.0385 ( 4280 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9184 -20.9184 -20.9182 -20.9182 1.4080 1.4080 6.8632 6.8632 6.9412 6.9412 7.6080 7.6080 8.2455 8.2455 8.3506 8.3506 11.6662 11.6662 12.1606 12.1606 12.2039 12.2039 13.9968 13.9968 14.0621 14.0621 14.7113 14.7113 16.2082 16.2082 k = 0.0566-0.0327 0.0462 ( 4280 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9185 -20.9185 -20.9182 -20.9182 1.4235 1.4235 6.8517 6.8517 6.9486 6.9486 7.6041 7.6041 8.2410 8.2410 8.3642 8.3642 11.6420 11.6420 12.1291 12.1291 12.1892 12.1892 13.9845 13.9845 14.0632 14.0632 14.6945 14.6945 16.2105 16.2105 k = 0.0660-0.0381 0.0539 ( 4272 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9186 -20.9186 -20.9183 -20.9183 1.4418 1.4418 6.8387 6.8387 6.9564 6.9564 7.6001 7.6001 8.2379 8.2379 8.3779 8.3779 11.6135 11.6135 12.0940 12.0940 12.1722 12.1722 13.9711 13.9711 14.0634 14.0634 14.6768 14.6768 16.2121 16.2121 k = 0.0755-0.0436 0.0616 ( 4272 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9187 -20.9187 -20.9183 -20.9183 1.4628 1.4628 6.8242 6.8242 6.9647 6.9647 7.5962 7.5962 8.2363 8.2363 8.3914 8.3914 11.5807 11.5807 12.0558 12.0558 12.1530 12.1530 13.9567 13.9567 14.0625 14.0625 14.6587 14.6587 16.2125 16.2125 k = 0.0849-0.0490 0.0693 ( 4284 PWs) bands (ev): -44.8746 -44.8746 -21.5740 -21.5740 -20.9189 -20.9189 -20.9183 -20.9183 1.4865 1.4865 6.8081 6.8081 6.9734 6.9734 7.5928 7.5928 8.2360 8.2360 8.4047 8.4047 11.5437 11.5437 12.0153 12.0153 12.1318 12.1318 13.9413 13.9413 14.0607 14.0607 14.6407 14.6407 16.2109 16.2109 k = 0.0943-0.0545 0.0770 ( 4272 PWs) bands (ev): -44.8746 -44.8746 -21.5740 -21.5740 -20.9190 -20.9190 -20.9184 -20.9184 1.5129 1.5129 6.7902 6.7902 6.9826 6.9826 7.5899 7.5899 8.2370 8.2370 8.4178 8.4178 11.5026 11.5026 11.9734 11.9734 12.1087 12.1087 13.9250 13.9250 14.0577 14.0577 14.6231 14.6231 16.2068 16.2068 k = 0.1038-0.0599 0.0847 ( 4272 PWs) bands (ev): -44.8746 -44.8746 -21.5740 -21.5740 -20.9192 -20.9192 -20.9184 -20.9184 1.5418 1.5418 6.7704 6.7704 6.9924 6.9924 7.5880 7.5880 8.2392 8.2392 8.4306 8.4306 11.4577 11.4577 11.9304 11.9304 12.0840 12.0840 13.9077 13.9077 14.0535 14.0535 14.6062 14.6062 16.1994 16.1994 k = 0.1132-0.0654 0.0924 ( 4264 PWs) bands (ev): -44.8745 -44.8745 -21.5741 -21.5741 -20.9194 -20.9194 -20.9184 -20.9184 1.5732 1.5732 6.7489 6.7489 7.0026 7.0026 7.5871 7.5871 8.2425 8.2425 8.4431 8.4431 11.4092 11.4092 11.8871 11.8871 12.0578 12.0578 13.8896 13.8896 14.0480 14.0480 14.5901 14.5901 16.1881 16.1881 k = 0.1226-0.0708 0.1001 ( 4264 PWs) bands (ev): -44.8745 -44.8745 -21.5741 -21.5741 -20.9196 -20.9196 -20.9185 -20.9185 1.6072 1.6072 6.7255 6.7255 7.0133 7.0133 7.5874 7.5874 8.2468 8.2468 8.4553 8.4553 11.3573 11.3573 11.8437 11.8437 12.0303 12.0303 13.8706 13.8706 14.0413 14.0413 14.5751 14.5751 16.1724 16.1724 k = 0.1321-0.0763 0.1078 ( 4272 PWs) bands (ev): -44.8745 -44.8745 -21.5742 -21.5742 -20.9198 -20.9198 -20.9185 -20.9185 1.6435 1.6435 6.7005 6.7005 7.0246 7.0246 7.5890 7.5890 8.2518 8.2518 8.4673 8.4673 11.3024 11.3024 11.8006 11.8006 12.0018 12.0018 13.8508 13.8508 14.0331 14.0331 14.5611 14.5611 16.1517 16.1517 k = 0.1415-0.0817 0.1155 ( 4264 PWs) bands (ev): -44.8744 -44.8744 -21.5742 -21.5742 -20.9200 -20.9200 -20.9186 -20.9186 1.6821 1.6821 6.6740 6.6740 7.0363 7.0363 7.5920 7.5920 8.2575 8.2575 8.4791 8.4791 11.2449 11.2449 11.7581 11.7581 11.9723 11.9723 13.8302 13.8302 14.0235 14.0235 14.5482 14.5482 16.1256 16.1256 k = 0.1509-0.0871 0.1232 ( 4260 PWs) bands (ev): -44.8744 -44.8744 -21.5743 -21.5743 -20.9203 -20.9203 -20.9186 -20.9186 1.7230 1.7230 6.6460 6.6460 7.0484 7.0484 7.5964 7.5964 8.2637 8.2637 8.4907 8.4907 11.1852 11.1852 11.7162 11.7162 11.9421 11.9421 13.8088 13.8088 14.0124 14.0124 14.5366 14.5366 16.0940 16.0940 k = 0.1604-0.0926 0.1309 ( 4260 PWs) bands (ev): -44.8743 -44.8743 -21.5743 -21.5743 -20.9205 -20.9205 -20.9187 -20.9187 1.7660 1.7660 6.6169 6.6169 7.0610 7.0610 7.6023 7.6023 8.2700 8.2700 8.5024 8.5024 11.1235 11.1235 11.6750 11.6750 11.9113 11.9113 13.7868 13.7868 13.9998 13.9998 14.5260 14.5260 16.0567 16.0568 k = 0.1698-0.0980 0.1387 ( 4264 PWs) bands (ev): -44.8743 -44.8743 -21.5744 -21.5744 -20.9208 -20.9208 -20.9188 -20.9188 1.8110 1.8110 6.5868 6.5868 7.0739 7.0739 7.6095 7.6095 8.2765 8.2765 8.5142 8.5142 11.0602 11.0602 11.6346 11.6346 11.8802 11.8802 13.7641 13.7641 13.9856 13.9856 14.5166 14.5166 16.0139 16.0139 k = 0.1792-0.1035 0.1464 ( 4264 PWs) bands (ev): -44.8742 -44.8742 -21.5745 -21.5745 -20.9210 -20.9210 -20.9188 -20.9188 1.8579 1.8579 6.5560 6.5560 7.0872 7.0872 7.6180 7.6180 8.2828 8.2828 8.5262 8.5262 10.9955 10.9955 11.5952 11.5952 11.8488 11.8488 13.7407 13.7407 13.9701 13.9701 14.5082 14.5082 15.9657 15.9657 k = 0.1887-0.1089 0.1541 ( 4256 PWs) bands (ev): -44.8742 -44.8742 -21.5745 -21.5745 -20.9213 -20.9213 -20.9189 -20.9189 1.9067 1.9067 6.5248 6.5248 7.1008 7.1008 7.6278 7.6278 8.2888 8.2888 8.5387 8.5387 10.9298 10.9298 11.5566 11.5566 11.8174 11.8174 13.7168 13.7168 13.9531 13.9531 14.5007 14.5007 15.9125 15.9125 k = 0.1981-0.1144 0.1618 ( 4252 PWs) bands (ev): -44.8741 -44.8741 -21.5746 -21.5746 -20.9216 -20.9216 -20.9189 -20.9189 1.9571 1.9571 6.4935 6.4935 7.1145 7.1145 7.6387 7.6387 8.2943 8.2943 8.5517 8.5517 10.8632 10.8632 11.5190 11.5190 11.7861 11.7861 13.6922 13.6922 13.9348 13.9348 14.4941 14.4941 15.8546 15.8546 k = 0.2075-0.1198 0.1695 ( 4252 PWs) bands (ev): -44.8741 -44.8741 -21.5747 -21.5747 -20.9218 -20.9218 -20.9190 -20.9190 2.0090 2.0090 6.4623 6.4623 7.1285 7.1285 7.6507 7.6507 8.2993 8.2993 8.5653 8.5653 10.7959 10.7959 11.4823 11.4823 11.7549 11.7549 13.6671 13.6671 13.9152 13.9152 14.4881 14.4881 15.7926 15.7926 k = 0.2170-0.1253 0.1772 ( 4260 PWs) bands (ev): -44.8740 -44.8740 -21.5747 -21.5747 -20.9221 -20.9221 -20.9191 -20.9191 2.0623 2.0623 6.4314 6.4314 7.1426 7.1426 7.6636 7.6636 8.3035 8.3035 8.5797 8.5797 10.7278 10.7278 11.4467 11.4467 11.7242 11.7242 13.6415 13.6415 13.8945 13.8945 14.4825 14.4825 15.7269 15.7269 k = 0.2264-0.1307 0.1849 ( 4240 PWs) bands (ev): -44.8740 -44.8740 -21.5748 -21.5748 -20.9224 -20.9224 -20.9191 -20.9191 2.1168 2.1168 6.4013 6.4013 7.1567 7.1567 7.6773 7.6773 8.3070 8.3070 8.5949 8.5949 10.6592 10.6592 11.4122 11.4122 11.6939 11.6939 13.6154 13.6154 13.8727 13.8727 14.4773 14.4773 15.6583 15.6583 k = 0.2358-0.1362 0.1926 ( 4248 PWs) bands (ev): -44.8739 -44.8739 -21.5749 -21.5749 -20.9227 -20.9227 -20.9192 -20.9192 2.1723 2.1723 6.3721 6.3721 7.1709 7.1709 7.6916 7.6916 8.3097 8.3097 8.6110 8.6110 10.5899 10.5899 11.3787 11.3787 11.6642 11.6642 13.5889 13.5889 13.8499 13.8499 14.4723 14.4723 15.5870 15.5870 k = 0.2453-0.1416 0.2003 ( 4256 PWs) bands (ev): -44.8738 -44.8738 -21.5749 -21.5749 -20.9230 -20.9230 -20.9193 -20.9193 2.2286 2.2286 6.3441 6.3441 7.1850 7.1850 7.7066 7.7066 8.3118 8.3118 8.6277 8.6277 10.5201 10.5201 11.3465 11.3465 11.6351 11.6351 13.5619 13.5619 13.8264 13.8264 14.4672 14.4672 15.5139 15.5139 k = 0.2547-0.1471 0.2080 ( 4256 PWs) bands (ev): -44.8738 -44.8738 -21.5750 -21.5750 -20.9233 -20.9233 -20.9193 -20.9193 2.2855 2.2855 6.3176 6.3176 7.1990 7.1990 7.7219 7.7219 8.3132 8.3132 8.6453 8.6453 10.4496 10.4496 11.3154 11.3154 11.6069 11.6069 13.5346 13.5346 13.8021 13.8021 14.4620 14.4620 15.4392 15.4392 k = 0.2642-0.1525 0.2157 ( 4248 PWs) bands (ev): -44.8737 -44.8737 -21.5751 -21.5751 -20.9236 -20.9236 -20.9194 -20.9194 2.3428 2.3428 6.2928 6.2928 7.2129 7.2129 7.7376 7.7376 8.3141 8.3141 8.6634 8.6634 10.3785 10.3785 11.2855 11.2855 11.5795 11.5795 13.5070 13.5070 13.7772 13.7772 14.4565 14.4565 15.3637 15.3637 k = 0.2736-0.1580 0.2234 ( 4248 PWs) bands (ev): -44.8737 -44.8737 -21.5751 -21.5751 -20.9238 -20.9238 -20.9195 -20.9195 2.4004 2.4004 6.2700 6.2700 7.2266 7.2266 7.7533 7.7533 8.3147 8.3147 8.6821 8.6821 10.3068 10.3068 11.2569 11.2569 11.5531 11.5531 13.4792 13.4792 13.7518 13.7518 14.4506 14.4506 15.2876 15.2876 k = 0.2830-0.1634 0.2311 ( 4248 PWs) bands (ev): -44.8736 -44.8736 -21.5752 -21.5752 -20.9241 -20.9241 -20.9195 -20.9195 2.4578 2.4578 6.2493 6.2493 7.2401 7.2401 7.7691 7.7691 8.3150 8.3150 8.7012 8.7012 10.2343 10.2343 11.2296 11.2296 11.5277 11.5277 13.4512 13.4512 13.7260 13.7260 14.4442 14.4442 15.2115 15.2115 k = 0.2925-0.1688 0.2388 ( 4248 PWs) bands (ev): -44.8736 -44.8736 -21.5753 -21.5753 -20.9244 -20.9244 -20.9196 -20.9196 2.5149 2.5149 6.2311 6.2311 7.2534 7.2534 7.7848 7.7848 8.3153 8.3153 8.7205 8.7205 10.1612 10.1612 11.2036 11.2036 11.5034 11.5034 13.4231 13.4231 13.7000 13.7000 14.4372 14.4372 15.1358 15.1358 k = 0.3019-0.1743 0.2465 ( 4256 PWs) bands (ev): -44.8735 -44.8735 -21.5753 -21.5753 -20.9247 -20.9247 -20.9197 -20.9197 2.5715 2.5715 6.2154 6.2154 7.2665 7.2665 7.8001 7.8001 8.3156 8.3156 8.7398 8.7398 10.0874 10.0874 11.1790 11.1790 11.4802 11.4802 13.3950 13.3950 13.6740 13.6740 14.4295 14.4295 15.0609 15.0609 k = 0.3113-0.1797 0.2542 ( 4256 PWs) bands (ev): -44.8735 -44.8735 -21.5754 -21.5754 -20.9249 -20.9249 -20.9197 -20.9197 2.6272 2.6272 6.2025 6.2025 7.2793 7.2793 7.8150 7.8150 8.3161 8.3161 8.7590 8.7590 10.0131 10.0131 11.1557 11.1557 11.4582 11.4582 13.3670 13.3670 13.6479 13.6479 14.4213 14.4213 14.9871 14.9871 k = 0.3208-0.1852 0.2619 ( 4252 PWs) bands (ev): -44.8734 -44.8734 -21.5755 -21.5755 -20.9252 -20.9252 -20.9198 -20.9198 2.6818 2.6818 6.1925 6.1925 7.2921 7.2921 7.8293 7.8293 8.3169 8.3169 8.7779 8.7779 9.9383 9.9383 11.1339 11.1339 11.4374 11.4374 13.3392 13.3392 13.6221 13.6221 14.4124 14.4124 14.9147 14.9147 k = 0.3302-0.1906 0.2696 ( 4228 PWs) bands (ev): -44.8734 -44.8734 -21.5755 -21.5755 -20.9255 -20.9255 -20.9199 -20.9199 2.7351 2.7351 6.1854 6.1854 7.3047 7.3047 7.8428 7.8428 8.3182 8.3182 8.7961 8.7961 9.8632 9.8632 11.1134 11.1134 11.4179 11.4179 13.3116 13.3116 13.5965 13.5965 14.4030 14.4030 14.8441 14.8441 k = 0.3396-0.1961 0.2773 ( 4236 PWs) bands (ev): -44.8733 -44.8733 -21.5756 -21.5756 -20.9257 -20.9257 -20.9199 -20.9199 2.7867 2.7867 6.1813 6.1813 7.3174 7.3174 7.8554 7.8554 8.3200 8.3200 8.8135 8.8135 9.7881 9.7881 11.0943 11.0943 11.3996 11.3996 13.2844 13.2844 13.5715 13.5715 14.3932 14.3932 14.7756 14.7756 k = 0.3491-0.2015 0.2850 ( 4248 PWs) bands (ev): -44.8733 -44.8733 -21.5756 -21.5756 -20.9259 -20.9259 -20.9200 -20.9200 2.8365 2.8365 6.1803 6.1803 7.3301 7.3301 7.8668 7.8668 8.3224 8.3224 8.8297 8.8297 9.7135 9.7135 11.0766 11.0766 11.3825 11.3825 13.2578 13.2578 13.5471 13.5471 14.3829 14.3829 14.7094 14.7094 k = 0.3585-0.2070 0.2927 ( 4256 PWs) bands (ev): -44.8732 -44.8732 -21.5757 -21.5757 -20.9262 -20.9262 -20.9200 -20.9200 2.8841 2.8841 6.1822 6.1822 7.3431 7.3431 7.8770 7.8770 8.3254 8.3254 8.8443 8.8443 9.6398 9.6398 11.0602 11.0602 11.3668 11.3668 13.2318 13.2318 13.5234 13.5234 14.3725 14.3725 14.6458 14.6458 k = 0.3679-0.2124 0.3004 ( 4260 PWs) bands (ev): -44.8732 -44.8732 -21.5757 -21.5757 -20.9264 -20.9264 -20.9201 -20.9201 2.9294 2.9294 6.1870 6.1870 7.3565 7.3565 7.8856 7.8856 8.3291 8.3291 8.8566 8.8566 9.5677 9.5677 11.0453 11.0453 11.3523 11.3523 13.2067 13.2067 13.5007 13.5007 14.3619 14.3619 14.5850 14.5850 k = 0.3774-0.2179 0.3081 ( 4260 PWs) bands (ev): -44.8731 -44.8731 -21.5758 -21.5758 -20.9266 -20.9266 -20.9201 -20.9201 2.9722 2.9722 6.1945 6.1945 7.3704 7.3704 7.8926 7.8926 8.3335 8.3335 8.8662 8.8662 9.4983 9.4983 11.0316 11.0316 11.3391 11.3391 13.1824 13.1824 13.4791 13.4791 14.3513 14.3513 14.5274 14.5274 k = 0.3868-0.2233 0.3158 ( 4260 PWs) bands (ev): -44.8731 -44.8731 -21.5758 -21.5758 -20.9268 -20.9268 -20.9202 -20.9202 3.0122 3.0122 6.2043 6.2043 7.3851 7.3851 7.8976 7.8976 8.3385 8.3385 8.8720 8.8720 9.4326 9.4326 11.0192 11.0192 11.3271 11.3271 13.1592 13.1592 13.4586 13.4586 14.3409 14.3410 14.4731 14.4731 k = 0.3962-0.2288 0.3235 ( 4276 PWs) bands (ev): -44.8731 -44.8731 -21.5759 -21.5759 -20.9269 -20.9269 -20.9202 -20.9202 3.0493 3.0493 6.2163 6.2163 7.4008 7.4008 7.9004 7.9004 8.3441 8.3441 8.8730 8.8730 9.3723 9.3723 11.0081 11.0081 11.3163 11.3163 13.1373 13.1373 13.4395 13.4395 14.3309 14.3309 14.4223 14.4223 k = 0.4057-0.2342 0.3312 ( 4272 PWs) bands (ev): -44.8730 -44.8730 -21.5759 -21.5759 -20.9271 -20.9271 -20.9203 -20.9203 3.0834 3.0834 6.2300 6.2300 7.4177 7.4177 7.9009 7.9009 8.3503 8.3503 8.8680 8.8680 9.3191 9.3191 10.9981 10.9981 11.3066 11.3066 13.1167 13.1167 13.4217 13.4217 14.3212 14.3212 14.3753 14.3753 k = 0.4151-0.2397 0.3389 ( 4272 PWs) bands (ev): -44.8730 -44.8730 -21.5759 -21.5759 -20.9272 -20.9272 -20.9203 -20.9203 3.1143 3.1143 6.2448 6.2448 7.4359 7.4359 7.8988 7.8988 8.3570 8.3570 8.8559 8.8559 9.2746 9.2746 10.9893 10.9893 11.2981 11.2981 13.0976 13.0976 13.4054 13.4054 14.3119 14.3119 14.3323 14.3323 k = 0.4245-0.2451 0.3466 ( 4264 PWs) bands (ev): -44.8730 -44.8730 -21.5760 -21.5760 -20.9274 -20.9274 -20.9203 -20.9203 3.1421 3.1421 6.2603 6.2603 7.4555 7.4555 7.8938 7.8938 8.3643 8.3643 8.8364 8.8364 9.2398 9.2398 10.9817 10.9817 11.2907 11.2907 13.0801 13.0801 13.3907 13.3907 14.2931 14.2931 14.3034 14.3034 k = 0.4340-0.2505 0.3543 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5760 -21.5760 -20.9275 -20.9275 -20.9203 -20.9203 3.1667 3.1667 6.2760 6.2760 7.4767 7.4767 7.8860 7.8860 8.3719 8.3719 8.8104 8.8104 9.2145 9.2145 10.9751 10.9751 11.2842 11.2842 13.0643 13.0643 13.3776 13.3776 14.2586 14.2586 14.2934 14.2934 k = 0.4434-0.2560 0.3620 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5760 -21.5760 -20.9276 -20.9276 -20.9204 -20.9204 3.1880 3.1880 6.2911 6.2911 7.4992 7.4992 7.8752 7.8752 8.3798 8.3798 8.7801 8.7801 9.1974 9.1974 10.9694 10.9694 11.2788 11.2788 13.0505 13.0505 13.3662 13.3662 14.2284 14.2284 14.2708 14.2708 k = 0.4528-0.2614 0.3697 ( 4252 PWs) bands (ev): -44.8729 -44.8729 -21.5760 -21.5760 -20.9277 -20.9277 -20.9204 -20.9204 3.2059 3.2059 6.3051 6.3051 7.5227 7.5227 7.8617 7.8617 8.3879 8.3879 8.7482 8.7482 9.1865 