Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:37:28 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: ./VFeSb.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 75 22 6 2575 409 66 Max 76 23 7 2578 425 69 Sum 2713 805 241 92769 15065 2421 bravais-lattice index = 14 lattice parameter (alat) = 7.7809 a.u. unit-cell volume = 333.1017 (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 = 48.0000 Ry charge density cutoff = 646.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.780914 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) V 13.00 50.94150 V( 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= 363 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0092593 -0.0053458 0.0075602), wk = 0.0027548 k( 3) = ( 0.0185185 -0.0106917 0.0151203), wk = 0.0027548 k( 4) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0027548 k( 5) = ( 0.0370370 -0.0213833 0.0302406), wk = 0.0027548 k( 6) = ( 0.0462963 -0.0267292 0.0378008), wk = 0.0027548 k( 7) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0027548 k( 8) = ( 0.0648148 -0.0374208 0.0529211), wk = 0.0027548 k( 9) = ( 0.0740741 -0.0427667 0.0604812), wk = 0.0027548 k( 10) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0027548 k( 11) = ( 0.0925926 -0.0534584 0.0756015), wk = 0.0027548 k( 12) = ( 0.1018518 -0.0588042 0.0831617), wk = 0.0027548 k( 13) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0027548 k( 14) = ( 0.1203704 -0.0694959 0.0982820), wk = 0.0027548 k( 15) = ( 0.1296296 -0.0748417 0.1058421), wk = 0.0027548 k( 16) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0027548 k( 17) = ( 0.1481482 -0.0855334 0.1209625), wk = 0.0027548 k( 18) = ( 0.1574074 -0.0908792 0.1285226), wk = 0.0027548 k( 19) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0027548 k( 20) = ( 0.1759259 -0.1015709 0.1436429), wk = 0.0027548 k( 21) = ( 0.1851852 -0.1069167 0.1512031), wk = 0.0027548 k( 22) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0027548 k( 23) = ( 0.2037037 -0.1176084 0.1663234), wk = 0.0027548 k( 24) = ( 0.2129630 -0.1229542 0.1738835), wk = 0.0027548 k( 25) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0027548 k( 26) = ( 0.2314815 -0.1336459 0.1890038), wk = 0.0027548 k( 27) = ( 0.2407407 -0.1389917 0.1965640), wk = 0.0027548 k( 28) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0027548 k( 29) = ( 0.2592593 -0.1496834 0.2116843), wk = 0.0027548 k( 30) = ( 0.2685185 -0.1550292 0.2192445), wk = 0.0027548 k( 31) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0027548 k( 32) = ( 0.2870370 -0.1657209 0.2343648), wk = 0.0027548 k( 33) = ( 0.2962963 -0.1710667 0.2419249), wk = 0.0027548 k( 34) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0027548 k( 35) = ( 0.3148148 -0.1817584 0.2570452), wk = 0.0027548 k( 36) = ( 0.3240741 -0.1871043 0.2646054), wk = 0.0027548 k( 37) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0027548 k( 38) = ( 0.3425926 -0.1977959 0.2797257), wk = 0.0027548 k( 39) = ( 0.3518519 -0.2031418 0.2872858), wk = 0.0027548 k( 40) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0027548 k( 41) = ( 0.3703704 -0.2138334 0.3024061), wk = 0.0027548 k( 42) = ( 0.3796296 -0.2191793 0.3099663), wk = 0.0027548 k( 43) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0027548 k( 44) = ( 0.3981481 -0.2298709 0.3250866), wk = 0.0027548 k( 45) = ( 0.4074074 -0.2352168 0.3326468), wk = 0.0027548 k( 46) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0027548 k( 47) = ( 0.4259259 -0.2459085 0.3477671), wk = 0.0027548 k( 48) = ( 0.4351852 -0.2512543 0.3553272), wk = 0.0027548 k( 49) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0027548 k( 50) = ( 0.4537037 -0.2619460 0.3704475), wk = 0.0027548 k( 51) = ( 0.4629630 -0.2672918 0.3780077), wk = 0.0027548 k( 52) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0027548 k( 53) = ( 0.4814815 -0.2779835 0.3931280), wk = 0.0027548 k( 54) = ( 0.4907407 -0.2833293 0.4006881), wk = 0.0027548 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 k( 56) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 k( 57) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0027548 k( 58) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0027548 k( 59) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0027548 k( 60) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0027548 k( 61) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0027548 k( 62) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0027548 k( 63) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0027548 k( 64) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0027548 k( 65) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0027548 k( 66) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0027548 k( 67) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0027548 k( 68) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0027548 k( 69) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0027548 k( 70) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0027548 k( 71) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0027548 k( 72) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0027548 k( 73) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0027548 k( 74) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0027548 k( 75) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0027548 k( 76) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0027548 k( 77) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0027548 k( 78) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0027548 k( 79) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0027548 k( 80) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0027548 k( 81) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0027548 k( 82) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0027548 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 84) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 85) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0027548 k( 86) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0027548 k( 87) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0027548 k( 88) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0027548 k( 89) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0027548 k( 90) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0027548 k( 91) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0027548 k( 92) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0027548 k( 93) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0027548 k( 94) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0027548 k( 95) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0027548 k( 96) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0027548 k( 97) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0027548 k( 98) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0027548 k( 99) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0027548 k( 100) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0027548 k( 101) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0027548 k( 102) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0027548 k( 103) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0027548 k( 104) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 105) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 106) = ( 0.3685345 0.2127735 0.6018143), wk = 0.0027548 k( 107) = ( 0.3620690 0.2090406 0.5912561), wk = 0.0027548 k( 108) = ( 0.3556034 0.2053077 0.5806980), wk = 0.0027548 k( 109) = ( 0.3491379 0.2015749 0.5701399), wk = 0.0027548 k( 110) = ( 0.3426724 0.1978420 0.5595817), wk = 0.0027548 k( 111) = ( 0.3362069 0.1941091 0.5490236), wk = 0.0027548 k( 112) = ( 0.3297414 0.1903763 0.5384654), wk = 0.0027548 k( 113) = ( 0.3232759 0.1866434 0.5279073), wk = 0.0027548 k( 114) = ( 0.3168103 0.1829105 0.5173491), wk = 0.0027548 k( 115) = ( 0.3103448 0.1791777 0.5067910), wk = 0.0027548 k( 116) = ( 0.3038793 0.1754448 0.4962328), wk = 0.0027548 k( 117) = ( 0.2974138 0.1717119 0.4856747), wk = 0.0027548 k( 118) = ( 0.2909483 0.1679791 0.4751165), wk = 0.0027548 k( 119) = ( 0.2844828 0.1642462 0.4645584), wk = 0.0027548 k( 120) = ( 0.2780172 0.1605133 0.4540003), wk = 0.0027548 k( 121) = ( 0.2715517 0.1567805 0.4434421), wk = 0.0027548 k( 122) = ( 0.2650862 0.1530476 0.4328840), wk = 0.0027548 k( 123) = ( 0.2586207 0.1493147 0.4223258), wk = 0.0027548 k( 124) = ( 0.2521552 0.1455819 0.4117677), wk = 0.0027548 k( 125) = ( 0.2456897 0.1418490 0.4012095), wk = 0.0027548 k( 126) = ( 0.2392241 0.1381161 0.3906514), wk = 0.0027548 k( 127) = ( 0.2327586 0.1343833 0.3800932), wk = 0.0027548 k( 128) = ( 0.2262931 0.1306504 0.3695351), wk = 0.0027548 k( 129) = ( 0.2198276 0.1269175 0.3589769), wk = 0.0027548 k( 130) = ( 0.2133621 0.1231846 0.3484188), wk = 0.0027548 k( 131) = ( 0.2068966 0.1194518 0.3378607), wk = 0.0027548 k( 132) = ( 0.2004310 0.1157189 0.3273025), wk = 0.0027548 k( 133) = ( 0.1939655 0.1119860 0.3167444), wk = 0.0027548 k( 134) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0027548 k( 135) = ( 0.1810345 0.1045203 0.2956281), wk = 0.0027548 k( 136) = ( 0.1745690 0.1007874 0.2850699), wk = 0.0027548 k( 137) = ( 0.1681034 0.0970546 0.2745118), wk = 0.0027548 k( 138) = ( 0.1616379 0.0933217 0.2639536), wk = 0.0027548 k( 139) = ( 0.1551724 0.0895888 0.2533955), wk = 0.0027548 k( 140) = ( 0.1487069 0.0858560 0.2428373), wk = 0.0027548 k( 141) = ( 0.1422414 0.0821231 0.2322792), wk = 0.0027548 k( 142) = ( 0.1357759 0.0783902 0.2217211), wk = 0.0027548 k( 143) = ( 0.1293103 0.0746574 0.2111629), wk = 0.0027548 k( 144) = ( 0.1228448 0.0709245 0.2006048), wk = 0.0027548 k( 145) = ( 0.1163793 0.0671916 0.1900466), wk = 0.0027548 k( 146) = ( 0.1099138 0.0634588 0.1794885), wk = 0.0027548 k( 147) = ( 0.1034483 0.0597259 0.1689303), wk = 0.0027548 k( 148) = ( 0.0969828 0.0559930 0.1583722), wk = 0.0027548 k( 149) = ( 0.0905172 0.0522602 0.1478140), wk = 0.0027548 k( 150) = ( 0.0840517 0.0485273 0.1372559), wk = 0.0027548 k( 151) = ( 0.0775862 0.0447944 0.1266977), wk = 0.0027548 k( 152) = ( 0.0711207 0.0410615 0.1161396), wk = 0.0027548 k( 153) = ( 0.0646552 0.0373287 0.1055815), wk = 0.0027548 k( 154) = ( 0.0581897 0.0335958 0.0950233), wk = 0.0027548 k( 155) = ( 0.0517241 0.0298629 0.0844652), wk = 0.0027548 k( 156) = ( 0.0452586 0.0261301 0.0739070), wk = 0.0027548 k( 157) = ( 0.0387931 0.0223972 0.0633489), wk = 0.0027548 k( 158) = ( 0.0323276 0.0186643 0.0527907), wk = 0.0027548 k( 159) = ( 0.0258621 0.0149315 0.0422326), wk = 0.0027548 k( 160) = ( 0.0193965 0.0111986 0.0316744), wk = 0.0027548 k( 161) = ( 0.0129310 0.0074657 0.0211163), wk = 0.0027548 k( 162) = ( 0.0064655 0.0037329 0.0105581), wk = 0.0027548 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 165) = ( 0.0106383 0.0061420 0.0043431), wk = 0.0027548 k( 166) = ( 0.0212766 0.0122841 0.0086861), wk = 0.0027548 k( 167) = ( 0.0319149 0.0184261 0.0130292), wk = 0.0027548 k( 168) = ( 0.0425532 0.0245681 0.0173723), wk = 0.0027548 k( 169) = ( 0.0531915 0.0307101 0.0217153), wk = 0.0027548 k( 170) = ( 0.0638298 0.0368521 0.0260584), wk = 0.0027548 k( 171) = ( 0.0744681 0.0429942 0.0304015), wk = 0.0027548 k( 172) = ( 0.0851064 0.0491362 0.0347445), wk = 0.0027548 k( 173) = ( 0.0957447 0.0552782 0.0390876), wk = 0.0027548 k( 174) = ( 0.1063830 0.0614202 0.0434307), wk = 0.0027548 k( 175) = ( 0.1170213 0.0675623 0.0477737), wk = 0.0027548 k( 176) = ( 0.1276596 0.0737043 0.0521168), wk = 0.0027548 k( 177) = ( 0.1382979 0.0798463 0.0564599), wk = 0.0027548 k( 178) = ( 0.1489362 0.0859883 0.0608029), wk = 0.0027548 k( 179) = ( 0.1595745 0.0921304 0.0651460), wk = 0.0027548 k( 180) = ( 0.1702128 0.0982724 0.0694891), wk = 0.0027548 k( 181) = ( 0.1808511 0.1044144 0.0738321), wk = 0.0027548 k( 182) = ( 0.1914894 0.1105564 0.0781752), wk = 0.0027548 k( 183) = ( 0.2021277 0.1166985 0.0825183), wk = 0.0027548 k( 184) = ( 0.2127660 0.1228405 0.0868613), wk = 0.0027548 k( 185) = ( 0.2234043 0.1289825 0.0912044), wk = 0.0027548 k( 186) = ( 0.2340425 0.1351245 0.0955475), wk = 0.0027548 k( 187) = ( 0.2446809 0.1412666 0.0998905), wk = 0.0027548 k( 188) = ( 0.2553191 0.1474086 0.1042336), wk = 0.0027548 k( 189) = ( 0.2659574 0.1535506 0.1085767), wk = 0.0027548 k( 190) = ( 0.2765957 0.1596926 0.1129197), wk = 0.0027548 k( 191) = ( 0.2872340 0.1658347 0.1172628), wk = 0.0027548 k( 192) = ( 0.2978723 0.1719767 0.1216059), wk = 0.0027548 k( 193) = ( 0.3085106 0.1781187 0.1259489), wk = 0.0027548 k( 194) = ( 0.3191489 0.1842607 0.1302920), wk = 0.0027548 k( 195) = ( 0.3297872 0.1904027 0.1346351), wk = 0.0027548 k( 196) = ( 0.3404255 0.1965448 0.1389781), wk = 0.0027548 k( 197) = ( 0.3510638 0.2026868 0.1433212), wk = 0.0027548 k( 198) = ( 0.3617021 0.2088288 0.1476643), wk = 0.0027548 k( 199) = ( 0.3723404 0.2149708 0.1520073), wk = 0.0027548 k( 200) = ( 0.3829787 0.2211129 0.1563504), wk = 0.0027548 k( 201) = ( 0.3936170 0.2272549 0.1606935), wk = 0.0027548 k( 202) = ( 0.4042553 0.2333969 0.1650365), wk = 0.0027548 k( 203) = ( 0.4148936 0.2395389 0.1693796), wk = 0.0027548 k( 204) = ( 0.4255319 0.2456810 0.1737227), wk = 0.0027548 k( 205) = ( 0.4361702 0.2518230 0.1780657), wk = 0.0027548 k( 206) = ( 0.4468085 0.2579650 0.1824088), wk = 0.0027548 k( 207) = ( 0.4574468 0.2641070 0.1867519), wk = 0.0027548 k( 208) = ( 0.4680851 0.2702491 0.1910949), wk = 0.0027548 k( 209) = ( 0.4787234 0.2763911 0.1954380), wk = 0.0027548 k( 210) = ( 0.4893617 0.2825331 0.1997811), wk = 0.0027548 k( 211) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 212) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 213) = ( 0.5036765 0.2780621 0.2101278), wk = 0.0027548 k( 214) = ( 0.5073529 0.2674490 0.2161314), wk = 0.0027548 k( 215) = ( 0.5110294 0.2568360 0.2221351), wk = 0.0027548 k( 216) = ( 0.5147059 0.2462229 0.2281387), wk = 0.0027548 k( 217) = ( 0.5183823 0.2356098 0.2341424), wk = 0.0027548 k( 218) = ( 0.5220588 0.2249968 0.2401461), wk = 0.0027548 k( 219) = ( 0.5257353 0.2143837 0.2461497), wk = 0.0027548 k( 220) = ( 0.5294118 0.2037707 0.2521534), wk = 0.0027548 k( 221) = ( 0.5330882 0.1931576 0.2581570), wk = 0.0027548 k( 222) = ( 0.5367647 0.1825446 0.2641607), wk = 0.0027548 k( 223) = ( 0.5404412 0.1719315 0.2701643), wk = 0.0027548 k( 224) = ( 0.5441177 0.1613185 0.2761680), wk = 0.0027548 k( 225) = ( 0.5477941 0.1507054 0.2821716), wk = 0.0027548 k( 226) = ( 0.5514706 0.1400923 0.2881753), wk = 0.0027548 k( 227) = ( 0.5551471 0.1294793 0.2941789), wk = 0.0027548 k( 228) = ( 0.5588235 0.1188662 0.3001826), wk = 0.0027548 k( 229) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0027548 k( 230) = ( 0.5661765 0.0976401 0.3121899), wk = 0.0027548 k( 231) = ( 0.5698529 0.0870271 0.3181935), wk = 0.0027548 k( 232) = ( 0.5735294 0.0764140 0.3241972), wk = 0.0027548 k( 233) = ( 0.5772059 0.0658010 0.3302008), wk = 0.0027548 k( 234) = ( 0.5808823 0.0551879 0.3362045), wk = 0.0027548 k( 235) = ( 0.5845588 0.0445748 0.3422081), wk = 0.0027548 k( 236) = ( 0.5882353 0.0339618 0.3482118), wk = 0.0027548 k( 237) = ( 0.5919118 0.0233487 0.3542154), wk = 0.0027548 k( 238) = ( 0.5955882 0.0127357 0.3602191), wk = 0.0027548 k( 239) = ( 0.5992647 0.0021226 0.3662227), wk = 0.0027548 k( 240) = ( 0.6029412 -0.0084904 0.3722264), wk = 0.0027548 k( 241) = ( 0.6066177 -0.0191035 0.3782300), wk = 0.0027548 k( 242) = ( 0.6102941 -0.0297166 0.3842337), wk = 0.0027548 k( 243) = ( 0.6139706 -0.0403296 0.3902373), wk = 0.0027548 k( 244) = ( 0.6176471 -0.0509427 0.3962410), wk = 0.0027548 k( 245) = ( 0.6213235 -0.0615557 0.4022446), wk = 0.0027548 k( 246) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 247) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 248) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0027548 k( 249) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0027548 k( 250) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0027548 k( 251) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0027548 k( 252) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0027548 k( 253) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0027548 k( 254) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0027548 k( 255) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0027548 k( 256) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0027548 k( 257) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0027548 k( 258) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0027548 k( 259) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0027548 k( 260) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0027548 k( 261) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0027548 k( 262) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0027548 k( 263) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0027548 k( 264) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0027548 k( 265) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0027548 k( 266) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0027548 k( 267) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 268) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0027548 k( 269) = ( 0.5000000 0.0074019 0.6019045), wk = 0.0027548 k( 270) = ( 0.5000000 0.0148038 0.5914366), wk = 0.0027548 k( 271) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0027548 k( 272) = ( 0.5000000 0.0296077 0.5705008), wk = 0.0027548 k( 273) = ( 0.5000000 0.0370096 0.5600329), wk = 0.0027548 k( 274) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0027548 k( 275) = ( 0.5000000 0.0518135 0.5390971), wk = 0.0027548 k( 276) = ( 0.5000000 0.0592154 0.5286292), wk = 0.0027548 k( 277) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0027548 k( 278) = ( 0.5000000 0.0740193 0.5076934), wk = 0.0027548 k( 279) = ( 0.5000000 0.0814212 0.4972255), wk = 0.0027548 k( 280) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0027548 k( 281) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0027548 k( 282) = ( 0.5000000 0.1036270 0.4658218), wk = 0.0027548 k( 283) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0027548 k( 284) = ( 0.5000000 0.1184308 0.4448860), wk = 0.0027548 k( 285) = ( 0.5000000 0.1258328 0.4344181), wk = 0.0027548 k( 286) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0027548 k( 287) = ( 0.5000000 0.1406366 0.4134822), wk = 0.0027548 k( 288) = ( 0.5000000 0.1480385 0.4030143), wk = 0.0027548 k( 289) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0027548 k( 290) = ( 0.5000000 0.1628424 0.3820785), wk = 0.0027548 k( 291) = ( 0.5000000 0.1702443 0.3716106), wk = 0.0027548 k( 292) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0027548 k( 293) = ( 0.5000000 0.1850482 0.3506748), wk = 0.0027548 k( 294) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0027548 k( 295) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0027548 k( 296) = ( 0.5000000 0.2072539 0.3192711), wk = 0.0027548 k( 297) = ( 0.5000000 0.2146559 0.3088032), wk = 0.0027548 k( 298) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0027548 k( 299) = ( 0.5000000 0.2294597 0.2878674), wk = 0.0027548 k( 300) = ( 0.5000000 0.2368617 0.2773995), wk = 0.0027548 k( 301) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0027548 k( 302) = ( 0.5000000 0.2516655 0.2564637), wk = 0.0027548 k( 303) = ( 0.5000000 0.2590674 0.2459958), wk = 0.0027548 k( 304) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0027548 k( 305) = ( 0.5000000 0.2738713 0.2250600), wk = 0.0027548 k( 306) = ( 0.5000000 0.2812732 0.2145921), wk = 0.0027548 k( 307) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 308) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0027548 k( 309) = ( 0.4963235 0.2865525 0.2161314), wk = 0.0027548 k( 310) = ( 0.4926471 0.2844299 0.2281387), wk = 0.0027548 k( 311) = ( 0.4889706 0.2823073 0.2401460), wk = 0.0027548 k( 312) = ( 0.4852941 0.2801847 0.2521533), wk = 0.0027548 k( 313) = ( 0.4816177 0.2780621 0.2641607), wk = 0.0027548 k( 314) = ( 0.4779412 0.2759395 0.2761680), wk = 0.0027548 k( 315) = ( 0.4742647 0.2738169 0.2881753), wk = 0.0027548 k( 316) = ( 0.4705882 0.2716942 0.3001826), wk = 0.0027548 k( 317) = ( 0.4669118 0.2695716 0.3121899), wk = 0.0027548 k( 318) = ( 0.4632353 0.2674490 0.3241972), wk = 0.0027548 k( 319) = ( 0.4595588 0.2653264 0.3362045), wk = 0.0027548 k( 320) = ( 0.4558823 0.2632038 0.3482118), wk = 0.0027548 k( 321) = ( 0.4522059 0.2610812 0.3602191), wk = 0.0027548 k( 322) = ( 0.4485294 0.2589586 0.3722264), wk = 0.0027548 k( 323) = ( 0.4448529 0.2568360 0.3842337), wk = 0.0027548 k( 324) = ( 0.4411765 0.2547134 0.3962410), wk = 0.0027548 k( 325) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0027548 k( 326) = ( 0.4338235 0.2504681 0.4202556), wk = 0.0027548 k( 327) = ( 0.4301471 0.2483455 0.4322629), wk = 0.0027548 k( 328) = ( 0.4264706 0.2462229 0.4442702), wk = 0.0027548 k( 329) = ( 0.4227941 0.2441003 0.4562775), wk = 0.0027548 k( 330) = ( 0.4191177 0.2419777 0.4682848), wk = 0.0027548 k( 331) = ( 0.4154412 0.2398551 0.4802921), wk = 0.0027548 k( 332) = ( 0.4117647 0.2377325 0.4922994), wk = 0.0027548 k( 333) = ( 0.4080882 0.2356099 0.5043067), wk = 0.0027548 k( 334) = ( 0.4044118 0.2334872 0.5163140), wk = 0.0027548 k( 335) = ( 0.4007353 0.2313646 0.5283213), wk = 0.0027548 k( 336) = ( 0.3970588 0.2292420 0.5403286), wk = 0.0027548 k( 337) = ( 0.3933823 0.2271194 0.5523359), wk = 0.0027548 k( 338) = ( 0.3897059 0.2249968 0.5643432), wk = 0.0027548 k( 339) = ( 0.3860294 0.2228742 0.5763505), wk = 0.0027548 k( 340) = ( 0.3823529 0.2207516 0.5883578), wk = 0.0027548 k( 341) = ( 0.3786765 0.2186290 0.6003651), wk = 0.0027548 k( 342) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0027548 k( 343) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0027548 k( 344) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0027548 k( 345) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0027548 k( 346) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0027548 k( 347) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0027548 k( 348) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0027548 k( 349) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0027548 k( 350) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0027548 k( 351) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0027548 k( 352) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0027548 k( 353) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0027548 k( 354) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0027548 k( 355) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0027548 k( 356) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0027548 k( 357) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0027548 k( 358) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0027548 k( 359) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0027548 k( 360) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0027548 k( 361) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0027548 k( 362) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0027548 k( 363) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0027548 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0092593 -0.0000000 0.0092593), wk = 0.0027548 k( 3) = ( 0.0185185 -0.0000000 0.0185185), wk = 0.0027548 k( 4) = ( 0.0277778 -0.0000000 0.0277778), wk = 0.0027548 k( 5) = ( 0.0370370 -0.0000000 0.0370370), wk = 0.0027548 k( 6) = ( 0.0462963 -0.0000000 0.0462963), wk = 0.0027548 k( 7) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0027548 k( 8) = ( 0.0648148 -0.0000000 0.0648148), wk = 0.0027548 k( 9) = ( 0.0740741 -0.0000000 0.0740741), wk = 0.0027548 k( 10) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0027548 k( 11) = ( 0.0925926 -0.0000000 0.0925926), wk = 0.0027548 k( 12) = ( 0.1018518 -0.0000000 0.1018518), wk = 0.0027548 k( 13) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0027548 k( 14) = ( 0.1203704 -0.0000000 0.1203704), wk = 0.0027548 k( 15) = ( 0.1296296 -0.0000000 0.1296296), wk = 0.0027548 k( 16) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0027548 k( 17) = ( 0.1481482 -0.0000000 0.1481481), wk = 0.0027548 k( 18) = ( 0.1574074 -0.0000000 0.1574074), wk = 0.0027548 k( 19) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0027548 k( 20) = ( 0.1759259 -0.0000000 0.1759259), wk = 0.0027548 k( 21) = ( 0.1851852 -0.0000000 0.1851852), wk = 0.0027548 k( 22) = ( 0.1944444 -0.0000000 0.1944444), wk = 0.0027548 k( 23) = ( 0.2037037 -0.0000000 0.2037037), wk = 0.0027548 k( 24) = ( 0.2129630 -0.0000000 0.2129630), wk = 0.0027548 k( 25) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0027548 k( 26) = ( 0.2314815 -0.0000000 0.2314815), wk = 0.0027548 k( 27) = ( 0.2407407 -0.0000000 0.2407407), wk = 0.0027548 k( 28) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0027548 k( 29) = ( 0.2592593 -0.0000000 0.2592593), wk = 0.0027548 k( 30) = ( 0.2685185 0.0000000 0.2685185), wk = 0.0027548 k( 31) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0027548 k( 32) = ( 0.2870370 0.0000000 0.2870370), wk = 0.0027548 k( 33) = ( 0.2962963 -0.0000000 0.2962963), wk = 0.0027548 k( 34) = ( 0.3055556 0.0000000 0.3055556), wk = 0.0027548 k( 35) = ( 0.3148148 0.0000000 0.3148148), wk = 0.0027548 k( 36) = ( 0.3240741 -0.0000000 0.3240741), wk = 0.0027548 k( 37) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0027548 k( 38) = ( 0.3425926 -0.0000000 0.3425926), wk = 0.0027548 k( 39) = ( 0.3518519 -0.0000000 0.3518518), wk = 0.0027548 k( 40) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0027548 k( 41) = ( 0.3703704 -0.0000000 0.3703704), wk = 0.0027548 k( 42) = ( 0.3796296 -0.0000000 0.3796296), wk = 0.0027548 k( 43) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0027548 k( 44) = ( 0.3981481 -0.0000000 0.3981481), wk = 0.0027548 k( 45) = ( 0.4074074 -0.0000000 0.4074074), wk = 0.0027548 k( 46) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0027548 k( 47) = ( 0.4259259 -0.0000000 0.4259259), wk = 0.0027548 k( 48) = ( 0.4351852 -0.0000000 0.4351852), wk = 0.0027548 k( 49) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0027548 k( 50) = ( 0.4537037 -0.0000000 0.4537037), wk = 0.0027548 k( 51) = ( 0.4629630 -0.0000000 0.4629630), wk = 0.0027548 k( 52) = ( 0.4722222 -0.0000000 0.4722222), wk = 0.0027548 k( 53) = ( 0.4814815 -0.0000000 0.4814815), wk = 0.0027548 k( 54) = ( 0.4907407 -0.0000000 0.4907407), wk = 0.0027548 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027548 k( 56) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027548 k( 57) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0027548 k( 58) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0027548 k( 59) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0027548 k( 60) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0027548 k( 61) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0027548 k( 62) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0027548 k( 63) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0027548 k( 64) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0027548 k( 65) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0027548 k( 66) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0027548 k( 67) = ( 0.5000000 0.1018518 0.6018518), wk = 0.0027548 k( 68) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0027548 k( 69) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0027548 k( 70) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0027548 k( 71) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0027548 k( 72) = ( 0.5000000 0.1481481 0.6481481), wk = 0.0027548 k( 73) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0027548 k( 74) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0027548 k( 75) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0027548 k( 76) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0027548 k( 77) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0027548 k( 78) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0027548 k( 79) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0027548 k( 80) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0027548 k( 81) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0027548 k( 82) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0027548 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 84) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 85) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0027548 k( 86) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0027548 k( 87) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0027548 k( 88) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0027548 k( 89) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0027548 k( 90) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0027548 k( 91) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0027548 k( 92) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0027548 k( 93) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0027548 k( 94) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0027548 k( 95) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0027548 k( 96) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0027548 k( 97) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0027548 k( 98) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0027548 k( 99) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0027548 k( 100) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0027548 k( 101) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0027548 k( 102) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0027548 k( 103) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0027548 k( 104) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 105) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 106) = ( 0.3685345 0.3685345 0.7370690), wk = 0.0027548 k( 107) = ( 0.3620690 0.3620690 0.7241379), wk = 0.0027548 k( 108) = ( 0.3556034 0.3556034 0.7112069), wk = 0.0027548 k( 109) = ( 0.3491379 0.3491379 0.6982759), wk = 0.0027548 k( 110) = ( 0.3426724 0.3426724 0.6853448), wk = 0.0027548 k( 111) = ( 0.3362069 0.3362069 0.6724138), wk = 0.0027548 k( 112) = ( 0.3297414 0.3297414 0.6594828), wk = 0.0027548 k( 113) = ( 0.3232759 0.3232759 0.6465517), wk = 0.0027548 k( 114) = ( 0.3168103 0.3168103 0.6336207), wk = 0.0027548 k( 115) = ( 0.3103448 0.3103448 0.6206897), wk = 0.0027548 k( 116) = ( 0.3038793 0.3038793 0.6077586), wk = 0.0027548 k( 117) = ( 0.2974138 0.2974138 0.5948276), wk = 0.0027548 k( 118) = ( 0.2909483 0.2909483 0.5818965), wk = 0.0027548 k( 119) = ( 0.2844828 0.2844828 0.5689655), wk = 0.0027548 k( 120) = ( 0.2780172 0.2780172 0.5560345), wk = 0.0027548 k( 121) = ( 0.2715517 0.2715517 0.5431034), wk = 0.0027548 k( 122) = ( 0.2650862 0.2650862 0.5301724), wk = 0.0027548 k( 123) = ( 0.2586207 0.2586207 0.5172414), wk = 0.0027548 k( 124) = ( 0.2521552 0.2521552 0.5043103), wk = 0.0027548 k( 125) = ( 0.2456897 0.2456897 0.4913793), wk = 0.0027548 k( 126) = ( 0.2392241 0.2392241 0.4784483), wk = 0.0027548 k( 127) = ( 0.2327586 0.2327586 0.4655172), wk = 0.0027548 k( 128) = ( 0.2262931 0.2262931 0.4525862), wk = 0.0027548 k( 129) = ( 0.2198276 0.2198276 0.4396552), wk = 0.0027548 k( 130) = ( 0.2133621 0.2133621 0.4267241), wk = 0.0027548 k( 131) = ( 0.2068966 0.2068965 0.4137931), wk = 0.0027548 k( 132) = ( 0.2004310 0.2004310 0.4008621), wk = 0.0027548 k( 133) = ( 0.1939655 0.1939655 0.3879310), wk = 0.0027548 k( 134) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0027548 k( 135) = ( 0.1810345 0.1810345 0.3620690), wk = 0.0027548 k( 136) = ( 0.1745690 0.1745690 0.3491379), wk = 0.0027548 k( 137) = ( 0.1681034 0.1681034 0.3362069), wk = 0.0027548 k( 138) = ( 0.1616379 0.1616379 0.3232759), wk = 0.0027548 k( 139) = ( 0.1551724 0.1551724 0.3103448), wk = 0.0027548 k( 140) = ( 0.1487069 0.1487069 0.2974138), wk = 0.0027548 k( 141) = ( 0.1422414 0.1422414 0.2844828), wk = 0.0027548 k( 142) = ( 0.1357759 0.1357759 0.2715517), wk = 0.0027548 k( 143) = ( 0.1293103 0.1293103 0.2586207), wk = 0.0027548 k( 144) = ( 0.1228448 0.1228448 0.2456897), wk = 0.0027548 k( 145) = ( 0.1163793 0.1163793 0.2327586), wk = 0.0027548 k( 146) = ( 0.1099138 0.1099138 0.2198276), wk = 0.0027548 k( 147) = ( 0.1034483 0.1034483 0.2068965), wk = 0.0027548 k( 148) = ( 0.0969828 0.0969828 0.1939655), wk = 0.0027548 k( 149) = ( 0.0905172 0.0905172 0.1810345), wk = 0.0027548 k( 150) = ( 0.0840517 0.0840517 0.1681034), wk = 0.0027548 k( 151) = ( 0.0775862 0.0775862 0.1551724), wk = 0.0027548 k( 152) = ( 0.0711207 0.0711207 0.1422414), wk = 0.0027548 k( 153) = ( 0.0646552 0.0646552 0.1293103), wk = 0.0027548 k( 154) = ( 0.0581897 0.0581897 0.1163793), wk = 0.0027548 k( 155) = ( 0.0517241 0.0517241 0.1034483), wk = 0.0027548 k( 156) = ( 0.0452586 0.0452586 0.0905172), wk = 0.0027548 k( 157) = ( 0.0387931 0.0387931 0.0775862), wk = 0.0027548 k( 158) = ( 0.0323276 0.0323276 0.0646552), wk = 0.0027548 k( 159) = ( 0.0258621 0.0258621 0.0517241), wk = 0.0027548 k( 160) = ( 0.0193965 0.0193965 0.0387931), wk = 0.0027548 k( 161) = ( 0.0129310 0.0129310 0.0258621), wk = 0.0027548 k( 162) = ( 0.0064655 0.0064655 0.0129310), wk = 0.0027548 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 165) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0027548 k( 166) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0027548 k( 167) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0027548 k( 168) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0027548 k( 169) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0027548 k( 170) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0027548 k( 171) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0027548 k( 172) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0027548 k( 173) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0027548 k( 174) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0027548 k( 175) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0027548 k( 176) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0027548 k( 177) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0027548 k( 178) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0027548 k( 179) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0027548 k( 180) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0027548 k( 181) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0027548 k( 182) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0027548 k( 183) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0027548 k( 184) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0027548 k( 185) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0027548 k( 186) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0027548 k( 187) = ( 0.2446809 0.2446808 0.2446808), wk = 0.0027548 k( 188) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0027548 k( 189) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0027548 k( 190) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0027548 k( 191) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0027548 k( 192) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0027548 k( 193) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0027548 k( 194) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0027548 k( 195) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0027548 k( 196) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0027548 k( 197) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0027548 k( 198) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0027548 k( 199) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0027548 k( 200) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0027548 k( 201) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0027548 k( 202) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0027548 k( 203) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0027548 k( 204) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0027548 k( 205) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0027548 k( 206) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0027548 k( 207) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0027548 k( 208) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0027548 k( 209) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0027548 k( 210) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0027548 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 212) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 213) = ( 0.5036765 0.4926471 0.5036765), wk = 0.0027548 k( 214) = ( 0.5073529 0.4852941 0.5073529), wk = 0.0027548 k( 215) = ( 0.5110294 0.4779412 0.5110294), wk = 0.0027548 k( 216) = ( 0.5147059 0.4705882 0.5147059), wk = 0.0027548 k( 217) = ( 0.5183823 0.4632353 0.5183823), wk = 0.0027548 k( 218) = ( 0.5220588 0.4558823 0.5220588), wk = 0.0027548 k( 219) = ( 0.5257353 0.4485294 0.5257353), wk = 0.0027548 k( 220) = ( 0.5294118 0.4411765 0.5294118), wk = 0.0027548 k( 221) = ( 0.5330882 0.4338235 0.5330882), wk = 0.0027548 k( 222) = ( 0.5367647 0.4264706 0.5367647), wk = 0.0027548 k( 223) = ( 0.5404412 0.4191176 0.5404412), wk = 0.0027548 k( 224) = ( 0.5441177 0.4117647 0.5441176), wk = 0.0027548 k( 225) = ( 0.5477941 0.4044118 0.5477941), wk = 0.0027548 k( 226) = ( 0.5514706 0.3970588 0.5514706), wk = 0.0027548 k( 227) = ( 0.5551471 0.3897059 0.5551471), wk = 0.0027548 k( 228) = ( 0.5588235 0.3823529 0.5588235), wk = 0.0027548 k( 229) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0027548 k( 230) = ( 0.5661765 0.3676471 0.5661765), wk = 0.0027548 k( 231) = ( 0.5698529 0.3602941 0.5698529), wk = 0.0027548 k( 232) = ( 0.5735294 0.3529412 0.5735294), wk = 0.0027548 k( 233) = ( 0.5772059 0.3455882 0.5772059), wk = 0.0027548 k( 234) = ( 0.5808823 0.3382353 0.5808823), wk = 0.0027548 k( 235) = ( 0.5845588 0.3308823 0.5845588), wk = 0.0027548 k( 236) = ( 0.5882353 0.3235294 0.5882353), wk = 0.0027548 k( 237) = ( 0.5919118 0.3161765 0.5919118), wk = 0.0027548 k( 238) = ( 0.5955882 0.3088235 0.5955882), wk = 0.0027548 k( 239) = ( 0.5992647 0.3014706 0.5992647), wk = 0.0027548 k( 240) = ( 0.6029412 0.2941177 0.6029412), wk = 0.0027548 k( 241) = ( 0.6066177 0.2867647 0.6066176), wk = 0.0027548 k( 242) = ( 0.6102941 0.2794118 0.6102941), wk = 0.0027548 k( 243) = ( 0.6139706 0.2720588 0.6139706), wk = 0.0027548 k( 244) = ( 0.6176471 0.2647059 0.6176471), wk = 0.0027548 k( 245) = ( 0.6213235 0.2573529 0.6213235), wk = 0.0027548 k( 246) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 247) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 248) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0027548 k( 249) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0027548 k( 250) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0027548 k( 251) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0027548 k( 252) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0027548 k( 253) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0027548 k( 254) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0027548 k( 255) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0027548 k( 256) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0027548 k( 257) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0027548 k( 258) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0027548 k( 259) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0027548 k( 260) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0027548 k( 261) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0027548 k( 262) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0027548 k( 263) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0027548 k( 264) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0027548 k( 265) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0027548 k( 266) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0027548 k( 267) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 268) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0027548 k( 269) = ( 0.5000000 0.2564103 0.7435897), wk = 0.0027548 k( 270) = ( 0.5000000 0.2628205 0.7371795), wk = 0.0027548 k( 271) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0027548 k( 272) = ( 0.5000000 0.2756410 0.7243590), wk = 0.0027548 k( 273) = ( 0.5000000 0.2820513 0.7179487), wk = 0.0027548 k( 274) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0027548 k( 275) = ( 0.5000000 0.2948718 0.7051282), wk = 0.0027548 k( 276) = ( 0.5000000 0.3012820 0.6987180), wk = 0.0027548 k( 277) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0027548 k( 278) = ( 0.5000000 0.3141026 0.6858974), wk = 0.0027548 k( 279) = ( 0.5000000 0.3205128 0.6794872), wk = 0.0027548 k( 280) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0027548 k( 281) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0027548 k( 282) = ( 0.5000000 0.3397436 0.6602564), wk = 0.0027548 k( 283) = ( 0.5000000 0.3461538 0.6538461), wk = 0.0027548 k( 284) = ( 0.5000000 0.3525641 0.6474359), wk = 0.0027548 k( 285) = ( 0.5000000 0.3589744 0.6410256), wk = 0.0027548 k( 286) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0027548 k( 287) = ( 0.5000000 0.3717949 0.6282051), wk = 0.0027548 k( 288) = ( 0.5000000 0.3782051 0.6217949), wk = 0.0027548 k( 289) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0027548 k( 290) = ( 0.5000000 0.3910256 0.6089744), wk = 0.0027548 k( 291) = ( 0.5000000 0.3974359 0.6025641), wk = 0.0027548 k( 292) = ( 0.5000000 0.4038461 0.5961538), wk = 0.0027548 k( 293) = ( 0.5000000 0.4102564 0.5897436), wk = 0.0027548 k( 294) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0027548 k( 295) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0027548 k( 296) = ( 0.5000000 0.4294872 0.5705128), wk = 0.0027548 k( 297) = ( 0.5000000 0.4358974 0.5641026), wk = 0.0027548 k( 298) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0027548 k( 299) = ( 0.5000000 0.4487179 0.5512820), wk = 0.0027548 k( 300) = ( 0.5000000 0.4551282 0.5448718), wk = 0.0027548 k( 301) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0027548 k( 302) = ( 0.5000000 0.4679487 0.5320513), wk = 0.0027548 k( 303) = ( 0.5000000 0.4743590 0.5256410), wk = 0.0027548 k( 304) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0027548 k( 305) = ( 0.5000000 0.4871795 0.5128205), wk = 0.0027548 k( 306) = ( 0.5000000 0.4935897 0.5064103), wk = 0.0027548 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 308) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027548 k( 309) = ( 0.4963235 0.4963235 0.5073529), wk = 0.0027548 k( 310) = ( 0.4926471 0.4926471 0.5147059), wk = 0.0027548 k( 311) = ( 0.4889706 0.4889706 0.5220588), wk = 0.0027548 k( 312) = ( 0.4852941 0.4852941 0.5294118), wk = 0.0027548 k( 313) = ( 0.4816177 0.4816176 0.5367647), wk = 0.0027548 k( 314) = ( 0.4779412 0.4779412 0.5441176), wk = 0.0027548 k( 315) = ( 0.4742647 0.4742647 0.5514706), wk = 0.0027548 k( 316) = ( 0.4705882 0.4705882 0.5588235), wk = 0.0027548 k( 317) = ( 0.4669118 0.4669118 0.5661765), wk = 0.0027548 k( 318) = ( 0.4632353 0.4632353 0.5735294), wk = 0.0027548 k( 319) = ( 0.4595588 0.4595588 0.5808823), wk = 0.0027548 k( 320) = ( 0.4558823 0.4558823 0.5882353), wk = 0.0027548 k( 321) = ( 0.4522059 0.4522059 0.5955882), wk = 0.0027548 k( 322) = ( 0.4485294 0.4485294 0.6029412), wk = 0.0027548 k( 323) = ( 0.4448529 0.4448529 0.6102941), wk = 0.0027548 k( 324) = ( 0.4411765 0.4411765 0.6176471), wk = 0.0027548 k( 325) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0027548 k( 326) = ( 0.4338235 0.4338235 0.6323529), wk = 0.0027548 k( 327) = ( 0.4301471 0.4301471 0.6397059), wk = 0.0027548 k( 328) = ( 0.4264706 0.4264706 0.6470588), wk = 0.0027548 k( 329) = ( 0.4227941 0.4227941 0.6544118), wk = 0.0027548 k( 330) = ( 0.4191177 0.4191176 0.6617647), wk = 0.0027548 k( 331) = ( 0.4154412 0.4154412 0.6691176), wk = 0.0027548 k( 332) = ( 0.4117647 0.4117647 0.6764706), wk = 0.0027548 k( 333) = ( 0.4080882 0.4080882 0.6838235), wk = 0.0027548 k( 334) = ( 0.4044118 0.4044118 0.6911765), wk = 0.0027548 k( 335) = ( 0.4007353 0.4007353 0.6985294), wk = 0.0027548 k( 336) = ( 0.3970588 0.3970588 0.7058823), wk = 0.0027548 k( 337) = ( 0.3933823 0.3933823 0.7132353), wk = 0.0027548 k( 338) = ( 0.3897059 0.3897059 0.7205882), wk = 0.0027548 k( 339) = ( 0.3860294 0.3860294 0.7279412), wk = 0.0027548 k( 340) = ( 0.3823529 0.3823529 0.7352941), wk = 0.0027548 k( 341) = ( 0.3786765 0.3786765 0.7426471), wk = 0.0027548 k( 342) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0027548 k( 343) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0027548 k( 344) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0027548 k( 345) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0027548 k( 346) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0027548 k( 347) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0027548 k( 348) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0027548 k( 349) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0027548 k( 350) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0027548 k( 351) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0027548 k( 352) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0027548 k( 353) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0027548 k( 354) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0027548 k( 355) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0027548 k( 356) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0027548 k( 357) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0027548 k( 358) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0027548 k( 359) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0027548 k( 360) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0027548 k( 361) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0027548 k( 362) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0027548 k( 363) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027548 Dense grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 106, 34) NL pseudopotentials 0.08 Mb ( 53, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.00 Mb ( 571) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 106, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) The potential is recalculated from file : ./VFeSb.