Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:37 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: ./BaSe.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 28 22 6 612 420 66 Max 29 23 7 616 432 69 Sum 1039 817 241 22123 15353 2445 bravais-lattice index = 14 lattice parameter (alat) = 8.8192 a.u. unit-cell volume = 485.0297 (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 = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.819171 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 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= 320 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031250 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031250 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031250 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031250 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031250 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031250 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031250 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031250 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031250 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031250 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031250 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031250 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031250 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031250 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031250 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031250 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031250 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031250 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031250 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031250 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031250 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031250 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031250 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031250 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031250 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031250 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031250 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031250 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031250 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031250 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031250 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031250 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031250 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031250 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031250 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031250 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031250 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031250 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031250 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031250 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031250 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031250 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031250 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031250 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031250 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031250 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031250 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031250 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031250 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031250 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031250 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031250 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031250 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031250 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031250 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031250 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031250 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031250 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031250 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031250 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031250 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031250 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 75) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031250 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031250 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031250 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031250 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031250 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031250 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031250 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031250 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031250 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031250 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031250 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031250 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031250 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031250 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031250 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031250 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 94) = ( 0.3676471 0.2122611 0.6003651), wk = 0.0031250 k( 95) = ( 0.3602941 0.2080159 0.5883578), wk = 0.0031250 k( 96) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0031250 k( 97) = ( 0.3455882 0.1995255 0.5643432), wk = 0.0031250 k( 98) = ( 0.3382353 0.1952802 0.5523359), wk = 0.0031250 k( 99) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0031250 k( 100) = ( 0.3235294 0.1867898 0.5283213), wk = 0.0031250 k( 101) = ( 0.3161765 0.1825446 0.5163140), wk = 0.0031250 k( 102) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0031250 k( 103) = ( 0.3014706 0.1740541 0.4922994), wk = 0.0031250 k( 104) = ( 0.2941177 0.1698089 0.4802921), wk = 0.0031250 k( 105) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0031250 k( 106) = ( 0.2794118 0.1613185 0.4562775), wk = 0.0031250 k( 107) = ( 0.2720588 0.1570732 0.4442702), wk = 0.0031250 k( 108) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0031250 k( 109) = ( 0.2573529 0.1485828 0.4202556), wk = 0.0031250 k( 110) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0031250 k( 111) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0031250 k( 112) = ( 0.2352941 0.1358471 0.3842337), wk = 0.0031250 k( 113) = ( 0.2279412 0.1316019 0.3722264), wk = 0.0031250 k( 114) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0031250 k( 115) = ( 0.2132353 0.1231115 0.3482118), wk = 0.0031250 k( 116) = ( 0.2058823 0.1188662 0.3362045), wk = 0.0031250 k( 117) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0031250 k( 118) = ( 0.1911765 0.1103758 0.3121899), wk = 0.0031250 k( 119) = ( 0.1838235 0.1061306 0.3001826), wk = 0.0031250 k( 120) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0031250 k( 121) = ( 0.1691177 0.0976401 0.2761680), wk = 0.0031250 k( 122) = ( 0.1617647 0.0933949 0.2641607), wk = 0.0031250 k( 123) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0031250 k( 124) = ( 0.1470588 0.0849044 0.2401461), wk = 0.0031250 k( 125) = ( 0.1397059 0.0806592 0.2281387), wk = 0.0031250 k( 126) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0031250 k( 127) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0031250 k( 128) = ( 0.1176471 0.0679236 0.1921168), wk = 0.0031250 k( 129) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0031250 k( 130) = ( 0.1029412 0.0594331 0.1681022), wk = 0.0031250 k( 131) = ( 0.0955882 0.0551879 0.1560949), wk = 0.0031250 k( 132) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0031250 k( 133) = ( 0.0808824 0.0466974 0.1320803), wk = 0.0031250 k( 134) = ( 0.0735294 0.0424522 0.1200730), wk = 0.0031250 k( 135) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0031250 k( 136) = ( 0.0588235 0.0339618 0.0960584), wk = 0.0031250 k( 137) = ( 0.0514706 0.0297166 0.0840511), wk = 0.0031250 k( 138) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0031250 k( 139) = ( 0.0367647 0.0212261 0.0600365), wk = 0.0031250 k( 140) = ( 0.0294118 0.0169809 0.0480292), wk = 0.0031250 k( 141) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0031250 k( 142) = ( 0.0147059 0.0084904 0.0240146), wk = 0.0031250 k( 143) = ( 0.0073529 0.0042452 0.0120073), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0031250 k( 147) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0031250 k( 148) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0031250 k( 149) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0031250 k( 150) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0031250 k( 151) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0031250 k( 152) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0031250 k( 153) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0031250 k( 154) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0031250 k( 155) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0031250 k( 156) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0031250 k( 157) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0031250 k( 158) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0031250 k( 159) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0031250 k( 160) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0031250 k( 161) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0031250 k( 162) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0031250 k( 163) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0031250 k( 164) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0031250 k( 165) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0031250 k( 166) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0031250 k( 167) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0031250 k( 168) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0031250 k( 169) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0031250 k( 170) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0031250 k( 171) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0031250 k( 172) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0031250 k( 173) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0031250 k( 174) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0031250 k( 175) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0031250 k( 176) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0031250 k( 177) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0031250 k( 178) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0031250 k( 179) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0031250 k( 180) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0031250 k( 181) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0031250 k( 182) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0031250 k( 183) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0031250 k( 184) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0031250 k( 185) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0031250 k( 186) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0031250 k( 187) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 188) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 189) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0031250 k( 190) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0031250 k( 191) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0031250 k( 192) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0031250 k( 193) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0031250 k( 194) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0031250 k( 195) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0031250 k( 196) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0031250 k( 197) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0031250 k( 198) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0031250 k( 199) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0031250 k( 200) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0031250 k( 201) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0031250 k( 202) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0031250 k( 203) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0031250 k( 204) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0031250 k( 205) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0031250 k( 206) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0031250 k( 207) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0031250 k( 208) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0031250 k( 209) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0031250 k( 210) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0031250 k( 211) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0031250 k( 212) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0031250 k( 213) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0031250 k( 214) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0031250 k( 215) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0031250 k( 216) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0031250 k( 217) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0031250 k( 218) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 219) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 220) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031250 k( 221) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031250 k( 222) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031250 k( 223) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031250 k( 224) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031250 k( 225) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031250 k( 226) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031250 k( 227) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031250 k( 228) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031250 k( 229) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031250 k( 230) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031250 k( 231) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031250 k( 232) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031250 k( 233) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031250 k( 234) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031250 k( 235) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031250 k( 236) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 237) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 238) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031250 k( 239) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031250 k( 240) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031250 k( 241) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031250 k( 242) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031250 k( 243) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031250 k( 244) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031250 k( 245) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031250 k( 246) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031250 k( 247) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031250 k( 248) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031250 k( 249) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031250 k( 250) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031250 k( 251) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031250 k( 252) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031250 k( 253) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031250 k( 254) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031250 k( 255) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031250 k( 256) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031250 k( 257) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031250 k( 258) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031250 k( 259) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031250 k( 260) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031250 k( 261) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031250 k( 262) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031250 k( 263) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031250 k( 264) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031250 k( 265) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031250 k( 266) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031250 k( 267) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031250 k( 268) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031250 k( 269) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031250 k( 270) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031250 k( 271) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 272) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 273) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0031250 k( 274) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0031250 k( 275) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0031250 k( 276) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0031250 k( 277) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0031250 k( 278) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0031250 k( 279) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0031250 k( 280) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0031250 k( 281) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0031250 k( 282) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0031250 k( 283) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0031250 k( 284) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0031250 k( 285) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0031250 k( 286) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0031250 k( 287) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0031250 k( 288) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0031250 k( 289) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0031250 k( 290) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0031250 k( 291) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0031250 k( 292) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0031250 k( 293) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0031250 k( 294) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0031250 k( 295) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0031250 k( 296) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0031250 k( 297) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0031250 k( 298) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0031250 k( 299) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0031250 k( 300) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0031250 k( 301) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0031250 k( 302) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 303) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 304) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031250 k( 305) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031250 k( 306) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031250 k( 307) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031250 k( 308) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031250 k( 309) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031250 k( 310) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031250 k( 311) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031250 k( 312) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031250 k( 313) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031250 k( 314) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031250 k( 315) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031250 k( 316) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031250 k( 317) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031250 k( 318) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031250 k( 319) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031250 k( 320) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0000000 0.0104167), wk = 0.0031250 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031250 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0000000 0.0520833), wk = 0.0031250 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031250 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0000000 0.1041667), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0000000 0.1145833), wk = 0.0031250 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031250 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031250 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0031250 k( 18) = ( 0.1770833 -0.0000000 0.1770833), wk = 0.0031250 k( 19) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0031250 k( 20) = ( 0.1979167 -0.0000000 0.1979167), wk = 0.0031250 k( 21) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0031250 k( 22) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0031250 k( 23) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0031250 k( 24) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0031250 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031250 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031250 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031250 k( 28) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0031250 k( 29) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0031250 k( 30) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0031250 k( 31) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0031250 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031250 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031250 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031250 k( 35) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0031250 k( 36) = ( 0.3645833 -0.0000000 0.3645833), wk = 0.0031250 k( 37) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0031250 k( 38) = ( 0.3854167 -0.0000000 0.3854167), wk = 0.0031250 k( 39) = ( 0.3958333 -0.0000000 0.3958333), wk = 0.0031250 k( 40) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0031250 k( 41) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0031250 k( 42) = ( 0.4270833 -0.0000000 0.4270833), wk = 0.0031250 k( 43) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0031250 k( 44) = ( 0.4479167 -0.0000000 0.4479167), wk = 0.0031250 k( 45) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0031250 k( 46) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0031250 k( 47) = ( 0.4791667 -0.0000000 0.4791667), wk = 0.0031250 k( 48) = ( 0.4895833 -0.0000000 0.4895833), wk = 0.0031250 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031250 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031250 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031250 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031250 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031250 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031250 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031250 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031250 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031250 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031250 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031250 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031250 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031250 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031250 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031250 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031250 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031250 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031250 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031250 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031250 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031250 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031250 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031250 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031250 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031250 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031250 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031250 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031250 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031250 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031250 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031250 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031250 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031250 k( 86) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031250 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031250 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031250 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031250 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031250 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031250 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 94) = ( 0.3676471 0.3676471 0.7352941), wk = 0.0031250 k( 95) = ( 0.3602941 0.3602941 0.7205882), wk = 0.0031250 k( 96) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0031250 k( 97) = ( 0.3455882 0.3455882 0.6911765), wk = 0.0031250 k( 98) = ( 0.3382353 0.3382353 0.6764706), wk = 0.0031250 k( 99) = ( 0.3308823 0.3308824 0.6617647), wk = 0.0031250 k( 100) = ( 0.3235294 0.3235294 0.6470588), wk = 0.0031250 k( 101) = ( 0.3161765 0.3161765 0.6323529), wk = 0.0031250 k( 102) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0031250 k( 103) = ( 0.3014706 0.3014706 0.6029412), wk = 0.0031250 k( 104) = ( 0.2941177 0.2941177 0.5882353), wk = 0.0031250 k( 105) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0031250 k( 106) = ( 0.2794118 0.2794118 0.5588235), wk = 0.0031250 k( 107) = ( 0.2720588 0.2720588 0.5441177), wk = 0.0031250 k( 108) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0031250 k( 109) = ( 0.2573529 0.2573529 0.5147059), wk = 0.0031250 k( 110) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031250 k( 111) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0031250 k( 112) = ( 0.2352941 0.2352941 0.4705882), wk = 0.0031250 k( 113) = ( 0.2279412 0.2279412 0.4558823), wk = 0.0031250 k( 114) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0031250 k( 115) = ( 0.2132353 0.2132353 0.4264706), wk = 0.0031250 k( 116) = ( 0.2058823 0.2058823 0.4117647), wk = 0.0031250 k( 117) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0031250 k( 118) = ( 0.1911765 0.1911765 0.3823529), wk = 0.0031250 k( 119) = ( 0.1838235 0.1838235 0.3676471), wk = 0.0031250 k( 120) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0031250 k( 121) = ( 0.1691177 0.1691177 0.3382353), wk = 0.0031250 k( 122) = ( 0.1617647 0.1617647 0.3235294), wk = 0.0031250 k( 123) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0031250 k( 124) = ( 0.1470588 0.1470588 0.2941177), wk = 0.0031250 k( 125) = ( 0.1397059 0.1397059 0.2794118), wk = 0.0031250 k( 126) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0031250 k( 127) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0031250 k( 128) = ( 0.1176471 0.1176471 0.2352941), wk = 0.0031250 k( 129) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0031250 k( 130) = ( 0.1029412 0.1029412 0.2058824), wk = 0.0031250 k( 131) = ( 0.0955882 0.0955882 0.1911765), wk = 0.0031250 k( 132) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0031250 k( 133) = ( 0.0808824 0.0808824 0.1617647), wk = 0.0031250 k( 134) = ( 0.0735294 0.0735294 0.1470588), wk = 0.0031250 k( 135) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0031250 k( 136) = ( 0.0588235 0.0588235 0.1176471), wk = 0.0031250 k( 137) = ( 0.0514706 0.0514706 0.1029412), wk = 0.0031250 k( 138) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0031250 k( 139) = ( 0.0367647 0.0367647 0.0735294), wk = 0.0031250 k( 140) = ( 0.0294118 0.0294118 0.0588235), wk = 0.0031250 k( 141) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0031250 k( 142) = ( 0.0147059 0.0147059 0.0294118), wk = 0.0031250 k( 143) = ( 0.0073529 0.0073529 0.0147059), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0031250 k( 147) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0031250 k( 148) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031250 k( 149) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0031250 k( 150) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0031250 k( 151) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031250 k( 152) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031250 k( 153) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0031250 k( 154) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031250 k( 155) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0031250 k( 156) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0031250 k( 157) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031250 k( 158) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0031250 k( 159) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031250 k( 160) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031250 k( 161) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0031250 k( 162) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0031250 k( 163) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031250 k( 164) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0031250 k( 165) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0031250 k( 166) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031250 k( 167) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0031250 k( 168) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0031250 k( 169) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031250 k( 170) = ( 0.2976190 0.2976190 0.2976191), wk = 0.0031250 k( 171) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0031250 k( 172) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031250 k( 173) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031250 