9.1865 10.9648 10.9648 11.2743 11.2743 13.0385 13.0385 13.3564 13.3564 14.2028 14.2028 14.2417 14.2417 k = 0.4623-0.2669 0.3774 ( 4252 PWs) bands (ev): -44.8729 -44.8729 -21.5761 -21.5761 -20.9278 -20.9278 -20.9204 -20.9204 3.2206 3.2206 6.3174 6.3174 7.5467 7.5467 7.8459 7.8459 8.3958 8.3958 8.7176 8.7176 9.1799 9.1799 10.9610 10.9610 11.2707 11.2707 13.0287 13.0287 13.3484 13.3484 14.1819 14.1819 14.2166 14.2167 k = 0.4717-0.2723 0.3851 ( 4256 PWs) bands (ev): -44.8729 -44.8729 -21.5761 -21.5761 -20.9278 -20.9278 -20.9204 -20.9204 3.2321 3.2321 6.3276 6.3276 7.5700 7.5700 7.8291 7.8291 8.4032 8.4032 8.6907 8.6907 9.1762 9.1762 10.9582 10.9582 11.2679 11.2679 13.0209 13.0209 13.3422 13.3422 14.1656 14.1656 14.1967 14.1967 k = 0.4811-0.2778 0.3928 ( 4256 PWs) bands (ev): -44.8729 -44.8729 -21.5761 -21.5761 -20.9279 -20.9279 -20.9204 -20.9204 3.2402 3.2402 6.3352 6.3352 7.5906 7.5906 7.8130 7.8130 8.4094 8.4094 8.6696 8.6696 9.1741 9.1741 10.9562 10.9562 11.2659 11.2659 13.0153 13.0153 13.3377 13.3377 14.1540 14.1540 14.1823 14.1823 k = 0.4906-0.2832 0.4005 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5761 -21.5761 -20.9279 -20.9279 -20.9204 -20.9204 3.2451 3.2451 6.3399 6.3399 7.6055 7.6055 7.8009 7.8009 8.4136 8.4136 8.6561 8.6561 9.1732 9.1732 10.9550 10.9550 11.2648 11.2648 13.0120 13.0120 13.3350 13.3350 14.1471 14.1471 14.1735 14.1735 k = 0.5000-0.2887 0.4082 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5761 -21.5761 -20.9279 -20.9279 -20.9204 -20.9204 3.2467 3.2467 6.3415 6.3415 7.6111 7.6111 7.7962 7.7962 8.4151 8.4151 8.6515 8.6515 9.1729 9.1729 10.9546 10.9546 11.2644 11.2644 13.0108 13.0108 13.3341 13.3341 14.1448 14.1448 14.1706 14.1706 k = 0.5000-0.2887 0.4082 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5761 -21.5761 -20.9279 -20.9279 -20.9204 -20.9204 3.2467 3.2467 6.3415 6.3415 7.6111 7.6111 7.7962 7.7962 8.4151 8.4151 8.6515 8.6515 9.1729 9.1729 10.9546 10.9546 11.2644 11.2644 13.0108 13.0108 13.3341 13.3341 14.1448 14.1448 14.1706 14.1706 k = 0.5000-0.2780 0.4158 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5762 -21.5760 -20.9280 -20.9278 -20.9205 -20.9204 3.2455 3.2483 6.3376 6.3471 7.6028 7.6186 7.7719 7.8202 8.3936 8.4347 8.6314 8.6729 9.1644 9.1803 10.9462 10.9593 11.2577 11.2668 13.0142 13.0143 13.3305 13.3392 14.1420 14.1454 14.1700 14.1702 k = 0.5000-0.2673 0.4234 ( 4252 PWs) bands (ev): -44.8729 -44.8728 -21.5763 -21.5758 -20.9281 -20.9276 -20.9206 -20.9203 3.2446 3.2502 6.3357 6.3546 7.5938 7.6255 7.7472 7.8439 8.3698 8.4527 8.6129 8.6953 9.1551 9.1863 10.9327 10.9612 11.2459 11.2665 13.0242 13.0247 13.3283 13.3456 14.1372 14.1438 14.1680 14.1692 k = 0.5000-0.2566 0.4309 ( 4248 PWs) bands (ev): -44.8729 -44.8728 -21.5765 -21.5757 -20.9283 -20.9275 -20.9208 -20.9202 3.2440 3.2525 6.3355 6.3639 7.5841 7.6316 7.7223 7.8672 8.3434 8.4694 8.5962 8.7187 9.1454 9.1907 10.9126 10.9603 11.2295 11.2656 13.0403 13.0415 13.3274 13.3534 14.1309 14.1402 14.1644 14.1678 k = 0.5000-0.2459 0.4385 ( 4242 PWs) bands (ev): -44.8729 -44.8728 -21.5766 -21.5756 -20.9284 -20.9273 -20.9209 -20.9202 3.2438 3.2551 6.3371 6.3751 7.5737 7.6370 7.6972 7.8900 8.3144 8.4854 8.5813 8.7427 9.1354 9.1932 10.8843 10.9555 11.2103 11.2662 13.0615 13.0641 13.3280 13.3625 14.1230 14.1352 14.1595 14.1659 k = 0.5000-0.2352 0.4460 ( 4242 PWs) bands (ev): -44.8729 -44.8728 -21.5767 -21.5755 -20.9284 -20.9271 -20.9210 -20.9201 3.2439 3.2580 6.3404 6.3882 7.5625 7.6416 7.6720 7.9120 8.2830 8.5008 8.5685 8.7673 9.1257 9.1938 10.8472 10.9450 11.1910 11.2698 13.0871 13.0915 13.3301 13.3729 14.1137 14.1291 14.1535 14.1631 k = 0.5000-0.2245 0.4536 ( 4242 PWs) bands (ev): -44.8730 -44.8728 -21.5768 -21.5753 -20.9285 -20.9269 -20.9211 -20.9201 3.2444 3.2611 6.3455 6.4032 7.5503 7.6456 7.6469 7.9328 8.2496 8.5158 8.5574 8.7925 9.1164 9.1924 10.8015 10.9258 11.1754 11.2770 13.1161 13.1228 13.3336 13.3847 14.1031 14.1225 14.1468 14.1593 k = 0.5000-0.2138 0.4612 ( 4246 PWs) bands (ev): -44.8730 -44.8728 -21.5769 -21.5752 -20.9286 -20.9268 -20.9213 -20.9201 3.2451 3.2645 6.3523 6.4200 7.5368 7.6222 7.6488 7.9517 8.2155 8.5307 8.5481 8.8182 9.1078 9.1890 10.7481 10.8960 11.1664 11.2879 13.1476 13.1571 13.3386 13.3977 14.0913 14.1153 14.1395 14.1545 k = 0.5000-0.2031 0.4687 ( 4250 PWs) bands (ev): -44.8730 -44.8727 -21.5771 -21.5751 -20.9287 -20.9266 -20.9214 -20.9200 3.2461 3.2681 6.3607 6.4387 7.5214 7.5987 7.6514 7.9667 8.1825 8.5403 8.5456 8.8445 9.1002 9.1837 10.6881 10.8554 11.1649 11.3018 13.1809 13.1935 13.3451 13.4120 14.0782 14.1078 14.1318 14.1485 k = 0.5000-0.1925 0.4763 ( 4244 PWs) bands (ev): -44.8730 -44.8727 -21.5772 -21.5750 -20.9287 -20.9264 -20.9216 -20.9200 3.2474 3.2719 6.3707 6.4592 7.5034 7.5771 7.6533 7.9744 8.1544 8.5339 8.5605 8.8715 9.0937 9.1764 10.6230 10.8056 11.1702 11.3181 13.2152 13.2311 13.3531 13.4276 14.0641 14.0999 14.1237 14.1415 k = 0.5000-0.1818 0.4838 ( 4252 PWs) bands (ev): -44.8730 -44.8727 -21.5773 -21.5749 -20.9288 -20.9262 -20.9217 -20.9201 3.2489 3.2758 6.3823 6.4816 7.4823 7.5580 7.6545 7.9693 8.1369 8.5287 8.5756 8.8992 9.0886 9.1675 10.5539 10.7488 11.1805 11.3361 13.2502 13.2694 13.3626 13.4443 14.0488 14.0915 14.1151 14.1335 k = 0.5000-0.1711 0.4914 ( 4254 PWs) bands (ev): -44.8730 -44.8727 -21.5774 -21.5748 -20.9288 -20.9260 -20.9218 -20.9201 3.2505 3.2798 6.3954 6.5058 7.4580 7.5417 7.6551 7.9481 8.1338 8.5245 8.5910 8.9276 9.0851 9.1571 10.4819 10.6870 11.1944 11.3553 13.2852 13.3077 13.3737 13.4621 14.0327 14.0825 14.1061 14.1246 k = 0.5000-0.1604 0.4990 ( 4258 PWs) bands (ev): -44.8730 -44.8727 -21.5775 -21.5747 -20.9288 -20.9258 -20.9220 -20.9201 3.2523 3.2839 6.4099 6.5318 7.4311 7.5276 7.6550 7.9140 8.1421 8.5213 8.6065 8.9568 9.0833 9.1455 10.4080 10.6216 11.2107 11.3752 13.3201 13.3455 13.3865 13.4810 14.0157 14.0727 14.0966 14.1150 k = 0.5000-0.1497 0.5065 ( 4262 PWs) bands (ev): -44.8731 -44.8727 -21.5775 -21.5746 -20.9288 -20.9256 -20.9222 -20.9201 3.2543 3.2880 6.4258 6.5597 7.4022 7.5154 7.6540 7.8722 8.1568 8.5187 8.6223 8.9865 9.0834 9.1330 10.3329 10.5539 11.2285 11.3952 13.3547 13.3815 13.4020 13.5008 13.9979 14.0620 14.0864 14.1047 k = 0.5000-0.1390 0.5141 ( 4266 PWs) bands (ev): -44.8731 -44.8727 -21.5776 -21.5745 -20.9289 -20.9254 -20.9223 -20.9202 3.2563 3.2921 6.4430 6.5893 7.3720 7.5045 7.6518 7.8266 8.1746 8.5169 8.6384 9.0162 9.0855 9.1205 10.2574 10.4847 11.2472 11.4150 13.3887 13.4091 13.4267 13.5214 13.9794 14.0502 14.0755 14.0939 k = 0.5000-0.1283 0.5217 ( 4264 PWs) bands (ev): -44.8731 -44.8727 -21.5777 -21.5744 -20.9289 -20.9252 -20.9224 -20.9203 3.2583 3.2961 6.4613 6.6207 7.3408 7.4946 7.6474 7.7801 8.1938 8.5156 8.6547 9.0437 9.0900 9.1106 10.1820 10.4148 11.2661 11.4343 13.4221 13.4278 13.4606 13.5427 13.9602 14.0372 14.0637 14.0828 k = 0.5000-0.1176 0.5292 ( 4260 PWs) bands (ev): -44.8731 -44.8726 -21.5778 -21.5743 -20.9289 -20.9249 -20.9226 -20.9203 3.2604 3.3000 6.4806 6.6538 7.3092 7.4857 7.6383 7.7365 8.2133 8.5149 8.6713 9.0593 9.0969 9.1130 10.1072 10.3448 11.2848 11.4529 13.4459 13.4549 13.4955 13.5644 13.9405 14.0229 14.0510 14.0715 k = 0.5000-0.1069 0.5368 ( 4260 PWs) bands (ev): -44.8731 -44.8726 -21.5779 -21.5742 -20.9288 -20.9247 -20.9227 -20.9204 3.2624 3.3037 6.5008 6.6887 7.2773 7.4776 7.6180 7.7027 8.2326 8.5145 8.6881 9.0544 9.1064 9.1364 10.0334 10.2751 11.3030 11.4704 13.4647 13.4871 13.5299 13.5863 13.9203 14.0071 14.0373 14.0599 k = 0.5000-0.0962 0.5443 ( 4266 PWs) bands (ev): -44.8731 -44.8726 -21.5779 -21.5742 -20.9288 -20.9245 -20.9229 -20.9205 3.2644 3.3073 6.5216 6.7252 7.2456 7.4703 7.5818 7.6840 8.2510 8.5144 8.7052 9.0406 9.1188 9.1695 9.9611 10.2063 11.3202 11.4867 13.4843 13.5186 13.5635 13.6083 13.8997 13.9901 14.0226 14.0483 k = 0.5000-0.0855 0.5519 ( 4264 PWs) bands (ev): -44.8731 -44.8726 -21.5780 -21.5741 -20.9288 -20.9244 -20.9230 -20.9206 3.2662 3.3105 6.5429 6.7633 7.2145 7.4638 7.5353 7.6753 8.2684 8.5145 8.7226 9.0242 9.1342 9.2061 9.8907 10.1386 11.3362 11.5016 13.5048 13.5495 13.5961 13.6301 13.8788 13.9717 14.0067 14.0365 k = 0.5000-0.0748 0.5595 ( 4256 PWs) bands (ev): -44.8731 -44.8726 -21.5780 -21.5740 -20.9288 -20.9242 -20.9231 -20.9207 3.2680 3.3135 6.5642 6.8030 7.1842 7.4580 7.4846 7.6708 8.2844 8.5148 8.7401 9.0068 9.1527 9.2447 9.8225 10.0726 11.3508 11.5150 13.5260 13.5798 13.6275 13.6513 13.8577 13.9521 13.9898 14.0248 k = 0.5000-0.0642 0.5670 ( 4260 PWs) bands (ev): -44.8731 -44.8726 -21.5781 -21.5740 -20.9288 -20.9240 -20.9232 -20.9207 3.2695 3.3162 6.5852 6.8442 7.1552 7.4323 7.4529 7.6679 8.2987 8.5152 8.7577 8.9888 9.1743 9.2845 9.7569 10.0086 11.3638 11.5268 13.5478 13.6094 13.6577 13.6717 13.8367 13.9314 13.9717 14.0132 k = 0.5000-0.0535 0.5746 ( 4256 PWs) bands (ev): -44.8731 -44.8726 -21.5781 -21.5740 -20.9288 -20.9238 -20.9233 -20.9208 3.2709 3.3185 6.6054 6.8870 7.1283 7.3794 7.4486 7.6660 8.3111 8.5157 8.7754 8.9706 9.1991 9.3252 9.6943 9.9473 11.3751 11.5369 13.5701 13.6381 13.6858 13.6909 13.8164 13.9096 13.9524 14.0021 k = 0.5000-0.0428 0.5821 ( 4252 PWs) bands (ev): -44.8731 -44.8726 -21.5781 -21.5739 -20.9288 -20.9237 -20.9233 -20.9209 3.2721 3.3204 6.6239 6.9311 7.1041 7.3266 7.4451 7.6647 8.3215 8.5162 8.7931 8.9524 9.2266 9.3660 9.6354 9.8895 11.3844 11.5453 13.5929 13.6657 13.7089 13.7102 13.7987 13.8869 13.9322 13.9917 k = 0.5000-0.0321 0.5897 ( 4258 PWs) bands (ev): -44.8731 -44.8726 -21.5782 -21.5739 -20.9287 -20.9236 -20.9234 -20.9210 3.2730 3.3220 6.6401 6.9767 7.0836 7.2742 7.4424 7.6637 8.3297 8.5166 8.8106 8.9345 9.2563 9.4054 9.5810 9.8367 11.3918 11.5518 13.6158 13.6912 13.7248 13.7259 13.7896 13.8634 13.9109 13.9826 k = 0.5000-0.0214 0.5973 ( 4262 PWs) bands (ev): -44.8731 -44.8726 -21.5782 -21.5739 -20.9287 -20.9235 -20.9234 -20.9211 3.2737 3.3231 6.6527 7.0234 7.0678 7.2224 7.4404 7.6630 8.3356 8.5169 8.8272 8.9175 9.2863 9.4409 9.5333 9.7916 11.3971 11.5565 13.6388 13.7118 13.7209 13.7435 13.7977 13.8394 13.8889 13.9753 k = 0.5000-0.0107 0.6048 ( 4256 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9235 -20.9234 -20.9211 3.2741 3.3237 6.6609 7.0577 7.0713 7.1715 7.4392 7.6627 8.3392 8.5171 8.8414 8.9031 9.3120 9.4676 9.4969 9.7592 11.4003 11.5593 13.6615 13.7045 13.7244 13.7640 13.8153 13.8168 13.8666 13.9706 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9235 -20.9234 -20.9211 3.2742 3.3240 6.6637 7.0542 7.1146 7.1271 7.4388 7.6625 8.3404 8.5172 8.8479 8.8965 9.3233 9.4779 9.4820 9.7469 11.4014 11.5603 13.6830 13.6844 13.7283 13.7809 13.7974 13.8325 13.8504 13.9690 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9235 -20.9234 -20.9211 3.2742 3.3240 6.6637 7.0542 7.1146 7.1271 7.4388 7.6625 8.3404 8.5172 8.8479 8.8965 9.3233 9.4779 9.4820 9.7469 11.4014 11.5603 13.6830 13.6844 13.7283 13.7809 13.7974 13.8325 13.8504 13.9690 k = 0.4934 0.0114 0.6124 ( 4251 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9236 -20.9233 -20.9211 3.2739 3.3236 6.6625 7.0526 7.0876 7.1563 7.4395 7.6628 8.3389 8.5162 8.8403 8.8992 9.3236 9.4724 9.4885 9.7565 11.4005 11.5593 13.6649 13.6988 13.7226 13.7728 13.8110 13.8277 13.8621 13.9715 k = 0.4868 0.0228 0.6124 ( 4255 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9237 -20.9232 -20.9211 3.2730 3.3226 6.6592 7.0369 7.0718 7.1895 7.4414 7.6634 8.3345 8.5131 8.8180 8.9082 9.3244 9.4591 9.5061 9.7832 11.3976 11.5561 13.6413 13.7042 13.7164 13.7660 13.8244 13.8348 13.8817 13.9784 k = 0.4803 0.0342 0.6124 ( 4253 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9238 -20.9231 -20.9210 3.2716 3.3209 6.6539 7.0068 7.0734 7.2215 7.4445 7.6643 8.3272 8.5070 8.7865 8.9205 9.3246 9.4401 9.5354 9.8219 11.3927 11.5507 13.6153 13.6849 13.7299 13.7636 13.8298 13.8576 13.9036 13.9888 k = 0.4737 0.0456 0.6124 ( 4251 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9239 -20.9230 -20.9210 3.2699 3.3189 6.6471 6.9752 7.0797 7.2521 7.4484 7.6653 8.3173 8.4970 8.7510 8.9343 9.3237 9.4191 9.5744 9.8685 11.3857 11.5430 13.5887 13.6627 13.7442 13.7652 13.8385 13.8814 13.9270 14.0017 k = 0.4671 0.0570 0.6124 ( 4249 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9240 -20.9230 -20.9209 3.2678 3.3165 6.6391 6.9445 7.0883 7.2814 7.4530 7.6665 8.3050 8.4815 8.7161 8.9488 9.3214 9.3985 9.6206 9.9200 11.3766 11.5329 13.5626 13.6404 13.7585 13.7708 13.8495 13.9055 13.9513 14.0164 k = 0.4605 0.0684 0.6124 ( 4255 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9241 -20.9229 -20.9208 3.2656 3.3138 6.6301 6.9155 7.0988 7.3094 7.4578 7.6679 8.2905 8.4590 8.6855 8.9635 9.3177 9.3797 9.6719 9.9744 11.3653 11.5204 13.5378 13.6186 13.7728 13.7800 13.8620 13.9298 13.9760 14.0325 k = 0.4539 0.0798 0.6124 ( 4257 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9288 -20.9243 -20.9228 -20.9207 3.2632 3.3110 6.6205 6.8883 7.1110 7.3364 7.4624 7.6696 8.2743 8.4287 8.6615 8.9782 9.3126 9.3633 9.7263 10.0305 11.3522 11.5056 13.5145 13.5978 13.7871 13.7923 13.8753 13.9544 14.0003 14.0499 k = 0.4474 0.0912 0.6124 ( 4256 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5740 -20.9288 -20.9244 -20.9228 -20.9206 3.2607 3.3080 6.6107 6.8630 7.1248 7.3624 7.4663 7.6718 8.2568 8.3913 8.6444 8.9927 9.3060 9.3498 9.7824 10.0871 11.3372 11.4885 13.4930 13.5783 13.8013 13.8073 13.8889 13.9793 14.0233 14.0692 k = 0.4408 0.1026 0.6124 ( 4260 PWs) bands (ev): -44.8732 -44.8726 -21.5780 -21.5740 -20.9288 -20.9245 -20.9227 -20.9205 3.2583 3.3051 6.6008 6.8398 7.1400 7.3876 7.4687 7.6750 8.2381 8.3489 8.6329 9.0068 9.2986 9.3390 9.8387 10.1433 11.3208 11.4695 13.4735 13.5603 13.8153 13.8244 13.9023 14.0044 14.0442 14.0908 k = 0.4342 0.1140 0.6124 ( 4260 PWs) bands (ev): -44.8732 -44.8726 -21.5780 -21.5740 -20.9288 -20.9245 -20.9227 -20.9204 3.2559 3.3022 6.5911 6.8187 7.1566 7.4118 7.4690 7.6796 8.2182 8.3045 8.6257 9.0204 9.2908 9.3302 9.8942 10.1983 11.3032 11.4488 13.4559 13.5439 13.8288 13.8430 13.9152 14.0290 14.0633 14.1150 k = 0.4276 