Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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: ./SrTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 38 22 7 913 426 72 Max 39 23 8 917 439 74 Sum 1369 823 253 32935 15593 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.6455 a.u. unit-cell volume = 456.9297 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.645460 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Te 6.00 127.60000 Te( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030488 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030488 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030488 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030488 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030488 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030488 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030488 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030488 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030488 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030488 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030488 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030488 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030488 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030488 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030488 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030488 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030488 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030488 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030488 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030488 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030488 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030488 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030488 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030488 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030488 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030488 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030488 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030488 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030488 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030488 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030488 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030488 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030488 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030488 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030488 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030488 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030488 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030488 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030488 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030488 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030488 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030488 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030488 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030488 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030488 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030488 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030488 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030488 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030488 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030488 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030488 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030488 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030488 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030488 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030488 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030488 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030488 k( 76) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030488 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030488 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030488 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030488 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030488 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030488 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030488 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030488 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030488 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030488 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030488 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030488 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030488 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030488 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030488 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030488 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030488 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030488 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030488 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030488 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030488 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030488 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030488 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030488 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030488 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030488 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030488 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030488 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030488 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030488 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030488 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030488 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030488 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030488 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030488 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030488 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030488 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030488 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030488 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030488 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030488 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030488 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030488 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030488 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030488 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030488 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030488 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030488 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030488 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030488 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030488 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030488 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030488 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030488 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030488 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030488 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030488 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030488 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030488 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030488 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030488 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030488 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030488 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030488 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030488 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030488 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030488 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030488 k( 151) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030488 k( 152) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030488 k( 153) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030488 k( 154) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030488 k( 155) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030488 k( 156) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030488 k( 157) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030488 k( 158) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030488 k( 159) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030488 k( 160) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030488 k( 161) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030488 k( 162) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030488 k( 163) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030488 k( 164) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030488 k( 165) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030488 k( 166) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030488 k( 167) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030488 k( 168) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030488 k( 169) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030488 k( 170) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030488 k( 171) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030488 k( 172) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030488 k( 173) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030488 k( 174) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030488 k( 175) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030488 k( 176) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030488 k( 177) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030488 k( 178) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030488 k( 179) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030488 k( 180) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030488 k( 181) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030488 k( 182) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030488 k( 183) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030488 k( 184) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030488 k( 185) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030488 k( 186) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030488 k( 187) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030488 k( 188) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030488 k( 189) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030488 k( 190) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030488 k( 191) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030488 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 194) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030488 k( 195) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030488 k( 196) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030488 k( 197) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030488 k( 198) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030488 k( 199) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030488 k( 200) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030488 k( 201) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030488 k( 202) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030488 k( 203) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030488 k( 204) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030488 k( 205) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030488 k( 206) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030488 k( 207) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030488 k( 208) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030488 k( 209) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030488 k( 210) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030488 k( 211) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030488 k( 212) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030488 k( 213) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030488 k( 214) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030488 k( 215) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030488 k( 216) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030488 k( 217) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0030488 k( 218) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030488 k( 219) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030488 k( 220) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030488 k( 221) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030488 k( 222) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030488 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 224) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 225) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030488 k( 226) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030488 k( 227) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030488 k( 228) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030488 k( 229) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030488 k( 230) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030488 k( 231) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030488 k( 232) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030488 k( 233) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030488 k( 234) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030488 k( 235) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030488 k( 236) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030488 k( 237) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030488 k( 238) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030488 k( 239) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030488 k( 240) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030488 k( 241) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030488 k( 242) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 243) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 244) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030488 k( 245) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030488 k( 246) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030488 k( 247) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030488 k( 248) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030488 k( 249) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030488 k( 250) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030488 k( 251) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030488 k( 252) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030488 k( 253) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030488 k( 254) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030488 k( 255) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030488 k( 256) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030488 k( 257) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030488 k( 258) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030488 k( 259) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030488 k( 260) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030488 k( 261) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030488 k( 262) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030488 k( 263) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030488 k( 264) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030488 k( 265) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030488 k( 266) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030488 k( 267) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030488 k( 268) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030488 k( 269) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030488 k( 270) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030488 k( 271) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030488 k( 272) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030488 k( 273) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030488 k( 274) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030488 k( 275) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030488 k( 276) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030488 k( 277) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030488 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 279) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 280) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030488 k( 281) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030488 k( 282) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030488 k( 283) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030488 k( 284) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030488 k( 285) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030488 k( 286) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030488 k( 287) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030488 k( 288) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030488 