k( 174) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0031250 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031250 k( 176) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0031250 k( 177) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0031250 k( 178) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031250 k( 179) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0031250 k( 180) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031250 k( 181) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031250 k( 182) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0031250 k( 183) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0031250 k( 184) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031250 k( 185) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0031250 k( 186) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0031250 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 189) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0031250 k( 190) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0031250 k( 191) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0031250 k( 192) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0031250 k( 193) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0031250 k( 194) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0031250 k( 195) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0031250 k( 196) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0031250 k( 197) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0031250 k( 198) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0031250 k( 199) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0031250 k( 200) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0031250 k( 201) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0031250 k( 202) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0031250 k( 203) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0031250 k( 204) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0031250 k( 205) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0031250 k( 206) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0031250 k( 207) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0031250 k( 208) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0031250 k( 209) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0031250 k( 210) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0031250 k( 211) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0031250 k( 212) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0031250 k( 213) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0031250 k( 214) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0031250 k( 215) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0031250 k( 216) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0031250 k( 217) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0031250 k( 218) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 219) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 220) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031250 k( 221) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031250 k( 222) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031250 k( 223) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031250 k( 224) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031250 k( 225) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031250 k( 226) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031250 k( 227) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031250 k( 228) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031250 k( 229) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031250 k( 230) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031250 k( 231) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031250 k( 232) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031250 k( 233) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031250 k( 234) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031250 k( 235) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031250 k( 236) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 237) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 238) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031250 k( 239) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031250 k( 240) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031250 k( 241) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031250 k( 242) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031250 k( 243) = ( 0.5000000 0.2941177 0.7058823), wk = 0.0031250 k( 244) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031250 k( 245) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031250 k( 246) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031250 k( 247) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031250 k( 248) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031250 k( 249) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031250 k( 250) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031250 k( 251) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031250 k( 252) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031250 k( 253) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031250 k( 254) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031250 k( 255) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031250 k( 256) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031250 k( 257) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031250 k( 258) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031250 k( 259) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031250 k( 260) = ( 0.5000000 0.4191177 0.5808823), wk = 0.0031250 k( 261) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031250 k( 262) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031250 k( 263) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031250 k( 264) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031250 k( 265) = ( 0.5000000 0.4558824 0.5441177), wk = 0.0031250 k( 266) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031250 k( 267) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031250 k( 268) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031250 k( 269) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031250 k( 270) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031250 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 273) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0031250 k( 274) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0031250 k( 275) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0031250 k( 276) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0031250 k( 277) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0031250 k( 278) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0031250 k( 279) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0031250 k( 280) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0031250 k( 281) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0031250 k( 282) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0031250 k( 283) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0031250 k( 284) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0031250 k( 285) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0031250 k( 286) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0031250 k( 287) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0031250 k( 288) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0031250 k( 289) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0031250 k( 290) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0031250 k( 291) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0031250 k( 292) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0031250 k( 293) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0031250 k( 294) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0031250 k( 295) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0031250 k( 296) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0031250 k( 297) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0031250 k( 298) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0031250 k( 299) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0031250 k( 300) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0031250 k( 301) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0031250 k( 302) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 303) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 304) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031250 k( 305) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031250 k( 306) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031250 k( 307) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031250 k( 308) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031250 k( 309) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031250 k( 310) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031250 k( 311) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031250 k( 312) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031250 k( 313) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031250 k( 314) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031250 k( 315) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031250 k( 316) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031250 k( 317) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031250 k( 318) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031250 k( 319) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031250 k( 320) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 Dense grid: 22123 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15353 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 114, 24) NL pseudopotentials 0.04 Mb ( 57, 49) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 615) G-vector shells 0.00 Mb ( 210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 114, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 49, 2, 24) The potential is recalculated from file : ./BaSe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.1 secs Computing kpt #: 21 total cpu time spent up to now is 4.2 secs Computing kpt #: 22 total cpu time spent up to now is 4.3 secs Computing kpt #: 23 total cpu time spent up to now is 4.4 secs Computing kpt #: 24 total cpu time spent up to now is 4.6 secs Computing kpt #: 25 total cpu time spent up to now is 4.7 secs Computing kpt #: 26 total cpu time spent up to now is 4.9 secs Computing kpt #: 27 total cpu time spent up to now is 5.0 secs Computing kpt #: 28 total cpu time spent up to now is 5.1 secs Computing kpt #: 29 total cpu time spent up to now is 5.2 secs Computing kpt #: 30 total cpu time spent up to now is 5.3 secs Computing kpt #: 31 total cpu time spent up to now is 5.4 secs Computing kpt #: 32 total cpu time spent up to now is 5.6 secs Computing kpt #: 33 total cpu time spent up to now is 5.7 secs Computing kpt #: 34 total cpu time spent up to now is 5.8 secs Computing kpt #: 35 total cpu time spent up to now is 5.9 secs Computing kpt #: 36 total cpu time spent up to now is 6.1 secs Computing kpt #: 37 total cpu time spent up to now is 6.2 secs Computing kpt #: 38 total cpu time spent up to now is 6.4 secs Computing kpt #: 39 total cpu time spent up to now is 6.5 secs Computing kpt #: 40 total cpu time spent up to now is 6.6 secs Computing kpt #: 41 total cpu time spent up to now is 6.8 secs Computing kpt #: 42 total cpu time spent up to now is 6.9 secs Computing kpt #: 43 total cpu time spent up to now is 7.1 secs Computing kpt #: 44 total cpu time spent up to now is 7.2 secs Computing kpt #: 45 total cpu time spent up to now is 7.4 secs Computing kpt #: 46 total cpu time spent up to now is 7.5 secs Computing kpt #: 47 total cpu time spent up to now is 7.7 secs Computing kpt #: 48 total cpu time spent up to now is 7.8 secs Computing kpt #: 49 total cpu time spent up to now is 8.0 secs Computing kpt #: 50 total cpu time spent up to now is 8.1 secs Computing kpt #: 51 total cpu time spent up to now is 8.2 secs Computing kpt #: 52 total cpu time spent up to now is 8.4 secs Computing kpt #: 53 total cpu time spent up to now is 8.6 secs Computing kpt #: 54 total cpu time spent up to now is 8.7 secs Computing kpt #: 55 total cpu time spent up to now is 8.8 secs Computing kpt #: 56 total cpu time spent up to now is 9.0 secs Computing kpt #: 57 total cpu time spent up to now is 9.1 secs Computing kpt #: 58 total cpu time spent up to now is 9.2 secs Computing kpt #: 59 total cpu time spent up to now is 9.4 secs Computing kpt #: 60 total cpu time spent up to now is 9.5 secs Computing kpt #: 61 total cpu time spent up to now is 9.6 secs Computing kpt #: 62 total cpu time spent up to now is 9.7 secs Computing kpt #: 63 total cpu time spent up to now is 9.8 secs Computing kpt #: 64 total cpu time spent up to now is 9.9 secs Computing kpt #: 65 total cpu time spent up to now is 10.0 secs Computing kpt #: 66 total cpu time spent up to now is 10.1 secs Computing kpt #: 67 total cpu time spent up to now is 10.2 secs Computing kpt #: 68 total cpu time spent up to now is 10.3 secs Computing kpt #: 69 total cpu time spent up to now is 10.4 secs Computing kpt #: 70 total cpu time spent up to now is 10.5 secs Computing kpt #: 71 total cpu time spent up to now is 10.6 secs Computing kpt #: 72 total cpu time spent up to now is 10.7 secs Computing kpt #: 73 total cpu time spent up to now is 10.8 secs Computing kpt #: 74 total cpu time spent up to now is 10.9 secs Computing kpt #: 75 total cpu time spent up to now is 11.0 secs Computing kpt #: 76 total cpu time spent up to now is 11.2 secs Computing kpt #: 77 total cpu time spent up to now is 11.3 secs Computing kpt #: 78 total cpu time spent up to now is 11.4 secs Computing kpt #: 79 total cpu time spent up to now is 11.5 secs Computing kpt #: 80 total cpu time spent up to now is 11.6 secs Computing kpt #: 81 total cpu time spent up to now is 11.7 secs Computing kpt #: 82 total cpu time spent up to now is 11.8 secs Computing kpt #: 83 total cpu time spent up to now is 11.9 secs Computing kpt #: 84 total cpu time spent up to now is 12.0 secs Computing kpt #: 85 total cpu time spent up to now is 12.1 secs Computing kpt #: 86 total cpu time spent up to now is 12.2 secs Computing kpt #: 87 total cpu time spent up to now is 12.3 secs Computing kpt #: 88 total cpu time spent up to now is 12.4 secs Computing kpt #: 89 total cpu time spent up to now is 12.6 secs Computing kpt #: 90 total cpu time spent up to now is 12.7 secs Computing kpt #: 91 total cpu time spent up to now is 12.8 secs Computing kpt #: 92 total cpu time spent up to now is 12.9 secs Computing kpt #: 93 total cpu time spent up to now is 13.0 secs Computing kpt #: 94 total cpu time spent up to now is 13.1 secs Computing kpt #: 95 total cpu time spent up to now is 13.2 secs Computing kpt #: 96 total cpu time spent up to now is 13.4 secs Computing kpt #: 97 total cpu time spent up to now is 13.5 