0.1253 0.6124 ( 4256 PWs) bands (ev): -44.8732 -44.8726 -21.5780 -21.5740 -20.9288 -20.9246 -20.9226 -20.9203 3.2536 3.2994 6.5819 6.7997 7.1745 7.4349 7.4670 7.6861 8.1954 8.2617 8.6212 9.0333 9.2835 9.3227 9.9479 10.2512 11.2850 11.4268 13.4403 13.5291 13.8414 13.8623 13.9271 14.0514 14.0825 14.1410 k = 0.4211 0.1367 0.6124 ( 4262 PWs) bands (ev): -44.8732 -44.8726 -21.5779 -21.5741 -20.9288 -20.9247 -20.9226 -20.9202 3.2515 3.2969 6.5733 6.7829 7.1935 7.4539 7.4648 7.6951 8.1661 8.2259 8.6186 9.0453 9.2770 9.3161 9.9989 10.3013 11.2668 11.4039 13.4266 13.5160 13.8530 13.8815 13.9380 14.0689 14.1044 14.1680 k = 0.4145 0.1481 0.6124 ( 4260 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9248 -20.9226 -20.9201 3.2496 3.2945 6.5655 6.7683 7.2136 7.4510 7.4799 7.7070 8.1279 8.2010 8.6172 9.0561 9.2717 9.3099 10.0461 10.3476 11.2491 11.3807 13.4149 13.5046 13.8634 13.8998 13.9475 14.0815 14.1291 14.1951 k = 0.4079 0.1595 0.6124 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9248 -20.9225 -20.9201 3.2479 3.2924 6.5587 6.7559 7.2345 7.4398 7.4979 7.7223 8.0845 8.1839 8.6165 9.0657 9.2677 9.3042 10.0886 10.3892 11.2328 11.3580 13.4051 13.4949 13.8725 13.9165 13.9557 14.0906 14.1546 14.2216 k = 0.4013 0.1709 0.6124 ( 4255 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9249 -20.9225 -20.9200 3.2465 3.2907 6.5530 6.7457 7.2560 7.4256 7.5136 7.7413 8.0401 8.1715 8.6162 9.0739 9.2650 9.2990 10.1254 10.4251 11.2186 11.3368 13.3971 13.4869 13.8800 13.9309 13.9624 14.0973 14.1789 14.2465 k = 0.3947 0.1823 0.6124 ( 4257 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9249 -20.9225 -20.9200 3.2454 3.2893 6.5484 6.7378 7.2780 7.4091 7.5262 7.7637 7.9968 8.1623 8.6162 9.0804 9.2634 9.2943 10.1554 10.4544 11.2071 11.3181 13.3910 13.4808 13.8859 13.9426 13.9676 14.1021 14.2005 14.2688 k = 0.3882 0.1937 0.6124 ( 4249 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2446 3.2883 6.5451 6.7322 7.2998 7.3909 7.5354 7.7887 7.9566 8.1560 8.6162 9.0852 9.2627 9.2905 10.1778 10.4761 11.1988 11.3033 13.3866 13.4763 13.8901 13.9511 13.9714 14.1053 14.2177 14.2872 k = 0.3816 0.2051 0.6124 ( 4255 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2441 3.2877 6.5431 6.7288 7.3205 7.3723 7.5409 7.8134 7.9227 8.1522 8.6163 9.0881 9.2626 9.2880 10.1915 10.4894 11.1939 11.2937 13.3840 13.4737 13.8927 13.9564 13.9736 14.1072 14.2289 14.3000 k = 0.3750 0.2165 0.6124 ( 4246 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2439 3.2875 6.5424 6.7277 7.3329 7.3607 7.5427 7.8263 7.9067 8.1510 8.6163 9.0891 9.2626 9.2871 10.1962 10.4939 11.1923 11.2903 13.3831 13.4728 13.8936 13.9581 13.9744 14.1078 14.2328 14.3048 k = 0.3750 0.2165 0.6124 ( 4246 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2439 3.2875 6.5424 6.7277 7.3329 7.3607 7.5427 7.8263 7.9067 8.1510 8.6163 9.0891 9.2626 9.2871 10.1962 10.4939 11.1923 11.2903 13.3831 13.4728 13.8936 13.9581 13.9744 14.1078 14.2328 14.3048 k = 0.3684 0.2127 0.6016 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9224 -20.9199 3.2399 3.2846 6.5643 6.7570 7.2987 7.3331 7.5287 7.8046 7.8794 8.1377 8.6229 9.0782 9.2993 9.3030 10.1771 10.4647 11.2053 11.3051 13.3845 13.4719 13.8945 13.9958 14.0271 14.1229 14.2626 14.3082 k = 0.3618 0.2089 0.5909 ( 4246 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5740 -20.9288 -20.9250 -20.9223 -20.9199 3.2347 3.2802 6.5863 6.7855 7.2616 7.3029 7.5157 7.7871 7.8508 8.1270 8.6313 9.0675 9.3155 9.3347 10.1657 10.4394 11.2196 11.3206 13.3850 13.4698 13.8981 14.0217 14.0711 14.1376 14.2879 14.3125 k = 0.3553 0.2051 0.5801 ( 4261 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5740 -20.9288 -20.9251 -20.9221 -20.9199 3.2280 3.2743 6.6084 6.8125 7.2217 7.2703 7.5045 7.7738 7.8218 8.1186 8.6414 9.0569 9.3243 9.3685 10.1619 10.4183 11.2349 11.3370 13.3847 13.4666 13.9054 14.0400 14.1060 14.1526 14.3075 14.3181 k = 0.3487 0.2013 0.5694 ( 4261 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5740 -20.9287 -20.9252 -20.9220 -20.9198 3.2198 3.2666 6.6301 6.8375 7.1794 7.2358 7.4961 7.7643 7.7931 8.1121 8.6530 9.0466 9.3295 9.4004 10.1654 10.4016 11.2512 11.3541 13.3839 13.4627 13.9167 14.0533 14.1332 14.1693 14.3250 14.3250 k = 0.3421 0.1975 0.5587 ( 4265 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5739 -20.9287 -20.9252 -20.9218 -20.9198 3.2098 3.2569 6.6513 6.8597 7.1353 7.2001 7.4911 7.7583 7.7652 8.1074 8.6660 9.0365 9.3314 9.4301 10.1756 10.3895 11.2685 11.3719 13.3827 13.4582 13.9321 14.0630 14.1546 14.1883 14.3335 14.3429 k = 0.3355 0.1937 0.5479 ( 4277 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5739 -20.9286 -20.9253 -20.9216 -20.9198 3.1979 3.2451 6.6713 6.8786 7.0901 7.1640 7.4901 7.7383 7.7556 8.1043 8.6800 9.0267 9.3308 9.4576 10.1916 10.3821 11.2867 11.3904 13.3815 13.4536 13.9515 14.0699 14.1717 14.2101 14.3437 14.3625 k = 0.3289 0.1899 0.5372 ( 4273 PWs) bands (ev): -44.8733 -44.8727 -21.5779 -21.5739 -20.9285 -20.9254 -20.9214 -20.9198 3.1839 3.2310 6.6898 6.8937 7.0447 7.1286 7.4932 7.7127 7.7559 8.1026 8.6948 9.0172 9.3285 9.4826 10.2127 10.3794 11.3058 11.4096 13.3806 13.4491 13.9747 14.0747 14.1859 14.2345 14.3556 14.3847 k = 0.3224 0.1861 0.5264 ( 4269 PWs) bands (ev): -44.8733 -44.8728 -21.5778 -21.5739 -20.9285 -20.9255 -20.9212 -20.9197 3.1677 3.2145 6.7061 6.9043 6.9999 7.0951 7.5004 7.6883 7.7591 8.1023 8.7097 9.0081 9.3256 9.5052 10.2379 10.3814 11.3257 11.4294 13.3803 13.4450 14.0014 14.0779 14.1982 14.2610 14.3695 14.4099 k = 0.3158 0.1823 0.5157 ( 4269 PWs) bands (ev): -44.8733 -44.8728 -21.5778 -21.5739 -20.9284 -20.9256 -20.9210 -20.9197 3.1492 3.1954 6.7192 6.9088 6.9582 7.0648 7.5113 7.6653 7.7653 8.1032 8.7241 8.9992 9.3231 9.5255 10.2663 10.3878 11.3463 11.4497 13.3809 13.4415 14.0310 14.0798 14.2097 14.2894 14.3852 14.4386 k = 0.3092 0.1785 0.5049 ( 4269 PWs) bands (ev): -44.8733 -44.8728 -21.5778 -21.5738 -20.9283 -20.9256 -20.9208 -20.9196 3.1282 3.1737 6.7282 6.8965 6.9309 7.0391 7.5251 7.6436 7.7747 8.1053 8.7375 8.9906 9.3223 9.5436 10.2971 10.3984 11.3677 11.4706 13.3828 13.4389 14.0623 14.0808 14.2216 14.3192 14.4030 14.4707 k = 0.3026 0.1747 0.4942 ( 4261 PWs) bands (ev): -44.8733 -44.8728 -21.5777 -21.5738 -20.9282 -20.9257 -20.9206 -20.9196 3.1047 3.1492 6.7322 6.8619 6.9244 7.0194 7.5409 7.6233 7.7873 8.1085 8.7489 8.9823 9.3242 9.5600 10.3297 10.4130 11.3897 11.4920 13.3862 13.4373 14.0809 14.0938 14.2357 14.3505 14.4226 14.5064 k = 0.2961 0.1709 0.4835 ( 4261 PWs) bands (ev): -44.8734 -44.8729 -21.5776 -21.5738 -20.9281 -20.9257 -20.9204 -20.9195 3.0785 3.1219 6.7307 6.8240 6.9205 7.0062 7.5573 7.6044 7.8037 8.1126 8.7576 8.9742 9.3300 9.5750 10.3636 10.4313 11.4123 11.5139 13.3912 13.4370 14.0802 14.1227 14.2548 14.3832 14.4443 14.5453 k = 0.2895 0.1671 0.4727 ( 4257 PWs) bands (ev): -44.8734 -44.8729 -21.5776 -21.5739 -20.9279 -20.9258 -20.9203 -20.9194 3.0497 3.0918 6.7243 6.7877 6.9154 6.9995 7.5734 7.5870 7.8239 8.1177 8.7630 8.9664 9.3406 9.5890 10.3984 10.4529 11.4354 11.5362 13.3981 13.4380 14.0789 14.1458 14.2819 14.4174 14.4680 14.5870 k = 0.2829 0.1633 0.4620 ( 4259 PWs) bands (ev): -44.8734 -44.8729 -21.5775 -21.5739 -20.9278 -20.9258 -20.9201 -20.9194 3.0182 3.0588 6.7140 6.7540 6.9089 6.9983 7.5710 7.5883 7.8480 8.1236 8.7644 8.9586 9.3565 9.6026 10.4339 10.4774 11.4590 11.5589 13.4068 13.4405 14.0768 14.1617 14.3183 14.4533 14.4936 14.6311 k = 0.2763 0.1595 0.4512 ( 4259 PWs) bands (ev): -44.8734 -44.8730 -21.5774 -21.5739 -20.9277 -20.9258 -20.9199 -20.9193 2.9841 3.0231 6.7016 6.7231 6.9013 7.0010 7.5565 7.6013 7.8757 8.1303 8.7617 8.9510 9.3782 9.6162 10.4698 10.5047 11.4830 11.5818 13.4175 13.4445 14.0741 14.1714 14.3626 14.4909 14.5212 14.6770 k = 0.2697 0.1557 0.4405 ( 4255 PWs) bands (ev): -44.8735 -44.8730 -21.5773 -21.5739 -20.9275 -20.9257 -20.9197 -20.9192 2.9474 2.9846 6.6884 6.6952 6.8929 7.0061 7.5436 7.6123 7.9064 8.1377 8.7550 8.9434 9.4057 9.6304 10.5060 10.5345 11.5074 11.6051 13.4301 13.4500 14.0708 14.1768 14.4125 14.5303 14.5509 14.7239 k = 0.2632 0.1519 0.4297 ( 4259 PWs) bands (ev): -44.8735 -44.8731 -21.5772 -21.5739 -20.9273 -20.9257 -20.9196 -20.9192 2.9082 2.9436 6.6706 6.6758 6.8841 7.0126 7.5320 7.6213 7.9396 8.1457 8.7444 8.9358 9.4388 9.6457 10.5424 10.5665 11.5321 11.6286 13.4445 13.4570 14.0669 14.1792 14.4659 14.5715 14.5829 14.7713 k = 0.2566 0.1481 0.4190 ( 4259 PWs) bands (ev): -44.8735 -44.8731 -21.5771 -21.5739 -20.9272 -20.9256 -20.9194 -20.9191 2.8665 2.9001 6.6492 6.6646 6.8751 7.0195 7.5219 7.6283 7.9744 8.1542 8.7304 8.9280 9.4772 9.6626 10.5792 10.6006 11.5571 11.6522 13.4607 13.4656 14.0624 14.1797 14.5205 14.6143 14.6181 14.8184 k = 0.2500 0.1443 0.4082 ( 4259 PWs) bands (ev): -44.8735 -44.8731 -21.5770 -21.5739 -20.9270 -20.9256 -20.9193 -20.9190 2.8227 2.8543 6.6311 6.6553 6.8662 7.0264 7.5131 7.6336 8.0100 8.1632 8.7136 8.9200 9.5203 9.6815 10.6163 10.6366 11.5822 11.6760 13.4755 13.4785 14.0575 14.1787 14.5734 14.6582 14.6584 14.8647 k = 0.2434 0.1405 0.3975 ( 4255 PWs) bands (ev): -44.8736 -44.8732 -21.5769 -21.5740 -20.9268 -20.9255 -20.9191 -20.9189 2.7768 2.8064 6.6161 6.6482 6.8575 7.0328 7.5056 7.6374 8.0458 8.1725 8.6944 8.9117 9.5677 9.7030 10.6538 10.6746 11.6075 11.6998 13.4868 13.4978 14.0520 14.1766 14.6208 14.7033 14.7060 14.9097 k = 0.2368 0.1367 0.3868 ( 4263 PWs) bands (ev): -44.8736 -44.8732 -21.5768 -21.5740 -20.9266 -20.9254 -20.9190 -20.9189 2.7290 2.7566 6.6041 6.6435 6.8493 7.0386 7.4991 7.6398 8.0812 8.1820 8.6732 8.9031 9.6190 9.7274 10.6919 10.7143 11.6329 11.7236 13.4994 13.5183 14.0462 14.1735 14.6607 14.7482 14.7623 14.9531 k = 0.2303 0.1329 0.3760 ( 4255 PWs) bands (ev): -44.8736 -44.8733 -21.5767 -21.5740 -20.9263 -20.9252 -20.9189 -20.9188 2.6795 2.7052 6.5950 6.6412 6.8416 7.0437 7.4937 7.6409 8.1156 8.1917 8.6506 8.8940 9.6739 9.7551 10.7307 10.7559 11.6583 11.7473 13.5131 13.5400 14.0400 14.1696 14.6941 14.7917 14.8251 14.9954 k = 0.2237 0.1291 0.3653 ( 4255 PWs) bands (ev): -44.8737 -44.8734 -21.5766 -21.5740 -20.9261 -20.9251 -20.9188 -20.9187 2.6285 2.6523 6.5887 6.6413 6.8346 7.0481 7.4892 7.6410 8.1485 8.2014 8.6268 8.8844 9.7320 9.7865 10.7702 10.7991 11.6836 11.7709 13.5278 13.5626 14.0335 14.1650 14.7225 14.8319 14.8919 15.0374 k = 0.2171 0.1253 0.3545 ( 4263 PWs) bands (ev): -44.8737 -44.8734 -21.5764 -21.5740 -20.9259 -20.9249 -20.9187 -20.9187 2.5764 2.5982 6.5849 6.6437 6.8283 7.0518 7.4855 7.6402 8.1796 8.2109 8.6023 8.8742 9.7930 9.8219 10.8106 10.8440 11.7088 11.7943 13.5433 13.5860 14.0268 14.1600 14.7462 14.8665 14.9614 15.0810 k = 0.2105 0.1215 0.3438 ( 4263 PWs) bands (ev): -44.8738 -44.8735 -21.5763 -21.5741 -20.9256 -20.9248 -20.9186 -20.9186 2.5232 2.5432 6.5834 6.6482 6.8228 7.0549 7.4824 7.6385 8.2086 8.2201 8.5773 8.8633 9.8567 9.8613 10.8520 10.8905 11.7338 11.8175 13.5596 13.6098 14.0201 14.1545 14.7653 14.8932 15.0327 15.1278 k = 0.2039 0.1177 0.3330 ( 4271 PWs) bands (ev): -44.8738 -44.8735 -21.5762 -21.5741 -20.9253 -20.9246 -20.9186 -20.9185 2.4692 2.4875 6.5842 6.6547 6.8181 7.0574 7.4798 7.6360 8.2289 8.2353 8.5521 8.8517 9.9051 9.9228 10.8945 10.9386 11.7586 11.8403 13.5765 13.6341 14.0133 14.1486 14.7795 14.9105 15.1053 15.1791 k = 0.1974 0.1140 0.3223 ( 4271 PWs) bands (ev): -44.8738 -44.8736 -21.5761 -21.5741 -20.9251 -20.9244 -20.9185 -20.9184 2.4148 2.4314 6.5868 6.6629 6.8143 7.0595 7.4778 7.6330 8.2371 8.2595 8.5270 8.8394 9.9532 9.9912 10.9382 10.9882 11.7831 11.8627 13.5937 13.6584 14.0065 14.1425 14.7886 14.9185 15.1789 15.2350 k = 0.1908 0.1102 0.3116 ( 4263 PWs) bands (ev): -44.8739 -44.8736 -21.5759 -21.5741 -20.9248 -20.9241 -20.9185 -20.9184 2.3600 2.3750 6.5912 6.6727 6.8114 7.0612 7.4763 7.6294 8.2447 8.2813 8.5021 8.8263 10.0056 10.0618 10.9830 11.0392 11.8072 11.8847 13.6113 13.6828 14.0000 14.1363 14.7926 14.9180 15.2532 15.2949 k = 0.1842 0.1064 0.3008 ( 4267 PWs) bands (ev): -44.8739 -44.8737 -21.5758 -21.5741 -20.9245 -20.9239 -20.9184 -20.9183 2.3051 2.3187 6.5971 6.6838 6.8094 7.0625 7.4752 7.6254 8.2514 8.3005 8.4778 8.8125 10.0622 10.1343 11.0291 11.0913 11.8308 11.9062 13.6290 13.7071 13.9938 14.1299 14.7918 14.9104 15.3280 15.3579 k = 0.1776 0.1026 0.2901 ( 4263 PWs) bands (ev): -44.8740 -44.8738 -21.5757 -21.5741 -20.9242 -20.9237 -20.9184 -20.9183 2.2504 2.2626 6.6043 6.6960 6.8083 7.0634 7.4746 7.6211 8.2572 8.3173 8.4542 8.7979 10.1229 10.2086 11.0762 11.1446 11.8540 11.9272 13.6467 13.7310 13.9879 14.1236 14.7865 14.8970 15.4028 15.4232 k = 0.1711 0.0988 0.2793 ( 4263 PWs) bands (ev): -44.8740 -44.8738 -21.5756 -21.5741 -20.9239 -20.9234 -20.9183 -20.9182 2.1961 2.2069 6.6126 6.7091 6.8080 7.0639 7.4746 7.6166 8.2618 8.3316 8.4315 8.7826 10.1876 10.2845 11.1245 11.1988 11.8767 11.9476 13.6643 13.7546 13.9826 14.1174 14.7773 14.8793 15.4775 15.4897 k = 0.1645 0.0950 0.2686 ( 4259 PWs) bands (ev): -44.8740 -44.8739 -21.5754 -21.5741 -20.9236 -20.9231 -20.9183 -20.9182 2.1423 2.1519 6.6219 6.7228 6.8085 7.0641 7.4751 7.6121 8.2652 8.3437 8.4101 8.7666 10.2558 10.3619 11.1738 11.2536 11.8988 11.9673 13.6817 13.7776 13.9778 14.1114 14.7649 14.8583 15.5514 15.5569 k = 0.1579 0.0912 0.2578 ( 4269 PWs) bands (ev): -44.8741 -44.8739 -21.5753 -21.5741 -20.9232 -20.9229 -20.9183 -20.9181 2.0893 2.0977 6.6319 6.7370 6.8098 7.0638 7.4762 7.6076 8.2671 8.3537 8.3903 8.7499 10.3274 10.4405 11.2239 11.3089 11.9203 11.9864 13.6987 13.7999 13.9737 14.1057 14.7501 14.8353 15.6239 15.6241 k = 0.1513 0.0874 0.2471 ( 4269 PWs) bands (ev): -44.8741 -44.8740 -21.5752 -21.5741 -20.9229 -20.9226 -20.9182 -20.9181 2.0372 2.0446 6.6426 6.7514 6.8118 7.0630 7.4781 7.6032 8.2674 8.3616 8.3723 8.7326 10.4021 10.5202 11.2748 11.3643 11.9412 12.0048 13.7154 13.8216 13.9704 14.1003 14.7337 14.8111 15.6900 15.6951 k = 0.1447 0.0836 0.2364 ( 4273 PWs) bands (ev): -44.8742 -44.8740 -21.5751 -21.5741 -20.9226 -20.9223 -20.9182 -20.9181 1.9862 1.9926 6.6538 6.7659 