k( 289) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030488 k( 290) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030488 k( 291) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030488 k( 292) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030488 k( 293) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030488 k( 294) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030488 k( 295) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030488 k( 296) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030488 k( 297) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030488 k( 298) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030488 k( 299) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030488 k( 300) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030488 k( 301) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030488 k( 302) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030488 k( 303) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030488 k( 304) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030488 k( 305) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030488 k( 306) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030488 k( 307) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030488 k( 308) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030488 k( 309) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 310) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 311) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030488 k( 312) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030488 k( 313) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030488 k( 314) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030488 k( 315) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030488 k( 316) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030488 k( 317) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030488 k( 318) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030488 k( 319) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030488 k( 320) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030488 k( 321) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030488 k( 322) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030488 k( 323) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030488 k( 324) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030488 k( 325) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030488 k( 326) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030488 k( 327) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030488 k( 328) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0000000 0.0102041), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0000000 0.0204082), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0000000 0.0306122), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0000000 0.0408163), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0000000 0.0510204), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0000000 0.0612245), wk = 0.0030488 k( 8) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0000000 0.0816327), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0000000 0.0918367), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0000000 0.1020408), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0000000 0.1122449), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0000000 0.1224490), wk = 0.0030488 k( 14) = ( 0.1326531 0.0000000 0.1326531), wk = 0.0030488 k( 15) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0000000 0.1530612), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0000000 0.1632653), wk = 0.0030488 k( 18) = ( 0.1734694 -0.0000000 0.1734694), wk = 0.0030488 k( 19) = ( 0.1836735 0.0000000 0.1836735), wk = 0.0030488 k( 20) = ( 0.1938776 -0.0000000 0.1938776), wk = 0.0030488 k( 21) = ( 0.2040816 -0.0000000 0.2040816), wk = 0.0030488 k( 22) = ( 0.2142857 -0.0000000 0.2142857), wk = 0.0030488 k( 23) = ( 0.2244898 -0.0000000 0.2244898), wk = 0.0030488 k( 24) = ( 0.2346939 -0.0000000 0.2346939), wk = 0.0030488 k( 25) = ( 0.2448980 -0.0000000 0.2448980), wk = 0.0030488 k( 26) = ( 0.2551020 -0.0000000 0.2551020), wk = 0.0030488 k( 27) = ( 0.2653061 0.0000000 0.2653061), wk = 0.0030488 k( 28) = ( 0.2755102 -0.0000000 0.2755102), wk = 0.0030488 k( 29) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0030488 k( 30) = ( 0.2959184 -0.0000000 0.2959184), wk = 0.0030488 k( 31) = ( 0.3061224 0.0000000 0.3061225), wk = 0.0030488 k( 32) = ( 0.3163265 -0.0000000 0.3163265), wk = 0.0030488 k( 33) = ( 0.3265306 0.0000000 0.3265306), wk = 0.0030488 k( 34) = ( 0.3367347 -0.0000000 0.3367347), wk = 0.0030488 k( 35) = ( 0.3469388 -0.0000000 0.3469388), wk = 0.0030488 k( 36) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0030488 k( 37) = ( 0.3673469 0.0000000 0.3673469), wk = 0.0030488 k( 38) = ( 0.3775510 -0.0000000 0.3775510), wk = 0.0030488 k( 39) = ( 0.3877551 -0.0000000 0.3877551), wk = 0.0030488 k( 40) = ( 0.3979592 -0.0000000 0.3979592), wk = 0.0030488 k( 41) = ( 0.4081633 -0.0000000 0.4081633), wk = 0.0030488 k( 42) = ( 0.4183674 -0.0000000 0.4183674), wk = 0.0030488 k( 43) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0030488 k( 44) = ( 0.4387755 0.0000000 0.4387755), wk = 0.0030488 k( 45) = ( 0.4489796 -0.0000000 0.4489796), wk = 0.0030488 k( 46) = ( 0.4591837 -0.0000000 0.4591837), wk = 0.0030488 k( 47) = ( 0.4693878 -0.0000000 0.4693878), wk = 0.0030488 k( 48) = ( 0.4795918 -0.0000000 0.4795918), wk = 0.0030488 k( 49) = ( 0.4897959 -0.0000000 0.4897959), wk = 0.0030488 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030488 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030488 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030488 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030488 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030488 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030488 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030488 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030488 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030488 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030488 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030488 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030488 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030488 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030488 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030488 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030488 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030488 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030488 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030488 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030488 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030488 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030488 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030488 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030488 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030488 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030488 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030488 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030488 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030488 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030488 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030488 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030488 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030488 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030488 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030488 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030488 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030488 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030488 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030488 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030488 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030488 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030488 k( 98) = ( 0.3605769 0.3605769 0.7211539), wk = 0.0030488 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030488 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030488 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030488 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030488 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030488 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030488 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030488 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030488 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030488 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030488 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030488 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030488 k( 111) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030488 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030488 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030488 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030488 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030488 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030488 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030488 k( 118) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0030488 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030488 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030488 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030488 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030488 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030488 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030488 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030488 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030488 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030488 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030488 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030488 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030488 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030488 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030488 k( 133) = ( 0.1081731 0.1081731 0.2163461), wk = 0.0030488 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030488 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030488 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030488 k( 137) = ( 0.0793269 0.0793269 0.1586539), wk = 0.0030488 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030488 k( 139) = ( 0.0649038 0.0649039 0.1298077), wk = 0.0030488 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030488 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030488 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030488 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030488 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030488 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030488 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030488 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030488 k( 151) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030488 k( 152) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030488 k( 153) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030488 k( 154) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030488 k( 155) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030488 k( 156) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030488 k( 157) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030488 k( 158) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030488 k( 159) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030488 k( 160) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030488 k( 161) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030488 k( 162) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030488 k( 163) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030488 k( 164) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030488 k( 165) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030488 k( 166) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030488 k( 167) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030488 k( 168) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030488 k( 169) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030488 k( 170) = ( 0.2441860 0.2441860 0.2441861), wk = 0.0030488 k( 171) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030488 k( 172) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030488 k( 173) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030488 k( 174) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030488 k( 175) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030488 k( 176) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030488 k( 177) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030488 k( 178) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030488 k( 179) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030488 k( 180) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030488 k( 181) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030488 k( 182) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030488 k( 183) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030488 k( 184) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030488 k( 185) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030488 k( 186) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030488 k( 187) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030488 k( 188) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030488 k( 189) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030488 k( 190) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030488 k( 191) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030488 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030488 k( 195) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030488 k( 196) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030488 k( 197) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030488 k( 198) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030488 k( 199) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030488 k( 200) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030488 k( 201) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030488 k( 202) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030488 k( 203) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030488 k( 204) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030488 k( 205) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030488 k( 206) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030488 k( 207) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030488 k( 208) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030488 k( 209) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030488 k( 210) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030488 k( 211) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030488 k( 212) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030488 k( 213) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030488 k( 214) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030488 k( 215) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030488 k( 216) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030488 k( 217) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030488 k( 218) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030488 k( 219) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030488 k( 220) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030488 k( 221) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030488 k( 222) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030488 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 224) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 225) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030488 k( 226) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030488 k( 227) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030488 k( 228) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030488 k( 229) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030488 k( 230) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030488 k( 231) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030488 k( 232) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030488 k( 233) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030488 k( 234) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030488 k( 235) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030488 k( 236) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030488 k( 237) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030488 k( 238) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030488 k( 239) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030488 k( 240) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030488 k( 241) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030488 