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.6 secs Computing kpt #: 9 total cpu time spent up to now is 5.9 secs Computing kpt #: 10 total cpu time spent up to now is 6.3 secs Computing kpt #: 11 total cpu time spent up to now is 6.6 secs Computing kpt #: 12 total cpu time spent up to now is 6.9 secs Computing kpt #: 13 total cpu time spent up to now is 7.2 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.3 secs Computing kpt #: 17 total cpu time spent up to now is 8.6 secs Computing kpt #: 18 total cpu time spent up to now is 9.0 secs Computing kpt #: 19 total cpu time spent up to now is 9.4 secs Computing kpt #: 20 total cpu time spent up to now is 9.8 secs Computing kpt #: 21 total cpu time spent up to now is 10.3 secs Computing kpt #: 22 total cpu time spent up to now is 10.8 secs Computing kpt #: 23 total cpu time spent up to now is 11.1 secs Computing kpt #: 24 total cpu time spent up to now is 11.5 secs Computing kpt #: 25 total cpu time spent up to now is 12.0 secs Computing kpt #: 26 total cpu time spent up to now is 12.4 secs Computing kpt #: 27 total cpu time spent up to now is 12.8 secs Computing kpt #: 28 total cpu time spent up to now is 13.2 secs Computing kpt #: 29 total cpu time spent up to now is 13.6 secs Computing kpt #: 30 total cpu time spent up to now is 13.9 secs Computing kpt #: 31 total cpu time spent up to now is 14.3 secs Computing kpt #: 32 total cpu time spent up to now is 14.7 secs Computing kpt #: 33 total cpu time spent up to now is 15.1 secs Computing kpt #: 34 total cpu time spent up to now is 15.5 secs Computing kpt #: 35 total cpu time spent up to now is 15.9 secs Computing kpt #: 36 total cpu time spent up to now is 16.4 secs Computing kpt #: 37 total cpu time spent up to now is 16.8 secs Computing kpt #: 38 total cpu time spent up to now is 17.2 secs Computing kpt #: 39 total cpu time spent up to now is 17.6 secs Computing kpt #: 40 total cpu time spent up to now is 18.0 secs Computing kpt #: 41 total cpu time spent up to now is 18.4 secs Computing kpt #: 42 total cpu time spent up to now is 18.7 secs Computing kpt #: 43 total cpu time spent up to now is 19.1 secs Computing kpt #: 44 total cpu time spent up to now is 19.4 secs Computing kpt #: 45 total cpu time spent up to now is 19.7 secs Computing kpt #: 46 total cpu time spent up to now is 20.0 secs Computing kpt #: 47 total cpu time spent up to now is 20.3 secs Computing kpt #: 48 total cpu time spent up to now is 20.6 secs Computing kpt #: 49 total cpu time spent up to now is 20.9 secs Computing kpt #: 50 total cpu time spent up to now is 21.2 secs Computing kpt #: 51 total cpu time spent up to now is 21.5 secs Computing kpt #: 52 total cpu time spent up to now is 21.8 secs Computing kpt #: 53 total cpu time spent up to now is 22.1 secs Computing kpt #: 54 total cpu time spent up to now is 22.4 secs Computing kpt #: 55 total cpu time spent up to now is 22.7 secs Computing kpt #: 56 total cpu time spent up to now is 23.0 secs Computing kpt #: 57 total cpu time spent up to now is 23.3 secs Computing kpt #: 58 total cpu time spent up to now is 23.6 secs Computing kpt #: 59 total cpu time spent up to now is 23.9 secs Computing kpt #: 60 total cpu time spent up to now is 24.2 secs Computing kpt #: 61 total cpu time spent up to now is 24.5 secs Computing kpt #: 62 total cpu time spent up to now is 24.8 secs Computing kpt #: 63 total cpu time spent up to now is 25.2 secs Computing kpt #: 64 total cpu time spent up to now is 25.5 secs Computing kpt #: 65 total cpu time spent up to now is 25.8 secs Computing kpt #: 66 total cpu time spent up to now is 26.1 secs Computing kpt #: 67 total cpu time spent up to now is 26.4 secs Computing kpt #: 68 total cpu time spent up to now is 26.7 secs Computing kpt #: 69 total cpu time spent up to now is 27.0 secs Computing kpt #: 70 total cpu time spent up to now is 27.4 secs Computing kpt #: 71 total cpu time spent up to now is 27.7 secs Computing kpt #: 72 total cpu time spent up to now is 28.0 secs Computing kpt #: 73 total cpu time spent up to now is 28.3 secs Computing kpt #: 74 total cpu time spent up to now is 28.6 secs Computing kpt #: 75 total cpu time spent up to now is 28.9 secs Computing kpt #: 76 total cpu time spent up to now is 29.2 secs Computing kpt #: 77 total cpu time spent up to now is 29.5 secs Computing kpt #: 78 total cpu time spent up to now is 29.8 secs Computing kpt #: 79 total cpu time spent up to now is 30.0 secs Computing kpt #: 80 total cpu time spent up to now is 30.3 secs Computing kpt #: 81 total cpu time spent up to now is 30.6 secs Computing kpt #: 82 total cpu time spent up to now is 30.9 secs Computing kpt #: 83 total cpu time spent up to now is 31.2 secs Computing kpt #: 84 total cpu time spent up to now is 31.4 secs Computing kpt #: 85 total cpu time spent up to now is 31.7 secs Computing kpt #: 86 total cpu time spent up to now is 32.0 secs Computing kpt #: 87 total cpu time spent up to now is 32.3 secs Computing kpt #: 88 total cpu time spent up to now is 32.6 secs Computing kpt #: 89 total cpu time spent up to now is 32.9 secs Computing kpt #: 90 total cpu time spent up to now is 33.2 secs Computing kpt #: 91 total cpu time spent up to now is 33.5 secs Computing kpt #: 92 total cpu time spent up to now is 33.8 secs Computing kpt #: 93 total cpu time spent up to now is 34.2 secs Computing kpt #: 94 total cpu time spent up to now is 34.5 secs Computing kpt #: 95 total cpu time spent up to now is 34.8 secs Computing kpt #: 96 total cpu time spent up to now is 35.2 secs Computing kpt #: 97 total cpu time spent up to now is 35.5 secs Computing kpt #: 98 total cpu time spent up to now is 35.9 secs Computing kpt #: 99 total cpu time spent up to now is 36.3 secs Computing kpt #: 100 total cpu time spent up to now is 36.8 secs Computing kpt #: 101 total cpu time spent up to now is 37.1 secs Computing kpt #: 102 total cpu time spent up to now is 37.5 secs Computing kpt #: 103 total cpu time spent up to now is 37.9 secs Computing kpt #: 104 total cpu time spent up to now is 38.4 secs Computing kpt #: 105 total cpu time spent up to now is 38.8 secs Computing kpt #: 106 total cpu time spent up to now is 39.3 secs Computing kpt #: 107 total cpu time spent up to now is 39.7 secs Computing kpt #: 108 total cpu time spent up to now is 40.2 secs Computing kpt #: 109 total cpu time spent up to now is 40.5 secs Computing kpt #: 110 total cpu time spent up to now is 40.9 secs Computing kpt #: 111 total cpu time spent up to now is 41.2 secs Computing kpt #: 112 total cpu time spent up to now is 41.5 secs Computing kpt #: 113 total cpu time spent up to now is 41.9 secs Computing kpt #: 114 total cpu time spent up to now is 42.1 secs Computing kpt #: 115 total cpu time spent up to now is 42.4 secs Computing kpt #: 116 total cpu time spent up to now is 42.7 secs Computing kpt #: 117 total cpu time spent up to now is 43.0 secs Computing kpt #: 118 total cpu time spent up to now is 43.3 secs Computing kpt #: 119 total cpu time spent up to now is 43.6 secs Computing kpt #: 120 total cpu time spent up to now is 43.9 secs Computing kpt #: 121 total cpu time spent up to now is 44.1 secs Computing kpt #: 122 total cpu time spent up to now is 44.4 secs Computing kpt #: 123 total cpu time spent up to now is 44.7 secs Computing kpt #: 124 total cpu time spent up to now is 45.0 secs Computing kpt #: 125 total cpu time spent up to now is 45.3 secs Computing kpt #: 126 total cpu time spent up to now is 45.6 secs Computing kpt #: 127 total cpu time spent up to now is 45.9 secs Computing kpt #: 128 total cpu time spent up to now is 46.2 secs Computing kpt #: 129 total cpu time spent up to now is 46.4 secs Computing kpt #: 130 total cpu time spent up to now is 46.7 secs Computing kpt #: 131 total cpu time spent up to now is 47.0 secs Computing kpt #: 132 total cpu time spent up to now is 47.3 secs Computing kpt #: 133 total cpu time spent up to now is 47.6 secs Computing kpt #: 134 total cpu time spent up to now is 47.9 secs Computing kpt #: 135 total cpu time spent up to now is 48.2 secs Computing kpt #: 136 total cpu time spent up to now is 48.5 secs Computing kpt #: 137 total cpu time spent up to now is 48.8 secs Computing kpt #: 138 total cpu time spent up to now is 49.1 secs Computing kpt #: 139 total cpu time spent up to now is 49.4 secs Computing kpt #: 140 total cpu time spent up to now is 49.7 secs Computing kpt #: 141 total cpu time spent up to now is 50.0 secs Computing kpt #: 142 total cpu time spent up to now is 50.3 secs Computing kpt #: 143 total cpu time spent up to now is 50.6 secs Computing kpt #: 144 total cpu time spent up to now is 50.9 secs Computing kpt #: 145 total cpu time spent up to now is 51.2 secs Computing kpt #: 146 total cpu time spent up to now is 51.5 secs Computing kpt #: 147 total cpu time spent up to now is 51.9 secs Computing kpt #: 148 total cpu time spent up to now is 52.2 secs Computing kpt #: 149 total cpu time spent up to now is 52.6 secs Computing kpt #: 150 total cpu time spent up to now is 52.9 secs Computing kpt #: 151 total cpu time spent up to now is 53.3 secs Computing kpt #: 152 total cpu time spent up to now is 53.6 secs Computing kpt #: 153 total cpu time spent up to now is 53.9 secs Computing kpt #: 154 total cpu time spent up to now is 54.3 secs Computing kpt #: 155 total cpu time spent up to now is 54.6 secs Computing kpt #: 156 total cpu time spent up to now is 54.9 secs Computing kpt #: 157 total cpu time spent up to now is 55.2 secs Computing kpt #: 158 total cpu time spent up to now is 55.6 secs Computing kpt #: 159 total cpu time spent up to now is 55.9 secs Computing kpt #: 160 total cpu time spent up to now is 56.2 secs Computing kpt #: 161 total cpu time spent up to now is 56.6 secs Computing kpt #: 162 total cpu time spent up to now is 56.9 secs Computing kpt #: 163 total cpu time spent up to now is 57.2 secs Computing kpt #: 164 total cpu time spent up to now is 57.5 secs Computing kpt #: 165 total cpu time spent up to now is 57.8 secs Computing kpt #: 166 total cpu time spent up to now is 58.1 secs Computing kpt #: 167 total cpu time spent up to now is 58.4 secs Computing kpt #: 168 total cpu time spent up to now is 58.7 secs Computing kpt #: 169 total cpu time spent up to now is 59.1 secs Computing kpt #: 170 total cpu time spent up to now is 59.4 secs Computing kpt #: 171 total cpu time spent up to now is 59.8 secs Computing kpt #: 172 total cpu time spent up to now is 60.1 secs Computing kpt #: 173 total cpu time spent up to now is 60.5 secs Computing kpt #: 174 total cpu time spent up to now is 61.0 secs Computing kpt #: 175 total cpu time spent up to now is 61.3 secs Computing kpt #: 176 total cpu time spent up to now is 61.7 secs Computing kpt #: 177 total cpu time spent up to now is 62.2 secs Computing kpt #: 178 total cpu time spent up to now is 62.6 secs Computing kpt #: 179 total cpu time spent up to now is 63.0 secs Computing kpt #: 180 total cpu time spent up to now is 63.4 secs Computing kpt #: 181 total cpu time spent up to now is 63.8 secs Computing kpt #: 182 total cpu time spent up to now is 64.2 secs Computing kpt #: 183 total cpu time spent up to now is 64.6 secs Computing kpt #: 184 total cpu time spent up to now is 64.9 secs Computing kpt #: 185 total cpu time spent up to now is 65.4 secs Computing kpt #: 186 total cpu time spent up to now is 65.7 secs Computing kpt #: 187 total cpu time spent up to now is 66.0 secs Computing kpt #: 188 total cpu time spent up to now is 66.3 secs Computing kpt #: 189 total cpu time spent up to now is 66.8 secs Computing kpt #: 190 total cpu time spent up to now is 67.1 secs Computing kpt #: 191 total cpu time spent up to now is 67.5 secs Computing kpt #: 192 total cpu time spent up to now is 67.9 secs Computing kpt #: 193 total cpu time spent up to now is 68.2 secs Computing kpt #: 194 total cpu time spent up to now is 68.5 secs Computing kpt #: 195 total cpu time spent up to now is 68.9 secs Computing kpt #: 196 total cpu time spent up to now is 69.3 secs Computing kpt #: 197 total cpu time spent up to now is 69.6 secs Computing kpt #: 198 total cpu time spent up to now is 70.0 secs Computing kpt #: 199 total cpu time spent up to now is 70.3 secs Computing kpt #: 200 total cpu time spent up to now is 70.7 secs Computing kpt #: 201 total cpu time spent up to now is 71.2 secs Computing kpt #: 202 total cpu time spent up to now is 71.6 secs Computing kpt #: 203 total cpu time spent up to now is 72.0 secs Computing kpt #: 204 total cpu time spent up to now is 72.4 secs Computing kpt #: 205 total cpu time spent up to now is 72.8 secs Computing kpt #: 206 total cpu time spent up to now is 73.2 secs Computing kpt #: 207 total cpu time spent up to now is 73.9 secs Computing kpt #: 208 total cpu time spent up to now is 74.3 secs Computing kpt #: 209 total cpu time spent up to now is 74.7 secs Computing kpt #: 210 total cpu time spent up to now is 75.1 secs Computing kpt #: 211 total cpu time spent up to now is 75.5 secs Computing kpt #: 212 total cpu time spent up to now is 75.9 secs Computing kpt #: 213 total cpu time spent up to now is 76.3 secs Computing kpt #: 214 total cpu time spent up to now is 76.8 secs Computing kpt #: 215 total cpu time spent up to now is 77.2 secs Computing kpt #: 216 total cpu time spent up to now is 77.6 secs Computing kpt #: 217 total cpu time spent up to now is 78.0 secs Computing kpt #: 218 total cpu time spent up to now is 78.3 secs Computing kpt #: 219 total cpu time spent up to now is 78.7 secs Computing kpt #: 220 total cpu time spent up to now is 79.1 secs Computing kpt #: 221 total cpu time spent up to now is 79.5 secs Computing kpt #: 222 total cpu time spent up to now is 79.8 secs Computing kpt #: 223 total cpu time spent up to now is 80.2 secs Computing kpt #: 224 total cpu time spent up to now is 80.6 secs Computing kpt #: 225 total cpu time spent up to now is 80.9 secs Computing kpt #: 226 total cpu time spent up to now is 81.3 secs Computing kpt #: 227 total cpu time spent up to now is 81.7 secs Computing kpt #: 228 total cpu time spent up to now is 82.1 secs Computing kpt #: 229 total cpu time spent up to now is 82.4 secs Computing kpt #: 230 total cpu time spent up to now is 82.7 secs Computing kpt #: 231 total cpu time spent up to now is 83.1 secs Computing kpt #: 232 total cpu time spent up to now is 83.4 secs Computing kpt #: 233 total cpu time spent up to now is 83.8 secs Computing kpt #: 234 total cpu time spent up to now is 84.1 secs Computing kpt #: 235 total cpu time spent up to now is 84.5 secs Computing kpt #: 236 total cpu time spent up to now is 84.9 secs Computing kpt #: 237 total cpu time spent up to now is 85.3 secs Computing kpt #: 238 total cpu time spent up to now is 85.7 secs Computing kpt #: 239 total cpu time spent up to now is 86.1 secs Computing kpt #: 240 total cpu time spent up to now is 86.5 secs Computing kpt #: 241 total cpu time spent up to now is 86.9 secs Computing kpt #: 242 total cpu time spent up to now is 87.3 secs Computing kpt #: 243 total cpu time spent up to now is 87.8 secs Computing kpt #: 244 total cpu time spent up to now is 88.2 secs Computing kpt #: 245 total cpu time spent up to now is 88.6 secs Computing kpt #: 246 total cpu time spent up to now is 89.1 secs Computing kpt #: 247 total cpu time spent up to now is 89.5 secs Computing kpt #: 248 total cpu time spent up to now is 89.9 secs Computing kpt #: 249 total cpu time spent up to now is 90.3 secs Computing kpt #: 250 total cpu time spent up to now is 90.8 secs Computing kpt #: 251 total cpu time spent up to now is 91.2 secs Computing kpt #: 252 total cpu time spent up to now is 91.6 secs Computing kpt #: 253 total cpu time spent up to now is 91.9 secs Computing kpt #: 254 total cpu time spent up to now is 92.3 secs Computing kpt #: 255 total cpu time spent up to now is 92.7 secs Computing kpt #: 256 total cpu time spent up to now is 93.0 secs Computing kpt #: 257 total cpu time spent up to now is 93.3 secs Computing kpt #: 258 total cpu time spent up to now is 93.7 secs Computing kpt #: 259 total cpu time spent up to now is 94.0 secs Computing kpt #: 260 total cpu time spent up to now is 94.3 secs Computing kpt #: 261 total cpu time spent up to now is 94.6 secs Computing kpt #: 262 total cpu time spent up to now is 94.9 secs Computing kpt #: 263 total cpu time spent up to now is 95.3 secs Computing kpt #: 264 total cpu time spent up to now is 95.6 secs Computing kpt #: 265 total cpu time spent up to now is 95.9 secs Computing kpt #: 266 total cpu time spent up to now is 96.1 secs Computing kpt #: 267 total cpu time spent up to now is 96.4 secs Computing kpt #: 268 total cpu time spent up to now is 96.7 secs Computing kpt #: 269 total cpu time spent up to now is 97.0 secs Computing kpt #: 270 total cpu time spent up to now is 97.3 secs Computing kpt #: 271 total cpu time spent up to now is 97.6 secs Computing kpt #: 272 total cpu time spent up to now is 97.9 secs Computing kpt #: 273 total cpu time spent up to now is 98.2 secs Computing kpt #: 274 total cpu time spent up to now is 98.5 secs Computing kpt #: 275 total cpu time spent up to now is 98.8 secs Computing kpt #: 276 total cpu time spent up to now is 99.1 secs Computing kpt #: 277 total cpu time spent up to now is 99.5 secs Computing kpt #: 278 total cpu time spent up to now is 99.8 secs Computing kpt #: 279 total cpu time spent up to now is 100.2 secs Computing kpt #: 280 total cpu time spent up to now is 100.5 secs Computing kpt #: 281 total cpu time spent up to now is 100.9 secs Computing kpt #: 282 total cpu time spent up to now is 101.2 secs Computing kpt #: 283 total cpu time spent up to now is 101.6 secs Computing kpt #: 284 total cpu time spent up to now is 101.9 secs Computing kpt #: 285 total cpu time spent up to now is 102.3 secs Computing kpt #: 286 total cpu time spent up to now is 102.7 secs Computing kpt #: 287 total cpu time spent up to now is 103.0 secs Computing kpt #: 288 total cpu time spent up to now is 103.3 secs Computing kpt #: 289 total cpu time spent up to now is 103.7 secs Computing kpt #: 290 total cpu time spent up to now is 104.0 secs Computing kpt #: 291 total cpu time spent up to now is 104.4 secs Computing kpt #: 292 total cpu time spent up to now is 104.7 secs Computing kpt #: 293 total cpu time spent up to now is 105.1 secs Computing kpt #: 294 total cpu time spent up to now is 105.5 secs Computing kpt #: 295 total cpu time spent up to now is 105.9 secs Computing kpt #: 296 total cpu time spent up to now is 106.3 secs Computing kpt #: 297 total cpu time spent up to now is 106.7 secs Computing kpt #: 298 total cpu time spent up to now is 107.1 secs Computing kpt #: 299 total cpu time spent up to now is 107.5 secs Computing kpt #: 300 total cpu time spent up to now is 107.8 secs Computing kpt #: 301 total cpu time spent up to now is 108.2 secs Computing kpt #: 302 total cpu time spent up to now is 108.5 secs Computing kpt #: 303 total cpu time spent up to now is 108.9 secs Computing kpt #: 304 total cpu time spent up to now is 109.3 secs Computing kpt #: 305 total cpu time spent up to now is 109.7 secs Computing kpt #: 306 total cpu time spent up to now is 110.3 secs Computing kpt #: 307 total cpu time spent up to now is 110.7 secs Computing kpt #: 308 total cpu time spent up to now is 111.3 secs Computing kpt #: 309 total cpu time spent up to now is 111.9 secs Computing kpt #: 310 total cpu time spent up to now is 112.3 secs Computing kpt #: 311 total cpu time spent up to now is 112.7 secs Computing kpt #: 312 total cpu time spent up to now is 113.1 secs Computing kpt #: 313 total cpu time spent up to now is 113.6 secs Computing kpt #: 314 total cpu time spent up to now is 113.9 secs Computing kpt #: 315 total cpu time spent up to now is 114.4 secs Computing kpt #: 316 total cpu time spent up to now is 114.7 secs Computing kpt #: 317 total cpu time spent up to now is 115.1 secs Computing kpt #: 318 total cpu time spent up to now is 115.5 secs Computing kpt #: 319 total cpu time spent up to now is 115.9 secs Computing kpt #: 320 total cpu time spent up to now is 116.3 secs Computing kpt #: 321 total cpu time spent up to now is 116.7 secs Computing kpt #: 322 total cpu time spent up to now is 117.1 secs Computing kpt #: 323 total cpu time spent up to now is 117.4 secs Computing kpt #: 324 total cpu time spent up to now is 117.7 secs Computing kpt #: 325 total cpu time spent up to now is 118.0 secs Computing kpt #: 326 total cpu time spent up to now is 118.3 secs Computing kpt #: 327 total cpu time spent up to now is 118.7 secs Computing kpt #: 328 total cpu time spent up to now is 119.1 secs Computing kpt #: 329 total cpu time spent up to now is 119.5 secs Computing kpt #: 330 total cpu time spent up to now is 119.8 secs Computing kpt #: 331 total cpu time spent up to now is 120.2 secs Computing kpt #: 332 total cpu time spent up to now is 120.5 secs Computing kpt #: 333 total cpu time spent up to now is 121.0 secs Computing kpt #: 334 total cpu time spent up to now is 121.4 secs Computing kpt #: 335 total cpu time spent up to now is 121.8 secs Computing kpt #: 336 total cpu time spent up to now is 122.2 secs Computing kpt #: 337 total cpu time spent up to now is 122.7 secs Computing kpt #: 338 total cpu time spent up to now is 123.1 secs Computing kpt #: 339 total cpu time spent up to now is 123.6 secs Computing kpt #: 340 total cpu time spent up to now is 124.0 secs Computing kpt #: 341 total cpu time spent up to now is 124.5 secs Computing kpt #: 342 total cpu time spent up to now is 125.0 secs Computing kpt #: 343 total cpu time spent up to now is 125.3 secs Computing kpt #: 344 total cpu time spent up to now is 125.8 secs Computing kpt #: 345 total cpu time spent up to now is 126.1 secs Computing kpt #: 346 total cpu time spent up to now is 126.4 secs Computing kpt #: 347 total cpu time spent up to now is 126.7 secs Computing kpt #: 348 total cpu time spent up to now is 127.0 secs Computing kpt #: 349 total cpu time spent up to now is 127.3 secs Computing kpt #: 350 total cpu time spent up to now is 127.7 secs Computing kpt #: 351 total cpu time spent up to now is 127.9 secs Computing kpt #: 352 total cpu time spent up to now is 128.3 secs Computing kpt #: 353 total cpu time spent up to now is 128.6 secs Computing kpt #: 354 total cpu time spent up to now is 128.9 secs Computing kpt #: 355 total cpu time spent up to now is 129.2 secs Computing kpt #: 356 total cpu time spent up to now is 129.5 secs Computing kpt #: 357 total cpu time spent up to now is 129.8 secs Computing kpt #: 358 total cpu time spent up to now is 130.1 secs Computing kpt #: 359 total cpu time spent up to now is 130.5 secs Computing kpt #: 360 total cpu time spent up to now is 130.8 secs Computing kpt #: 361 total cpu time spent up to now is 131.1 secs Computing kpt #: 362 total cpu time spent up to now is 131.4 secs Computing kpt #: 363 total cpu time spent up to now is 131.7 secs ethr = 3.85E-08, avg # of iterations = 21.9 total cpu time spent up to now is 131.