6.8145 7.0617 7.4808 7.5991 8.2658 8.3565 8.3678 8.7147 10.4795 10.6007 11.3262 11.4196 11.9614 12.0226 13.7316 13.8424 13.9679 14.0954 14.7163 14.7868 15.7545 15.7638 k = 0.1382 0.0798 0.2256 ( 4275 PWs) bands (ev): -44.8742 -44.8741 -21.5750 -21.5741 -20.9223 -20.9220 -20.9182 -20.9181 1.9364 1.9420 6.6653 6.7803 6.8177 7.0598 7.4843 7.5953 8.2620 8.3432 8.3722 8.6962 10.5592 10.6818 11.3779 11.4745 11.9811 12.0396 13.7475 13.8624 13.9662 14.0910 14.6988 14.7629 15.8167 15.8295 k = 0.1316 0.0760 0.2149 ( 4277 PWs) bands (ev): -44.8742 -44.8742 -21.5749 -21.5741 -20.9220 -20.9218 -20.9182 -20.9181 1.8881 1.8929 6.6772 6.7945 6.8214 7.0572 7.4887 7.5920 8.2563 8.3325 8.3751 8.6773 10.6408 10.7632 11.4298 11.5286 12.0001 12.0560 13.7629 13.8814 13.9654 14.0871 14.6819 14.7402 15.8759 15.8916 k = 0.1250 0.0722 0.2041 ( 4269 PWs) bands (ev): -44.8743 -44.8742 -21.5748 -21.5741 -20.9217 -20.9215 -20.9182 -20.9181 1.8413 1.8454 6.6893 6.8082 6.8255 7.0539 7.4940 7.5892 8.2490 8.3241 8.3766 8.6579 10.7238 10.8445 11.4817 11.5815 12.0186 12.0716 13.7780 13.8994 13.9655 14.0839 14.6660 14.7193 15.9314 15.9495 k = 0.1184 0.0684 0.1934 ( 4275 PWs) bands (ev): -44.8743 -44.8743 -21.5747 -21.5741 -20.9214 -20.9212 -20.9182 -20.9181 1.7961 1.7996 6.7015 6.8214 6.8300 7.0500 7.5002 7.5870 8.2408 8.3175 8.3768 8.6381 10.8078 10.9253 11.5333 11.6331 12.0365 12.0866 13.7928 13.9163 13.9664 14.0813 14.6519 14.7005 15.9825 16.0027 k = 0.1118 0.0646 0.1826 ( 4281 PWs) bands (ev): -44.8744 -44.8743 -21.5746 -21.5741 -20.9211 -20.9209 -20.9181 -20.9181 1.7528 1.7558 6.7138 6.8339 6.8346 7.0454 7.5072 7.5854 8.2325 8.3120 8.3758 8.6181 10.8923 11.0052 11.5846 11.6829 12.0540 12.1010 13.8074 13.9321 13.9681 14.0794 14.6398 14.6844 16.0289 16.0506 k = 0.1053 0.0608 0.1719 ( 4281 PWs) bands (ev): -44.8744 -44.8744 -21.5745 -21.5741 -20.9208 -20.9207 -20.9181 -20.9181 1.7114 1.7139 6.7261 6.8394 6.8457 7.0400 7.5150 7.5845 8.2245 8.3072 8.3739 8.5977 10.9766 11.0836 11.6354 11.7308 12.0711 12.1147 13.8220 13.9468 13.9705 14.0782 14.6304 14.6711 16.0700 16.0931 k = 0.0987 0.0570 0.1612 ( 4269 PWs) bands (ev): -44.8744 -44.8744 -21.5744 -21.5741 -20.9205 -20.9204 -20.9181 -20.9181 1.6721 1.6741 6.7384 6.8443 6.8567 7.0341 7.5233 7.5843 8.2175 8.3028 8.3710 8.5771 11.0600 11.1598 11.6857 11.7766 12.0878 12.1279 13.8366 13.9604 13.9735 14.0776 14.6237 14.6610 16.1057 16.1298 k = 0.0921 0.0532 0.1504 ( 4271 PWs) bands (ev): -44.8745 -44.8744 -21.5743 -21.5740 -20.9202 -20.9201 -20.9181 -20.9181 1.6348 1.6364 6.7507 6.8493 6.8667 7.0275 7.5322 7.5847 8.2116 8.2987 8.3673 8.5563 11.1419 11.2333 11.7355 11.8202 12.1041 12.1405 13.8513 13.9728 13.9771 14.0775 14.6202 14.6541 16.1358 16.1608 k = 0.0855 0.0494 0.1397 ( 4263 PWs) bands (ev): -44.8745 -44.8745 -21.5742 -21.5740 -20.9200 -20.9199 -20.9181 -20.9181 1.5998 1.6010 6.7630 6.8542 6.8758 7.0204 7.5414 7.5859 8.2070 8.2948 8.3629 8.5355 11.2212 11.3032 11.7847 11.8619 12.1201 12.1525 13.8663 13.9811 13.9842 14.0779 14.6199 14.6505 16.1605 16.1860 k = 0.0789 0.0456 0.1289 ( 4263 PWs) bands (ev): -44.8746 -44.8745 -21.5742 -21.5740 -20.9197 -20.9197 -20.9181 -20.9181 1.5670 1.5680 6.7752 6.8590 6.8839 7.0129 7.5507 7.5876 8.2040 8.2911 8.3579 8.5146 11.2973 11.3688 11.8336 11.9017 12.1355 12.1640 13.8814 13.9855 13.9945 14.0784 14.6228 14.6501 16.1799 16.2058 k = 0.0724 0.0418 0.1182 ( 4267 PWs) bands (ev): -44.8746 -44.8746 -21.5741 -21.5740 -20.9195 -20.9194 -20.9181 -20.9181 1.5366 1.5374 6.7872 6.8637 6.8910 7.0050 7.5600 7.5898 8.2025 8.2876 8.3523 8.4937 11.3689 11.4294 11.8821 11.9400 12.1505 12.1748 13.8968 13.9903 14.0039 14.0790 14.6289 14.6529 16.1945 16.2203 k = 0.0658 0.0380 0.1074 ( 4277 PWs) bands (ev): -44.8746 -44.8746 -21.5741 -21.5739 -20.9193 -20.9192 -20.9181 -20.9181 1.5086 1.5092 6.7991 6.8684 6.8971 6.9967 7.5691 7.5926 8.2026 8.2845 8.3464 8.4730 11.4350 11.4842 11.9302 11.9774 12.1646 12.1851 13.9122 13.9953 14.0123 14.0793 14.6380 14.6586 16.2047 16.2302 k = 0.0592 0.0342 0.0967 ( 4281 PWs) bands (ev): -44.8746 -44.8746 -21.5740 -21.5739 -20.9191 -20.9190 -20.9181 -20.9181 1.4831 1.4835 6.8109 6.8729 6.9021 6.9882 7.5779 7.5957 8.2043 8.2818 8.3402 8.4523 11.4949 11.5330 11.9775 12.0140 12.1780 12.1946 13.9276 14.0005 14.0198 14.0793 14.6498 14.6669 16.2112 16.2357 k = 0.0526 0.0304 0.0859 ( 4275 PWs) bands (ev): -44.8747 -44.8747 -21.5740 -21.5739 -20.9189 -20.9189 -20.9182 -20.9181 1.4602 1.4604 6.8224 6.8773 6.9060 6.9796 7.5860 7.5990 8.2076 8.2796 8.3337 8.4320 11.5475 11.5756 12.0236 12.0502 12.1902 12.2034 13.9429 14.0058 14.0264 14.0788 14.6637 14.6773 16.2145 16.2374 k = 0.0461 0.0266 0.0752 ( 4275 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9187 -20.9187 -20.9182 -20.9181 1.4398 1.4400 6.8337 6.8815 6.9090 6.9708 7.5935 7.6025 8.2126 8.2780 8.3272 8.4119 11.5926 11.6120 12.0676 12.0856 12.2012 12.2114 13.9579 14.0113 14.0321 14.0775 14.6791 14.6895 16.2154 16.2357 k = 0.0395 0.0228 0.0645 ( 4281 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9186 -20.9186 -20.9182 -20.9181 1.4221 1.4222 6.8449 6.8856 6.9110 6.9618 7.6002 7.6060 8.2191 8.2770 8.3206 8.3922 11.6301 11.6424 12.1087 12.1199 12.2108 12.2184 13.9724 14.0166 14.0368 14.0754 14.6954 14.7028 16.2145 16.2313 k = 0.0329 0.0190 0.0537 ( 4281 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9185 -20.9184 -20.9182 -20.9181 1.4070 1.4071 6.8557 6.8896 6.9121 6.9528 7.6059 7.6093 8.2271 8.2767 8.3142 8.3730 11.6602 11.6674 12.1458 12.1520 12.2190 12.2245 13.9862 14.0219 14.0405 14.0724 14.7116 14.7163 16.2122 16.2249 k = 0.0263 0.0152 0.0430 ( 4281 PWs) bands (ev): -44.8747 -44.8747 -21.5738 -21.5738 -20.9184 -20.9183 -20.9182 -20.9182 1.3946 1.3946 6.8663 6.8935 6.9123 6.9437 7.6106 7.6124 8.2366 8.2773 8.3080 8.3544 11.6835 11.6872 12.1778 12.1806 12.2258 12.2296 13.9993 14.0270 14.0431 14.0684 14.7266 14.7293 16.2092 16.2175 k = 0.0197 0.0114 0.0322 ( 4281 PWs) bands (ev): -44.8747 -44.8747 -21.5738 -21.5738 -20.9183 -20.9183 -20.9182 -20.9182 1.3850 1.3850 6.8767 6.8971 6.9118 6.9346 7.6142 7.6150 8.2474 8.2786 8.3021 8.3364 11.7007 11.7023 12.2038 12.2047 12.2311 12.2336 14.0115 14.0317 14.0445 14.0634 14.7396 14.7408 16.2058 16.2105 k = 0.0132 0.0076 0.0215 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3781 1.3781 6.8868 6.9005 6.9106 6.9253 7.6167 7.6170 8.2595 8.2807 8.2966 8.3192 11.7124 11.7129 12.2228 12.2229 12.2349 12.2364 14.0228 14.0359 14.0448 14.0574 14.7496 14.7500 16.2027 16.2049 k = 0.0066 0.0038 0.0107 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3739 1.3739 6.8967 6.9036 6.9088 6.9159 7.6182 7.6183 8.2728 8.2836 8.2916 8.3028 11.7192 11.7192 12.2343 12.2344 12.2373 12.2379 14.0330 14.0395 14.0441 14.0504 14.7559 14.7559 16.2012 16.2055 k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3725 1.3725 6.9064 6.9064 6.9064 6.9064 7.6187 7.6187 8.2873 8.2873 8.2873 8.2873 11.7213 11.7213 12.2383 12.2383 12.2383 12.2383 14.0422 14.0422 14.0422 14.0422 14.7580 14.7580 16.1998 16.1998 k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3725 1.3725 6.9064 6.9064 6.9064 6.9064 7.6187 7.6187 8.2873 8.2873 8.2873 8.2873 11.7213 11.7213 12.2383 12.2383 12.2383 12.2383 14.0422 14.0422 14.0422 14.0422 14.7580 14.7580 16.1998 16.1998 k = 0.0109 0.0063 0.0044 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3739 1.3739 6.8963 6.9062 6.9062 6.9164 7.6182 7.6182 8.2722 8.2876 8.2876 8.3035 11.7191 11.7191 12.2341 12.2341 12.2374 12.2381 14.0326 14.0417 14.0417 14.0507 14.7558 14.7558 16.2016 16.2048 k = 0.0217 0.0126 0.0089 ( 4279 PWs) bands (ev): -44.8748 -44.8748 -21.5738 -21.5738 -20.9182 -20.9182 -20.9182 -20.9182 1.3782 1.3782 6.8861 6.9055 6.9055 6.9261 7.6168 7.6168 8.2582 8.2886 8.2886 8.3207 11.7124 11.7124 12.2218 12.2218 12.2355 12.2370 14.0220 14.0403 14.0403 14.0581 14.7496 14.7496 16.2042 16.2059 k = 0.0326 0.0188 0.0133 ( 4279 PWs) bands (ev): -44.8747 -44.8747 -21.5738 -21.5738 -20.9183 -20.9183 -20.9182 -20.9182 1.3853 1.3853 6.8758 6.9043 6.9043 6.9356 7.6144 7.6144 8.2454 8.2903 8.2903 8.3388 11.7008 11.7008 12.2020 12.2020 12.2326 12.2350 14.0104 14.0381 14.0381 14.0643 14.7399 14.7399 16.2102 16.2128 k = 0.0435 0.0251 0.0177 ( 4282 PWs) bands (ev): -44.8747 -44.8747 -21.5738 -21.5738 -20.9184 -20.9184 -20.9182 -20.9181 1.3951 1.3951 6.8656 6.9028 6.9028 6.9447 7.6112 7.6112 8.2339 8.2926 8.2926 8.3578 11.6838 11.6838 12.1757 12.1757 12.2286 12.2320 13.9981 14.0350 14.0350 14.0693 14.7274 14.7274 16.2187 16.2222 k = 0.0543 0.0314 0.0222 ( 4282 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9185 -20.9185 -20.9181 -20.9181 1.4078 1.4078 6.8555 6.9007 6.9007 6.9534 7.6071 7.6071 8.2238 8.2954 8.2954 8.3774 11.6605 11.6605 12.1443 12.1443 12.2235 12.2282 13.9851 14.0311 14.0311 14.0732 14.7131 14.7131 16.2296 16.2340 k = 0.0652 0.0377 0.0266 ( 4282 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9186 -20.9186 -20.9181 -20.9181 1.4233 1.4233 6.8455 6.8982 6.8982 6.9616 7.6023 7.6023 8.2151 8.2987 8.2987 8.3978 11.6300 11.6300 12.1095 12.1095 12.2173 12.2236 13.9716 14.0267 14.0267 14.0759 14.6978 14.6978 16.2429 16.2481 k = 0.0761 0.0439 0.0311 ( 4276 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9188 -20.9188 -20.9181 -20.9181 1.4415 1.4415 6.8358 6.8953 6.8953 6.9692 7.5967 7.5967 8.2078 8.3025 8.3025 8.4187 11.5912 11.5912 12.0732 12.0732 12.2100 12.2181 13.9576 14.0218 14.0218 14.0776 14.6821 14.6821 16.2582 16.2643 k = 0.0870 0.0502 0.0355 ( 4273 PWs) bands (ev): -44.8747 -44.8747 -21.5739 -21.5739 -20.9189 -20.9189 -20.9181 -20.9181 1.4623 1.4623 6.8263 6.8920 6.8920 6.9763 7.5905 7.5905 8.2020 8.3066 8.3066 8.4400 11.5431 11.5431 12.0372 12.0372 12.2017 12.2119 13.9435 14.0165 14.0165 14.0782 14.6667 14.6667 16.2755 16.2825 k = 0.0978 0.0565 0.0399 ( 4267 PWs) bands (ev): -44.8746 -44.8746 -21.5740 -21.5740 -20.9191 -20.9191 -20.9181 -20.9181 1.4859 1.4859 6.8171 6.8882 6.8882 6.9828 7.5838 7.5838 8.1977 8.3109 8.3109 8.4617 11.4853 11.4853 12.0030 12.0030 12.1923 12.2049 13.9294 14.0109 14.0109 14.0780 14.6519 14.6519 16.2946 16.3025 k = 0.1087 0.0628 0.0444 ( 4264 PWs) bands (ev): -44.8746 -44.8746 -21.5740 -21.5740 -20.9193 -20.9193 -20.9181 -20.9180 1.5120 1.5120 6.8083 6.8840 6.8840 6.9886 7.5767 7.5767 8.1949 8.3155 8.3155 8.4836 11.4178 11.4178 11.9714 11.9714 12.1818 12.1973 13.9153 14.0052 14.0052 14.0769 14.6378 14.6378 16.3154 16.3240 k = 0.1196 0.0690 0.0488 ( 4276 PWs) bands (ev): -44.8746 -44.8746 -21.5740 -21.5740 -20.9196 -20.9196 -20.9180 -20.9180 1.5407 1.5407 6.7999 6.8795 6.8795 6.9937 7.5693 7.5693 8.1937 8.3200 8.3200 8.5057 11.3412 11.3412 11.9428 11.9428 12.1703 12.1890 13.9015 13.9994 13.9994 14.0752 14.6247 14.6247 16.3377 16.3469 k = 0.1304 0.0753 0.0532 ( 4282 PWs) bands (ev): -44.8745 -44.8745 -21.5741 -21.5741 -20.9198 -20.9198 -20.9180 -20.9180 1.5719 1.5719 6.7919 6.8745 6.8745 6.9981 7.5616 7.5616 8.1940 8.3245 8.3245 8.5279 11.2567 11.2567 11.9171 11.9171 12.1578 12.1801 13.8881 13.9937 13.9937 14.0728 14.6124 14.6124 16.3613 16.3710 k = 0.1413 0.0816 0.0577 ( 4282 PWs) bands (ev): -44.8745 -44.8745 -21.5741 -21.5741 -20.9201 -20.9201 -20.9180 -20.9179 1.6054 1.6054 6.7843 6.8692 6.8692 7.0018 7.5538 7.5538 8.1958 8.3288 8.3288 8.5500 11.1653 11.1653 11.8938 11.8938 12.1444 12.1706 13.8752 13.9879 13.9879 14.0699 14.6009 14.6009 16.3922 16.3968 k = 0.1522 0.0879 0.0621 ( 4276 PWs) bands (ev): -44.8745 -44.8745 -21.5742 -21.5742 -20.9204 -20.9204 -20.9180 -20.9179 1.6414 1.6414 6.7773 6.8634 6.8634 7.0048 7.5460 7.5460 8.1990 8.3328 8.3328 8.5720 11.0685 11.0685 11.8727 11.8727 12.1302 12.1606 13.8630 13.9823 13.9823 14.0665 14.5901 14.5901 16.4115 16.4216 k = 0.1630 0.0941 0.0666 ( 4282 PWs) bands (ev): -44.8744 -44.8744 -21.5742 -21.5742 -20.9207 -20.9207 -20.9179 -20.9179 1.6795 1.6795 6.7708 6.8574 6.8574 7.0070 7.5382 7.5382 8.2037 8.3364 8.3364 8.5937 10.9673 10.9673 11.8534 11.8534 12.1152 12.1502 13.8515 13.9769 13.9769 14.0629 14.5799 14.5799 16.4377 16.4481 k = 0.1739 0.1004 0.0710 ( 4273 PWs) bands (ev): -44.8744 -44.8744 -21.5743 -21.5743 -20.9210 -20.9210 -20.9179 -20.9178 1.7199 1.7199 6.7649 6.8509 6.8509 7.0085 7.5307 7.5307 8.2099 8.3394 8.3394 8.6150 10.8629 10.8629 11.8356 11.8356 12.0995 12.1393 13.8409 13.9717 13.9717 14.0590 14.5700 14.5700 16.4732 16.4757 k = 0.1848 0.1067 0.0754 ( 4273 PWs) bands (ev): -44.8743 -44.8743 -21.5743 -21.5743 -20.9213 -20.9213 -20.9179 -20.9178 1.7623 1.7623 6.7595 6.8442 6.8442 7.0093 7.5234 7.5234 8.2173 8.3416 8.3416 8.6359 10.7561 10.7561 11.8191 11.8191 12.0832 12.1280 13.8313 13.9666 13.9666 14.0549 14.5603 14.5603 16.4972 16.4975 k = 0.1957 0.1130 0.0799 ( 4285 PWs) bands (ev): -44.8743 -44.8743 -21.5744 -21.5744 -20.9216 -20.9216 -20.9178 -20.9178 1.8066 1.8066 6.7548 6.8371 6.8371 7.0094 7.5165 7.5165 8.2261 8.3430 8.3430 8.6562 10.6478 10.6478 11.8037 11.8037 12.0665 12.1164 13.8226 13.9618 13.9618 14.0507 14.5506 14.5506 16.5171 16.5172 k = 0.2065 0.1192 0.0843 ( 4285 PWs) bands (ev): -44.8742 -44.8742 -21.5744 -21.5744 -20.9219 -20.9219 -20.9178 -20.9177 1.8528 1.8528 6.7506 6.8297 6.8297 7.0088 7.5100 7.5100 8.2361 8.3434 8.3434 8.6758 10.5388 10.5388 11.7895 11.7895 12.0494 12.1045 13.8149 13.9572 13.9572 14.0465 14.5407 14.5407 16.5333 16.5333 k = 0.2174 0.1255 0.0887 ( 4261 PWs) bands (ev): -44.8742 -44.8742 -21.5745 -21.5745 -20.9223 -20.9223 -20.9178 -20.9177 1.9006 1.9006 6.7471 6.8219 6.8219 7.0076 7.5041 7.5041 8.2472 8.3426 8.3426 8.6946 10.4298 10.4298 11.7763 11.7763 12.0321 12.0924 13.8083 13.9529 13.9529 14.0424 14.5303 14.5303 16.5373 16.5374 k = 0.2283 0.1318 0.0932 ( 4266 PWs) bands (ev): -44.8741 -44.8741 -21.5746 -21.5746 -20.9226 -20.9226 -20.9177 -20.9177 1.9500 1.9500 6.7442 6.8139 6.8139 7.0058 7.4987 7.4987 8.2594 8.3405 8.3405 8.7125 10.3214 10.3214 11.7641 11.7641 12.0148 12.0801 13.8028 13.9488 13.9488 14.0382 14.5192 