secs Computing kpt #: 98 total cpu time spent up to now is 13.6 secs Computing kpt #: 99 total cpu time spent up to now is 13.7 secs Computing kpt #: 100 total cpu time spent up to now is 13.8 secs Computing kpt #: 101 total cpu time spent up to now is 14.0 secs Computing kpt #: 102 total cpu time spent up to now is 14.1 secs Computing kpt #: 103 total cpu time spent up to now is 14.2 secs Computing kpt #: 104 total cpu time spent up to now is 14.3 secs Computing kpt #: 105 total cpu time spent up to now is 14.4 secs Computing kpt #: 106 total cpu time spent up to now is 14.5 secs Computing kpt #: 107 total cpu time spent up to now is 14.6 secs Computing kpt #: 108 total cpu time spent up to now is 14.8 secs Computing kpt #: 109 total cpu time spent up to now is 14.9 secs Computing kpt #: 110 total cpu time spent up to now is 15.0 secs Computing kpt #: 111 total cpu time spent up to now is 15.1 secs Computing kpt #: 112 total cpu time spent up to now is 15.2 secs Computing kpt #: 113 total cpu time spent up to now is 15.3 secs Computing kpt #: 114 total cpu time spent up to now is 15.4 secs Computing kpt #: 115 total cpu time spent up to now is 15.5 secs Computing kpt #: 116 total cpu time spent up to now is 15.6 secs Computing kpt #: 117 total cpu time spent up to now is 15.7 secs Computing kpt #: 118 total cpu time spent up to now is 15.8 secs Computing kpt #: 119 total cpu time spent up to now is 16.0 secs Computing kpt #: 120 total cpu time spent up to now is 16.1 secs Computing kpt #: 121 total cpu time spent up to now is 16.2 secs Computing kpt #: 122 total cpu time spent up to now is 16.3 secs Computing kpt #: 123 total cpu time spent up to now is 16.4 secs Computing kpt #: 124 total cpu time spent up to now is 16.5 secs Computing kpt #: 125 total cpu time spent up to now is 16.6 secs Computing kpt #: 126 total cpu time spent up to now is 16.7 secs Computing kpt #: 127 total cpu time spent up to now is 16.8 secs Computing kpt #: 128 total cpu time spent up to now is 17.0 secs Computing kpt #: 129 total cpu time spent up to now is 17.1 secs Computing kpt #: 130 total cpu time spent up to now is 17.2 secs Computing kpt #: 131 total cpu time spent up to now is 17.3 secs Computing kpt #: 132 total cpu time spent up to now is 17.4 secs Computing kpt #: 133 total cpu time spent up to now is 17.5 secs Computing kpt #: 134 total cpu time spent up to now is 17.6 secs Computing kpt #: 135 total cpu time spent up to now is 17.7 secs Computing kpt #: 136 total cpu time spent up to now is 17.8 secs Computing kpt #: 137 total cpu time spent up to now is 18.0 secs Computing kpt #: 138 total cpu time spent up to now is 18.1 secs Computing kpt #: 139 total cpu time spent up to now is 18.2 secs Computing kpt #: 140 total cpu time spent up to now is 18.3 secs Computing kpt #: 141 total cpu time spent up to now is 18.4 secs Computing kpt #: 142 total cpu time spent up to now is 18.5 secs Computing kpt #: 143 total cpu time spent up to now is 18.6 secs Computing kpt #: 144 total cpu time spent up to now is 18.7 secs Computing kpt #: 145 total cpu time spent up to now is 18.8 secs Computing kpt #: 146 total cpu time spent up to now is 18.9 secs Computing kpt #: 147 total cpu time spent up to now is 19.0 secs Computing kpt #: 148 total cpu time spent up to now is 19.1 secs Computing kpt #: 149 total cpu time spent up to now is 19.2 secs Computing kpt #: 150 total cpu time spent up to now is 19.3 secs Computing kpt #: 151 total cpu time spent up to now is 19.5 secs Computing kpt #: 152 total cpu time spent up to now is 19.6 secs Computing kpt #: 153 total cpu time spent up to now is 19.7 secs Computing kpt #: 154 total cpu time spent up to now is 19.8 secs Computing kpt #: 155 total cpu time spent up to now is 19.9 secs Computing kpt #: 156 total cpu time spent up to now is 20.0 secs Computing kpt #: 157 total cpu time spent up to now is 20.1 secs Computing kpt #: 158 total cpu time spent up to now is 20.2 secs Computing kpt #: 159 total cpu time spent up to now is 20.3 secs Computing kpt #: 160 total cpu time spent up to now is 20.4 secs Computing kpt #: 161 total cpu time spent up to now is 20.6 secs Computing kpt #: 162 total cpu time spent up to now is 20.7 secs Computing kpt #: 163 total cpu time spent up to now is 20.8 secs Computing kpt #: 164 total cpu time spent up to now is 20.9 secs Computing kpt #: 165 total cpu time spent up to now is 21.0 secs Computing kpt #: 166 total cpu time spent up to now is 21.1 secs Computing kpt #: 167 total cpu time spent up to now is 21.2 secs Computing kpt #: 168 total cpu time spent up to now is 21.3 secs Computing kpt #: 169 total cpu time spent up to now is 21.4 secs Computing kpt #: 170 total cpu time spent up to now is 21.5 secs Computing kpt #: 171 total cpu time spent up to now is 21.6 secs Computing kpt #: 172 total cpu time spent up to now is 21.8 secs Computing kpt #: 173 total cpu time spent up to now is 21.9 secs Computing kpt #: 174 total cpu time spent up to now is 22.0 secs Computing kpt #: 175 total cpu time spent up to now is 22.1 secs Computing kpt #: 176 total cpu time spent up to now is 22.2 secs Computing kpt #: 177 total cpu time spent up to now is 22.3 secs Computing kpt #: 178 total cpu time spent up to now is 22.4 secs Computing kpt #: 179 total cpu time spent up to now is 22.5 secs Computing kpt #: 180 total cpu time spent up to now is 22.6 secs Computing kpt #: 181 total cpu time spent up to now is 22.7 secs Computing kpt #: 182 total cpu time spent up to now is 22.9 secs Computing kpt #: 183 total cpu time spent up to now is 23.0 secs Computing kpt #: 184 total cpu time spent up to now is 23.1 secs Computing kpt #: 185 total cpu time spent up to now is 23.2 secs Computing kpt #: 186 total cpu time spent up to now is 23.3 secs Computing kpt #: 187 total cpu time spent up to now is 23.4 secs Computing kpt #: 188 total cpu time spent up to now is 23.5 secs Computing kpt #: 189 total cpu time spent up to now is 23.6 secs Computing kpt #: 190 total cpu time spent up to now is 23.7 secs Computing kpt #: 191 total cpu time spent up to now is 23.8 secs Computing kpt #: 192 total cpu time spent up to now is 23.9 secs Computing kpt #: 193 total cpu time spent up to now is 24.0 secs Computing kpt #: 194 total cpu time spent up to now is 24.1 secs Computing kpt #: 195 total cpu time spent up to now is 24.2 secs Computing kpt #: 196 total cpu time spent up to now is 24.3 secs Computing kpt #: 197 total cpu time spent up to now is 24.5 secs Computing kpt #: 198 total cpu time spent up to now is 24.6 secs Computing kpt #: 199 total cpu time spent up to now is 24.7 secs Computing kpt #: 200 total cpu time spent up to now is 24.8 secs Computing kpt #: 201 total cpu time spent up to now is 24.9 secs Computing kpt #: 202 total cpu time spent up to now is 25.0 secs Computing kpt #: 203 total cpu time spent up to now is 25.1 secs Computing kpt #: 204 total cpu time spent up to now is 25.2 secs Computing kpt #: 205 total cpu time spent up to now is 25.4 secs Computing kpt #: 206 total cpu time spent up to now is 25.5 secs Computing kpt #: 207 total cpu time spent up to now is 25.6 secs Computing kpt #: 208 total cpu time spent up to now is 25.8 secs Computing kpt #: 209 total cpu time spent up to now is 25.9 secs Computing kpt #: 210 total cpu time spent up to now is 26.0 secs Computing kpt #: 211 total cpu time spent up to now is 26.1 secs Computing kpt #: 212 total cpu time spent up to now is 26.3 secs Computing kpt #: 213 total cpu time spent up to now is 26.4 secs Computing kpt #: 214 total cpu time spent up to now is 26.5 secs Computing kpt #: 215 total cpu time spent up to now is 26.6 secs Computing kpt #: 216 total cpu time spent up to now is 26.8 secs Computing kpt #: 217 total cpu time spent up to now is 26.9 secs Computing kpt #: 218 total cpu time spent up to now is 27.0 secs Computing kpt #: 219 total cpu time spent up to now is 27.1 secs Computing kpt #: 220 total cpu time spent up to now is 27.2 secs Computing kpt #: 221 total cpu time spent up to now is 27.3 secs Computing kpt #: 222 total cpu time spent up to now is 27.4 secs Computing kpt #: 223 total cpu time spent up to now is 27.6 secs Computing kpt #: 224 total cpu time spent up to now is 27.7 secs Computing kpt #: 225 total cpu time spent up to now is 27.8 secs Computing kpt #: 226 total cpu time spent up to now is 27.9 secs Computing kpt #: 227 total cpu time spent up to now is 28.0 secs Computing kpt #: 228 total cpu time spent up to now is 28.1 secs Computing kpt #: 229 total cpu time spent up to now is 28.2 secs Computing kpt #: 230 total cpu time spent up to now is 28.3 secs Computing kpt #: 231 total cpu time spent up to now is 28.4 secs Computing kpt #: 232 total cpu time spent up to now is 28.5 secs Computing kpt #: 233 total cpu time spent up to now is 28.6 secs Computing kpt #: 234 total cpu time spent up to now is 28.7 secs Computing kpt #: 235 total cpu time spent up to now is 28.8 secs Computing kpt #: 236 total cpu time spent up to now is 28.9 secs Computing kpt #: 237 total cpu time spent up to now is 29.0 secs Computing kpt #: 238 total cpu time spent up to now is 29.1 secs Computing kpt #: 239 total cpu time spent up to now is 29.2 secs Computing kpt #: 240 total cpu time spent up to now is 29.3 secs Computing kpt #: 241 total cpu time spent up to now is 29.5 secs Computing kpt #: 242 total cpu time spent up to now is 29.6 secs Computing kpt #: 243 total cpu time spent up to now is 29.7 secs Computing kpt #: 244 total cpu time spent up to now is 29.8 secs Computing kpt #: 245 total cpu time spent up to now is 29.9 secs Computing kpt #: 246 total cpu time spent up to now is 30.0 secs Computing kpt #: 247 total cpu time spent up to now is 30.1 secs Computing kpt #: 248 total cpu time spent up to now is 30.3 secs Computing kpt #: 249 total cpu time spent up to now is 30.4 secs Computing kpt #: 250 total cpu time spent up to now is 30.5 secs Computing kpt #: 251 total cpu time spent up to now is 30.6 secs Computing kpt #: 252 total cpu time spent up to now is 30.7 secs Computing kpt #: 253 total cpu time spent up to now is 30.9 secs Computing kpt #: 254 total cpu time spent up to now is 31.0 secs Computing kpt #: 255 total cpu time spent up to now is 31.1 secs Computing kpt #: 256 total cpu time spent up to now is 31.2 secs Computing kpt #: 257 total cpu time spent up to now is 31.3 secs Computing kpt #: 258 total cpu time spent up to now is 31.4 secs Computing kpt #: 259 total cpu time spent up to now is 31.5 secs Computing kpt #: 260 total cpu time spent up to now is 31.6 secs Computing kpt #: 261 total cpu time spent up to now is 31.7 secs Computing kpt #: 262 total cpu time spent up to now is 31.9 secs Computing kpt #: 263 total cpu time spent up to now is 32.0 secs Computing kpt #: 264 total cpu time spent up to now is 32.1 secs Computing kpt #: 265 total cpu time spent up to now is 32.2 secs Computing kpt #: 266 total cpu time spent up to now is 32.3 secs Computing kpt #: 267 total cpu time spent up to now is 32.4 secs Computing kpt #: 268 total cpu time spent up to now is 32.5 secs Computing kpt #: 269 total cpu time spent up to now is 32.6 secs Computing kpt #: 270 total cpu time spent up to now is 32.7 secs Computing kpt #: 271 total cpu time spent up to now is 32.8 secs Computing kpt #: 272 total cpu time spent up to now is 32.9 secs Computing kpt #: 273 total cpu time spent up to now is 33.0 secs Computing kpt #: 274 total cpu time spent up to now is 33.1 secs Computing kpt #: 275 total cpu time spent up to now is 33.2 secs Computing kpt #: 276 total cpu time spent up to now is 33.3 secs Computing kpt #: 277 total cpu time spent up to now is 33.4 secs Computing kpt #: 278 total cpu time spent up to now is 33.5 secs Computing kpt #: 279 total cpu time spent up to now is 33.6 secs Computing kpt #: 280 total cpu time spent up to now is 33.7 secs Computing kpt #: 281 total cpu time spent up to now is 33.9 secs Computing kpt #: 282 total cpu time spent up to now is 34.0 secs Computing kpt #: 283 total cpu time spent up to now is 34.1 secs Computing kpt #: 284 total cpu time spent up to now is 34.2 secs Computing kpt #: 285 total cpu time spent up to now is 34.3 secs Computing kpt #: 286 total cpu time spent up to now is 34.4 secs Computing kpt #: 287 total cpu time spent up to now is 34.5 secs Computing kpt #: 288 total cpu time spent up to now is 34.6 secs Computing kpt #: 289 total cpu time spent up to now is 34.8 secs Computing kpt #: 290 total cpu time spent up to now is 35.0 secs Computing kpt #: 291 total cpu time spent up to now is 35.1 secs Computing kpt #: 292 total cpu time spent up to now is 35.3 secs Computing kpt #: 293 total cpu time spent up to now is 35.4 secs Computing kpt #: 294 total cpu time spent up to now is 35.5 secs Computing kpt #: 295 total cpu time spent up to now is 35.6 secs Computing kpt #: 296 total cpu time spent up to now is 35.7 secs Computing kpt #: 297 total cpu time spent up to now is 35.9 secs Computing kpt #: 298 total cpu time spent up to now is 36.0 secs Computing kpt #: 299 total cpu time spent up to now is 36.1 secs Computing kpt #: 300 total cpu time spent up to now is 36.2 secs Computing kpt #: 301 total cpu time spent up to now is 36.4 secs Computing kpt #: 302 total cpu time spent up to now is 36.5 secs Computing kpt #: 303 total cpu time spent up to now is 36.6 secs Computing kpt #: 304 total cpu time spent up to now is 36.7 secs Computing kpt #: 305 total cpu time spent up to now is 36.8 secs Computing kpt #: 306 total cpu time spent up to now is 36.9 secs Computing kpt #: 307 total cpu time spent up to now is 37.0 secs Computing kpt #: 308 total cpu time spent up to now is 37.1 secs Computing kpt #: 309 total cpu time spent up to now is 37.3 secs Computing kpt #: 310 total cpu time spent up to now is 37.4 secs Computing kpt #: 311 total cpu time spent up to now is 37.5 secs Computing kpt #: 312 total cpu time spent up to now is 37.6 secs Computing kpt #: 313 total cpu time spent up to now is 37.8 secs Computing kpt #: 314 total cpu time spent up to now is 37.9 secs Computing kpt #: 315 total cpu time spent up to now is 38.0 secs Computing kpt #: 316 total cpu time spent up to now is 38.1 secs Computing kpt #: 317 total cpu time spent up to now is 38.3 secs Computing kpt #: 318 total cpu time spent up to now is 38.5 secs Computing kpt #: 319 total cpu time spent up to now is 38.6 secs Computing kpt #: 320 total cpu time spent up to now is 38.7 secs ethr = 6.25E-08, avg # of iterations = 17.5 total cpu time spent up to now is 38.