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3229 0.3229 8.8777 8.8777 9.2333 9.2333 9.2333 9.2333 10.0329 10.0329 10.0329 10.0329 10.7983 10.7983 10.7983 10.7983 10.8126 10.8126 13.2763 13.2763 13.2763 13.2763 15.1300 15.1300 16.2894 16.2894 k = 0.0093-0.0053 0.0076 ( 1881 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3242 0.3242 8.8760 8.8760 9.2289 9.2289 9.2337 9.2337 10.0334 10.0334 10.0371 10.0371 10.7973 10.7973 10.7979 10.7979 10.8121 10.8121 13.2753 13.2753 13.2763 13.2763 15.1312 15.1312 16.2886 16.2886 k = 0.0185-0.0107 0.0151 ( 1877 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3282 0.3282 8.8703 8.8703 9.2162 9.2162 9.2346 9.2346 10.0353 10.0353 10.0486 10.0486 10.7940 10.7940 10.7967 10.7967 10.8106 10.8106 13.2732 13.2732 13.2753 13.2753 15.1349 15.1349 16.2861 16.2861 k = 0.0278-0.0160 0.0227 ( 1877 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6516 -25.6516 -25.6515 -25.6515 0.3349 0.3349 8.8602 8.8602 9.1971 9.1971 9.2363 9.2363 10.0382 10.0382 10.0666 10.0666 10.7883 10.7883 10.7946 10.7946 10.8082 10.8082 13.2700 13.2700 13.2732 13.2732 15.1410 15.1410 16.2811 16.2811 k = 0.0370-0.0214 0.0302 ( 1877 PWs) bands (ev): -52.0210 -52.0210 -26.4734 -26.4734 -25.6517 -25.6517 -25.6516 -25.6516 0.3442 0.3442 8.8444 8.8444 9.1740 9.1740 9.2385 9.2385 10.0422 10.0422 10.0898 10.0898 10.7800 10.7800 10.7916 10.7916 10.8053 10.8053 13.2658 13.2658 13.2700 13.2700 15.1490 15.1490 16.2727 16.2727 k = 0.0463-0.0267 0.0378 ( 1877 PWs) bands (ev): -52.0210 -52.0210 -26.4735 -26.4735 -25.6518 -25.6518 -25.6516 -25.6516 0.3562 0.3562 8.8216 8.8216 9.1499 9.1499 9.2414 9.2414 10.0475 10.0475 10.1169 10.1169 10.7692 10.7692 10.7879 10.7879 10.8018 10.8018 13.2604 13.2604 13.2657 13.2657 15.1586 15.1586 16.2597 16.2597 k = 0.0556-0.0321 0.0454 ( 1869 PWs) bands (ev): -52.0209 -52.0209 -26.4736 -26.4736 -25.6520 -25.6520 -25.6517 -25.6517 0.3708 0.3708 8.7904 8.7904 9.1276 9.1276 9.2450 9.2450 10.0539 10.0539 10.1467 10.1467 10.7561 10.7561 10.7835 10.7835 10.7979 10.7979 13.2539 13.2539 13.2602 13.2602 15.1695 15.1695 16.2408 16.2408 k = 0.0648-0.0374 0.0529 ( 1869 PWs) bands (ev): -52.0209 -52.0209 -26.4737 -26.4737 -25.6522 -25.6522 -25.6518 -25.6518 0.3880 0.3880 8.7503 8.7503 9.1090 9.1090 9.2492 9.2492 10.0614 10.0614 10.1779 10.1779 10.7409 10.7409 10.7783 10.7783 10.7935 10.7935 13.2461 13.2461 13.2535 13.2535 15.1810 15.1810 16.2152 16.2152 k = 0.0741-0.0428 0.0605 ( 1868 PWs) bands (ev): -52.0209 -52.0209 -26.4738 -26.4738 -25.6524 -25.6524 -25.6519 -25.6519 0.4077 0.4077 8.7014 8.7014 9.0948 9.0948 9.2540 9.2540 10.0700 10.0700 10.2099 10.2099 10.7237 10.7237 10.7726 10.7726 10.7885 10.7885 13.2369 13.2369 13.2455 13.2455 15.1926 15.1926 16.1822 16.1822 k = 0.0833-0.0481 0.0680 ( 1868 PWs) bands (ev): -52.0208 -52.0208 -26.4740 -26.4740 -25.6526 -25.6526 -25.6520 -25.6520 0.4301 0.4301 8.6449 8.6449 9.0850 9.0850 9.2595 9.2595 10.0798 10.0798 10.2418 10.2418 10.7048 10.7048 10.7663 10.7663 10.7830 10.7830 13.2262 13.2262 13.2363 13.2363 15.2039 15.2039 16.1416 16.1416 k = 0.0926-0.0535 0.0756 ( 1868 PWs) bands (ev): -52.0208 -52.0208 -26.4742 -26.4742 -25.6529 -25.6529 -25.6521 -25.6521 0.4549 0.4549 8.5821 8.5821 9.0790 9.0790 9.2657 9.2657 10.0906 10.0906 10.2732 10.2732 10.6844 10.6844 10.7595 10.7595 10.7770 10.7770 13.2138 13.2138 13.2259 13.2259 15.2142 15.2142 16.0937 16.0937 k = 0.1019-0.0588 0.0832 ( 1864 PWs) bands (ev): -52.0208 -52.0208 -26.4744 -26.4744 -25.6532 -25.6532 -25.6523 -25.6523 0.4822 0.4822 8.5144 8.5144 9.0759 9.0759 9.2725 9.2725 10.1026 10.1026 10.3035 10.3035 10.6630 10.6630 10.7523 10.7523 10.7707 10.7707 13.1997 13.1997 13.2145 13.2145 15.2230 15.2230 16.0387 16.0387 k = 0.1111-0.0642 0.0907 ( 1868 PWs) bands (ev): -52.0207 -52.0207 -26.4746 -26.4746 -25.6535 -25.6535 -25.6524 -25.6524 0.5120 0.5120 8.4431 8.4431 9.0753 9.0753 9.2799 9.2799 10.1156 10.1156 10.3324 10.3324 10.6408 10.6408 10.7447 10.7447 10.7639 10.7639 13.1835 13.1835 13.2020 13.2020 15.2298 15.2298 15.9772 15.9772 k = 0.1204-0.0695 0.0983 ( 1868 PWs) bands (ev): -52.0207 -52.0207 -26.4748 -26.4748 -25.6538 -25.6538 -25.6526 -25.6526 0.5441 0.5441 8.3689 8.3689 9.0766 9.0766 9.2880 9.2880 10.1296 10.1296 10.3591 10.3591 10.6184 10.6184 10.7368 10.7368 10.7568 10.7568 13.1654 13.1654 13.1885 13.1885 15.2340 15.2340 15.9098 15.9099 k = 0.1296-0.0748 0.1058 ( 1876 PWs) bands (ev): -52.0206 -52.0206 -26.4750 -26.4750 -25.6542 -25.6542 -25.6527 -25.6527 0.5786 0.5786 8.2929 8.2929 9.0795 9.0795 9.2967 9.2967 10.1447 10.1447 10.3828 10.3828 10.5966 10.5966 10.7286 10.7286 10.7493 10.7493 13.1453 13.1453 13.1741 13.1741 15.2352 15.2352 15.8372 15.8372 k = 0.1389-0.0802 0.1134 ( 1876 PWs) bands (ev): -52.0206 -52.0206 -26.4752 -26.4752 -25.6545 -25.6545 -25.6529 -25.6529 0.6153 0.6153 8.2155 8.2155 9.0836 9.0836 9.3060 9.3060 10.1607 10.1607 10.4021 10.4021 10.5770 10.5770 10.7204 10.7204 10.7417 10.7417 13.1231 13.1231 13.1588 13.1588 15.2325 15.2326 15.7601 15.7601 k = 0.1481-0.0855 0.1210 ( 1876 PWs) bands (ev): -52.0205 -52.0205 -26.4755 -26.4755 -25.6549 -25.6549 -25.6531 -25.6531 0.6543 0.6543 8.1375 8.1375 9.0889 9.0889 9.3160 9.3160 10.1776 10.1776 10.4143 10.4143 10.5622 10.5622 10.7121 10.7121 10.7340 10.7340 13.0987 13.0987 13.1425 13.1425 15.2256 15.2256 15.6790 15.6790 k = 0.1574-0.0909 0.1285 ( 1876 PWs) bands (ev): -52.0205 -52.0205 -26.4758 -26.4758 -25.6553 -25.6553 -25.6533 -25.6533 0.6954 0.6954 8.0591 8.0591 9.0951 9.0951 9.3265 9.3265 10.1954 10.1954 10.4165 10.4165 10.5551 10.5551 10.7040 10.7040 10.7261 10.7261 13.0722 13.0722 13.1253 13.1253 15.2134 15.2134 15.5948 15.5948 k = 0.1667-0.0962 0.1361 ( 1876 PWs) bands (ev): -52.0204 -52.0204 -26.4760 -26.4760 -25.6558 -25.6558 -25.6535 -25.6535 0.7386 0.7386 7.9809 7.9809 9.1021 9.1021 9.3377 9.3377 10.2139 10.2139 10.4076 10.4076 10.5570 10.5570 10.6960 10.6960 10.7183 10.7183 13.0435 13.0435 13.1072 13.1072 15.1953 15.1953 15.5081 15.5081 k = 0.1759-0.1016 0.1436 ( 1876 PWs) bands (ev): -52.0203 -52.0203 -26.4763 -26.4763 -25.6562 -25.6562 -25.6537 -25.6537 0.7838 0.7838 7.9032 7.9032 9.1099 9.1099 9.3494 9.3494 10.2329 10.2329 10.3902 10.3902 10.5652 10.5652 10.6886 10.6886 10.7105 10.7105 13.0126 13.0126 13.0882 13.0882 15.1703 15.1703 15.4198 15.4198 k = 0.1852-0.1069 0.1512 ( 1872 PWs) bands (ev): -52.0203 -52.0203 -26.4766 -26.4766 -25.6567 -25.6567 -25.6539 -25.6539 0.8308 0.8308 7.8263 7.8263 9.1184 9.1184 9.3617 9.3617 10.2517 10.2517 10.3684 10.3684 10.5762 10.5762 10.6818 10.6818 10.7028 10.7028 12.9795 12.9795 13.0684 13.0684 15.1371 15.1371 15.3307 15.3307 k = 0.1944-0.1123 0.1588 ( 1868 PWs) bands (ev): -52.0202 -52.0202 -26.4769 -26.4769 -25.6571 -25.6571 -25.6541 -25.6541 0.8797 0.8797 7.7504 7.7504 9.1275 9.1275 9.3746 9.3746 10.2682 10.2682 10.3465 10.3465 10.5873 10.5873 10.6761 10.6761 10.6953 10.6953 12.9441 12.9441 13.0476 13.0476 15.0943 15.0943 15.2420 15.2420 k = 0.2037-0.1176 0.1663 ( 1868 PWs) bands (ev): -52.0201 -52.0201 -26.4772 -26.4772 -25.6576 -25.6576 -25.6543 -25.6543 0.9303 0.9303 7.6759 7.6759 9.1372 9.1372 9.3880 9.3880 10.2748 10.2748 10.3335 10.3335 10.5967 10.5967 10.6719 10.6719 10.6881 10.6881 12.9064 12.9064 13.0261 13.0261 15.0402 15.0402 15.1555 15.1555 k = 0.2130-0.1230 0.1739 ( 1876 PWs) bands (ev): -52.0201 -52.0201 -26.4775 -26.4775 -25.6581 -25.6581 -25.6546 -25.6546 0.9825 0.9825 7.6029 7.6029 9.1473 9.1473 9.4018 9.4018 10.2608 10.2608 10.3406 10.3406 10.6033 10.6033 10.6696 10.6696 10.6813 10.6813 12.8664 12.8664 13.0038 13.0038 14.9736 14.9736 15.0723 15.0723 k = 0.2222-0.1283 0.1814 ( 1884 PWs) bands (ev): -52.0200 -52.0200 -26.4778 -26.4778 -25.6586 -25.6586 -25.6548 -25.6548 1.0361 1.0361 7.5317 7.5317 9.1580 9.1580 9.4161 9.4161 10.2352 10.2352 10.3594 10.3594 10.6064 10.6064 10.6688 10.6688 10.6755 10.6755 12.8241 12.8241 12.9806 12.9806 14.8955 14.8955 14.9914 14.9914 k = 0.2315-0.1336 0.1890 ( 1876 PWs) bands (ev): -52.0199 -52.0199 -26.4782 -26.4782 -25.6591 -25.6591 -25.6550 -25.6550 1.0911 1.0911 7.4625 7.4625 9.1690 9.1690 9.4309 9.4309 10.2061 10.2061 10.3821 10.3821 10.6065 10.6065 10.6666 10.6666 10.6733 10.6733 12.7796 12.7796 12.9568 12.9568 14.8098 14.8098 14.9086 14.9086 k = 0.2407-0.1390 0.1966 ( 1876 PWs) bands (ev): -52.0198 -52.0198 -26.4785 -26.4785 -25.6595 -25.6595 -25.6553 -25.6553 1.1473 1.1473 7.3954 7.3954 9.1805 9.1805 9.4460 9.4460 10.1757 10.1757 10.4064 10.4064 10.6046 10.6046 10.6617 10.6617 10.6742 10.6742 12.7330 12.7330 12.9323 12.9323 14.7201 14.7201 14.8197 14.8197 k = 0.2500-0.1443 0.2041 ( 1876 PWs) bands (ev): -52.0198 -52.0198 -26.4788 -26.4788 -25.6600 -25.6600 -25.6555 -25.6555 1.2045 1.2045 7.3306 7.3306 9.1923 9.1923 9.4615 9.4615 10.1448 10.1448 10.4318 10.4318 10.6015 10.6015 10.6570 10.6570 10.6746 10.6746 12.6844 12.6844 12.9071 12.9071 14.6288 14.6288 14.7248 14.7248 k = 0.2593-0.1497 0.2117 ( 1876 PWs) bands (ev): -52.0197 -52.0197 -26.4791 -26.4791 -25.6605 -25.6605 -25.6557 -25.6557 1.2627 1.2627 7.2682 7.2682 9.2043 9.2043 9.4772 9.4772 10.1138 10.1138 10.4578 10.4578 10.5979 10.5979 10.6527 10.6527 10.6731 10.6731 12.6341 12.6341 12.8813 12.8813 14.5369 14.5369 14.6274 14.6274 k = 0.2685-0.1550 0.2192 ( 1876 PWs) bands (ev): -52.0196 -52.0196 -26.4794 -26.4794 -25.6610 -25.6610 -25.6560 -25.6560 1.3215 1.3215 7.2084 7.2084 9.2166 9.2166 9.4932 9.4932 10.0829 10.0829 10.4843 10.4843 10.5943 10.5943 10.6492 10.6492 10.6690 10.6690 12.5823 12.5823 12.8549 12.8549 14.4453 14.4453 14.5299 14.5299 k = 0.2778-0.1604 0.2268 ( 1876 PWs) bands (ev): -52.0196 -52.0196 -26.4798 -26.4798 -25.6615 -25.6615 -25.6562 -25.6562 1.3809 1.3809 7.1513 7.1513 9.2290 9.2290 9.5093 9.5093 10.0523 10.0523 10.5108 10.5108 10.5910 10.5910 10.6466 10.6466 10.6617 10.6617 12.5296 12.5296 12.8281 12.8281 14.3546 14.3546 14.4331 14.4331 k = 0.2870-0.1657 0.2344 ( 1868 PWs) bands (ev): -52.0195 -52.0195 -26.4801 -26.4801 -25.6620 -25.6620 -25.6564 -25.6564 1.4406 1.4406 7.0971 7.0971 9.2416 9.2416 9.5256 9.5256 10.0221 10.0221 10.5367 10.5367 10.5882 10.5882 10.6449 10.6449 10.6513 10.6513 12.4763 12.4763 12.8008 12.8008 14.2649 14.2649 14.3378 14.3378 k = 0.2963-0.1711 0.2419 ( 1868 PWs) bands (ev): -52.0194 -52.0194 -26.4804 -26.4804 -25.6625 -25.6625 -25.6566 -25.6566 1.5005 1.5005 7.0457 7.0457 9.2542 9.2542 9.5418 9.5418 9.9924 9.9924 10.5602 10.5602 10.5865 10.5865 10.6359 10.6359 10.6469 10.6469 12.4232 12.4232 12.7732 12.7732 14.1765 14.1765 14.2441 14.2441 k = 0.3056-0.1764 0.2495 ( 1868 PWs) bands (ev): -52.0193 -52.0193 -26.4807 -26.4807 -25.6630 -25.6630 -25.6569 -25.6569 1.5603 1.5603 6.9973 6.9973 9.2669 9.2669 9.5580 9.5580 9.9633 9.9633 10.5727 10.5727 10.5901 10.5901 10.6210 10.6210 10.6508 10.6508 12.3709 12.3709 12.7451 12.7451 14.0898 14.0898 14.1522 14.1522 k = 0.3148-0.1818 0.2570 ( 1868 PWs) bands (ev): -52.0193 -52.0193 -26.4810 -26.4810 -25.6634 -25.6634 -25.6571 -25.6571 1.6198 1.6198 6.9520 6.9520 9.2795 9.2795 9.5741 9.5741 9.9350 9.9350 10.5653 10.5653 10.5930 10.5930 10.6166 10.6166 10.6615 10.6615 12.3201 12.3201 12.7169 12.7169 14.0048 14.0048 14.0624 14.0625 k = 0.3241-0.1871 0.2646 ( 1868 PWs) bands (ev): -52.0192 -52.0192 -26.4813 -26.4813 -25.6639 -25.6639 -25.6573 -25.6573 1.6788 1.6788 6.9099 6.9099 9.2919 9.2919 9.5900 9.5900 9.9075 9.9075 10.5421 10.5421 10.5899 10.5899 10.6223 10.6223 10.6803 10.6803 12.2715 12.2715 12.6885 12.6885 13.9219 13.9219 13.9750 13.9750 k = 0.3333-0.1925 0.2722 ( 1876 PWs) bands (ev): -52.0192 -52.0192 -26.4816 -26.4816 -25.6643 -25.6643 -25.6575 -25.6575 1.7370 1.7370 6.8708 6.8708 9.3042 9.3042 9.6055 9.6055 9.8808 9.8808 10.5084 10.5084 10.5892 10.5892 10.6269 10.6269 10.7046 10.7046 12.2258 12.2258 12.6601 12.6601 13.8411 13.8411 13.8900 13.8900 k = 0.3426-0.1978 0.2797 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4818 -26.4818 -25.6647 -25.6647 -25.6577 -25.6577 1.7941 1.7941 6.8350 6.8350 9.3163 9.3163 9.6207 9.6207 9.8553 9.8553 10.4679 10.4679 10.5904 10.5904 10.6305 10.6305 10.7312 10.7312 12.1834 12.1834 12.6317 12.6317 13.7629 13.7629 13.8077 13.8077 k = 0.3519-0.2031 0.2873 ( 1872 PWs) bands (ev): -52.0190 -52.0190 -26.4821 -26.4821 -25.6651 -25.6651 -25.6579 -25.6579 1.8500 1.8500 6.8024 6.8024 9.3280 9.3280 9.6354 9.6354 9.8307 9.8307 10.4219 10.4219 10.5928 10.5928 10.6340 10.6340 10.7589 10.7589 12.1448 12.1448 12.6035 12.6035 13.6874 13.6874 13.7282 13.7282 k = 0.3611-0.2085 0.2948 ( 1872 PWs) bands (ev): -52.0190 -52.0190 -26.4824 -26.4824 -25.6655 -25.6655 -25.6581 -25.6581 1.9043 1.9043 6.7729 6.7729 9.3394 9.3394 9.6495 9.6495 9.8073 9.8073 10.3715 10.3715 10.5961 10.5961 10.6375 10.6375 10.7867 10.7867 12.1100 12.1100 12.5755 12.5755 13.6148 13.6148 13.6518 13.6518 k = 0.3704-0.2138 0.3024 ( 1868 PWs) bands (ev): -52.0189 -52.0189 -26.4826 -26.4826 -25.6659 -25.6659 -25.6582 -25.6582 1.9568 1.9568 6.7466 6.7466 9.3504 9.3504 9.6630 9.6630 9.7852 9.7852 10.3174 10.3174 10.6004 10.6004 10.6415 10.6415 10.8145 10.8145 12.0794 12.0794 12.5480 12.5480 13.5454 13.5454 13.5788 13.5788 k = 0.3796-0.2192 0.3100 ( 1868 PWs) bands (ev): -52.0189 -52.0189 -26.4828 -26.4828 -25.6662 -25.6662 -25.6584 -25.6584 2.0071 2.0071 6.7232 6.7232 9.3609 9.3609 9.6758 9.6758 9.7643 9.7643 10.2606 10.2606 10.6054 10.6054 10.6457 10.6457 10.8418 10.8418 12.0526 12.0526 12.5210 12.5210 13.4794 13.4794 13.5092 13.5092 k = 0.3889-0.2245 0.3175 ( 1868 PWs) bands (ev): -52.0188 -52.0188 -26.4830 -26.4830 -25.6666 -25.6666 -25.6586 -25.6586 2.0551 2.0551 6.7028 6.7028 9.3708 9.3708 9.6878 9.6878 9.7447 9.7447 10.2021 10.2021 10.6112 10.6112 10.6502 10.6502 10.8685 10.8685 12.0296 12.0296 12.4948 12.4948 13.4169 13.4169 13.4434 13.4434 k = 0.3981-0.2299 0.3251 ( 1868 PWs) bands (ev): -52.0188 -52.0188 -26.4832 -26.4832 -25.6669 -25.6669 -25.6587 -25.6587 2.1004 2.1004 6.6853 6.6853 9.3802 9.3802 9.6987 9.6987 9.7267 9.7267 10.1430 10.1430 10.6174 10.6174 10.6549 10.6549 10.8943 10.8943 12.0100 12.0100 12.4695 12.4695 13.3583 13.3583 13.3816 13.3816 k = 0.4074-0.2352 0.3326 ( 1868 PWs) bands (ev): -52.0187 -52.0187 -26.4834 -26.4834 -25.6671 -25.6671 -25.6588 -25.6588 2.1428 2.1428 6.6703 6.6703 9.3889 9.3889 9.7055 9.7055 9.7135 9.7135 10.0844 10.0844 10.6242 10.6242 10.6598 10.6598 10.9190 10.9190 11.9935 11.9935 12.4453 12.4453 13.3038 13.3038 13.3241 13.3241 k = 0.4167-0.2406 0.3402 ( 1868 PWs) bands (ev): -52.0187 -52.0187 -26.4836 -26.4836 -25.6674 -25.6674 -25.6590 -25.6590 2.1821 2.1821 6.6579 6.6579 9.3970 9.3970 9.6933 9.6933 9.7197 9.7197 10.0274 10.0274 10.6312 10.6312 10.6646 10.6646 10.9424 10.9424 11.9798 11.9798 12.4224 12.4224 13.2536 13.2536 13.2710 13.2710 k = 0.4259-0.2459 0.3478 ( 1884 PWs) bands (ev): -52.0187 -52.0187 -26.4838 -26.4838 -25.6676 -25.6676 -25.6591 -25.6591 2.2179 2.2179 6.6476 6.6476 9.4043 9.4043 9.6796 9.6796 9.7280 9.7280 9.9730 9.9730 10.6382 10.6382 10.6692 10.6692 10.9641 10.9641 11.9685 11.9685 12.4010 12.4010 13.2079 13.2079 13.2226 13.2226 k = 0.4352-0.2513 0.3553 ( 1872 PWs) bands (ev): -52.0186 -52.0186 -26.4839 -26.4839 -25.6678 -25.6678 -25.6592 -25.6592 2.2501 2.2501 6.6394 6.6394 9.4109 9.4109 9.6673 9.6673 9.7354 9.7354 9.9223 9.9223 10.6454 10.6454 10.6737 10.6737 10.9841 10.9841 11.9594 11.9594 12.3814 12.3814 13.1671 13.1671 13.1793 13.1793 k = 0.4444-0.2566 0.3629 ( 1864 PWs) bands (ev): -52.0186 -52.0186 -26.4840 -26.4840 -25.6680 -25.6680 -25.6593 -25.6593 2.2784 2.2784 6.6330 6.6330 9.4168 9.4168 9.6567 9.6567 9.7419 9.7419 9.8763 9.8763 10.6522 10.6522 10.6777 10.6777 11.0022 11.0022 11.9520 11.9520 12.3637 12.3637 13.1312 13.1312 13.1412 13.1412 k = 0.4537-0.2619 0.3704 ( 1856 PWs) bands (ev): -52.0186 -52.0186 -26.4841 -26.4841 -25.6682 -25.6682 -25.6593 -25.6593 2.3027 2.3027 6.6281 6.6281 9.4218 9.4218 9.6475 9.6475 9.7474 9.7474 9.8358 9.8358 10.6587 10.6587 10.6813 10.6813 11.0179 11.0179 11.9463 11.9463 12.3484 12.3484 13.1004 13.1004 13.1085 13.1085 k = 0.4630-0.2673 0.3780 ( 1864 PWs) bands (ev): -52.0186 -52.0186 -26.4842 -26.4842 -25.6683 -25.6683 -25.6594 -25.6594 2.3228 2.3228 6.6244 6.6244 9.4260 9.4260 9.6399 9.6399 9.7518 9.7518 9.8016 9.8016 10.6643 10.6643 10.6840 10.6840 11.0311 11.0311 11.9418 11.9418 12.3354 12.3354 13.0748 13.0748 13.0814 13.0814 k = 0.4722-0.2726 0.3856 ( 1864 PWs) bands (ev): -52.0185 -52.0185 -26.4843 -26.4843 -25.6684 -25.6684 -25.6594 -25.6594 2.3386 2.3386 6.6219 6.6219 9.4293 9.4293 9.6340 9.6340 9.7550 9.7550 9.7745 9.7745 10.6691 10.6691 10.6860 10.6860 11.0416 11.0416 11.9386 11.9386 12.3251 12.3251 13.0548 13.0548 13.0602 13.0602 k = 0.4815-0.2780 0.3931 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4843 -26.4843 -25.6685 -25.6685 -25.6595 -25.6595 2.3500 2.3500 6.6202 6.6202 9.4317 9.4317 9.6297 9.6297 9.7522 9.7522 9.7599 9.7599 10.6728 10.6728 10.6874 10.6874 11.0493 11.0493 11.9362 11.9362 12.3175 12.3175 13.0404 13.0404 13.0449 13.0449 k = 0.4907-0.2833 0.4007 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4843 -26.4843 -25.6685 -25.6685 -25.6595 -25.6595 2.3568 2.3568 6.6192 6.6192 9.4331 9.4331 9.6271 9.6271 9.7413 9.7413 9.7601 9.7601 10.6753 10.6753 10.6882 10.6882 11.0539 11.0539 11.9349 11.9349 12.3130 12.3130 13.0317 13.0317 13.0357 13.0357 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4843 -26.4843 -25.6685 -25.6685 -25.6595 -25.6595 2.3591 2.3591 6.6189 6.6189 9.4336 9.4336 9.6263 9.6263 9.7374 9.7374 9.7605 9.7605 10.6761 10.6761 10.6884 10.6884 11.0555 11.0555 11.9345 11.9345 12.3115 12.3115 13.0288 13.0288 13.0326 13.0326 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4843 -26.4843 -25.6685 -25.6685 -25.6595 -25.6595 2.3591 2.3591 6.6189 6.6189 9.4336 9.4336 9.6263 9.6263 9.7374 9.7374 9.7605 9.7605 10.6761 10.6761 10.6884 10.6884 11.0555 11.0555 11.9345 11.9345 12.3115 12.3115 13.0288 13.0288 13.0326 13.0326 k = 0.5000-0.2780 0.4158 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4845 -26.4842 -25.6687 -25.6684 -25.6595 -25.6595 2.3590 2.3597 6.6198 6.6206 9.4060 9.4243 9.6146 9.6224 9.7059 9.7142 9.8079 9.8098 10.6748 10.6773 10.6863 10.6908 11.0589 11.0593 11.9343 11.9362 12.3098 12.3121 13.0279 13.0289 13.0313 13.0338 k = 0.5000-0.2673 0.4234 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4846 -26.4841 -25.6688 -25.6682 -25.6595 -25.6595 2.3593 2.3607 6.6233 6.6248 9.3546 9.3842 9.5697 9.5805 9.7158 9.7278 9.8676 9.8736 10.6734 10.6785 10.6844 10.6934 11.0693 11.0702 11.9356 11.9393 12.3071 12.3118 13.0250 13.0281 13.0313 13.0351 k = 0.5000-0.2566 0.4309 ( 1862 PWs) bands (ev): -52.0185 -52.0185 -26.4848 -26.4839 -25.6690 -25.6680 -25.6595 -25.6595 2.3602 2.3623 6.6294 6.6317 9.2917 9.3278 9.5052 9.5191 9.7506 9.7619 9.9283 9.9379 10.6720 10.6798 10.6829 10.6965 11.0866 11.0878 11.9385 11.9439 12.3034 12.3106 13.0201 13.0259 13.0326 13.0372 k = 0.5000-0.2459 0.4385 ( 1854 PWs) bands (ev): -52.0185 -52.0185 -26.4849 -26.4838 -25.6691 -25.6679 -25.6596 -25.6595 2.3614 2.3642 6.6381 6.6411 9.2227 9.2633 9.4352 9.4521 9.7895 9.7987 9.9890 10.0014 10.6707 10.6807 10.6821 10.7000 11.1099 11.1110 11.9431 11.9500 12.2987 12.3085 13.0140 13.0222 13.0348 13.0402 k = 0.5000-0.2352 0.4460 ( 1854 PWs) bands (ev): -52.0185 -52.0185 -26.4851 -26.4836 -25.6692 -25.6677 -25.6596 -25.6596 2.3631 2.3666 6.6492 6.6531 9.1502 9.1943 9.3632 9.3829 9.8265 9.8335 10.0493 10.0636 10.6693 10.6803 10.6832 10.7038 11.1382 11.1392 11.9493 11.9576 12.2930 12.3056 13.0068 13.0172 13.0378 13.0441 k = 0.5000-0.2245 0.4536 ( 1850 PWs) bands (ev): -52.0185 -52.0185 -26.4852 -26.4835 -25.6693 -25.6675 -25.6596 -25.6596 2.3653 2.3694 6.6630 6.6677 9.0755 9.1226 9.2903 9.3126 9.8599 9.8650 10.1090 10.1239 10.6681 10.6796 10.6850 10.7081 11.1708 11.1712 11.9574 11.9668 12.2863 12.3020 12.9990 13.0115 13.0415 13.0487 k = 0.5000-0.2138 0.4612 ( 1860 PWs) bands (ev): -52.0185 -52.0185 -26.4853 -26.4834 -25.6694 -25.6673 -25.6597 -25.6597 2.3678 2.3726 6.6792 6.6848 8.9994 9.0491 9.2172 9.2418 9.8891 9.8927 10.1675 10.1821 10.6669 10.6791 10.6869 10.7128 11.2060 11.2064 11.9673 11.9775 12.2788 12.2979 12.9907 13.0051 13.0460 13.0540 k = 0.5000-0.2031 0.4687 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4854 -26.4832 -25.6695 -25.6671 -25.6597 -25.6597 2.3706 2.3761 6.6979 6.7045 8.9224 8.9745 9.1444 9.1713 9.9142 9.9169 10.2247 10.2379 10.6660 10.6790 10.6894 10.7180 11.2423 11.2440 11.9793 11.9898 12.2706 12.2932 12.9823 12.9986 13.0512 13.0600 k = 0.5000-0.1925 0.4763 ( 1862 PWs) bands (ev): -52.0185 -52.0185 -26.4856 -26.4831 -25.6696 -25.6669 -25.6598 -25.6598 2.3737 2.3799 6.7190 6.7267 8.8449 8.8992 9.0725 9.1015 9.9355 9.9376 10.2800 10.2911 10.6652 10.6791 10.6920 10.7236 11.2792 11.2826 11.9932 12.0037 12.2617 12.2883 12.9739 12.9919 13.0570 13.0666 k = 0.5000-0.1818 0.4838 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4857 -26.4830 -25.6697 -25.6666 -25.6599 -25.6599 2.3772 2.3839 6.7426 6.7515 8.7671 8.8237 9.0020 9.0328 9.9535 9.9553 10.3334 10.3414 10.6647 10.6795 10.6950 10.7295 11.3156 11.3210 12.0091 12.0193 12.2523 12.2831 12.9658 12.9854 13.0634 13.0738 k = 0.5000-0.1711 0.4914 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4858 -26.4829 -25.6698 -25.6664 -25.6600 -25.6599 2.3808 2.3881 6.7685 6.7787 8.6892 8.7480 8.9333 8.9658 9.9687 9.9702 10.3844 10.3887 10.6643 10.6801 10.6982 10.7358 11.3508 11.3586 12.0269 12.0363 12.2426 12.2779 12.9581 12.9792 13.0704 13.0815 k = 0.5000-0.1604 0.4990 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4859 -26.4827 -25.6698 -25.6662 -25.6601 -25.6600 2.3846 2.3925 6.7967 6.8084 8.6115 8.6723 8.8669 8.9009 9.9812 9.9828 10.4327 10.4329 10.6641 10.6809 10.7017 10.7423 11.3839 11.3943 12.0463 12.0547 12.2327 12.2728 12.9508 12.9734 13.0779 13.0896 k = 0.5000-0.1497 0.5065 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4860 -26.4826 -25.6699 -25.6660 -25.6602 -25.6600 2.3885 2.3970 6.8272 6.8406 8.5340 8.5969 8.8032 8.8385 9.9917 9.9933 10.4738 10.4780 10.6641 10.6820 10.7055 10.7490 11.4145 11.4279 12.0671 12.0743 12.2229 12.2679 12.9441 12.9680 13.0858 13.0979 k = 0.5000-0.1390 0.5141 ( 1860 PWs) bands (ev): -52.0185 -52.0185 -26.4861 -26.4825 -25.6699 -25.6657 -25.6603 -25.6601 2.3924 2.4015 6.8599 6.8752 8.4568 8.5218 8.7426 8.7789 10.0004 10.0021 10.5114 10.5202 10.6641 10.6833 10.7095 10.7558 11.4423 11.4587 12.0886 12.0946 12.2134 12.2633 12.9379 12.9632 13.0940 13.1065 k = 0.5000-0.1283 0.5217 ( 1860 PWs) bands (ev): -52.0185 -52.0185 -26.4862 -26.4824 -25.6700 -25.6655 -25.6604 -25.6602 2.3964 2.4059 6.8946 6.9122 8.3800 8.4473 8.6854 8.7225 10.0075 10.0095 10.5457 10.5589 10.6644 10.6849 10.7137 10.7624 11.4673 11.4867 12.1100 12.1154 12.2049 12.2593 12.9324 12.9589 13.1024 13.1153 k = 0.5000-0.1176 0.5292 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4863 -26.4823 -25.6700 -25.6653 -25.6606 -25.6602 2.4003 2.4103 6.9313 6.9515 8.3037 8.3736 8.6319 8.6696 10.0134 10.0156 10.5767 10.5936 10.6648 10.6871 10.7183 10.7687 11.4892 11.5116 12.1299 12.1362 12.1984 12.2557 12.9274 12.9551 13.1108 13.1239 k = 0.5000-0.1069 0.5368 ( 1864 PWs) bands (ev): -52.0185 -52.0185 -26.4864 -26.4823 -25.6701 -25.6650 -25.6607 -25.6603 2.4041 2.4146 6.9698 6.9932 8.2281 8.3009 8.5824 8.6205 10.0182 10.0206 10.6046 10.6235 10.6656 10.6903 10.7234 10.7747 11.5086 11.5337 12.1453 12.1565 12.1966 12.2529 12.9230 12.9518 13.1191 13.1325 k = 0.5000-0.0962 0.5443 ( 1864 PWs) bands (ev): -52.0185 -52.0185 -26.4865 -26.4822 -25.6701 -25.6648 -25.6609 -25.6603 2.4077 2.4186 7.0099 7.0372 8.1532 8.2294 8.5370 8.5755 10.0222 10.0247 10.6287 10.6471 10.6672 10.6955 10.7295 10.7800 11.5253 11.5530 12.1519 12.1757 12.2034 12.2510 12.9192 12.9490 13.1273 13.1407 k = 0.5000-0.0855 0.5519 ( 1864 PWs) bands (ev): -52.0185 -52.0185 -26.4865 -26.4821 -25.6701 -25.6646 -25.6611 -25.6604 2.4112 2.4224 7.0514 7.0834 8.0791 8.1596 8.4960 8.5347 10.0253 10.0281 10.6477 10.6628 10.6714 10.7033 10.7374 10.7844 11.5396 11.5696 12.1506 12.1932 12.2174 12.2501 12.9160 12.9467 13.1351 13.1486 k = 0.5000-0.0748 0.5595 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4866 -26.4821 -25.6701 -25.6643 -25.6612 -25.6604 2.4143 2.4259 7.0938 7.1317 8.0059 8.0919 8.4595 8.4982 10.0279 10.0308 10.6573 10.6712 10.6824 10.7121 10.7480 10.7879 11.5517 11.5837 12.1463 12.2081 12.2336 12.2508 12.9132 12.9447 13.1423 13.1559 k = 0.5000-0.0642 0.5670 ( 1872 PWs) bands (ev): -52.0185 -52.0185 -26.4866 -26.4820 -25.6702 -25.6641 -25.6614 -25.6605 2.4171 2.4290 7.1367 7.1823 7.9337 8.0270 8.4276 8.4664 10.0299 10.0330 10.6604 10.6757 10.6977 10.7192 10.7606 10.7902 11.5618 11.5956 12.1413 12.2193 12.2493 12.2538 12.9109 12.9432 13.1489 13.1625 k = 0.5000-0.0535 0.5746 ( 1872 PWs) bands (ev): -52.0185 -52.0185 -26.4867 -26.4820 -25.6702 -25.6639 -25.6616 -25.6605 2.4196 2.4318 7.1792 7.2349 7.8627 7.9657 8.4004 8.4392 10.0315 10.0347 10.6617 10.6782 10.7129 10.7243 10.7735 10.7913 11.5701 11.6053 12.1365 12.2261 12.2596 12.2635 12.9090 12.9419 13.1548 13.1684 k = 0.5000-0.0428 0.5821 ( 1872 PWs) bands (ev): -52.0185 -52.0185 -26.4867 -26.4819 -25.6702 -25.6636 -25.6618 -25.6605 2.4217 2.4340 7.2202 7.2895 7.7930 7.9093 8.3781 8.4169 10.0327 10.0360 10.6624 10.6798 10.7265 10.7279 10.7851 10.7912 11.5767 11.6130 12.1324 12.2295 12.2668 12.2755 12.9075 12.9409 13.1598 13.1733 k = 0.5000-0.0321 0.5897 ( 1872 PWs) bands (ev): -52.0185 -52.0185 -26.4867 -26.4819 -25.6702 -25.6634 -25.6620 -25.6605 2.4234 2.4359 7.2578 7.3461 7.7246 7.8596 8.3606 8.3994 10.0335 10.0370 10.6628 10.6808 10.7305 10.7385 10.7898 10.7946 11.5817 11.6189 12.1290 12.2312 12.2736 12.2850 12.9063 12.9402 13.1637 13.1773 k = 0.5000-0.0214 0.5973 ( 1872 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4819 -25.6702 -25.6632 -25.6622 -25.6606 2.4246 2.4372 7.2891 7.4045 7.6578 7.8196 8.3481 8.3869 10.0342 10.0377 10.6630 10.6815 10.7323 10.7483 10.7875 10.8015 11.5852 11.6230 12.1266 12.2320 12.2790 12.2920 12.9055 12.9397 13.1666 13.1801 k = 0.5000-0.0107 0.6048 ( 1872 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4819 -25.6702 -25.6630 -25.6623 -25.6606 2.4253 2.4380 7.3106 7.4644 7.5928 7.7930 8.3406 8.3794 10.0345 10.0381 10.6632 10.6818 10.7334 10.7554 10.7850 10.8057 11.5873 11.6255 12.1251 12.2324 12.2823 12.2962 12.9050 12.9394 13.1684 13.1819 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6629 -25.6624 -25.6606 2.4255 2.4383 7.3183 7.5155 7.5400 7.7835 8.3381 8.3769 10.0347 10.0382 10.6633 10.6821 10.7338 10.7582 10.7838 10.8071 11.5881 11.6264 12.1247 12.2326 12.2836 12.2976 12.9049 12.9394 13.1691 13.1825 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6629 -25.6624 -25.6606 2.4255 2.4383 7.3183 7.5155 7.5400 7.7835 8.3381 8.3769 10.0347 10.0382 10.6633 10.6821 10.7338 10.7582 10.7838 10.8071 11.5881 11.6264 12.1247 12.2326 12.2836 12.2976 12.9049 12.9394 13.1691 13.1825 k = 0.4938 0.0108 0.6124 ( 1870 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6630 -25.6624 -25.6606 2.4251 2.4378 7.3144 7.4839 7.5695 7.7849 8.3416 8.3817 10.0346 10.0383 10.6624 10.6812 10.7331 10.7592 10.7838 10.8088 11.5878 11.6260 12.1246 12.2315 12.2836 12.2982 12.9038 12.9379 13.1710 13.1843 k = 0.4875 0.0217 0.6124 ( 1870 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6631 -25.6623 -25.6605 2.4237 2.4364 7.3041 7.4442 7.6023 7.7872 8.3530 8.3964 10.0343 10.0385 10.6602 10.6788 10.7315 10.7625 10.7838 10.8140 11.5871 11.6251 12.1242 12.2285 12.2841 12.3003 12.9003 12.9336 13.1771 13.1898 k = 0.4813 0.0325 0.6124 ( 1874 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4819 -25.6702 -25.6632 -25.6622 -25.6605 2.4217 2.4343 7.2890 7.4055 7.6286 7.7882 8.3730 8.4205 10.0336 10.0383 10.6567 10.6751 10.7293 10.7668 10.7853 10.8224 11.5862 11.6238 12.1235 12.2235 12.2849 12.3035 12.8945 12.9264 13.1868 13.1990 k = 0.4750 0.0433 0.6124 ( 1874 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4819 -25.6702 -25.6633 -25.6621 -25.6605 2.4191 2.4316 7.2708 7.3683 7.6482 7.7866 8.4016 8.4529 10.0323 10.0376 10.6523 10.6705 10.7271 10.7692 10.7908 10.8332 11.5853 11.6223 12.1222 12.2169 12.2861 12.3078 12.8866 12.9169 13.1997 13.2116 k = 0.4688 0.0541 0.6124 ( 1874 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4819 -25.6702 -25.6634 -25.6620 -25.6604 2.4160 2.4284 7.2508 7.3330 7.6612 7.7819 8.4380 8.4923 10.0303 10.0361 10.6475 10.6658 10.7248 10.7690 10.8009 10.8460 11.5845 11.6206 12.1203 12.2090 12.2876 12.3127 12.8769 12.9056 13.2153 13.2272 k = 0.4625 0.0650 0.6124 ( 1870 PWs) bands (ev): -52.0186 -52.0185 -26.4866 -26.4819 -25.6702 -25.6635 -25.6619 -25.6603 2.4126 2.4249 7.2300 7.2995 7.6688 7.7746 8.4809 8.5369 10.0275 10.0337 10.6426 10.6614 10.7227 10.7675 10.8137 10.8606 11.5841 11.6189 12.1177 12.2001 12.2894 12.3180 12.8657 12.8930 13.2329 13.2453 k = 0.4562 0.0758 0.6124 ( 1868 PWs) bands (ev): -52.0186 -52.0185 -26.4866 -26.4819 -25.6702 -25.6636 -25.6618 -25.6602 2.4089 2.4211 7.2091 7.2679 7.6720 7.7651 8.5285 8.5850 10.0238 10.0302 10.6379 10.6577 10.7204 10.7652 10.8283 10.8764 11.5843 11.6176 12.1143 12.1904 12.2916 12.3234 12.8536 12.8795 13.2523 13.2655 k = 0.4500 0.0866 0.6124 ( 1872 PWs) bands (ev): -52.0186 -52.0185 -26.4866 -26.4819 -25.6702 -25.6637 -25.6617 -25.6602 2.4051 2.4172 7.1886 7.2384 7.6718 7.7542 8.5792 8.6353 10.0190 10.0257 10.6336 10.6549 10.7181 10.7625 10.8439 10.8932 11.5853 11.6167 12.1099 12.1798 12.2940 12.3287 12.8408 12.8656 13.2730 13.2873 k = 0.4437 0.0974 0.6124 ( 1866 PWs) bands (ev): -52.0186 -52.0185 -26.4865 -26.4819 -25.6702 -25.6637 -25.6616 -25.6601 2.4013 2.4132 7.1688 7.2110 7.6693 7.7426 8.6315 8.6862 10.0134 10.0203 10.6299 10.6532 10.7158 10.7594 10.8602 10.9106 11.5875 11.6166 12.1048 12.1687 12.2968 12.3339 12.8277 12.8517 13.2950 13.3104 k = 0.4375 0.1083 0.6124 ( 1869 PWs) bands (ev): -52.0186 -52.0186 -26.4865 -26.4819 -25.6702 -25.6638 -25.6615 -25.6600 2.3975 2.4093 7.1502 7.1857 7.6652 7.7307 8.6839 8.7365 10.0068 10.0140 10.6268 10.6526 10.7134 10.7560 10.8765 10.9282 11.5910 11.6176 12.0986 12.1569 12.2998 12.3387 12.8145 12.8379 13.3179 13.3344 k = 0.4313 0.1191 0.6124 ( 1867 PWs) bands (ev): -52.0186 -52.0186 -26.4864 -26.4819 -25.6702 -25.6639 -25.6614 -25.6599 2.3938 2.4055 7.1328 7.1627 7.6602 7.7191 8.7354 8.7851 9.9996 10.0071 10.6244 10.6531 10.7110 10.7522 10.8926 10.9456 11.5961 11.6197 12.0915 12.1445 12.3030 12.3431 12.8016 12.8247 13.3416 13.3592 k = 0.4250 0.1299 0.6124 ( 1869 PWs) bands (ev): -52.0186 -52.0186 -26.4864 -26.4819 -25.6702 -25.6640 -25.6614 -25.6598 2.3903 2.4019 7.1170 7.1419 7.6547 7.7080 8.7848 8.8310 9.9917 9.9997 10.6225 10.6547 10.7086 10.7480 10.9079 10.9623 11.6028 11.6233 12.0836 12.1317 12.3062 12.3470 12.7892 12.8121 13.3657 13.3845 k = 0.4188 0.1407 0.6124 ( 1871 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4819 -25.6702 -25.6640 -25.6613 -25.6598 2.3871 2.3986 7.1028 7.1234 7.6492 7.6978 8.8312 8.8734 9.9836 9.9922 10.6212 10.6572 10.7063 10.7435 10.9221 10.9779 11.6110 11.6282 12.0750 12.1187 12.3093 12.3505 12.7775 12.8004 13.3902 13.4100 k = 0.4125 0.1516 0.6124 ( 1865 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4819 -25.6702 -25.6641 -25.6613 -25.6597 2.3842 2.3956 7.0904 7.1072 7.6440 7.6886 8.8740 8.9114 9.9755 9.9849 10.6203 10.6606 10.7041 10.7387 10.9349 10.9920 11.6204 11.6344 12.0660 12.1057 12.3124 12.3534 12.7668 12.7899 13.4148 13.4354 k = 0.4062 0.1624 0.6124 ( 1867 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4820 -25.6702 -25.6641 -25.6612 -25.6597 2.3817 2.3929 7.0798 7.0934 7.6393 7.6806 8.9121 8.9444 9.9677 9.9779 10.6198 10.6646 10.7019 10.7336 10.9459 11.0043 11.6305 11.6414 12.0568 12.0930 12.3153 12.3558 12.7572 12.7807 13.4391 13.4603 k = 0.4000 0.1732 0.6124 ( 1868 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6612 -25.6596 2.3796 2.3907 7.0712 7.0819 7.6352 7.6739 8.9451 8.9716 9.9607 9.9717 10.6196 10.6692 10.6999 10.7285 10.9551 11.0146 11.6407 11.6487 12.0480 12.0813 12.3178 12.3577 12.7491 12.7729 13.4624 13.4841 k = 0.3937 0.1840 0.6124 ( 1868 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6596 2.3779 2.3890 7.0646 7.0728 7.6319 7.6687 8.9722 8.9927 9.9548 9.9664 10.6195 10.6741 10.6980 10.7235 10.9622 11.0227 11.6502 11.6557 12.0401 12.0710 12.3199 12.3592 12.7425 12.7667 13.4841 13.5059 k = 0.3875 0.1949 0.6124 ( 1866 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3767 2.3877 7.0600 7.0662 7.6295 7.6649 8.9930 9.0071 9.9503 9.9625 10.6196 10.6790 10.6962 10.7191 10.9673 11.0285 11.6579 11.6614 12.0339 12.0630 12.3215 12.3602 12.7377 12.7621 13.5026 13.5243 k = 0.3812 0.2057 0.6124 ( 1866 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3759 2.3870 7.0573 7.0621 7.6280 7.6626 9.0070 9.0145 9.9475 9.9600 10.6196 10.6832 10.6944 10.7159 10.9704 11.0320 11.6631 11.6652 12.0298 12.0578 12.3225 12.3607 12.7348 12.7594 13.5157 13.5371 k = 0.3750 0.2165 0.6124 ( 1878 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3757 2.3867 7.0565 7.0606 7.6275 7.6618 9.0128 9.0158 9.9465 9.9591 10.6196 10.6851 10.6932 10.7146 10.9714 11.0331 11.6649 11.6664 12.0283 12.0560 12.3228 12.3609 12.7338 12.7584 13.5205 13.5418 k = 0.3750 0.2165 0.6124 ( 1878 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3757 2.3867 7.0565 7.0606 7.6275 7.6618 9.0128 9.0158 9.9465 9.9591 10.6196 10.6851 10.6932 10.7146 10.9714 11.0331 11.6649 11.6664 12.0283 12.0560 12.3228 12.3609 12.7338 12.7584 13.5205 13.5418 k = 0.3685 0.2128 0.6018 ( 1874 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4819 -25.6702 -25.6640 -25.6612 -25.6595 2.3703 2.3815 7.0980 7.0984 7.5481 7.5771 8.9770 8.9802 9.9731 9.9858 10.6168 10.6816 10.6952 10.7171 11.0207 11.0882 11.6812 11.6832 12.0273 12.0609 12.3433 12.3819 12.7261 12.7515 13.5752 13.5968 k = 0.3621 0.2090 0.5913 ( 1868 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4818 -25.6702 -25.6637 -25.6613 -25.6594 2.3631 2.3746 7.1321 7.1386 7.4789 7.4994 8.9422 8.9456 10.0000 10.0128 10.6134 10.6774 10.6970 10.7195 11.0687 11.1423 11.6930 11.6956 12.0259 12.0657 12.3662 12.4050 12.7211 12.7471 13.6331 13.6552 k = 0.3556 0.2053 0.5807 ( 1868 PWs) bands (ev): -52.0186 -52.0186 -26.4861 -26.4817 -25.6702 -25.6635 -25.6613 -25.6593 2.3539 2.3655 7.1552 7.1744 7.4268 7.4329 8.9086 8.9122 10.0272 10.0398 10.6095 10.6726 10.6988 10.7217 11.1148 11.1946 11.7007 11.7040 12.0243 12.0707 12.3911 12.4298 12.7191 12.7453 13.6583 13.6907 k = 0.3491 0.2016 0.5701 ( 1872 PWs) bands (ev): -52.0187 -52.0186 -26.4861 -26.4816 -25.6701 -25.6632 -25.6614 -25.6592 2.3427 2.3543 7.1570 7.1954 7.3879 7.4025 8.8763 8.8801 10.0544 10.0669 10.6050 10.6671 10.7005 10.7237 11.1587 11.2447 11.7046 11.7088 12.0233 12.0763 12.4174 12.4558 12.7203 12.7463 13.6586 13.6975 k = 0.3427 0.1978 0.5596 ( 1866 PWs) bands (ev): -52.0187 -52.0186 -26.4860 -26.4815 -25.6701 -25.6630 -25.6614 -25.6591 2.3291 2.3408 7.1332 7.1852 7.3810 7.4110 8.8454 8.8493 10.0815 10.0937 10.6001 10.6610 10.7022 10.7256 11.1999 11.2917 11.7053 11.7103 12.0236 12.0832 12.4445 12.4825 12.7248 12.7503 13.6602 13.7003 k = 0.3362 0.1941 0.5490 ( 1866 PWs) bands (ev): -52.0187 -52.0187 -26.4859 -26.4814 -25.6700 -25.6629 -25.6613 -25.6590 2.3130 2.3246 7.0936 7.1478 7.4083 7.4421 8.8159 8.8199 10.1083 10.1200 10.5946 10.6542 10.7038 10.7275 11.2374 11.3346 11.7031 11.7088 12.0262 12.0920 12.4719 12.5095 12.7328 12.7574 13.6633 13.7042 k = 0.3297 0.1904 0.5385 ( 1866 PWs) bands (ev): -52.0187 -52.0187 -26.4858 -26.4813 -25.6699 -25.6628 -25.6612 -25.6588 2.2943 2.3058 7.0494 7.1016 7.4517 7.4853 8.7878 8.7920 10.1347 10.1457 10.5887 10.6468 10.7053 10.7292 11.2706 11.3721 11.6984 11.7048 12.0324 12.1034 12.4994 12.5364 12.7444 12.7677 13.6682 13.7096 k = 0.3233 0.1866 0.5279 ( 1866 PWs) bands (ev): -52.0187 -52.0187 -26.4857 -26.4812 -25.6698 -25.6627 -25.6610 -25.6587 2.2728 2.2842 7.0063 7.0559 7.5020 7.5347 8.7613 8.7656 10.1604 10.1706 10.5823 10.6388 10.7067 10.7308 11.2989 11.4031 11.6914 11.6984 12.0436 12.1182 12.5265 12.5630 12.7596 12.7812 13.6753 13.7168 k = 0.3168 0.1829 0.5173 ( 1870 PWs) bands (ev): -52.0188 -52.0187 -26.4856 -26.4811 -25.6697 -25.6627 -25.6608 -25.6586 2.2486 2.2597 6.9668 7.0139 7.5560 7.5879 8.7363 8.7407 10.1853 10.1945 10.5755 10.6301 10.7081 10.7322 11.3215 11.4263 11.6824 11.6900 12.0609 12.1372 12.5530 12.5891 12.7785 12.7980 13.6848 13.7260 k = 0.3103 0.1792 0.5068 ( 1868 PWs) bands (ev): -52.0188 -52.0188 -26.4855 -26.4810 -25.6695 -25.6627 -25.6605 -25.6584 2.2214 2.2323 6.9323 6.9771 7.6124 7.6437 8.7130 8.7175 10.2093 10.2173 10.5683 10.6210 10.7093 10.7335 11.3379 11.4410 11.6717 11.6798 12.0852 12.1609 12.5789 12.6145 12.8011 12.8181 13.6969 13.7375 k = 0.3039 0.1754 0.4962 ( 1868 PWs) bands (ev): -52.0188 -52.0188 -26.4853 -26.4809 -25.6693 -25.6627 -25.6603 -25.6582 2.1914 2.2019 6.9034 6.9461 7.6705 7.7013 8.6913 8.6959 10.2321 10.2387 10.5607 10.6112 10.7104 10.7347 11.3480 11.4470 11.6593 11.6678 12.1166 12.1896 12.6040 12.6392 12.8275 12.8415 13.7120 13.7514 k = 0.2974 0.1717 0.4857 ( 1864 PWs) bands (ev): -52.0188 -52.0188 -26.4851 -26.4808 -25.6691 -25.6627 -25.6600 -25.6581 2.1584 2.1685 6.8806 6.9211 7.7298 7.7603 8.6714 8.6761 10.2537 10.2587 10.5528 10.6010 10.7115 10.7358 11.3517 11.4448 11.6453 11.6544 12.1546 12.2232 12.6283 12.6630 12.8577 12.8683 13.7302 13.7682 k = 0.2909 0.1680 0.4751 ( 1864 PWs) bands (ev): -52.0189 -52.0189 -26.4849 -26.4807 -25.6689 -25.6627 -25.6597 -25.6579 2.1226 2.1323 6.8639 6.9025 7.7902 7.8202 8.6532 8.6580 10.2740 10.2770 10.5446 10.5902 10.7124 10.7367 11.3493 11.4352 11.6298 11.6394 12.1984 12.2614 12.6518 12.6859 12.8919 12.8985 13.7517 13.7878 k = 0.2845 0.1642 0.4646 ( 1865 PWs) bands (ev): -52.0189 -52.0189 -26.4847 -26.4806 -25.6687 -25.6626 -25.6594 -25.6577 2.0840 2.0932 6.8535 6.8903 7.8512 7.8809 8.6369 8.6418 10.2928 10.2936 10.5363 10.5790 10.7133 10.7375 11.3413 11.4194 11.6130 11.6231 12.2467 12.3035 12.6744 12.7081 12.9300 12.9323 13.7768 13.8105 k = 0.2780 0.1605 0.4540 ( 1869 PWs) bands (ev): -52.0190 -52.0189 -26.4845 -26.4804 -25.6684 -25.6626 -25.6591 -25.6575 2.0427 2.0515 6.8495 6.8844 7.9128 7.9421 8.6225 8.6274 10.3085 10.3101 10.5278 10.5674 10.7140 10.7381 11.3283 11.3984 11.5947 11.6053 12.2982 12.3488 12.6963 12.7294 12.9698 12.9723 13.8054 13.8364 k = 0.2716 0.1568 0.4434 ( 1869 PWs) bands (ev): -52.0190 -52.0190 -26.4842 -26.4803 -25.6681 -25.6625 -25.6588 -25.6573 1.9989 2.0072 6.8516 6.8848 7.9745 8.0034 8.6101 8.6151 10.3214 10.3258 10.5193 10.5555 10.7147 10.7386 11.3111 11.3732 11.5750 11.5862 12.3518 12.3963 12.7176 12.7501 13.0114 13.0191 13.8377 13.8658 k = 0.2651 0.1530 0.4329 ( 1867 PWs) bands (ev): -52.0190 -52.0190 -26.4840 -26.4802 -25.6678 -25.6624 -25.6585 -25.6571 1.9527 1.9605 6.8599 6.8913 8.0362 8.0646 8.5999 8.6048 10.3324 10.3400 10.5110 10.5434 10.7152 10.7390 11.2903 11.3449 11.5540 11.5657 12.4063 12.4450 12.7382 12.7700 13.0574 13.0705 13.8739 13.8985 k = 0.2586 0.1493 0.4223 ( 1863 PWs) bands (ev): -52.0191 -52.0191 -26.4837 -26.4800 -25.6675 -25.6623 -25.6582 -25.6569 1.9044 1.9116 6.8741 6.9039 8.0975 8.1252 8.5920 8.5968 10.3415 10.3526 10.5029 10.5311 10.7156 10.7393 11.2665 11.3140 11.5316 11.5437 12.4605 12.4939 12.7582 12.7893 13.1082 13.1268 13.9136 13.9346 k = 0.2522 0.1456 0.4118 ( 1863 PWs) bands (ev): -52.0191 -52.0191 -26.4834 -26.4799 -25.6671 -25.6622 -25.6579 -25.6567 1.8541 1.8608 6.8942 6.9223 8.1580 8.1849 8.5867 8.5913 10.3484 10.3635 10.4952 10.5189 10.7159 10.7394 11.2402 11.2812 11.5078 11.5204 12.5137 12.5421 12.7777 12.8081 13.1642 13.1884 13.9570 13.9742 k = 0.2457 0.1418 0.4012 ( 1867 PWs) bands (ev): -52.0192 -52.0192 -26.4831 -26.4797 -25.6667 -25.6621 -25.6576 -25.6565 1.8020 1.8082 6.9198 6.9463 8.2171 8.2429 8.5844 8.5888 10.3532 10.3727 10.4880 10.5068 10.7161 10.7394 11.2120 11.2468 11.4826 11.4957 12.5650 12.5887 12.7967 12.8265 13.2257 13.2554 14.0038 14.0169 k = 0.2392 0.1381 0.3907 ( 1869 PWs) bands (ev): -52.0192 -52.0192 -26.4828 -26.4796 -25.6663 -25.6619 -25.6573 -25.6563 1.7485 1.7542 6.9507 6.9757 8.2741 8.2983 8.5860 8.5897 10.3561 10.3800 10.4816 10.4953 10.7161 10.7392 11.1825 11.2116 11.4561 11.4696 12.6139 12.6331 12.8153 12.8444 13.2931 13.3281 14.0538 14.0628 k = 0.2328 0.1344 0.3801 ( 1869 PWs) bands (ev): -52.0193 -52.0193 -26.4825 -26.4794 -25.6659 -25.6617 -25.6570 -25.6561 1.6936 1.6988 6.9867 7.0102 8.3277 8.3498 8.5925 8.5951 10.3570 10.3854 10.4759 10.4846 10.7160 10.7390 11.1519 11.1758 11.4282 11.4422 12.6600 12.6749 12.8336 12.8619 13.3664 13.4064 14.1067 14.1115 k = 0.2263 0.1307 0.3695 ( 1871 PWs) bands (ev): -52.0194 -52.0193 -26.4822 -26.4792 -25.6655 -25.6615 -25.6567 -25.6559 1.6377 1.6425 7.0276 7.0496 8.3763 8.3954 8.6056 8.6063 10.3562 10.3886 10.4709 10.4750 10.7158 10.7385 11.1207 11.1397 11.3990 11.4135 12.7030 12.7139 12.8516 12.8792 13.4456 13.4904 14.1622 14.1628 k = 0.2198 0.1269 0.3590 ( 1871 PWs) bands (ev): -52.0194 -52.0194 -26.4818 -26.4791 -25.6650 -25.6613 -25.6564 -25.6557 1.5810 1.5853 7.0730 7.0936 8.4181 8.4331 8.6250 8.6272 10.3540 10.3895 10.4665 10.4671 10.7153 10.7379 11.0893 11.1038 11.3684 11.3834 12.7430 12.7501 12.8694 12.8962 13.5302 13.5797 14.2164 14.2199 k = 0.2134 0.1232 0.3484 ( 1875 PWs) bands (ev): -52.0195 -52.0195 -26.4815 -26.4789 -25.6645 -25.6611 -25.6561 -25.6555 1.5237 1.5276 7.1226 7.1419 8.4517 8.4623 8.6523 8.6576 10.3508 10.3878 10.4610 10.4624 10.7146 10.7371 11.0579 11.0682 11.3367 11.3522 12.7801 12.7836 12.8869 12.9129 13.6202 13.6740 14.2718 14.2794 k = 0.2069 0.1195 0.3379 ( 1875 PWs) bands (ev): -52.0195 -52.0195 -26.4811 -26.4787 -25.6640 -25.6608 -25.6559 -25.6553 1.4661 1.4696 7.1763 7.1942 8.4775 8.4841 8.6876 8.6953 10.3470 10.3839 10.4568 10.4586 10.7137 10.7360 11.0270 11.0333 11.3037 11.3197 12.8146 12.8147 12.9043 12.9295 13.7149 13.7731 14.3287 14.3404 k = 0.2004 0.1157 0.3273 ( 1873 PWs) bands (ev): -52.0196 -52.0196 -26.4808 -26.4785 -25.6635 -25.6605 -25.6556 -25.6551 1.4083 1.4115 7.2336 7.2502 8.4976 8.5012 8.7284 8.7376 10.3431 10.3784 10.4541 10.4546 10.7125 10.7347 10.9967 10.9994 11.2696 11.2863 12.8436 12.8465 12.9215 12.9459 13.8140 13.8764 14.3866 14.4023 k = 0.1940 0.1120 0.3167 ( 1881 PWs) bands (ev): -52.0197 -52.0197 -26.4804 -26.4783 -25.6630 -25.6602 -25.6553 -25.6549 1.3506 1.3534 7.2943 7.3097 8.5143 8.5158 8.7722 8.7817 10.3394 10.3718 10.4504 10.4523 10.7109 10.7331 10.9666 10.9673 11.2344 11.2518 12.8705 12.8762 12.9386 12.9622 13.9168 13.9836 14.4452 14.4648 k = 0.1875 0.1083 0.3062 ( 1881 PWs) bands (ev): -52.0197 -52.0197 -26.4800 -26.4781 -25.6625 -25.6599 -25.6551 -25.6547 1.2932 1.2957 7.3581 7.3723 8.5293 8.5294 8.8168 8.8260 10.3363 10.3650 10.4459 10.4512 10.7088 10.7310 10.9355 10.9392 11.1984 11.2165 12.8958 12.9039 12.9555 12.9783 14.0231 14.0941 14.5040 14.5274 k = 0.1810 0.1045 0.2956 ( 1885 PWs) bands (ev): -52.0198 -52.0198 -26.4797 -26.4778 -25.6619 -25.6596 -25.6548 -25.6545 1.2363 1.2385 7.4247 7.4377 8.5431 8.5439 8.8609 8.8692 10.3341 10.3582 10.4408 10.4504 10.7061 10.7284 10.9061 10.9126 11.1617 11.1806 12.9197 12.9299 12.9723 12.9943 14.1322 14.2076 14.5629 14.5898 k = 0.1746 0.1008 0.2851 ( 1885 PWs) bands (ev): -52.0199 -52.0199 -26.4793 -26.4776 -25.6614 -25.6592 -25.6546 -25.6543 1.1800 1.1820 7.4937 7.5057 8.5572 8.5588 8.9034 8.9105 10.3330 10.3518 10.4351 10.4497 10.7025 10.7251 10.8788 10.8877 11.1245 11.1443 12.9423 12.9543 12.9889 13.0101 14.2436 14.3233 14.6215 14.6515 k = 0.1681 0.0971 0.2745 ( 1887 PWs) bands (ev): -52.0199 -52.0199 -26.4789 -26.4774 -25.6608 -25.6589 -25.6544 -25.6541 1.1246 1.1263 7.5649 7.5758 8.5721 8.5743 8.9436 8.9493 10.3330 10.3458 10.4290 10.4494 10.6978 10.7210 10.8539 10.8647 11.0871 11.1079 12.9639 12.9774 13.0054 13.0259 14.3566 14.4404 14.6798 14.7125 k = 0.1616 0.0933 0.2640 ( 1891 PWs) bands (ev): -52.0200 -52.0200 -26.4786 -26.4772 -25.6603 -25.6585 -25.6542 -25.6540 1.0701 1.0716 7.6380 7.6478 8.5881 8.5907 8.9811 8.9853 10.3340 10.3401 10.4228 10.4495 10.6914 10.7156 10.8317 10.8438 11.0499 11.0717 12.9846 12.9992 13.0218 13.0414 14.4705 14.5575 14.7386 14.7726 k = 0.1552 0.0896 0.2534 ( 1891 PWs) bands (ev): -52.0201 -52.0201 -26.4782 -26.4770 -25.6597 -25.6581 -25.6539 -25.6538 1.0168 1.0181 7.7125 7.7213 8.6052 8.6082 9.0155 9.0182 10.3344 10.3353 10.4171 10.4504 10.6832 10.7087 10.8126 10.8252 11.0135 11.0363 13.0045 13.0200 13.0379 13.0568 14.5840 14.6710 14.8008 14.8321 k = 0.1487 0.0859 0.2428 ( 1891 PWs) bands (ev): -52.0201 -52.0201 -26.4779 -26.4767 -25.6592 -25.6577 -25.6537 -25.6536 0.9647 0.9658 7.7882 7.7960 8.6236 8.6268 9.0466 9.0477 10.3282 10.3358 10.4132 10.4525 10.6724 10.6998 10.7966 10.8090 10.9786 11.0021 13.0237 13.0399 13.0539 13.0720 14.6950 14.7708 14.8756 14.8925 k = 0.1422 0.0821 0.2323 ( 1899 PWs) bands (ev): -52.0202 -52.0202 -26.4775 -26.4765 -25.6586 -25.6573 -25.6535 -25.6534 0.9140 0.9150 7.8646 7.8714 8.6433 8.6467 9.0739 9.0741 10.3212 10.3335 10.4130 10.4564 10.6584 10.6880 10.7837 10.7950 10.9460 10.9698 13.0423 13.0588 13.0695 13.0869 14.7993 14.8451 14.9571 14.9742 k = 0.1358 0.0784 0.2217 ( 1891 PWs) bands (ev): -52.0203 -52.0203 -26.4772 -26.4763 -25.6581 -25.6569 -25.6534 -25.6533 0.8649 0.8657 7.9415 7.9473 8.6643 8.6679 9.0967 9.0983 10.3129 10.3273 10.4181 10.4625 10.6412 10.6726 10.7739 10.7835 10.9167 10.9400 13.0603 13.0770 13.0849 13.1017 14.8890 14.9009 15.0329 15.0889 k = 0.1293 0.0747 0.2112 ( 1891 PWs) bands (ev): -52.0203 -52.0203 -26.4768 -26.4761 -25.6575 -25.6565 -25.6532 -25.6531 0.8174 0.8181 8.0182 8.0232 8.6866 8.6904 9.1162 9.1190 10.3030 10.3170 10.4284 10.4708 10.6202 10.6527 10.7666 10.7744 10.8915 10.9134 13.0778 13.0944 13.1001 13.1161 14.9478 14.9583 15.1249 15.2091 k = 0.1228 0.0709 0.2006 ( 1887 PWs) bands (ev): -52.0204 -52.0204 -26.4765 -26.4758 -25.6570 -25.6562 -25.6530 -25.6530 0.7716 0.7722 8.0946 8.0987 8.7103 8.7143 9.1327 9.1364 10.2915 10.3036 10.4430 10.4815 10.5955 10.6283 10.7616 10.7676 10.8709 10.8905 13.0947 13.1111 13.1149 13.1302 14.9893 15.0111 15.2282 15.3307 k = 0.1164 0.0672 0.1900 ( 1879 PWs) bands (ev): -52.0204 -52.0204 -26.4762 -26.4756 -25.6565 -25.6558 -25.6528 -25.6528 0.7277 0.7282 8.1700 8.1732 8.7354 8.7395 9.1463 9.1509 10.2785 10.2881 10.4609 10.4940 10.5673 10.5998 10.7583 10.7630 10.8548 10.8714 13.1112 13.1271 13.1293 13.1440 15.0264 15.0534 15.3361 15.4518 k = 0.1099 0.0635 0.1795 ( 1883 PWs) bands (ev): -52.0205 -52.0205 -26.4759 -26.4754 -25.6560 -25.6554 -25.6527 -25.6527 0.6857 0.6861 8.2440 8.2464 8.7618 8.7661 9.1573 9.1626 10.2640 10.2710 10.4808 10.5059 10.5362 10.5700 10.7564 10.7604 10.8425 10.8559 13.1270 13.1423 13.1432 13.1573 15.0595 15.0885 15.4442 15.5710 k = 0.1034 0.0597 0.1689 ( 1879 PWs) bands (ev): -52.0205 -52.0205 -26.4756 -26.4752 -25.6555 -25.6550 -25.6526 -25.6526 0.6457 0.6460 8.3160 8.3177 8.7897 8.7941 9.1662 9.1720 10.2484 10.2529 10.4932 10.5054 10.5119 10.5513 10.7560 10.7596 10.8332 10.8436 13.1425 13.1567 13.1571 13.1702 15.0885 15.1177 15.5503 15.6873 k = 0.0970 0.0560 0.1584 ( 1879 PWs) bands (ev): -52.0206 -52.0206 -26.4753 -26.4750 -25.6551 -25.6546 -25.6524 -25.6524 0.6078 0.6080 8.3854 8.3864 8.8190 8.8235 9.1732 9.1793 10.2319 10.2342 10.4621 10.4776 10.5305 10.5594 10.7568 10.7603 10.8263 10.8339 13.1572 13.1697 13.1709 13.1825 15.1135 15.1415 15.6528 15.7993 k = 0.0905 0.0523 0.1478 ( 1879 PWs) bands (ev): -52.0206 -52.0206 -26.4751 -26.4748 -25.6546 -25.6543 -25.6523 -25.6523 0.5720 0.5722 8.4517 8.4521 8.8498 8.8543 9.1788 