14.5192 16.4985 16.4985 k = 0.2391 0.1381 0.0976 ( 4269 PWs) bands (ev): -44.8741 -44.8741 -21.5746 -21.5746 -20.9230 -20.9230 -20.9177 -20.9176 2.0008 2.0008 6.7419 6.8056 6.8056 7.0035 7.4939 7.4939 8.2726 8.3369 8.3369 8.7294 10.2142 10.2142 11.7529 11.7529 11.9974 12.0676 13.7984 13.9449 13.9449 14.0341 14.5073 14.5073 16.4200 16.4200 k = 0.2500 0.1443 0.1021 ( 4263 PWs) bands (ev): -44.8741 -44.8741 -21.5747 -21.5747 -20.9233 -20.9233 -20.9176 -20.9176 2.0528 2.0528 6.7403 6.7971 6.7971 7.0006 7.4899 7.4899 8.2868 8.3316 8.3316 8.7452 10.1088 10.1088 11.7426 11.7426 11.9802 12.0550 13.7951 13.9412 13.9412 14.0302 14.4943 14.4943 16.3303 16.3303 k = 0.2609 0.1506 0.1065 ( 4263 PWs) bands (ev): -44.8740 -44.8740 -21.5747 -21.5747 -20.9237 -20.9237 -20.9176 -20.9175 2.1058 2.1058 6.7393 6.7883 6.7883 6.9972 7.4865 7.4865 8.3018 8.3245 8.3245 8.7598 10.0057 10.0057 11.7334 11.7334 11.9634 12.0424 13.7928 13.9377 13.9377 14.0263 14.4799 14.4799 16.2378 16.2378 k = 0.2717 0.1569 0.1109 ( 4263 PWs) bands (ev): -44.8740 -44.8740 -21.5748 -21.5748 -20.9240 -20.9240 -20.9176 -20.9175 2.1597 2.1597 6.7389 6.7792 6.7792 6.9933 7.4839 7.4839 8.3154 8.3154 8.3176 8.7732 9.9056 9.9056 11.7252 11.7252 11.9470 12.0298 13.7916 13.9345 13.9345 14.0225 14.4639 14.4639 16.1453 16.1453 k = 0.2826 0.1632 0.1154 ( 4251 PWs) bands (ev): -44.8739 -44.8739 -21.5748 -21.5748 -20.9244 -20.9244 -20.9175 -20.9175 2.2143 2.2143 6.7392 6.7700 6.7700 6.9889 7.4820 7.4820 8.3040 8.3041 8.3341 8.7852 9.8088 9.8088 11.7179 11.7179 11.9311 12.0172 13.7915 13.9314 13.9314 14.0188 14.4462 14.4462 16.0548 16.0548 k = 0.2935 0.1694 0.1198 ( 4257 PWs) bands (ev): -44.8739 -44.8739 -21.5749 -21.5749 -20.9247 -20.9247 -20.9175 -20.9174 2.2692 2.2692 6.7400 6.7606 6.7606 6.9842 7.4809 7.4809 8.2904 8.2904 8.3513 8.7958 9.7160 9.7160 11.7117 11.7117 11.9159 12.0047 13.7923 13.9285 13.9285 14.0152 14.4266 14.4266 15.9674 15.9674 k = 0.3043 0.1757 0.1242 ( 4257 PWs) bands (ev): -44.8738 -44.8738 -21.5750 -21.5750 -20.9250 -20.9250 -20.9174 -20.9174 2.3243 2.3243 6.7415 6.7510 6.7510 6.9790 7.4806 7.4806 8.2742 8.2742 8.3690 8.8049 9.6276 9.6276 11.7063 11.7063 11.9015 11.9923 13.7940 13.9257 13.9257 14.0116 14.4049 14.4049 15.8842 15.8842 k = 0.3152 0.1820 0.1287 ( 4272 PWs) bands (ev): -44.8738 -44.8738 -21.5750 -21.5750 -20.9253 -20.9253 -20.9174 -20.9174 2.3793 2.3793 6.7413 6.7413 6.7436 6.9735 7.4811 7.4811 8.2554 8.2554 8.3873 8.8125 9.5441 9.5441 11.7020 11.7020 11.8880 11.9800 13.7967 13.9231 13.9231 14.0081 14.3811 14.3811 15.8060 15.8060 k = 0.3261 0.1883 0.1331 ( 4272 PWs) bands (ev): -44.8737 -44.8737 -21.5751 -21.5751 -20.9257 -20.9257 -20.9174 -20.9173 2.4339 2.4339 6.7315 6.7315 6.7462 6.9676 7.4824 7.4824 8.2339 8.2339 8.4059 8.8185 9.4658 9.4658 11.6985 11.6985 11.8754 11.9680 13.8002 13.9207 13.9207 14.0045 14.3552 14.3552 15.7333 15.7333 k = 0.3370 0.1945 0.1376 ( 4272 PWs) bands (ev): -44.8737 -44.8737 -21.5751 -21.5751 -20.9260 -20.9260 -20.9173 -20.9173 2.4878 2.4878 6.7216 6.7216 6.7494 6.9614 7.4844 7.4844 8.2098 8.2098 8.4250 8.8229 9.3931 9.3931 11.6958 11.6958 11.8639 11.9561 13.8045 13.9183 13.9183 14.0009 14.3274 14.3274 15.6664 15.6664 k = 0.3478 0.2008 0.1420 ( 4272 PWs) bands (ev): -44.8736 -44.8736 -21.5752 -21.5752 -20.9262 -20.9262 -20.9173 -20.9173 2.5407 2.5407 6.7117 6.7117 6.7531 6.9550 7.4872 7.4872 8.1831 8.1831 8.4443 8.8257 9.3263 9.3263 11.6939 11.6939 11.8535 11.9445 13.8095 13.9161 13.9161 13.9972 14.2978 14.2978 15.6057 15.6057 k = 0.3587 0.2071 0.1464 ( 4257 PWs) bands (ev): -44.8736 -44.8736 -21.5752 -21.5752 -20.9265 -20.9265 -20.9173 -20.9172 2.5923 2.5923 6.7019 6.7019 6.7574 6.9482 7.4907 7.4907 8.1541 8.1541 8.4639 8.8268 9.2655 9.2655 11.6927 11.6927 11.8441 11.9332 13.8151 13.9141 13.9141 13.9934 14.2668 14.2668 15.5511 15.5511 k = 0.3696 0.2134 0.1509 ( 4260 PWs) bands (ev): -44.8736 -44.8736 -21.5752 -21.5752 -20.9268 -20.9268 -20.9173 -20.9172 2.6423 2.6423 6.6921 6.6921 6.7621 6.9412 7.4950 7.4950 8.1231 8.1231 8.4837 8.8264 9.2107 9.2107 11.6922 11.6922 11.8360 11.9222 13.8214 13.9121 13.9121 13.9894 14.2348 14.2348 15.5024 15.5024 k = 0.3804 0.2196 0.1553 ( 4260 PWs) bands (ev): -44.8735 -44.8735 -21.5753 -21.5753 -20.9270 -20.9270 -20.9172 -20.9172 2.6902 2.6902 6.6825 6.6825 6.7673 6.9340 7.4999 7.4999 8.0905 8.0905 8.5036 8.8243 9.1619 9.1619 11.6922 11.6922 11.8290 11.9115 13.8282 13.9103 13.9103 13.9852 14.2024 14.2024 15.4596 15.4596 k = 0.3913 0.2259 0.1597 ( 4248 PWs) bands (ev): -44.8735 -44.8735 -21.5753 -21.5753 -20.9272 -20.9272 -20.9172 -20.9172 2.7356 2.7356 6.6731 6.6731 6.7729 6.9266 7.5056 7.5056 8.0570 8.0570 8.5235 8.8207 9.1187 9.1187 11.6926 11.6926 11.8232 11.9012 13.8355 13.9086 13.9086 13.9808 14.1702 14.1702 15.4223 15.4223 k = 0.4022 0.2322 0.1642 ( 4254 PWs) bands (ev): -44.8735 -44.8735 -21.5754 -21.5754 -20.9274 -20.9274 -20.9172 -20.9171 2.7783 2.7783 6.6641 6.6641 6.7789 6.9189 7.5119 7.5119 8.0230 8.0230 8.5434 8.8155 9.0811 9.0811 11.6933 11.6933 11.8186 11.8913 13.8431 13.9070 13.9070 13.9760 14.1388 14.1388 15.3900 15.3900 k = 0.4130 0.2385 0.1686 ( 4257 PWs) bands (ev): -44.8735 -44.8735 -21.5754 -21.5754 -20.9276 -20.9276 -20.9171 -20.9171 2.8178 2.8178 6.6554 6.6554 6.7853 6.9111 7.5187 7.5187 7.9893 7.9893 8.5633 8.8088 9.0486 9.0486 11.6943 11.6943 11.8151 11.8818 13.8511 13.9056 13.9056 13.9710 14.1089 14.1089 15.3624 15.3624 k = 0.4239 0.2447 0.1731 ( 4257 PWs) bands (ev): -44.8734 -44.8734 -21.5754 -21.5754 -20.9278 -20.9278 -20.9171 -20.9171 2.8538 2.8538 6.6474 6.6474 6.7920 6.9032 7.5261 7.5261 7.9567 7.9567 8.5830 8.8008 9.0209 9.0209 11.6955 11.6955 11.8128 11.8727 13.8593 13.9043 13.9043 13.9656 14.0809 14.0809 15.3391 15.3391 k = 0.4348 0.2510 0.1775 ( 4257 PWs) bands (ev): -44.8734 -44.8734 -21.5754 -21.5754 -20.9279 -20.9279 -20.9171 -20.9171 2.8858 2.8858 6.6401 6.6401 6.7990 6.8951 7.5337 7.5337 7.9258 7.9258 8.6025 8.7913 8.9976 8.9976 11.6967 11.6967 11.8115 11.8641 13.8677 13.9031 13.9031 13.9598 14.0555 14.0555 15.3197 15.3197 k = 0.4457 0.2573 0.1819 ( 4263 PWs) bands (ev): -44.8734 -44.8734 -21.5755 -21.5755 -20.9281 -20.9281 -20.9171 -20.9171 2.9136 2.9136 6.6335 6.6335 6.8063 6.8870 7.5415 7.5415 7.8974 7.8974 8.6217 8.7806 8.9785 8.9785 11.6979 11.6979 11.8113 11.8560 13.8762 13.9021 13.9021 13.9537 14.0332 14.0332 15.3039 15.3039 k = 0.4565 0.2636 0.1864 ( 4269 PWs) bands (ev): -44.8734 -44.8734 -21.5755 -21.5755 -20.9282 -20.9282 -20.9171 -20.9171 2.9368 2.9368 6.6280 6.6280 6.8138 6.8787 7.5491 7.5491 7.8723 7.8723 8.6406 8.7687 8.9632 8.9632 11.6990 11.6990 11.8121 11.8484 13.8847 13.9013 13.9013 13.9472 14.0144 14.0144 15.2914 15.2914 k = 0.4674 0.2698 0.1908 ( 4275 PWs) bands (ev): -44.8734 -44.8734 -21.5755 -21.5755 -20.9283 -20.9283 -20.9171 -20.9171 2.9551 2.9551 6.6235 6.6235 6.8215 6.8705 7.5560 7.5560 7.8513 7.8513 8.6590 8.7557 8.9516 8.9516 11.6999 11.6999 11.8138 11.8414 13.8932 13.9007 13.9007 13.9404 13.9993 13.9993 15.2819 15.2819 k = 0.4783 0.2761 0.1952 ( 4275 PWs) bands (ev): -44.8734 -44.8734 -21.5755 -21.5755 -20.9283 -20.9283 -20.9171 -20.9171 2.9684 2.9684 6.6202 6.6202 6.8295 6.8622 7.5617 7.5617 7.8354 7.8354 8.6769 8.7417 8.9435 8.9435 11.7006 11.7006 11.8165 11.8350 13.9002 13.9002 13.9016 13.9332 13.9884 13.9884 15.2753 15.2753 k = 0.4891 0.2824 0.1997 ( 4287 PWs) bands (ev): -44.8733 -44.8733 -21.5755 -21.5755 -20.9283 -20.9283 -20.9171 -20.9171 2.9764 2.9764 6.6182 6.6182 6.8375 6.8539 7.5655 7.5655 7.8255 7.8255 8.6942 8.7267 8.9386 8.9386 11.7011 11.7011 11.8200 11.8293 13.8999 13.8999 13.9099 13.9257 13.9818 13.9818 15.2713 15.2713 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -44.8733 -44.8733 -21.5755 -21.5755 -20.9284 -20.9284 -20.9171 -20.9171 2.9791 2.9791 6.6176 6.6176 6.8457 6.8457 7.5668 7.5668 7.8220 7.8220 8.7108 8.7108 8.9370 8.9370 11.7012 11.7012 11.8243 11.8243 13.8998 13.8998 13.9179 13.9179 13.9796 13.9796 15.2700 15.2700 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -44.8733 -44.8733 -21.5755 -21.5755 -20.9284 -20.9284 -20.9171 -20.9171 2.9791 2.9791 6.6176 6.6176 6.8457 6.8457 7.5668 7.5668 7.8220 7.8220 8.7108 8.7108 8.9370 8.9370 11.7012 11.7012 11.8243 11.8243 13.8998 13.8998 13.9179 13.9179 13.9796 13.9796 15.2700 15.2700 k = 0.5038 0.2777 0.2103 ( 4288 PWs) bands (ev): -44.8734 -44.8733 -21.5756 -21.5754 -20.9284 -20.9283 -20.9171 -20.9171 2.9784 2.9809 6.6153 6.6198 6.8463 6.8463 7.5664 7.5677 7.8141 7.8307 8.7116 8.7116 8.9298 8.9444 11.6985 11.6992 11.8224 11.8224 13.8965 13.8987 13.9170 13.9173 13.9768 13.9829 15.2680 15.2802 k = 0.5076 0.2668 0.2165 ( 4282 PWs) bands (ev): -44.8734 -44.8733 -21.5757 -21.5753 -20.9284 -20.9283 -20.9171 -20.9171 2.9788 2.9837 6.6129 6.6220 6.8481 6.8482 7.5665 7.5691 7.8069 7.8403 8.7139 8.7139 8.9228 8.9520 11.6910 11.6924 11.8168 11.8170 13.8891 13.8916 13.9151 13.9169 13.9746 13.9865 15.2735 15.2983 k = 0.5114 0.2559 0.2227 ( 4279 PWs) bands (ev): -44.8734 -44.8733 -21.5758 -21.5752 -20.9285 -20.9282 -20.9171 -20.9171 2.9802 2.9876 6.6105 6.6242 6.8510 6.8514 7.5671 7.5709 7.8003 7.8508 8.7179 8.7179 8.9159 8.9599 11.6781 11.6808 11.8077 11.8085 13.8768 13.8779 13.9133 13.9177 13.9732 13.9902 15.2854 15.3233 k = 0.5152 0.2449 0.2289 ( 4281 PWs) bands (ev): -44.8734 -44.8733 -21.5760 -21.5751 -20.9285 -20.9281 -20.9172 -20.9172 2.9827 2.9926 6.6081 6.6266 6.8550 6.8557 7.5684 7.5730 7.7942 7.8623 8.7233 8.7233 8.9091 8.9683 11.6597 11.6641 11.7956 11.7974 13.8587 13.8600 13.9122 13.9193 13.9725 13.9942 15.3015 15.3533 k = 0.5189 0.2340 0.2351 ( 4275 PWs) bands (ev): -44.8734 -44.8733 -21.5761 -21.5750 -20.9285 -20.9281 -20.9173 -20.9172 2.9862 2.9985 6.6058 6.6293 6.8598 6.8613 7.5702 7.5755 7.7885 7.8747 8.7302 8.7302 8.9023 8.9771 11.6352 11.6420 11.7811 11.7844 13.8354 13.8398 13.9117 13.9214 13.9724 13.9985 15.3191 15.3860 k = 0.5227 0.2231 0.2412 ( 4275 PWs) bands (ev): -44.8734 -44.8732 -21.5762 -21.5749 -20.9285 -20.9280 -20.9174 -20.9173 2.9908 3.0055 6.6036 6.6324 6.8654 6.8679 7.5727 7.5784 7.7830 7.8881 8.7386 8.7387 8.8957 8.9865 11.6045 11.6145 11.7646 11.7699 13.8093 13.8170 13.9117 13.9237 13.9727 14.0031 15.3349 15.4187 k = 0.5265 0.2121 0.2474 ( 4273 PWs) bands (ev): -44.8734 -44.8732 -21.5763 -21.5748 -20.9285 -20.9279 -20.9175 -20.9174 2.9963 3.0133 6.6017 6.6360 6.8717 6.8754 7.5757 7.5817 7.7779 7.9024 8.7484 8.7484 8.8891 8.9966 11.5677 11.5813 11.7466 11.7543 13.7813 13.7926 13.9120 13.9263 13.9736 14.0080 15.3454 15.4477 k = 0.5303 0.2012 0.2536 ( 4267 PWs) bands (ev): -44.8734 -44.8732 -21.5764 -21.5747 -20.9285 -20.9278 -20.9176 -20.9175 3.0027 3.0221 6.6001 6.6402 6.8785 6.8839 7.5792 7.5854 7.7729 7.9175 8.7594 8.7594 8.8828 9.0075 11.5250 11.5429 11.7272 11.7378 13.7522 13.7675 13.9128 13.9290 13.9748 14.0132 15.3472 15.4694 k = 0.5341 0.1903 0.2598 ( 4270 PWs) bands (ev): -44.8734 -44.8732 -21.5765 -21.5746 -20.9285 -20.9277 -20.9177 -20.9176 3.0101 3.0317 6.5989 6.6451 6.8859 6.8932 7.5831 7.5896 7.7681 7.9332 8.7712 8.7716 8.8772 9.0193 11.4767 11.4994 11.7068 11.7203 13.7228 13.7421 13.9139 13.9319 13.9764 14.0187 15.3375 15.4799 k = 0.5379 0.1793 0.2660 ( 4272 PWs) bands (ev): -44.8734 -44.8731 -21.5766 -21.5745 -20.9285 -20.9276 -20.9179 -20.9177 3.0182 3.0420 6.5981 6.6509 6.8936 6.9033 7.5874 7.5944 7.7633 7.9495 8.7832 8.7849 8.8727 9.0321 11.4234 11.4513 11.6853 11.7021 13.6936 13.7170 13.9153 13.9348 13.9784 14.0245 15.3150 15.4762 k = 0.5417 0.1684 0.2722 ( 4282 PWs) bands (ev): -44.8734 -44.8731 -21.5767 -21.5745 -20.9285 -20.9275 -20.9180 -20.9179 3.0272 3.0530 6.5979 6.6574 6.9018 6.9141 7.5918 7.5998 7.7586 7.9662 8.7941 8.7990 8.8708 9.0460 11.3655 11.3992 11.6628 11.6831 13.6651 13.6926 13.9171 13.9377 13.9808 14.0305 15.2796 15.4566 k = 0.5455 0.1575 0.2784 ( 4280 PWs) bands (ev): -44.8734 -44.8731 -21.5768 -21.5744 -20.9285 -20.9274 -20.9182 -20.9180 3.0368 3.0647 6.5981 6.6649 6.9103 6.9256 7.5964 7.6060 7.7541 7.9830 8.8016 8.8139 8.8737 9.0611 11.3036 11.3436 11.6394 11.6635 13.6375 13.6691 13.9192 13.9406 13.9835 14.0367 15.2328 15.4214 k = 0.5492 0.1465 0.2845 ( 4280 PWs) bands (ev): -44.8734 -44.8731 -21.5769 -21.5743 -20.9285 -20.9273 -20.9184 -20.9181 3.0471 3.0769 6.5988 6.6733 6.9193 6.9378 7.6010 7.6130 7.7496 7.9998 8.8037 8.8293 8.8832 9.0775 11.2381 11.2851 11.6152 11.6432 13.6111 13.6467 13.9216 13.9435 13.9865 14.0431 15.1768 15.3726 k = 0.5530 0.1356 0.2907 ( 4281 PWs) bands (ev): -44.8734 -44.8730 -21.5770 -21.5743 -20.9285 -20.9272 -20.9186 -20.9183 3.0579 3.0897 6.5999 6.6825 6.9287 6.9507 7.6054 7.6209 7.7453 8.0164 8.8009 8.8451 8.8990 9.0953 11.1697 11.2241 11.5903 11.6224 13.5860 13.6257 13.9244 13.9464 13.9897 14.0496 15.1139 15.3129 k = 0.5568 0.1247 0.2969 ( 4279 PWs) bands (ev): -44.8734 -44.8730 -21.5771 -21.5742 -20.9285 -20.9271 -20.9188 -20.9184 3.0692 3.1027 6.6013 6.6925 6.9386 6.9644 7.6095 7.6298 7.7411 8.0326 8.7946 8.8612 8.9194 9.1143 11.0988 11.1613 11.5648 11.6012 13.5625 13.6060 13.9275 13.9491 13.9932 14.0563 15.0464 15.2451 k = 0.5606 0.1137 0.3031 ( 4277 PWs) bands (ev): -44.8734 -44.8730 -21.5772 -21.5742 -20.9285 -20.9269 -20.9191 -20.9186 3.0809 3.1161 6.6029 6.7030 6.9493 6.9790 7.6130 7.6396 7.7374 8.0482 8.7863 8.8772 8.9430 9.1346 11.0260 11.0972 11.5388 11.5797 13.5405 13.5877 13.9310 13.9516 13.9969 14.0630 14.9764 15.1719 k = 0.5644 0.1028 0.3093 ( 4271 PWs) bands (ev): -44.8734 -44.8729 -21.5773 -21.5741 -20.9285 -20.9268 -20.9193 -20.9187 3.0929 3.1297 6.6047 6.7141 6.9607 6.9946 7.6158 7.6505 7.7340 8.0630 8.7766 8.8933 8.9690 9.1559 10.9519 11.0324 11.5125 11.5580 13.5201 13.5709 13.9348 13.9538 14.0007 14.0698 14.9055 15.0955 k = 0.5682 0.0919 0.3155 ( 4269 PWs) bands (ev): -44.8733 -44.8729 -21.5774 -21.5741 -20.9285 -20.9267 -20.9195 -20.9188 3.1052 3.1434 6.6063 6.7253 6.9732 7.0113 7.6176 7.6624 7.7314 8.0768 8.7659 8.9091 