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 243) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 244) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030488 k( 245) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030488 k( 246) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030488 k( 247) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030488 k( 248) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030488 k( 249) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030488 k( 250) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030488 k( 251) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030488 k( 252) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030488 k( 253) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030488 k( 254) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030488 k( 255) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030488 k( 256) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030488 k( 257) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030488 k( 258) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030488 k( 259) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030488 k( 260) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030488 k( 261) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030488 k( 262) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030488 k( 263) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030488 k( 264) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030488 k( 265) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030488 k( 266) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030488 k( 267) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030488 k( 268) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030488 k( 269) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030488 k( 270) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030488 k( 271) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030488 k( 272) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030488 k( 273) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030488 k( 274) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030488 k( 275) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030488 k( 276) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030488 k( 277) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 280) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030488 k( 281) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030488 k( 282) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030488 k( 283) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030488 k( 284) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030488 k( 285) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030488 k( 286) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030488 k( 287) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030488 k( 288) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030488 k( 289) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030488 k( 290) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030488 k( 291) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030488 k( 292) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030488 k( 293) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030488 k( 294) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030488 k( 295) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030488 k( 296) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030488 k( 297) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030488 k( 298) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030488 k( 299) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030488 k( 300) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030488 k( 301) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030488 k( 302) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030488 k( 303) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030488 k( 304) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030488 k( 305) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030488 k( 306) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030488 k( 307) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030488 k( 308) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030488 k( 309) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 310) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 311) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030488 k( 312) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030488 k( 313) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030488 k( 314) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030488 k( 315) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030488 k( 316) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030488 k( 317) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030488 k( 318) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030488 k( 319) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030488 k( 320) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030488 k( 321) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030488 k( 322) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030488 k( 323) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030488 k( 324) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030488 k( 325) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030488 k( 326) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030488 k( 327) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030488 k( 328) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 32935 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 108, 24) NL pseudopotentials 0.06 Mb ( 54, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 914) G-vector shells 0.00 Mb ( 276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 108, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SrTe.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.4 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.6 secs Computing kpt #: 14 total cpu time spent up to now is 3.7 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.1 secs Computing kpt #: 18 total cpu time spent up to now is 4.4 secs Computing kpt #: 19 total cpu time spent up to now is 4.5 secs Computing kpt #: 20 total cpu time spent up to now is 4.7 secs Computing kpt #: 21 total cpu time spent up to now is 4.8 secs Computing kpt #: 22 total cpu time spent up to now is 4.9 secs Computing kpt #: 23 total cpu time spent up to now is 5.0 secs Computing kpt #: 24 total cpu time spent up to now is 5.1 secs Computing kpt #: 25 total cpu time spent up to now is 5.3 secs Computing kpt #: 26 total cpu time spent up to now is 5.4 secs Computing kpt #: 27 total cpu time spent up to now is 5.5 secs Computing kpt #: 28 total cpu time spent up to now is 5.6 secs Computing kpt #: 29 total cpu time spent up to now is 5.7 secs Computing kpt #: 30 total cpu time spent up to now is 5.9 secs Computing kpt #: 31 total cpu time spent up to now is 6.1 secs Computing kpt #: 32 total cpu time spent up to now is 6.2 secs Computing kpt #: 33 total cpu time spent up to now is 6.4 secs Computing kpt #: 34 total cpu time spent up to now is 6.6 secs Computing kpt #: 35 total cpu time spent up to now is 6.8 secs Computing kpt #: 36 total cpu time spent up to now is 6.9 secs Computing kpt #: 37 total cpu time spent up to now is 7.1 secs Computing kpt #: 38 total cpu time spent up to now is 7.3 secs Computing kpt #: 39 total cpu time spent up to now is 7.4 secs Computing kpt #: 40 total cpu time spent up to now is 7.6 secs Computing kpt #: 41 total cpu time spent up to now is 7.7 secs Computing kpt #: 42 total cpu time spent up to now is 7.9 secs Computing kpt #: 43 total cpu time spent up to now is 8.1 secs Computing kpt #: 44 total cpu time spent up to now is 8.2 secs Computing kpt #: 45 total cpu time spent up to now is 8.4 secs Computing kpt #: 46 total cpu time spent up to now is 8.5 secs Computing kpt #: 47 total cpu time spent up to now is 8.6 secs Computing kpt #: 48 total cpu time spent up to now is 8.8 secs Computing kpt #: 49 total cpu time spent up to now is 8.9 secs Computing kpt #: 50 total cpu time spent up to now is 9.0 secs Computing kpt #: 51 total cpu time spent up to now is 9.2 secs Computing kpt #: 52 total cpu time spent up to now is 9.3 secs Computing kpt #: 53 total cpu time spent up to now is 9.5 secs Computing kpt #: 54 total cpu time spent up to now is 9.6 secs Computing kpt #: 55 total cpu time spent up to now is 9.7 secs Computing kpt #: 56 total cpu time spent up to now is 9.8 secs Computing kpt #: 57 total cpu time spent up to now is 9.9 secs Computing kpt #: 58 total cpu time spent up to now is 10.1 secs Computing kpt #: 59 total cpu time spent up to now is 10.2 secs Computing kpt #: 60 total cpu time spent up to now is 10.3 secs Computing kpt #: 61 total cpu time spent up to now is 10.4 secs Computing kpt #: 62 total cpu time spent up to now is 10.5 secs Computing kpt #: 63 total cpu time spent up to now is 10.6 secs Computing kpt #: 64 total cpu time spent up to now is 10.8 secs Computing kpt #: 65 total cpu time spent up to now is 10.9 secs Computing kpt #: 66 total cpu time spent up to now is 11.0 secs Computing kpt #: 67 total cpu time spent up to now is 11.1 secs Computing kpt #: 68 total cpu time spent up to now is 11.2 secs Computing kpt #: 69 total cpu time spent up to now is 11.3 secs Computing kpt #: 70 total cpu time spent up to now is 11.4 secs Computing kpt #: 71 total cpu time spent up to now is 11.6 secs Computing kpt #: 72 total cpu time spent up to now is 11.7 secs Computing kpt #: 73 total cpu time spent up to now is 11.8 secs Computing kpt #: 74 total cpu time spent up to now is 11.9 secs Computing kpt #: 75 total cpu time spent up to now is 12.0 secs Computing kpt #: 76 total cpu time spent up to now is 12.2 secs Computing kpt #: 77 total cpu time spent up to now is 12.3 secs Computing kpt #: 78 total cpu time spent up to now is 12.4 secs Computing kpt #: 79 total cpu time spent up to now is 12.5 secs Computing kpt #: 80 total cpu time spent up to now is 12.6 secs Computing kpt #: 81 total cpu time spent up to now is 12.7 secs Computing kpt #: 82 total cpu time spent up to now is 12.8 secs Computing kpt #: 83 total cpu time spent up to now is 13.0 secs Computing kpt #: 84 total cpu time spent up to now is 13.1 secs Computing kpt #: 85 total cpu time spent up to now is 13.2 secs Computing kpt #: 86 total cpu time spent up to now is 13.3 secs Computing kpt #: 87 total cpu time spent up to now is 13.4 secs Computing kpt #: 88 total cpu time spent up to now is 13.5 secs Computing kpt #: 89 total cpu time spent up to now is 13.6 secs Computing kpt #: 90 total cpu time spent up to now is 13.8 secs Computing kpt #: 91 total cpu time spent up to now is 13.9 secs Computing kpt #: 92 total cpu time spent up to now is 14.0 secs Computing kpt #: 93 total cpu time spent up to now is 14.1 secs Computing kpt #: 94 total cpu time spent up to now is 14.3 secs Computing kpt #: 95 total cpu time spent up to now is 14.4 secs Computing kpt #: 96 total cpu time spent up to now is 14.5 secs Computing kpt #: 97 total cpu time spent up to now is 14.7 secs Computing kpt #: 98 total cpu 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16.7 secs Computing kpt #: 114 total cpu time spent up to now is 16.8 secs Computing kpt #: 115 total cpu time spent up to now is 16.9 secs Computing kpt #: 116 total cpu time spent up to now is 17.1 secs Computing kpt #: 117 total cpu time spent up to now is 17.3 secs Computing kpt #: 118 total cpu time spent up to now is 17.4 secs Computing kpt #: 119 total cpu time spent up to now is 17.5 secs Computing kpt #: 120 total cpu time spent up to now is 17.6 secs Computing kpt #: 121 total cpu time spent up to now is 17.8 secs Computing kpt #: 122 total cpu time spent up to now is 17.9 secs Computing kpt #: 123 total cpu time spent up to now is 18.0 secs Computing kpt #: 124 total cpu time spent up to now is 18.1 secs Computing kpt #: 125 total cpu time spent up to now is 18.3 secs Computing kpt #: 126 total cpu time spent up to now is 18.4 secs Computing kpt #: 127 total cpu time spent up to now is 18.5 secs Computing kpt #: 128 total cpu time spent up to now is 18.6 secs Computing kpt 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secs Computing kpt #: 160 total cpu time spent up to now is 22.9 secs Computing kpt #: 161 total cpu time spent up to now is 23.1 secs Computing kpt #: 162 total cpu time spent up to now is 23.2 secs Computing kpt #: 163 total cpu time spent up to now is 23.4 secs Computing kpt #: 164 total cpu time spent up to now is 23.5 secs Computing kpt #: 165 total cpu time spent up to now is 23.7 secs Computing kpt #: 166 total cpu time spent up to now is 23.8 secs Computing kpt #: 167 total cpu time spent up to now is 23.9 secs Computing kpt #: 168 total cpu time spent up to now is 24.1 secs Computing kpt #: 169 total cpu time spent up to now is 24.2 secs Computing kpt #: 170 total cpu time spent up to now is 24.3 secs Computing kpt #: 171 total cpu time spent up to now is 24.4 secs Computing kpt #: 172 total cpu time spent up to now is 24.5 secs Computing kpt #: 173 total cpu time spent up to now is 24.6 secs Computing kpt #: 174 total cpu time spent up to now is 24.8 secs Computing kpt #: 175 total cpu time spent up to now is 24.9 secs Computing kpt #: 176 total cpu time spent up to now is 25.0 secs Computing kpt #: 177 total cpu time spent up to now is 25.1 secs Computing kpt #: 178 total cpu time spent up to now is 25.2 secs Computing kpt #: 179 total cpu time spent up to now is 25.3 secs Computing kpt #: 180 total cpu time spent up to now is 25.5 secs Computing kpt #: 181 total cpu time spent up to now is 25.6 secs Computing kpt #: 182 total cpu time spent up to now is 25.7 secs Computing kpt #: 183 total cpu time spent up to now is 25.8 secs Computing kpt #: 184 total cpu time spent up to now is 25.9 secs Computing kpt #: 185 total cpu time spent up to now is 26.1 secs Computing kpt #: 186 total cpu time spent up to now is 26.2 secs Computing kpt #: 187 total cpu time spent up to now is 26.3 secs Computing kpt #: 188 total cpu time spent up to now is 26.4 secs Computing kpt #: 189 total cpu time spent up to now is 26.6 secs Computing kpt #: 190 total cpu time spent up to now is 26.7 secs Computing kpt #: 191 total cpu time spent up to now is 26.9 secs Computing kpt #: 192 total cpu time spent up to now is 27.0 secs Computing kpt #: 193 total cpu time spent up to now is 27.1 secs Computing kpt #: 194 total cpu time spent up to now is 27.2 secs Computing kpt #: 195 total cpu time spent up to now is 27.4 secs Computing kpt #: 196 total cpu time spent up to now is 27.5 secs Computing kpt #: 197 total cpu time spent up to now is 27.6 secs Computing kpt #: 198 total cpu time spent up to now is 27.8 secs Computing kpt #: 199 total cpu time spent up to now is 27.9 secs Computing kpt #: 200 total cpu time spent up to now is 28.1 secs Computing kpt #: 201 total cpu time spent up to now is 28.2 secs Computing kpt #: 202 total cpu time spent up to now is 28.4 secs Computing kpt #: 203 total cpu time spent up to now is 28.5 secs Computing kpt #: 204 total cpu time spent up to now is 28.6 secs Computing kpt #: 205 total cpu time spent up to now is 28.8 secs Computing kpt #: 206 total cpu time spent up to now is 28.9 secs Computing kpt #: 207 total cpu time spent up to now is 29.1 secs Computing kpt #: 208 total cpu time spent up to now is 29.3 secs Computing kpt #: 209 total cpu time spent up to now is 29.4 secs Computing kpt #: 210 total cpu time spent up to now is 29.6 secs Computing kpt #: 211 total cpu time spent up to now is 29.7 secs Computing kpt #: 212 total cpu time spent up to now is 29.9 secs Computing kpt #: 213 total cpu time spent up to now is 30.0 secs Computing kpt #: 214 total cpu time spent up to now is 30.2 secs Computing kpt #: 215 total cpu time spent up to now is 30.3 secs Computing kpt #: 216 total cpu time spent up to now is 30.5 secs Computing kpt #: 217 total cpu time spent up to now is 30.6 secs Computing kpt #: 218 total cpu time spent up to now is 30.8 secs Computing kpt #: 219 total cpu time spent up to now is 30.9 secs Computing kpt #: 220 total cpu time spent up to now is 31.0 secs Computing kpt #: 221 total cpu time spent up to now is 31.1 secs Computing kpt #: 222 total cpu time spent up to now is 31.2 secs Computing kpt #: 223 total cpu time spent up to now is 31.4 secs Computing kpt #: 224 total cpu time spent up to now is 31.5 secs Computing kpt #: 225 total cpu time spent up to now is 31.6 secs Computing kpt #: 226 total cpu time spent up to now is 31.7 secs Computing kpt #: 227 total cpu time spent up to now is 31.9 secs Computing kpt #: 228 total cpu time spent up to now is 32.0 secs Computing kpt #: 229 total cpu time spent up to now is 32.1 secs Computing kpt #: 230 total cpu time spent up to now is 32.2 secs Computing kpt #: 231 total cpu