9.1851 10.2148 10.2152 10.4243 10.4399 10.5551 10.5774 10.7585 10.7622 10.8210 10.8265 13.1712 13.1821 13.1841 13.1943 15.1344 15.1603 15.7503 15.9055 k = 0.0841 0.0485 0.1373 ( 1871 PWs) bands (ev): -52.0207 -52.0207 -26.4748 -26.4746 -25.6542 -25.6539 -25.6522 -25.6522 0.5384 0.5386 8.5141 8.5141 8.8821 8.8866 9.1833 9.1897 10.1961 10.1973 10.3854 10.3999 10.5808 10.5980 10.7612 10.7652 10.8171 10.8208 13.1846 13.1940 13.1965 13.2055 15.1511 15.1742 15.8417 16.0038 k = 0.0776 0.0448 0.1267 ( 1871 PWs) bands (ev): -52.0207 -52.0207 -26.4746 -26.4744 -25.6538 -25.6536 -25.6521 -25.6521 0.5071 0.5073 8.5718 8.5722 8.9158 8.9203 9.1871 9.1934 10.1770 10.1795 10.3459 10.3591 10.6067 10.6197 10.7645 10.7687 10.8141 10.8164 13.1972 13.2052 13.2081 13.2160 15.1636 15.1834 15.9256 16.0914 k = 0.0711 0.0411 0.1161 ( 1867 PWs) bands (ev): -52.0208 -52.0208 -26.4744 -26.4742 -25.6535 -25.6533 -25.6520 -25.6520 0.4782 0.4783 8.6247 8.6254 8.9508 8.9552 9.1905 9.1966 10.1583 10.1618 10.3065 10.3184 10.6325 10.6419 10.7684 10.7728 10.8118 10.8131 13.2090 13.2158 13.2189 13.2259 15.1719 15.1883 16.0012 16.1642 k = 0.0647 0.0373 0.1056 ( 1873 PWs) bands (ev): -52.0208 -52.0208 -26.4742 -26.4741 -25.6531 -25.6530 -25.6519 -25.6519 0.4515 0.4516 8.6725 8.6733 8.9868 8.9909 9.1939 9.1997 10.1401 10.1442 10.2677 10.2784 10.6576 10.6639 10.7725 10.7770 10.8100 10.8105 13.2199 13.2256 13.2288 13.2349 15.1761 15.1892 16.0674 16.2176 k = 0.0582 0.0336 0.0950 ( 1873 PWs) bands (ev): -52.0208 -52.0208 -26.4740 -26.4739 -25.6528 -25.6527 -25.6518 -25.6518 0.4273 0.4274 8.7149 8.7157 9.0232 9.0270 9.1975 9.2029 10.1225 10.1271 10.2301 10.2396 10.6818 10.6856 10.7768 10.7813 10.8087 10.8088 13.2300 13.2347 13.2378 13.2432 15.1768 15.1867 16.1238 16.2504 k = 0.0517 0.0299 0.0845 ( 1873 PWs) bands (ev): -52.0209 -52.0209 -26.4739 -26.4738 -25.6526 -25.6525 -25.6518 -25.6517 0.4056 0.4056 8.7519 8.7526 9.0593 9.0627 9.2014 9.2064 10.1058 10.1106 10.1941 10.2025 10.7047 10.7065 10.7811 10.7854 10.8074 10.8079 13.2390 13.2430 13.2459 13.2506 15.1743 15.1814 16.1701 16.2673 k = 0.0453 0.0261 0.0739 ( 1875 PWs) bands (ev): -52.0209 -52.0209 -26.4737 -26.4737 -25.6523 -25.6522 -25.6517 -25.6517 0.3863 0.3864 8.7835 8.7841 9.0942 9.0973 9.2058 9.2104 10.0902 10.0950 10.1603 10.1677 10.7259 10.7261 10.7852 10.7891 10.8066 10.8075 13.2472 13.2504 13.2531 13.2572 15.1692 15.1741 16.2068 16.2752 k = 0.0388 0.0224 0.0633 ( 1875 PWs) bands (ev): -52.0209 -52.0209 -26.4736 -26.4736 -25.6521 -25.6520 -25.6516 -25.6516 0.3696 0.3696 8.8100 8.8104 9.1271 9.1298 9.2107 9.2147 10.0759 10.0805 10.1292 10.1355 10.7442 10.7449 10.7891 10.7923 10.8062 10.8074 13.2543 13.2570 13.2594 13.2628 15.1625 15.1655 16.2349 16.2789 k = 0.0323 0.0187 0.0528 ( 1875 PWs) bands (ev): -52.0210 -52.0210 -26.4735 -26.4735 -25.6519 -25.6519 -25.6516 -25.6516 0.3554 0.3554 8.8317 8.8319 9.1570 9.1593 9.2159 9.2192 10.0633 10.0674 10.1014 10.1067 10.7603 10.7614 10.7923 10.7948 10.8065 10.8078 13.2604 13.2627 13.2647 13.2675 15.1548 15.1566 16.2556 16.2812 k = 0.0259 0.0149 0.0422 ( 1875 PWs) bands (ev): -52.0210 -52.0210 -26.4734 -26.4734 -25.6517 -25.6517 -25.6516 -25.6515 0.3437 0.3437 8.8488 8.8490 9.1830 9.1848 9.2210 9.2237 10.0525 10.0560 10.0775 10.0818 10.7740 10.7752 10.7948 10.7965 10.8073 10.8087 13.2655 13.2674 13.2690 13.2712 15.1471 15.1480 16.2701 16.2832 k = 0.0194 0.0112 0.0317 ( 1873 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6516 -25.6516 -25.6515 -25.6515 0.3346 0.3346 8.8617 8.8618 9.2042 9.2056 9.2257 9.2277 10.0438 10.0466 10.0582 10.0615 10.7849 10.7857 10.7966 10.7976 10.8088 10.8098 13.2697 13.2711 13.2723 13.2740 15.1402 15.1406 16.2797 16.2853 k = 0.0129 0.0075 0.0211 ( 1871 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3281 0.3281 8.8707 8.8708 9.2200 9.2210 9.2295 9.2309 10.0375 10.0395 10.0441 10.0464 10.7926 10.7929 10.7976 10.7981 10.8106 10.8111 13.2730 13.2740 13.2747 13.2758 15.1347 15.1348 16.2856 16.2872 k = 0.0065 0.0037 0.0106 ( 1879 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3242 0.3242 8.8760 8.8760 9.2298 9.2303 9.2322 9.2329 10.0338 10.0348 10.0356 10.0367 10.7970 10.7970 10.7981 10.7983 10.8121 10.8122 13.2751 13.2756 13.2760 13.2765 15.1312 15.1312 16.2885 16.2887 k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3229 0.3229 8.8777 8.8777 9.2333 9.2333 9.2333 9.2333 10.0329 10.0329 10.0329 10.0329 10.7983 10.7983 10.7983 10.7983 10.8126 10.8126 13.2763 13.2763 13.2763 13.2763 15.1300 15.1300 16.2894 16.2894 k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3229 0.3229 8.8777 8.8777 9.2333 9.2333 9.2333 9.2333 10.0329 10.0329 10.0329 10.0329 10.7983 10.7983 10.7983 10.7983 10.8126 10.8126 13.2763 13.2763 13.2763 13.2763 15.1300 15.1300 16.2894 16.2894 k = 0.0106 0.0061 0.0043 ( 1880 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3242 0.3242 8.8760 8.8760 9.2308 9.2308 9.2312 9.2321 10.0345 10.0352 10.0352 10.0363 10.7969 10.7969 10.7981 10.7984 10.8122 10.8122 13.2751 13.2758 13.2758 13.2766 15.1312 15.1312 16.2886 16.2886 k = 0.0213 0.0123 0.0087 ( 1871 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6515 -25.6515 -25.6515 -25.6515 0.3282 0.3282 8.8707 8.8707 9.2235 9.2235 9.2259 9.2278 10.0407 10.0416 10.0416 10.0442 10.7923 10.7923 10.7980 10.7985 10.8109 10.8109 13.2729 13.2743 13.2743 13.2758 15.1348 15.1348 16.2864 16.2864 k = 0.0319 0.0184 0.0130 ( 1871 PWs) bands (ev): -52.0210 -52.0210 -26.4733 -26.4733 -25.6516 -25.6516 -25.6515 -25.6515 0.3348 0.3348 8.8619 8.8619 9.2114 9.2114 9.2175 9.2203 10.0514 10.0521 10.0521 10.0565 10.7841 10.7841 10.7977 10.7984 10.8094 10.8094 13.2696 13.2717 13.2717 13.2740 15.1404 15.1404 16.2828 16.2828 k = 0.0426 0.0246 0.0174 ( 1877 PWs) bands (ev): -52.0210 -52.0210 -26.4734 -26.4734 -25.6518 -25.6518 -25.6516 -25.6515 0.3440 0.3440 8.8495 8.8495 9.1947 9.1947 9.2064 9.2100 10.0662 10.0665 10.0665 10.0730 10.7724 10.7724 10.7974 10.7983 10.8078 10.8078 13.2653 13.2680 13.2680 13.2712 15.1474 15.1474 16.2779 16.2779 k = 0.0532 0.0307 0.0217 ( 1877 PWs) bands (ev): -52.0210 -52.0210 -26.4735 -26.4735 -25.6519 -25.6519 -25.6516 -25.6516 0.3559 0.3559 8.8335 8.8335 9.1736 9.1736 9.1929 9.1973 10.0846 10.0846 10.0848 10.0932 10.7576 10.7576 10.7971 10.7982 10.8062 10.8062 13.2602 13.2635 13.2635 13.2675 15.1551 15.1551 16.2718 16.2718 k = 0.0638 0.0369 0.0261 ( 1877 PWs) bands (ev): -52.0209 -52.0209 -26.4736 -26.4736 -25.6521 -25.6521 -25.6516 -25.6516 0.3703 0.3703 8.8138 8.8138 9.1487 9.1487 9.1774 9.1824 10.1061 10.1061 10.1068 10.1167 10.7402 10.7402 10.7970 10.7981 10.8046 10.8046 13.2542 13.2580 13.2580 13.2629 15.1623 15.1623 16.2646 16.2646 k = 0.0745 0.0430 0.0304 ( 1877 PWs) bands (ev): -52.0209 -52.0209 -26.4737 -26.4737 -25.6523 -25.6523 -25.6517 -25.6516 0.3873 0.3873 8.7902 8.7902 9.1203 9.1203 9.1603 9.1657 10.1306 10.1306 10.1317 10.1432 10.7206 10.7206 10.7971 10.7981 10.8028 10.8028 13.2474 13.2517 13.2517 13.2575 15.1680 15.1680 16.2565 16.2565 k = 0.0851 0.0491 0.0347 ( 1874 PWs) bands (ev): -52.0209 -52.0209 -26.4738 -26.4738 -25.6526 -25.6526 -25.6517 -25.6517 0.4069 0.4069 8.7623 8.7623 9.0890 9.0890 9.1418 9.1476 10.1580 10.1580 10.1591 10.1721 10.6995 10.6995 10.7975 10.7984 10.8010 10.8010 13.2397 13.2445 13.2445 13.2512 15.1708 15.1708 16.2476 16.2476 k = 0.0957 0.0553 0.0391 ( 1874 PWs) bands (ev): -52.0208 -52.0208 -26.4740 -26.4740 -25.6528 -25.6528 -25.6518 -25.6517 0.4289 0.4289 8.7297 8.7297 9.0558 9.0558 9.1222 9.1284 10.1877 10.1877 10.1885 10.2030 10.6773 10.6773 10.7984 10.7990 10.7992 10.7992 13.2312 13.2364 13.2364 13.2440 15.1695 15.1695 16.2379 16.2379 k = 0.1064 0.0614 0.0434 ( 1874 PWs) bands (ev): -52.0208 -52.0208 -26.4742 -26.4742 -25.6532 -25.6532 -25.6519 -25.6518 0.4535 0.4535 8.6919 8.6919 9.0213 9.0213 9.1019 9.1084 10.2193 10.2195 10.2195 10.2355 10.6543 10.6543 10.7975 10.7975 10.7999 10.8001 13.2220 13.2276 13.2276 13.2361 15.1628 15.1628 16.2274 16.2274 k = 0.1170 0.0676 0.0478 ( 1874 PWs) bands (ev): -52.0208 -52.0208 -26.4743 -26.4743 -25.6535 -25.6535 -25.6519 -25.6519 0.4805 0.4805 8.6484 8.6484 8.9864 8.9864 9.0811 9.0878 10.2512 10.2530 10.2530 10.2691 10.6312 10.6312 10.7961 10.7961 10.8020 10.8024 13.2121 13.2181 13.2181 13.2275 15.1496 15.1496 16.2158 16.2159 k = 0.1277 0.0737 0.0521 ( 1880 PWs) bands (ev): -52.0207 -52.0207 -26.4745 -26.4745 -25.6539 -25.6539 -25.6520 -25.6519 0.5099 0.5099 8.5988 8.5988 8.9521 8.9521 9.0600 9.0669 10.2835 10.2877 10.2877 10.3032 10.6081 10.6081 10.7953 10.7953 10.8049 10.8061 13.2016 13.2080 13.2080 13.2182 15.1289 15.1289 16.2030 16.2030 k = 0.1383 0.0798 0.0565 ( 1874 PWs) bands (ev): -52.0207 -52.0207 -26.4747 -26.4747 -25.6542 -25.6542 -25.6521 -25.6520 0.5416 0.5416 8.5427 8.5427 8.9189 8.9189 9.0387 9.0457 10.3158 10.3233 10.3233 10.3374 10.5857 10.5857 10.7953 10.7953 10.8094 10.8116 13.1905 13.1972 13.1972 13.2084 15.1001 15.1001 16.1883 16.1883 k = 0.1489 0.0860 0.0608 ( 1874 PWs) bands (ev): -52.0206 -52.0206 -26.4749 -26.4749 -25.6546 -25.6546 -25.6522 -25.6521 0.5757 0.5757 8.4804 8.4804 8.8872 8.8872 9.0174 9.0246 10.3473 10.3589 10.3589 10.3708 10.5642 10.5642 10.7964 10.7964 10.8158 10.8191 13.1789 13.1859 13.1859 13.1979 15.0630 15.0630 16.1710 16.1710 k = 0.1596 0.0921 0.0651 ( 1877 PWs) bands (ev): -52.0206 -52.0206 -26.4752 -26.4752 -25.6551 -25.6551 -25.6523 -25.6522 0.6119 0.6119 8.4120 8.4120 8.8571 8.8571 8.9962 9.0034 10.3773 10.3937 10.3937 10.4028 10.5442 10.5442 10.7993 10.7993 10.8249 10.8293 13.1668 13.1740 13.1740 13.1869 15.0174 15.0174 16.1507 16.1507 k = 0.1702 0.0983 0.0695 ( 1877 PWs) bands (ev): -52.0205 -52.0205 -26.4754 -26.4754 -25.6555 -25.6555 -25.6524 -25.6523 0.6504 0.6504 8.3380 8.3380 8.8287 8.8287 8.9753 8.9825 10.4052 10.4264 10.4264 10.4326 10.5263 10.5263 10.8047 10.8047 10.8372 10.8427 13.1543 13.1617 13.1617 13.1755 14.9636 14.9636 16.1266 16.1266 k = 0.1809 0.1044 0.0738 ( 1877 PWs) bands (ev): -52.0205 -52.0205 -26.4757 -26.4757 -25.6560 -25.6560 -25.6525 -25.6524 0.6909 0.6909 8.2589 8.2589 8.8019 8.8019 8.9546 8.9619 10.4303 10.4538 10.4538 10.4594 10.5129 10.5129 10.8135 10.8135 10.8536 10.8601 13.1413 13.1490 13.1490 13.1636 14.9022 14.9022 16.0985 16.0985 k = 0.1915 0.1106 0.0782 ( 1883 PWs) bands (ev): -52.0204 -52.0204 -26.4759 -26.4759 -25.6565 -25.6565 -25.6526 -25.6525 0.7334 0.7334 8.1753 8.1753 8.7765 8.7765 8.9344 8.9416 10.4520 10.4665 10.4665 10.4823 10.5121 10.5121 10.8268 10.8268 10.8746 10.8818 13.1281 13.1359 13.1359 13.1513 14.8337 14.8337 16.0664 16.0664 k = 0.2021 0.1167 0.0825 ( 1877 PWs) bands (ev): -52.0204 -52.0204 -26.4762 -26.4762 -25.6569 -25.6569 -25.6527 -25.6526 0.7779 0.7779 8.0879 8.0879 8.7525 8.7525 8.9146 8.9218 10.4612 10.4612 10.4700 10.5011 10.5266 10.5266 10.8456 10.8456 10.9006 10.9081 13.1145 13.1224 13.1224 13.1387 14.7590 14.7590 16.0302 16.0302 k = 0.2128 0.1228 0.0869 ( 1895 PWs) bands (ev): -52.0203 -52.0203 -26.4765 -26.4765 -25.6574 -25.6574 -25.6528 -25.6527 0.8241 0.8241 7.9971 7.9971 8.7296 8.7296 8.8953 8.9024 10.4504 10.4504 10.4842 10.5156 10.5427 10.5427 10.8703 10.8703 10.9316 10.9388 13.1007 13.1086 13.1086 13.1257 14.6790 14.6790 15.9904 15.9904 k = 0.2234 0.1290 0.0912 ( 1889 PWs) bands (ev): -52.0203 -52.0203 -26.4767 -26.4767 -25.6580 -25.6580 -25.6529 -25.6528 0.8721 0.8721 7.9036 7.9036 8.7079 8.7079 8.8765 8.8836 10.4396 10.4396 10.4948 10.5260 10.5554 10.5554 10.9015 10.9015 10.9674 10.9740 13.0866 13.0944 13.0944 13.1124 14.5945 14.5945 15.9474 15.9474 k = 0.2340 0.1351 0.0955 ( 1889 PWs) bands (ev): -52.0202 -52.0202 -26.4770 -26.4770 -25.6585 -25.6585 -25.6530 -25.6529 0.9217 0.9217 7.8079 7.8079 8.6871 8.6871 8.8584 8.8654 10.4298 10.4298 10.5022 10.5329 10.5639 10.5639 10.9384 10.9384 11.0074 11.0131 13.0722 13.0800 13.0800 13.0988 14.5063 14.5063 15.9016 15.9016 k = 0.2447 0.1413 0.0999 ( 1886 PWs) bands (ev): -52.0201 -52.0201 -26.4773 -26.4773 -25.6590 -25.6590 -25.6531 -25.6530 0.9727 0.9727 7.7104 7.7104 8.6674 8.6674 8.8409 8.8477 10.4214 10.4214 10.5069 10.5368 10.5686 10.5686 10.9801 10.9801 11.0511 11.0556 13.0577 13.0653 13.0653 13.0850 14.4152 14.4152 15.8534 15.8534 k = 0.2553 0.1474 0.1042 ( 1880 PWs) bands (ev): -52.0201 -52.0201 -26.4776 -26.4776 -25.6595 -25.6595 -25.6532 -25.6531 1.0250 1.0250 7.6116 7.6116 8.6486 8.6486 8.8240 8.8307 10.4145 10.4145 10.5093 10.5382 10.5703 10.5703 11.0259 11.0259 11.0977 11.1010 13.0429 13.0502 13.0502 13.0709 14.3220 14.3220 15.8032 15.8033 k = 0.2660 0.1536 0.1086 ( 1880 PWs) bands (ev): -52.0200 -52.0200 -26.4778 -26.4778 -25.6600 -25.6600 -25.6534 -25.6533 1.0785 1.0785 7.5120 7.5120 8.6307 8.6307 8.8078 8.8144 10.4092 10.4092 10.5098 10.5377 10.5695 10.5695 11.0748 11.0748 11.1468 11.1488 13.0279 13.0349 13.0349 13.0566 14.2274 14.2274 15.7514 15.7514 k = 0.2766 0.1597 0.1129 ( 1877 PWs) bands (ev): -52.0199 -52.0199 -26.4781 -26.4781 -25.6605 -25.6605 -25.6535 -25.6534 1.1330 1.1330 7.4121 7.4121 8.6136 8.6136 8.7922 8.7987 10.4055 10.4055 10.5087 10.5355 10.5670 10.5670 11.1261 11.1261 11.1978 11.1985 13.0127 13.0191 13.0191 13.0419 14.1323 14.1323 15.6983 15.6983 k = 0.2872 0.1658 0.1173 ( 1877 PWs) bands (ev): -52.0199 -52.0199 -26.4784 -26.4784 -25.6610 -25.6610 -25.6536 -25.6535 1.1883 1.1883 7.3122 7.3122 8.5974 8.5974 8.7774 8.7837 10.4032 10.4032 10.5065 10.5322 10.5632 10.5632 11.1794 11.1794 11.2499 11.2503 12.9972 13.0030 13.0030 13.0269 14.0370 14.0370 15.6442 15.6442 k = 0.2979 0.1720 0.1216 ( 1877 PWs) bands (ev): -52.0198 -52.0198 -26.4787 -26.4787 -25.6615 -25.6615 -25.6537 -25.6536 1.2442 1.2442 7.2127 7.2127 8.5820 8.5820 8.7633 8.7693 10.4024 10.4024 10.5034 10.5279 10.5585 10.5585 11.2342 11.2342 11.3024 11.3041 12.9815 12.9865 12.9865 13.0117 13.9423 13.9423 15.5895 15.5895 k = 0.3085 0.1781 0.1259 ( 1871 PWs) bands (ev): -52.0197 -52.0197 -26.4789 -26.4789 -25.6620 -25.6620 -25.6538 -25.6537 1.3005 1.3005 7.1142 7.1142 8.5674 8.5674 8.7499 8.7557 10.4031 10.4031 10.4996 10.5230 10.5531 10.5531 11.2902 11.2902 11.3560 11.3589 12.9656 12.9696 12.9696 12.9961 13.8487 13.8487 15.5345 15.5345 k = 0.3191 0.1843 0.1303 ( 1886 PWs) bands (ev): -52.0197 -52.0197 -26.4792 -26.4792 -25.6625 -25.6625 -25.6539 -25.6538 1.3569 1.3569 7.0169 7.0169 8.5537 8.5537 8.7372 8.7428 10.4051 10.4051 10.4952 10.5174 10.5471 10.5471 11.3469 11.3469 11.4101 11.4141 12.9493 12.9521 12.9521 12.9800 13.7567 13.7567 15.4795 15.4795 k = 0.3298 0.1904 0.1346 ( 1886 PWs) bands (ev): -52.0197 -52.0197 -26.4794 -26.4794 -25.6630 -25.6630 -25.6540 -25.6539 1.4132 1.4132 6.9215 6.9215 8.5407 8.5407 8.7253 8.7306 10.4083 10.4083 10.4905 10.5116 10.5410 10.5410 11.4043 11.4043 11.4646 11.4698 12.9327 12.9340 12.9340 12.9636 13.6669 13.6669 15.4249 15.4250 k = 0.3404 0.1965 0.1390 ( 1880 PWs) bands (ev): -52.0196 -52.0196 -26.4797 -26.4797 -25.6634 -25.6634 -25.6541 -25.6540 1.4691 1.4691 6.8282 6.8282 8.5286 8.5286 8.7141 8.7192 10.4127 10.4127 10.4857 10.5055 10.5349 10.5349 11.4620 11.4620 11.5194 11.5256 12.9154 12.9154 12.9158 12.9468 13.5796 13.5796 15.3711 15.3711 k = 0.3511 0.2027 0.1433 ( 1880 PWs) bands (ev): -52.0195 -52.0195 -26.4799 -26.4799 -25.6638 -25.6638 -25.6542 -25.6541 1.5242 1.5242 6.7375 6.7375 8.5173 8.5173 8.7037 8.7085 10.4181 10.4181 10.4807 10.4993 10.5287 10.5287 11.5198 11.5198 11.5740 11.5812 12.8961 12.8961 12.8984 12.9294 13.4952 13.4952 15.3183 15.3183 k = 0.3617 0.2088 0.1477 ( 1868 PWs) bands (ev): -52.0195 -52.0195 -26.4801 -26.4801 -25.6642 -25.6642 -25.6543 -25.6542 1.5782 1.5782 6.6500 6.6500 8.5068 8.5068 8.6940 8.6985 10.4243 10.4243 10.4759 10.4932 10.5229 10.5229 11.5774 11.5774 11.6283 11.6365 12.8761 12.8761 12.8808 12.9116 13.4144 13.4144 15.2670 15.2670 k = 0.3723 0.2150 0.1520 ( 1868 PWs) bands (ev): -52.0194 -52.0194 -26.4803 -26.4803 -25.6646 -25.6646 -25.6543 -25.6543 1.6308 1.6308 6.5660 6.5660 8.4971 8.4971 8.6850 8.6893 10.4311 10.4311 10.4710 10.4871 10.5173 10.5173 11.6346 11.6346 11.6820 11.6910 12.8553 12.8553 12.8627 12.8932 13.3373 13.3373 15.2174 15.2174 k = 0.3830 0.2211 0.1564 ( 1874 PWs) bands (ev): -52.0194 -52.0194 -26.4805 -26.4805 -25.6650 -25.6650 -25.6544 -25.6543 1.6815 1.6815 6.4860 6.4860 8.4881 8.4881 8.6768 8.6808 10.4382 10.4382 10.4663 10.4812 10.5121 10.5121 11.6910 11.6910 11.7346 11.7445 12.8338 12.8338 12.8442 12.8742 13.2645 13.2645 15.1700 15.1700 k = 0.3936 0.2273 0.1607 ( 1877 PWs) bands (ev): -52.0194 -52.0194 -26.4807 -26.4807 -25.6653 -25.6653 -25.6545 -25.6544 1.7300 1.7300 6.4106 6.4106 8.4800 8.4800 8.6693 8.6730 10.4452 10.4452 10.4619 10.4754 10.5077 10.5077 11.7465 11.7465 11.7861 11.7967 12.8115 12.8115 12.8254 12.8548 13.1963 13.1963 15.1252 15.1253 k = 0.4043 0.2334 0.1650 ( 1877 PWs) bands (ev): -52.0193 -52.0193 -26.4809 -26.4809 -25.6656 -25.6656 -25.6545 -25.6545 1.7758 1.7758 6.3403 6.3403 8.4726 8.4726 8.6626 8.6659 10.4520 10.4520 10.4578 10.4700 10.5043 10.5043 11.8005 11.8005 11.8359 11.8471 12.7885 12.7885 12.8065 12.8349 13.1331 13.1331 15.0834 15.0834 k = 0.4149 0.2395 0.1694 ( 1868 PWs) bands (ev): -52.0193 -52.0193 -26.4810 -26.4810 -25.6659 -25.6659 -25.6546 -25.6545 1.8184 1.8184 6.2755 6.2755 8.4660 8.4660 8.6566 8.6596 10.4540 10.4578 10.4578 10.4650 10.5022 10.5022 11.8527 11.8527 11.8838 11.8953 12.7651 12.7651 12.7876 12.8148 13.0756 13.0756 15.0447 15.0447 k = 0.4255 0.2457 0.1737 ( 1874 PWs) bands (ev): -52.0193 -52.0193 -26.4812 -26.4812 -25.6661 -25.6661 -25.6546 -25.6546 1.8574 1.8574 6.2168 6.2168 8.4602 8.4602 8.6513 8.6539 10.4507 10.4603 10.4620 10.4620 10.5018 10.5018 11.9025 11.9025 11.9290 11.9407 12.7412 12.7412 12.7688 12.7945 13.0236 13.0236 15.0097 15.0097 k = 0.4362 0.2518 0.1781 ( 1877 PWs) bands (ev): -52.0192 -52.0192 -26.4813 -26.4813 -25.6663 -25.6663 -25.6547 -25.6547 1.8924 1.8924 6.1647 6.1647 8.4552 8.4552 8.6468 8.6491 10.4478 10.4561 10.4644 10.4644 10.5033 10.5033 11.9494 11.9494 11.9713 11.9827 12.7175 12.7175 12.7507 12.7744 12.9778 12.9778 14.9787 14.9787 k = 0.4468 0.2580 0.1824 ( 1877 PWs) bands (ev): -52.0192 -52.0192 -26.4814 -26.4814 -25.6665 -25.6665 -25.6547 -25.6547 1.9229 1.9229 6.1196 6.1196 8.4509 8.4509 8.6430 8.6449 10.4454 10.4523 10.4652 10.4652 10.5062 10.5062 11.9925 11.9925 12.0097 12.0205 12.6944 12.6944 12.7338 12.7551 12.9384 12.9384 14.9518 14.9518 k = 0.4574 0.2641 0.1868 ( 1877 PWs) bands (ev): -52.0192 -52.0192 -26.4815 -26.4815 -25.6667 -25.6667 -25.6548 -25.6547 1.9485 1.9485 6.0821 6.0821 8.4474 8.4474 8.6400 8.6415 10.4435 10.4491 10.4650 10.4650 10.5097 10.5097 12.0308 12.0308 12.0435 12.0533 12.6729 12.6729 12.7188 12.7369 12.9058 12.9058 14.9295 14.9295 k = 0.4681 0.2702 0.1911 ( 1871 PWs) bands (ev): -52.0192 -52.0192 -26.4815 -26.4815 -25.6668 -25.6668 -25.6548 -25.6548 1.9688 1.9688 6.0525 6.0525 8.4447 8.4447 8.6376 8.6388 10.4422 10.4464 10.4644 10.4644 10.5132 10.5132 12.0630 12.0630 12.0719 12.0799 12.6539 12.6539 12.7064 12.7208 12.8801 12.8801 14.9119 14.9119 k = 0.4787 0.2764 0.1954 ( 1877 PWs) bands (ev): -52.0192 -52.0192 -26.4816 -26.4816 -25.6669 -25.6669 -25.6548 -25.6548 1.9835 1.9835 6.0310 6.0310 8.4428 8.4428 8.6360 8.6368 10.4414 10.4442 10.4638 10.4638 10.5159 10.5159 12.0875 12.0875 12.0936 12.0994 12.6387 12.6387 12.6974 12.7075 12.8616 12.8616 14.8992 14.8992 k = 0.4894 0.2825 0.1998 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4816 -26.4816 -25.6669 -25.6669 -25.6548 -25.6548 1.9924 1.9924 6.0181 6.0181 8.4416 8.4416 8.6351 8.6355 10.4411 10.4425 10.4632 10.4632 10.5176 10.5176 12.1030 12.1030 12.1078 12.1108 12.6288 12.6288 12.6928 12.6980 12.8504 12.8504 14.8915 14.8915 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4816 -26.4816 -25.6669 -25.6669 -25.6548 -25.6548 1.9954 1.9954 6.0138 6.0138 8.4412 8.4412 8.6349 8.6349 10.4415 10.4415 10.4630 10.4630 10.5182 10.5182 12.1084 12.1084 12.1137 12.1137 12.6254 12.6254 12.6929 12.6929 12.8467 12.8467 14.8889 14.8889 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4816 -26.4816 -25.6669 -25.6669 -25.6548 -25.6548 1.9954 1.9954 6.0138 6.0138 8.4412 8.4412 8.6349 8.6349 10.4415 10.4415 10.4630 10.4630 10.5182 10.5182 12.1084 12.1084 12.1137 12.1137 12.6254 12.6254 12.6929 12.6929 12.8467 12.8467 14.8889 14.8889 k = 0.5037 0.2781 0.2101 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4818 -26.4815 -25.6671 -25.6668 -25.6548 -25.6548 1.9958 1.9963 6.0146 6.0157 8.4401 8.4413 8.6344 8.6345 10.4418 10.4419 10.4618 10.4648 10.5167 10.5195 12.1062 12.1081 12.1125 12.1127 12.6222 12.6266 12.6921 12.6921 12.8444 12.8475 14.8844 14.8847 k = 0.5074 0.2674 0.2161 ( 1883 PWs) bands (ev): -52.0192 -52.0192 -26.4819 -26.4814 -25.6672 -25.6667 -25.6548 -25.6548 1.9974 1.9984 6.0181 6.0204 8.4379 8.4403 8.6331 8.6331 10.4428 10.4430 10.4611 10.4673 10.5147 10.5204 12.1007 12.1053 12.1092 12.1103 12.6168 12.6257 12.6895 12.6897 12.8408 12.8467 14.8713 14.8717 k = 0.5110 0.2568 0.2221 ( 1879 PWs) bands (ev): -52.0192 -52.0192 -26.4820 -26.4813 -25.6673 -25.6666 -25.6549 -25.6549 2.0002 2.0018 6.0244 6.0279 8.4344 8.4381 8.6309 8.6311 10.4443 10.4447 10.4610 10.4701 10.5125 10.5210 12.0915 12.0985 12.1052 12.1068 12.6093 12.6228 12.6852 12.6859 12.8359 12.8445 14.8496 14.8497 k = 0.5147 0.2462 0.2281 ( 1879 PWs) bands (ev): -52.0191 -52.0191 -26.4822 -26.4812 -25.6674 -25.6664 -25.6550 -25.6550 2.0043 2.0063 6.0335 6.0381 8.4293 8.4343 8.6283 8.6288 10.4460 10.4471 10.4615 10.4734 10.5099 10.5214 12.0785 12.0879 12.1004 12.1022 12.5995 12.6178 12.6790 12.6807 12.8300 12.8409 14.8184 14.8196 k = 0.5184 0.2356 0.2341 ( 1879 PWs) bands (ev): -52.0191 -52.0191 -26.4823 -26.4811 -25.6676 -25.6663 -25.6551 -25.6551 2.0095 2.0121 6.0453 6.0511 8.4222 8.4286 8.6257 8.6266 10.4477 10.4501 10.4629 10.4768 10.5073 10.5216 12.0619 12.0737 12.0944 12.0964 12.5873 12.6106 12.6712 12.6743 12.8234 12.8361 14.7784 14.7814 k = 0.5221 0.2250 0.2401 ( 1876 PWs) bands (ev): -52.0191 -52.0191 -26.4825 -26.4811 -25.6677 -25.6662 -25.6552 -25.6552 2.0159 2.0190 6.0598 6.0668 8.4127 8.4205 8.6235 8.6249 10.4491 10.4538 10.4653 10.4801 10.5051 10.5218 12.0418 12.0562 12.0873 12.0894 12.5728 12.6011 12.6619 12.6668 12.8164 12.8303 14.7304 14.7358 k = 0.5257 0.2144 0.2461 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4827 -26.4810 -25.6678 -25.6660 -25.6553 -25.6553 2.0234 2.0271 6.0771 6.0852 8.4004 8.4096 8.6223 8.6242 10.4498 10.4578 10.4688 10.4821 10.5044 10.5221 12.0180 12.0354 12.0789 12.0810 12.5558 12.5891 12.6513 12.6585 12.8093 12.8239 14.6759 14.6840 k = 0.5294 0.2038 0.2522 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4828 -26.4810 -25.6679 -25.6659 -25.6555 -25.6554 2.0321 2.0362 6.0970 6.1063 8.3850 8.3955 8.6223 8.6248 10.4495 10.4616 10.4734 10.4822 10.5064 10.5227 11.9907 12.0115 12.0692 12.0714 12.5364 12.5744 12.6398 12.6495 12.8024 12.8169 14.6165 14.6274 k = 0.5331 0.1932 0.2582 ( 1870 PWs) bands (ev): -52.0191 -52.0191 -26.4830 -26.4809 -25.6681 -25.6658 -25.6557 -25.6556 2.0418 2.0465 6.1197 6.1300 8.3662 8.3779 8.6240 8.6270 10.4483 10.4636 10.4789 10.4820 10.5112 10.5236 11.9600 11.9845 12.0582 12.0605 12.5145 12.5569 12.6277 12.6399 12.7959 12.8098 14.5539 14.5676 k = 0.5368 0.1825 0.2642 ( 1870 PWs) bands (ev): -52.0191 -52.0191 -26.4832 -26.4809 -25.6682 -25.6657 -25.6559 -25.6557 2.0526 2.0577 6.1450 6.1565 8.3442 8.3568 8.6274 8.6308 10.4458 10.4613 10.4846 10.4851 10.5177 10.5253 11.9260 11.9545 12.0460 12.0483 