8.9968 9.1780 10.8770 10.9676 11.4861 11.5364 13.5013 13.5555 13.9389 13.9556 14.0047 14.0767 14.8351 15.0176 k = 0.5720 0.0809 0.3217 ( 4265 PWs) bands (ev): -44.8733 -44.8729 -21.5775 -21.5741 -20.9285 -20.9265 -20.9198 -20.9190 3.1175 3.1570 6.6078 6.7364 6.9869 7.0292 7.6181 7.6753 7.7297 8.0895 8.7545 8.9248 9.0261 9.2006 10.8020 10.9035 11.4597 11.5148 13.4842 13.5416 13.9435 13.9569 14.0088 14.0834 14.7665 14.9395 k = 0.5758 0.0700 0.3278 ( 4266 PWs) bands (ev): -44.8733 -44.8729 -21.5775 -21.5740 -20.9285 -20.9264 -20.9200 -20.9191 3.1299 3.1706 6.6089 6.7471 7.0022 7.0484 7.6171 7.6892 7.7291 8.1009 8.7426 8.9401 9.0564 9.2232 10.7275 10.8406 11.4335 11.4935 13.4686 13.5292 13.9483 13.9576 14.0131 14.0902 14.7007 14.8626 k = 0.5795 0.0590 0.3340 ( 4262 PWs) bands (ev): -44.8733 -44.8728 -21.5776 -21.5740 -20.9285 -20.9262 -20.9203 -20.9192 3.1422 3.1840 6.6095 6.7570 7.0192 7.0689 7.6144 7.7039 7.7297 8.1110 8.7303 8.9551 9.0874 9.2454 10.6542 10.7799 11.4078 11.4726 13.4547 13.5182 13.9535 13.9573 14.0175 14.0967 14.6386 14.7876 k = 0.5833 0.0481 0.3402 ( 4258 PWs) bands (ev): -44.8733 -44.8728 -21.5776 -21.5740 -20.9286 -20.9261 -20.9205 -20.9193 3.1543 3.1970 6.6094 6.7658 7.0382 7.0909 7.6100 7.7195 7.7318 8.1195 8.7178 8.9697 9.1186 9.2664 10.5829 10.7221 11.3825 11.4523 13.4423 13.5085 13.9559 13.9590 14.0219 14.1031 14.5809 14.7155 k = 0.5871 0.0372 0.3464 ( 4262 PWs) bands (ev): -44.8733 -44.8728 -21.5777 -21.5740 -20.9286 -20.9259 -20.9208 -20.9194 3.1661 3.2096 6.6085 6.7732 7.0593 7.1144 7.6039 7.7353 7.7358 8.1264 8.7053 8.9838 9.1496 9.2857 10.5143 10.6681 11.3581 11.4325 13.4314 13.5003 13.9532 13.9647 14.0263 14.1091 14.5283 14.6468 k = 0.5909 0.0262 0.3526 ( 4262 PWs) bands (ev): -44.8733 -44.8728 -21.5777 -21.5740 -20.9286 -20.9258 -20.9210 -20.9195 3.1776 3.2217 6.6068 6.7788 7.0826 7.1391 7.5964 7.7400 7.7526 8.1317 8.6928 8.9975 9.1796 9.3025 10.4495 10.6189 11.3346 11.4135 13.4219 13.4933 13.9491 13.9707 14.0307 14.1147 14.4812 14.5823 k = 0.5947 0.0153 0.3588 ( 4264 PWs) bands (ev): -44.8732 -44.8728 -21.5778 -21.5740 -20.9286 -20.9256 -20.9212 -20.9196 3.1885 3.2331 6.6041 6.7825 7.1081 7.1650 7.5877 7.7459 7.7699 8.1355 8.6807 9.0106 9.2081 9.3160 10.3894 10.5754 11.3122 11.3954 13.4138 13.4875 13.9435 13.9766 14.0348 14.1197 14.4402 14.5225 k = 0.5985 0.0044 0.3649 ( 4262 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5740 -20.9287 -20.9255 -20.9215 -20.9197 3.1988 3.2438 6.6003 6.7841 7.1355 7.1918 7.5783 7.7529 7.7875 8.1378 8.6691 9.0231 9.2341 9.3255 10.3351 10.5384 11.2912 11.3783 13.4068 13.4829 13.9366 13.9824 14.0383 14.1238 14.4053 14.4680 k = 0.6023-0.0066 0.3711 ( 4259 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5740 -20.9287 -20.9254 -20.9217 -20.9197 3.2084 3.2536 6.5955 6.7834 7.1646 7.2192 7.5684 7.7608 7.8052 8.1389 8.6583 9.0350 9.2568 9.3304 10.2878 10.5088 11.2716 11.3621 13.4010 13.4794 13.9287 13.9877 14.0408 14.1267 14.3764 14.4193 k = 0.6061-0.0175 0.3773 ( 4263 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5740 -20.9287 -20.9253 -20.9219 -20.9198 3.2171 3.2624 6.5896 6.7804 7.1948 7.2466 7.5588 7.7696 7.8229 8.1392 8.6484 9.0461 9.2753 9.3304 10.2485 10.4870 11.2537 11.3471 13.3962 13.4768 13.9202 13.9921 14.0417 14.1282 14.3534 14.3767 k = 0.6098-0.0284 0.3835 ( 4262 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5740 -20.9288 -20.9252 -20.9221 -20.9198 3.2249 3.2701 6.5825 6.7750 7.2256 7.2735 7.5499 7.7792 7.8405 8.1391 8.6395 9.0565 9.2887 9.3252 10.2183 10.4734 11.2375 11.3333 13.3922 13.4749 13.9119 13.9947 14.0398 14.1279 14.3357 14.3402 k = 0.6136-0.0394 0.3897 ( 4258 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9251 -20.9222 -20.9199 3.2315 3.2766 6.5743 6.7671 7.2561 7.2992 7.5426 7.7897 7.8579 8.1394 8.6319 9.0660 9.2965 9.3153 10.1979 10.4678 11.2231 11.3207 13.3890 13.4737 13.9045 13.9945 14.0339 14.1258 14.3088 14.3226 k = 0.6174-0.0503 0.3959 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9223 -20.9199 3.2370 3.2817 6.5649 6.7566 7.2852 7.3228 7.5381 7.8010 7.8748 8.1408 8.6254 9.0746 9.2986 9.3009 10.1877 10.4698 11.2108 11.3093 13.3864 13.4731 13.8987 13.9899 14.0221 14.1218 14.2805 14.3136 k = 0.6212-0.0612 0.4021 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9224 -20.9199 3.2412 3.2854 6.5543 6.7434 7.3113 7.3435 7.5377 7.8132 7.8911 8.1443 8.6202 9.0823 9.2831 9.2951 10.1873 10.4788 11.2005 11.2992 13.3844 13.4728 13.8950 13.9786 14.0025 14.1158 14.2540 14.3078 k = 0.6250-0.0722 0.4082 ( 4246 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2439 3.2875 6.5424 6.7277 7.3329 7.3607 7.5427 7.8263 7.9067 8.1510 8.6163 9.0891 9.2626 9.2871 10.1962 10.4939 11.1923 11.2903 13.3831 13.4728 13.8936 13.9581 13.9744 14.1078 14.2328 14.3048 k = 0.6250-0.0722 0.4082 ( 4246 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2439 3.2875 6.5424 6.7277 7.3329 7.3607 7.5427 7.8263 7.9067 8.1510 8.6163 9.0891 9.2626 9.2871 10.1962 10.4939 11.1923 11.2903 13.3831 13.4728 13.8936 13.9581 13.9744 14.1078 14.2328 14.3048 k = 0.6184-0.0684 0.4190 ( 4255 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2441 3.2877 6.5431 6.7288 7.3205 7.3723 7.5409 7.8134 7.9227 8.1522 8.6163 9.0881 9.2626 9.2880 10.1915 10.4894 11.1939 11.2937 13.3840 13.4737 13.8927 13.9564 13.9736 14.1072 14.2289 14.3000 k = 0.6118-0.0646 0.4297 ( 4249 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2446 3.2883 6.5451 6.7322 7.2998 7.3909 7.5354 7.7887 7.9566 8.1560 8.6162 9.0852 9.2627 9.2905 10.1777 10.4761 11.1988 11.3033 13.3866 13.4763 13.8901 13.9511 13.9714 14.1053 14.2177 14.2872 k = 0.6053-0.0608 0.4405 ( 4257 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9249 -20.9225 -20.9200 3.2454 3.2893 6.5484 6.7378 7.2780 7.4091 7.5262 7.7637 7.9968 8.1623 8.6162 9.0804 9.2634 9.2943 10.1554 10.4544 11.2071 11.3181 13.3910 13.4808 13.8859 13.9426 13.9676 14.1021 14.2005 14.2688 k = 0.5987-0.0570 0.4512 ( 4255 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9249 -20.9225 -20.9200 3.2465 3.2907 6.5530 6.7457 7.2560 7.4256 7.5136 7.7413 8.0401 8.1715 8.6162 9.0739 9.2650 9.2990 10.1254 10.4251 11.2186 11.3368 13.3971 13.4869 13.8800 13.9309 13.9624 14.0973 14.1789 14.2465 k = 0.5921-0.0532 0.4620 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9248 -20.9225 -20.9201 3.2479 3.2924 6.5587 6.7559 7.2345 7.4398 7.4979 7.7223 8.0845 8.1839 8.6165 9.0657 9.2677 9.3042 10.0886 10.3892 11.2328 11.3580 13.4051 13.4949 13.8725 13.9165 13.9557 14.0906 14.1546 14.2216 k = 0.5855-0.0494 0.4727 ( 4260 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9248 -20.9226 -20.9201 3.2496 3.2945 6.5655 6.7683 7.2136 7.4510 7.4799 7.7070 8.1279 8.2010 8.6172 9.0561 9.2717 9.3099 10.0461 10.3476 11.2491 11.3807 13.4149 13.5046 13.8634 13.8998 13.9475 14.0815 14.1291 14.1952 k = 0.5789-0.0456 0.4835 ( 4262 PWs) bands (ev): -44.8732 -44.8726 -21.5779 -21.5741 -20.9288 -20.9247 -20.9226 -20.9202 3.2515 3.2969 6.5733 6.7829 7.1935 7.4539 7.4648 7.6951 8.1661 8.2259 8.6186 9.0453 9.2770 9.3161 9.9989 10.3013 11.2668 11.4039 13.4266 13.5160 13.8530 13.8815 13.9380 14.0689 14.1044 14.1680 k = 0.5724-0.0418 0.4942 ( 4256 PWs) bands (ev): -44.8732 -44.8726 -21.5780 -21.5740 -20.9288 -20.9246 -20.9226 -20.9203 3.2536 3.2994 6.5819 6.7997 7.1745 7.4349 7.4670 7.6861 8.1954 8.2617 8.6212 9.0333 9.2835 9.3227 9.9479 10.2512 11.2850 11.4268 13.4403 13.5291 13.8414 13.8623 13.9271 14.0514 14.0825 14.1410 k = 0.5658-0.0380 0.5049 ( 4260 PWs) bands (ev): -44.8732 -44.8726 -21.5780 -21.5740 -20.9288 -20.9245 -20.9227 -20.9204 3.2559 3.3022 6.5911 6.8187 7.1566 7.4118 7.4690 7.6796 8.2182 8.3045 8.6257 9.0204 9.2908 9.3302 9.8942 10.1983 11.3032 11.4488 13.4559 13.5439 13.8288 13.8430 13.9152 14.0290 14.0633 14.1150 k = 0.5592-0.0342 0.5157 ( 4260 PWs) bands (ev): -44.8732 -44.8726 -21.5780 -21.5740 -20.9288 -20.9245 -20.9227 -20.9205 3.2583 3.3051 6.6008 6.8398 7.1400 7.3876 7.4686 7.6750 8.2381 8.3489 8.6329 9.0068 9.2986 9.3390 9.8387 10.1433 11.3208 11.4695 13.4735 13.5603 13.8153 13.8244 13.9023 14.0044 14.0442 14.0908 k = 0.5526-0.0304 0.5264 ( 4256 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5740 -20.9288 -20.9244 -20.9228 -20.9206 3.2607 3.3080 6.6107 6.8630 7.1248 7.3624 7.4663 7.6718 8.2568 8.3913 8.6444 8.9927 9.3060 9.3498 9.7824 10.0871 11.3372 11.4885 13.4930 13.5783 13.8013 13.8073 13.8889 13.9793 14.0233 14.0692 k = 0.5461-0.0266 0.5372 ( 4257 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9288 -20.9243 -20.9228 -20.9207 3.2632 3.3110 6.6205 6.8883 7.1110 7.3364 7.4624 7.6696 8.2743 8.4287 8.6615 8.9782 9.3126 9.3633 9.7263 10.0305 11.3522 11.5056 13.5145 13.5978 13.7871 13.7923 13.8753 13.9544 14.0003 14.0499 k = 0.5395-0.0228 0.5479 ( 4255 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9241 -20.9229 -20.9208 3.2656 3.3138 6.6301 6.9155 7.0988 7.3094 7.4578 7.6679 8.2905 8.4590 8.6855 8.9635 9.3177 9.3797 9.6719 9.9744 11.3653 11.5204 13.5378 13.6186 13.7728 13.7800 13.8620 13.9298 13.9760 14.0325 k = 0.5329-0.0190 0.5587 ( 4249 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9240 -20.9230 -20.9209 3.2678 3.3165 6.6391 6.9445 7.0883 7.2814 7.4530 7.6665 8.3050 8.4815 8.7161 8.9488 9.3214 9.3985 9.6206 9.9200 11.3766 11.5329 13.5626 13.6404 13.7585 13.7708 13.8495 13.9055 13.9513 14.0164 k = 0.5263-0.0152 0.5694 ( 4251 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9239 -20.9230 -20.9210 3.2699 3.3189 6.6471 6.9752 7.0797 7.2521 7.4484 7.6653 8.3173 8.4970 8.7510 8.9343 9.3237 9.4191 9.5744 9.8685 11.3857 11.5430 13.5887 13.6627 13.7442 13.7652 13.8385 13.8814 13.9270 14.0017 k = 0.5197-0.0114 0.5801 ( 4253 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9238 -20.9231 -20.9210 3.2716 3.3209 6.6539 7.0068 7.0734 7.2215 7.4445 7.6643 8.3272 8.5070 8.7865 8.9205 9.3246 9.4401 9.5354 9.8219 11.3927 11.5507 13.6153 13.6849 13.7299 13.7636 13.8298 13.8576 13.9036 13.9888 k = 0.5132-0.0076 0.5909 ( 4255 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9237 -20.9232 -20.9211 3.2730 3.3226 6.6592 7.0369 7.0718 7.1895 7.4414 7.6634 8.3345 8.5131 8.8180 8.9082 9.3244 9.4591 9.5061 9.7832 11.3976 11.5561 13.6413 13.7042 13.7164 13.7660 13.8244 13.8348 13.8817 13.9784 k = 0.5066-0.0038 0.6016 ( 4251 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9236 -20.9233 -20.9211 3.2739 3.3236 6.6625 7.0526 7.0876 7.1563 7.4395 7.6628 8.3389 8.5162 8.8403 8.8992 9.3236 9.4724 9.4885 9.7565 11.4005 11.5593 13.6649 13.6988 13.7226 13.7728 13.8110 13.8277 13.8621 13.9715 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9235 -20.9234 -20.9211 3.2742 3.3240 6.6637 7.0542 7.1146 7.1271 7.4388 7.6625 8.3404 8.5172 8.8479 8.8965 9.3233 9.4779 9.4820 9.7469 11.4014 11.5603 13.6830 13.6844 13.7283 13.7809 13.7974 13.8325 13.8504 13.9690 k = 0.5000 0.0000 0.6124 ( 4240 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9235 -20.9234 -20.9211 3.2742 3.3240 6.6637 7.0542 7.1146 7.1271 7.4388 7.6625 8.3404 8.5172 8.8479 8.8965 9.3233 9.4779 9.4820 9.7469 11.4014 11.5603 13.6830 13.6844 13.7283 13.7809 13.7974 13.8325 13.8504 13.9690 k = 0.5000 0.0076 0.6016 ( 4246 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9236 -20.9233 -20.9211 3.2737 3.3234 6.6642 7.0497 7.1145 7.1281 7.4399 7.6629 8.3385 8.5156 8.8421 8.8927 9.3359 9.4715 9.4854 9.7536 11.4007 11.5593 13.6774 13.6836 13.7214 13.7833 13.8046 13.8401 13.8562 13.9726 k = 0.5000 0.0152 0.5909 ( 4254 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9238 -20.9231 -20.9211 3.2721 3.3217 6.6655 7.0375 7.1122 7.1318 7.4429 7.6640 8.3329 8.5109 8.8230 8.8863 9.3700 9.4617 9.4875 9.7729 11.3986 11.5563 13.6615 13.6839 13.7056 13.7888 13.8242 13.8519 13.8786 13.9836 k = 0.5000 0.0228 0.5801 ( 4254 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9240 -20.9229 -20.9210 3.2694 3.3190 6.6677 7.0205 7.1061 7.1373 7.4477 7.6656 8.3231 8.5034 8.7926 8.8821 9.4125 9.4569 9.4876 9.8033 11.3953 11.5516 13.6423 13.6808 13.6912 13.7969 13.8490 13.8665 13.9132 14.0023 k = 0.5000 0.0304 0.5694 ( 4250 PWs) bands (ev): -44.8732 -44.8726 -21.5782 -21.5739 -20.9287 -20.9241 -20.9227 -20.9210 3.2656 3.3151 6.6708 7.0003 7.0965 7.1436 7.4537 7.6677 8.3088 8.4931 8.7576 8.8797 9.4209 9.4770 9.5041 9.8429 11.3912 11.5455 13.6228 13.6652 13.6902 13.8070 13.8678 13.8939 13.9538 14.0290 k = 0.5000 0.0380 0.5587 ( 4252 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9243 -20.9226 -20.9210 3.2609 3.3102 6.6746 6.9782 7.0835 7.1499 7.4605 7.6703 8.2896 8.4796 8.7241 8.8781 9.4078 9.4746 9.5685 9.8900 11.3864 11.5384 13.6042 13.6482 13.6926 13.8183 13.8836 13.9302 13.9981 14.0634 k = 0.5000 0.0456 0.5479 ( 4252 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9244 -20.9224 -20.9209 3.2551 3.3043 6.6791 6.9550 7.0675 7.1562 7.4674 7.6731 8.2658 8.4620 8.6962 8.8768 9.3911 9.4672 9.6435 9.9434 11.3816 11.5309 13.5870 13.6326 13.6958 13.8293 13.9013 13.9694 14.0450 14.1050 k = 0.5000 0.0532 0.5372 ( 4254 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9287 -20.9246 -20.9222 -20.9208 3.2484 3.2974 6.6842 6.9311 7.0488 7.1624 7.4736 7.6764 8.2379 8.4396 8.6763 8.8756 9.3728 9.4573 9.7231 10.0019 11.3771 11.5234 13.5716 13.6189 13.6997 13.8391 13.9219 14.0089 14.0937 14.1527 k = 0.5000 0.0608 0.5264 ( 4252 PWs) bands (ev): -44.8732 -44.8726 -21.5781 -21.5739 -20.9286 -20.9248 -20.9220 -20.9207 3.2408 3.2895 6.6896 6.9074 7.0280 7.1683 7.4787 7.6801 8.2066 8.4129 8.6649 8.8743 9.3533 9.4453 9.8056 10.0647 11.3733 11.5164 13.5580 13.6070 13.7042 13.8477 13.9448 14.0458 14.1438 14.2054 k = 0.5000 0.0684 0.5157 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5780 -21.5739 -20.9286 -20.9249 -20.9218 -20.9206 3.2324 3.2808 6.6951 6.8841 7.0056 7.1736 7.4822 7.6842 8.1725 8.3832 8.6607 8.8728 9.3325 9.4312 9.8904 10.1311 11.3707 11.5106 13.5462 13.5971 13.7092 13.8550 13.9688 14.0777 14.1946 14.2621 k = 