time spent up to now is 32.3 secs Computing kpt #: 232 total cpu time spent up to now is 32.4 secs Computing kpt #: 233 total cpu time spent up to now is 32.6 secs Computing kpt #: 234 total cpu time spent up to now is 32.7 secs Computing kpt #: 235 total cpu time spent up to now is 32.8 secs Computing kpt #: 236 total cpu time spent up to now is 32.9 secs Computing kpt #: 237 total cpu time spent up to now is 33.0 secs Computing kpt #: 238 total cpu time spent up to now is 33.1 secs Computing kpt #: 239 total cpu time spent up to now is 33.2 secs Computing kpt #: 240 total cpu time spent up to now is 33.4 secs Computing kpt #: 241 total cpu time spent up to now is 33.5 secs Computing kpt #: 242 total cpu time spent up to now is 33.6 secs Computing kpt #: 243 total cpu time spent up to now is 33.7 secs Computing kpt #: 244 total cpu time spent up to now is 33.8 secs Computing kpt #: 245 total cpu time spent up to now is 33.9 secs Computing kpt #: 246 total cpu time spent up to now is 34.1 secs Computing kpt #: 247 total cpu time spent up to now is 34.2 secs Computing kpt #: 248 total cpu time spent up to now is 34.3 secs Computing kpt #: 249 total cpu time spent up to now is 34.4 secs Computing kpt #: 250 total cpu time spent up to now is 34.5 secs Computing kpt #: 251 total cpu time spent up to now is 34.6 secs Computing kpt #: 252 total cpu time spent up to now is 34.7 secs Computing kpt #: 253 total cpu time spent up to now is 34.9 secs Computing kpt #: 254 total cpu time spent up to now is 35.0 secs Computing kpt #: 255 total cpu time spent up to now is 35.1 secs Computing kpt #: 256 total cpu time spent up to now is 35.3 secs Computing kpt #: 257 total cpu time spent up to now is 35.4 secs Computing kpt #: 258 total cpu time spent up to now is 35.5 secs Computing kpt #: 259 total cpu time spent up to now is 35.7 secs Computing kpt #: 260 total cpu time spent up to now is 35.8 secs Computing kpt #: 261 total cpu time spent up to now is 36.0 secs Computing kpt #: 262 total cpu time spent up to now is 36.1 secs Computing kpt #: 263 total cpu time spent up to now is 36.3 secs Computing kpt #: 264 total cpu time spent up to now is 36.4 secs Computing kpt #: 265 total cpu time spent up to now is 36.5 secs Computing kpt #: 266 total cpu time spent up to now is 36.7 secs Computing kpt #: 267 total cpu time spent up to now is 36.8 secs Computing kpt #: 268 total cpu time spent up to now is 37.0 secs Computing kpt #: 269 total cpu time spent up to now is 37.1 secs Computing kpt #: 270 total cpu time spent up to now is 37.2 secs Computing kpt #: 271 total cpu time spent up to now is 37.4 secs Computing kpt #: 272 total cpu time spent up to now is 37.5 secs Computing kpt #: 273 total cpu time spent up to now is 37.7 secs Computing kpt #: 274 total cpu time spent up to now is 37.8 secs Computing kpt #: 275 total cpu time spent up to now is 37.9 secs Computing kpt #: 276 total cpu time spent up to now is 38.1 secs Computing kpt #: 277 total cpu time spent up to now is 38.2 secs Computing kpt #: 278 total cpu time spent up to now is 38.3 secs Computing kpt #: 279 total cpu time spent up to now is 38.5 secs Computing kpt #: 280 total cpu time spent up to now is 38.6 secs Computing kpt #: 281 total cpu time spent up to now is 38.7 secs Computing kpt #: 282 total cpu time spent up to now is 38.9 secs Computing kpt #: 283 total cpu time spent up to now is 39.0 secs Computing kpt #: 284 total cpu time spent up to now is 39.1 secs Computing kpt #: 285 total cpu time spent up to now is 39.3 secs Computing kpt #: 286 total cpu time spent up to now is 39.4 secs Computing kpt #: 287 total cpu time spent up to now is 39.6 secs Computing kpt #: 288 total cpu time spent up to now is 39.7 secs Computing kpt #: 289 total cpu time spent up to now is 39.9 secs Computing kpt #: 290 total cpu time spent up to now is 40.0 secs Computing kpt #: 291 total cpu time spent up to now is 40.1 secs Computing kpt #: 292 total cpu time spent up to now is 40.3 secs Computing kpt #: 293 total cpu time spent up to now is 40.4 secs Computing kpt #: 294 total cpu time spent up to now is 40.6 secs Computing kpt #: 295 total cpu time spent up to now is 40.8 secs Computing kpt #: 296 total cpu time spent up to now is 41.0 secs Computing kpt #: 297 total cpu time spent up to now is 41.1 secs Computing kpt #: 298 total cpu time spent up to now is 41.3 secs Computing kpt #: 299 total cpu time spent up to now is 41.4 secs Computing kpt #: 300 total cpu time spent up to now is 41.6 secs Computing kpt #: 301 total cpu time spent up to now is 41.7 secs Computing kpt #: 302 total cpu time spent up to now is 41.8 secs Computing kpt #: 303 total cpu time spent up to now is 42.0 secs Computing kpt #: 304 total cpu time spent up to now is 42.1 secs Computing kpt #: 305 total cpu time spent up to now is 42.3 secs Computing kpt #: 306 total cpu time spent up to now is 42.4 secs Computing kpt #: 307 total cpu time spent up to now is 42.5 secs Computing kpt #: 308 total cpu time spent up to now is 42.6 secs Computing kpt #: 309 total cpu time spent up to now is 42.8 secs Computing kpt #: 310 total cpu time spent up to now is 42.9 secs Computing kpt #: 311 total cpu time spent up to now is 43.0 secs Computing kpt #: 312 total cpu time spent up to now is 43.1 secs Computing kpt #: 313 total cpu time spent up to now is 43.2 secs Computing kpt #: 314 total cpu time spent up to now is 43.4 secs Computing kpt #: 315 total cpu time spent up to now is 43.5 secs Computing kpt #: 316 total cpu time spent up to now is 43.6 secs Computing kpt #: 317 total cpu time spent up to now is 43.7 secs Computing kpt #: 318 total cpu time spent up to now is 43.8 secs Computing kpt #: 319 total cpu time spent up to now is 44.0 secs Computing kpt #: 320 total cpu time spent up to now is 44.1 secs Computing kpt #: 321 total cpu time spent up to now is 44.2 secs Computing kpt #: 322 total cpu time spent up to now is 44.3 secs Computing kpt #: 323 total cpu time spent up to now is 44.5 secs Computing kpt #: 324 total cpu time spent up to now is 44.6 secs Computing kpt #: 325 total cpu time spent up to now is 44.8 secs Computing kpt #: 326 total cpu time spent up to now is 44.9 secs Computing kpt #: 327 total cpu time spent up to now is 45.0 secs Computing kpt #: 328 total cpu time spent up to now is 45.2 secs ethr = 6.25E-08, avg # of iterations = 20.2 total cpu time spent up to now is 45.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -28.0151 -28.0151 -10.8230 -10.8230 -9.6802 -9.6802 -9.6802 -9.6802 -3.8539 -3.8539 5.7817 5.7817 6.6875 6.6875 6.6875 6.6875 9.5604 9.5604 9.5604 9.5604 9.5944 9.5944 9.6556 9.6556 k = 0.0102-0.0059 0.0083 ( 1917 PWs) bands (ev): -28.0151 -28.0151 -10.8231 -10.8231 -9.6804 -9.6804 -9.6803 -9.6803 -3.8529 -3.8529 5.7780 5.7780 6.6789 6.6789 6.6854 6.6854 9.5596 9.5596 9.5649 9.5649 9.5969 9.5969 9.6636 9.6636 k = 0.0204-0.0118 0.0167 ( 1929 PWs) bands (ev): -28.0151 -28.0151 -10.8234 -10.8234 -9.6809 -9.6809 -9.6804 -9.6804 -3.8498 -3.8498 5.7667 5.7667 6.6538 6.6538 6.6791 6.6791 9.5541 9.5541 9.5781 9.5781 9.6077 9.6077 9.6863 9.6863 k = 0.0306-0.0177 0.0250 ( 1937 PWs) bands (ev): -28.0150 -28.0150 -10.8238 -10.8238 -9.6818 -9.6818 -9.6807 -9.6807 -3.8447 -3.8447 5.7477 5.7477 6.6140 6.6140 6.6688 6.6688 9.5411 9.5411 9.5998 9.5998 9.6293 9.6293 9.7207 9.7207 k = 0.0408-0.0236 0.0333 ( 1945 PWs) bands (ev): -28.0149 -28.0149 -10.8244 -10.8244 -9.6829 -9.6829 -9.6811 -9.6811 -3.8377 -3.8377 5.7208 5.7208 6.5625 6.5625 6.6548 6.6548 9.5211 9.5211 9.6300 9.6300 9.6614 9.6614 9.7625 9.7625 k = 0.0510-0.0295 0.0417 ( 1945 PWs) bands (ev): -28.0148 -28.0148 -10.8251 -10.8251 -9.6845 -9.6845 -9.6816 -9.6816 -3.8287 -3.8287 5.6858 5.6858 6.5024 6.5024 6.6373 6.6373 9.4953 9.4953 9.6681 9.6681 9.7028 9.7028 9.8073 9.8073 k = 0.0612-0.0353 0.0500 ( 1945 PWs) bands (ev): -28.0147 -28.0147 -10.8260 -10.8260 -9.6863 -9.6863 -9.6822 -9.6822 -3.8179 -3.8179 5.6424 5.6424 6.4371 6.4371 6.6167 6.6167 9.4641 9.4641 9.7140 9.7140 9.7530 9.7530 9.8518 9.8518 k = 0.0714-0.0412 0.0583 ( 1953 PWs) bands (ev): -28.0146 -28.0146 -10.8270 -10.8270 -9.6884 -9.6884 -9.6829 -9.6829 -3.8053 -3.8053 5.5905 5.5905 6.3697 6.3697 6.5933 6.5933 9.4283 9.4283 9.7672 9.7672 9.8113 9.8113 9.8944 9.8944 k = 0.0816-0.0471 0.0667 ( 1957 PWs) bands (ev): -28.0145 -28.0145 -10.8282 -10.8282 -9.6908 -9.6908 -9.6837 -9.6837 -3.7911 -3.7911 5.5302 5.5302 6.3026 6.3026 6.5677 6.5677 9.3883 9.3883 9.8271 9.8271 9.8772 9.8772 9.9350 9.9350 k = 0.0918-0.0530 0.0750 ( 1957 PWs) bands (ev): -28.0143 -28.0143 -10.8295 -10.8295 -9.6935 -9.6935 -9.6846 -9.6846 -3.7754 -3.7754 5.4621 5.4621 6.2377 6.2377 6.5401 6.5401 9.3446 9.3446 9.8927 9.8927 9.9501 9.9501 9.9748 9.9748 k = 0.1020-0.0589 0.0833 ( 1957 PWs) bands (ev): -28.0141 -28.0141 -10.8309 -10.8309 -9.6963 -9.6963 -9.6856 -9.6856 -3.7582 -3.7582 5.3869 5.3869 6.1763 6.1763 6.5111 6.5111 9.2979 9.2979 9.9609 9.9609 10.0171 10.0171 10.0296 10.0296 k = 0.1122-0.0648 0.0916 ( 1957 PWs) bands (ev): -28.0139 -28.0139 -10.8325 -10.8325 -9.6994 -9.6994 -9.6867 -9.6867 -3.7398 -3.7398 5.3061 5.3061 6.1187 6.1187 6.4809 6.4809 9.2485 9.2485 10.0214 10.0214 10.0726 10.0726 10.1151 10.1151 k = 0.1224-0.0707 0.1000 ( 1957 PWs) bands (ev): -28.0137 -28.0137 -10.8341 -10.8341 -9.7027 -9.7027 -9.6879 -9.6879 -3.7203 -3.7203 5.2210 5.2210 6.0650 6.0650 6.4500 6.4500 9.1969 9.1969 10.0666 10.0666 10.1489 10.1489 10.2061 10.2061 k = 0.1327-0.0766 0.1083 ( 1965 PWs) bands (ev): -28.0135 -28.0135 -10.8359 -10.8359 -9.7062 -9.7062 -9.6891 -9.6891 -3.6999 -3.6999 5.1331 5.1331 6.0151 6.0151 6.4186 6.4186 9.1436 9.1436 10.1059 10.1059 10.2367 10.2367 10.3021 10.3021 k = 0.1429-0.0825 0.1166 ( 1965 PWs) bands (ev): -28.0133 -28.0133 -10.8377 -10.8377 -9.7097 -9.7097 -9.6904 -9.6904 -3.6787 -3.6787 5.0440 5.0440 5.9685 5.9685 6.3870 6.3870 9.0889 9.0889 10.1442 10.1442 10.3311 10.3311 10.4026 10.4026 k = 0.1531-0.0884 0.1250 ( 1965 PWs) bands (ev): -28.0130 -28.0130 -10.8396 -10.8396 -9.7134 -9.7134 -9.6918 -9.6918 -3.6569 -3.6569 4.9549 4.9549 5.9249 5.9249 6.3555 6.3555 9.0333 9.0333 10.1827 10.1827 10.4306 10.4306 10.4994 10.4994 k = 0.1633-0.0943 0.1333 ( 1960 PWs) bands (ev): -28.0128 -28.0128 -10.8416 -10.8416 -9.7172 -9.7172 -9.6933 -9.6933 -3.6347 -3.6347 4.8670 4.8670 5.8839 5.8839 6.3243 6.3243 8.9770 8.9770 10.2220 10.2220 10.5263 10.5263 10.5343 10.5343 k = 0.1735-0.1002 0.1416 ( 1960 PWs) bands (ev): -28.0125 -28.0125 -10.8437 -10.8437 -9.7210 -9.7210 -9.6948 -9.6948 -3.6123 -3.6123 4.7813 4.7813 5.8453 5.8453 6.2936 6.2936 8.9204 8.9204 10.2623 10.2623 10.5514 10.5514 10.6417 10.6417 k = 0.1837-0.1060 0.1500 ( 1980 PWs) bands (ev): -28.0122 -28.0122 -10.8457 -10.8457 -9.7249 -9.7249 -9.6964 -9.6964 -3.5898 -3.5898 4.6986 4.6986 5.8088 5.8088 6.2635 6.2635 8.8638 8.8638 10.3036 10.3036 10.5774 10.5774 10.7523 10.7523 k = 0.1939-0.1119 0.1583 ( 1980 PWs) bands (ev): -28.0119 -28.0119 -10.8479 -10.8479 -9.7288 -9.7288 -9.6980 -9.6980 -3.5675 -3.5675 4.6195 4.6195 5.7743 5.7743 6.2343 6.2343 8.8074 8.8074 10.3459 10.3459 10.6046 10.6046 10.8655 10.8655 k = 0.2041-0.1178 0.1666 ( 1980 PWs) bands (ev): -28.0116 -28.0116 -10.8500 -10.8500 -9.7327 -9.7327 -9.6997 -9.6997 -3.5455 -3.5455 4.5447 4.5447 5.7416 5.7416 6.2060 6.2060 8.7515 8.7515 10.3891 10.3891 10.6327 10.6327 10.9809 10.9809 k = 0.2143-0.1237 0.1750 ( 1972 PWs) bands (ev): -28.0113 -28.0113 -10.8522 -10.8522 -9.7365 -9.7365 -9.7014 -9.7014 -3.5240 -3.5240 4.4747 4.4747 5.7106 5.7106 6.1786 6.1786 8.6962 8.6962 10.4332 10.4332 10.6617 10.6617 11.0979 11.0979 k = 0.2245-0.1296 0.1833 ( 1972 PWs) bands (ev): -28.0110 -28.0110 -10.8543 -10.8543 -9.7403 -9.7403 -9.7031 -9.7031 -3.5031 -3.5031 4.4097 4.4097 5.6812 5.6812 6.1524 6.1524 8.6418 8.6418 10.4778 10.4778 10.6916 10.6916 11.2159 11.2159 k = 0.2347-0.1355 0.1916 ( 1964 PWs) bands (ev): -28.0107 -28.0107 -10.8565 -10.8565 -9.7440 -9.7440 -9.7049 -9.7049 -3.4830 -3.4830 4.3500 4.3500 5.6535 5.6535 6.1273 6.1273 8.5884 8.5884 10.5229 10.5229 10.7222 10.7222 11.3344 11.3344 k = 0.2449-0.1414 0.2000 ( 1964 PWs) bands (ev): -28.0104 -28.0104 -10.8586 -10.8586 -9.7476 -9.7476 -9.7067 -9.7067 -3.4639 -3.4639 4.2958 4.2958 5.6272 5.6272 6.1034 6.1034 8.5361 8.5361 10.5680 10.5680 10.7535 10.7535 11.4527 11.4527 k = 0.2551-0.1473 0.2083 ( 1964 PWs) bands (ev): -28.0101 -28.0101 -10.8607 -10.8607 -9.7512 -9.7512 -9.7084 -9.7084 -3.4458 -3.4458 4.2473 4.2473 5.6025 5.6025 6.0807 6.0807 8.4851 8.4851 10.6129 10.6129 10.7852 10.7852 11.5700 11.5700 k = 0.2653-0.1532 0.2166 ( 1964 PWs) bands (ev): -28.0097 -28.0097 -10.8628 -10.8628 -9.7546 -9.7546 -9.7102 -9.7102 -3.4288 -3.4288 4.2045 4.2045 5.5793 5.5793 6.0592 6.0592 8.4356 8.4356 10.6570 10.6570 10.8174 10.8174 11.6857 11.6857 k = 0.2755-0.1591 0.2250 ( 1972 PWs) bands (ev): -28.0094 -28.0094 -10.8648 -10.8648 -9.7579 -9.7579 -9.7119 -9.7119 -3.4131 -3.4131 4.1674 4.1674 5.5575 5.5575 6.0390 6.0390 8.3875 8.3875 10.6999 10.6999 10.8500 10.8500 11.7989 11.7989 k = 0.2857-0.1650 0.2333 ( 1960 PWs) bands (ev): -28.0091 -28.0091 -10.8668 -10.8668 -9.7611 -9.7611 -9.7137 -9.7137 -3.3986 -3.3986 4.1360 4.1360 5.5371 5.5371 6.0200 6.0200 8.3411 8.3411 10.7409 10.7409 10.8826 10.8826 11.9087 11.9087 k = 0.2959-0.1708 0.2416 ( 1960 PWs) bands (ev): -28.0088 -28.0088 -10.8687 -10.8687 -9.7641 -9.7641 -9.7154 -9.7154 -3.3854 -3.3854 4.1101 4.1101 5.5181 5.5181 6.0023 6.0023 8.2964 8.2964 10.7794 10.7794 10.9154 10.9154 12.0142 12.0142 k = 0.3061-0.1767 0.2499 ( 1960 PWs) bands (ev): -28.0085 -28.0085 -10.8706 -10.8706 -9.7669 -9.7669 -9.7171 -9.7171 -3.3736 -3.3736 4.0896 4.0896 5.5004 5.5004 5.9858 5.9858 8.2535 8.2535 10.8144 10.8144 10.9480 10.9480 12.1146 12.1146 k = 0.3163-0.1826 0.2583 ( 1960 PWs) bands (ev): -28.0082 -28.0082 -10.8723 -10.8723 -9.7697 -9.7697 -9.7187 -9.7187 -3.3631 -3.3631 4.0741 4.0741 5.4840 5.4840 5.9704 5.9704 8.2125 8.2125 10.8451 10.8451 10.9804 10.9804 12.2089 12.2089 k = 0.3265-0.1885 0.2666 ( 1964 PWs) bands (ev): -28.0079 -28.0079 -10.8740 -10.8740 -9.7722 -9.7722 -9.7203 -9.7203 -3.3539 -3.3539 4.0635 4.0635 5.4689 5.4689 5.9563 5.9563 8.1734 8.1734 10.8704 10.8704 11.0124 11.0124 12.2963 12.2963 k = 0.3367-0.1944 0.2749 ( 1972 PWs) bands (ev): -28.0077 -28.0077 -10.8757 -10.8757 -9.7746 -9.7746 -9.7219 -9.7219 -3.3460 -3.3460 4.0574 4.0574 5.4550 5.4550 5.9432 5.9432 8.1362 8.1362 10.8895 10.8895 11.0438 11.0438 12.3762 12.3762 k = 0.3469-0.2003 0.2833 ( 1972 PWs) bands (ev): -28.0074 -28.0074 -10.8772 -10.8772 -9.7768 -9.7768 -9.7234 -9.7234 -3.3392 -3.3392 4.0554 4.0554 5.4424 5.4424 5.9313 5.9313 8.1011 8.1011 10.9013 10.9013 11.0745 11.0745 12.4479 12.4480 k = 0.3571-0.2062 0.2916 ( 1972 PWs) bands (ev): -28.0071 -28.0071 -10.8786 -10.8786 -9.7789 -9.7789 -9.7248 -9.7248 -3.3336 -3.3336 4.0571 4.0571 5.4308 5.4308 5.9203 5.9203 8.0681 8.0681 10.9052 10.9052 11.1043 11.1043 12.5113 12.5113 k = 0.3673-0.2121 0.2999 ( 1968 PWs) bands (ev): -28.0069 -28.0069 -10.8800 -10.8800 -9.7808 -9.7808 -9.7262 -9.7262 -3.3290 -3.3290 4.0620 4.0620 5.4204 5.4204 5.9104 5.9104 8.0372 8.0372 10.9008 10.9008 11.1331 11.1331 12.5661 12.5661 k = 0.3776-0.2180 0.3083 ( 1964 PWs) bands (ev): -28.0067 -28.0067 -10.8813 -10.8813 -9.7826 -9.7826 -9.7275 -9.7275 -3.3254 -3.3254 4.0697 4.0697 5.4110 5.4110 5.9015 5.9015 8.0084 8.0084 10.8882 10.8882 11.1606 11.1606 12.6126 12.6126 k = 0.3878-0.2239 0.3166 ( 1968 PWs) bands (ev): -28.0064 -28.0064 -10.8824 -10.8824 -9.7842 -9.7842 -9.7287 -9.7287 -3.3225 -3.3225 4.0795 4.0795 5.4027 5.4027 5.8935 5.8935 7.9819 7.9819 10.8681 10.8681 11.1867 11.1867 12.6512 12.6512 k = 0.3980-0.2298 0.3249 ( 1968 PWs) bands (ev): -28.0062 -28.0062 -10.8835 -10.8835 -9.7856 -9.7856 -9.7298 -9.7298 -3.3204 -3.3204 4.0910 4.0910 5.3953 5.3953 5.8863 5.8863 7.9575 7.9575 10.8417 10.8417 11.2113 11.2113 12.6825 12.6825 k = 0.4082-0.2357 0.3333 ( 1968 PWs) bands (ev): -28.0061 -28.0061 -10.8845 -10.8845 -9.7869 -9.7869 -9.7308 -9.7308 -3.3189 -3.3189 4.1035 4.1035 5.3888 5.3888 5.8800 5.8800 7.9354 7.9354 10.8104 10.8104 11.2341 11.2341 12.7077 12.7077 k = 0.4184-0.2415 0.3416 ( 1980 PWs) bands (ev): -28.0059 -28.0059 -10.8853 -10.8853 -9.7880 -9.7880 -9.7317 -9.7317 -3.3179 -3.3179 4.1166 4.1166 5.3832 5.3832 5.8744 5.8744 7.9156 7.9156 10.7762 10.7762 11.2550 11.2550 12.7278 12.7278 k = 0.4286-0.2474 0.3499 ( 1968 PWs) bands (ev): -28.0057 -28.0057 -10.8861 -10.8861 -9.7890 -9.7890 -9.7326 -9.7326 -3.3173 -3.3173 4.1297 4.1297 5.3784 5.3784 5.8696 5.8696 7.8981 7.8981 10.7409 10.7409 11.2739 11.2739 12.7441 12.7441 k = 0.4388-0.2533 0.3583 ( 1976 PWs) bands (ev): -28.0056 -28.0056 -10.8868 -10.8868 -9.7899 -9.7899 -9.7333 -9.7333 -3.3170 -3.3170 4.1422 4.1422 5.3744 5.3744 5.8656 5.8656 7.8828 7.8828 10.7062 10.7062 11.2905 11.2905 12.7573 12.7573 k = 0.4490-0.2592 0.3666 ( 1960 PWs) bands (ev): -28.0055 -28.0055 -10.8873 -10.8873 -9.7906 -9.7906 -9.7339 -9.7339 -3.3169 -3.3169 4.1538 4.1538 5.3711 5.3711 5.8622 5.8622 7.8699 7.8699 10.6740 10.6740 11.3048 11.3048 12.7678 12.7678 k = 0.4592-0.2651 