12.4904 12.5366 12.6154 12.6299 12.7900 12.8027 14.4897 14.5058 k = 0.5404 0.1719 0.2702 ( 1865 PWs) bands (ev): -52.0190 -52.0190 -26.4834 -26.4809 -25.6683 -25.6655 -25.6561 -25.6559 2.0643 2.0699 6.1729 6.1855 8.3189 8.3322 8.6326 8.6363 10.4420 10.4550 10.4903 10.4918 10.5254 10.5279 11.8890 11.9217 12.0326 12.0349 12.4643 12.5139 12.6030 12.6196 12.7847 12.7958 14.4252 14.4435 k = 0.5441 0.1613 0.2762 ( 1865 PWs) bands (ev): -52.0190 -52.0190 -26.4835 -26.4809 -25.6684 -25.6654 -25.6563 -25.6561 2.0769 2.0829 6.2034 6.2171 8.2904 8.3043 8.6395 8.6434 10.4366 10.4462 10.4976 10.4987 10.5315 10.5340 11.8489 11.8862 12.0181 12.0204 12.4363 12.4889 12.5907 12.6091 12.7801 12.7892 14.3612 14.3816 k = 0.5478 0.1507 0.2822 ( 1871 PWs) bands (ev): -52.0190 -52.0190 -26.4837 -26.4809 -25.6685 -25.6653 -25.6566 -25.6563 2.0903 2.0968 6.2364 6.2512 8.2590 8.2732 8.6479 8.6520 10.4294 10.4356 10.5058 10.5059 10.5364 10.5433 11.8063 11.8483 12.0025 12.0046 12.4070 12.4622 12.5784 12.5984 12.7761 12.7830 14.2987 14.3209 k = 0.5515 0.1401 0.2882 ( 1873 PWs) bands (ev): -52.0190 -52.0190 -26.4839 -26.4809 -25.6686 -25.6651 -25.6568 -25.6565 2.1045 2.1115 6.2720 6.2878 8.2248 8.2393 8.6578 8.6619 10.4204 10.4233 10.5129 10.5150 10.5425 10.5532 11.7615 11.8083 11.9859 11.9879 12.3768 12.4343 12.5662 12.5877 12.7727 12.7772 14.2382 14.2620 k = 0.5551 0.1295 0.2942 ( 1869 PWs) bands (ev): -52.0190 -52.0189 -26.4841 -26.4809 -25.6688 -25.6650 -25.6571 -25.6567 2.1194 2.1268 6.3100 6.3269 8.1882 8.2026 8.6689 8.6731 10.4093 10.4094 10.5198 10.5246 10.5500 10.5637 11.7149 11.7665 11.9685 11.9703 12.3461 12.4056 12.5542 12.5770 12.7699 12.7719 14.1801 14.2054 k = 0.5588 0.1189 0.3002 ( 1866 PWs) bands (ev): -52.0189 -52.0189 -26.4843 -26.4809 -25.6689 -25.6649 -25.6574 -25.6569 2.1348 2.1427 6.3504 6.3683 8.1493 8.1636 8.6812 8.6855 10.3936 10.3964 10.5267 10.5348 10.5585 10.5745 11.6670 11.7234 11.9503 11.9519 12.3154 12.3766 12.5422 12.5664 12.7670 12.7674 14.1249 14.1514 k = 0.5625 0.1083 0.3062 ( 1862 PWs) bands (ev): -52.0189 -52.0189 -26.4844 -26.4809 -25.6690 -25.6647 -25.6577 -25.6571 2.1508 2.1591 6.3931 6.4119 8.1083 8.1223 8.6946 8.6989 10.3762 10.3813 10.5334 10.5453 10.5679 10.5857 11.6184 11.6792 11.9315 11.9328 12.2851 12.3477 12.5304 12.5557 12.7624 12.7654 14.0726 14.1003 k = 0.5662 0.0976 0.3122 ( 1864 PWs) bands (ev): -52.0189 -52.0189 -26.4846 -26.4810 -25.6691 -25.6646 -25.6580 -25.6573 2.1672 2.1759 6.4381 6.4578 8.0655 8.0790 8.7090 8.7132 10.3568 10.3639 10.5400 10.5561 10.5780 10.5971 11.5694 11.6345 11.9122 11.9133 12.2555 12.3191 12.5186 12.5451 12.7582 12.7636 14.0233 14.0522 k = 0.5699 0.0870 0.3182 ( 1861 PWs) bands (ev): -52.0189 -52.0188 -26.4848 -26.4810 -25.6692 -25.6645 -25.6583 -25.6575 2.1839 2.1930 6.4852 6.5057 8.0211 8.0341 8.7242 8.7285 10.3357 10.3445 10.5466 10.5671 10.5886 10.6087 11.5208 11.5897 11.8927 11.8935 12.2271 12.2912 12.5069 12.5345 12.7543 12.7621 13.9772 14.0072 k = 0.5735 0.0764 0.3242 ( 1859 PWs) bands (ev): -52.0188 -52.0188 -26.4849 -26.4811 -25.6693 -25.6644 -25.6586 -25.6577 2.2008 2.2102 6.5342 6.5555 7.9754 7.9876 8.7402 8.7445 10.3127 10.3228 10.5532 10.5782 10.5994 10.6204 11.4729 11.5452 11.8731 11.8735 12.2000 12.2643 12.4953 12.5240 12.7506 12.7607 13.9343 13.9653 k = 0.5772 0.0658 0.3302 ( 1861 PWs) bands (ev): -52.0188 -52.0188 -26.4851 -26.4811 -25.6694 -25.6642 -25.6589 -25.6579 2.2177 2.2275 6.5851 6.6071 7.9287 7.9400 8.7570 8.7612 10.2879 10.2992 10.5597 10.5892 10.6103 10.6319 11.4263 11.5014 11.8536 11.8536 12.1746 12.2385 12.4836 12.5134 12.7471 12.7593 13.8946 13.9265 k = 0.5809 0.0552 0.3362 ( 1861 PWs) bands (ev): -52.0188 -52.0188 -26.4852 -26.4812 -25.6695 -25.6641 -25.6592 -25.6581 2.2346 2.2446 6.6377 6.6602 7.8813 7.8915 8.7744 8.7785 10.2615 10.2736 10.5661 10.6001 10.6212 10.6432 11.3812 11.4587 11.8340 11.8344 12.1509 12.2140 12.4719 12.5027 12.7438 12.7581 13.8582 13.8909 k = 0.5846 0.0446 0.3422 ( 1861 PWs) bands (ev): -52.0188 -52.0187 -26.4854 -26.4812 -25.6696 -25.6640 -25.6595 -25.6583 2.2513 2.2616 6.6916 6.7145 7.8337 7.8426 8.7924 8.7965 10.2336 10.2464 10.5724 10.6108 10.6318 10.6542 11.3380 11.4172 11.8149 11.8157 12.1293 12.1910 12.4601 12.4919 12.7406 12.7568 13.8249 13.8583 k = 0.5882 0.0340 0.3482 ( 1859 PWs) bands (ev): -52.0187 -52.0187 -26.4855 -26.4813 -25.6697 -25.6639 -25.6598 -25.6585 2.2676 2.2781 6.7465 6.7695 7.7863 7.7937 8.8109 8.8150 10.2047 10.2178 10.5786 10.6211 10.6421 10.6647 11.2968 11.3770 11.7964 11.7976 12.1097 12.1697 12.4482 12.4810 12.7375 12.7556 13.7948 13.8287 k = 0.5919 0.0233 0.3542 ( 1861 PWs) bands (ev): -52.0187 -52.0187 -26.4856 -26.4814 -25.6698 -25.6638 -25.6601 -25.6586 2.2834 2.2942 6.8020 6.8248 7.7399 7.7454 8.8299 8.8339 10.1749 10.1883 10.5845 10.6309 10.6518 10.6746 11.2576 11.3382 11.7788 11.7803 12.0923 12.1500 12.4361 12.4698 12.7347 12.7544 13.7679 13.8021 k = 0.5956 0.0127 0.3602 ( 1861 PWs) bands (ev): -52.0187 -52.0187 -26.4858 -26.4814 -25.6699 -25.6638 -25.6604 -25.6588 2.2986 2.3095 6.8572 6.8795 7.6954 7.6986 8.8494 8.8532 10.1448 10.1584 10.5901 10.6402 10.6608 10.6838 11.2204 11.3008 11.7622 11.7640 12.0770 12.1322 12.4238 12.4584 12.7320 12.7532 13.7441 13.7784 k = 0.5993 0.0021 0.3662 ( 1867 PWs) bands (ev): -52.0187 -52.0187 -26.4859 -26.4815 -25.6699 -25.6637 -25.6606 -25.6589 2.3129 2.3240 6.9113 6.9325 7.6541 7.6545 8.8691 8.8729 10.1148 10.1284 10.5954 10.6487 10.6690 10.6919 11.1850 11.2646 11.7466 11.7487 12.0640 12.1162 12.4113 12.4467 12.7296 12.7521 13.7233 13.7572 k = 0.6029-0.0085 0.3722 ( 1867 PWs) bands (ev): -52.0187 -52.0186 -26.4859 -26.4816 -25.6700 -25.6637 -25.6608 -25.6591 2.3263 2.3375 6.9627 6.9819 7.6146 7.6179 8.8892 8.8929 10.0853 10.0989 10.6003 10.6566 10.6762 10.6991 11.1513 11.2296 11.7323 11.7345 12.0532 12.1021 12.3985 12.4347 12.7277 12.7511 13.7057 13.7374 k = 0.6066-0.0191 0.3782 ( 1871 PWs) bands (ev): -52.0187 -52.0186 -26.4860 -26.4817 -25.6701 -25.6637 -25.6609 -25.6592 2.3384 2.3497 7.0090 7.0251 7.5816 7.5895 8.9095 8.9131 10.0570 10.0704 10.6049 10.6636 10.6822 10.7050 11.1191 11.1954 11.7191 11.7214 12.0445 12.0899 12.3855 12.4224 12.7262 12.7505 13.6911 13.7097 k = 0.6103-0.0297 0.3842 ( 1870 PWs) bands (ev): -52.0186 -52.0186 -26.4861 -26.4817 -25.6701 -25.6638 -25.6611 -25.6593 2.3493 2.3606 7.0470 7.0588 7.5588 7.5725 8.9300 8.9335 10.0301 10.0434 10.6089 10.6698 10.6871 10.7097 11.0881 11.1620 11.7070 11.7092 12.0379 12.0797 12.3724 12.4100 12.7255 12.7504 13.6684 13.6789 k = 0.6140-0.0403 0.3902 ( 1870 PWs) bands (ev): -52.0186 -52.0186 -26.4861 -26.4818 -25.6701 -25.6638 -25.6611 -25.6594 2.3586 2.3699 7.0726 7.0793 7.5504 7.5705 8.9507 8.9540 10.0053 10.0183 10.6125 10.6751 10.6907 10.7131 11.0581 11.1292 11.6958 11.6980 12.0331 12.0713 12.3594 12.3974 12.7257 12.7509 13.6270 13.6485 k = 0.6176-0.0509 0.3962 ( 1870 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4819 -25.6702 -25.6640 -25.6611 -25.6594 2.3662 2.3775 7.0829 7.0847 7.5594 7.5857 8.9714 8.9746 9.9828 9.9957 10.6155 10.6795 10.6929 10.7150 11.0287 11.0969 11.6854 11.6873 12.0301 12.0646 12.3466 12.3848 12.7270 12.7522 13.5881 13.6097 k = 0.6213-0.0616 0.4022 ( 1871 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4819 -25.6702 -25.6641 -25.6611 -25.6595 2.3720 2.3831 7.0760 7.0779 7.5861 7.6172 8.9921 8.9952 9.9631 9.9758 10.6179 10.6828 10.6937 10.7155 10.9999 11.0648 11.6752 11.6769 12.0286 12.0596 12.3343 12.3726 12.7296 12.7546 13.5525 13.5740 k = 0.6250-0.0722 0.4082 ( 1878 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3757 2.3867 7.0565 7.0606 7.6275 7.6618 9.0128 9.0158 9.9465 9.9591 10.6196 10.6851 10.6932 10.7146 10.9714 11.0331 11.6649 11.6664 12.0283 12.0560 12.3228 12.3609 12.7338 12.7584 13.5205 13.5418 k = 0.6250-0.0722 0.4082 ( 1878 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3757 2.3867 7.0565 7.0606 7.6275 7.6618 9.0128 9.0158 9.9465 9.9591 10.6196 10.6851 10.6932 10.7146 10.9714 11.0331 11.6649 11.6664 12.0283 12.0560 12.3228 12.3609 12.7338 12.7584 13.5205 13.5418 k = 0.6188-0.0686 0.4185 ( 1866 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3759 2.3870 7.0573 7.0621 7.6280 7.6626 9.0070 9.0145 9.9475 9.9600 10.6196 10.6832 10.6944 10.7159 10.9704 11.0320 11.6631 11.6652 12.0298 12.0578 12.3225 12.3607 12.7348 12.7594 13.5157 13.5371 k = 0.6125-0.0650 0.4287 ( 1866 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3767 2.3877 7.0600 7.0662 7.6295 7.6649 8.9930 9.0071 9.9503 9.9625 10.6196 10.6790 10.6962 10.7191 10.9673 11.0285 11.6579 11.6614 12.0339 12.0630 12.3215 12.3602 12.7377 12.7621 13.5026 13.5243 k = 0.6062-0.0613 0.4389 ( 1868 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6596 2.3779 2.3890 7.0646 7.0728 7.6319 7.6687 8.9722 8.9927 9.9548 9.9664 10.6195 10.6741 10.6980 10.7235 10.9622 11.0227 11.6502 11.6557 12.0401 12.0710 12.3199 12.3592 12.7425 12.7667 13.4841 13.5059 k = 0.6000-0.0577 0.4491 ( 1868 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6612 -25.6596 2.3796 2.3907 7.0712 7.0819 7.6352 7.6739 8.9451 8.9716 9.9607 9.9717 10.6196 10.6692 10.6999 10.7285 10.9551 11.0146 11.6407 11.6487 12.0480 12.0813 12.3178 12.3577 12.7491 12.7729 13.4624 13.4841 k = 0.5938-0.0541 0.4593 ( 1867 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4820 -25.6702 -25.6641 -25.6612 -25.6597 2.3817 2.3929 7.0798 7.0934 7.6393 7.6806 8.9121 8.9444 9.9677 9.9779 10.6198 10.6646 10.7019 10.7336 10.9459 11.0043 11.6305 11.6414 12.0568 12.0930 12.3153 12.3558 12.7572 12.7807 13.4391 13.4603 k = 0.5875-0.0505 0.4695 ( 1865 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4819 -25.6702 -25.6641 -25.6613 -25.6597 2.3842 2.3956 7.0904 7.1072 7.6440 7.6886 8.8740 8.9114 9.9755 9.9849 10.6203 10.6606 10.7041 10.7387 10.9349 10.9920 11.6204 11.6344 12.0660 12.1057 12.3124 12.3534 12.7668 12.7899 13.4148 13.4354 k = 0.5813-0.0469 0.4797 ( 1871 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4819 -25.6702 -25.6640 -25.6613 -25.6598 2.3871 2.3986 7.1028 7.1234 7.6492 7.6978 8.8312 8.8734 9.9836 9.9922 10.6212 10.6572 10.7063 10.7435 10.9221 10.9779 11.6110 11.6282 12.0750 12.1187 12.3093 12.3505 12.7775 12.8004 13.3903 13.4100 k = 0.5750-0.0433 0.4899 ( 1869 PWs) bands (ev): -52.0186 -52.0186 -26.4864 -26.4819 -25.6702 -25.6640 -25.6614 -25.6598 2.3903 2.4019 7.1170 7.1419 7.6547 7.7080 8.7848 8.8310 9.9917 9.9997 10.6225 10.6547 10.7086 10.7480 10.9079 10.9623 11.6028 11.6233 12.0836 12.1317 12.3062 12.3470 12.7892 12.8121 13.3657 13.3845 k = 0.5687-0.0397 0.5001 ( 1867 PWs) bands (ev): -52.0186 -52.0186 -26.4864 -26.4819 -25.6702 -25.6639 -25.6614 -25.6599 2.3938 2.4055 7.1328 7.1627 7.6602 7.7191 8.7354 8.7851 9.9996 10.0071 10.6244 10.6531 10.7110 10.7522 10.8926 10.9456 11.5961 11.6197 12.0915 12.1445 12.3030 12.3431 12.8016 12.8247 13.3416 13.3592 k = 0.5625-0.0361 0.5103 ( 1869 PWs) bands (ev): -52.0186 -52.0186 -26.4865 -26.4819 -25.6702 -25.6638 -25.6615 -25.6600 2.3975 2.4093 7.1502 7.1857 7.6652 7.7307 8.6839 8.7365 10.0068 10.0140 10.6268 10.6526 10.7134 10.7560 10.8765 10.9282 11.5910 11.6176 12.0986 12.1569 12.2998 12.3387 12.8145 12.8379 13.3179 13.3344 k = 0.5563-0.0325 0.5205 ( 1866 PWs) bands (ev): -52.0186 -52.0185 -26.4865 -26.4819 -25.6702 -25.6637 -25.6616 -25.6601 2.4013 2.4132 7.1688 7.2110 7.6693 7.7426 8.6315 8.6862 10.0134 10.0203 10.6299 10.6532 10.7158 10.7594 10.8602 10.9106 11.5875 11.6166 12.1048 12.1687 12.2968 12.3339 12.8277 12.8517 13.2950 13.3104 k = 0.5500-0.0289 0.5307 ( 1872 PWs) bands (ev): -52.0186 -52.0185 -26.4866 -26.4819 -25.6702 -25.6637 -25.6617 -25.6602 2.4051 2.4172 7.1886 7.2384 7.6718 7.7542 8.5792 8.6353 10.0190 10.0257 10.6336 10.6549 10.7181 10.7625 10.8439 10.8932 11.5853 11.6167 12.1099 12.1798 12.2940 12.3287 12.8408 12.8656 13.2730 13.2873 k = 0.5437-0.0253 0.5409 ( 1868 PWs) bands (ev): -52.0186 -52.0185 -26.4866 -26.4819 -25.6702 -25.6636 -25.6618 -25.6602 2.4089 2.4211 7.2091 7.2679 7.6720 7.7651 8.5285 8.5850 10.0238 10.0302 10.6379 10.6577 10.7204 10.7652 10.8283 10.8764 11.5843 11.6176 12.1143 12.1904 12.2916 12.3234 12.8536 12.8795 13.2523 13.2655 k = 0.5375-0.0217 0.5511 ( 1870 PWs) bands (ev): -52.0186 -52.0185 -26.4866 -26.4819 -25.6702 -25.6635 -25.6619 -25.6603 2.4126 2.4249 7.2300 7.2995 7.6688 7.7746 8.4809 8.5369 10.0275 10.0337 10.6426 10.6614 10.7227 10.7675 10.8137 10.8606 11.5841 11.6189 12.1177 12.2001 12.2894 12.3180 12.8657 12.8930 13.2329 13.2453 k = 0.5312-0.0180 0.5613 ( 1874 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4819 -25.6702 -25.6634 -25.6620 -25.6604 2.4160 2.4284 7.2508 7.3330 7.6612 7.7819 8.4380 8.4923 10.0303 10.0361 10.6475 10.6658 10.7248 10.7690 10.8009 10.8460 11.5845 11.6206 12.1203 12.2090 12.2876 12.3127 12.8769 12.9056 13.2153 13.2272 k = 0.5250-0.0144 0.5715 ( 1874 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4819 -25.6702 -25.6633 -25.6621 -25.6605 2.4191 2.4316 7.2708 7.3683 7.6482 7.7866 8.4016 8.4529 10.0323 10.0376 10.6523 10.6705 10.7271 10.7692 10.7908 10.8332 11.5853 11.6223 12.1222 12.2169 12.2861 12.3078 12.8866 12.9169 13.1997 13.2116 k = 0.5188-0.0108 0.5818 ( 1874 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4819 -25.6702 -25.6632 -25.6622 -25.6605 2.4217 2.4343 7.2890 7.4055 7.6286 7.7882 8.3730 8.4205 10.0336 10.0383 10.6567 10.6751 10.7293 10.7668 10.7853 10.8224 11.5862 11.6238 12.1235 12.2235 12.2849 12.3035 12.8945 12.9264 13.1868 13.1990 k = 0.5125-0.0072 0.5920 ( 1870 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6631 -25.6623 -25.6605 2.4237 2.4364 7.3041 7.4442 7.6023 7.7872 8.3530 8.3964 10.0343 10.0385 10.6602 10.6788 10.7315 10.7625 10.7838 10.8140 11.5871 11.6251 12.1242 12.2285 12.2841 12.3003 12.9003 12.9336 13.1771 13.1899 k = 0.5062-0.0036 0.6022 ( 1870 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6630 -25.6624 -25.6606 2.4251 2.4378 7.3144 7.4839 7.5695 7.7849 8.3416 8.3817 10.0346 10.0383 10.6624 10.6812 10.7331 10.7592 10.7838 10.8088 11.5878 11.6260 12.1246 12.2315 12.2836 12.2982 12.9038 12.9379 13.1710 13.1843 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6629 -25.6624 -25.6606 2.4255 2.4383 7.3183 7.5155 7.5400 7.7835 8.3381 8.3769 10.0347 10.0382 10.6633 10.6821 10.7338 10.7582 10.7838 10.8071 11.5881 11.6264 12.1247 12.2326 12.2836 12.2976 12.9049 12.9394 13.1691 13.1825 k = 0.5000-0.0000 0.6124 ( 1856 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6629 -25.6624 -25.6606 2.4255 2.4383 7.3183 7.5155 7.5400 7.7835 8.3381 8.3769 10.0347 10.0382 10.6633 10.6821 10.7338 10.7582 10.7838 10.8071 11.5881 11.6264 12.1247 12.2326 12.2836 12.2976 12.9049 12.9394 13.1691 13.1825 k = 0.5000 0.0074 0.6019 ( 1870 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6629 -25.6624 -25.6606 2.4247 2.4374 7.3171 7.5106 7.5393 7.7783 8.3427 8.3843 10.0347 10.0387 10.6617 10.6806 10.7330 10.7625 10.7829 10.8116 11.5881 11.6264 12.1241 12.2308 12.2847 12.3002 12.9026 12.9364 13.1737 13.1868 k = 0.5000 0.0148 0.5914 ( 1872 PWs) bands (ev): -52.0185 -52.0185 -26.4868 -26.4818 -25.6702 -25.6629 -25.6624 -25.6605 2.4223 2.4350 7.3134 7.4923 7.5413 7.7638 8.3566 8.4050 10.0352 10.0401 10.6576 10.6765 10.7317 10.7740 10.7811 10.8239 11.5885 11.6268 12.1225 12.2263 12.2883 12.3072 12.8960 12.9284 13.1871 13.1992 k = 0.5000 0.0222 0.5810 ( 1872 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4818 -25.6702 -25.6629 -25.6624 -25.6605 2.4183 2.4310 7.3062 7.4606 7.5481 7.7436 8.3788 8.4351 10.0365 10.0424 10.6521 10.6708 10.7302 10.7788 10.7910 10.8426 11.5893 11.6275 12.1203 12.2208 12.2941 12.3169 12.8863 12.9168 13.2075 13.2187 k = 0.5000 0.0296 0.5705 ( 1872 PWs) bands (ev): -52.0186 -52.0185 -26.4867 -26.4818 -25.6702 -25.6628 -25.6624 -25.6604 2.4128 2.4254 7.2939 7.4186 7.5587 7.7220 8.4074 8.4709 10.0390 10.0460 10.6460 10.6642 10.7283 10.7762 10.8127 10.8666 11.5905 11.6285 12.1180 12.2153 12.3016 12.3282 12.8745 12.9032 13.2334 13.2439 k = 0.5000 0.0370 0.5600 ( 1872 PWs) bands (ev): -52.0186 -52.0186 -26.4866 -26.4818 -25.6702 -25.6629 -25.6623 -25.6603 2.4058 2.4183 7.2750 7.3692 7.5725 7.7035 8.4398 8.5093 10.0431 10.0512 10.6395 10.6572 10.7258 10.7730 10.8385 10.8950 11.5923 11.6301 12.1159 12.2109 12.3104 12.3403 12.8617 12.8889 13.2633 13.2739 k = 0.5000 0.0444 0.5496 ( 1866 PWs) bands (ev): -52.0186 -52.0186 -26.4866 -26.4817 -25.6701 -25.6629 -25.6622 -25.6602 2.3974 2.4098 7.2482 7.3145 7.5892 7.6913 8.4739 8.5481 10.0494 10.0583 10.6330 10.6502 10.7226 10.7691 10.8682 10.9273 11.5948 11.6322 12.1147 12.2079 12.3202 12.3529 12.8486 12.8745 13.2964 13.3075 k = 0.5000 0.0518 0.5391 ( 1862 PWs) bands (ev): -52.0186 -52.0186 -26.4865 -26.4817 -25.6701 -25.6630 -25.6621 -25.6600 2.3876 2.4000 7.2131 7.2562 7.6085 7.6876 8.5078 8.5853 10.0581 10.0679 10.6264 10.6432 10.7187 10.7645 10.9013 10.9629 11.5983 11.6351 12.1148 12.2067 12.3305 12.3655 12.8357 12.8606 13.3321 13.3440 k = 0.5000 0.0592 0.5286 ( 1862 PWs) bands (ev): -52.0186 -52.0186 -26.4864 -26.4816 -25.6701 -25.6631 -25.6619 -25.6599 2.3766 2.3888 7.1706 7.1955 7.6300 7.6925 8.5399 8.6197 10.0695 10.0801 10.6197 10.6361 10.7139 10.7590 10.9376 11.0015 11.6028 11.6388 12.1163 12.2076 12.3412 12.3780 12.8233 12.8475 13.3699 13.3828 k = 0.5000 0.0666 0.5182 ( 1860 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4816 -25.6700 -25.6632 -25.6616 -25.6597 2.3644 2.3765 7.1221 7.1334 7.6537 7.7056 8.5693 8.6503 10.0836 10.0952 10.6129 10.6290 10.7084 10.7527 10.9769 11.0429 11.6087 11.6436 12.1197 12.2106 12.3521 12.3902 12.8118 12.8354 13.4095 13.4236 k = 0.5000 0.0740 0.5077 ( 1864 PWs) bands (ev): -52.0186 -52.0186 -26.4863 -26.4815 -25.6700 -25.6633 -25.6614 -25.6596 2.3511 2.3631 7.0692 7.0708 7.6793 7.7254 8.5952 8.6766 10.1006 10.1131 10.6060 10.6218 10.7021 10.7454 11.0189 11.0865 11.6162 11.6497 12.1250 12.2158 12.3630 12.4022 12.8012 12.8244 13.4506 13.4659 k = 0.5000 0.0814 0.4972 ( 1860 PWs) bands (ev): -52.0186 -52.0186 -26.4861 -26.4815 -25.6699 -25.6634 -25.6611 -25.6594 2.3370 2.3487 7.0078 7.0137 7.7072 7.7505 8.6173 8.6983 10.1202 10.1335 10.5989 10.6146 10.6949 10.7373 11.0634 11.1324 11.6254 11.6573 12.1324 12.2233 12.3739 12.4138 12.7916 12.8145 13.4931 13.5096 k = 0.5000 0.0888 0.4868 ( 1862 PWs) bands (ev): -52.0187 -52.0186 -26.4860 -26.4814 -25.6698 -25.6635 -25.6609 -25.6592 2.3220 2.3335 6.9454 6.9563 7.7372 7.7796 8.6353 8.7153 10.1420 10.1562 10.5917 10.6073 10.6870 10.7282 11.1103 11.1801 11.6366 11.6666 12.1420 12.2330 12.3845 12.4251 12.7830 12.8058 13.5366 13.5545 k = 0.5000 0.0962 0.4763 ( 1866 PWs) bands (ev): -52.0187 -52.0187 -26.4859 -26.4814 -25.6698 -25.6636 -25.6606 -25.6590 2.3062 2.3176 6.8837 6.8981 7.7693 7.8118 8.6493 8.7277 10.1656 10.1804 10.5843 10.6000 10.6782 10.7183 11.1592 11.2296 11.6498 11.6776 12.1537 12.2448 12.3950 12.4359 12.7756 12.7982 13.5812 13.6004 k = 0.5000 0.1036 0.4658 ( 1864 PWs) bands (ev): -52.0187 -52.0187 -26.4858 -26.4813 -25.6697 -25.6637 -25.6603 -25.6588 2.2900 2.3010 6.8230 6.8399 7.8035 7.8463 8.6594 8.7359 10.1905 10.2058 10.5769 10.5926 10.6687 10.7075 11.2100 11.2804 11.6652 11.6907 12.1676 12.2586 12.4053 12.4464 12.7692 12.7919 13.6268 13.6474 k = 0.5000 0.1110 0.4554 ( 1864 PWs) bands (ev): -52.0187 -52.0187 -26.4856 -26.4813 -25.6696 -25.6638 -25.6600 -25.6586 2.2732 2.2840 6.7637 6.7822 7.8393 7.8826 8.6661 8.7402 10.2161 10.2316 10.5693 10.5852 10.6585 10.6961 11.2624 11.3325 11.6827 11.7058 12.1834 12.2742 12.4154 12.4566 12.7640 12.7867 13.6735 13.6954 k = 0.5000 0.1184 0.4449 ( 1866 PWs) bands (ev): -52.0188 -52.0187 -26.4855 -26.4812 -25.6695 -25.6640 -25.6597 -25.6584 2.2561 2.2666 6.7058 6.7253 7.8765 7.9201 8.6697 8.7411 10.2418 10.2573 10.5616 10.5778 10.6476 10.6839 11.3160 11.3854 11.7023 11.7230 12.2011 12.2915 12.4255 12.4665 12.7598 12.7826 13.7211 13.7445 k = 0.5000 0.1258 0.4344 ( 1864 PWs) bands (ev): -52.0188 -52.0188 -26.4853 -26.4811 -25.6695 -25.6641 -25.6593 -25.6582 2.2388 2.2490 6.6497 6.6697 7.9147 7.9585 8.6706 8.7391 10.2671 10.2823 10.5539 10.5705 10.6362 10.6714 11.3704 11.4387 11.7239 11.7423 12.2207 12.3101 12.4354 12.4764 12.7567 12.7796 13.7700 13.7948 k = 0.5000 0.1332 0.4240 ( 1864 PWs) bands (ev): -52.0188 -52.0188 -26.4852 -26.4811 -25.6694 -25.6642 -25.6590 -25.6580 2.2214 2.2313 6.5954 6.6155 7.9538 7.9974 8.6693 8.7348 10.2917 10.3062 10.5462 10.5633 10.6243 10.6584 11.4252 11.4921 11.7472 11.7635 12.2417 12.3299 12.4455 12.4862 12.7545 12.7776 13.8202 13.8464 k = 0.5000 0.1406 0.4135 ( 1868 PWs) bands (ev): -52.0188 -52.0188 -26.4850 -26.4810 -25.6693 -25.6643 -25.6587 -25.6578 2.2040 2.2135 6.5430 6.5630 7.9931 8.0365 8.6661 8.7284 10.3150 10.3286 10.5385 10.5562 10.6120 10.6451 11.4800 11.5450 11.7720 11.7866 12.2640 12.3505 12.4558 12.4962 12.7533 12.7767 13.8718 13.8994 k = 0.5000 0.1480 0.4030 ( 1868 PWs) bands (ev): -52.0189 -52.0188 -26.4848 -26.4810 -25.6692 -25.6645 -25.6584 -25.6576 2.1867 2.1959 6.4927 6.5123 8.0326 8.0754 8.6616 8.7206 10.3370 10.3493 10.5309 10.5492 10.5995 10.6318 11.5343 11.5970 11.7981 11.8113 12.2875 12.3717 12.4666 12.5065 12.7530 12.7767 13.9251 13.9540 k = 0.5000 0.1554 0.3925 ( 1862 PWs) bands (ev): -52.0189 -52.0189 -26.4847 -26.4810 -25.6691 -25.6646 -25.6580 -25.6574 2.1697 2.1785 6.4446 6.4637 8.0719 8.1138 8.6561 8.7117 10.3575 10.3683 10.5234 10.5426 10.5870 10.6186 11.5875 11.6475 11.8252 11.8373 12.3117 12.3931 12.4780 12.5174 12.7535 12.7776 13.9801 14.0104 k = 0.5000 0.1628 0.3821 ( 1866 PWs) bands (ev): -52.0189 -52.0189 -26.4845 -26.4809 -25.6690 -25.6647 -25.6577 -25.6571 2.1530 2.1614 6.3988 6.4172 8.1106 8.1513 8.6500 8.7020 10.3763 10.3853 10.5160 10.5361 10.5745 10.6055 11.6392 11.6960 11.8529 11.8642 12.3364 12.4144 12.4902 12.5289 12.7548 12.7792 14.0369 14.0684 k = 0.5000 0.1702 0.3716 ( 1866 PWs) bands (ev): -52.0189 -52.0189 -26.4843 -26.4809 -25.6689 -25.6649 -25.6574 -25.6569 2.1368 2.1447 6.3553 6.3729 8.1483 8.1877 8.6436 8.6920 10.3934 10.4003 10.5089 10.5301 10.5623 10.5928 11.6890 11.7421 11.8809 11.8916 12.3613 12.4354 12.5034 12.5412 12.7568 12.7817 14.0957 14.1282 k = 0.5000 0.1776 0.3611 ( 1866 PWs) bands (ev): -52.0189 -52.0189 -26.4841 -26.4809 -25.6688 -25.6650 -25.6571 -25.6567 2.1210 2.1285 6.3143 6.3309 8.1850 8.2226 8.6371 8.6818 10.4087 10.4135 10.5019 10.5243 10.5506 10.5805 11.7366 11.7856 11.9088 11.9188 12.3862 12.4558 12.5177 12.5545 12.7595 12.7847 14.1562 14.1896 k = 0.5000 0.1850 0.3507 ( 1868 PWs) bands (ev): -52.0190 -52.0190 -26.4839 -26.4809 -25.6686 -25.6651 -25.6569 -25.6565 2.1059 2.1130 6.2756 6.2914 8.2200 8.2556 8.6310 8.6719 10.4219 10.4252 10.4952 10.5188 10.5395 10.5689 11.7816 11.8262 11.9360 11.9452 12.4107 12.4755 12.5330 12.5685 12.7629 12.7884 14.2186 14.2524 k = 0.5000 0.1925 0.3402 ( 1862 PWs) bands (ev): -52.0190 -52.0190 -26.4837 -26.4809 -25.6685 -25.6652 -25.6566 -25.6563 2.0916 2.0981 6.2395 6.2543 8.2533 8.2865 8.6256 8.6624 10.4322 10.4364 10.4888 10.5134 10.5296 10.5581 11.8240 11.8642 11.9621 11.9705 12.4346 12.4946 12.5491 12.5831 12.7671 12.7925 14.2825 14.3163 k = 0.5000 0.1999 0.3297 ( 1864 PWs) bands (ev): -52.0190 -52.0190 -26.4836 -26.4809 -25.6684 -25.6654 -25.6563 -25.6561 2.0779 2.0841 6.2060 6.2197 8.2844 8.3149 8.6210 8.6537 10.4396 10.4468 10.4827 10.5075 10.5214 10.5482 11.8637 11.8993 11.9864 11.9940 12.4578 12.5130 12.5657 12.5981 12.7720 12.7972 14.3477 14.3808 k = 0.5000 0.2073 0.3193 ( 