0.5000 0.0760 0.5049 ( 4262 PWs) bands (ev): -44.8732 -44.8727 -21.5780 -21.5739 -20.9286 -20.9251 -20.9216 -20.9205 3.2233 3.2712 6.7004 6.8620 6.9820 7.1782 7.4842 7.6889 8.1366 8.3523 8.6621 8.8712 9.3105 9.4150 9.9766 10.2002 11.3697 11.5061 13.5363 13.5890 13.7147 13.8616 13.9922 14.1030 14.2454 14.3221 k = 0.5000 0.0836 0.4942 ( 4268 PWs) bands (ev): -44.8732 -44.8727 -21.5780 -21.5739 -20.9286 -20.9253 -20.9213 -20.9204 3.2134 3.2608 6.7050 6.8418 6.9577 7.1814 7.4847 7.6940 8.0994 8.3214 8.6674 8.8692 9.2873 9.3968 10.0640 10.2717 11.3706 11.5035 13.5282 13.5828 13.7207 13.8676 14.0134 14.1211 14.2958 14.3851 k = 0.5000 0.0912 0.4835 ( 4270 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5739 -20.9286 -20.9254 -20.9211 -20.9203 3.2029 3.2497 6.7079 6.8245 6.9331 7.1829 7.4844 7.6993 8.0617 8.2914 8.6754 8.8670 9.2629 9.3769 10.1519 10.3450 11.3736 11.5029 13.5220 13.5785 13.7272 13.8733 14.0311 14.1329 14.3467 14.4511 k = 0.5000 0.0988 0.4727 ( 4270 PWs) bands (ev): -44.8733 -44.8727 -21.5779 -21.5739 -20.9285 -20.9256 -20.9209 -20.9202 3.1918 3.2379 6.7079 6.8111 6.9085 7.1821 7.4838 7.7046 8.0241 8.2627 8.6852 8.8645 9.2374 9.3552 10.2402 10.4197 11.3789 11.5046 13.5177 13.5759 13.7342 13.8788 14.0448 14.1395 14.3996 14.5200 k = 0.5000 0.1064 0.4620 ( 4270 PWs) bands (ev): -44.8733 -44.8728 -21.5778 -21.5739 -20.9285 -20.9257 -20.9207 -20.9200 3.1803 3.2256 6.7042 6.8030 6.8843 7.1785 7.4837 7.7096 7.9870 8.2356 8.6961 8.8616 9.2108 9.3322 10.3285 10.4953 11.3866 11.5086 13.5152 13.5751 13.7415 13.8842 14.0545 14.1420 14.4555 14.5919 k = 0.5000 0.1140 0.4512 ( 4270 PWs) bands (ev): -44.8733 -44.8728 -21.5778 -21.5739 -20.9285 -20.9259 -20.9205 -20.9199 3.1683 3.2128 6.6965 6.8001 6.8607 7.1720 7.4847 7.7142 7.9510 8.2099 8.7077 8.8584 9.1833 9.3081 10.4164 10.5716 11.3967 11.5149 13.5147 13.5761 13.7492 13.8894 14.0604 14.1413 14.5150 14.6664 k = 0.5000 0.1215 0.4405 ( 4268 PWs) bands (ev): -44.8733 -44.8728 -21.5777 -21.5740 -20.9285 -20.9260 -20.9202 -20.9197 3.1561 3.1996 6.6860 6.8011 6.8381 7.1623 7.4871 7.7180 7.9164 8.1856 8.7195 8.8548 9.1550 9.2832 10.5038 10.6481 11.4090 11.5235 13.5160 13.5787 13.7573 13.8946 14.0631 14.1383 14.5778 14.7432 k = 0.5000 0.1291 0.4297 ( 4264 PWs) bands (ev): -44.8733 -44.8728 -21.5776 -21.5740 -20.9285 -20.9262 -20.9200 -20.9196 3.1437 3.1861 6.6741 6.8030 6.8183 7.1496 7.4912 7.7207 7.8838 8.1625 8.7312 8.8509 9.1260 9.2579 10.5904 10.7245 11.4236 11.5341 13.5193 13.5831 13.7656 13.8996 14.0632 14.1333 14.6438 14.8218 k = 0.5000 0.1367 0.4190 ( 4262 PWs) bands (ev): -44.8733 -44.8729 -21.5776 -21.5740 -20.9285 -20.9264 -20.9198 -20.9194 3.1312 3.1724 6.6620 6.7917 6.8141 7.1342 7.4968 7.7221 7.8535 8.1405 8.7427 8.8466 9.0965 9.2325 10.6758 10.8006 11.4401 11.5467 13.5246 13.5893 13.7743 13.9046 14.0612 14.1269 14.7123 14.9015 k = 0.5000 0.1443 0.4082 ( 4270 PWs) bands (ev): -44.8733 -44.8729 -21.5775 -21.5740 -20.9285 -20.9265 -20.9196 -20.9192 3.1186 3.1585 6.6503 6.7730 6.8195 7.1166 7.5037 7.7217 7.8262 8.1193 8.7536 8.8421 9.0667 9.2075 10.7598 10.8760 11.4585 11.5610 13.5318 13.5971 13.7831 13.9094 14.0575 14.1194 14.7825 14.9815 k = 0.5000 0.1519 0.3975 ( 4266 PWs) bands (ev): -44.8733 -44.8729 -21.5774 -21.5741 -20.9285 -20.9266 -20.9194 -20.9191 3.1061 3.1446 6.6396 6.7546 6.8259 7.0973 7.5115 7.7186 7.8029 8.0987 8.7637 8.8376 9.0368 9.1831 10.8423 10.9504 11.4784 11.5767 13.5412 13.6067 13.7921 13.9140 14.0526 14.1109 14.8538 15.0608 k = 0.5000 0.1595 0.3868 ( 4268 PWs) bands (ev): -44.8734 -44.8729 -21.5773 -21.5741 -20.9285 -20.9268 -20.9191 -20.9189 3.0937 3.1307 6.6300 6.7374 6.8323 7.0768 7.5198 7.7118 7.7851 8.0788 8.7724 8.8334 9.0071 9.1597 10.9229 11.0235 11.4996 11.5936 13.5527 13.6180 13.8012 13.9184 14.0466 14.1017 14.9252 15.1382 k = 0.5000 0.1671 0.3760 ( 4278 PWs) bands (ev): -44.8734 -44.8730 -21.5772 -21.5742 -20.9285 -20.9269 -20.9189 -20.9187 3.0816 3.1170 6.6217 6.7215 6.8385 7.0556 7.5283 7.7006 7.7733 8.0592 8.7792 8.8301 8.9779 9.1374 11.0013 11.0948 11.5218 11.6112 13.5663 13.6311 13.8103 13.9225 14.0399 14.0920 14.9957 15.2122 k = 0.5000 0.1747 0.3653 ( 4284 PWs) bands (ev): -44.8734 -44.8730 -21.5771 -21.5742 -20.9285 -20.9271 -20.9187 -20.9186 3.0698 3.1035 6.6147 6.7070 6.8441 7.0341 7.5365 7.6862 7.7667 8.0401 8.7831 8.8284 8.9497 9.1164 11.0773 11.1641 11.5449 11.6294 13.5820 13.6458 13.8195 13.9263 14.0327 14.0820 15.0641 15.2813 k = 0.5000 0.1823 0.3545 ( 4278 PWs) bands (ev): -44.8734 -44.8730 -21.5770 -21.5743 -20.9285 -20.9272 -20.9185 -20.9184 3.0584 3.0903 6.6091 6.6938 6.8490 7.0126 7.5441 7.6704 7.7636 8.0213 8.7833 8.8288 8.9232 9.0969 11.1506 11.2309 11.5685 11.6479 13.5999 13.6623 13.8285 13.9297 14.0252 14.0717 15.1291 15.3435 k = 0.5000 0.1899 0.3438 ( 4282 PWs) bands (ev): -44.8734 -44.8731 -21.5769 -21.5743 -20.9285 -20.9273 -20.9183 -20.9182 3.0475 3.0775 6.6048 6.6819 6.8531 6.9916 7.5509 7.6547 7.7626 8.0029 8.7803 8.8300 8.8994 9.0787 11.2209 11.2948 11.5924 11.6662 13.6199 13.6804 13.8373 13.9326 14.0175 14.0615 15.1889 15.3968 k = 0.5000 0.1975 0.3330 ( 4278 PWs) bands (ev): -44.8734 -44.8731 -21.5768 -21.5744 -20.9285 -20.9274 -20.9182 -20.9181 3.0371 3.0652 6.6018 6.6714 6.8564 6.9712 7.5567 7.6399 7.7631 7.9849 8.7752 8.8286 8.8813 9.0620 11.2879 11.3552 11.6165 11.6843 13.6418 13.7000 13.8459 13.9350 14.0099 14.0514 15.2418 15.4390 k = 0.5000 0.2051 0.3223 ( 4272 PWs) bands (ev): -44.8734 -44.8731 -21.5767 -21.5745 -20.9285 -20.9275 -20.9180 -20.9179 3.0274 3.0534 6.5999 6.6622 6.8587 6.9518 7.5614 7.6265 7.7647 7.9673 8.7688 8.8200 8.8728 9.0467 11.3513 11.4118 11.6406 11.7019 13.6656 13.7210 13.8542 13.9368 14.0026 14.0417 15.2856 15.4682 k = 0.5000 0.2127 0.3116 ( 4274 PWs) bands (ev): -44.8734 -44.8731 -21.5766 -21.5745 -20.9285 -20.9276 -20.9178 -20.9178 3.0185 3.0423 6.5991 6.6542 6.8601 6.9336 7.5649 7.6145 7.7671 7.9502 8.7617 8.8050 8.8729 9.0326 11.4105 11.4639 11.6646 11.7188 13.6910 13.7432 13.8620 13.9378 13.9956 14.0325 15.3186 15.4831 k = 0.5000 0.2203 0.3008 ( 4274 PWs) bands (ev): -44.8734 -44.8732 -21.5765 -21.5746 -20.9285 -20.9277 -20.9177 -20.9177 3.0103 3.0319 6.5992 6.6474 6.8605 6.9167 7.5674 7.6040 7.7703 7.9336 8.7543 8.7881 8.8770 9.0197 11.4654 11.5112 11.6884 11.7348 13.7177 13.7662 13.8693 13.9380 13.9892 14.0240 15.3395 15.4837 k = 0.5000 0.2279 0.2901 ( 4270 PWs) bands (ev): -44.8734 -44.8732 -21.5764 -21.5747 -20.9285 -20.9278 -20.9176 -20.9175 3.0029 3.0223 6.6001 6.6417 6.8601 6.9014 7.5689 7.5951 7.7741 7.9177 8.7470 8.7718 8.8826 9.0078 11.5153 11.5531 11.7117 11.7498 13.7453 13.7898 13.8760 13.9373 13.9837 14.0164 15.3482 15.4714 k = 0.5000 0.2355 0.2793 ( 4268 PWs) bands (ev): -44.8734 -44.8732 -21.5763 -21.5748 -20.9285 -20.9279 -20.9174 -20.9174 2.9964 3.0135 6.6015 6.6368 6.8589 6.8878 7.5695 7.5876 7.7785 7.9026 8.7399 8.7571 8.8889 8.9968 11.5599 11.5895 11.7343 11.7639 13.7732 13.8132 13.8821 13.9357 13.9792 14.0097 15.3460 15.4489 k = 0.5000 0.2431 0.2686 ( 4270 PWs) bands (ev): -44.8734 -44.8732 -21.5762 -21.5749 -20.9285 -20.9280 -20.9173 -20.9173 2.9909 3.0056 6.6034 6.6329 6.8571 6.8760 7.5694 7.5817 7.7833 7.8883 8.7332 8.7443 8.8955 8.9867 11.5988 11.6203 11.7558 11.7770 13.8006 13.8357 13.8876 13.9332 13.9759 14.0038 15.3353 15.4194 k = 0.5000 0.2507 0.2578 ( 4272 PWs) bands (ev): -44.8734 -44.8733 -21.5761 -21.5750 -20.9285 -20.9281 -20.9173 -20.9172 2.9863 2.9986 6.6057 6.6295 6.8549 6.8662 7.5688 7.5770 7.7885 7.8748 8.7270 8.7336 8.9022 8.9772 11.6314 11.6456 11.7754 11.7891 13.8269 13.8565 13.8928 13.9299 13.9738 13.9988 15.3194 15.3866 k = 0.5000 0.2583 0.2471 ( 4280 PWs) bands (ev): -44.8734 -44.8733 -21.5760 -21.5751 -20.9285 -20.9281 -20.9172 -20.9172 2.9827 2.9927 6.6080 6.6267 6.8524 6.8584 7.5679 7.5735 7.7941 7.8624 8.7217 8.7251 8.9090 8.9684 11.6576 11.6659 11.7925 11.8001 13.8509 13.8741 13.8982 13.9261 13.9730 13.9943 15.3017 15.3537 k = 0.5000 0.2659 0.2364 ( 4276 PWs) bands (ev): -44.8734 -44.8733 -21.5758 -21.5752 -20.9285 -20.9282 -20.9171 -20.9171 2.9802 2.9877 6.6105 6.6243 6.8499 6.8525 7.5670 7.5710 7.8003 7.8509 8.7172 8.7186 8.9159 8.9600 11.6773 11.6814 11.8063 11.8097 13.8714 13.8868 13.9046 13.9224 13.9734 13.9903 15.2855 15.3235 k = 0.5000 0.2735 0.2256 ( 4280 PWs) bands (ev): -44.8734 -44.8733 -21.5757 -21.5753 -20.9284 -20.9283 -20.9171 -20.9171 2.9788 2.9838 6.6129 6.6220 6.8478 6.8485 7.5664 7.5691 7.8069 7.8404 8.7137 8.7142 8.9228 8.9520 11.6908 11.6925 11.8163 11.8174 13.8872 13.8944 13.9117 13.9192 13.9746 13.9865 15.2736 15.2985 k = 0.5000 0.2811 0.2149 ( 4280 PWs) bands (ev): -44.8734 -44.8733 -21.5756 -21.5754 -20.9284 -20.9283 -20.9171 -20.9171 2.9784 2.9809 6.6153 6.6198 6.8462 6.8463 7.5664 7.5677 7.8141 7.8308 8.7116 8.7116 8.9298 8.9444 11.6985 11.6992 11.8223 11.8224 13.8964 13.8989 13.9165 13.9177 13.9768 13.9829 15.2680 15.2803 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -44.8733 -44.8733 -21.5755 -21.5755 -20.9284 -20.9284 -20.9171 -20.9171 2.9791 2.9791 6.6176 6.6176 6.8457 6.8457 7.5668 7.5668 7.8220 7.8220 8.7108 8.7108 8.9370 8.9370 11.7012 11.7012 11.8243 11.8243 13.8998 13.8998 13.9179 13.9179 13.9796 13.9796 15.2700 15.2700 k = 0.5000 0.2887 0.2041 ( 4314 PWs) bands (ev): -44.8733 -44.8733 -21.5755 -21.5755 -20.9284 -20.9284 -20.9171 -20.9171 2.9791 2.9791 6.6176 6.6176 6.8457 6.8457 7.5668 7.5668 7.8220 7.8220 8.7108 8.7108 8.9370 8.9370 11.7012 11.7012 11.8243 11.8243 13.8998 13.8998 13.9179 13.9179 13.9796 13.9796 15.2700 15.2700 k = 0.4962 0.2865 0.2165 ( 4288 PWs) bands (ev): -44.8734 -44.8733 -21.5756 -21.5754 -20.9284 -20.9283 -20.9171 -20.9171 2.9784 2.9809 6.6153 6.6198 6.8463 6.8463 7.5664 7.5677 7.8141 7.8307 8.7116 8.7116 8.9298 8.9444 11.6985 11.6992 11.8224 11.8224 13.8965 13.8987 13.9170 13.9173 13.9768 13.9829 15.2680 15.2802 k = 0.4924 0.2843 0.2289 ( 4282 PWs) bands (ev): -44.8734 -44.8733 -21.5757 -21.5753 -20.9284 -20.9283 -20.9171 -20.9171 2.9788 2.9837 6.6129 6.6220 6.8481 6.8482 7.5665 7.5691 7.8069 7.8403 8.7139 8.7139 8.9228 8.9520 11.6910 11.6924 11.8168 11.8170 13.8891 13.8916 13.9151 13.9169 13.9746 13.9865 15.2735 15.2983 k = 0.4886 0.2821 0.2412 ( 4279 PWs) bands (ev): -44.8734 -44.8733 -21.5758 -21.5752 -20.9285 -20.9282 -20.9171 -20.9171 2.9802 2.9876 6.6105 6.6242 6.8510 6.8514 7.5671 7.5709 7.8003 7.8508 8.7179 8.7179 8.9159 8.9599 11.6781 11.6808 11.8077 11.8085 13.8768 13.8779 13.9133 13.9177 13.9732 13.9902 15.2854 15.3233 k = 0.4848 0.2799 0.2536 ( 4281 PWs) bands (ev): -44.8734 -44.8733 -21.5760 -21.5751 -20.9285 -20.9281 -20.9172 -20.9172 2.9827 2.9926 6.6081 6.6266 6.8550 6.8557 7.5684 7.5730 7.7942 7.8623 8.7233 8.7233 8.9091 8.9683 11.6597 11.6641 11.7956 11.7974 13.8587 13.8600 13.9122 13.9193 13.9725 13.9942 15.3015 15.3533 k = 0.4811 0.2777 0.2660 ( 4275 PWs) bands (ev): -44.8734 -44.8733 -21.5761 -21.5750 -20.9285 -20.9281 -20.9173 -20.9172 2.9862 2.9985 6.6058 6.6293 6.8598 6.8613 7.5702 7.5755 7.7885 7.8747 8.7302 8.7302 8.9023 8.9771 11.6352 11.6420 11.7811 11.7844 13.8354 13.8398 13.9117 13.9214 13.9724 13.9985 15.3191 15.3860 k = 0.4773 0.2756 0.2784 ( 4275 PWs) bands (ev): -44.8734 -44.8732 -21.5762 -21.5749 -20.9285 -20.9280 -20.9174 -20.9173 2.9908 3.0055 6.6036 6.6324 6.8654 6.8679 7.5727 7.5784 7.7830 7.8881 8.7386 8.7387 8.8957 8.9865 11.6045 11.6145 11.7646 11.7699 13.8093 13.8170 13.9117 13.9237 13.9727 14.0031 15.3349 15.4187 k = 0.4735 0.2734 0.2907 ( 4273 PWs) bands (ev): -44.8734 -44.8732 -21.5763 -21.5748 -20.9285 -20.9279 -20.9175 -20.9174 2.9963 3.0133 6.6017 6.6360 6.8717 6.8754 7.5757 7.5817 7.7779 7.9024 8.7484 8.7484 8.8891 8.9966 11.5677 11.5813 11.7466 11.7543 13.7813 13.7926 13.9120 13.9263 13.9736 14.0080 15.3454 15.4477 k = 0.4697 0.2712 0.3031 ( 4267 PWs) bands (ev): -44.8734 -44.8732 -21.5764 -21.5747 -20.9285 -20.9278 -20.9176 -20.9175 3.0027 3.0221 6.6001 6.6402 6.8785 6.8839 7.5792 7.5854 7.7729 7.9175 8.7594 8.7594 8.8828 9.0075 11.5250 11.5429 11.7272 11.7378 13.7522 13.7675 13.9128 13.9290 13.9748 14.0132 15.3472 15.4694 k = 0.4659 0.2690 0.3155 ( 4270 PWs) bands (ev): -44.8734 -44.8732 -21.5765 -21.5746 -20.9285 -20.9277 -20.9177 -20.9176 3.0101 3.0317 6.5989 6.6451 6.8859 6.8932 7.5831 7.5896 7.7681 7.9332 8.7712 8.7716 8.8772 9.0193 11.4767 11.4994 11.7068 11.7203 13.7228 13.7421 13.9139 13.9319 13.9764 14.0187 15.3375 15.4799 k = 0.4621 0.2668 0.3278 ( 4272 PWs) bands (ev): -44.8734 -44.8731 -21.5766 -21.5745 -20.9285 -20.9276 -20.9179 -20.9177 3.0182 3.0420 6.5981 6.6509 6.8936 6.9033 7.5874 7.5944 7.7633 7.9495 8.7832 8.7849 8.8727 9.0321 11.4234 11.4513 11.6853 11.7021 13.6936 13.7170 13.9153 13.9348 13.9784 14.0245 15.3150 15.4762 k = 0.4583 0.2646 0.3402 ( 4282 PWs) bands (ev): -44.8734 -44.8731 -21.5767 -21.5745 -20.9285 -20.9275 -20.9180 -20.9179 3.0272 3.0530 6.5979 6.6574 6.9018 6.9141 7.5918 7.5998 7.7586 7.9662 8.7941 8.7990 8.8708 9.0460 11.3655 11.3993 11.6628 11.6831 13.6651 13.6926 13.9171 13.9377 13.9808 14.0305 15.2796 15.4566 k = 0.4545 0.2624 0.3526 ( 4280 PWs) bands (ev): -44.8734 -44.8731 -21.5768 -21.5744 -20.9285 -20.9274 -20.9182 -20.9180 3.0368 3.0647 6.5981 6.6649 6.9103 6.9256 7.5964 7.6060 7.7541 7.9830 8.8016 8.8139 8.8737 9.0611 11.3036 11.3436 11.6394 11.6635 13.6375 13.6691 13.9192 13.9406 13.9835 14.0367 15.2328 15.4214 k = 0.4508 0.2602 0.3649 ( 4280 PWs) bands (ev): -44.8734 -44.8731 -21.5769 -21.5743 -20.9285 -20.9273 -20.9184 -20.9181 3.0471 3.0769 6.5988 6.6733 6.9193 6.9378 7.6010 7.6130 7.7496 7.9998 8.8037 8.8293 8.8832 9.0775 11.2381 11.2851 11.6152 11.6432 13.6111 13.6467 13.9216 13.9435 13.9865 14.0431 15.1768 15.3726 k = 0.4470 0.2581 0.3773 ( 4281 PWs) bands (ev): -44.8734 -44.8730 -21.5770 -21.5743 -20.9285 -20.9272 -20.9186 -20.9183 3.0579 3.0897 6.5999 6.6825 6.9287 6.9507 7.6054 7.6209 7.7453 8.0164 8.8009 8.8451 8.8990 9.0953 11.1697 11.2241 11.5903 