0.3749 ( 1956 PWs) bands (ev): -28.0054 -28.0054 -10.8878 -10.8878 -9.7912 -9.7912 -9.7344 -9.7344 -3.3170 -3.3170 4.1639 4.1639 5.3685 5.3685 5.8595 5.8595 7.8593 7.8593 10.6457 10.6457 11.3167 11.3167 12.7759 12.7759 k = 0.4694-0.2710 0.3833 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8882 -10.8882 -9.7916 -9.7916 -9.7348 -9.7348 -3.3171 -3.3171 4.1721 4.1721 5.3665 5.3665 5.8574 5.8574 7.8511 7.8511 10.6224 10.6224 11.3261 11.3261 12.7818 12.7818 k = 0.4796-0.2769 0.3916 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8884 -10.8884 -9.7920 -9.7920 -9.7351 -9.7351 -3.3172 -3.3172 4.1783 4.1783 5.3651 5.3651 5.8559 5.8559 7.8452 7.8452 10.6051 10.6051 11.3328 11.3328 12.7858 12.7858 k = 0.4898-0.2828 0.3999 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8886 -10.8886 -9.7922 -9.7922 -9.7353 -9.7353 -3.3173 -3.3173 4.1820 4.1820 5.3642 5.3642 5.8550 5.8550 7.8417 7.8417 10.5944 10.5944 11.3369 11.3369 12.7881 12.7881 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8886 -10.8886 -9.7922 -9.7922 -9.7353 -9.7353 -3.3173 -3.3173 4.1833 4.1833 5.3640 5.3640 5.8547 5.8547 7.8405 7.8405 10.5908 10.5908 11.3382 11.3382 12.7888 12.7888 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8886 -10.8886 -9.7922 -9.7922 -9.7353 -9.7353 -3.3173 -3.3173 4.1833 4.1833 5.3640 5.3640 5.8547 5.8547 7.8405 7.8405 10.5908 10.5908 11.3382 11.3382 12.7888 12.7888 k = 0.5000-0.2771 0.4164 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8886 -10.8886 -9.7922 -9.7922 -9.7354 -9.7354 -3.3167 -3.3167 4.1838 4.1838 5.3605 5.3605 5.8502 5.8502 7.8468 7.8468 10.5960 10.5960 11.3421 11.3421 12.7866 12.7866 k = 0.5000-0.2656 0.4246 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8887 -10.8887 -9.7921 -9.7921 -9.7356 -9.7356 -3.3151 -3.3151 4.1851 4.1851 5.3503 5.3503 5.8368 5.8368 7.8657 7.8657 10.6114 10.6114 11.3538 11.3538 12.7784 12.7785 k = 0.5000-0.2540 0.4327 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8887 -10.8887 -9.7920 -9.7920 -9.7360 -9.7360 -3.3123 -3.3123 4.1873 4.1873 5.3337 5.3337 5.8151 5.8151 7.8967 7.8967 10.6358 10.6358 11.3740 11.3740 12.7611 12.7611 k = 0.5000-0.2425 0.4409 ( 1966 PWs) bands (ev): -28.0052 -28.0052 -10.8888 -10.8888 -9.7918 -9.7918 -9.7366 -9.7366 -3.3085 -3.3085 4.1904 4.1904 5.3111 5.3111 5.7858 5.7858 7.9392 7.9392 10.6676 10.6676 11.4035 11.4035 12.7325 12.7325 k = 0.5000-0.2309 0.4491 ( 1970 PWs) bands (ev): -28.0052 -28.0052 -10.8889 -10.8889 -9.7915 -9.7915 -9.7372 -9.7372 -3.3037 -3.3037 4.1944 4.1944 5.2831 5.2831 5.7497 5.7497 7.9925 7.9925 10.7046 10.7046 11.4436 11.4436 12.6927 12.6927 k = 0.5000-0.2194 0.4572 ( 1962 PWs) bands (ev): -28.0053 -28.0053 -10.8890 -10.8890 -9.7912 -9.7912 -9.7380 -9.7380 -3.2980 -3.2980 4.1992 4.1992 5.2506 5.2506 5.7081 5.7081 8.0557 8.0557 10.7443 10.7443 11.4955 11.4955 12.6422 12.6422 k = 0.5000-0.2078 0.4654 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8891 -10.8891 -9.7908 -9.7908 -9.7390 -9.7390 -3.2915 -3.2915 4.2047 4.2047 5.2141 5.2141 5.6618 5.6618 8.1280 8.1280 10.7844 10.7844 11.5601 11.5601 12.5812 12.5812 k = 0.5000-0.1963 0.4736 ( 1952 PWs) bands (ev): -28.0053 -28.0053 -10.8892 -10.8892 -9.7904 -9.7904 -9.7400 -9.7400 -3.2842 -3.2842 4.2110 4.2110 5.1747 5.1747 5.6120 5.6120 8.2086 8.2086 10.8229 10.8229 11.6374 11.6374 12.5100 12.5100 k = 0.5000-0.1848 0.4817 ( 1952 PWs) bands (ev): -28.0053 -28.0053 -10.8893 -10.8893 -9.7899 -9.7899 -9.7412 -9.7412 -3.2763 -3.2763 4.2179 4.2179 5.1332 5.1332 5.5597 5.5597 8.2966 8.2966 10.8586 10.8586 11.7268 11.7268 12.4290 12.4290 k = 0.5000-0.1732 0.4899 ( 1956 PWs) bands (ev): -28.0053 -28.0053 -10.8895 -10.8895 -9.7894 -9.7894 -9.7425 -9.7425 -3.2678 -3.2678 4.2254 4.2254 5.0904 5.0904 5.5057 5.5057 8.3915 8.3915 10.8907 10.8907 11.8262 11.8262 12.3386 12.3386 k = 0.5000-0.1617 0.4981 ( 1952 PWs) bands (ev): -28.0053 -28.0053 -10.8896 -10.8896 -9.7888 -9.7888 -9.7438 -9.7438 -3.2590 -3.2590 4.2334 4.2334 5.0472 5.0472 5.4509 5.4509 8.4926 8.4926 10.9193 10.9193 11.9323 11.9323 12.2394 12.2394 k = 0.5000-0.1501 0.5062 ( 1956 PWs) bands (ev): -28.0053 -28.0053 -10.8898 -10.8898 -9.7881 -9.7881 -9.7453 -9.7453 -3.2499 -3.2499 4.2417 4.2417 5.0045 5.0045 5.3960 5.3960 8.5993 8.5993 10.9446 10.9446 12.0392 12.0392 12.1332 12.1332 k = 0.5000-0.1386 0.5144 ( 1950 PWs) bands (ev): -28.0053 -28.0053 -10.8900 -10.8900 -9.7874 -9.7874 -9.7467 -9.7467 -3.2407 -3.2407 4.2500 4.2500 4.9632 4.9632 5.3414 5.3414 8.7111 8.7111 10.9670 10.9670 12.0143 12.0143 12.1473 12.1473 k = 0.5000-0.1270 0.5226 ( 1948 PWs) bands (ev): -28.0053 -28.0053 -10.8901 -10.8901 -9.7866 -9.7866 -9.7483 -9.7483 -3.2316 -3.2316 4.2583 4.2583 4.9242 4.9242 5.2878 5.2878 8.8276 8.8276 10.9868 10.9868 11.8934 11.8934 12.2395 12.2395 k = 0.5000-0.1155 0.5307 ( 1940 PWs) bands (ev): -28.0053 -28.0053 -10.8903 -10.8903 -9.7858 -9.7858 -9.7498 -9.7498 -3.2226 -3.2226 4.2663 4.2663 4.8884 4.8884 5.2355 5.2355 8.9485 8.9485 11.0043 11.0043 11.7659 11.7659 12.3147 12.3147 k = 0.5000-0.1039 0.5389 ( 1940 PWs) bands (ev): -28.0053 -28.0053 -10.8904 -10.8904 -9.7850 -9.7850 -9.7514 -9.7514 -3.2139 -3.2139 4.2736 4.2736 4.8566 4.8566 5.1849 5.1849 9.0733 9.0733 11.0199 11.0199 11.6334 11.6334 12.3698 12.3698 k = 0.5000-0.0924 0.5471 ( 1940 PWs) bands (ev): -28.0053 -28.0053 -10.8906 -10.8906 -9.7841 -9.7841 -9.7530 -9.7530 -3.2057 -3.2057 4.2800 4.2800 4.8295 4.8295 5.1362 5.1362 9.2016 9.2016 11.0335 11.0335 11.4967 11.4967 12.4064 12.4064 k = 0.5000-0.0808 0.5552 ( 1940 PWs) bands (ev): -28.0053 -28.0053 -10.8907 -10.8907 -9.7832 -9.7832 -9.7545 -9.7545 -3.1981 -3.1981 4.2853 4.2853 4.8080 4.8080 5.0898 5.0898 9.3333 9.3333 11.0451 11.0451 11.3570 11.3570 12.4290 12.4290 k = 0.5000-0.0693 0.5634 ( 1936 PWs) bands (ev): -28.0053 -28.0053 -10.8908 -10.8908 -9.7822 -9.7822 -9.7560 -9.7560 -3.1913 -3.1913 4.2893 4.2893 4.7924 4.7924 5.0459 5.0459 9.4678 9.4678 11.0539 11.0539 11.2159 11.2159 12.4420 12.4420 k = 0.5000-0.0577 0.5715 ( 1934 PWs) bands (ev): -28.0053 -28.0053 -10.8909 -10.8909 -9.7813 -9.7813 -9.7574 -9.7574 -3.1852 -3.1852 4.2919 4.2919 4.7830 4.7830 5.0048 5.0048 9.6050 9.6050 11.0418 11.0418 11.0921 11.0921 12.4490 12.4490 k = 0.5000-0.0462 0.5797 ( 1938 PWs) bands (ev): -28.0053 -28.0053 -10.8910 -10.8910 -9.7805 -9.7805 -9.7586 -9.7586 -3.1802 -3.1802 4.2934 4.2934 4.7797 4.7797 4.9669 4.9669 9.7445 9.7445 10.9166 10.9166 11.0785 11.0785 12.4522 12.4522 k = 0.5000-0.0346 0.5879 ( 1942 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7798 -9.7798 -9.7597 -9.7597 -3.1761 -3.1761 4.2940 4.2940 4.7821 4.7821 4.9328 4.9328 9.8857 9.8857 10.7717 10.7717 11.0825 11.0825 12.4534 12.4534 k = 0.5000-0.0231 0.5960 ( 1950 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7792 -9.7792 -9.7606 -9.7606 -3.1732 -3.1732 4.2941 4.2941 4.7888 4.7888 4.9034 4.9034 10.0278 10.0278 10.6260 10.6260 11.0861 11.0861 12.4536 12.4536 k = 0.5000-0.0115 0.6042 ( 1950 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7788 -9.7788 -9.7611 -9.7611 -3.1714 -3.1714 4.2939 4.2939 4.7974 4.7974 4.8814 4.8814 10.1681 10.1681 10.4834 10.4834 11.0884 11.0884 12.4535 12.4535 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7786 -9.7786 -9.7613 -9.7613 -3.1708 -3.1708 4.2939 4.2939 4.8019 4.8019 4.8724 4.8724 10.2685 10.2685 10.3822 10.3822 11.0892 11.0892 12.4534 12.4534 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7786 -9.7786 -9.7613 -9.7613 -3.1708 -3.1708 4.2939 4.2939 4.8019 4.8019 4.8724 4.8724 10.2685 10.2685 10.3822 10.3822 11.0892 11.0892 12.4534 12.4534 k = 0.4931 0.0120 0.6124 ( 1952 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7789 -9.7789 -9.7610 -9.7610 -3.1709 -3.1709 4.2925 4.2925 4.7943 4.7943 4.8829 4.8829 10.2081 10.2081 10.4427 10.4427 11.0924 11.0924 12.4538 12.4538 k = 0.4861 0.0241 0.6124 ( 1943 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7795 -9.7795 -9.7602 -9.7602 -3.1713 -3.1713 4.2888 4.2888 4.7773 4.7773 4.9082 4.9082 10.1123 10.1123 10.5392 10.5392 11.1017 11.1017 12.4546 12.4546 k = 0.4792 0.0361 0.6124 ( 1935 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7805 -9.7805 -9.7591 -9.7591 -3.1719 -3.1719 4.2832 4.2832 4.7577 4.7577 4.9405 4.9405 10.0128 10.0128 10.6411 10.6411 11.1170 11.1170 12.4557 12.4557 k = 0.4722 0.0481 0.6124 ( 1937 PWs) bands (ev): -28.0053 -28.0053 -10.8910 -10.8910 -9.7816 -9.7816 -9.7577 -9.7577 -3.1727 -3.1727 4.2765 4.2765 4.7379 4.7379 4.9768 4.9768 9.9137 9.9137 10.7446 10.7446 11.1378 11.1378 12.4568 12.4568 k = 0.4653 0.0601 0.6124 ( 1935 PWs) bands (ev): -28.0053 -28.0053 -10.8910 -10.8910 -9.7828 -9.7828 -9.7561 -9.7561 -3.1736 -3.1736 4.2689 4.2689 4.7188 4.7188 5.0153 5.0153 9.8164 9.8164 10.8490 10.8490 11.1639 11.1639 12.4576 12.4576 k = 0.4583 0.0722 0.6124 ( 1935 PWs) bands (ev): -28.0054 -28.0054 -10.8909 -10.8909 -9.7841 -9.7841 -9.7545 -9.7545 -3.1746 -3.1746 4.2609 4.2609 4.7006 4.7006 5.0551 5.0551 9.7221 9.7221 10.9534 10.9534 11.1953 11.1953 12.4581 12.4581 k = 0.4514 0.0842 0.6124 ( 1935 PWs) bands (ev): -28.0054 -28.0054 -10.8908 -10.8908 -9.7854 -9.7854 -9.7528 -9.7528 -3.1757 -3.1757 4.2528 4.2528 4.6836 4.6836 5.0953 5.0953 9.6315 9.6315 11.0571 11.0571 11.2320 11.2320 12.4580 12.4580 k = 0.4444 0.0962 0.6124 ( 1937 PWs) bands (ev): -28.0054 -28.0054 -10.8908 -10.8908 -9.7866 -9.7866 -9.7512 -9.7512 -3.1769 -3.1769 4.2448 4.2448 4.6679 4.6679 5.1351 5.1351 9.5455 9.5455 11.1585 11.1585 11.2749 11.2749 12.4572 12.4572 k = 0.4375 0.1083 0.6124 ( 1941 PWs) bands (ev): -28.0054 -28.0054 -10.8907 -10.8907 -9.7878 -9.7878 -9.7496 -9.7496 -3.1780 -3.1780 4.2371 4.2371 4.6536 4.6536 5.1739 5.1739 9.4647 9.4647 11.2521 11.2521 11.3284 11.3284 12.4555 12.4555 k = 0.4306 0.1203 0.6124 ( 1943 PWs) bands (ev): -28.0054 -28.0054 -10.8906 -10.8906 -9.7889 -9.7889 -9.7482 -9.7482 -3.1791 -3.1791 4.2299 4.2299 4.6406 4.6406 5.2109 5.2109 9.3900 9.3900 11.3261 11.3261 11.4035 11.4035 12.4526 12.4526 k = 0.4236 0.1323 0.6124 ( 1935 PWs) bands (ev): -28.0054 -28.0054 -10.8906 -10.8906 -9.7899 -9.7899 -9.7468 -9.7468 -3.1801 -3.1801 4.2234 4.2234 4.6291 4.6291 5.2454 5.2454 9.3219 9.3219 11.3828 11.3828 11.4965 11.4965 12.4485 12.4485 k = 0.4167 0.1443 0.6124 ( 1935 PWs) bands (ev): -28.0055 -28.0055 -10.8905 -10.8905 -9.7907 -9.7907 -9.7456 -9.7456 -3.1811 -3.1811 4.2175 4.2175 4.6191 4.6191 5.2770 5.2770 9.2612 9.2612 11.4335 11.4335 11.5946 11.5946 12.4428 12.4428 k = 0.4097 0.1564 0.6124 ( 1932 PWs) bands (ev): -28.0055 -28.0055 -10.8905 -10.8905 -9.7915 -9.7915 -9.7446 -9.7446 -3.1819 -3.1819 4.2124 4.2124 4.6106 4.6106 5.3049 5.3049 9.2086 9.2086 11.4812 11.4812 11.6929 11.6929 12.4348 12.4348 k = 0.4028 0.1684 0.6124 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7921 -9.7921 -9.7437 -9.7437 -3.1827 -3.1827 4.2081 4.2081 4.6036 4.6036 5.3286 5.3286 9.1646 9.1646 11.5252 11.5252 11.7899 11.7899 12.4207 12.4208 k = 0.3958 0.1804 0.6124 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7926 -9.7926 -9.7430 -9.7430 -3.1832 -3.1832 4.2048 4.2048 4.5981 4.5981 5.3476 5.3476 9.1298 9.1298 11.5637 11.5637 11.8845 11.8845 12.3772 12.3772 k = 0.3889 0.1925 0.6124 ( 1934 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7929 -9.7929 -9.7425 -9.7425 -3.1837 -3.1837 4.2024 4.2024 4.5942 4.5942 5.3615 5.3615 9.1046 9.1046 11.5940 11.5940 11.9759 11.9759 12.3102 12.3102 k = 0.3819 0.2045 0.6124 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7931 -9.7931 -9.7422 -9.7422 -3.1839 -3.1839 4.2009 4.2009 4.5918 4.5918 5.3700 5.3700 9.0893 9.0893 11.6135 11.6135 12.0625 12.0625 12.2371 12.2371 k = 0.3750 0.2165 0.6124 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7932 -9.7932 -9.7421 -9.7421 -3.1840 -3.1840 4.2004 4.2004 4.5910 4.5910 5.3728 5.3728 9.0842 9.0842 11.6203 11.6203 12.1242 12.1242 12.1799 12.1799 k = 0.3750 0.2165 0.6124 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7932 -9.7932 -9.7421 -9.7421 -3.1840 -3.1840 4.2004 4.2004 4.5910 4.5910 5.3728 5.3728 9.0842 9.0842 11.6203 11.6203 12.1242 12.1242 12.1799 12.1799 k = 0.3678 0.2123 0.6006 ( 1934 PWs) bands (ev): -28.0056 -28.0056 -10.8904 -10.8904 -9.7941 -9.7941 -9.7413 -9.7413 -3.1734 -3.1734 4.1690 4.1690 4.5721 4.5721 5.3497 5.3497 9.1968 9.1968 11.6565 11.6565 12.0516 12.0516 12.1125 12.1125 k = 0.3606 0.2082 0.5888 ( 1930 PWs) bands (ev): -28.0056 -28.0056 -10.8904 -10.8904 -9.7950 -9.7950 -9.7403 -9.7403 -3.1633 -3.1633 4.1300 4.1300 4.5650 4.5650 5.3281 5.3281 9.3127 9.3127 11.6788 11.6788 11.9774 11.9774 12.0432 12.0432 k = 0.3534 0.2040 0.5770 ( 1938 PWs) bands (ev): -28.0057 -28.0057 -10.8903 -10.8903 -9.7960 -9.7960 -9.7391 -9.7391 -3.1539 -3.1539 4.0860 4.0860 4.5672 4.5672 5.3083 5.3083 9.4318 9.4318 11.6871 11.6871 11.9026 11.9026 11.9723 11.9723 k = 0.3462 0.1999 0.5653 ( 1947 PWs) bands (ev): -28.0058 -28.0058 -10.8902 -10.8902 -9.7969 -9.7969 -9.7377 -9.7377 -3.1453 -3.1453 4.0400 4.0400 4.5765 4.5765 5.2904 5.2904 9.5541 9.5541 11.6808 11.6808 11.8293 11.8293 11.9000 11.9000 k = 0.3389 0.1957 0.5535 ( 1947 PWs) bands (ev): -28.0059 -28.0059 -10.8900 -10.8900 -9.7978 -9.7978 -9.7362 -9.7362 -3.1377 -3.1377 3.9940 3.9940 4.5909 4.5909 5.2745 5.2745 9.6797 9.6797 11.6569 11.6569 11.7626 11.7626 11.8267 11.8267 k = 0.3317 0.1915 0.5417 ( 1939 PWs) bands (ev): -28.0060 -28.0060 -10.8897 -10.8897 -9.7986 -9.7986 -9.7345 -9.7345 -3.1312 -3.1312 3.9496 3.9496 4.6093 4.6093 5.2608 5.2608 9.8085 9.8085 11.6094 11.6094 11.7099 11.7099 11.7527 11.7527 k = 0.3245 0.1874 0.5299 ( 1951 PWs) bands (ev): -28.0061 -28.0061 -10.8894 -10.8894 -9.7993 -9.7993 -9.7328 -9.7328 -3.1260 -3.1260 3.9080 3.9080 4.6306 4.6306 5.2495 5.2495 9.9404 9.9404 11.5423 11.5423 11.6671 11.6671 11.6801 11.6801 k = 0.3173 0.1832 0.5182 ( 1947 PWs) bands (ev): -28.0062 -28.0062 -10.8890 -10.8890 -9.7999 -9.7999 -9.7309 -9.7309 -3.1221 -3.1221 3.8700 3.8700 4.6542 4.6542 5.2407 5.2407 10.0754 10.0754 11.4663 11.4663 11.6005 11.6005 11.6339 11.6339 k = 0.3101 0.1790 0.5064 ( 1947 PWs) bands (ev): -28.0063 -28.0063 -10.8885 -10.8885 -9.8003 -9.8003 -9.7290 -9.7290 -3.1198 -3.1198 3.8363 3.8363 4.6797 4.6797 5.2346 5.2346 10.2133 10.2133 11.3870 11.3870 11.5253 11.5253 11.5946 11.5946 k = 0.3029 0.1749 0.4946 ( 1949 PWs) bands (ev): -28.0064 -28.0064 -10.8879 -10.8879 -9.8005 -9.8005 -9.7270 -9.7270 -3.1190 -3.1190 3.8072 3.8072 4.7068 4.7068 5.2313 5.2313 10.3538 10.3538 11.3067 11.3067 11.4497 11.4497 11.5533 11.5533 k = 0.2957 0.1707 0.4828 ( 1949 PWs) bands (ev): -28.0066 -28.0066 -10.8872 -10.8872 -9.8004 -9.8004 -9.7250 -9.7250 -3.1200 -3.1200 3.7831 3.7831 4.7352 4.7352 5.2311 5.2311 10.4967 10.4967 11.2262 11.2262 11.3741 11.3741 11.5098 11.5098 k = 0.2885 0.1665 0.4711 ( 1955 PWs) bands (ev): -28.0068 -28.0068 -10.8864 -10.8864 -9.8002 -9.8002 -9.7230 -9.7230 -3.1228 -3.1228 3.7644 3.7644 4.7645 4.7645 5.2341 5.2341 10.6413 10.6413 11.1467 11.1467 11.2988 11.2988 11.4644 11.4644 k = 0.2812 0.1624 0.4593 ( 1953 PWs) bands (ev): -28.0069 -28.0069 -10.8855 -10.8855 -9.7997 -9.7997 -9.7209 -9.7209 -3.1274 -3.1274 3.7512 3.7512 4.7947 4.7947 5.2405 5.2405 10.7855 10.7855 11.0703 11.0703 11.2239 11.2239 11.4175 11.4175 k = 0.2740 0.1582 0.4475 ( 1947 PWs) bands (ev): -28.0071 -28.0071 -10.8845 -10.8845 -9.7989 -9.7989 -9.7189 -9.7189 -3.1338 -3.1338 3.7437 3.7437 4.8256 4.8256 5.2503 5.2503 10.9102 10.9102 11.0156 11.0156 11.1497 11.1497 11.3695 11.3695 k = 0.2668 0.1541 0.4357 ( 1947 PWs) bands (ev): -28.0073 -28.0073 -10.8834 -10.8834 -9.7979 -9.7979 -9.7169 -9.7169 -3.1422 -3.1422 3.7420 3.7420 4.8570 4.8570 5.2638 5.2638 10.8915 10.8915 11.0750 11.0750 11.1066 11.1066 11.3219 11.3219 k = 0.2596 0.1499 0.4240 ( 1951 PWs) bands (ev): -28.0075 -28.0075 -10.8822 -10.8822 -9.7967 -9.7967 -9.7149 -9.7149 -3.1525 -3.1525 3.7463 3.7463 4.8889 4.8889 5.2809 5.2809 10.8205 10.8205 11.0032 11.0032 11.2300 11.2300 11.2936 11.2936 k = 0.2524 0.1457 0.4122 ( 1947 PWs) bands (ev): -28.0077 -28.0077 -10.8809 -10.8809 -9.7951 -9.7951 -9.7129 -9.7129 -3.1646 -3.1646 3.7564 3.7564 4.9211 4.9211 5.3017 5.3017 10.7467 10.7467 10.9316 10.9316 11.2105 11.2105 11.4129 11.4129 k = 0.2452 0.1416 0.4004 ( 1955 PWs) bands (ev): -28.0080 -28.0080 -10.8794 -10.8794 -9.7933 -9.7933 -9.7109 -9.7109 -3.1787 -3.1787 3.7725 3.7725 4.9538 4.9538 5.3261 5.3261 10.6735 10.6735 10.8611 10.8611 11.1615 11.1615 11.5615 11.5615 k = 0.2380 0.1374 0.3886 ( 1955 PWs) bands (ev): -28.0082 -28.0082 -10.8779 -10.8779 -9.7912 -9.7912 -9.7090 -9.7090 -3.1945 -3.1945 3.7944 3.7944 4.9869 4.9869 5.3541 5.3541 10.6016 10.6016 10.7917 10.7917 11.1106 11.1106 11.7095 11.7095 k = 0.2308 0.1332 0.3768 ( 1945 PWs) bands (ev): -28.0084 -28.0084 -10.8762 -10.8762 -9.7888 -9.7888 -9.7071 -9.7071 -3.2120 -3.2120 3.8223 3.8223 5.0205 5.0205 5.3855 5.3855 10.5315 10.5315 10.7237 10.7237 11.0592 11.0592 11.8486 11.8486 k = 0.2236 0.1291 0.3651 ( 1949 PWs) bands (ev): -28.0087 -28.0087 -10.8745 -10.8745 -9.7862 -9.7862 -9.7053 -9.7053 -3.2311 -3.2311 3.8559 3.8559 5.0549 5.0549 5.4201 5.4201 10.4632 10.4632 10.6571 10.6571 11.0076 11.0076 11.8470 11.8470 k = 0.2163 0.1249 0.3533 ( 1949 PWs) bands (ev): -28.0089 -28.0089 -10.8726 -10.8726 -9.7833 -9.7833 -9.7036 -9.7036 -3.2518 -3.2518 3.8951 3.8951 5.0901 5.0901 5.4576 5.4576 10.3969 10.3969 10.5920 10.5920 10.9561 10.9561 11.7301 11.7301 k = 0.2091 0.1207 0.3415 ( 1953 PWs) bands (ev): -28.0092 -28.0092 -10.8707 -10.8707 -9.7802 -9.7802 -9.7019 -9.7019 -3.2739 -3.2739 3.9398 3.9398 5.1264 5.1264 5.4978 5.4978 10.3329 10.3329 10.5285 10.5285 10.9048 10.9048 11.6103 11.6103 k = 0.2019 0.1166 0.3297 ( 1953 PWs) bands (ev): -28.0095 -28.0095 -10.8687 -10.8687 -9.7768 -9.7768 -9.7003 -9.7003 -3.2972 -3.2972 3.9899 3.9899 5.1640 5.1640 5.5404 5.5404 10.2711 10.2711 10.4666 10.4666 10.8536 10.8536 11.4923 11.4923 k = 0.1947 0.1124 0.3180 ( 1947 PWs) bands (ev): -28.0098 -28.0098 -10.8666 -10.8666 -9.7733 -9.7733 -9.6987 -9.6987 -3.3217 -3.3217 4.0451 4.0451 5.2029 5.2029 5.5851 5.5851 10.2117 10.2117 10.4065 10.4065 10.8025 10.8025 11.3771 11.3771 k = 0.1875 0.1083 0.3062 ( 1951 PWs) bands (ev): -28.0100 -28.0100 -10.8644 -10.8644 -9.7695 -9.7695 -9.6972 -9.6972 -3.3472 -3.3472 4.1053 4.1053 5.2434 5.2434 5.6317 5.6317 10.1548 10.1548 10.3481 10.3481 10.7515 10.7515 11.2653 11.2653 k = 0.1803 0.1041 0.2944 ( 1947 PWs) bands (ev): -28.0103 -28.0103 -10.8622 -10.8622 -9.7655 -9.7655 -9.6958 -9.6958 -3.3734 -3.3734 4.1701 4.1701 5.2855 5.2855 5.6799 5.6799 10.1005 10.1005 10.2915 10.2915 10.7003 10.7003 11.1576 11.1576 k = 0.1731 0.0999 0.2826 ( 1957 PWs) bands (ev): -28.0106 -28.0106 -10.8600 -10.8600 -9.7613 -9.7613 -9.6944 -9.6944 -3.4004 -3.4004 4.2393 4.2393 5.3294 5.3294 5.7294 5.7294 10.0488 10.0488 10.2368 10.2368 10.6487 10.6487 11.0545 11.0545 k = 0.1659 0.0958 0.2709 ( 1957 PWs) bands (ev): -28.0109 -28.0109 -10.8577 -10.8577 -9.7570 -9.7570 -9.6931 -9.6931 -3.4278 -3.4278 4.3127 4.3127 5.3751 5.3751 5.7801 5.7801 9.9998 9.9998 10.1841 10.1841 10.5961 10.5961 10.9567 10.9567 k = 0.1587 0.0916 0.2591 ( 1955 PWs) bands (ev): -28.0112 -28.0112 -10.8555 -10.8555 -9.7526 -9.7526 -9.6919 -9.6919 -3.4555 -3.4555 4.3898 4.3898 5.4226 5.4226 5.8317 5.8317 9.9536 9.9536 10.1333 10.1333 10.5422 10.5422 10.8651 10.8651 k = 0.1514 0.0874 0.2473 ( 1957 PWs) bands (ev): -28.0115 -28.0115 -10.8532 -10.8532 -9.7481 -9.7481 -9.6907 -9.6907 -3.4835 -3.4835 4.4703 4.4703 5.4722 5.4722 5.8839 5.8839 9.9101 9.9101 10.0845 10.0845 10.4861 10.4861 10.7804 10.7804 k = 0.1442 0.0833 0.2355 ( 1957 PWs) bands (ev): -28.0117 -28.0117 -10.8509 -10.8509 -9.7435 -9.7435 -9.6897 -9.6897 -3.5114 -3.5114 4.5538 4.5538 5.5236 5.5236 5.9366 5.9366 9.8696 9.8696 10.0378 10.0379 10.4275 10.4275 10.7033 10.7033 k = 0.1370 0.0791 0.2238 ( 1957 PWs) bands (ev): -28.0120 -28.0120 -10.8486 -10.8486 -9.7388 -9.7388 -9.6887 -9.6887 -3.5391 -3.5391 4.6397 4.6397 5.5771 5.5771 5.9895 5.9895 9.8319 9.8319 9.9932 9.9932 10.3662 10.3662 10.6341 10.6341 k = 0.1298 0.0749 0.2120 ( 1955 PWs) bands (ev): -28.0123 -28.0123 -10.8464 -10.8464 -9.7341 -9.7341 -9.6877 -9.6877 -3.5665 -3.5665 4.7276 4.7276 5.6326 5.6326 6.0425 6.0425 9.7970 9.7970 9.9508 9.9508 10.3026 10.3026 10.5723 10.5723 k = 0.1226 0.0708 0.2002 ( 1955 PWs) bands (ev): -28.0126 -28.0126 -10.8442 -10.8442 -9.7295 -9.7295 -9.6868 -9.6868 -3.5934 -3.5934 4.8168 4.8168 5.6903 5.6903 6.0953 6.0953 9.7651 9.7651 9.9104 9.9104 10.2377 10.2377 10.5170 10.5170 k = 0.1154 0.0666 0.1884 ( 1955 PWs) bands (ev): -28.0128 -28.0128 -10.8420 -10.8420 -9.7248 -9.7248 -9.6860 -9.6860 -3.6197 -3.6197 4.9066 4.9066 5.7500 5.7500 6.1476 6.1476 9.7360 9.7360 9.8723 9.8723 10.1727 10.1727 10.4670 10.4670 k = 0.1082 0.0625 0.1766 ( 1953 PWs) bands (ev): -28.0131 -28.0131 -10.8400 -10.8400 -9.7203 -9.7203 -9.6853 -9.6853 -3.6451 -3.6451 4.9963 4.9963 5.8120 5.8120 6.1993 6.1993 9.7097 9.7097 9.8363 9.8363 10.1087 10.1087 10.4209 10.4209 k = 0.1010 0.0583 0.1649 ( 1953 PWs) bands (ev): -28.0133 -28.0133 -10.8380 -10.8380 -9.7158 -9.7158 -9.6846 -9.6846 -3.6697 -3.6697 5.0849 5.0849 5.8762 5.8762 6.2502 6.2502 9.6861 9.6861 9.8026 9.8026 10.0467 10.0467 10.3775 10.3775 k = 0.0938 0.0541 0.1531 ( 1953 PWs) bands (ev): -28.0135 -28.0135 -10.8361 -10.8361 -9.7115 -9.7115 -9.6839 -9.6839 -3.6931 -3.6931 5.1716 5.1716 5.9428 5.9428 6.2998 6.2998 9.6653 9.6653 9.7711 9.7711 9.9874 9.9874 10.3356 10.3356 k = 0.0865 0.0500 0.1413 ( 1957 PWs) bands (ev): -28.0138 -28.0138 -10.8343 -10.8343 -9.7073 -9.7073 -9.6833 -9.6833 -3.7154 -3.7154 5.2553 5.2553 6.0116 6.0116 6.3481 6.3481 9.6469 9.6469 9.7419 9.7419 9.9314 9.9314 10.2937 10.2937 k = 0.0793 0.0458 0.1295 ( 1959 PWs) bands (ev): -28.0140 -28.0140 -10.8326 -10.8326 -9.7034 -9.7034 -9.6828 -9.6828 -3.7363 -3.7363 5.3351 5.3351 6.0826 6.0826 6.3947 6.3947 9.6310 9.6310 9.7150 9.7150 9.8790 9.8790 10.2503 10.2503 k = 0.0721 0.0416 0.1178 ( 1953 PWs) bands (ev): -28.0141 -28.0141 -10.8310 -10.8310 -9.6996 -9.6996 -9.6823 -9.6823 -3.7558 -3.7558 5.4101 5.4101 6.1554 6.1554 6.4393 6.4393 9.6174 9.6174 9.6904 9.6904 9.8305 9.8305 10.2032 10.2032 k = 0.0649 0.0375 0.1060 ( 1961 PWs) bands (ev): -28.0143 -28.0143 -10.8295 -10.8295 -9.6962 -9.6962 -9.6819 -9.6819 -3.7738 -3.7738 5.4793 5.4793 6.2293 6.2293 6.4814 6.4814 9.6058 9.6058 9.6682 9.6682 9.7863 9.7863 10.1497 10.1497 k = 0.0577 0.0333 0.0942 ( 1955 PWs) bands (ev): -28.0145 -28.0145 -10.8282 -10.8282 -9.6930 -9.6930 -9.6816 -9.6816 -3.7901 -3.7901 5.5421 5.5421 6.3036 6.3036 6.5209 6.5209 9.5960 9.5960 9.6482 9.6482 9.7463 9.7463 10.0877 10.0877 k = 0.0505 0.0291 0.0824 ( 1947 PWs) bands (ev): -28.0146 -28.0146 -10.8270 -10.8270 -9.6901 -9.6901 -9.6812 -9.6812 -3.8048 -3.8048 5.5980 5.5980 6.3767 6.3767 6.5571 6.5571 9.5878 9.5878 9.6306 9.6306 9.7107 9.7107 10.0169 10.0169 k = 0.0433 0.0250 0.0707 ( 1947 PWs) bands (ev): -28.0147 -28.0147 -10.8260 -10.8260 -9.6875 -9.6875 -9.6810 -9.6810 -3.8176 -3.8176 5.6467 5.6467 6.4471 6.4471 6.5898 6.5898 9.5810 9.5810 9.6152 9.6152 9.6798 9.6798 9.9402 9.9402 k = 0.0361 0.0208 0.0589 ( 1947 PWs) bands (ev): -28.0148 -28.0148 -10.8251 -10.8251 -9.6853 -9.6853 -9.6807 -9.6807 -3.8286 -3.8286 5.6880 5.6880 6.5126 6.5126 6.6185 6.6185 9.5752 9.5752 9.6019 9.6019 9.6534 9.6534 9.8631 9.8631 k = 0.0288 0.0167 0.0471 ( 1941 PWs) bands (ev): -28.0149 -28.0149 -10.8244 -10.8244 -9.6835 -9.6835 -9.6805 -9.6805 -3.8376 -3.8376 5.7218 5.7218 6.5709 6.5709 6.6427 6.6427 9.5704 9.5704 9.5905 9.5905 9.6318 9.6318 9.7920 9.7920 k = 0.0216 0.0125 0.0353 ( 1937 PWs) bands (ev): -28.0150 -28.0150 -10.8238 -10.8238 -9.6821 -9.6821 -9.6804 -9.6804 -3.8447 -3.8447 5.7480 5.7480 6.6197 6.6197 6.6620 6.6620 9.5663 9.5663 9.5804 9.5804 9.6150 9.6150 9.7326 9.7326 k = 0.0144 0.0083 0.0236 ( 1937 PWs) bands (ev): -28.0151 -28.0151 -10.8234 -10.8234 -9.6810 -9.6810 -9.6803 -9.6803 -3.8498 -3.8498 5.7668 5.7668 6.6566 6.6566 6.6760 6.6760 9.5632 9.5632 9.5711 9.5711 9.6033 9.6033 9.6892 9.6892 k = 0.0072 0.0042 0.0118 ( 1917 PWs) bands (ev): -28.0151 -28.0151 -10.8231 -10.8231 -9.6804 -9.6804 -9.6802 -9.6802 -3.8529 -3.8529 5.7780 5.7780 6.6796 6.6796 6.6846 6.6846 9.5611 9.5611 9.5635 9.5635 9.5966 9.5966 9.6638 9.6638 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -28.0151 -28.0151 -10.8230 -10.8230 -9.6802 -9.6802 -9.6802 -9.6802 -3.8539 -3.8539 5.7817 5.7817 6.6875 6.6875 6.6875 6.6875 9.5604 9.5604 9.5604 9.5604 9.5944 9.5944 9.6556 9.6556 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -28.0151 -28.0151 -10.8230 -10.8230 -9.6802 -9.6802 -9.6802 -9.6802 -3.8539 -3.8539 5.7817 5.7817 6.6875 6.6875 6.6875 6.6875 9.5604 9.5604 9.5604 9.5604 9.5944 9.5944 9.6556 9.6556 k = 0.0116 0.0067 0.0047 ( 1917 PWs) bands (ev): -28.0151 -28.0151 -10.8231 -10.8231 -9.6804 -9.6804 -9.6802 -9.6802 -3.8529 -3.8529 5.7781 5.7781 6.6801 6.6801 6.6844 6.6844 9.5618 9.5618 9.5628 9.5628 9.5964 9.5964 9.6636 9.6636 k = 0.0233 0.0134 0.0095 ( 1938 PWs) bands (ev): -28.0151 -28.0151 -10.8234 -10.8234 -9.6810 -9.6810 -9.6802 -9.6802 -3.8499 -3.8499 5.7672 5.7672 6.6585 6.6585 6.6751 6.6751 9.5651 9.5651 9.5698 9.5698 9.6018 9.6018 9.6890 9.6890 k = 0.0349 0.0201 0.0142 ( 1947 PWs) bands (ev): -28.0150 -28.0150 -10.8238 -10.8238 -9.6821 -9.6821 -9.6803 -9.6803 -3.8450 -3.8450 5.7490 5.7490 6.6237 6.6237 6.6599 6.6599 9.5680 9.5680 9.5814 9.5814 9.6102 9.6102 9.7330 9.7330 k = 0.0465 0.0269 0.0190 ( 1947 PWs) bands (ev): -28.0149 -28.0149 -10.8243 -10.8243 -9.6836 -9.6836 -9.6804 -9.6804 -3.8380 -3.8380 5.7235 5.7235 6.5773 6.5773 6.6390 6.6390 9.5692 9.5692 9.5973 9.5973 9.6227 9.6227 9.7948 9.7948 k = 0.0581 0.0336 0.0237 ( 1947 PWs) bands (ev): -28.0149 -28.0149 -10.8250 -10.8250 -9.6854 -9.6854 -9.6805 -9.6805 -3.8292 -3.8292 5.6909 5.6909 6.5212 6.5212 6.6128 6.6128 9.5684 9.5684 9.6173 9.6173 9.6398 9.6398 9.8722 9.8722 k = 0.0698 0.0403 0.0285 ( 1947 PWs) bands (ev): -28.0148 -28.0148 -10.8259 -10.8259 -9.6877 -9.6877 -9.6806 -9.6806 -3.8184 -3.8184 5.6511 5.6511 6.4576 6.4576 6.5819 6.5819 9.5661 9.5661 9.6411 9.6411 9.6611 9.6611 9.9630 9.9630 k = 0.0814 0.0470 0.0332 ( 1947 PWs) bands (ev): -28.0146 -28.0146 -10.8269 -10.8269 -9.6903 -9.6903 -9.6807 -9.6807 -3.8058 -3.8058 5.6043 5.6043 6.3886 6.3886 6.5467 6.5467 9.5629 9.5629 9.6684 9.6684 9.6864 9.6864 10.0650 10.0650 k = 0.0930 0.0537 0.0380 ( 1953 PWs) bands (ev): -28.0145 -28.0145 -10.8281 -10.8281 -9.6933 -9.6933 -9.6809 -9.6809 -3.7914 -3.7914 5.5504 5.5504 6.3160 6.3160 6.5078 6.5078 9.5593 9.5593 9.6991 9.6991 9.7154 9.7154 10.1763 10.1763 k = 0.1047 0.0604 0.0427 ( 1959 PWs) bands (ev): -28.0143 -28.0143 -10.8294 -10.8294 -9.6966 -9.6966 -9.6811 -9.6811 -3.7752 -3.7752 5.4897 5.4897 6.2417 6.2417 6.4657 6.4657 9.5557 9.5557 9.7328 9.7328 9.7476 9.7476 10.2949 10.2949 k = 0.1163 0.0671 0.0475 ( 1958 PWs) bands (ev): -28.0142 -28.0142 -10.8308 -10.8308 -9.7002 -9.7002 -9.6813 -9.6813 -3.7574 -3.7574 5.4224 5.4224 6.1670 6.1670 6.4210 6.4210 9.5525 9.5525 9.7696 9.7696 9.7831 9.7831 10.4191 10.4191 k = 0.1279 0.0738 0.0522 ( 1952 PWs) bands (ev): -28.0140 -28.0140 -10.8324 -10.8324 -9.7041 -9.7041 -9.6815 -9.6815 -3.7379 -3.7379 5.3490 5.3490 6.0931 6.0931 6.3741 6.3741 9.5499 9.5499 9.8093 9.8093 9.8216 9.8216 10.5471 10.5471 k = 0.1395 0.0806 0.0570 ( 1952 PWs) bands (ev): -28.0138 -28.0138 -10.8341 -10.8341 -9.7083 -9.7083 -9.6817 -9.6817 -3.7170 -3.7170 5.2699 5.2699 6.0207 6.0207 6.3255 6.3255 9.5482 9.5482 9.8518 9.8518 9.8630 9.8630 10.6769 10.6769 k = 0.1512 0.0873 0.0617 ( 1946 PWs) bands (ev): -28.0136 -28.0136 -10.8359 -10.8359 -9.7127 -9.7127 -9.6819 -9.6819 -3.6946 -3.6946 5.1859 5.1859 5.9505 5.9505 6.2757 6.2757 9.5478 9.5478 9.8970 9.8970 9.9073 9.9073 10.8065 10.8065 k = 0.1628 0.0940 0.0665 ( 1946 PWs) bands (ev): -28.0134 -28.0134 -10.8377 -10.8377 -9.7173 -9.7173 -9.6822 -9.6822 -3.6709 -3.6709 5.0976 5.0976 5.8826 5.8826 6.2251 6.2251 9.5488 9.5488 9.9450 9.9450 9.9544 9.9544 10.9342 10.9342 k = 0.1744 0.1007 0.0712 ( 1946 PWs) bands (ev): -28.0131 -28.0131 -10.8397 -10.8397 -9.7221 -9.7221 -9.6825 -9.6825 -3.6459 -3.6459 5.0059 5.0059 5.8173 5.8173 6.1740 6.1740 9.5514 9.5514 9.9957 9.9957 10.0043 10.0043 11.0588 11.0588 k = 0.1860 0.1074 0.0760 ( 1943 PWs) bands (ev): -28.0129 -28.0129 -10.8418 -10.8418 -9.7270 -9.7270 -9.6827 -9.6827 -3.6198 -3.6198 4.9116 4.9116 5.7545 5.7545 6.1228 6.1228 9.5559 9.5559 10.0490 10.0490 10.0569 10.0569 11.1805 11.1805 k = 0.1977 0.1141 0.0807 ( 1943 PWs) bands (ev): -28.0126 -28.0126 -10.8440 -10.8440 -9.7320 -9.7320 -9.6830 -9.6830 -3.5927 -3.5927 4.8156 4.8156 5.6941 5.6941 6.0718 6.0718 9.5624 9.5624 10.1051 10.1051 10.1122 10.1122 11.3003 11.3003 k = 0.2093 0.1208 0.0854 ( 1949 PWs) bands (ev): -28.0124 -28.0124 -10.8462 -10.8462 -9.7371 -9.7371 -9.6833 -9.6833 -3.5647 -3.5647 4.7185 4.7185 5.6361 5.6361 6.0212 6.0212 9.5711 9.5711 10.1638 10.1638 10.1702 10.1702 11.4192 11.4192 k = 0.2209 0.1276 0.0902 ( 1949 PWs) bands (ev): -28.0121 -28.0121 -10.8484 -10.8484 -9.7423 -9.7423 -9.6836 -9.6836 -3.5360 -3.5360 4.6211 4.6211 5.5804 5.5804 5.9713 5.9713 9.5822 9.5822 10.2251 10.2251 10.2308 10.2308 11.5378 11.5378 k = 0.2326 0.1343 0.0949 ( 1949 PWs) bands (ev): -28.0119 -28.0119 -10.8507 -10.8507 -9.7475 -9.7475 -9.6839 -9.6839 -3.5066 -3.5066 4.5241 4.5241 5.5269 5.5269 5.9223 5.9223 9.5957 9.5957 10.2890 10.2890 10.2940 10.2940 11.6564 11.6564 k = 0.2442 0.1410 0.0997 ( 1949 PWs) bands (ev): -28.0116 -28.0116 -10.8531 -10.8531 -9.7527 -9.7527 -9.6842 -9.6842 -3.4767 -3.4767 4.4278 4.4278 5.4756 5.4756 5.8743 5.8743 9.6118 9.6118 10.3555 10.3555 10.3597 10.3597 11.7744 11.7744 k = 0.2558 0.1477 0.1044 ( 1949 PWs) bands (ev): -28.0113 -28.0113 -10.8554 -10.8554 -9.7579 -9.7579 -9.6845 -9.6845 -3.4465 -3.4465 4.3329 4.3329 5.4264 5.4264 5.8276 5.8276 9.6305 9.6305 10.4245 10.4245 10.4279 10.4279 11.8910 11.8910 k = 0.2674 0.1544 0.1092 ( 1949 PWs) bands (ev): -28.0111 -28.0111 -10.8578 -10.8578 -9.7630 -9.7630 -9.6848 -9.6848 -3.4161 -3.4161 4.2398 4.2398 5.3792 5.3792 5.7824 5.7824 9.6519 9.6519 10.4959 10.4959 10.4985 10.4985 12.0046 12.0046 k = 0.2791 0.1611 0.1139 ( 1961 PWs) bands (ev): -28.0108 -28.0108 -10.8601 -10.8601 -9.7680 -9.7680 -9.6851 -9.6851 -3.3857 -3.3857 4.1489 4.1489 5.3342 5.3342 5.7386 5.7386 9.6760 9.6760 10.5697 10.5697 10.5714 10.5714 12.1123 12.1123 k = 0.2907 0.1678 0.1187 ( 1964 PWs) bands (ev): -28.0106 -28.0106 -10.8624 -10.8624 -9.7730 -9.7730 -9.6854 -9.6854 -3.3554 -3.3554 4.0605 4.0605 5.2913 5.2913 5.6965 5.6965 9.7028 9.7028 10.6457 10.6457 10.6466 10.6466 12.2098 12.2098 k = 0.3023 0.1745 0.1234 ( 1949 PWs) bands (ev): -28.0103 -28.0103 -10.8647 -10.8647 -9.7778 -9.7778 -9.6857 -9.6857 -3.3254 -3.3254 3.9750 3.9750 5.2505 5.2505 5.6563 5.6563 9.7322 9.7322 10.7238 10.7238 10.7238 10.7238 12.2910 12.2910 k = 0.3140 0.1813 0.1282 ( 1946 PWs) bands (ev): -28.0101 -28.0101 -10.8670 -10.8670 -9.7824 -9.7824 -9.6860 -9.6860 -3.2958 -3.2958 3.8927 3.8927 5.2119 5.2119 5.6178 5.6178 9.7643 9.7643 10.8031 10.8031 10.8040 10.8040 12.3493 12.3493 k = 0.3256 0.1880 0.1329 ( 1940 PWs) bands (ev): -28.0098 -28.0098 -10.8692 -10.8692 -9.7868 -9.7868 -9.6863 -9.6863 -3.2669 -3.2669 3.8139 3.8139 5.1754 5.1754 5.5814 5.5814 9.7990 9.7990 10.8841 10.8841 10.8860 10.8860 12.3812 12.3812 k = 0.3372 0.1947 0.1377 ( 1940 PWs) bands (ev): -28.0096 -28.0096 -10.8713 -10.8713 -9.7911 -9.7911 -9.6865 -9.6865 -3.2388 -3.2388 3.7388 3.7388 5.1411 5.1411 5.5470 5.5470 9.8360 9.8360 10.9666 10.9666 10.9696 10.9696 12.3876 12.3876 k = 0.3488 0.2014 0.1424 ( 1940 PWs) bands (ev): -28.0094 -28.0094 -10.8733 -10.8733 -9.7952 -9.7952 -9.6868 -9.6868 -3.2116 -3.2116 3.6677 3.6677 5.1091 5.1091 5.5146 5.5146 9.8753 9.8753 11.0505 11.0505 11.0545 11.0545 12.3718 12.3718 k = 0.3605 0.2081 0.1472 ( 1952 PWs) bands (ev): -28.0092 -28.0092 -10.8752 -10.8752 -9.7990 -9.7990 -9.6870 -9.6870 -3.1856 -3.1856 3.6008 3.6008 5.0792 5.0792 5.4845 5.4845 9.9166 9.9166 11.1354 11.1354 11.1405 11.1405 12.3382 12.3382 k = 0.3721 0.2148 0.1519 ( 1952 PWs) bands (ev): -28.0090 -28.0090 -10.8770 -10.8770 -9.8025 -9.8025 -9.6872 -9.6872 -3.1609 -3.1609 3.5384 3.5384 5.0517 5.0517 5.4566 5.4566 9.9595 9.9595 11.2208 11.2208 11.2271 11.2271 12.2911 12.2911 k = 0.3837 0.2215 0.1567 ( 1949 PWs) bands (ev): -28.0088 -28.0088 -10.8788 -10.8788 -9.8058 -9.8058 -9.6874 -9.6874 -3.1377 -3.1377 3.4806 3.4806 5.0264 5.0264 5.4310 5.4310 10.0038 10.0038 11.3063 11.3063 11.3138 11.3138 12.2345 12.2345 k = 0.3953 0.2283 0.1614 ( 1943 PWs) bands (ev): -28.0086 -28.0086 -10.8803 -10.8803 -9.8089 -9.8089 -9.6876 -9.6876 -3.1161 -3.1161 3.4277 3.4277 5.0035 5.0035 5.4077 5.4077 10.0488 10.0488 11.3911 11.3911 11.4001 11.4001 12.1719 12.1719 k = 0.4070 0.2350 0.1661 ( 1937 PWs) bands (ev): -28.0084 -28.0084 -10.8818 -10.8818 -9.8116 -9.8116 -9.6878 -9.6878 -3.0964 -3.0964 3.3799 3.3799 4.9830 4.9830 5.3867 5.3867 10.0939 10.0939 11.4745 11.4745 11.4851 11.4851 12.1064 12.1064 k = 0.4186 0.2417 0.1709 ( 1937 PWs) bands (ev): -28.0083 -28.0083 -10.8830 -10.8830 -9.8141 -9.8141 -9.6880 -9.6880 -3.0785 -3.0785 3.3372 3.3372 4.9648 4.9648 5.3681 5.3681 10.1384 10.1384 11.5551 11.5551 11.5677 11.5677 12.0410 12.0410 k = 0.4302 0.2484 0.1756 ( 1943 PWs) bands (ev): -28.0082 -28.0082 -10.8842 -10.8842 -9.8162 -9.8162 -9.6881 -9.6881 -3.0628 -3.0628 3.2999 3.2999 4.9490 4.9490 5.3520 5.3520 10.1814 10.1814 11.6312 11.6312 11.6466 11.6466 11.9785 11.9785 k = 0.4419 0.2551 0.1804 ( 1943 PWs) bands (ev): -28.0081 -28.0081 -10.8851 -10.8851 -9.8180 -9.8180 -9.6882 -9.6882 -3.0493 -3.0493 3.2681 3.2681 4.9356 4.9356 5.3383 5.3383 10.2215 10.2215 11.6998 11.6998 11.7202 11.7202 11.9226 11.9226 k = 0.4535 0.2618 0.1851 ( 1943 PWs) bands (ev): -28.0080 -28.0080 -10.8859 -10.8859 -9.8195 -9.8195 -9.6883 -9.6883 -3.0380 -3.0380 3.2419 3.2419 4.9246 4.9246 5.3271 5.3271 10.2575 10.2575 11.7539 11.7539 11.7862 11.7862 11.8805 11.8805 k = 0.4651 0.2685 0.1899 ( 1931 PWs) bands (ev): -28.0079 -28.0079 -10.8866 -10.8866 -9.8207 -9.8207 -9.6884 -9.6884 -3.0292 -3.0292 3.2215 3.2215 4.9160 4.9160 5.3183 5.3183 10.2878 10.2878 11.7737 11.7737 11.8421 11.8421 11.8716 11.8716 k = 0.4767 0.2752 0.1946 ( 1937 PWs) bands (ev): -28.0079 -28.0079 -10.8870 -10.8870 -9.8215 -9.8215 -9.6885 -9.6885 -3.0229 -3.0229 3.2068 3.2068 4.9099 4.9099 5.3120 5.3120 