1868 PWs) bands (ev): -52.0190 -52.0190 -26.4834 -26.4809 -25.6683 -25.6655 -25.6561 -25.6559 2.0652 2.0708 6.1751 6.1877 8.3131 8.3405 8.6176 8.6459 10.4450 10.4558 10.4769 10.5010 10.5152 10.5396 11.9006 11.9319 12.0088 12.0154 12.4800 12.5307 12.5824 12.6128 12.7777 12.8022 14.4137 14.4454 k = 0.5000 0.2147 0.3088 ( 1868 PWs) bands (ev): -52.0191 -52.0190 -26.4832 -26.4809 -25.6682 -25.6656 -25.6559 -25.6557 2.0533 2.0585 6.1468 6.1583 8.3390 8.3630 8.6155 8.6393 10.4486 10.4629 10.4717 10.4943 10.5106 10.5327 11.9348 11.9620 12.0287 12.0345 12.5013 12.5475 12.5989 12.6268 12.7842 12.8077 14.4799 14.5093 k = 0.5000 0.2221 0.2983 ( 1868 PWs) bands (ev): -52.0191 -52.0191 -26.4830 -26.4809 -25.6681 -25.6658 -25.6557 -25.6556 2.0424 2.0471 6.1211 6.1316 8.3619 8.3823 8.6148 8.6341 10.4507 10.4649 10.4694 10.4888 10.5069 10.5277 11.9662 11.9896 12.0462 12.0512 12.5214 12.5633 12.6149 12.6397 12.7914 12.8134 14.5454 14.5716 k = 0.5000 0.2295 0.2879 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4828 -26.4810 -25.6679 -25.6659 -25.6555 -25.6554 2.0326 2.0368 6.0982 6.1075 8.3817 8.3984 8.6155 8.6304 10.4515 10.4610 10.4698 10.4854 10.5042 10.5246 11.9947 12.0147 12.0612 12.0655 12.5403 12.5777 12.6302 12.6511 12.7991 12.8193 14.6091 14.6313 k = 0.5000 0.2369 0.2774 ( 1874 PWs) bands (ev): -52.0191 -52.0191 -26.4827 -26.4810 -25.6678 -25.6660 -25.6553 -25.6553 2.0238 2.0275 6.0780 6.0861 8.3981 8.4114 8.6175 8.6283 10.4513 10.4568 10.4677 10.4833 10.5034 10.5230 12.0203 12.0373 12.0739 12.0775 12.5577 12.5905 12.6443 12.6610 12.8071 12.8252 14.6697 14.6872 k = 0.5000 0.2443 0.2669 ( 1878 PWs) bands (ev): -52.0191 -52.0191 -26.4825 -26.4811 -25.6677 -25.6662 -25.6552 -25.6552 2.0162 2.0193 6.0605 6.0675 8.4113 8.4214 8.6204 8.6276 10.4502 10.4530 10.4649 10.4805 10.5047 10.5222 12.0429 12.0570 12.0844 12.0874 12.5734 12.6015 12.6571 12.6693 12.8151 12.8310 14.7254 14.7381 k = 0.5000 0.2517 0.2565 ( 1880 PWs) bands (ev): -52.0191 -52.0191 -26.4823 -26.4811 -25.6676 -25.6663 -25.6551 -25.6551 2.0097 2.0123 6.0457 6.0516 8.4215 8.4289 8.6238 8.6282 10.4484 10.4497 10.4628 10.4770 10.5071 10.5218 12.0623 12.0740 12.0929 12.0955 12.5874 12.6106 12.6682 12.6762 12.8227 12.8363 14.7747 14.7828 k = 0.5000 0.2591 0.2460 ( 1878 PWs) bands (ev): -52.0191 -52.0191 -26.4822 -26.4812 -25.6675 -25.6664 -25.6550 -25.6550 2.0044 2.0065 6.0338 6.0384 8.4290 8.4344 8.6273 8.6297 10.4464 10.4469 10.4615 10.4735 10.5098 10.5215 12.0786 12.0879 12.0996 12.1018 12.5993 12.6177 12.6773 12.6819 12.8297 12.8409 14.8160 14.8203 k = 0.5000 0.2665 0.2355 ( 1876 PWs) bands (ev): -52.0191 -52.0191 -26.4820 -26.4813 -25.6673 -25.6666 -25.6549 -25.6549 2.0003 2.0019 6.0246 6.0281 8.4343 8.4381 8.6305 8.6315 10.4445 10.4446 10.4610 10.4702 10.5124 10.5211 12.0914 12.0985 12.1049 12.1067 12.6091 12.6227 12.6844 12.6864 12.8358 12.8445 14.8482 14.8501 k = 0.5000 0.2739 0.2251 ( 1884 PWs) bands (ev): -52.0192 -52.0192 -26.4819 -26.4814 -25.6672 -25.6667 -25.6548 -25.6548 1.9974 1.9985 6.0182 6.0205 8.4379 8.4403 8.6329 8.6332 10.4429 10.4429 10.4611 10.4673 10.5147 10.5204 12.1006 12.1052 12.1091 12.1102 12.6167 12.6257 12.6892 12.6899 12.8407 12.8467 14.8710 14.8716 k = 0.5000 0.2813 0.2146 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4818 -26.4815 -25.6671 -25.6668 -25.6548 -25.6548 1.9958 1.9963 6.0146 6.0157 8.4401 8.4413 8.6344 8.6345 10.4419 10.4419 10.4617 10.4649 10.5167 10.5195 12.1061 12.1081 12.1125 12.1127 12.6221 12.6266 12.6920 12.6921 12.8444 12.8475 14.8844 14.8847 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4816 -26.4816 -25.6669 -25.6669 -25.6548 -25.6548 1.9954 1.9954 6.0138 6.0138 8.4412 8.4412 8.6349 8.6349 10.4415 10.4415 10.4630 10.4630 10.5182 10.5182 12.1084 12.1084 12.1137 12.1137 12.6254 12.6254 12.6929 12.6929 12.8467 12.8467 14.8889 14.8889 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4816 -26.4816 -25.6669 -25.6669 -25.6548 -25.6548 1.9954 1.9954 6.0138 6.0138 8.4412 8.4412 8.6349 8.6349 10.4415 10.4415 10.4630 10.4630 10.5182 10.5182 12.1084 12.1084 12.1137 12.1137 12.6254 12.6254 12.6929 12.6929 12.8467 12.8467 14.8889 14.8889 k = 0.4963 0.2866 0.2161 ( 1892 PWs) bands (ev): -52.0192 -52.0192 -26.4818 -26.4815 -25.6671 -25.6668 -25.6548 -25.6548 1.9958 1.9963 6.0146 6.0157 8.4401 8.4413 8.6344 8.6345 10.4418 10.4419 10.4618 10.4648 10.5167 10.5195 12.1062 12.1081 12.1125 12.1127 12.6222 12.6266 12.6921 12.6921 12.8444 12.8475 14.8844 14.8847 k = 0.4926 0.2844 0.2281 ( 1883 PWs) bands (ev): -52.0192 -52.0192 -26.4819 -26.4814 -25.6672 -25.6667 -25.6548 -25.6548 1.9974 1.9984 6.0181 6.0204 8.4379 8.4403 8.6331 8.6331 10.4428 10.4430 10.4611 10.4673 10.5147 10.5204 12.1007 12.1053 12.1092 12.1103 12.6168 12.6257 12.6895 12.6897 12.8408 12.8467 14.8713 14.8717 k = 0.4890 0.2823 0.2401 ( 1879 PWs) bands (ev): -52.0192 -52.0192 -26.4820 -26.4813 -25.6673 -25.6666 -25.6549 -25.6549 2.0002 2.0018 6.0244 6.0279 8.4344 8.4381 8.6309 8.6311 10.4443 10.4447 10.4610 10.4701 10.5125 10.5210 12.0915 12.0985 12.1052 12.1068 12.6093 12.6228 12.6852 12.6859 12.8359 12.8445 14.8496 14.8497 k = 0.4853 0.2802 0.2522 ( 1879 PWs) bands (ev): -52.0191 -52.0191 -26.4822 -26.4812 -25.6674 -25.6664 -25.6550 -25.6550 2.0043 2.0063 6.0335 6.0381 8.4293 8.4343 8.6283 8.6288 10.4460 10.4471 10.4615 10.4734 10.5099 10.5214 12.0785 12.0879 12.1004 12.1022 12.5995 12.6178 12.6790 12.6807 12.8300 12.8409 14.8184 14.8196 k = 0.4816 0.2781 0.2642 ( 1879 PWs) bands (ev): -52.0191 -52.0191 -26.4823 -26.4811 -25.6676 -25.6663 -25.6551 -25.6551 2.0095 2.0121 6.0453 6.0511 8.4222 8.4286 8.6257 8.6266 10.4477 10.4501 10.4629 10.4768 10.5073 10.5216 12.0619 12.0737 12.0944 12.0964 12.5873 12.6106 12.6712 12.6743 12.8234 12.8361 14.7784 14.7814 k = 0.4779 0.2759 0.2762 ( 1876 PWs) bands (ev): -52.0191 -52.0191 -26.4825 -26.4811 -25.6677 -25.6662 -25.6552 -25.6552 2.0159 2.0190 6.0598 6.0668 8.4127 8.4205 8.6235 8.6249 10.4491 10.4538 10.4653 10.4801 10.5051 10.5218 12.0418 12.0562 12.0873 12.0894 12.5728 12.6011 12.6619 12.6668 12.8164 12.8303 14.7304 14.7358 k = 0.4743 0.2738 0.2882 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4827 -26.4810 -25.6678 -25.6660 -25.6553 -25.6553 2.0234 2.0271 6.0771 6.0852 8.4004 8.4096 8.6223 8.6242 10.4498 10.4578 10.4688 10.4821 10.5044 10.5221 12.0180 12.0354 12.0789 12.0810 12.5558 12.5891 12.6513 12.6585 12.8093 12.8239 14.6759 14.6840 k = 0.4706 0.2717 0.3002 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4828 -26.4810 -25.6679 -25.6659 -25.6555 -25.6554 2.0321 2.0362 6.0970 6.1063 8.3850 8.3955 8.6223 8.6248 10.4495 10.4616 10.4734 10.4822 10.5064 10.5227 11.9907 12.0115 12.0692 12.0714 12.5364 12.5744 12.6398 12.6495 12.8024 12.8169 14.6165 14.6274 k = 0.4669 0.2696 0.3122 ( 1870 PWs) bands (ev): -52.0191 -52.0191 -26.4830 -26.4809 -25.6681 -25.6658 -25.6557 -25.6556 2.0418 2.0465 6.1197 6.1300 8.3662 8.3779 8.6240 8.6270 10.4483 10.4636 10.4789 10.4820 10.5112 10.5236 11.9600 11.9845 12.0582 12.0605 12.5145 12.5569 12.6277 12.6399 12.7959 12.8098 14.5539 14.5676 k = 0.4632 0.2674 0.3242 ( 1870 PWs) bands (ev): -52.0191 -52.0191 -26.4832 -26.4809 -25.6682 -25.6657 -25.6559 -25.6557 2.0526 2.0577 6.1450 6.1565 8.3442 8.3568 8.6274 8.6308 10.4458 10.4613 10.4846 10.4851 10.5177 10.5253 11.9260 11.9545 12.0460 12.0483 12.4904 12.5366 12.6154 12.6299 12.7900 12.8027 14.4897 14.5058 k = 0.4596 0.2653 0.3362 ( 1865 PWs) bands (ev): -52.0190 -52.0190 -26.4834 -26.4809 -25.6683 -25.6655 -25.6561 -25.6559 2.0643 2.0699 6.1729 6.1855 8.3189 8.3322 8.6326 8.6363 10.4420 10.4550 10.4903 10.4918 10.5254 10.5279 11.8890 11.9217 12.0326 12.0349 12.4643 12.5139 12.6030 12.6196 12.7847 12.7958 14.4252 14.4435 k = 0.4559 0.2632 0.3482 ( 1865 PWs) bands (ev): -52.0190 -52.0190 -26.4835 -26.4809 -25.6684 -25.6654 -25.6563 -25.6561 2.0769 2.0829 6.2034 6.2171 8.2904 8.3043 8.6395 8.6434 10.4366 10.4462 10.4976 10.4987 10.5315 10.5340 11.8489 11.8862 12.0181 12.0204 12.4363 12.4889 12.5907 12.6091 12.7801 12.7892 14.3612 14.3816 k = 0.4522 0.2611 0.3602 ( 1871 PWs) bands (ev): -52.0190 -52.0190 -26.4837 -26.4809 -25.6685 -25.6653 -25.6566 -25.6563 2.0903 2.0968 6.2364 6.2512 8.2590 8.2732 8.6479 8.6520 10.4294 10.4356 10.5058 10.5059 10.5364 10.5433 11.8063 11.8483 12.0025 12.0046 12.4070 12.4622 12.5784 12.5984 12.7761 12.7830 14.2987 14.3209 k = 0.4485 0.2590 0.3722 ( 1873 PWs) bands (ev): -52.0190 -52.0190 -26.4839 -26.4809 -25.6686 -25.6651 -25.6568 -25.6565 2.1045 2.1115 6.2720 6.2878 8.2248 8.2393 8.6578 8.6619 10.4204 10.4233 10.5129 10.5150 10.5425 10.5532 11.7615 11.8083 11.9859 11.9879 12.3768 12.4343 12.5662 12.5877 12.7727 12.7772 14.2382 14.2620 k = 0.4449 0.2568 0.3842 ( 1869 PWs) bands (ev): -52.0190 -52.0189 -26.4841 -26.4809 -25.6688 -25.6650 -25.6571 -25.6567 2.1194 2.1268 6.3100 6.3269 8.1882 8.2026 8.6689 8.6731 10.4093 10.4094 10.5198 10.5246 10.5500 10.5637 11.7149 11.7665 11.9685 11.9703 12.3461 12.4056 12.5542 12.5770 12.7699 12.7719 14.1801 14.2054 k = 0.4412 0.2547 0.3962 ( 1866 PWs) bands (ev): -52.0189 -52.0189 -26.4843 -26.4809 -25.6689 -25.6649 -25.6574 -25.6569 2.1348 2.1427 6.3504 6.3683 8.1493 8.1636 8.6812 8.6855 10.3936 10.3964 10.5267 10.5348 10.5585 10.5745 11.6670 11.7234 11.9503 11.9519 12.3154 12.3766 12.5422 12.5664 12.7670 12.7674 14.1249 14.1514 k = 0.4375 0.2526 0.4082 ( 1862 PWs) bands (ev): -52.0189 -52.0189 -26.4844 -26.4809 -25.6690 -25.6647 -25.6577 -25.6571 2.1508 2.1591 6.3931 6.4119 8.1083 8.1223 8.6946 8.6989 10.3762 10.3813 10.5334 10.5453 10.5679 10.5857 11.6184 11.6792 11.9315 11.9328 12.2851 12.3477 12.5304 12.5557 12.7624 12.7654 14.0726 14.1003 k = 0.4338 0.2505 0.4203 ( 1864 PWs) bands (ev): -52.0189 -52.0189 -26.4846 -26.4810 -25.6691 -25.6646 -25.6580 -25.6573 2.1672 2.1759 6.4381 6.4578 8.0655 8.0790 8.7090 8.7132 10.3568 10.3639 10.5400 10.5561 10.5780 10.5971 11.5694 11.6345 11.9122 11.9133 12.2555 12.3191 12.5186 12.5451 12.7582 12.7636 14.0233 14.0522 k = 0.4301 0.2483 0.4323 ( 1861 PWs) bands (ev): -52.0189 -52.0188 -26.4848 -26.4810 -25.6692 -25.6645 -25.6583 -25.6575 2.1839 2.1930 6.4852 6.5057 8.0211 8.0341 8.7242 8.7285 10.3357 10.3445 10.5466 10.5671 10.5886 10.6087 11.5208 11.5897 11.8927 11.8935 12.2271 12.2912 12.5069 12.5345 12.7543 12.7621 13.9772 14.0072 k = 0.4265 0.2462 0.4443 ( 1859 PWs) bands (ev): -52.0188 -52.0188 -26.4849 -26.4811 -25.6693 -25.6644 -25.6586 -25.6577 2.2008 2.2102 6.5342 6.5555 7.9754 7.9876 8.7402 8.7445 10.3127 10.3228 10.5532 10.5782 10.5994 10.6204 11.4729 11.5452 11.8731 11.8735 12.2000 12.2643 12.4953 12.5240 12.7506 12.7607 13.9343 13.9653 k = 0.4228 0.2441 0.4563 ( 1861 PWs) bands (ev): -52.0188 -52.0188 -26.4851 -26.4811 -25.6694 -25.6642 -25.6589 -25.6579 2.2177 2.2275 6.5851 6.6071 7.9287 7.9400 8.7570 8.7612 10.2879 10.2992 10.5597 10.5892 10.6103 10.6319 11.4263 11.5014 11.8536 11.8536 12.1746 12.2385 12.4836 12.5134 12.7471 12.7593 13.8946 13.9265 k = 0.4191 0.2420 0.4683 ( 1861 PWs) bands (ev): -52.0188 -52.0188 -26.4852 -26.4812 -25.6695 -25.6641 -25.6592 -25.6581 2.2346 2.2446 6.6377 6.6602 7.8813 7.8915 8.7744 8.7785 10.2615 10.2736 10.5661 10.6001 10.6212 10.6432 11.3812 11.4587 11.8340 11.8344 12.1509 12.2140 12.4719 12.5027 12.7438 12.7581 13.8582 13.8909 k = 0.4154 0.2399 0.4803 ( 1861 PWs) bands (ev): -52.0188 -52.0187 -26.4854 -26.4812 -25.6696 -25.6640 -25.6595 -25.6583 2.2513 2.2616 6.6916 6.7145 7.8337 7.8426 8.7924 8.7965 10.2336 10.2464 10.5724 10.6108 10.6318 10.6542 11.3380 11.4172 11.8149 11.8157 12.1293 12.1910 12.4601 12.4919 12.7406 12.7568 13.8249 13.8583 k = 0.4118 0.2377 0.4923 ( 1859 PWs) bands (ev): -52.0187 -52.0187 -26.4855 -26.4813 -25.6697 -25.6639 -25.6598 -25.6585 2.2676 2.2781 6.7465 6.7695 7.7863 7.7937 8.8109 8.8150 10.2047 10.2178 10.5786 10.6211 10.6421 10.6647 11.2968 11.3770 11.7964 11.7976 12.1097 12.1697 12.4482 12.4810 12.7375 12.7556 13.7948 13.8287 k = 0.4081 0.2356 0.5043 ( 1861 PWs) bands (ev): -52.0187 -52.0187 -26.4856 -26.4814 -25.6698 -25.6638 -25.6601 -25.6586 2.2834 2.2942 6.8020 6.8248 7.7399 7.7454 8.8299 8.8339 10.1749 10.1883 10.5845 10.6309 10.6518 10.6746 11.2576 11.3382 11.7788 11.7803 12.0923 12.1500 12.4361 12.4698 12.7347 12.7544 13.7679 13.8021 k = 0.4044 0.2335 0.5163 ( 1861 PWs) bands (ev): -52.0187 -52.0187 -26.4858 -26.4814 -25.6699 -25.6638 -25.6604 -25.6588 2.2986 2.3095 6.8572 6.8795 7.6954 7.6986 8.8494 8.8532 10.1448 10.1584 10.5901 10.6402 10.6608 10.6838 11.2204 11.3008 11.7622 11.7640 12.0770 12.1322 12.4238 12.4584 12.7320 12.7532 13.7441 13.7784 k = 0.4007 0.2314 0.5283 ( 1867 PWs) bands (ev): -52.0187 -52.0187 -26.4859 -26.4815 -25.6699 -25.6637 -25.6606 -25.6589 2.3129 2.3240 6.9113 6.9325 7.6541 7.6545 8.8691 8.8729 10.1148 10.1284 10.5954 10.6487 10.6690 10.6919 11.1850 11.2646 11.7466 11.7487 12.0640 12.1162 12.4113 12.4467 12.7296 12.7521 13.7233 13.7572 k = 0.3971 0.2292 0.5403 ( 1867 PWs) bands (ev): -52.0187 -52.0186 -26.4859 -26.4816 -25.6700 -25.6637 -25.6608 -25.6591 2.3263 2.3375 6.9627 6.9819 7.6146 7.6179 8.8892 8.8929 10.0853 10.0989 10.6003 10.6566 10.6762 10.6991 11.1513 11.2296 11.7323 11.7345 12.0532 12.1021 12.3985 12.4347 12.7277 12.7511 13.7057 13.7374 k = 0.3934 0.2271 0.5523 ( 1871 PWs) bands (ev): -52.0187 -52.0186 -26.4860 -26.4817 -25.6701 -25.6637 -25.6609 -25.6592 2.3384 2.3497 7.0090 7.0251 7.5816 7.5895 8.9095 8.9131 10.0570 10.0704 10.6049 10.6636 10.6822 10.7050 11.1191 11.1954 11.7191 11.7214 12.0445 12.0899 12.3855 12.4224 12.7262 12.7505 13.6911 13.7097 k = 0.3897 0.2250 0.5643 ( 1870 PWs) bands (ev): -52.0186 -52.0186 -26.4861 -26.4817 -25.6701 -25.6638 -25.6611 -25.6593 2.3493 2.3606 7.0470 7.0588 7.5588 7.5725 8.9300 8.9335 10.0301 10.0434 10.6089 10.6698 10.6871 10.7097 11.0881 11.1620 11.7070 11.7092 12.0379 12.0797 12.3724 12.4100 12.7255 12.7504 13.6684 13.6789 k = 0.3860 0.2229 0.5764 ( 1870 PWs) bands (ev): -52.0186 -52.0186 -26.4861 -26.4818 -25.6701 -25.6638 -25.6611 -25.6594 2.3586 2.3699 7.0726 7.0793 7.5504 7.5705 8.9507 8.9540 10.0053 10.0183 10.6125 10.6751 10.6907 10.7131 11.0581 11.1292 11.6958 11.6980 12.0331 12.0713 12.3594 12.3974 12.7257 12.7509 13.6270 13.6485 k = 0.3824 0.2208 0.5884 ( 1870 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4819 -25.6702 -25.6640 -25.6611 -25.6594 2.3662 2.3775 7.0829 7.0847 7.5594 7.5857 8.9714 8.9746 9.9828 9.9957 10.6155 10.6795 10.6929 10.7150 11.0287 11.0969 11.6854 11.6873 12.0301 12.0646 12.3466 12.3848 12.7270 12.7522 13.5881 13.6097 k = 0.3787 0.2186 0.6004 ( 1871 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4819 -25.6702 -25.6641 -25.6611 -25.6595 2.3720 2.3831 7.0760 7.0779 7.5861 7.6172 8.9921 8.9952 9.9631 9.9758 10.6179 10.6828 10.6937 10.7155 10.9999 11.0648 11.6752 11.6769 12.0286 12.0596 12.3343 12.3726 12.7296 12.7546 13.5525 13.5740 k = 0.3750 0.2165 0.6124 ( 1878 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3757 2.3867 7.0565 7.0606 7.6275 7.6618 9.0128 9.0158 9.9465 9.9591 10.6196 10.6851 10.6932 10.7146 10.9714 11.0331 11.6649 11.6664 12.0283 12.0560 12.3228 12.3609 12.7338 12.7584 13.5205 13.5418 k = 0.6250-0.0722 0.4082 ( 1878 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4820 -25.6702 -25.6642 -25.6611 -25.6595 2.3757 2.3867 7.0565 7.0606 7.6275 7.6618 9.0128 9.0158 9.9465 9.9591 10.6196 10.6851 10.6932 10.7146 10.9714 11.0331 11.6649 11.6664 12.0283 12.0560 12.3228 12.3609 12.7338 12.7584 13.5205 13.5418 k = 0.6188-0.0830 0.4082 ( 1860 PWs) bands (ev): -52.0186 -52.0186 -26.4862 -26.4821 -25.6702 -25.6645 -25.6610 -25.6596 2.3794 2.3901 7.0168 7.0230 7.7110 7.7487 9.0485 9.0512 9.9214 9.9338 10.6216 10.6879 10.6915 10.7120 10.9230 10.9793 11.6448 11.6460 12.0287 12.0510 12.3058 12.3431 12.7438 12.7673 13.4710 13.4918 k = 0.6125-0.0938 0.4082 ( 1860 PWs) bands (ev): -52.0186 -52.0185 -26.4862 -26.4822 -25.6702 -25.6648 -25.6609 -25.6596 2.3818 2.3922 6.9781 6.9855 7.7994 7.8397 9.0850 9.0875 9.8970 9.9091 10.6227 10.6895 10.6899 10.7086 10.8742 10.9252 11.6204 11.6213 12.0281 12.0455 12.2917 12.3278 12.7557 12.7781 13.4244 13.4447 k = 0.6062-0.1046 0.4082 ( 1864 PWs) bands (ev): -52.0186 -52.0185 -26.4861 -26.4823 -25.6701 -25.6650 -25.6607 -25.6597 2.3831 2.3932 6.9409 6.9489 7.8917 7.9341 9.1222 9.1243 9.8734 9.8851 10.6224 10.6874 10.6912 10.7037 10.8260 10.8714 11.5917 11.5926 12.0265 12.0394 12.2806 12.3153 12.7696 12.7905 13.3809 13.4006 k = 0.6000-0.1155 0.4082 ( 1864 PWs) bands (ev): -52.0186 -52.0185 -26.4861 -26.4824 -25.6701 -25.6653 -25.6606 -25.6597 2.3835 2.3931 6.9053 6.9135 7.9873 8.0312 9.1599 9.1618 9.8506 9.8619 10.6198 10.6851 10.6911 10.6955 10.7812 10.8192 11.5592 11.5603 12.0239 12.0327 12.2725 12.3055 12.7851 12.8044 13.3401 13.3593 k = 0.5938-0.1263 0.4082 ( 1864 PWs) bands (ev): -52.0185 -52.0185 -26.4860 -26.4825 -25.6700 -25.6655 -25.6605 -25.6597 2.3830 2.3921 6.8715 6.8797 8.0856 8.1308 9.1981 9.1997 9.8289 9.8397 10.6128 10.6733 10.6825 10.6927 10.7473 10.7708 11.5234 11.5247 12.0204 12.0255 12.2672 12.2984 12.8020 12.8196 13.3022 13.3206 k = 0.5875-0.1371 0.4082 ( 1862 PWs) bands (ev): -52.0185 -52.0185 -26.4860 -26.4826 -25.6700 -25.6658 -25.6604 -25.6597 2.3819 2.3905 6.8395 6.8476 8.1860 8.2322 9.2366 9.2377 9.8082 9.8185 10.5968 10.6351 10.6793 10.6923 10.7301 10.7311 11.4849 11.4864 12.0159 12.0178 12.2643 12.2936 12.8201 12.8359 13.2669 13.2846 k = 0.5813-0.1479 0.4082 ( 1862 PWs) bands (ev): -52.0185 -52.0185 -26.4859 -26.4827 -25.6699 -25.6660 -25.6603 -25.6597 2.3803 2.3884 6.8095 6.8173 8.2879 8.3350 9.2751 9.2758 9.7887 9.7985 10.5664 10.5860 10.6752 10.6915 10.7058 10.7225 11.4443 11.4461 12.0096 12.0106 12.2636 12.2909 12.8390 12.8531 13.2342 13.2511 k = 0.5750-0.1588 0.4082 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4858 -26.4828 -25.6698 -25.6662 -25.6602 -25.6597 2.3783 2.3859 6.7815 6.7890 8.3911 8.4388 9.3135 9.3137 9.7705 9.7796 10.5217 10.5323 10.6710 10.6906 10.6939 10.7184 11.4024 11.4044 12.0011 12.0044 12.2647 12.2899 12.8586 12.8709 13.2041 13.2201 k = 0.5687-0.1696 0.4082 ( 1856 PWs) bands (ev): -52.0185 -52.0185 -26.4857 -26.4829 -25.6698 -25.6665 -25.6601 -25.6597 2.3760 2.3830 6.7557 6.7627 8.4949 8.5432 9.3511 9.3514 9.7536 9.7620 10.4680 10.4758 10.6682 10.6885 10.6894 10.7154 11.3599 11.3620 11.9925 11.9977 12.2673 12.2904 12.8787 12.8893 13.1763 13.1914 k = 0.5625-0.1804 0.4082 ( 1860 PWs) bands (ev): -52.0185 -52.0185 -26.4856 -26.4830 -25.6697 -25.6667 -25.6600 -25.6597 2.3736 2.3800 6.7319 6.7384 8.5988 8.6475 9.3877 9.3886 9.7381 9.7457 10.4092 10.4172 10.6668 10.6855 10.6880 10.7129 11.3174 11.3197 11.9838 11.9905 12.2709 12.2920 12.8988 12.9077 13.1509 13.1649 k = 0.5563-0.1912 0.4082 ( 1860 PWs) bands (ev): -52.0185 -52.0185 -26.4855 -26.4832 -25.6696 -25.6669 -25.6599 -25.6596 2.3711 2.3770 6.7104 6.7163 8.7025 8.7513 9.4232 9.4247 9.7242 9.7308 10.3470 10.3566 10.6665 10.6838 10.6867 10.7106 11.2758 11.2782 11.9753 11.9830 12.2753 12.2944 12.9188 12.9261 13.1278 13.1409 k = 0.5500-0.2021 0.4082 ( 1862 PWs) bands (ev): -52.0185 -52.0185 -26.4854 -26.4833 -25.6695 -25.6671 -25.6598 -25.6596 2.3687 2.3740 6.6910 6.6964 8.8053 8.8541 9.4572 9.4593 9.7117 9.7173 10.2823 10.2940 10.6668 10.6826 10.6854 10.7083 11.2357 11.2381 11.9672 11.9754 12.2803 12.2973 12.9382 12.9442 13.1072 13.1191 k = 0.5437-0.2129 0.4082 ( 1854 PWs) bands (ev): -52.0185 -52.0185 -26.4853 -26.4834 -25.6694 -25.6673 -25.6597 -25.6596 2.3665 2.3711 6.6739 6.6786 8.9067 8.9551 9.4895 9.4920 9.7011 9.7053 10.2154 10.2294 10.6676 10.6821 10.6842 10.7059 11.1979 11.2002 11.9596 11.9679 12.2855 12.3005 12.9569 12.9615 13.0889 13.0996 k = 0.5375-0.2237 0.4082 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4851 -26.4835 -25.6693 -25.6675 -25.6597 -25.6596 2.3644 2.3684 6.6591 6.6632 9.0058 9.0536 9.5196 9.5223 9.6924 9.6947 10.1467 10.1628 10.6686 10.6817 10.6829 10.7034 11.1631 11.1652 11.9527 11.9607 12.2907 12.3036 12.9743 12.9777 13.0730 13.0825 k = 0.5312-0.2345 0.4082 ( 1854 PWs) bands (ev): -52.0185 -52.0185 -26.4850 -26.4837 -25.6692 -25.6677 -25.6596 -25.6595 2.3626 2.3659 6.6466 6.6500 9.1019 9.1485 9.5474 9.5497 9.6857 9.6859 10.0765 10.0942 10.6698 10.6817 10.6819 10.7009 11.1321 11.1340 11.9467 11.9540 12.2957 12.3065 12.9901 12.9925 13.0596 13.0677 k = 0.5250-0.2454 0.4082 ( 1858 PWs) bands (ev): -52.0185 -52.0185 -26.4849 -26.4838 -25.6691 -25.6679 -25.6596 -25.6595 2.3611 2.3638 6.6363 6.6391 9.1934 9.2378 9.5731 9.5737 9.6785 9.6826 10.0054 10.0239 10.6710 10.6806 10.6824 10.6982 11.1054 11.1071 11.9417 11.9481 12.3002 12.3090 13.0039 13.0054 13.0486 13.0554 k = 0.5188-0.2562 0.4082 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4848 -26.4839 -25.6689 -25.6681 -25.6595 -25.6595 2.3600 2.3620 6.6285 6.6305 9.2780 9.3183 9.5934 9.5968 9.6742 9.6838 9.9344 9.9524 10.6723 10.6795 10.6834 10.6956 11.0839 11.0852 11.9379 11.9429 12.3042 12.3108 13.0151 13.0158 13.0402 13.0456 k = 0.5125-0.2670 0.4082 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4846 -26.4841 -25.6688 -25.6682 -25.6595 -25.6595 2.3593 2.3606 6.6229 6.6243 9.3516 9.3840 9.6086 9.6175 9.6771 9.6923 9.8656 9.8810 10.6736 10.6784 10.6847 10.6931 11.0681 11.0690 11.9354 11.9389 12.3074 12.3119 13.0234 13.0235 13.0344 13.0385 k = 0.5062-0.2778 0.4082 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4845 -26.4842 -25.6687 -25.6684 -25.6595 -25.6595 2.3590 2.3596 6.6197 6.6204 9.4068 9.4254 9.6193 9.6278 9.6995 9.7120 9.8029 9.8123 10.6749 10.6773 10.6864 10.6906 11.0585 11.0590 11.9343 11.9360 12.3099 12.3121 13.0277 13.0284 13.0316 13.0343 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -52.0185 -52.0185 -26.4843 -26.4843 -25.6685 -25.6685 -25.6595 -25.6595 2.3591 2.3591 6.6189 6.6189 9.4336 9.4336 9.6263 9.6263 9.7374 9.7374 9.7605 9.7605 10.6761 10.6761 10.6884 10.6884 11.0555 11.0555 11.9345 11.9345 12.3115 12.3115 13.0288 13.0288 13.0326 13.0326 Writing output data file VFeSb.save init_run : 1.16s CPU 0.67s WALL ( 1 calls) electrons : 216.95s CPU 128.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 216.95s CPU 128.67s 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 : 0.31s CPU 0.18s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 363 calls) cegterg : 198.00s CPU 117.11s WALL ( 553 calls) Called by sum_band: Called by *egterg: h_psi : 108.63s CPU 65.39s WALL ( 8854 calls) s_psi : 6.86s CPU 3.75s WALL ( 8854 calls) g_psi : 0.14s CPU 0.09s WALL ( 7938 calls) cdiaghg : 82.88s CPU 48.07s WALL ( 8301 calls) cegterg:over : 5.88s CPU 3.33s WALL ( 7938 calls) cegterg:upda : 3.50s CPU 2.14s WALL ( 7938 calls) cegterg:last : 2.32s CPU 1.35s WALL ( 1532 calls) cdiaghg:chol : 4.35s CPU 2.50s WALL ( 8301 calls) cdiaghg:inve : 2.00s CPU 1.21s WALL ( 8301 calls) cdiaghg:para : 4.43s CPU 2.67s WALL ( 16602 calls) Called by h_psi: h_psi:vloc : 94.40s CPU 57.01s WALL ( 8854 calls) h_psi:vnl : 14.07s CPU 8.29s WALL ( 8854 calls) add_vuspsi : 9.07s CPU 5.13s WALL ( 8854 calls) General routines calbec : 4.98s CPU 3.13s WALL ( 8854 calls) fft : 0.03s CPU 0.01s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 87.17s CPU 52.74s WALL ( 640824 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.32s CPU 0.29s WALL ( 726 calls) Parallel routines fft_scatter : 41.60s CPU 24.92s WALL ( 640847 calls) PWSCF : 3m48.04s CPU 2m31.00s WALL This run was terminated on: 3:39:59 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=