11.6224 13.5860 13.6257 13.9244 13.9464 13.9897 14.0496 15.1139 15.3129 k = 0.4432 0.2559 0.3897 ( 4279 PWs) bands (ev): -44.8734 -44.8730 -21.5771 -21.5742 -20.9285 -20.9271 -20.9188 -20.9184 3.0692 3.1027 6.6013 6.6925 6.9386 6.9644 7.6095 7.6298 7.7411 8.0326 8.7946 8.8612 8.9194 9.1143 11.0988 11.1613 11.5648 11.6012 13.5625 13.6060 13.9275 13.9491 13.9932 14.0563 15.0464 15.2451 k = 0.4394 0.2537 0.4021 ( 4277 PWs) bands (ev): -44.8734 -44.8730 -21.5772 -21.5742 -20.9285 -20.9269 -20.9191 -20.9186 3.0809 3.1161 6.6029 6.7030 6.9493 6.9790 7.6130 7.6396 7.7374 8.0482 8.7863 8.8772 8.9430 9.1346 11.0260 11.0972 11.5388 11.5797 13.5405 13.5877 13.9310 13.9516 13.9969 14.0630 14.9764 15.1719 k = 0.4356 0.2515 0.4144 ( 4271 PWs) bands (ev): -44.8734 -44.8729 -21.5773 -21.5741 -20.9285 -20.9268 -20.9193 -20.9187 3.0929 3.1297 6.6047 6.7141 6.9607 6.9946 7.6158 7.6505 7.7340 8.0630 8.7766 8.8933 8.9690 9.1559 10.9519 11.0324 11.5125 11.5580 13.5201 13.5709 13.9348 13.9538 14.0007 14.0698 14.9055 15.0955 k = 0.4318 0.2493 0.4268 ( 4269 PWs) bands (ev): -44.8733 -44.8729 -21.5774 -21.5741 -20.9285 -20.9267 -20.9195 -20.9188 3.1052 3.1434 6.6063 6.7253 6.9732 7.0113 7.6176 7.6624 7.7314 8.0768 8.7659 8.9091 8.9968 9.1780 10.8770 10.9676 11.4861 11.5364 13.5013 13.5555 13.9389 13.9556 14.0047 14.0767 14.8351 15.0176 k = 0.4280 0.2471 0.4392 ( 4265 PWs) bands (ev): -44.8733 -44.8729 -21.5775 -21.5741 -20.9285 -20.9265 -20.9198 -20.9190 3.1175 3.1570 6.6078 6.7364 6.9869 7.0292 7.6181 7.6753 7.7297 8.0895 8.7545 8.9248 9.0261 9.2006 10.8020 10.9035 11.4597 11.5148 13.4842 13.5416 13.9435 13.9569 14.0088 14.0834 14.7665 14.9395 k = 0.4242 0.2449 0.4515 ( 4266 PWs) bands (ev): -44.8733 -44.8729 -21.5775 -21.5740 -20.9285 -20.9264 -20.9200 -20.9191 3.1299 3.1706 6.6089 6.7471 7.0022 7.0484 7.6171 7.6892 7.7291 8.1009 8.7426 8.9401 9.0564 9.2232 10.7275 10.8406 11.4335 11.4935 13.4686 13.5292 13.9483 13.9576 14.0131 14.0902 14.7007 14.8626 k = 0.4205 0.2427 0.4639 ( 4262 PWs) bands (ev): -44.8733 -44.8728 -21.5776 -21.5740 -20.9285 -20.9262 -20.9203 -20.9192 3.1422 3.1840 6.6095 6.7570 7.0192 7.0689 7.6144 7.7039 7.7297 8.1110 8.7303 8.9551 9.0874 9.2454 10.6542 10.7799 11.4078 11.4726 13.4547 13.5182 13.9535 13.9573 14.0175 14.0967 14.6386 14.7876 k = 0.4167 0.2406 0.4763 ( 4258 PWs) bands (ev): -44.8733 -44.8728 -21.5776 -21.5740 -20.9286 -20.9261 -20.9205 -20.9193 3.1543 3.1970 6.6094 6.7658 7.0382 7.0909 7.6100 7.7195 7.7318 8.1195 8.7178 8.9697 9.1186 9.2664 10.5829 10.7221 11.3825 11.4522 13.4423 13.5085 13.9559 13.9590 14.0219 14.1031 14.5809 14.7155 k = 0.4129 0.2384 0.4887 ( 4262 PWs) bands (ev): -44.8733 -44.8728 -21.5777 -21.5740 -20.9286 -20.9259 -20.9208 -20.9194 3.1661 3.2096 6.6085 6.7732 7.0593 7.1144 7.6039 7.7353 7.7358 8.1264 8.7053 8.9838 9.1496 9.2857 10.5143 10.6681 11.3581 11.4325 13.4314 13.5003 13.9532 13.9647 14.0263 14.1091 14.5283 14.6468 k = 0.4091 0.2362 0.5010 ( 4262 PWs) bands (ev): -44.8733 -44.8728 -21.5777 -21.5740 -20.9286 -20.9258 -20.9210 -20.9195 3.1776 3.2217 6.6068 6.7788 7.0826 7.1391 7.5964 7.7400 7.7526 8.1317 8.6928 8.9975 9.1796 9.3025 10.4495 10.6189 11.3346 11.4135 13.4219 13.4933 13.9491 13.9707 14.0307 14.1147 14.4812 14.5823 k = 0.4053 0.2340 0.5134 ( 4264 PWs) bands (ev): -44.8732 -44.8728 -21.5778 -21.5740 -20.9286 -20.9256 -20.9212 -20.9196 3.1885 3.2331 6.6041 6.7825 7.1081 7.1650 7.5877 7.7459 7.7699 8.1355 8.6807 9.0106 9.2081 9.3160 10.3894 10.5754 11.3122 11.3954 13.4138 13.4875 13.9435 13.9766 14.0348 14.1197 14.4402 14.5225 k = 0.4015 0.2318 0.5258 ( 4262 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5740 -20.9287 -20.9255 -20.9215 -20.9197 3.1988 3.2438 6.6003 6.7841 7.1355 7.1918 7.5783 7.7529 7.7875 8.1378 8.6692 9.0231 9.2341 9.3255 10.3351 10.5384 11.2912 11.3783 13.4068 13.4829 13.9366 13.9824 14.0383 14.1238 14.4053 14.4680 k = 0.3977 0.2296 0.5381 ( 4259 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5740 -20.9287 -20.9254 -20.9217 -20.9197 3.2084 3.2536 6.5955 6.7834 7.1646 7.2192 7.5684 7.7608 7.8052 8.1389 8.6583 9.0350 9.2568 9.3304 10.2878 10.5088 11.2716 11.3621 13.4010 13.4794 13.9287 13.9877 14.0408 14.1267 14.3764 14.4193 k = 0.3939 0.2274 0.5505 ( 4263 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5740 -20.9287 -20.9253 -20.9219 -20.9198 3.2171 3.2624 6.5896 6.7804 7.1948 7.2466 7.5588 7.7696 7.8229 8.1392 8.6484 9.0461 9.2753 9.3304 10.2485 10.4870 11.2537 11.3471 13.3962 13.4768 13.9202 13.9921 14.0417 14.1282 14.3534 14.3767 k = 0.3902 0.2253 0.5629 ( 4262 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5740 -20.9288 -20.9252 -20.9221 -20.9198 3.2249 3.2701 6.5825 6.7750 7.2256 7.2735 7.5499 7.7792 7.8405 8.1391 8.6395 9.0565 9.2887 9.3252 10.2183 10.4734 11.2375 11.3333 13.3922 13.4749 13.9119 13.9947 14.0398 14.1279 14.3357 14.3402 k = 0.3864 0.2231 0.5753 ( 4258 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9251 -20.9222 -20.9199 3.2315 3.2766 6.5743 6.7671 7.2561 7.2992 7.5426 7.7897 7.8579 8.1394 8.6319 9.0660 9.2965 9.3153 10.1979 10.4678 11.2231 11.3207 13.3890 13.4737 13.9045 13.9945 14.0339 14.1258 14.3088 14.3226 k = 0.3826 0.2209 0.5876 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9223 -20.9199 3.2370 3.2817 6.5649 6.7566 7.2852 7.3228 7.5381 7.8010 7.8748 8.1408 8.6254 9.0746 9.2986 9.3009 10.1877 10.4698 11.2108 11.3093 13.3864 13.4731 13.8987 13.9899 14.0221 14.1218 14.2805 14.3136 k = 0.3788 0.2187 0.6000 ( 4254 PWs) bands (ev): -44.8732 -44.8727 -21.5779 -21.5741 -20.9288 -20.9250 -20.9224 -20.9199 3.2412 3.2854 6.5543 6.7434 7.3113 7.3435 7.5377 7.8132 7.8911 8.1443 8.6203 9.0823 9.2831 9.2951 10.1873 10.4788 11.2005 11.2992 13.3844 13.4728 13.8950 13.9786 14.0025 14.1158 14.2540 14.3078 k = 0.3750 0.2165 0.6124 ( 4246 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2439 3.2875 6.5424 6.7277 7.3329 7.3607 7.5427 7.8263 7.9067 8.1510 8.6163 9.0891 9.2626 9.2871 10.1962 10.4939 11.1923 11.2903 13.3831 13.4728 13.8936 13.9581 13.9744 14.1078 14.2328 14.3048 k = 0.6250-0.0722 0.4082 ( 4246 PWs) bands (ev): -44.8732 -44.8727 -21.5778 -21.5741 -20.9288 -20.9250 -20.9225 -20.9199 3.2439 3.2875 6.5424 6.7277 7.3329 7.3607 7.5427 7.8263 7.9067 8.1510 8.6163 9.0891 9.2626 9.2871 10.1962 10.4939 11.1923 11.2903 13.3831 13.4728 13.8936 13.9581 13.9744 14.1078 14.2328 14.3048 k = 0.6184-0.0836 0.4082 ( 4256 PWs) bands (ev): -44.8731 -44.8727 -21.5778 -21.5742 -20.9289 -20.9250 -20.9225 -20.9199 3.2468 3.2891 6.5211 6.6978 7.3642 7.3855 7.5570 7.8521 7.9317 8.1672 8.6114 9.1001 9.2250 9.2683 10.2226 10.5267 11.1805 11.2764 13.3809 13.4722 13.8860 13.9061 13.9229 14.0938 14.2073 14.3017 k = 0.6118-0.0950 0.4082 ( 4252 PWs) bands (ev): -44.8731 -44.8727 -21.5778 -21.5743 -20.9289 -20.9251 -20.9225 -20.9199 3.2488 3.2897 6.5003 6.6679 7.3930 7.4077 7.5708 7.8817 7.9533 8.1866 8.6082 9.1109 9.1868 9.2474 10.2558 10.5626 11.1700 11.2634 13.3780 13.4701 13.8326 13.8418 13.9141 14.0830 14.1901 14.2977 k = 0.6053-0.1064 0.4082 ( 4252 PWs) bands (ev): -44.8731 -44.8727 -21.5777 -21.5743 -20.9289 -20.9252 -20.9225 -20.9199 3.2499 3.2892 6.4803 6.6383 7.4197 7.4274 7.5837 7.9142 7.9706 8.2093 8.6063 9.1216 9.1484 9.2254 10.2952 10.6011 11.1610 11.2513 13.3743 13.4663 13.7614 13.7702 13.9219 14.0763 14.1790 14.2886 k = 0.5987-0.1177 0.4082 ( 4252 PWs) bands (ev): -44.8731 -44.8727 -21.5777 -21.5744 -20.9289 -20.9253 -20.9224 -20.9199 3.2505 3.2880 6.4611 6.6093 7.4448 7.4450 7.5955 7.9490 7.9833 8.2349 8.6054 9.1093 9.1328 9.2033 10.3400 10.6416 11.1537 11.2402 13.3701 13.4608 13.6873 13.6956 13.9335 14.0733 14.1716 14.2742 k = 0.5921-0.1291 0.4082 ( 4252 PWs) bands (ev): -44.8731 -44.8727 -21.5776 -21.5745 -20.9289 -20.9255 -20.9223 -20.9199 3.2504 3.2861 6.4430 6.5811 7.4608 7.4686 7.6061 7.9853 7.9913 8.2625 8.6052 9.0712 9.1428 9.1820 10.3894 10.6834 11.1483 11.2302 13.3656 13.4534 13.6130 13.6213 13.9473 14.0734 14.1663 14.2595 k = 0.5855-0.1405 0.4082 ( 4250 PWs) bands (ev): -44.8731 -44.8727 -21.5775 -21.5746 -20.9289 -20.9256 -20.9221 -20.9199 3.2500 3.2837 6.4260 6.5539 7.4751 7.4917 7.6154 7.9949 8.0222 8.2912 8.6051 9.0336 9.1525 9.1624 10.4424 10.7256 11.1450 11.2214 13.3608 13.4434 13.5401 13.5500 13.9626 14.0762 14.1623 14.2462 k = 0.5789-0.1519 0.4082 ( 4250 PWs) bands (ev): -44.8731 -44.8727 -21.5774 -21.5747 -20.9288 -20.9258 -20.9220 -20.9199 3.2494 3.2809 6.4102 6.5279 7.4883 7.5142 7.6233 7.9945 8.0592 8.3203 8.6045 8.9966 9.1455 9.1616 10.4980 10.7671 11.1442 11.2138 13.3558 13.4269 13.4696 13.4868 13.9790 14.0811 14.1590 14.2345 k = 0.5724-0.1633 0.4082 ( 4252 PWs) bands (ev): -44.8730 -44.8727 -21.5773 -21.5748 -20.9288 -20.9260 -20.9219 -20.9200 3.2485 3.2778 6.3958 6.5033 7.5005 7.5366 7.6299 7.9905 8.0958 8.3488 8.6030 8.9606 9.1319 9.1699 10.5551 10.8067 11.1465 11.2077 13.3509 13.3889 13.4024 13.4476 13.9961 14.0876 14.1563 14.2241 k = 0.5658-0.1747 0.4082 ( 4246 PWs) bands (ev): -44.8730 -44.8727 -21.5772 -21.5749 -20.9288 -20.9262 -20.9217 -20.9200 3.2475 3.2745 6.3827 6.4800 7.5121 7.5589 7.6351 7.9833 8.1316 8.3763 8.6002 8.9257 9.1220 9.1773 10.6126 10.8431 11.1522 11.2032 13.3330 13.3390 13.3463 13.4297 14.0136 14.0954 14.1541 14.2147 k = 0.5592-0.1861 0.4082 ( 4248 PWs) bands (ev): -44.8730 -44.8727 -21.5772 -21.5750 -20.9287 -20.9264 -20.9216 -20.9200 3.2465 3.2711 6.3711 6.4584 7.5232 7.5813 7.6388 7.9731 8.1663 8.4021 8.5960 8.8921 9.1162 9.1836 10.6691 10.8750 11.1617 11.2006 13.2765 13.2801 13.3417 13.4166 14.0313 14.1041 14.1523 14.2062 k = 0.5526-0.1975 0.4082 ( 4258 PWs) bands (ev): -44.8730 -44.8727 -21.5770 -21.5751 -20.9287 -20.9266 -20.9214 -20.9200 3.2456 3.2676 6.3610 6.4383 7.5340 7.6040 7.6411 7.9603 8.1998 8.4257 8.5906 8.8599 9.1143 9.1886 10.7234 10.9015 11.1750 11.2003 13.2235 13.2261 13.3376 13.4047 14.0489 14.1134 14.1509 14.1986 k = 0.5461-0.2089 0.4082 ( 4258 PWs) bands (ev): -44.8730 -44.8728 -21.5769 -21.5752 -20.9286 -20.9268 -20.9213 -20.9200 3.2448 3.2643 6.3525 6.4199 7.5445 7.6269 7.6420 7.9452 8.2319 8.4461 8.5848 8.8290 9.1160 9.1923 10.7738 10.9224 11.1913 11.2024 13.1755 13.1774 13.3340 13.3933 14.0661 14.1229 14.1500 14.1918 k = 0.5395-0.2203 0.4082 ( 4254 PWs) bands (ev): -44.8730 -44.8728 -21.5768 -21.5753 -20.9285 -20.9269 -20.9211 -20.9201 3.2442 3.2610 6.3457 6.4032 7.5548 7.6409 7.6507 7.9280 8.2625 8.4620 8.5803 8.7996 9.1206 9.1944 10.8191 10.9378 11.2073 11.2093 13.1330 13.1343 13.3310 13.3822 14.0827 14.1320 14.1498 14.1857 k = 0.5329-0.2317 0.4082 ( 4248 PWs) bands (ev): -44.8729 -44.8728 -21.5767 -21.5755 -20.9284 -20.9271 -20.9210 -20.9201 3.2439 3.2579 6.3406 6.3884 7.5650 7.6391 7.6743 7.9090 8.2917 8.4712 8.5798 8.7716 9.1276 9.1949 10.8581 10.9487 11.2151 11.2271 13.0963 13.0973 13.3287 13.3718 14.0984 14.1394 14.1514 14.1805 k = 0.5263-0.2431 0.4082 ( 4240 PWs) bands (ev): -44.8729 -44.8728 -21.5766 -21.5756 -20.9284 -20.9273 -20.9209 -20.9202 3.2438 3.2551 6.3371 6.3753 7.5749 7.6357 7.6984 7.8885 8.3194 8.4718 8.5854 8.7450 9.1361 9.1937 10.8900 10.9558 11.2252 11.2430 13.0659 13.0665 13.3275 13.3621 14.1127 14.1434 14.1560 14.1761 k = 0.5197-0.2545 0.4082 ( 4252 PWs) bands (ev): -44.8729 -44.8728 -21.5765 -21.5757 -20.9283 -20.9274 -20.9208 -20.9202 3.2440 3.2525 6.3355 6.3640 7.5846 7.6311 7.7227 7.8667 8.3457 8.4645 8.5970 8.7197 9.1455 9.1909 10.9149 10.9597 11.2367 11.2555 13.0419 13.0423 13.3272 13.3533 14.1253 14.1449 14.1620 14.1728 k = 0.5132-0.2659 0.4082 ( 4252 PWs) bands (ev): -44.8729 -44.8728 -21.5763 -21.5758 -20.9281 -20.9276 -20.9206 -20.9203 3.2446 3.2503 6.3357 6.3547 7.5939 7.6254 7.7472 7.8439 8.3704 8.4515 8.6128 8.6958 9.1551 9.1864 10.9333 10.9609 11.2482 11.2635 13.0247 13.0249 13.3282 13.3456 14.1352 14.1455 14.1670 14.1709 k = 0.5066-0.2773 0.4082 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5762 -21.5760 -20.9280 -20.9278 -20.9205 -20.9204 3.2455 3.2483 6.3376 6.3471 7.6028 7.6186 7.7718 7.8203 8.3936 8.4346 8.6313 8.6730 9.1644 9.1803 10.9462 10.9593 11.2579 11.2665 13.0143 13.0144 13.3305 13.3392 14.1417 14.1457 14.1698 14.1704 k = 0.5000-0.2887 0.4082 ( 4264 PWs) bands (ev): -44.8729 -44.8729 -21.5761 -21.5761 -20.9279 -20.9279 -20.9204 -20.9204 3.2467 3.2467 6.3415 6.3415 7.6111 7.6111 7.7962 7.7962 8.4151 8.4151 8.6515 8.6515 9.1729 9.1729 10.9546 10.9546 11.2644 11.2644 13.0108 13.0108 13.3341 13.3341 14.1448 14.1448 14.1706 14.1706 Writing output data file TiGePt.save init_run : 0.78s CPU 0.44s WALL ( 1 calls) electrons : 335.37s CPU 221.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 335.36s CPU 221.42s 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 : 0.16s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.37s WALL ( 354 calls) cegterg : 313.16s CPU 207.93s WALL ( 767 calls) Called by sum_band: Called by *egterg: h_psi : 222.31s CPU 135.83s WALL ( 12325 calls) s_psi : 4.66s CPU 3.05s WALL ( 12325 calls) g_psi : 0.46s CPU 0.31s WALL ( 11204 calls) cdiaghg : 76.99s CPU 59.39s WALL ( 11558 calls) cegterg:over : 9.66s CPU 6.93s WALL ( 11204 calls) cegterg:upda : 8.17s CPU 5.87s WALL ( 11204 calls) cegterg:last : 5.06s CPU 3.62s WALL ( 2337 calls) cdiaghg:chol : 4.41s CPU 3.36s WALL ( 11558 calls) cdiaghg:inve : 2.09s CPU 1.57s WALL ( 11558 calls) cdiaghg:para : 4.13s CPU 3.36s WALL ( 23116 calls) Called by h_psi: h_psi:vloc : 206.35s CPU 125.06s WALL ( 12325 calls) h_psi:vnl : 15.63s CPU 10.49s WALL ( 12325 calls) add_vuspsi : 8.85s CPU 5.70s WALL ( 12325 calls) General routines calbec : 6.70s CPU 4.75s WALL ( 12325 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 196.15s CPU 118.01s WALL ( 940684 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.40s CPU 0.66s WALL ( 708 calls) Parallel routines fft_scatter : 72.23s CPU 48.53s WALL ( 940707 calls) PWSCF : 5m48.34s CPU 4m 6.17s WALL This run was terminated on: 4: 5:23 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=