10.3109 10.3109 11.7600 11.7600 11.8850 11.8850 11.8943 11.8943 k = 0.4884 0.2820 0.1994 ( 1946 PWs) bands (ev): -28.0079 -28.0079 -10.8873 -10.8873 -9.8220 -9.8220 -9.6885 -9.6885 -3.0190 -3.0190 3.1980 3.1980 4.9062 4.9062 5.3083 5.3083 10.3254 10.3254 11.7446 11.7446 11.9122 11.9122 11.9157 11.9157 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8222 -9.8222 -9.6885 -9.6885 -3.0177 -3.0177 3.1950 3.1950 4.9050 4.9050 5.3070 5.3070 10.3304 10.3304 11.7388 11.7388 11.9215 11.9215 11.9236 11.9236 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8222 -9.8222 -9.6885 -9.6885 -3.0177 -3.0177 3.1950 3.1950 4.9050 4.9050 5.3070 5.3070 10.3304 10.3304 11.7388 11.7388 11.9215 11.9215 11.9236 11.9236 k = 0.5042 0.2766 0.2109 ( 1946 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8221 -9.8221 -9.6886 -9.6886 -3.0180 -3.0180 3.1967 3.1967 4.9047 4.9047 5.3066 5.3066 10.3314 10.3314 11.7334 11.7334 11.9208 11.9208 11.9240 11.9240 k = 0.5083 0.2646 0.2177 ( 1944 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8220 -9.8220 -9.6890 -9.6890 -3.0190 -3.0190 3.2016 3.2016 4.9038 4.9038 5.3052 5.3052 10.3346 10.3346 11.7164 11.7164 11.9169 11.9169 11.9285 11.9285 k = 0.5125 0.2526 0.2245 ( 1948 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8217 -9.8217 -9.6896 -9.6896 -3.0205 -3.0205 3.2099 3.2099 4.9021 4.9021 5.3029 5.3029 10.3396 10.3396 11.6868 11.6868 11.9111 11.9111 11.9385 11.9385 k = 0.5167 0.2406 0.2313 ( 1950 PWs) bands (ev): -28.0078 -28.0078 -10.8875 -10.8875 -9.8214 -9.8214 -9.6904 -9.6904 -3.0227 -3.0227 3.2214 3.2214 4.8998 4.8998 5.2999 5.2999 10.3462 10.3462 11.6450 11.6450 11.9040 11.9040 11.9550 11.9550 k = 0.5208 0.2285 0.2381 ( 1956 PWs) bands (ev): -28.0077 -28.0077 -10.8875 -10.8875 -9.8209 -9.8209 -9.6915 -9.6915 -3.0255 -3.0255 3.2361 3.2361 4.8967 4.8967 5.2962 5.2962 10.3539 10.3539 11.5929 11.5929 11.8962 11.8962 11.9787 11.9787 k = 0.5250 0.2165 0.2449 ( 1957 PWs) bands (ev): -28.0077 -28.0077 -10.8875 -10.8875 -9.8203 -9.8203 -9.6927 -9.6927 -3.0288 -3.0288 3.2540 3.2540 4.8927 4.8927 5.2920 5.2920 10.3620 10.3620 11.5335 11.5335 11.8879 11.8879 12.0090 12.0090 k = 0.5292 0.2045 0.2518 ( 1957 PWs) bands (ev): -28.0076 -28.0076 -10.8876 -10.8876 -9.8197 -9.8197 -9.6942 -9.6942 -3.0326 -3.0326 3.2750 3.2750 4.8878 4.8878 5.2875 5.2875 10.3694 10.3694 11.4699 11.4699 11.8794 11.8794 12.0456 12.0456 k = 0.5333 0.1925 0.2586 ( 1960 PWs) bands (ev): -28.0075 -28.0075 -10.8876 -10.8876 -9.8189 -9.8189 -9.6959 -9.6959 -3.0370 -3.0370 3.2990 3.2990 4.8817 4.8817 5.2829 5.2829 10.3749 10.3749 11.4053 11.4053 11.8711 11.8711 12.0880 12.0880 k = 0.5375 0.1804 0.2654 ( 1958 PWs) bands (ev): -28.0074 -28.0074 -10.8877 -10.8877 -9.8181 -9.8181 -9.6978 -9.6978 -3.0419 -3.0419 3.3259 3.3259 4.8745 4.8745 5.2784 5.2784 10.3767 10.3767 11.3431 11.3431 11.8634 11.8634 12.1354 12.1354 k = 0.5417 0.1684 0.2722 ( 1966 PWs) bands (ev): -28.0074 -28.0074 -10.8878 -10.8878 -9.8171 -9.8171 -9.6998 -9.6998 -3.0471 -3.0471 3.3557 3.3557 4.8661 4.8661 5.2742 5.2742 10.3727 10.3727 11.2867 11.2867 11.8565 11.8565 12.1874 12.1874 k = 0.5458 0.1564 0.2790 ( 1964 PWs) bands (ev): -28.0073 -28.0073 -10.8879 -10.8879 -9.8161 -9.8161 -9.7020 -9.7020 -3.0528 -3.0528 3.3881 3.3881 4.8562 4.8562 5.2704 5.2704 10.3606 10.3606 11.2393 11.2393 11.8509 11.8509 12.2432 12.2432 k = 0.5500 0.1443 0.2858 ( 1958 PWs) bands (ev): -28.0072 -28.0072 -10.8880 -10.8880 -9.8150 -9.8150 -9.7043 -9.7043 -3.0589 -3.0589 3.4232 3.4232 4.8450 4.8450 5.2673 5.2673 10.3382 10.3382 11.2039 11.2039 11.8467 11.8467 12.3021 12.3021 k = 0.5542 0.1323 0.2926 ( 1960 PWs) bands (ev): -28.0071 -28.0071 -10.8881 -10.8881 -9.8138 -9.8138 -9.7067 -9.7067 -3.0652 -3.0652 3.4607 3.4607 4.8323 4.8323 5.2650 5.2650 10.3042 10.3042 11.1824 11.1824 11.8444 11.8444 12.3630 12.3630 k = 0.5583 0.1203 0.2994 ( 1961 PWs) bands (ev): -28.0070 -28.0070 -10.8882 -10.8882 -9.8126 -9.8126 -9.7093 -9.7093 -3.0719 -3.0719 3.5006 3.5006 4.8183 4.8183 5.2636 5.2636 10.2584 10.2584 11.1754 11.1754 11.8440 11.8440 12.4246 12.4246 k = 0.5625 0.1083 0.3062 ( 1966 PWs) bands (ev): -28.0068 -28.0068 -10.8884 -10.8884 -9.8112 -9.8112 -9.7119 -9.7119 -3.0787 -3.0787 3.5425 3.5425 4.8028 4.8028 5.2632 5.2632 10.2021 10.2021 11.1820 11.1820 11.8459 11.8459 12.4844 12.4844 k = 0.5667 0.0962 0.3130 ( 1956 PWs) bands (ev): -28.0067 -28.0067 -10.8885 -10.8885 -9.8099 -9.8099 -9.7145 -9.7145 -3.0858 -3.0858 3.5865 3.5865 4.7861 4.7861 5.2638 5.2638 10.1372 10.1372 11.2006 11.2006 11.8501 11.8501 12.5376 12.5376 k = 0.5708 0.0842 0.3198 ( 1956 PWs) bands (ev): -28.0066 -28.0066 -10.8887 -10.8887 -9.8085 -9.8085 -9.7172 -9.7172 -3.0929 -3.0929 3.6322 3.6322 4.7683 4.7683 5.2654 5.2654 10.0658 10.0658 11.2291 11.2291 11.8569 11.8569 12.5710 12.5710 k = 0.5750 0.0722 0.3266 ( 1954 PWs) bands (ev): -28.0065 -28.0065 -10.8889 -10.8889 -9.8070 -9.8070 -9.7199 -9.7199 -3.1002 -3.1002 3.6794 3.6794 4.7495 4.7495 5.2681 5.2681 9.9898 9.9898 11.2655 11.2655 11.8662 11.8662 12.5604 12.5604 k = 0.5792 0.0601 0.3334 ( 1952 PWs) bands (ev): -28.0064 -28.0064 -10.8890 -10.8890 -9.8056 -9.8056 -9.7226 -9.7226 -3.1076 -3.1076 3.7279 3.7279 4.7299 4.7299 5.2719 5.2719 9.9111 9.9111 11.3082 11.3082 11.8782 11.8782 12.5072 12.5072 k = 0.5833 0.0481 0.3402 ( 1948 PWs) bands (ev): -28.0063 -28.0063 -10.8892 -10.8892 -9.8041 -9.8041 -9.7252 -9.7252 -3.1149 -3.1149 3.7774 3.7774 4.7097 4.7097 5.2766 5.2766 9.8308 9.8308 11.3556 11.3556 11.8929 11.8929 12.4365 12.4365 k = 0.5875 0.0361 0.3470 ( 1950 PWs) bands (ev): -28.0062 -28.0062 -10.8894 -10.8894 -9.8027 -9.8027 -9.7277 -9.7277 -3.1223 -3.1223 3.8277 3.8277 4.6892 4.6892 5.2823 5.2823 9.7500 9.7500 11.4061 11.4061 11.9103 11.9103 12.3617 12.3617 k = 0.5917 0.0241 0.3538 ( 1952 PWs) bands (ev): -28.0061 -28.0061 -10.8896 -10.8896 -9.8013 -9.8013 -9.7302 -9.7302 -3.1296 -3.1296 3.8782 3.8782 4.6687 4.6687 5.2890 5.2890 9.6694 9.6694 11.4584 11.4584 11.9304 11.9304 12.2881 12.2881 k = 0.5958 0.0120 0.3606 ( 1945 PWs) bands (ev): -28.0060 -28.0060 -10.8897 -10.8897 -9.7999 -9.7999 -9.7325 -9.7325 -3.1368 -3.1368 3.9286 3.9286 4.6487 4.6487 5.2965 5.2965 9.5898 9.5898 11.5108 11.5108 11.9531 11.9531 12.2190 12.2190 k = 0.6000-0.0000 0.3674 ( 1943 PWs) bands (ev): -28.0059 -28.0059 -10.8899 -10.8899 -9.7986 -9.7986 -9.7346 -9.7346 -3.1440 -3.1440 3.9783 3.9783 4.6295 4.6295 5.3049 5.3049 9.5115 9.5115 11.5608 11.5608 11.9782 11.9782 12.1573 12.1573 k = 0.6042-0.0120 0.3742 ( 1940 PWs) bands (ev): -28.0058 -28.0058 -10.8900 -10.8900 -9.7974 -9.7974 -9.7365 -9.7365 -3.1510 -3.1510 4.0266 4.0266 4.6120 4.6120 5.3142 5.3142 9.4348 9.4348 11.6051 11.6051 12.0053 12.0053 12.1069 12.1069 k = 0.6083-0.0241 0.3810 ( 1940 PWs) bands (ev): -28.0057 -28.0057 -10.8901 -10.8901 -9.7963 -9.7963 -9.7382 -9.7382 -3.1579 -3.1579 4.0724 4.0724 4.5969 4.5969 5.3242 5.3242 9.3602 9.3602 11.6390 11.6390 12.0328 12.0328 12.0740 12.0740 k = 0.6125-0.0361 0.3878 ( 1936 PWs) bands (ev): -28.0056 -28.0056 -10.8902 -10.8902 -9.7953 -9.7953 -9.7396 -9.7396 -3.1646 -3.1646 4.1144 4.1144 4.5857 4.5857 5.3352 5.3352 9.2876 9.2876 11.6572 11.6572 12.0477 12.0477 12.0766 12.0766 k = 0.6167-0.0481 0.3946 ( 1934 PWs) bands (ev): -28.0056 -28.0056 -10.8903 -10.8903 -9.7945 -9.7945 -9.7407 -9.7407 -3.1712 -3.1712 4.1509 4.1509 4.5797 4.5797 5.3469 5.3469 9.2174 9.2174 11.6574 11.6574 12.0592 12.0592 12.1071 12.1071 k = 0.6208-0.0601 0.4014 ( 1936 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7938 -9.7938 -9.7416 -9.7416 -3.1777 -3.1777 4.1802 4.1802 4.5810 4.5810 5.3594 5.3594 9.1496 9.1496 11.6430 11.6430 12.0862 12.0862 12.1424 12.1424 k = 0.6250-0.0722 0.4082 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7932 -9.7932 -9.7421 -9.7421 -3.1840 -3.1840 4.2004 4.2004 4.5910 4.5910 5.3728 5.3728 9.0842 9.0842 11.6203 11.6203 12.1242 12.1242 12.1799 12.1799 k = 0.6250-0.0722 0.4082 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7932 -9.7932 -9.7421 -9.7421 -3.1840 -3.1840 4.2004 4.2004 4.5910 4.5910 5.3728 5.3728 9.0842 9.0842 11.6203 11.6203 12.1242 12.1242 12.1799 12.1799 k = 0.6181-0.0682 0.4196 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7931 -9.7931 -9.7422 -9.7422 -3.1839 -3.1839 4.2009 4.2009 4.5918 4.5918 5.3700 5.3700 9.0893 9.0893 11.6135 11.6135 12.0625 12.0625 12.2371 12.2371 k = 0.6111-0.0642 0.4309 ( 1934 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7929 -9.7929 -9.7425 -9.7425 -3.1837 -3.1837 4.2024 4.2024 4.5942 4.5942 5.3615 5.3615 9.1046 9.1046 11.5940 11.5940 11.9759 11.9759 12.3102 12.3102 k = 0.6042-0.0601 0.4423 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7926 -9.7926 -9.7430 -9.7430 -3.1832 -3.1832 4.2048 4.2048 4.5981 4.5981 5.3476 5.3476 9.1298 9.1298 11.5637 11.5637 11.8845 11.8845 12.3772 12.3772 k = 0.5972-0.0561 0.4536 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7921 -9.7921 -9.7437 -9.7437 -3.1827 -3.1827 4.2081 4.2081 4.6036 4.6036 5.3286 5.3286 9.1646 9.1646 11.5252 11.5252 11.7899 11.7899 12.4207 12.4208 k = 0.5903-0.0521 0.4649 ( 1932 PWs) bands (ev): -28.0055 -28.0055 -10.8905 -10.8905 -9.7915 -9.7915 -9.7446 -9.7446 -3.1819 -3.1819 4.2124 4.2124 4.6106 4.6106 5.3049 5.3049 9.2086 9.2086 11.4812 11.4812 11.6929 11.6929 12.4348 12.4348 k = 0.5833-0.0481 0.4763 ( 1935 PWs) bands (ev): -28.0055 -28.0055 -10.8905 -10.8905 -9.7907 -9.7907 -9.7456 -9.7456 -3.1811 -3.1811 4.2175 4.2175 4.6191 4.6191 5.2770 5.2770 9.2612 9.2612 11.4335 11.4335 11.5946 11.5946 12.4428 12.4428 k = 0.5764-0.0441 0.4876 ( 1935 PWs) bands (ev): -28.0054 -28.0054 -10.8906 -10.8906 -9.7899 -9.7899 -9.7468 -9.7468 -3.1801 -3.1801 4.2234 4.2234 4.6291 4.6291 5.2454 5.2454 9.3219 9.3219 11.3828 11.3828 11.4965 11.4965 12.4485 12.4485 k = 0.5694-0.0401 0.4990 ( 1943 PWs) bands (ev): -28.0054 -28.0054 -10.8906 -10.8906 -9.7889 -9.7889 -9.7482 -9.7482 -3.1791 -3.1791 4.2299 4.2299 4.6406 4.6406 5.2109 5.2109 9.3900 9.3900 11.3261 11.3261 11.4035 11.4035 12.4526 12.4526 k = 0.5625-0.0361 0.5103 ( 1941 PWs) bands (ev): -28.0054 -28.0054 -10.8907 -10.8907 -9.7878 -9.7878 -9.7496 -9.7496 -3.1780 -3.1780 4.2371 4.2371 4.6536 4.6536 5.1739 5.1739 9.4647 9.4647 11.2521 11.2521 11.3284 11.3284 12.4555 12.4555 k = 0.5556-0.0321 0.5217 ( 1937 PWs) bands (ev): -28.0054 -28.0054 -10.8908 -10.8908 -9.7866 -9.7866 -9.7512 -9.7512 -3.1769 -3.1769 4.2448 4.2448 4.6679 4.6679 5.1351 5.1351 9.5455 9.5455 11.1585 11.1585 11.2749 11.2749 12.4572 12.4572 k = 0.5486-0.0281 0.5330 ( 1935 PWs) bands (ev): -28.0054 -28.0054 -10.8908 -10.8908 -9.7854 -9.7854 -9.7528 -9.7528 -3.1757 -3.1757 4.2528 4.2528 4.6836 4.6836 5.0953 5.0953 9.6315 9.6315 11.0571 11.0571 11.2320 11.2320 12.4580 12.4580 k = 0.5417-0.0241 0.5443 ( 1935 PWs) bands (ev): -28.0054 -28.0054 -10.8909 -10.8909 -9.7841 -9.7841 -9.7545 -9.7545 -3.1746 -3.1746 4.2609 4.2609 4.7006 4.7006 5.0551 5.0551 9.7221 9.7221 10.9534 10.9534 11.1953 11.1953 12.4581 12.4581 k = 0.5347-0.0200 0.5557 ( 1935 PWs) bands (ev): -28.0053 -28.0053 -10.8910 -10.8910 -9.7828 -9.7828 -9.7561 -9.7561 -3.1736 -3.1736 4.2689 4.2689 4.7188 4.7188 5.0153 5.0153 9.8164 9.8164 10.8490 10.8490 11.1639 11.1639 12.4576 12.4576 k = 0.5278-0.0160 0.5670 ( 1937 PWs) bands (ev): -28.0053 -28.0053 -10.8910 -10.8910 -9.7816 -9.7816 -9.7577 -9.7577 -3.1727 -3.1727 4.2765 4.2765 4.7379 4.7379 4.9768 4.9768 9.9137 9.9137 10.7446 10.7446 11.1378 11.1378 12.4568 12.4568 k = 0.5208-0.0120 0.5784 ( 1935 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7805 -9.7805 -9.7591 -9.7591 -3.1719 -3.1719 4.2832 4.2832 4.7577 4.7577 4.9405 4.9405 10.0128 10.0128 10.6411 10.6411 11.1170 11.1170 12.4557 12.4557 k = 0.5139-0.0080 0.5897 ( 1943 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7795 -9.7795 -9.7602 -9.7602 -3.1713 -3.1713 4.2888 4.2888 4.7773 4.7773 4.9082 4.9082 10.1123 10.1123 10.5392 10.5392 11.1017 11.1017 12.4546 12.4546 k = 0.5069-0.0040 0.6010 ( 1952 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7789 -9.7789 -9.7610 -9.7610 -3.1709 -3.1709 4.2925 4.2925 4.7943 4.7943 4.8829 4.8829 10.2081 10.2081 10.4427 10.4427 11.0924 11.0924 12.4538 12.4538 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7786 -9.7786 -9.7613 -9.7613 -3.1708 -3.1708 4.2939 4.2939 4.8019 4.8019 4.8724 4.8724 10.2685 10.2685 10.3822 10.3822 11.0892 11.0892 12.4534 12.4534 k = 0.5000-0.0000 0.6124 ( 1964 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7786 -9.7786 -9.7613 -9.7613 -3.1708 -3.1708 4.2939 4.2939 4.8019 4.8019 4.8724 4.8724 10.2685 10.2685 10.3822 10.3822 11.0892 11.0892 12.4534 12.4534 k = 0.5000 0.0082 0.6007 ( 1948 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7790 -9.7790 -9.7609 -9.7609 -3.1705 -3.1705 4.2907 4.2907 4.7920 4.7920 4.8843 4.8843 10.2683 10.2683 10.3814 10.3814 11.0969 11.0969 12.4542 12.4542 k = 0.5000 0.0165 0.5890 ( 1946 PWs) bands (ev): -28.0053 -28.0053 -10.8911 -10.8911 -9.7799 -9.7799 -9.7598 -9.7598 -3.1696 -3.1696 4.2811 4.2811 4.7725 4.7725 4.9094 4.9094 10.2679 10.2679 10.3792 10.3792 11.1195 11.1195 12.4565 12.4565 k = 0.5000 0.0247 0.5774 ( 1944 PWs) bands (ev): -28.0053 -28.0053 -10.8910 -10.8910 -9.7813 -9.7813 -9.7581 -9.7581 -3.1680 -3.1680 4.2652 4.2652 4.7529 4.7529 4.9387 4.9387 10.2675 10.2675 10.3765 10.3765 11.1559 11.1559 12.4603 12.4603 k = 0.5000 0.0330 0.5657 ( 1944 PWs) bands (ev): -28.0054 -28.0054 -10.8910 -10.8910 -9.7830 -9.7830 -9.7561 -9.7561 -3.1659 -3.1659 4.2430 4.2430 4.7359 4.7359 4.9689 4.9689 10.2675 10.2675 10.3741 10.3741 11.2046 11.2046 12.4653 12.4653 k = 0.5000 0.0412 0.5541 ( 1946 PWs) bands (ev): -28.0054 -28.0054 -10.8909 -10.8909 -9.7848 -9.7848 -9.7539 -9.7539 -3.1632 -3.1632 4.2151 4.2151 4.7227 4.7227 4.9988 4.9988 10.2685 10.2685 10.3728 10.3728 11.2639 11.2639 12.4714 12.4714 k = 0.5000 0.0495 0.5424 ( 1944 PWs) bands (ev): -28.0055 -28.0055 -10.8907 -10.8907 -9.7867 -9.7867 -9.7514 -9.7514 -3.1600 -3.1600 4.1818 4.1818 4.7134 4.7134 5.0277 5.0277 10.2714 10.2714 10.3731 10.3731 11.3322 11.3322 12.4782 12.4782 k = 0.5000 0.0577 0.5307 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8906 -10.8906 -9.7886 -9.7886 -9.7488 -9.7488 -3.1562 -3.1562 4.1441 4.1441 4.7080 4.7080 5.0552 5.0552 10.2769 10.2769 10.3752 10.3752 11.4080 11.4080 12.4853 12.4853 k = 0.5000 0.0660 0.5191 ( 1944 PWs) bands (ev): -28.0056 -28.0056 -10.8905 -10.8905 -9.7906 -9.7906 -9.7461 -9.7461 -3.1519 -3.1519 4.1026 4.1026 4.7061 4.7061 5.0809 5.0809 10.2855 10.2855 10.3791 10.3791 11.4899 11.4899 12.4922 12.4922 k = 0.5000 0.0742 0.5074 ( 1948 PWs) bands (ev): -28.0057 -28.0057 -10.8903 -10.8903 -9.7925 -9.7925 -9.7434 -9.7434 -3.1472 -3.1472 4.0581 4.0581 4.7072 4.7072 5.1046 5.1046 10.2978 10.2978 10.3851 10.3851 11.5766 11.5766 12.4982 12.4982 k = 0.5000 0.0825 0.4957 ( 1946 PWs) bands (ev): -28.0058 -28.0058 -10.8901 -10.8901 -9.7945 -9.7945 -9.7406 -9.7406 -3.1420 -3.1420 4.0115 4.0115 4.7108 4.7108 5.1263 5.1263 10.3134 10.3134 10.3936 10.3936 11.6666 11.6666 12.5026 12.5026 k = 0.5000 0.0907 0.4841 ( 1946 PWs) bands (ev): -28.0059 -28.0059 -10.8899 -10.8899 -9.7964 -9.7964 -9.7377 -9.7377 -3.1364 -3.1364 3.9633 3.9633 4.7167 4.7167 5.1459 5.1459 10.3315 10.3315 10.4058 10.4058 11.7584 11.7584 12.5043 12.5044 k = 0.5000 0.0990 0.4724 ( 1944 PWs) bands (ev): -28.0060 -28.0060 -10.8898 -10.8898 -9.7982 -9.7982 -9.7348 -9.7348 -3.1305 -3.1305 3.9142 3.9142 4.7243 4.7243 5.1634 5.1634 10.3498 10.3498 10.4237 10.4237 11.8498 11.8498 12.5026 12.5026 k = 0.5000 0.1072 0.4607 ( 1950 PWs) bands (ev): -28.0061 -28.0061 -10.8896 -10.8896 -9.8001 -9.8001 -9.7318 -9.7318 -3.1243 -3.1243 3.8647 3.8647 4.7335 4.7335 5.1790 5.1790 10.3658 10.3658 10.4498 10.4498 11.9377 11.9377 12.4966 12.4966 k = 0.5000 0.1155 0.4491 ( 1950 PWs) bands (ev): -28.0062 -28.0062 -10.8894 -10.8894 -9.8018 -9.8018 -9.7289 -9.7289 -3.1179 -3.1179 3.8151 3.8151 4.7438 4.7438 5.1926 5.1926 10.3785 10.3785 10.4848 10.4848 12.0175 12.0175 12.4859 12.4860 k = 0.5000 0.1237 0.4374 ( 1946 PWs) bands (ev): -28.0063 -28.0063 -10.8892 -10.8892 -9.8036 -9.8036 -9.7259 -9.7259 -3.1113 -3.1113 3.7659 3.7659 4.7550 4.7550 5.2046 5.2046 10.3885 10.3885 10.5280 10.5280 12.0824 12.0824 12.4696 12.4696 k = 0.5000 0.1320 0.4257 ( 1958 PWs) bands (ev): -28.0064 -28.0064 -10.8890 -10.8890 -9.8052 -9.8052 -9.7230 -9.7230 -3.1045 -3.1045 3.7173 3.7173 4.7669 4.7669 5.2150 5.2150 10.3964 10.3964 10.5780 10.5780 12.1257 12.1257 12.4458 12.4458 k = 0.5000 0.1402 0.4141 ( 1954 PWs) bands (ev): -28.0065 -28.0065 -10.8888 -10.8888 -9.8068 -9.8068 -9.7201 -9.7201 -3.0977 -3.0977 3.6698 3.6698 4.7792 4.7792 5.2240 5.2240 10.4027 10.4027 10.6340 10.6340 12.1453 12.1453 12.4147 12.4147 k = 0.5000 0.1485 0.4024 ( 1954 PWs) bands (ev): -28.0066 -28.0066 -10.8887 -10.8887 -9.8084 -9.8084 -9.7172 -9.7172 -3.0908 -3.0908 3.6235 3.6235 4.7917 4.7917 5.2320 5.2320 10.4075 10.4075 10.6952 10.6952 12.1458 12.1458 12.3773 12.3773 k = 0.5000 0.1567 0.3908 ( 1960 PWs) bands (ev): -28.0067 -28.0067 -10.8885 -10.8885 -9.8099 -9.8099 -9.7144 -9.7144 -3.0840 -3.0840 3.5788 3.5788 4.8042 4.8042 5.2391 5.2391 10.4108 10.4108 10.7612 10.7612 12.1341 12.1341 12.3351 12.3351 k = 0.5000 0.1650 0.3791 ( 1958 PWs) bands (ev): -28.0069 -28.0069 -10.8884 -10.8884 -9.8113 -9.8113 -9.7117 -9.7117 -3.0772 -3.0772 3.5357 3.5357 4.8165 4.8165 5.2454 5.2454 10.4126 10.4126 10.8313 10.8313 12.1155 12.1155 12.2900 12.2900 k = 0.5000 0.1732 0.3674 ( 1958 PWs) bands (ev): -28.0070 -28.0070 -10.8882 -10.8882 -9.8126 -9.8126 -9.7090 -9.7090 -3.0706 -3.0706 3.4945 3.4945 4.8283 4.8283 5.2513 5.2513 10.4128 10.4128 10.9050 10.9050 12.0934 12.0934 12.2437 12.2437 k = 0.5000 0.1815 0.3558 ( 1958 PWs) bands (ev): -28.0071 -28.0071 -10.8881 -10.8881 -9.8139 -9.8139 -9.7065 -9.7065 -3.0642 -3.0642 3.4555 3.4555 4.8395 4.8395 5.2568 5.2568 10.4112 10.4112 10.9816 10.9816 12.0699 12.0699 12.1978 12.1978 k = 0.5000 0.1897 0.3441 ( 1958 PWs) bands (ev): -28.0072 -28.0072 -10.8880 -10.8880 -9.8151 -9.8151 -9.7041 -9.7041 -3.0580 -3.0580 3.4187 3.4187 4.8500 4.8500 5.2622 5.2622 10.4079 10.4079 11.0605 11.0605 12.0462 12.0462 12.1538 12.1538 k = 0.5000 0.1979 0.3324 ( 1954 PWs) bands (ev): -28.0073 -28.0073 -10.8879 -10.8879 -9.8162 -9.8162 -9.7018 -9.7018 -3.0521 -3.0521 3.3843 3.3843 4.8596 4.8596 5.2674 5.2674 10.4031 10.4031 11.1408 11.1408 12.0231 12.0231 12.1128 12.1128 k = 0.5000 0.2062 0.3208 ( 1956 PWs) bands (ev): -28.0074 -28.0074 -10.8878 -10.8878 -9.8172 -9.8172 -9.6996 -9.6996 -3.0465 -3.0465 3.3525 3.3525 4.8683 4.8683 5.2726 5.2726 10.3967 10.3967 11.2217 11.2217 12.0011 12.0011 12.0756 12.0756 k = 0.5000 0.2144 0.3091 ( 1954 PWs) bands (ev): -28.0075 -28.0075 -10.8877 -10.8877 -9.8181 -9.8181 -9.6976 -9.6976 -3.0414 -3.0414 3.3233 3.3233 4.8760 4.8760 5.2777 5.2777 10.3891 10.3891 11.3022 11.3022 11.9806 11.9806 12.0426 12.0426 k = 0.5000 0.2227 0.2974 ( 1952 PWs) bands (ev): -28.0075 -28.0075 -10.8876 -10.8876 -9.8190 -9.8190 -9.6958 -9.6958 -3.0366 -3.0366 3.2969 3.2969 4.8827 4.8827 5.2827 5.2827 10.3806 10.3806 11.3810 11.3810 11.9622 11.9622 12.0141 12.0141 k = 0.5000 0.2309 0.2858 ( 1950 PWs) bands (ev): -28.0076 -28.0076 -10.8876 -10.8876 -9.8197 -9.8197 -9.6941 -9.6941 -3.0323 -3.0323 3.2734 3.2734 4.8883 4.8883 5.2876 5.2876 10.3716 10.3716 11.4567 11.4567 11.9461 11.9461 11.9902 11.9902 k = 0.5000 0.2392 0.2741 ( 1952 PWs) bands (ev): -28.0077 -28.0077 -10.8875 -10.8875 -9.8204 -9.8204 -9.6926 -9.6926 -3.0286 -3.0286 3.2528 3.2528 4.8931 4.8931 5.2922 5.2922 10.3625 10.3625 11.5273 11.5273 11.9329 11.9329 11.9706 11.9706 k = 0.5000 0.2474 0.2624 ( 1954 PWs) bands (ev): -28.0077 -28.0077 -10.8875 -10.8875 -9.8209 -9.8209 -9.6914 -9.6914 -3.0253 -3.0253 3.2353 3.2353 4.8969 4.8969 5.2964 5.2964 10.3538 10.3538 11.5909 11.5909 11.9232 11.9232 11.9548 11.9548 k = 0.5000 0.2557 0.2508 ( 1956 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8214 -9.8214 -9.6904 -9.6904 -3.0226 -3.0226 3.2209 3.2209 4.8999 4.8999 5.3000 5.3000 10.3460 10.3460 11.6450 11.6450 11.9176 11.9176 11.9426 11.9426 k = 0.5000 0.2639 0.2391 ( 1950 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8217 -9.8217 -9.6896 -9.6896 -3.0205 -3.0205 3.2096 3.2096 4.9022 4.9022 5.3030 5.3030 10.3395 10.3395 11.6874 11.6874 11.9162 11.9162 11.9335 11.9335 k = 0.5000 0.2722 0.2275 ( 1944 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8220 -9.8220 -9.6890 -9.6890 -3.0190 -3.0190 3.2015 3.2015 4.9038 4.9038 5.3052 5.3052 10.3345 10.3345 11.7168 11.7168 11.9181 11.9181 11.9273 11.9273 k = 0.5000 0.2804 0.2158 ( 1946 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8221 -9.8221 -9.6886 -9.6886 -3.0180 -3.0180 3.1966 3.1966 4.9047 4.9047 5.3066 5.3066 10.3314 10.3314 11.7335 11.7335 11.9209 11.9209 11.9240 11.9240 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8222 -9.8222 -9.6885 -9.6885 -3.0177 -3.0177 3.1950 3.1950 4.9050 4.9050 5.3070 5.3070 10.3304 10.3304 11.7388 11.7388 11.9215 11.9215 11.9236 11.9236 k = 0.5000 0.2887 0.2041 ( 1946 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8222 -9.8222 -9.6885 -9.6885 -3.0177 -3.0177 3.1950 3.1950 4.9050 4.9050 5.3070 5.3070 10.3304 10.3304 11.7388 11.7388 11.9215 11.9215 11.9236 11.9236 k = 0.4958 0.2863 0.2177 ( 1946 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8221 -9.8221 -9.6886 -9.6886 -3.0180 -3.0180 3.1967 3.1967 4.9047 4.9047 5.3066 5.3066 10.3314 10.3314 11.7334 11.7334 11.9208 11.9208 11.9240 11.9240 k = 0.4917 0.2839 0.2313 ( 1944 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8220 -9.8220 -9.6890 -9.6890 -3.0190 -3.0190 3.2016 3.2016 4.9038 4.9038 5.3052 5.3052 10.3346 10.3346 11.7164 11.7164 11.9169 11.9169 11.9285 11.9285 k = 0.4875 0.2815 0.2449 ( 1948 PWs) bands (ev): -28.0078 -28.0078 -10.8874 -10.8874 -9.8217 -9.8217 -9.6896 -9.6896 -3.0205 -3.0205 3.2099 3.2099 4.9021 4.9021 5.3029 5.3029 10.3396 10.3396 11.6868 11.6868 11.9111 11.9111 11.9385 11.9385 k = 0.4833 0.2791 0.2586 ( 1950 PWs) bands (ev): -28.0078 -28.0078 -10.8875 -10.8875 -9.8214 -9.8214 -9.6904 -9.6904 -3.0227 -3.0227 3.2214 3.2214 4.8998 4.8998 5.2999 5.2999 10.3462 10.3462 11.6450 11.6450 11.9040 11.9040 11.9550 11.9550 k = 0.4792 0.2766 0.2722 ( 1956 PWs) bands (ev): -28.0077 -28.0077 -10.8875 -10.8875 -9.8209 -9.8209 -9.6915 -9.6915 -3.0255 -3.0255 3.2361 3.2361 4.8967 4.8967 5.2962 5.2962 10.3539 10.3539 11.5929 11.5929 11.8962 11.8962 11.9787 11.9787 k = 0.4750 0.2742 0.2858 ( 1957 PWs) bands (ev): -28.0077 -28.0077 -10.8875 -10.8875 -9.8203 -9.8203 -9.6927 -9.6927 -3.0288 -3.0288 3.2540 3.2540 4.8927 4.8927 5.2920 5.2920 10.3620 10.3620 11.5335 11.5335 11.8879 11.8879 12.0090 12.0090 k = 0.4708 0.2718 0.2994 ( 1957 PWs) bands (ev): -28.0076 -28.0076 -10.8876 -10.8876 -9.8197 -9.8197 -9.6942 -9.6942 -3.0326 -3.0326 3.2750 3.2750 4.8878 4.8878 5.2875 5.2875 10.3694 10.3694 11.4699 11.4699 11.8794 11.8794 12.0456 12.0456 k = 0.4667 0.2694 0.3130 ( 1960 PWs) bands (ev): -28.0075 -28.0075 -10.8876 -10.8876 -9.8189 -9.8189 -9.6959 -9.6959 -3.0370 -3.0370 3.2990 3.2990 4.8817 4.8817 5.2829 5.2829 10.3749 10.3749 11.4053 11.4053 11.8711 11.8711 12.0880 12.0880 k = 0.4625 0.2670 0.3266 ( 1958 PWs) bands (ev): -28.0074 -28.0074 -10.8877 -10.8877 -9.8181 -9.8181 -9.6978 -9.6978 -3.0419 -3.0419 3.3259 3.3259 4.8745 4.8745 5.2784 5.2784 10.3767 10.3767 11.3431 11.3431 11.8634 11.8634 12.1354 12.1354 k = 0.4583 0.2646 0.3402 ( 1966 PWs) bands (ev): -28.0074 -28.0074 -10.8878 -10.8878 -9.8171 -9.8171 -9.6998 -9.6998 -3.0471 -3.0471 3.3557 3.3557 4.8661 4.8661 5.2742 5.2742 10.3727 10.3727 11.2867 11.2867 11.8565 11.8565 12.1874 12.1874 k = 0.4542 0.2622 0.3538 ( 1964 PWs) bands (ev): -28.0073 -28.0073 -10.8879 -10.8879 -9.8161 -9.8161 -9.7020 -9.7020 -3.0528 -3.0528 3.3881 3.3881 4.8562 4.8562 5.2704 5.2704 10.3606 10.3606 11.2393 11.2393 11.8509 11.8509 12.2432 12.2432 k = 0.4500 0.2598 0.3674 ( 1958 PWs) bands (ev): -28.0072 -28.0072 -10.8880 -10.8880 -9.8150 -9.8150 -9.7043 -9.7043 -3.0589 -3.0589 3.4232 3.4232 4.8450 4.8450 5.2673 5.2673 10.3382 10.3382 11.2039 11.2039 11.8467 11.8467 12.3021 12.3021 k = 0.4458 0.2574 0.3810 ( 1960 PWs) bands (ev): -28.0071 -28.0071 -10.8881 -10.8881 -9.8138 -9.8138 -9.7067 -9.7067 -3.0652 -3.0652 3.4607 3.4607 4.8323 4.8323 5.2650 5.2650 10.3042 10.3042 11.1824 11.1824 11.8444 11.8444 12.3630 12.3630 k = 0.4417 0.2550 0.3946 ( 1961 PWs) bands (ev): -28.0070 -28.0070 -10.8882 -10.8882 -9.8126 -9.8126 -9.7093 -9.7093 -3.0719 -3.0719 3.5006 3.5006 4.8183 4.8183 5.2636 5.2636 10.2584 10.2584 11.1754 11.1754 11.8440 11.8440 12.4246 12.4246 k = 0.4375 0.2526 0.4082 ( 1966 PWs) bands (ev): -28.0068 -28.0068 -10.8884 -10.8884 -9.8112 -9.8112 -9.7119 -9.7119 -3.0787 -3.0787 3.5425 3.5425 4.8028 4.8028 5.2632 5.2632 10.2021 10.2021 11.1820 11.1820 11.8459 11.8459 12.4844 12.4844 k = 0.4333 0.2502 0.4219 ( 1956 PWs) bands (ev): -28.0067 -28.0067 -10.8885 -10.8885 -9.8099 -9.8099 -9.7145 -9.7145 -3.0858 -3.0858 3.5865 3.5865 4.7861 4.7861 5.2638 5.2638 10.1372 10.1372 11.2006 11.2006 11.8501 11.8501 12.5376 12.5376 k = 0.4292 0.2478 0.4355 ( 1956 PWs) bands (ev): -28.0066 -28.0066 -10.8887 -10.8887 -9.8085 -9.8085 -9.7172 -9.7172 -3.0929 -3.0929 3.6322 3.6322 4.7683 4.7683 5.2654 5.2654 10.0658 10.0658 11.2291 11.2291 11.8569 11.8569 12.5710 12.5710 k = 0.4250 0.2454 0.4491 ( 1954 PWs) bands (ev): -28.0065 -28.0065 -10.8889 -10.8889 -9.8070 -9.8070 -9.7199 -9.7199 -3.1002 -3.1002 3.6794 3.6794 4.7495 4.7495 5.2681 5.2681 9.9898 9.9898 11.2655 11.2655 11.8662 11.8662 12.5604 12.5604 k = 0.4208 0.2430 0.4627 ( 1952 PWs) bands (ev): -28.0064 -28.0064 -10.8890 -10.8890 -9.8056 -9.8056 -9.7226 -9.7226 -3.1076 -3.1076 3.7279 3.7279 4.7299 4.7299 5.2719 5.2719 9.9111 9.9111 11.3082 11.3082 11.8782 11.8782 12.5072 12.5072 k = 0.4167 0.2406 0.4763 ( 1948 PWs) bands (ev): -28.0063 -28.0063 -10.8892 -10.8892 -9.8041 -9.8041 -9.7252 -9.7252 -3.1149 -3.1149 3.7774 3.7774 4.7097 4.7097 5.2766 5.2766 9.8308 9.8308 11.3556 11.3556 11.8929 11.8929 12.4365 12.4365 k = 0.4125 0.2382 0.4899 ( 1950 PWs) bands (ev): -28.0062 -28.0062 -10.8894 -10.8894 -9.8027 -9.8027 -9.7277 -9.7277 -3.1223 -3.1223 3.8277 3.8277 4.6892 4.6892 5.2823 5.2823 9.7500 9.7500 11.4061 11.4061 11.9103 11.9103 12.3617 12.3617 k = 0.4083 0.2358 0.5035 ( 1952 PWs) bands (ev): -28.0061 -28.0061 -10.8896 -10.8896 -9.8013 -9.8013 -9.7302 -9.7302 -3.1296 -3.1296 3.8782 3.8782 4.6687 4.6687 5.2890 5.2890 9.6694 9.6694 11.4584 11.4584 11.9304 11.9304 12.2881 12.2881 k = 0.4042 0.2333 0.5171 ( 1945 PWs) bands (ev): -28.0060 -28.0060 -10.8897 -10.8897 -9.7999 -9.7999 -9.7325 -9.7325 -3.1368 -3.1368 3.9286 3.9286 4.6487 4.6487 5.2965 5.2965 9.5898 9.5898 11.5108 11.5108 11.9531 11.9531 12.2190 12.2190 k = 0.4000 0.2309 0.5307 ( 1943 PWs) bands (ev): -28.0059 -28.0059 -10.8899 -10.8899 -9.7986 -9.7986 -9.7346 -9.7346 -3.1440 -3.1440 3.9783 3.9783 4.6295 4.6295 5.3049 5.3049 9.5115 9.5115 11.5608 11.5608 11.9782 11.9782 12.1573 12.1573 k = 0.3958 0.2285 0.5443 ( 1940 PWs) bands (ev): -28.0058 -28.0058 -10.8900 -10.8900 -9.7974 -9.7974 -9.7365 -9.7365 -3.1510 -3.1510 4.0266 4.0266 4.6120 4.6120 5.3142 5.3142 9.4348 9.4348 11.6051 11.6051 12.0053 12.0054 12.1069 12.1069 k = 0.3917 0.2261 0.5579 ( 1940 PWs) bands (ev): -28.0057 -28.0057 -10.8901 -10.8901 -9.7963 -9.7963 -9.7382 -9.7382 -3.1579 -3.1579 4.0724 4.0724 4.5969 4.5969 5.3242 5.3242 9.3602 9.3602 11.6390 11.6390 12.0328 12.0328 12.0740 12.0740 k = 0.3875 0.2237 0.5715 ( 1936 PWs) bands (ev): -28.0056 -28.0056 -10.8902 -10.8902 -9.7953 -9.7953 -9.7396 -9.7396 -3.1646 -3.1646 4.1144 4.1144 4.5857 4.5857 5.3352 5.3352 9.2876 9.2876 11.6572 11.6572 12.0477 12.0477 12.0766 12.0766 k = 0.3833 0.2213 0.5852 ( 1934 PWs) bands (ev): -28.0056 -28.0056 -10.8903 -10.8903 -9.7945 -9.7945 -9.7407 -9.7407 -3.1712 -3.1712 4.1509 4.1509 4.5797 4.5797 5.3469 5.3469 9.2174 9.2174 11.6574 11.6574 12.0592 12.0592 12.1071 12.1071 k = 0.3792 0.2189 0.5988 ( 1936 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7938 -9.7938 -9.7416 -9.7416 -3.1777 -3.1777 4.1802 4.1802 4.5810 4.5810 5.3594 5.3594 9.1496 9.1496 11.6430 11.6430 12.0862 12.0862 12.1424 12.1424 k = 0.3750 0.2165 0.6124 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7932 -9.7932 -9.7421 -9.7421 -3.1840 -3.1840 4.2004 4.2004 4.5910 4.5910 5.3728 5.3728 9.0842 9.0842 11.6203 11.6203 12.1242 12.1242 12.1799 12.1799 k = 0.6250-0.0722 0.4082 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8904 -10.8904 -9.7932 -9.7932 -9.7421 -9.7421 -3.1840 -3.1840 4.2004 4.2004 4.5910 4.5910 5.3728 5.3728 9.0842 9.0842 11.6203 11.6203 12.1242 12.1242 12.1799 12.1799 k = 0.6181-0.0842 0.4082 ( 1938 PWs) bands (ev): -28.0055 -28.0055 -10.8903 -10.8903 -9.7925 -9.7925 -9.7427 -9.7427 -3.1946 -3.1946 4.2218 4.2218 4.6216 4.6216 5.3964 5.3964 8.9788 8.9788 11.5728 11.5728 12.1913 12.1913 12.2417 12.2417 k = 0.6111-0.0962 0.4082 ( 1938 PWs) bands (ev): -28.0054 -28.0054 -10.8902 -10.8902 -9.7918 -9.7918 -9.7430 -9.7430 -3.2054 -3.2054 4.2346 4.2346 4.6636 4.6636 5.4213 5.4213 8.8764 8.8764 11.5142 11.5142 12.1982 12.1982 12.2607 12.2607 k = 0.6042-0.1083 0.4082 ( 1934 PWs) bands (ev): -28.0054 -28.0054 -10.8901 -10.8901 -9.7913 -9.7913 -9.7431 -9.7431 -3.2162 -3.2162 4.2403 4.2403 4.7149 4.7149 5.4474 5.4474 8.7770 8.7770 11.4461 11.4461 12.1038 12.1038 12.3214 12.3214 k = 0.5972-0.1203 0.4082 ( 1938 PWs) bands (ev): -28.0054 -28.0054 -10.8900 -10.8900 -9.7909 -9.7909 -9.7430 -9.7430 -3.2270 -3.2270 4.2410 4.2410 4.7730 4.7730 5.4746 5.4746 8.6806 8.6806 11.3710 11.3710 12.0118 12.0118 12.3804 12.3804 k = 0.5903-0.1323 0.4082 ( 1942 PWs) bands (ev): -28.0053 -28.0053 -10.8899 -10.8899 -9.7907 -9.7907 -9.7427 -9.7427 -3.2377 -3.2377 4.2384 4.2384 4.8353 4.8353 5.5028 5.5028 8.5873 8.5873 11.2911 11.2911 11.9243 11.9243 12.4360 12.4360 k = 0.5833-0.1443 0.4082 ( 1948 PWs) bands (ev): -28.0053 -28.0053 -10.8897 -10.8897 -9.7905 -9.7905 -9.7422 -9.7422 -3.2480 -3.2480 4.2337 4.2337 4.8998 4.8998 5.5322 5.5322 8.4971 8.4971 11.2087 11.2087 11.8419 11.8419 12.4879 12.4879 k = 0.5764-0.1564 0.4082 ( 1948 PWs) bands (ev): -28.0053 -28.0053 -10.8896 -10.8896 -9.7905 -9.7905 -9.7416 -9.7416 -3.2580 -3.2580 4.2280 4.2280 4.9646 4.9646 5.5626 5.5626 8.4103 8.4103 11.1261 11.1261 11.7649 11.7649 12.5359 12.5359 k = 0.5694-0.1684 0.4082 ( 1948 PWs) bands (ev): -28.0053 -28.0053 -10.8895 -10.8895 -9.7906 -9.7906 -9.7409 -9.7409 -3.2674 -3.2674 4.2217 4.2217 5.0280 5.0280 5.5942 5.5942 8.3271 8.3271 11.0450 11.0450 11.6935 11.6935 12.5798 12.5798 k = 0.5625-0.1804 0.4082 ( 1948 PWs) bands (ev): -28.0053 -28.0053 -10.8893 -10.8893 -9.7907 -9.7907 -9.7401 -9.7401 -3.2763 -3.2763 4.2154 4.2154 5.0886 5.0886 5.6268 5.6268 8.2479 8.2479 10.9672 10.9672 11.6279 11.6279 12.6196 12.6196 k = 0.5556-0.1925 0.4082 ( 1968 PWs) bands (ev): -28.0053 -28.0053 -10.8892 -10.8892 -9.7909 -9.7909 -9.7393 -9.7393 -3.2845 -3.2845 4.2092 4.2092 5.1451 5.1451 5.6604 5.6604 8.1731 8.1731 10.8941 10.8941 11.5685 11.5685 12.6553 12.6553 k = 0.5486-0.2045 0.4082 ( 1958 PWs) bands (ev): -28.0053 -28.0053 -10.8891 -10.8891 -9.7912 -9.7912 -9.7385 -9.7385 -3.2919 -3.2919 4.2035 4.2035 5.1962 5.1962 5.6946 5.6946 8.1034 8.1034 10.8270 10.8270 11.5155 11.5155 12.6867 12.6867 k = 0.5417-0.2165 0.4082 ( 1970 PWs) bands (ev): -28.0053 -28.0053 -10.8890 -10.8890 -9.7914 -9.7914 -9.7378 -9.7378 -3.2984 -3.2984 4.1984 4.1984 5.2410 5.2410 5.7287 5.7287 8.0396 8.0396 10.7668 10.7668 11.4691 11.4691 12.7139 12.7139 k = 0.5347-0.2285 0.4082 ( 1972 PWs) bands (ev): -28.0053 -28.0053 -10.8889 -10.8889 -9.7916 -9.7916 -9.7371 -9.7371 -3.3041 -3.3041 4.1939 4.1939 5.2790 5.2790 5.7615 5.7615 7.9827 7.9827 10.7145 10.7145 11.4295 11.4295 12.7369 12.7369 k = 0.5278-0.2406 0.4082 ( 1962 PWs) bands (ev): -28.0052 -28.0052 -10.8888 -10.8888 -9.7918 -9.7918 -9.7365 -9.7365 -3.3088 -3.3088 4.1902 4.1902 5.3100 5.3100 5.7917 5.7917 7.9338 7.9338 10.6707 10.6707 11.3969 11.3969 12.7557 12.7557 k = 0.5208-0.2526 0.4082 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8887 -10.8887 -9.7920 -9.7920 -9.7360 -9.7360 -3.3125 -3.3125 4.1872 4.1872 5.3338 5.3338 5.8177 5.8177 7.8941 7.8941 10.6361 10.6361 11.3713 11.3713 12.7702 12.7702 k = 0.5139-0.2646 0.4082 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8887 -10.8887 -9.7921 -9.7921 -9.7356 -9.7356 -3.3151 -3.3151 4.1850 4.1850 5.3506 5.3506 5.8377 5.8377 7.8647 7.8647 10.6110 10.6110 11.3529 11.3529 12.7806 12.7806 k = 0.5069-0.2766 0.4082 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8886 -10.8886 -9.7922 -9.7922 -9.7354 -9.7354 -3.3168 -3.3168 4.1838 4.1838 5.3606 5.3606 5.8504 5.8504 7.8466 7.8466 10.5959 10.5959 11.3419 11.3419 12.7868 12.7868 k = 0.5000-0.2887 0.4082 ( 1964 PWs) bands (ev): -28.0052 -28.0052 -10.8886 -10.8886 -9.7922 -9.7922 -9.7353 -9.7353 -3.3173 -3.3173 4.1833 4.1833 5.3640 5.3640 5.8547 5.8547 7.8405 7.8405 10.5908 10.5908 11.3382 11.3382 12.7888 12.7888 Writing output data file SrTe.save init_run : 0.17s CPU 0.34s WALL ( 1 calls) electrons : 42.10s CPU 43.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 42.09s CPU 43.19s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 328 calls) cegterg : 39.38s CPU 40.24s WALL ( 466 calls) Called by sum_band: Called by *egterg: h_psi : 19.37s CPU 19.91s WALL ( 7419 calls) s_psi : 0.99s CPU 0.93s WALL ( 7419 calls) g_psi : 0.05s CPU 0.06s WALL ( 6625 calls) cdiaghg : 17.46s CPU 17.81s WALL ( 6953 calls) cegterg:over : 1.14s CPU 1.23s WALL ( 6625 calls) cegterg:upda : 0.87s CPU 0.94s WALL ( 6625 calls) cegterg:last : 0.58s CPU 0.58s WALL ( 1409 calls) cdiaghg:chol : 0.92s CPU 0.92s WALL ( 6953 calls) cdiaghg:inve : 0.27s CPU 0.28s WALL ( 6953 calls) cdiaghg:para : 1.00s CPU 1.19s WALL ( 13906 calls) Called by h_psi: h_psi:vloc : 17.29s CPU 17.80s WALL ( 7419 calls) h_psi:vnl : 2.04s CPU 2.08s WALL ( 7419 calls) add_vuspsi : 1.15s CPU 1.18s WALL ( 7419 calls) General routines calbec : 0.88s CPU 0.88s WALL ( 7419 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 15.98s CPU 16.55s WALL ( 383316 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.07s WALL ( 656 calls) Parallel routines fft_scatter : 8.00s CPU 8.30s WALL ( 383339 calls) PWSCF : 0m48.80s CPU 1m 0.23s WALL This run was terminated on: 21:17:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=