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -20.6706 -20.6706 -7.2207 -7.2207 -5.1722 -5.1722 -5.1722 -5.1722 -5.1308 -5.1308 5.4175 5.4175 5.8402 5.8402 5.8402 5.8402 8.7731 8.7731 9.2338 9.2338 9.2338 9.2338 9.2984 9.2984 k = 0.0104-0.0060 0.0085 ( 1917 PWs) bands (ev): -20.6706 -20.6706 -7.2211 -7.2211 -5.1972 -5.1972 -5.1723 -5.1723 -5.1052 -5.1052 5.4146 5.4146 5.8340 5.8340 5.8394 5.8394 8.7796 8.7796 9.2329 9.2329 9.2376 9.2376 9.3002 9.3002 k = 0.0208-0.0120 0.0170 ( 1917 PWs) bands (ev): -20.6704 -20.6704 -7.2223 -7.2223 -5.2348 -5.2348 -5.1729 -5.1729 -5.0656 -5.0656 5.4058 5.4058 5.8160 5.8160 5.8369 5.8369 8.7986 8.7986 9.2289 9.2289 9.2491 9.2491 9.3070 9.3070 k = 0.0312-0.0180 0.0255 ( 1917 PWs) bands (ev): -20.6702 -20.6702 -7.2241 -7.2241 -5.2730 -5.2730 -5.1738 -5.1738 -5.0242 -5.0242 5.3905 5.3905 5.7880 5.7880 5.8328 5.8328 8.8287 8.8287 9.2188 9.2188 9.2681 9.2681 9.3218 9.3218 k = 0.0417-0.0241 0.0340 ( 1913 PWs) bands (ev): -20.6699 -20.6699 -7.2267 -7.2267 -5.3105 -5.3105 -5.1750 -5.1750 -4.9823 -4.9823 5.3677 5.3677 5.7528 5.7528 5.8272 5.8272 8.8675 8.8675 9.2018 9.2018 9.2947 9.2947 9.3456 9.3456 k = 0.0521-0.0301 0.0425 ( 1917 PWs) bands (ev): -20.6696 -20.6696 -7.2300 -7.2300 -5.3471 -5.3471 -5.1766 -5.1766 -4.9403 -4.9403 5.3363 5.3363 5.7139 5.7139 5.8203 5.8203 8.9127 8.9127 9.1783 9.1783 9.3285 9.3285 9.3781 9.3781 k = 0.0625-0.0361 0.0510 ( 1917 PWs) bands (ev): -20.6691 -20.6691 -7.2339 -7.2339 -5.3824 -5.3824 -5.1785 -5.1785 -4.8986 -4.8986 5.2953 5.2953 5.6746 5.6746 5.8121 5.8121 8.9618 8.9618 9.1493 9.1493 9.3695 9.3695 9.4186 9.4186 k = 0.0729-0.0421 0.0595 ( 1917 PWs) bands (ev): -20.6686 -20.6686 -7.2385 -7.2385 -5.4164 -5.4164 -5.1807 -5.1807 -4.8573 -4.8573 5.2443 5.2443 5.6376 5.6376 5.8028 5.8028 9.0129 9.0129 9.1154 9.1154 9.4175 9.4175 9.4665 9.4665 k = 0.0833-0.0481 0.0680 ( 1917 PWs) bands (ev): -20.6679 -20.6679 -7.2436 -7.2436 -5.4489 -5.4489 -5.1833 -5.1833 -4.8168 -4.8168 5.1842 5.1842 5.6043 5.6043 5.7925 5.7925 9.0645 9.0645 9.0773 9.0773 9.4721 9.4721 9.5215 9.5215 k = 0.0938-0.0541 0.0765 ( 1917 PWs) bands (ev): -20.6673 -20.6673 -7.2492 -7.2492 -5.4800 -5.4800 -5.1862 -5.1862 -4.7773 -4.7773 5.1168 5.1168 5.5750 5.5750 5.7816 5.7816 9.0356 9.0356 9.1158 9.1158 9.5331 9.5331 9.5831 9.5831 k = 0.1042-0.0601 0.0851 ( 1921 PWs) bands (ev): -20.6665 -20.6665 -7.2552 -7.2552 -5.5095 -5.5095 -5.1893 -5.1893 -4.7390 -4.7390 5.0444 5.0444 5.5491 5.5491 5.7701 5.7701 8.9908 8.9908 9.1663 9.1663 9.6001 9.6001 9.6509 9.6509 k = 0.1146-0.0662 0.0936 ( 1921 PWs) bands (ev): -20.6657 -20.6657 -7.2617 -7.2617 -5.5373 -5.5373 -5.1928 -5.1928 -4.7023 -4.7023 4.9692 4.9692 5.5260 5.5260 5.7583 5.7583 8.9433 8.9433 9.2161 9.2161 9.6729 9.6729 9.7247 9.7247 k = 0.1250-0.0722 0.1021 ( 1928 PWs) bands (ev): -20.6648 -20.6648 -7.2684 -7.2684 -5.5636 -5.5636 -5.1965 -5.1965 -4.6673 -4.6673 4.8933 4.8933 5.5051 5.5051 5.7463 5.7463 8.8937 8.8937 9.2652 9.2652 9.7511 9.7511 9.8041 9.8041 k = 0.1354-0.0782 0.1106 ( 1920 PWs) bands (ev): -20.6639 -20.6639 -7.2754 -7.2754 -5.5881 -5.5881 -5.2005 -5.2005 -4.6343 -4.6343 4.8183 4.8183 5.4859 5.4859 5.7342 5.7342 8.8423 8.8423 9.3140 9.3140 9.8344 9.8344 9.8886 9.8886 k = 0.1458-0.0842 0.1191 ( 1920 PWs) bands (ev): -20.6629 -20.6629 -7.2826 -7.2826 -5.6110 -5.6110 -5.2047 -5.2047 -4.6035 -4.6035 4.7457 4.7457 5.4680 5.4680 5.7223 5.7223 8.7897 8.7897 9.3627 9.3627 9.9226 9.9226 9.9778 9.9778 k = 0.1562-0.0902 0.1276 ( 1936 PWs) bands (ev): -20.6618 -20.6618 -7.2899 -7.2899 -5.6321 -5.6321 -5.2091 -5.2091 -4.5753 -4.5753 4.6765 4.6765 5.4514 5.4514 5.7107 5.7107 8.7361 8.7361 9.4115 9.4115 10.0152 10.0152 10.0710 10.0710 k = 0.1667-0.0962 0.1361 ( 1936 PWs) bands (ev): -20.6607 -20.6607 -7.2972 -7.2972 -5.6515 -5.6515 -5.2137 -5.2137 -4.5497 -4.5497 4.6116 4.6116 5.4358 5.4358 5.6995 5.6995 8.6819 8.6819 9.4609 9.4609 10.1120 10.1120 10.1671 10.1671 k = 0.1771-0.1022 0.1446 ( 1928 PWs) bands (ev): -20.6596 -20.6596 -7.3045 -7.3045 -5.6692 -5.6692 -5.2185 -5.2185 -4.5270 -4.5270 4.5518 4.5518 5.4211 5.4211 5.6888 5.6888 8.6274 8.6274 9.5109 9.5109 10.2127 10.2127 10.2626 10.2626 k = 0.1875-0.1083 0.1531 ( 1928 PWs) bands (ev): -20.6584 -20.6584 -7.3117 -7.3117 -5.6852 -5.6852 -5.2234 -5.2234 -4.5075 -4.5075 4.4976 4.4976 5.4075 5.4075 5.6788 5.6788 8.5729 8.5729 9.5618 9.5618 10.3169 10.3169 10.3408 10.3408 k = 0.1979-0.1143 0.1616 ( 1932 PWs) bands (ev): -20.6572 -20.6572 -7.3187 -7.3187 -5.6994 -5.6994 -5.2285 -5.2285 -4.4912 -4.4912 4.4495 4.4495 5.3947 5.3947 5.6694 5.6694 8.5186 8.5186 9.6138 9.6138 10.3865 10.3865 10.4241 10.4241 k = 0.2083-0.1203 0.1701 ( 1932 PWs) bands (ev): -20.6560 -20.6560 -7.3256 -7.3256 -5.7118 -5.7118 -5.2337 -5.2337 -4.4783 -4.4783 4.4079 4.4079 5.3829 5.3829 5.6608 5.6608 8.4648 8.4648 9.6668 9.6668 10.4213 10.4213 10.5340 10.5340 k = 0.2188-0.1263 0.1786 ( 1936 PWs) bands (ev): -20.6547 -20.6547 -7.3321 -7.3321 -5.7226 -5.7226 -5.2389 -5.2389 -4.4689 -4.4689 4.3730 4.3730 5.3720 5.3720 5.6529 5.6529 8.4116 8.4116 9.7211 9.7211 10.4542 10.4542 10.6462 10.6462 k = 0.2292-0.1323 0.1871 ( 1936 PWs) bands (ev): -20.6535 -20.6535 -7.3384 -7.3384 -5.7316 -5.7316 -5.2443 -5.2443 -4.4631 -4.4631 4.3450 4.3450 5.3620 5.3620 5.6459 5.6459 8.3593 8.3593 9.7767 9.7767 10.4872 10.4872 10.7601 10.7601 k = 0.2396-0.1383 0.1956 ( 1924 PWs) bands (ev): -20.6522 -20.6522 -7.3443 -7.3443 -5.7388 -5.7388 -5.2496 -5.2496 -4.4609 -4.4609 4.3240 4.3240 5.3529 5.3529 5.6398 5.6398 8.3081 8.3081 9.8335 9.8335 10.5204 10.5204 10.8754 10.8754 k = 0.2500-0.1443 0.2041 ( 1924 PWs) bands (ev): -20.6509 -20.6509 -7.3499 -7.3499 -5.7444 -5.7444 -5.2550 -5.2550 -4.4624 -4.4624 4.3099 4.3099 5.3448 5.3448 5.6345 5.6345 8.2580 8.2580 9.8916 9.8916 10.5542 10.5542 10.9913 10.9913 k = 0.2604-0.1504 0.2126 ( 1924 PWs) bands (ev): -20.6496 -20.6496 -7.3550 -7.3550 -5.7482 -5.7482 -5.2604 -5.2604 -4.4674 -4.4674 4.3027 4.3027 5.3375 5.3375 5.6301 5.6301 8.2092 8.2092 9.9509 9.9509 10.5883 10.5883 11.1075 11.1075 k = 0.2708-0.1564 0.2211 ( 1924 PWs) bands (ev): -20.6484 -20.6484 -7.3598 -7.3598 -5.7502 -5.7502 -5.2658 -5.2658 -4.4760 -4.4760 4.3023 4.3023 5.3311 5.3311 5.6265 5.6265 8.1618 8.1618 10.0114 10.0114 10.6228 10.6228 11.2231 11.2231 k = 0.2812-0.1624 0.2296 ( 1940 PWs) bands (ev): -20.6471 -20.6471 -7.3641 -7.3641 -5.7506 -5.7506 -5.2711 -5.2711 -4.4879 -4.4879 4.3084 4.3084 5.3255 5.3255 5.6237 5.6237 8.1160 8.1160 10.0730 10.0730 10.6575 10.6575 11.3375 11.3375 k = 0.2917-0.1684 0.2381 ( 1932 PWs) bands (ev): -20.6459 -20.6459 -7.3680 -7.3680 -5.7492 -5.7492 -5.2764 -5.2764 -4.5032 -4.5032 4.3207 4.3207 5.3207 5.3207 5.6217 5.6217 8.0718 8.0718 10.1357 10.1357 10.6924 10.6924 11.4500 11.4500 k = 0.3021-0.1744 0.2467 ( 1932 PWs) bands (ev): -20.6447 -20.6447 -7.3714 -7.3714 -5.7462 -5.7462 -5.2816 -5.2816 -4.5216 -4.5216 4.3389 4.3389 5.3167 5.3167 5.6205 5.6205 8.0294 8.0294 10.1992 10.1992 10.7272 10.7272 11.5597 11.5597 k = 0.3125-0.1804 0.2552 ( 1940 PWs) bands (ev): -20.6435 -20.6435 -7.3744 -7.3744 -5.7414 -5.7414 -5.2866 -5.2866 -4.5429 -4.5429 4.3625 4.3625 5.3134 5.3134 5.6199 5.6199 7.9887 7.9887 10.2634 10.2634 10.7618 10.7618 11.6659 11.6659 k = 0.3229-0.1864 0.2637 ( 1940 PWs) bands (ev): -20.6424 -20.6424 -7.3771 -7.3771 -5.7350 -5.7350 -5.2915 -5.2915 -4.5669 -4.5669 4.3911 4.3911 5.3107 5.3107 5.6199 5.6199 7.9499 7.9499 10.3282 10.3282 10.7961 10.7961 11.7676 11.7676 k = 0.3333-0.1925 0.2722 ( 1932 PWs) bands (ev): -20.6412 -20.6412 -7.3793 -7.3793 -5.7269 -5.7269 -5.2962 -5.2962 -4.5933 -4.5933 4.4240 4.4240 5.3087 5.3087 5.6205 5.6205 7.9130 7.9130 10.3933 10.3933 10.8299 10.8299 11.8641 11.8641 k = 0.3438-0.1985 0.2807 ( 1940 PWs) bands (ev): -20.6402 -20.6402 -7.3812 -7.3812 -5.7172 -5.7172 -5.3008 -5.3008 -4.6219 -4.6219 4.4607 4.4607 5.3073 5.3073 5.6216 5.6216 7.8782 7.8782 10.4585 10.4585 10.8630 10.8630 11.9545 11.9545 k = 0.3542-0.2045 0.2892 ( 1940 PWs) bands (ev): -20.6392 -20.6392 -7.3827 -7.3827 -5.7060 -5.7060 -5.3052 -5.3052 -4.6523 -4.6523 4.5006 4.5006 5.3063 5.3063 5.6231 5.6231 7.8453 7.8453 10.5235 10.5235 10.8952 10.8952 12.0382 12.0382 k = 0.3646-0.2105 0.2977 ( 1932 PWs) bands (ev): -20.6382 -20.6382 -7.3839 -7.3839 -5.6932 -5.6932 -5.3093 -5.3093 -4.6843 -4.6843 4.5429 4.5429 5.3057 5.3057 5.6249 5.6249 7.8146 7.8146 10.5878 10.5878 10.9263 10.9263 12.1145 12.1145 k = 0.3750-0.2165 0.3062 ( 1936 PWs) bands (ev): -20.6373 -20.6373 -7.3849 -7.3849 -5.6791 -5.6791 -5.3132 -5.3132 -4.7175 -4.7175 4.5868 4.5868 5.3056 5.3056 5.6270 5.6270 7.7860 7.7860 10.6513 10.6513 10.9562 10.9562 12.1831 12.1831 k = 0.3854-0.2225 0.3147 ( 1936 PWs) bands (ev): -20.6364 -20.6364 -7.3856 -7.3856 -5.6636 -5.6636 -5.3169 -5.3169 -4.7515 -4.7515 4.6317 4.6317 5.3057 5.3057 5.6293 5.6293 7.7596 7.7596 10.7132 10.7132 10.9846 10.9846 12.2437 12.2437 k = 0.3958-0.2285 0.3232 ( 1936 PWs) bands (ev): -20.6356 -20.6356 -7.3861 -7.3861 -5.6470 -5.6470 -5.3203 -5.3203 -4.7860 -4.7860 4.6765 4.6765 5.3061 5.3061 5.6317 5.6317 7.7353 7.7353 10.7733 10.7733 11.0113 11.0113 12.2964 12.2964 k = 0.4062-0.2345 0.3317 ( 1936 PWs) bands (ev): -20.6349 -20.6349 -7.3864 -7.3864 -5.6294 -5.6294 -5.3234 -5.3234 -4.8204 -4.8204 4.7206 4.7206 5.3066 5.3066 5.6341 5.6341 7.7133 7.7133 10.8308 10.8308 11.0363 11.0363 12.3413 12.3413 k = 0.4167-0.2406 0.3402 ( 1924 PWs) bands (ev): -20.6342 -20.6342 -7.3866 -7.3866 -5.6111 -5.6111 -5.3263 -5.3263 -4.8545 -4.8545 4.7630 4.7630 5.3073 5.3073 5.6364 5.6364 7.6936 7.6936 10.8852 10.8852 11.0591 11.0591 12.3788 12.3788 k = 0.4271-0.2466 0.3487 ( 1924 PWs) bands (ev): -20.6336 -20.6336 -7.3867 -7.3867 -5.5925 -5.5925 -5.3288 -5.3288 -4.8875 -4.8875 4.8029 4.8029 5.3080 5.3080 5.6387 5.6387 7.6761 7.6761 10.9357 10.9357 11.0798 11.0798 12.4091 12.4091 k = 0.4375-0.2526 0.3572 ( 1924 PWs) bands (ev): -20.6331 -20.6331 -7.3867 -7.3867 -5.5740 -5.5740 -5.3310 -5.3310 -4.9189 -4.9189 4.8395 4.8395 5.3088 5.3088 5.6408 5.6408 7.6609 7.6609 10.9816 10.9816 11.0981 11.0981 12.4328 12.4328 k = 0.4479-0.2586 0.3657 ( 1924 PWs) bands (ev): -20.6327 -20.6327 -7.3866 -7.3866 -5.5561 -5.5561 -5.3329 -5.3329 -4.9480 -4.9480 4.8720 4.8720 5.3095 5.3095 5.6427 5.6427 7.6480 7.6480 11.0222 11.0222 11.1139 11.1139 12.4500 12.4500 k = 0.4583-0.2646 0.3742 ( 1924 PWs) bands (ev): -20.6323 -20.6323 -7.3866 -7.3866 -5.5396 -5.5396 -5.3345 -5.3345 -4.9738 -4.9738 4.8997 4.8997 5.3102 5.3102 5.6443 5.6443 7.6375 7.6375 11.0567 11.0567 11.1269 11.1269 12.4610 12.4610 k = 0.4688-0.2706 0.3827 ( 1916 PWs) bands (ev): -20.6320 -20.6320 -7.3865 -7.3865 -5.5252 -5.5252 -5.3357 -5.3357 -4.9955 -4.9955 4.9219 4.9219 5.3107 5.3107 5.6456 5.6456 7.6292 7.6292 11.0844 11.0844 11.1373 11.1373 12.4660 12.4660 k = 0.4792-0.2766 0.3912 ( 1928 PWs) bands (ev): -20.6318 -20.6318 -7.3864 -7.3864 -5.5140 -5.5140 -5.3365 -5.3365 -5.0121 -5.0121 4.9381 4.9381 5.3111 5.3111 5.6465 5.6465 7.6233 7.6233 11.1047 11.1047 11.1447 11.1447 12.4662 12.4662 k = 0.4896-0.2827 0.3997 ( 1936 PWs) bands (ev): -20.6317 -20.6317 -7.3864 -7.3864 -5.5069 -5.5069 -5.3371 -5.3371 -5.0225 -5.0225 4.9481 4.9481 5.3114 5.3114 5.6471 5.6471 7.6198 7.6198 11.1171 11.1171 11.1492 11.1492 12.4640 12.4640 k = 0.5000-0.2887 0.4082 ( 1924 PWs) bands (ev): -20.6317 -20.6317 -7.3864 -7.3864 -5.5044 -5.5044 -5.3372 -5.3372 -5.0261 -5.0261 4.9514 4.9514 5.3115 5.3115 5.6473 5.6473 7.6186 7.6186 11.1212 11.1212 11.1507 11.1507 12.4628 12.4628 k = 0.5000-0.2887 0.4082 ( 1924 PWs) bands (ev): -20.6317 -20.6317 -7.3864 -7.3864 -5.5044 -5.5044 -5.3372 -5.3372 -5.0261 -5.0261 4.9514 4.9514 5.3115 5.3115 5.6473 5.6473 7.6186 7.6186 11.1212 11.1212 11.1507 11.1507 12.4628 12.4628 k = 0.5000-0.2766 0.4168 ( 1932 PWs) bands (ev): -20.6317 -20.6317 -7.3865 -7.3865 -5.5051 -5.5051 -5.3409 -5.3409 -5.0209 -5.0209 4.9514 4.9514 5.3083 5.3083 5.6436 5.6436 7.6237 7.6237 11.1258 11.1258 11.1564 11.1564 12.4589 12.4589 k = 0.5000-0.2646 0.4253 ( 1934 PWs) bands (ev): -20.6317 -20.6317 -7.3869 -7.3869 -5.5074 -5.5074 -5.3510 -5.3510 -5.0062 -5.0062 4.9513 4.9513 5.2990 5.2990 5.6325 5.6325 7.6389 7.6389 11.1339 11.1339 11.1789 11.1789 12.4449 12.4449 k = 0.5000-0.2526 0.4338 ( 1922 PWs) bands (ev): -20.6317 -20.6317 -7.3876 -7.3876 -5.5114 -5.5114 -5.3654 -5.3654 -4.9839 -4.9839 4.9512 4.9512 5.2835 5.2835 5.6148 5.6148 7.6640 7.6640 11.1410 11.1410 11.2221 11.2221 12.4151 12.4151 k = 0.5000-0.2406 0.4423 ( 1922 PWs) bands (ev): -20.6317 -20.6317 -7.3886 -7.3886 -5.5175 -5.5175 -5.3817 -5.3817 -4.9561 -4.9561 4.9511 4.9511 5.2620 5.2620 5.5913 5.5913 7.6986 7.6986 11.1482 11.1482 11.2837 11.2837 12.3638 12.3638 k = 0.5000-0.2285 0.4508 ( 1922 PWs) bands (ev): -20.6316 -20.6316 -7.3898 -7.3898 -5.5263 -5.5263 -5.3978 -5.3978 -4.9245 -4.9245 4.9509 4.9509 5.2346 5.2346 5.5631 5.5631 7.7424 7.7424 11.1566 11.1566 11.3611 11.3611 12.2919 12.2919 k = 0.5000-0.2165 0.4593 ( 1922 PWs) bands (ev): -20.6316 -20.6316 -7.3912 -7.3912 -5.5379 -5.5379 -5.4122 -5.4122 -4.8904 -4.8904 4.9506 4.9506 5.2017 5.2017 5.5316 5.5316 7.7949 7.7949 11.1663 11.1663 11.4517 11.4517 12.2036 12.2036 k = 0.5000-0.2045 0.4678 ( 1928 PWs) bands (ev): -20.6316 -20.6316 -7.3928 -7.3928 -5.5524 -5.5524 -5.4241 -5.4241 -4.8548 -4.8548 4.9500 4.9500 5.1638 5.1638 5.4980 5.4980 7.8556 7.8556 11.1776 11.1776 11.5523 11.5523 12.1030 12.1030 k = 0.5000-0.1925 0.4763 ( 1932 PWs) bands (ev): -20.6316 -20.6316 -7.3947 -7.3947 -5.5692 -5.5692 -5.4335 -5.4335 -4.8184 -4.8184 4.9488 4.9488 5.1219 5.1219 5.4634 5.4634 7.9239 7.9239 11.1903 11.1903 11.6579 11.6579 11.9933 11.9933 k = 0.5000-0.1804 0.4848 ( 1918 PWs) bands (ev): -20.6316 -20.6316 -7.3966 -7.3966 -5.5875 -5.5875 -5.4407 -5.4407 -4.7818 -4.7818 4.9460 4.9460 5.0777 5.0777 5.4287 5.4287 7.9994 7.9994 11.2045 11.2045 11.7560 11.7560 11.8827 11.8827 k = 0.5000-0.1684 0.4933 ( 1912 PWs) bands (ev): -20.6316 -20.6316 -7.3987 -7.3987 -5.6066 -5.6066 -5.4461 -5.4461 -4.7455 -4.7455 4.9391 4.9391 5.0350 5.0350 5.3945 5.3945 8.0815 8.0815 11.2202 11.2202 11.7310 11.7310 11.8797 11.8797 k = 0.5000-0.1564 0.5018 ( 1912 PWs) bands (ev): -20.6315 -20.6315 -7.4008 -7.4008 -5.6257 -5.6257 -5.4504 -5.4504 -4.7098 -4.7098 4.9205 4.9205 5.0021 5.0021 5.3613 5.3613 8.1699 8.1699 11.2371 11.2371 11.6059 11.6059 11.9522 11.9522 k = 0.5000-0.1443 0.5103 ( 1912 PWs) bands (ev): -20.6315 -20.6315 -7.4030 -7.4030 -5.6444 -5.6444 -5.4538 -5.4538 -4.6753 -4.6753 4.8843 4.8843 4.9863 4.9863 5.3293 5.3293 8.2641 8.2641 11.2551 11.2551 11.4713 11.4713 12.0038 12.0038 k = 0.5000-0.1323 0.5188 ( 1908 PWs) bands (ev): -20.6315 -20.6315 -7.4052 -7.4052 -5.6623 -5.6623 -5.4565 -5.4565 -4.6421 -4.6421 4.8378 4.8378 4.9815 4.9815 5.2987 5.2987 8.3637 8.3637 11.2736 11.2736 11.3328 11.3328 12.0308 12.0308 k = 0.5000-0.1203 0.5273 ( 1910 PWs) bands (ev): -20.6315 -20.6315 -7.4074 -7.4074 -5.6790 -5.6790 -5.4588 -5.4588 -4.6106 -4.6106 4.7884 4.7884 4.9813 4.9813 5.2695 5.2695 8.4684 8.4684 11.1888 11.1888 11.2954 11.2954 12.0385 12.0385 k = 0.5000-0.1083 0.5358 ( 1914 PWs) bands (ev): -20.6315 -20.6315 -7.4095 -7.4095 -5.6944 -5.6944 -5.4607 -5.4607 -4.5812 -4.5812 4.7396 4.7396 4.9835 4.9835 5.2418 5.2418 8.5778 8.5778 11.0446 11.0446 11.3159 11.3159 12.0333 12.0333 k = 0.5000-0.0962 0.5443 ( 1914 PWs) bands (ev): -20.6314 -20.6314 -7.4115 -7.4115 -5.7085 -5.7085 -5.4623 -5.4623 -4.5541 -4.5541 4.6932 4.6932 4.9871 4.9871 5.2156 5.2156 8.6916 8.6916 10.8985 10.8985 11.3370 11.3370 12.0200 12.0200 k = 0.5000-0.0842 0.5528 ( 1914 PWs) bands (ev): -20.6314 -20.6314 -7.4134 -7.4134 -5.7210 -5.7210 -5.4636 -5.4636 -4.5295 -4.5295 4.6501 4.6501 4.9919 4.9919 5.1909 5.1909 8.8096 8.8096 10.7515 10.7515 11.3582 11.3582 12.0022 12.0022 k = 0.5000-0.0722 0.5613 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4150 -7.4150 -5.7320 -5.7320 -5.4647 -5.4647 -4.5077 -4.5077 4.6113 4.6113 4.9979 4.9979 5.1677 5.1677 8.9315 8.9315 10.6040 10.6040 11.3790 11.3790 11.9821 11.9821 k = 0.5000-0.0601 0.5698 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4165 -7.4165 -5.7413 -5.7413 -5.4657 -5.4657 -4.4888 -4.4888 4.5775 4.5775 5.0049 5.0049 5.1461 5.1461 9.0569 9.0569 10.4565 10.4565 11.3989 11.3989 11.9614 11.9614 k = 0.5000-0.0481 0.5784 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4178 -7.4178 -5.7490 -5.7490 -5.4664 -5.4664 -4.4732 -4.4732 4.5491 4.5491 5.0130 5.0130 5.1260 5.1260 9.1856 9.1856 10.3096 10.3096 11.4171 11.4171 11.9418 11.9418 k = 0.5000-0.0361 0.5869 ( 1908 PWs) bands (ev): -20.6314 -20.6314 -7.4188 -7.4188 -5.7550 -5.7550 -5.4670 -5.4670 -4.4608 -4.4608 4.5266 4.5266 5.0222 5.0222 5.1074 5.1074 9.3172 9.3172 10.1636 10.1636 11.4327 11.4327 11.9246 11.9246 k = 0.5000-0.0241 0.5954 ( 1908 PWs) bands (ev): -20.6314 -20.6314 -7.4195 -7.4195 -5.7593 -5.7593 -5.4674 -5.4674 -4.4519 -4.4519 4.5103 4.5103 5.0324 5.0324 5.0905 5.0905 9.4513 9.4513 10.0192 10.0192 11.4449 11.4449 11.9111 11.9111 k = 0.5000-0.0120 0.6039 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4199 -7.4199 -5.7618 -5.7618 -5.4677 -5.4677 -4.4465 -4.4465 4.5004 4.5004 5.0432 5.0432 5.0758 5.0758 9.5864 9.5864 9.8779 9.8779 11.4527 11.4527 11.9024 11.9024 k = 0.5000-0.0000 0.6124 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7627 -5.7627 -5.4677 -5.4677 -4.4447 -4.4447 4.4971 4.4971 5.0502 5.0502 5.0674 5.0674 9.6938 9.6938 9.7684 9.7684 11.4553 11.4553 11.8994 11.8994 k = 0.5000-0.0000 0.6124 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7627 -5.7627 -5.4677 -5.4677 -4.4447 -4.4447 4.4971 4.4971 5.0502 5.0502 5.0674 5.0674 9.6938 9.6938 9.7684 9.7684 11.4553 11.4553 11.8994 11.8994 k = 0.4926 0.0127 0.6124 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7630 -5.7630 -5.4670 -5.4670 -4.4450 -4.4450 4.4979 4.4979 5.0456 5.0456 5.0715 5.0715 9.6264 9.6264 9.8383 9.8383 11.4557 11.4557 11.9028 11.9028 k = 0.4853 0.0255 0.6124 ( 1908 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7639 -5.7639 -5.4650 -5.4650 -4.4458 -4.4458 4.5003 4.5003 5.0376 5.0376 5.0779 5.0779 9.5350 9.5350 9.9371 9.9371 11.4581 11.4581 11.9118 11.9118 k = 0.4779 0.0382 0.6124 ( 1900 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7653 -5.7653 -5.4617 -5.4617 -4.4472 -4.4472 4.5042 4.5042 5.0294 5.0294 5.0835 5.0835 9.4451 9.4451 10.0397 10.0397 11.4638 11.4638 11.9252 11.9252 k = 0.4706 0.0509 0.6124 ( 1909 PWs) bands (ev): -20.6315 -20.6315 -7.4201 -7.4201 -5.7671 -5.7671 -5.4573 -5.4573 -4.4490 -4.4490 4.5095 4.5095 5.0215 5.0215 5.0878 5.0878 9.3586 9.3586 10.1442 10.1442 11.4735 11.4735 11.9419 11.9419 k = 0.4632 0.0637 0.6124 ( 1911 PWs) bands (ev): -20.6316 -20.6316 -7.4202 -7.4202 -5.7693 -5.7693 -5.4521 -5.4521 -4.4513 -4.4513 4.5159 4.5159 5.0140 5.0140 5.0907 5.0907 9.2763 9.2763 10.2501 10.2501 11.4878 11.4878 11.9617 11.9617 k = 0.4559 0.0764 0.6124 ( 1911 PWs) bands (ev): -20.6316 -20.6316 -7.4202 -7.4202 -5.7718 -5.7718 -5.4461 -5.4461 -4.4540 -4.4540 4.5234 4.5234 5.0070 5.0070 5.0924 5.0924 9.1985 9.1985 10.3570 10.3570 11.5063 11.5063 11.9842 11.9842 k = 0.4485 0.0891 0.6124 ( 1913 PWs) bands (ev): -20.6317 -20.6317 -7.4203 -7.4203 -5.7745 -5.7745 -5.4396 -5.4396 -4.4569 -4.4569 4.5316 4.5316 5.0005 5.0005 5.0930 5.0930 9.1258 9.1258 10.4646 10.4646 11.5287 11.5287 12.0099 12.0099 k = 0.4412 0.1019 0.6124 ( 1911 PWs) bands (ev): -20.6318 -20.6318 -7.4203 -7.4203 -5.7772 -5.7772 -5.4328 -5.4328 -4.4600 -4.4600 4.5404 4.5404 4.9945 4.9945 5.0926 5.0926 9.0586 9.0586 10.5725 10.5725 11.5539 11.5539 12.0392 12.0392 k = 0.4338 0.1146 0.6124 ( 1911 PWs) bands (ev): -20.6319 -20.6319 -7.4204 -7.4204 -5.7799 -5.7799 -5.4261 -5.4261 -4.4632 -4.4632 4.5495 4.5495 4.9891 4.9891 5.0914 5.0914 8.9971 8.9971 10.6803 10.6803 11.5808 11.5808 12.0728 12.0728 k = 0.4265 0.1274 0.6124 ( 1909 PWs) bands (ev): -20.6319 -20.6319 -7.4205 -7.4205 -5.7825 -5.7825 -5.4195 -5.4195 -4.4663 -4.4663 4.5586 4.5586 4.9841 4.9841 5.0897 5.0897 8.9420 8.9420 10.7873 10.7873 11.6080 11.6080 12.1113 12.1113 k = 0.4191 0.1401 0.6124 ( 1909 PWs) bands (ev): -20.6320 -20.6320 -7.4206 -7.4206 -5.7848 -5.7848 -5.4133 -5.4133 -4.4694 -4.4694 4.5673 4.5673 4.9796 4.9796 5.0877 5.0877 8.8933 8.8933 10.8927 10.8927 11.6339 11.6339 12.1544 12.1544 k = 0.4118 0.1528 0.6124 ( 1913 PWs) bands (ev): -20.6321 -20.6321 -7.4207 -7.4207 -5.7869 -5.7869 -5.4077 -5.4077 -4.4721 -4.4721 4.5754 4.5754 4.9757 4.9757 5.0855 5.0855 8.8516 8.8516 10.9953 10.9953 11.6570 11.6570 12.1485 12.1485 k = 0.4044 0.1656 0.6124 ( 1913 PWs) bands (ev): -20.6321 -20.6321 -7.4208 -7.4208 -5.7887 -5.7887 -5.4028 -5.4028 -4.4746 -4.4746 4.5825 4.5825 4.9724 4.9724 5.0835 5.0835 8.8170 8.8170 11.0934 11.0934 11.6763 11.6763 12.0816 12.0816 k = 0.3971 0.1783 0.6124 ( 1911 PWs) bands (ev): -20.6322 -20.6322 -7.4208 -7.4208 -5.7902 -5.7902 -5.3989 -5.3989 -4.4766 -4.4766 4.5884 4.5884 4.9698 4.9698 5.0816 5.0816 8.7899 8.7899 11.1840 11.1840 11.6908 11.6908 12.0149 12.0149 k = 0.3897 0.1910 0.6124 ( 1913 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7912 -5.7912 -5.3960 -5.3960 -4.4781 -4.4781 4.5928 4.5928 4.9679 4.9679 5.0802 5.0802 8.7703 8.7703 11.2616 11.2616 11.6998 11.6998 11.9555 11.9555 k = 0.3824 0.2038 0.6124 ( 1910 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7919 -5.7919 -5.3942 -5.3942 -4.4790 -4.4790 4.5955 4.5955 4.9667 4.9667 5.0794 5.0794 8.7586 8.7586 11.3171 11.3171 11.7034 11.7034 11.9126 11.9126 k = 0.3750 0.2165 0.6124 ( 1906 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7921 -5.7921 -5.3936 -5.3936 -4.4793 -4.4793 4.5965 4.5965 4.9663 4.9663 5.0791 5.0791 8.7546 8.7546 11.3379 11.3379 11.7039 11.7039 11.8967 11.8967 k = 0.3750 0.2165 0.6124 ( 1906 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7921 -5.7921 -5.3936 -5.3936 -4.4793 -4.4793 4.5965 4.5965 4.9663 4.9663 5.0791 5.0791 8.7546 8.7546 11.3379 11.3379 11.7039 11.7039 11.8967 11.8967 k = 0.3676 0.2123 0.6004 ( 1910 PWs) bands (ev): -20.6324 -20.6324 -7.4241 -7.4241 -5.8109 -5.8109 -5.3878 -5.3878 -4.4453 -4.4453 4.5377 4.5377 4.9628 4.9628 5.0463 5.0463 8.8714 8.8714 11.2470 11.2470 11.6742 11.6742 11.8318 11.8318 k = 0.3603 0.2080 0.5884 ( 1906 PWs) bands (ev): -20.6326 -20.6326 -7.4273 -7.4273 -5.8283 -5.8283 -5.3817 -5.3817 -4.4125 -4.4125 4.4804 4.4804 4.9523 4.9523 5.0226 5.0226 8.9921 8.9921 11.1567 11.1567 11.6350 11.6350 11.7667 11.7667 k = 0.3529 0.2038 0.5764 ( 1902 PWs) bands (ev): -20.6328 -20.6328 -7.4303 -7.4303 -5.8444 -5.8444 -5.3754 -5.3754 -4.3811 -4.3811 4.4250 4.4250 4.9314 4.9314 5.0116 5.0116 9.1165 9.1165 11.0672 11.0672 11.5873 11.5873 11.7028 11.7028 k = 0.3456 0.1995 0.5643 ( 1896 PWs) bands (ev): -20.6331 -20.6331 -7.4332 -7.4332 -5.8592 -5.8592 -5.3688 -5.3688 -4.3512 -4.3512 4.3718 4.3718 4.9039 4.9039 5.0096 5.0096 9.2442 9.2442 10.9788 10.9788 11.5317 11.5317 11.6411 11.6411 k = 0.3382 0.1953 0.5523 ( 1896 PWs) bands (ev): -20.6334 -20.6334 -7.4359 -7.4359 -5.8725 -5.8725 -5.3621 -5.3621 -4.3229 -4.3229 4.3213 4.3213 4.8746 4.8746 5.0121 5.0121 9.3749 9.3749 10.8915 10.8915 11.4691 11.4691 11.5821 11.5821 k = 0.3309 0.1910 0.5403 ( 1896 PWs) bands (ev): -20.6338 -20.6338 -7.4384 -7.4384 -5.8845 -5.8845 -5.3553 -5.3553 -4.2963 -4.2963 4.2737 4.2737 4.8458 4.8458 5.0169 5.0169 9.5080 9.5080 10.8055 10.8055 11.4014 11.4014 11.5252 11.5252 k = 0.3235 0.1868 0.5283 ( 1897 PWs) bands (ev): -20.6342 -20.6342 -7.4405 -7.4405 -5.8952 -5.8952 -5.3483 -5.3483 -4.2715 -4.2715 4.2294 4.2294 4.8185 4.8185 5.0233 5.0233 9.6430 9.6430 10.7211 10.7211 11.3300 11.3300 11.4701 11.4701 k = 0.3162 0.1825 0.5163 ( 1909 PWs) bands (ev): -20.6346 -20.6346 -7.4423 -7.4423 -5.9044 -5.9044 -5.3412 -5.3412 -4.2486 -4.2486 4.1885 4.1885 4.7931 4.7931 5.0309 5.0309 9.7789 9.7789 10.6384 10.6384 11.2564 11.2564 11.4164 11.4164 k = 0.3088 0.1783 0.5043 ( 1917 PWs) bands (ev): -20.6351 -20.6351 -7.4437 -7.4437 -5.9124 -5.9124 -5.3342 -5.3342 -4.2278 -4.2278 4.1513 4.1513 4.7699 4.7699 5.0396 5.0396 9.9145 9.9145 10.5576 10.5576 11.1814 11.1814 11.3647 11.3647 k = 0.3015 0.1741 0.4923 ( 1915 PWs) bands (ev): -20.6357 -20.6357 -7.4447 -7.4447 -5.9190 -5.9190 -5.3270 -5.3270 -4.2090 -4.2090 4.1180 4.1180 4.7492 4.7492 5.0493 5.0493 10.0478 10.0478 10.4794 10.4794 11.1058 11.1058 11.3157 11.3157 k = 0.2941 0.1698 0.4803 ( 1915 PWs) bands (ev): -20.6363 -20.6363 -7.4453 -7.4453 -5.9243 -5.9243 -5.3199 -5.3199 -4.1924 -4.1924 4.0888 4.0888 4.7312 4.7312 5.0600 5.0600 10.1744 10.1744 10.4058 10.4058 11.0298 11.0298 11.2711 11.2711 k = 0.2868 0.1656 0.4683 ( 1915 PWs) bands (ev): -20.6369 -20.6369 -7.4453 -7.4453 -5.9283 -5.9283 -5.3128 -5.3128 -4.1781 -4.1781 4.0638 4.0638 4.7158 4.7158 5.0717 5.0717 10.2691 10.2691 10.3586 10.3586 10.9541 10.9541 11.2335 11.2335 k = 0.2794 0.1613 0.4563 ( 1927 PWs) bands (ev): -20.6376 -20.6376 -7.4448 -7.4448 -5.9310 -5.9310 -5.3058 -5.3058 -4.1662 -4.1662 4.0433 4.0433 4.7033 4.7033 5.0844 5.0844 10.2365 10.2365 10.4279 10.4279 10.8788 10.8788 11.2074 11.2074 k = 0.2721 0.1571 0.4443 ( 1929 PWs) bands (ev): -20.6384 -20.6384 -7.4437 -7.4437 -5.9325 -5.9325 -5.2988 -5.2988 -4.1566 -4.1566 4.0272 4.0272 4.6938 4.6938 5.0980 5.0980 10.1699 10.1699 10.5125 10.5125 10.8044 10.8044 11.1991 11.1991 k = 0.2647 0.1528 0.4323 ( 1923 PWs) bands (ev): -20.6391 -20.6391 -7.4421 -7.4421 -5.9328 -5.9328 -5.2919 -5.2919 -4.1494 -4.1494 4.0157 4.0157 4.6872 4.6872 5.1126 5.1126 10.1022 10.1022 10.5707 10.5707 10.7315 10.7315 11.2154 11.2154 k = 0.2574 0.1486 0.4203 ( 1919 PWs) bands (ev): -20.6400 -20.6400 -7.4398 -7.4398 -5.9319 -5.9319 -5.2852 -5.2852 -4.1447 -4.1447 4.0089 4.0089 4.6836 4.6836 5.1281 5.1281 10.0358 10.0358 10.5933 10.5933 10.6628 10.6628 11.2580 11.2580 k = 0.2500 0.1443 0.4082 ( 1923 PWs) bands (ev): -20.6409 -20.6409 -7.4370 -7.4370 -5.9298 -5.9298 -5.2786 -5.2786 -4.1424 -4.1424 4.0069 4.0069 4.6832 4.6832 5.1446 5.1446 9.9715 9.9715 10.5678 10.5678 10.6144 10.6144 11.3197 11.3197 k = 0.2426 0.1401 0.3962 ( 1923 PWs) bands (ev): -20.6418 -20.6418 -7.4335 -7.4335 -5.9265 -5.9265 -5.2721 -5.2721 -4.1427 -4.1427 4.0096 4.0096 4.6858 4.6858 5.1620 5.1620 9.9095 9.9095 10.5051 10.5051 10.5840 10.5840 11.3872 11.3872 k = 0.2353 0.1358 0.3842 ( 1923 PWs) bands (ev): -20.6427 -20.6427 -7.4294 -7.4294 -5.9221 -5.9221 -5.2657 -5.2657 -4.1455 -4.1455 4.0171 4.0171 4.6915 4.6915 5.1803 5.1803 9.8499 9.8499 10.4372 10.4372 10.5471 10.5471 11.4467 11.4467 k = 0.2279 0.1316 0.3722 ( 1917 PWs) bands (ev): -20.6437 -20.6437 -7.4247 -7.4247 -5.9165 -5.9165 -5.2596 -5.2596 -4.1508 -4.1508 4.0294 4.0294 4.7004 4.7004 5.1995 5.1995 9.7929 9.7929 10.3696 10.3696 10.5036 10.5036 11.4852 11.4852 k = 0.2206 0.1274 0.3602 ( 1913 PWs) bands (ev): -20.6448 -20.6448 -7.4195 -7.4195 -5.9098 -5.9098 -5.2536 -5.2536 -4.1585 -4.1585 4.0465 4.0465 4.7124 4.7124 5.2195 5.2195 9.7384 9.7384 10.3031 10.3031 10.4555 10.4555 11.4911 11.4911 k = 0.2132 0.1231 0.3482 ( 1917 PWs) bands (ev): -20.6459 -20.6459 -7.4136 -7.4136 -5.9019 -5.9019 -5.2479 -5.2479 -4.1687 -4.1687 4.0683 4.0683 4.7274 4.7274 5.2403 5.2403 9.6867 9.6867 10.2380 10.2380 10.4045 10.4045 11.4587 11.4587 k = 0.2059 0.1189 0.3362 ( 1919 PWs) bands (ev): -20.6470 -20.6470 -7.4072 -7.4072 -5.8928 -5.8928 -5.2423 -5.2423 -4.1814 -4.1814 4.0948 4.0948 4.7455 4.7455 5.2619 5.2619 9.6377 9.6377 10.1745 10.1745 10.3517 10.3517 11.3915 11.3915 k = 0.1985 0.1146 0.3242 ( 1917 PWs) bands (ev): -20.6481 -20.6481 -7.4003 -7.4003 -5.8826 -5.8826 -5.2370 -5.2370 -4.1964 -4.1964 4.1258 4.1258 4.7666 4.7666 5.2841 5.2841 9.5915 9.5915 10.1127 10.1127 10.2975 10.2975 11.2998 11.2998 k = 0.1912 0.1104 0.3122 ( 1921 PWs) bands (ev): -20.6493 -20.6493 -7.3929 -7.3929 -5.8713 -5.8713 -5.2318 -5.2318 -4.2137 -4.2137 4.1614 4.1614 4.7907 4.7907 5.3069 5.3069 9.5481 9.5481 10.0526 10.0526 10.2424 10.2424 11.1935 11.1935 k = 0.1838 0.1061 0.3002 ( 1923 PWs) bands (ev): -20.6504 -20.6504 -7.3851 -7.3851 -5.8587 -5.8587 -5.2269 -5.2269 -4.2332 -4.2332 4.2012 4.2012 4.8176 4.8176 5.3303 5.3303 9.5077 9.5077 9.9944 9.9944 10.1865 10.1865 11.0800 11.0800 k = 0.1765 0.1019 0.2882 ( 1927 PWs) bands (ev): -20.6516 -20.6516 -7.3769 -7.3769 -5.8450 -5.8450 -5.2223 -5.2223 -4.2549 -4.2549 4.2452 4.2452 4.8472 4.8472 5.3542 5.3542 9.4702 9.4702 9.9381 9.9381 10.1299 10.1299 10.9637 10.9637 k = 0.1691 0.0976 0.2762 ( 1919 PWs) bands (ev): -20.6528 -20.6528 -7.3684 -7.3684 -5.8301 -5.8301 -5.2178 -5.2178 -4.2786 -4.2786 4.2932 4.2932 4.8795 4.8795 5.3785 5.3785 9.4356 9.4356 9.8838 9.8838 10.0727 10.0727 10.8476 10.8476 k = 0.1618 0.0934 0.2642 ( 1921 PWs) bands (ev): -20.6540 -20.6540 -7.3596 -7.3596 -5.8140 -5.8140 -5.2136 -5.2136 -4.3044 -4.3044 4.3450 4.3450 4.9144 4.9144 5.4031 5.4031 9.4040 9.4040 9.8314 9.8314 10.0148 10.0148 10.7334 10.7334 k = 0.1544 0.0891 0.2522 ( 1925 PWs) bands (ev): -20.6552 -20.6552 -7.3507 -7.3507 -5.7966 -5.7966 -5.2096 -5.2096 -4.3320 -4.3320 4.4003 4.4003 4.9517 4.9517 5.4280 5.4280 9.3754 9.3754 9.7811 9.7811 9.9559 9.9559 10.6222 10.6222 k = 0.1471 0.0849 0.2401 ( 1923 PWs) bands (ev): -20.6564 -20.6564 -7.3415 -7.3415 -5.7780 -5.7780 -5.2058 -5.2058 -4.3614 -4.3614 4.4588 4.4588 4.9912 4.9912 5.4530 5.4530 9.3497 9.3497 9.7328 9.7328 9.8962 9.8962 10.5149 10.5149 k = 0.1397 0.0807 0.2281 ( 1923 PWs) bands (ev): -20.6575 -20.6575 -7.3323 -7.3323 -5.7582 -5.7582 -5.2023 -5.2023 -4.3926 -4.3926 4.5202 4.5202 5.0329 5.0329 5.4781 5.4781 9.3269 9.3269 9.6866 9.6866 9.8353 9.8353 10.4118 10.4118 k = 0.1324 0.0764 0.2161 ( 1923 PWs) bands (ev): -20.6587 -20.6587 -7.3231 -7.3231 -5.7371 -5.7371 -5.1990 -5.1990 -4.4252 -4.4252 4.5842 4.5842 5.0764 5.0764 5.5032 5.5032 9.3070 9.3070 9.6424 9.6424 9.7734 9.7734 10.3131 10.3131 k = 0.1250 0.0722 0.2041 ( 1923 PWs) bands (ev): -20.6598 -20.6598 -7.3139 -7.3139 -5.7147 -5.7147 -5.1959 -5.1959 -4.4594 -4.4594 4.6502 4.6502 5.1218 5.1218 5.5283 5.5283 9.2898 9.2898 9.6002 9.6002 9.7105 9.7105 10.2187 10.2187 k = 0.1176 0.0679 0.1921 ( 1923 PWs) bands (ev): -20.6609 -20.6609 -7.3048 -7.3048 -5.6911 -5.6911 -5.1930 -5.1930 -4.4949 -4.4949 4.7179 4.7179 5.1687 5.1687 5.5532 5.5532 9.2753 9.2753 9.5598 9.5598 9.6469 9.6469 10.1282 10.1282 k = 0.1103 0.0637 0.1801 ( 1925 PWs) bands (ev): -20.6620 -20.6620 -7.2960 -7.2960 -5.6661 -5.6661 -5.1903 -5.1903 -4.5316 -4.5316 4.7865 4.7865 5.2170 5.2170 5.5779 5.5779 9.2634 9.2634 9.5203 9.5203 9.5835 9.5835 10.0412 10.0412 k = 0.1029 0.0594 0.1681 ( 1933 PWs) bands (ev): -20.6630 -20.6630 -7.2873 -7.2873 -5.6399 -5.6399 -5.1879 -5.1879 -4.5694 -4.5694 4.8554 4.8554 5.2665 5.2665 5.6024 5.6024 9.2538 9.2538 9.4791 9.4791 9.5234 9.5234 9.9571 9.9571 k = 0.0956 0.0552 0.1561 ( 1929 PWs) bands (ev): -20.6640 -20.6640 -7.2790 -7.2790 -5.6124 -5.6124 -5.1856 -5.1856 -4.6082 -4.6082 4.9239 4.9239 5.3171 5.3171 5.6266 5.6266 9.2464 9.2464 9.4288 9.4288 9.4741 9.4741 9.8753 9.8753 k = 0.0882 0.0509 0.1441 ( 1923 PWs) bands (ev): -20.6649 -20.6649 -7.2711 -7.2711 -5.5836 -5.5836 -5.1835 -5.1835 -4.6479 -4.6479 4.9909 4.9909 5.3685 5.3685 5.6504 5.6504 9.2410 9.2410 9.3680 9.3680 9.4375 9.4375 9.7958 9.7958 k = 0.0809 0.0467 0.1321 ( 1915 PWs) bands (ev): -20.6657 -20.6657 -7.2636 -7.2636 -5.5536 -5.5536 -5.1817 -5.1817 -4.6884 -4.6884 5.0557 5.0557 5.4207 5.4207 5.6738 5.6738 9.2369 9.2369 9.3034 9.3034 9.4073 9.4073 9.7187 9.7187 k = 0.0735 0.0425 0.1201 ( 1915 PWs) bands (ev): -20.6665 -20.6665 -7.2565 -7.2565 -5.5223 -5.5223 -5.1800 -5.1800 -4.7295 -4.7295 5.1170 5.1170 5.4733 5.4733 5.6967 5.6967 9.2278 9.2278 9.2442 9.2442 9.3807 9.3807 9.6448 9.6448 k = 0.0662 0.0382 0.1081 ( 1919 PWs) bands (ev): -20.6673 -20.6673 -7.2500 -7.2500 -5.4899 -5.4899 -5.1784 -5.1784 -4.7711 -4.7711 5.1740 5.1740 5.5260 5.5260 5.7189 5.7189 9.1685 9.1685 9.2361 9.2361 9.3569 9.3569 9.5751 9.5751 k = 0.0588 0.0340 0.0961 ( 1919 PWs) bands (ev): -20.6680 -20.6680 -7.2441 -7.2441 -5.4564 -5.4564 -5.1771 -5.1771 -4.8131 -4.8131 5.2258 5.2258 5.5783 5.5783 5.7404 5.7404 9.1032 9.1032 9.2356 9.2356 9.3357 9.3357 9.5111 9.5111 k = 0.0515 0.0297 0.0841 ( 1915 PWs) bands (ev): -20.6686 -20.6686 -7.2388 -7.2388 -5.4217 -5.4217 -5.1759 -5.1759 -4.8553 -4.8553 5.2716 5.2716 5.6293 5.6293 5.7607 5.7607 9.0391 9.0391 9.2359 9.2359 9.3169 9.3169 9.4540 9.4540 k = 0.0441 0.0255 0.0720 ( 1917 PWs) bands (ev): -20.6691 -20.6691 -7.2341 -7.2341 -5.3860 -5.3860 -5.1749 -5.1749 -4.8978 -4.8978 5.3112 5.3112 5.6779 5.6779 5.7796 5.7796 8.9778 8.9778 9.2364 9.2364 9.3000 9.3000 9.4052 9.4052 k = 0.0368 0.0212 0.0600 ( 1915 PWs) bands (ev): -20.6696 -20.6696 -7.2300 -7.2300 -5.3494 -5.3494 -5.1741 -5.1741 -4.9402 -4.9402 5.3444 5.3444 5.7228 5.7228 5.7967 5.7967 8.9213 8.9213 9.2367 9.2367 9.2847 9.2847 9.3656 9.3656 k = 0.0294 0.0170 0.0480 ( 1917 PWs) bands (ev): -20.6699 -20.6699 -7.2267 -7.2267 -5.3118 -5.3118 -5.1734 -5.1734 -4.9825 -4.9825 5.3711 5.3711 5.7624 5.7624 5.8116 5.8116 8.8713 8.8713 9.2365 9.2365 9.2702 9.2702 9.3361 9.3361 k = 0.0221 0.0127 0.0360 ( 1917 PWs) bands (ev): -20.6702 -20.6702 -7.2241 -7.2241 -5.2736 -5.2736 -5.1728 -5.1728 -5.0245 -5.0245 5.3916 5.3916 5.7952 5.7952 5.8238 5.8238 8.8299 8.8299 9.2358 9.2358 9.2563 9.2563 9.3167 9.3167 k = 0.0147 0.0085 0.0240 ( 1917 PWs) bands (ev): -20.6704 -20.6704 -7.2222 -7.2222 -5.2350 -5.2350 -5.1725 -5.1725 -5.0658 -5.0658 5.4061 5.4061 5.8198 5.8198 5.8328 5.8328 8.7989 8.7989 9.2349 9.2349 9.2445 9.2445 9.3055 9.3055 k = 0.0074 0.0042 0.0120 ( 1917 PWs) bands (ev): -20.6706 -20.6706 -7.2211 -7.2211 -5.1972 -5.1972 -5.1722 -5.1722 -5.1052 -5.1052 5.4147 5.4147 5.8351 5.8351 5.8383 5.8383 8.7796 8.7796 9.2341 9.2341 9.2365 9.2365 9.3000 9.3000 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -20.6706 -20.6706 -7.2207 -7.2207 -5.1722 -5.1722 -5.1722 -5.1722 -5.1308 -5.1308 5.4175 5.4175 5.8402 5.8402 5.8402 5.8402 8.7731 8.7731 9.2338 9.2338 9.2338 9.2338 9.2984 9.2984 k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -20.6706 -20.6706 -7.2207 -7.2207 -5.1722 -5.1722 -5.1722 -5.1722 -5.1308 -5.1308 5.4175 5.4175 5.8402 5.8402 5.8402 5.8402 8.7731 8.7731 9.2338 9.2338 9.2338 9.2338 9.2984 9.2984 k = 0.0119 0.0069 0.0049 ( 1917 PWs) bands (ev): -20.6706 -20.6706 -7.2211 -7.2211 -5.1969 -5.1969 -5.1722 -5.1722 -5.1056 -5.1056 5.4147 5.4147 5.8357 5.8357 5.8378 5.8378 8.7795 8.7795 9.2347 9.2347 9.2359 9.2359 9.3000 9.3000 k = 0.0238 0.0137 0.0097 ( 1917 PWs) bands (ev): -20.6704 -20.6704 -7.2222 -7.2222 -5.2345 -5.2345 -5.1723 -5.1723 -5.0665 -5.0665 5.4063 5.4063 5.8222 5.8222 5.8307 5.8307 8.7985 8.7985 9.2375 9.2375 9.2423 9.2423 9.3048 9.3048 k = 0.0357 0.0206 0.0146 ( 1917 PWs) bands (ev): -20.6702 -20.6702 -7.2241 -7.2241 -5.2729 -5.2729 -5.1725 -5.1725 -5.0256 -5.0256 5.3924 5.3924 5.8004 5.8004 5.8189 5.8189 8.8294 8.8294 9.2423 9.2423 9.2530 9.2530 9.3131 9.3131 k = 0.0476 0.0275 0.0194 ( 1917 PWs) bands (ev): -20.6699 -20.6699 -7.2266 -7.2266 -5.3111 -5.3111 -5.1728 -5.1728 -4.9839 -4.9839 5.3728 5.3728 5.7711 5.7711 5.8027 5.8027 8.8708 8.8708 9.2492 9.2492 9.2678 9.2678 9.3252 9.3252 k = 0.0595 0.0344 0.0243 ( 1923 PWs) bands (ev): -20.6696 -20.6696 -7.2299 -7.2299 -5.3486 -5.3486 -5.1732 -5.1732 -4.9419 -4.9419 5.3478 5.3478 5.7352 5.7352 5.7822 5.7822 8.9210 8.9210 9.2592 9.2592 9.2866 9.2866 9.3414 9.3414 k = 0.0714 0.0412 0.0292 ( 1919 PWs) bands (ev): -20.6691 -20.6691 -7.2339 -7.2339 -5.3855 -5.3855 -5.1736 -5.1736 -4.8996 -4.8996 5.3172 5.3172 5.6941 5.6941 5.7579 5.7579 8.9769 8.9769 9.2742 9.2742 9.3095 9.3095 9.3619 9.3619 k = 0.0833 0.0481 0.0340 ( 1913 PWs) bands (ev): -20.6686 -20.6686 -7.2386 -7.2386 -5.4215 -5.4215 -5.1741 -5.1741 -4.8572 -4.8572 5.2812 5.2812 5.6489 5.6489 5.7300 5.7300 9.0342 9.0342 9.2974 9.2974 9.3361 9.3361 9.3867 9.3867 k = 0.0952 0.0550 0.0389 ( 1901 PWs) bands (ev): -20.6680 -20.6680 -7.2439 -7.2439 -5.4567 -5.4567 -5.1747 -5.1747 -4.8147 -4.8147 5.2398 5.2398 5.6009 5.6009 5.6990 5.6990 9.0868 9.0868 9.3337 9.3337 9.3666 9.3666 9.4164 9.4164 k = 0.1071 0.0619 0.0437 ( 1913 PWs) bands (ev): -20.6673 -20.6673 -7.2499 -7.2499 -5.4909 -5.4909 -5.1753 -5.1753 -4.7724 -4.7724 5.1932 5.1932 5.5512 5.5512 5.6651 5.6651 9.1290 9.1290 9.3863 9.3863 9.4007 9.4007 9.4523 9.4523 k = 0.1190 0.0687 0.0486 ( 1913 PWs) bands (ev): -20.6666 -20.6666 -7.2565 -7.2565 -5.5242 -5.5242 -5.1760 -5.1760 -4.7302 -4.7302 5.1417 5.1417 5.5006 5.5006 5.6288 5.6288 9.1601 9.1601 9.4383 9.4383 9.4489 9.4489 9.5010 9.5010 k = 0.1310 0.0756 0.0535 ( 1919 PWs) bands (ev): -20.6658 -20.6658 -7.2636 -7.2636 -5.5564 -5.5564 -5.1768 -5.1768 -4.6882 -4.6882 5.0858 5.0858 5.4499 5.4499 5.5905 5.5905 9.1834 9.1834 9.4795 9.4795 9.5037 9.5037 9.5759 9.5759 k = 0.1429 0.0825 0.0583 ( 1922 PWs) bands (ev): -20.6650 -20.6650 -7.2714 -7.2714 -5.5876 -5.5876 -5.1776 -5.1776 -4.6465 -4.6465 5.0259 5.0259 5.3997 5.3997 5.5506 5.5506 9.2027 9.2027 9.5240 9.5240 9.5517 9.5517 9.6718 9.6718 k = 0.1548 0.0894 0.0632 ( 1931 PWs) bands (ev): -20.6641 -20.6641 -7.2796 -7.2796 -5.6177 -5.6177 -5.1785 -5.1785 -4.6052 -4.6052 4.9627 4.9627 5.3501 5.3501 5.5093 5.5093 9.2206 9.2206 9.5719 9.5719 9.6000 9.6000 9.7783 9.7783 k = 0.1667 0.0962 0.0680 ( 1931 PWs) bands (ev): -20.6631 -20.6631 -7.2882 -7.2882 -5.6467 -5.6467 -5.1794 -5.1794 -4.5643 -4.5643 4.8970 4.8970 5.3013 5.3013 5.4671 5.4671 9.2387 9.2387 9.6231 9.6231 9.6507 9.6507 9.8913 9.8913 k = 0.1786 0.1031 0.0729 ( 1931 PWs) bands (ev): -20.6621 -20.6621 -7.2974 -7.2974 -5.6745 -5.6745 -5.1804 -5.1804 -4.5240 -4.5240 4.8293 4.8293 5.2535 5.2535 5.4242 5.4242 9.2579 9.2579 9.6775 9.6775 9.7042 9.7042 10.0086 10.0086 k = 0.1905 0.1100 0.0778 ( 1922 PWs) bands (ev): -20.6611 -20.6611 -7.3068 -7.3068 -5.7013 -5.7013 -5.1813 -5.1813 -4.4843 -4.4843 4.7604 4.7604 5.2067 5.2067 5.3811 5.3811 9.2789 9.2789 9.7350 9.7350 9.7607 9.7607 10.1287 10.1287 k = 0.2024 0.1168 0.0826 ( 1922 PWs) bands (ev): -20.6601 -20.6601 -7.3166 -7.3166 -5.7269 -5.7269 -5.1824 -5.1824 -4.4453 -4.4453 4.6909 4.6909 5.1610 5.1610 5.3378 5.3378 9.3022 9.3022 9.7955 9.7955 9.8203 9.8203 10.2507 10.2507 k = 0.2143 0.1237 0.0875 ( 1928 PWs) bands (ev): -20.6590 -20.6590 -7.3267 -7.3267 -5.7513 -5.7513 -5.1834 -5.1834 -4.4071 -4.4071 4.6213 4.6213 5.1163 5.1163 5.2947 5.2947 9.3281 9.3281 9.8590 9.8590 9.8829 9.8829 10.3734 10.3734 k = 0.2262 0.1306 0.0923 ( 1928 PWs) bands (ev): -20.6579 -20.6579 -7.3369 -7.3369 -5.7746 -5.7746 -5.1844 -5.1844 -4.3697 -4.3697 4.5521 4.5521 5.0727 5.0727 5.2521 5.2521 9.3568 9.3568 9.9255 9.9255 9.9484 9.9484 10.4959 10.4959 k = 0.2381 0.1375 0.0972 ( 1922 PWs) bands (ev): -20.6567 -20.6567 -7.3474 -7.3474 -5.7967 -5.7967 -5.1855 -5.1855 -4.3333 -4.3333 4.4837 4.4837 5.0304 5.0304 5.2100 5.2100 9.3885 9.3885 9.9947 9.9947 10.0168 10.0168 10.6172 10.6172 k = 0.2500 0.1443 0.1021 ( 1928 PWs) bands (ev): -20.6556 -20.6556 -7.3579 -7.3579 -5.8177 -5.8177 -5.1866 -5.1866 -4.2978 -4.2978 4.4165 4.4165 4.9892 4.9892 5.1688 5.1688 9.4234 9.4234 10.0665 10.0665 10.0880 10.0880 10.7362 10.7362 k = 0.2619 0.1512 0.1069 ( 1922 PWs) bands (ev): -20.6545 -20.6545 -7.3684 -7.3684 -5.8376 -5.8376 -5.1876 -5.1876 -4.2634 -4.2634 4.3509 4.3509 4.9494 4.9494 5.1286 5.1286 9.4616 9.4616 10.1409 10.1409 10.1617 10.1617 10.8518 10.8518 k = 0.2738 0.1581 0.1118 ( 1916 PWs) bands (ev): -20.6534 -20.6534 -7.3789 -7.3789 -5.8563 -5.8563 -5.1887 -5.1887 -4.2302 -4.2302 4.2870 4.2870 4.9110 4.9110 5.0895 5.0895 9.5032 9.5032 10.2176 10.2176 10.2380 10.2380 10.9627 10.9627 k = 0.2857 0.1650 0.1166 ( 1910 PWs) bands (ev): -20.6523 -20.6523 -7.3893 -7.3893 -5.8739 -5.8739 -5.1897 -5.1897 -4.1981 -4.1981 4.2251 4.2251 4.8741 4.8741 5.0517 5.0517 9.5483 9.5483 10.2965 10.2965 10.3165 10.3165 11.0674 11.0674 k = 0.2976 0.1718 0.1215 ( 1910 PWs) bands (ev): -20.6512 -20.6512 -7.3996 -7.3996 -5.8904 -5.8904 -5.1908 -5.1908 -4.1674 -4.1674 4.1655 4.1655 4.8387 4.8387 5.0154 5.0154 9.5968 9.5968 10.3774 10.3774 10.3971 10.3971 11.1644 11.1644 k = 0.3095 0.1787 0.1264 ( 1913 PWs) bands (ev): -20.6501 -20.6501 -7.4097 -7.4097 -5.9059 -5.9059 -5.1918 -5.1918 -4.1379 -4.1379 4.1084 4.1084 4.8049 4.8049 4.9806 4.9806 9.6488 9.6488 10.4599 10.4599 10.4796 10.4796 11.2521 11.2521 k = 0.3214 0.1856 0.1312 ( 1913 PWs) bands (ev): -20.6491 -20.6491 -7.4194 -7.4194 -5.9203 -5.9203 -5.1927 -5.1927 -4.1099 -4.1099 4.0540 4.0540 4.7728 4.7728 4.9474 4.9474 9.7042 9.7042 10.5439 10.5439 10.5636 10.5636 11.3288 11.3288 k = 0.3333 0.1925 0.1361 ( 1922 PWs) bands (ev): -20.6481 -20.6481 -7.4289 -7.4289 -5.9337 -5.9337 -5.1937 -5.1937 -4.0834 -4.0834 4.0024 4.0024 4.7425 4.7425 4.9160 4.9160 9.7630 9.7630 10.6290 10.6290 10.6489 10.6489 11.3929 11.3929 k = 0.3452 0.1993 0.1409 ( 1913 PWs) bands (ev): -20.6471 -20.6471 -7.4380 -7.4380 -5.9460 -5.9460 -5.1945 -5.1945 -4.0584 -4.0584 3.9537 3.9537 4.7140 4.7140 4.8864 4.8864 9.8252 9.8252 10.7147 10.7147 10.7349 10.7349 11.4430 11.4430 k = 0.3571 0.2062 0.1458 ( 1913 PWs) bands (ev): -20.6462 -20.6462 -7.4466 -7.4466 -5.9573 -5.9573 -5.1954 -5.1954 -4.0350 -4.0350 3.9081 3.9081 4.6874 4.6874 4.8588 4.8588 9.8907 9.8907 10.8005 10.8005 10.8213 10.8213 11.4780 11.4780 k = 0.3690 0.2131 0.1507 ( 1916 PWs) bands (ev): -20.6454 -20.6454 -7.4547 -7.4547 -5.9677 -5.9677 -5.1962 -5.1962 -4.0133 -4.0133 3.8658 3.8658 4.6627 4.6627 4.8331 4.8331 9.9592 9.9592 10.8860 10.8860 10.9074 10.9074 11.4974 11.4974 k = 0.3810 0.2199 0.1555 ( 1916 PWs) bands (ev): -20.6446 -20.6446 -7.4623 -7.4623 -5.9771 -5.9771 -5.1969 -5.1969 -3.9933 -3.9933 3.8268 3.8268 4.6400 4.6400 4.8095 4.8095 10.0306 10.0306 10.9703 10.9703 10.9925 10.9925 11.5012 11.5012 k = 0.3929 0.2268 0.1604 ( 1916 PWs) bands (ev): -20.6438 -20.6438 -7.4693 -7.4693 -5.9855 -5.9855 -5.1976 -5.1976 -3.9750 -3.9750 3.7912 3.7912 4.6193 4.6193 4.7879 4.7879 10.1048 10.1048 11.0526 11.0526 11.0756 11.0756 11.4901 11.4901 k = 0.4048 0.2337 0.1652 ( 1913 PWs) bands (ev): -20.6432 -20.6432 -7.4757 -7.4757 -5.9930 -5.9930 -5.1982 -5.1982 -3.9585 -3.9585 3.7591 3.7591 4.6007 4.6007 4.7685 4.7685 10.1814 10.1814 11.1321 11.1321 11.1553 11.1553 11.4656 11.4656 k = 0.4167 0.2406 0.1701 ( 1925 PWs) bands (ev): -20.6426 -20.6426 -7.4814 -7.4814 -5.9996 -5.9996 -5.1988 -5.1988 -3.9438 -3.9438 3.7306 3.7306 4.5842 4.5842 4.7513 4.7513 10.2600 10.2600 11.2075 11.2075 11.2294 11.2294 11.4306 11.4306 k = 0.4286 0.2474 0.1750 ( 1925 PWs) bands (ev): -20.6420 -20.6420 -7.4864 -7.4864 -6.0053 -6.0053 -5.1993 -5.1993 -3.9311 -3.9311 3.7058 3.7058 4.5699 4.5699 4.7363 4.7363 10.3402 10.3402 11.2775 11.2775 11.2896 11.2896 11.3935 11.3935 k = 0.4405 0.2543 0.1798 ( 1925 PWs) bands (ev): -20.6416 -20.6416 -7.4907 -7.4907 -6.0100 -6.0100 -5.1997 -5.1997 -3.9202 -3.9202 3.6847 3.6847 4.5577 4.5577 4.7236 4.7236 10.4212 10.4212 11.2938 11.2938 11.3408 11.3408 11.3974 11.3974 k = 0.4524 0.2612 0.1847 ( 1925 PWs) bands (ev): -20.6412 -20.6412 -7.4943 -7.4943 -6.0139 -6.0139 -5.2001 -5.2001 -3.9113 -3.9113 3.6673 3.6673 4.5477 4.5477 4.7131 4.7131 10.5019 10.5019 11.2424 11.2424 11.3956 11.3956 11.4425 11.4425 k = 0.4643 0.2681 0.1895 ( 1919 PWs) bands (ev): -20.6409 -20.6409 -7.4971 -7.4971 -6.0170 -6.0170 -5.2003 -5.2003 -3.9043 -3.9043 3.6538 3.6538 4.5399 4.5399 4.7050 4.7050 10.5802 10.5802 11.1795 11.1795 11.4405 11.4405 11.4861 11.4861 k = 0.4762 0.2749 0.1944 ( 1916 PWs) bands (ev): -20.6407 -20.6407 -7.4991 -7.4991 -6.0191 -6.0191 -5.2005 -5.2005 -3.8993 -3.8993 3.6441 3.6441 4.5343 4.5343 4.6992 4.6992 10.6524 10.6524 11.1167 11.1167 11.4739 11.4739 11.5198 11.5198 k = 0.4881 0.2818 0.1993 ( 1916 PWs) bands (ev): -20.6406 -20.6406 -7.5003 -7.5003 -6.0204 -6.0204 -5.2006 -5.2006 -3.8963 -3.8963 3.6383 3.6383 4.5310 4.5310 4.6957 4.6957 10.7092 10.7092 11.0650 11.0650 11.4944 11.4944 11.5408 11.5408 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.5007 -7.5007 -6.0208 -6.0208 -5.2007 -5.2007 -3.8953 -3.8953 3.6364 3.6364 4.5299 4.5299 4.6945 4.6945 10.7326 10.7326 11.0433 11.0433 11.5014 11.5014 11.5480 11.5480 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.5007 -7.5007 -6.0208 -6.0208 -5.2007 -5.2007 -3.8953 -3.8953 3.6364 3.6364 4.5299 4.5299 4.6945 4.6945 10.7326 10.7326 11.0433 11.0433 11.5014 11.5014 11.5480 11.5480 k = 0.5042 0.2766 0.2109 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.5005 -7.5005 -6.0206 -6.0206 -5.2010 -5.2010 -3.8964 -3.8964 3.6382 3.6382 4.5307 4.5307 4.6953 4.6953 10.7259 10.7259 11.0407 11.0407 11.5044 11.5044 11.5516 11.5516 k = 0.5083 0.2646 0.2177 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.4999 -7.4999 -6.0199 -6.0199 -5.2021 -5.2021 -3.8996 -3.8996 3.6436 3.6436 4.5332 4.5332 4.6975 4.6975 10.7063 10.7063 11.0330 11.0330 11.5098 11.5098 11.5653 11.5653 k = 0.5125 0.2526 0.2245 ( 1914 PWs) bands (ev): -20.6404 -20.6404 -7.4990 -7.4990 -6.0187 -6.0187 -5.2040 -5.2040 -3.9050 -3.9050 3.6526 3.6526 4.5374 4.5374 4.7013 4.7013 10.6760 10.6760 11.0198 11.0198 11.5126 11.5126 11.5928 11.5928 k = 0.5167 0.2406 0.2313 ( 1916 PWs) bands (ev): -20.6402 -20.6402 -7.4977 -7.4977 -6.0171 -6.0171 -5.2065 -5.2065 -3.9125 -3.9125 3.6651 3.6651 4.5431 4.5431 4.7065 4.7065 10.6371 10.6371 11.0014 11.0014 11.5122 11.5122 11.6327 11.6327 k = 0.5208 0.2285 0.2381 ( 1914 PWs) bands (ev): -20.6401 -20.6401 -7.4961 -7.4961 -6.0150 -6.0150 -5.2098 -5.2098 -3.9221 -3.9221 3.6809 3.6809 4.5505 4.5505 4.7131 4.7131 10.5914 10.5914 10.9786 10.9786 11.5100 11.5100 11.6813 11.6813 k = 0.5250 0.2165 0.2449 ( 1914 PWs) bands (ev): -20.6399 -20.6399 -7.4941 -7.4941 -6.0123 -6.0123 -5.2138 -5.2138 -3.9336 -3.9336 3.7001 3.7001 4.5594 4.5594 4.7212 4.7212 10.5403 10.5403 10.9526 10.9526 11.5068 11.5068 11.7358 11.7358 k = 0.5292 0.2045 0.2518 ( 1920 PWs) bands (ev): -20.6396 -20.6396 -7.4919 -7.4919 -6.0092 -6.0092 -5.2184 -5.2184 -3.9470 -3.9470 3.7224 3.7224 4.5698 4.5698 4.7306 4.7306 10.4847 10.4847 10.9249 10.9249 11.5033 11.5033 11.7934 11.7934 k = 0.5333 0.1925 0.2586 ( 1915 PWs) bands (ev): -20.6394 -20.6394 -7.4893 -7.4893 -6.0055 -6.0055 -5.2236 -5.2236 -3.9622 -3.9622 3.7476 3.7476 4.5816 4.5816 4.7413 4.7413 10.4249 10.4249 10.8971 10.8971 11.4999 11.4999 11.8518 11.8518 k = 0.5375 0.1804 0.2654 ( 1916 PWs) bands (ev): -20.6391 -20.6391 -7.4865 -7.4865 -6.0013 -6.0013 -5.2295 -5.2295 -3.9791 -3.9791 3.7757 3.7757 4.5947 4.5947 4.7532 4.7532 10.3614 10.3614 10.8704 10.8704 11.4969 11.4969 11.9088 11.9088 k = 0.5417 0.1684 0.2722 ( 1914 PWs) bands (ev): -20.6388 -20.6388 -7.4835 -7.4835 -5.9965 -5.9965 -5.2359 -5.2359 -3.9976 -3.9976 3.8063 3.8063 4.6091 4.6091 4.7662 4.7662 10.2942 10.2942 10.8463 10.8463 11.4946 11.4946 11.9619 11.9619 k = 0.5458 0.1564 0.2790 ( 1922 PWs) bands (ev): -20.6384 -20.6384 -7.4802 -7.4802 -5.9911 -5.9911 -5.2428 -5.2428 -4.0175 -4.0175 3.8392 3.8392 4.6247 4.6247 4.7802 4.7802 10.2237 10.2237 10.8257 10.8257 11.4934 11.4934 12.0088 12.0088 k = 0.5500 0.1443 0.2858 ( 1922 PWs) bands (ev): -20.6381 -20.6381 -7.4768 -7.4768 -5.9851 -5.9851 -5.2503 -5.2503 -4.0387 -4.0387 3.8743 3.8743 4.6413 4.6413 4.7952 4.7952 10.1502 10.1502 10.8094 10.8094 11.4936 11.4936 12.0468 12.0468 k = 0.5542 0.1323 0.2926 ( 1922 PWs) bands (ev): -20.6377 -20.6377 -7.4733 -7.4733 -5.9785 -5.9785 -5.2582 -5.2582 -4.0611 -4.0611 3.9112 3.9112 4.6590 4.6590 4.8109 4.8109 10.0741 10.0741 10.7979 10.7979 11.4952 11.4952 12.0739 12.0739 k = 0.5583 0.1203 0.2994 ( 1924 PWs) bands (ev): -20.6373 -20.6373 -7.4697 -7.4697 -5.9713 -5.9713 -5.2664 -5.2664 -4.0845 -4.0845 3.9497 3.9497 4.6776 4.6776 4.8272 4.8272 9.9958 9.9958 10.7915 10.7915 11.4987 11.4987 12.0885 12.0885 k = 0.5625 0.1083 0.3062 ( 1916 PWs) bands (ev): -20.6369 -20.6369 -7.4660 -7.4660 -5.9634 -5.9634 -5.2750 -5.2750 -4.1087 -4.1087 3.9896 3.9896 4.6970 4.6970 4.8441 4.8441 9.9158 9.9158 10.7905 10.7905 11.5041 11.5041 12.0899 12.0899 k = 0.5667 0.0962 0.3130 ( 1922 PWs) bands (ev): -20.6365 -20.6365 -7.4623 -7.4623 -5.9549 -5.9549 -5.2839 -5.2839 -4.1337 -4.1337 4.0306 4.0306 4.7171 4.7171 4.8612 4.8612 9.8345 9.8345 10.7950 10.7950 11.5116 11.5116 12.0788 12.0788 k = 0.5708 0.0842 0.3198 ( 1922 PWs) bands (ev): -20.6361 -20.6361 -7.4585 -7.4585 -5.9458 -5.9458 -5.2930 -5.2930 -4.1593 -4.1593 4.0724 4.0724 4.7379 4.7379 4.8785 4.8785 9.7523 9.7523 10.8050 10.8050 11.5214 11.5214 12.0570 12.0570 k = 0.5750 0.0722 0.3266 ( 1924 PWs) bands (ev): -20.6357 -20.6357 -7.4549 -7.4549 -5.9360 -5.9360 -5.3023 -5.3023 -4.1854 -4.1854 4.1149 4.1149 4.7592 4.7592 4.8957 4.8957 9.6698 9.6698 10.8204 10.8204 11.5335 11.5335 12.0270 12.0270 k = 0.5792 0.0601 0.3334 ( 1918 PWs) bands (ev): -20.6353 -20.6353 -7.4512 -7.4512 -5.9256 -5.9256 -5.3116 -5.3116 -4.2117 -4.2117 4.1577 4.1577 4.7809 4.7809 4.9127 4.9127 9.5872 9.5872 10.8413 10.8413 11.5479 11.5479 11.9913 11.9913 k = 0.5833 0.0481 0.3402 ( 1920 PWs) bands (ev): -20.6349 -20.6349 -7.4477 -7.4477 -5.9147 -5.9147 -5.3210 -5.3210 -4.2381 -4.2381 4.2006 4.2006 4.8029 4.8029 4.9292 4.9292 9.5049 9.5049 10.8674 10.8674 11.5646 11.5646 11.9525 11.9525 k = 0.5875 0.0361 0.3470 ( 1912 PWs) bands (ev): -20.6345 -20.6345 -7.4443 -7.4443 -5.9032 -5.9032 -5.3303 -5.3303 -4.2645 -4.2645 4.2434 4.2434 4.8251 4.8251 4.9451 4.9451 9.4233 9.4233 10.8986 10.8986 11.5836 11.5836 11.9131 11.9131 k = 0.5917 0.0241 0.3538 ( 1910 PWs) bands (ev): -20.6341 -20.6341 -7.4410 -7.4410 -5.8913 -5.8913 -5.3394 -5.3394 -4.2908 -4.2908 4.2859 4.2859 4.8473 4.8473 4.9602 4.9602 9.3425 9.3425 10.9347 10.9347 11.6044 11.6044 11.8753 11.8753 k = 0.5958 0.0120 0.3606 ( 1912 PWs) bands (ev): -20.6338 -20.6338 -7.4379 -7.4379 -5.8790 -5.8790 -5.3483 -5.3483 -4.3168 -4.3168 4.3280 4.3280 4.8692 4.8692 4.9745 4.9745 9.2629 9.2629 10.9754 10.9754 11.6266 11.6266 11.8411 11.8411 k = 0.6000-0.0000 0.3674 ( 1908 PWs) bands (ev): -20.6335 -20.6335 -7.4349 -7.4349 -5.8664 -5.8664 -5.3568 -5.3568 -4.3424 -4.3424 4.3694 4.3694 4.8905 4.8905 4.9880 4.9880 9.1847 9.1847 11.0202 11.0202 11.6489 11.6489 11.8130 11.8130 k = 0.6042-0.0120 0.3742 ( 1911 PWs) bands (ev): -20.6332 -20.6332 -7.4322 -7.4322 -5.8536 -5.8536 -5.3648 -5.3648 -4.3674 -4.3674 4.4100 4.4100 4.9108 4.9108 5.0009 5.0009 9.1080 9.1080 11.0688 11.0688 11.6688 11.6688 11.7946 11.7946 k = 0.6083-0.0241 0.3810 ( 1911 PWs) bands (ev): -20.6329 -20.6329 -7.4295 -7.4295 -5.8407 -5.8407 -5.3723 -5.3723 -4.3916 -4.3916 4.4498 4.4498 4.9291 4.9291 5.0137 5.0137 9.0332 9.0332 11.1205 11.1205 11.6820 11.6820 11.7909 11.7909 k = 0.6125-0.0361 0.3878 ( 1907 PWs) bands (ev): -20.6327 -20.6327 -7.4271 -7.4271 -5.8280 -5.8280 -5.3790 -5.3790 -4.4151 -4.4151 4.4884 4.4884 4.9447 4.9447 5.0272 5.0272 8.9603 8.9603 11.1744 11.1744 11.6871 11.6871 11.8040 11.8040 k = 0.6167-0.0481 0.3946 ( 1906 PWs) bands (ev): -20.6325 -20.6325 -7.4249 -7.4249 -5.8155 -5.8155 -5.3849 -5.3849 -4.4376 -4.4376 4.5259 4.5259 4.9563 4.9563 5.0424 5.0424 8.8895 8.8895 11.2296 11.2296 11.6889 11.6889 11.8293 11.8293 k = 0.6208-0.0601 0.4014 ( 1906 PWs) bands (ev): -20.6323 -20.6323 -7.4228 -7.4228 -5.8035 -5.8035 -5.3898 -5.3898 -4.4591 -4.4591 4.5620 4.5620 4.9634 4.9634 5.0597 5.0597 8.8209 8.8209 11.2847 11.2847 11.6935 11.6935 11.8613 11.8613 k = 0.6250-0.0722 0.4082 ( 1906 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7921 -5.7921 -5.3936 -5.3936 -4.4793 -4.4793 4.5965 4.5965 4.9663 4.9663 5.0791 5.0791 8.7546 8.7546 11.3379 11.3379 11.7039 11.7039 11.8967 11.8967 k = 0.6250-0.0722 0.4082 ( 1906 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7921 -5.7921 -5.3936 -5.3936 -4.4793 -4.4793 4.5965 4.5965 4.9663 4.9663 5.0791 5.0791 8.7546 8.7546 11.3379 11.3379 11.7039 11.7039 11.8967 11.8967 k = 0.6176-0.0679 0.4203 ( 1910 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7919 -5.7919 -5.3942 -5.3942 -4.4790 -4.4790 4.5955 4.5955 4.9667 4.9667 5.0794 5.0794 8.7586 8.7586 11.3171 11.3171 11.7034 11.7034 11.9126 11.9126 k = 0.6103-0.0637 0.4323 ( 1913 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7912 -5.7912 -5.3960 -5.3960 -4.4781 -4.4781 4.5928 4.5928 4.9679 4.9679 5.0802 5.0802 8.7703 8.7703 11.2616 11.2616 11.6998 11.6998 11.9555 11.9555 k = 0.6029-0.0594 0.4443 ( 1911 PWs) bands (ev): -20.6322 -20.6322 -7.4208 -7.4208 -5.7902 -5.7902 -5.3989 -5.3989 -4.4766 -4.4766 4.5884 4.5884 4.9698 4.9698 5.0816 5.0816 8.7899 8.7899 11.1840 11.1840 11.6908 11.6908 12.0149 12.0149 k = 0.5956-0.0552 0.4563 ( 1913 PWs) bands (ev): -20.6321 -20.6321 -7.4208 -7.4208 -5.7887 -5.7887 -5.4028 -5.4028 -4.4746 -4.4746 4.5825 4.5825 4.9724 4.9724 5.0835 5.0835 8.8170 8.8170 11.0934 11.0934 11.6763 11.6763 12.0816 12.0816 k = 0.5882-0.0509 0.4683 ( 1913 PWs) bands (ev): -20.6321 -20.6321 -7.4207 -7.4207 -5.7869 -5.7869 -5.4077 -5.4077 -4.4721 -4.4721 4.5754 4.5754 4.9757 4.9757 5.0855 5.0855 8.8516 8.8516 10.9953 10.9953 11.6570 11.6570 12.1485 12.1485 k = 0.5809-0.0467 0.4803 ( 1909 PWs) bands (ev): -20.6320 -20.6320 -7.4206 -7.4206 -5.7848 -5.7848 -5.4133 -5.4133 -4.4694 -4.4694 4.5673 4.5673 4.9796 4.9796 5.0877 5.0877 8.8933 8.8933 10.8927 10.8927 11.6339 11.6339 12.1544 12.1544 k = 0.5735-0.0425 0.4923 ( 1909 PWs) bands (ev): -20.6319 -20.6319 -7.4205 -7.4205 -5.7825 -5.7825 -5.4195 -5.4195 -4.4663 -4.4663 4.5586 4.5586 4.9841 4.9841 5.0897 5.0897 8.9420 8.9420 10.7873 10.7873 11.6080 11.6080 12.1113 12.1113 k = 0.5662-0.0382 0.5043 ( 1911 PWs) bands (ev): -20.6319 -20.6319 -7.4204 -7.4204 -5.7799 -5.7799 -5.4261 -5.4261 -4.4632 -4.4632 4.5495 4.5495 4.9891 4.9891 5.0914 5.0914 8.9971 8.9971 10.6803 10.6803 11.5808 11.5808 12.0728 12.0728 k = 0.5588-0.0340 0.5163 ( 1911 PWs) bands (ev): -20.6318 -20.6318 -7.4203 -7.4203 -5.7772 -5.7772 -5.4328 -5.4328 -4.4600 -4.4600 4.5404 4.5404 4.9945 4.9945 5.0926 5.0926 9.0586 9.0586 10.5725 10.5725 11.5539 11.5539 12.0392 12.0392 k = 0.5515-0.0297 0.5283 ( 1913 PWs) bands (ev): -20.6317 -20.6317 -7.4203 -7.4203 -5.7745 -5.7745 -5.4396 -5.4396 -4.4569 -4.4569 4.5316 4.5316 5.0005 5.0005 5.0930 5.0930 9.1258 9.1258 10.4646 10.4646 11.5287 11.5287 12.0099 12.0099 k = 0.5441-0.0255 0.5403 ( 1911 PWs) bands (ev): -20.6316 -20.6316 -7.4202 -7.4202 -5.7718 -5.7718 -5.4461 -5.4461 -4.4540 -4.4540 4.5234 4.5234 5.0070 5.0070 5.0924 5.0924 9.1985 9.1985 10.3570 10.3570 11.5063 11.5063 11.9842 11.9842 k = 0.5368-0.0212 0.5523 ( 1911 PWs) bands (ev): -20.6316 -20.6316 -7.4202 -7.4202 -5.7693 -5.7693 -5.4521 -5.4521 -4.4513 -4.4513 4.5159 4.5159 5.0140 5.0140 5.0907 5.0907 9.2763 9.2763 10.2501 10.2501 11.4878 11.4878 11.9617 11.9617 k = 0.5294-0.0170 0.5643 ( 1909 PWs) bands (ev): -20.6315 -20.6315 -7.4201 -7.4201 -5.7671 -5.7671 -5.4573 -5.4573 -4.4490 -4.4490 4.5095 4.5095 5.0215 5.0215 5.0878 5.0878 9.3586 9.3586 10.1442 10.1442 11.4735 11.4735 11.9419 11.9419 k = 0.5221-0.0127 0.5764 ( 1900 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7653 -5.7653 -5.4617 -5.4617 -4.4472 -4.4472 4.5042 4.5042 5.0294 5.0294 5.0835 5.0835 9.4451 9.4451 10.0397 10.0397 11.4638 11.4638 11.9252 11.9252 k = 0.5147-0.0085 0.5884 ( 1908 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7639 -5.7639 -5.4650 -5.4650 -4.4458 -4.4458 4.5003 4.5003 5.0376 5.0376 5.0779 5.0779 9.5350 9.5350 9.9371 9.9371 11.4581 11.4581 11.9118 11.9118 k = 0.5074-0.0042 0.6004 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7630 -5.7630 -5.4670 -5.4670 -4.4450 -4.4450 4.4979 4.4979 5.0456 5.0456 5.0715 5.0715 9.6264 9.6264 9.8383 9.8383 11.4557 11.4557 11.9028 11.9028 k = 0.5000-0.0000 0.6124 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7627 -5.7627 -5.4677 -5.4677 -4.4447 -4.4447 4.4971 4.4971 5.0502 5.0502 5.0674 5.0674 9.6938 9.6938 9.7684 9.7684 11.4553 11.4553 11.8994 11.8994 k = 0.5000-0.0000 0.6124 ( 1912 PWs) bands (ev): -20.6314 -20.6314 -7.4201 -7.4201 -5.7627 -5.7627 -5.4677 -5.4677 -4.4447 -4.4447 4.4971 4.4971 5.0502 5.0502 5.0674 5.0674 9.6938 9.6938 9.7684 9.7684 11.4553 11.4553 11.8994 11.8994 k = 0.5000 0.0085 0.6004 ( 1910 PWs) bands (ev): -20.6314 -20.6314 -7.4202 -7.4202 -5.7641 -5.7641 -5.4664 -5.4664 -4.4435 -4.4435 4.4954 4.4954 5.0480 5.0480 5.0673 5.0673 9.6953 9.6953 9.7697 9.7697 11.4582 11.4582 11.9037 11.9037 k = 0.5000 0.0170 0.5884 ( 1908 PWs) bands (ev): -20.6314 -20.6314 -7.4206 -7.4206 -5.7683 -5.7683 -5.4626 -5.4626 -4.4398 -4.4398 4.4905 4.4905 5.0418 5.0418 5.0665 5.0665 9.6995 9.6995 9.7738 9.7738 11.4668 11.4668 11.9166 11.9166 k = 0.5000 0.0255 0.5764 ( 1906 PWs) bands (ev): -20.6315 -20.6315 -7.4214 -7.4214 -5.7750 -5.7750 -5.4564 -5.4564 -4.4337 -4.4337 4.4822 4.4822 5.0325 5.0325 5.0642 5.0642 9.7065 9.7065 9.7808 9.7808 11.4809 11.4809 11.9380 11.9380 k = 0.5000 0.0340 0.5643 ( 1912 PWs) bands (ev): -20.6317 -20.6317 -7.4224 -7.4224 -5.7838 -5.7838 -5.4484 -5.4484 -4.4253 -4.4253 4.4707 4.4707 5.0205 5.0205 5.0602 5.0602 9.7158 9.7158 9.7912 9.7912 11.5004 11.5004 11.9675 11.9675 k = 0.5000 0.0425 0.5523 ( 1916 PWs) bands (ev): -20.6319 -20.6319 -7.4236 -7.4236 -5.7943 -5.7943 -5.4389 -5.4389 -4.4146 -4.4146 4.4560 4.4560 5.0062 5.0062 5.0545 5.0545 9.7272 9.7272 9.8052 9.8052 11.5249 11.5249 12.0051 12.0051 k = 0.5000 0.0509 0.5403 ( 1912 PWs) bands (ev): -20.6321 -20.6321 -7.4252 -7.4252 -5.8060 -5.8060 -5.4282 -5.4282 -4.4018 -4.4018 4.4381 4.4381 4.9898 4.9898 5.0469 5.0469 9.7403 9.7403 9.8235 9.8235 11.5542 11.5542 12.0502 12.0502 k = 0.5000 0.0594 0.5283 ( 1910 PWs) bands (ev): -20.6323 -20.6323 -7.4270 -7.4270 -5.8186 -5.8186 -5.4168 -5.4168 -4.3869 -4.3869 4.4171 4.4171 4.9716 4.9716 5.0378 5.0378 9.7550 9.7550 9.8463 9.8463 11.5877 11.5877 12.1024 12.1024 k = 0.5000 0.0679 0.5163 ( 1910 PWs) bands (ev): -20.6326 -20.6326 -7.4291 -7.4291 -5.8317 -5.8317 -5.4048 -5.4048 -4.3701 -4.3701 4.3932 4.3932 4.9519 4.9519 5.0270 5.0270 9.7713 9.7713 9.8736 9.8736 11.6249 11.6249 12.1610 12.1610 k = 0.5000 0.0764 0.5043 ( 1910 PWs) bands (ev): -20.6329 -20.6329 -7.4315 -7.4315 -5.8451 -5.8451 -5.3926 -5.3926 -4.3516 -4.3516 4.3664 4.3664 4.9309 4.9309 5.0149 5.0149 9.7892 9.7892 9.9056 9.9056 11.6652 11.6652 12.2235 12.2235 k = 0.5000 0.0849 0.4923 ( 1912 PWs) bands (ev): -20.6332 -20.6332 -7.4341 -7.4341 -5.8585 -5.8585 -5.3803 -5.3803 -4.3315 -4.3315 4.3370 4.3370 4.9089 4.9089 5.0014 5.0014 9.8089 9.8089 9.9420 9.9420 11.7078 11.7078 12.2267 12.2267 k = 0.5000 0.0934 0.4803 ( 1910 PWs) bands (ev): -20.6335 -20.6335 -7.4369 -7.4369 -5.8718 -5.8718 -5.3680 -5.3680 -4.3101 -4.3101 4.3051 4.3051 4.8861 4.8861 4.9869 4.9869 9.8307 9.8307 9.9825 9.9825 11.7517 11.7517 12.1759 12.1759 k = 0.5000 0.1019 0.4683 ( 1904 PWs) bands (ev): -20.6339 -20.6339 -7.4399 -7.4399 -5.8848 -5.8848 -5.3558 -5.3558 -4.2875 -4.2875 4.2710 4.2710 4.8629 4.8629 4.9713 4.9713 9.8547 9.8547 10.0271 10.0271 11.7958 11.7958 12.1236 12.1236 k = 0.5000 0.1104 0.4563 ( 1910 PWs) bands (ev): -20.6343 -20.6343 -7.4431 -7.4431 -5.8975 -5.8975 -5.3439 -5.3439 -4.2639 -4.2639 4.2350 4.2350 4.8394 4.8394 4.9550 4.9550 9.8810 9.8810 10.0753 10.0753 11.8380 11.8380 12.0724 12.0724 k = 0.5000 0.1189 0.4443 ( 1910 PWs) bands (ev): -20.6347 -20.6347 -7.4465 -7.4465 -5.9096 -5.9096 -5.3322 -5.3322 -4.2395 -4.2395 4.1973 4.1973 4.8159 4.8159 4.9380 4.9380 9.9098 9.9098 10.1269 10.1269 11.8750 11.8750 12.0256 12.0256 k = 0.5000 0.1274 0.4323 ( 1908 PWs) bands (ev): -20.6351 -20.6351 -7.4500 -7.4500 -5.9211 -5.9211 -5.3208 -5.3208 -4.2147 -4.2147 4.1584 4.1584 4.7926 4.7926 4.9205 4.9205 9.9412 9.9412 10.1816 10.1816 11.8960 11.8960 11.9928 11.9928 k = 0.5000 0.1358 0.4203 ( 1912 PWs) bands (ev): -20.6355 -20.6355 -7.4537 -7.4537 -5.9321 -5.9321 -5.3098 -5.3098 -4.1895 -4.1895 4.1185 4.1185 4.7696 4.7696 4.9027 4.9027 9.9751 9.9751 10.2390 10.2390 11.8812 11.8812 11.9925 11.9925 k = 0.5000 0.1443 0.4082 ( 1908 PWs) bands (ev): -20.6360 -20.6360 -7.4574 -7.4574 -5.9423 -5.9423 -5.2991 -5.2991 -4.1641 -4.1641 4.0782 4.0782 4.7471 4.7471 4.8848 4.8848 10.0116 10.0116 10.2988 10.2988 11.8437 11.8437 12.0105 12.0105 k = 0.5000 0.1528 0.3962 ( 1912 PWs) bands (ev): -20.6364 -20.6364 -7.4611 -7.4611 -5.9520 -5.9520 -5.2889 -5.2889 -4.1389 -4.1389 4.0376 4.0376 4.7252 4.7252 4.8668 4.8668 10.0507 10.0507 10.3604 10.3604 11.8016 11.8016 12.0272 12.0272 k = 0.5000 0.1613 0.3842 ( 1914 PWs) bands (ev): -20.6368 -20.6368 -7.4649 -7.4649 -5.9609 -5.9609 -5.2791 -5.2791 -4.1140 -4.1140 3.9973 3.9973 4.7040 4.7040 4.8491 4.8491 10.0922 10.0922 10.4234 10.4234 11.7599 11.7599 12.0363 12.0363 k = 0.5000 0.1698 0.3722 ( 1914 PWs) bands (ev): -20.6372 -20.6372 -7.4687 -7.4687 -5.9692 -5.9692 -5.2697 -5.2697 -4.0896 -4.0896 3.9576 3.9576 4.6836 4.6836 4.8317 4.8317 10.1360 10.1360 10.4873 10.4873 11.7201 11.7201 12.0355 12.0355 k = 0.5000 0.1783 0.3602 ( 1918 PWs) bands (ev): -20.6376 -20.6376 -7.4724 -7.4724 -5.9767 -5.9767 -5.2608 -5.2608 -4.0659 -4.0659 3.9188 3.9188 4.6641 4.6641 4.8148 4.8148 10.1820 10.1820 10.5513 10.5513 11.6831 11.6831 12.0241 12.0241 k = 0.5000 0.1868 0.3482 ( 1924 PWs) bands (ev): -20.6380 -20.6380 -7.4761 -7.4761 -5.9836 -5.9836 -5.2525 -5.2525 -4.0432 -4.0432 3.8814 3.8814 4.6457 4.6457 4.7986 4.7986 10.2300 10.2300 10.6148 10.6148 11.6491 11.6491 12.0022 12.0022 k = 0.5000 0.1953 0.3362 ( 1928 PWs) bands (ev): -20.6384 -20.6384 -7.4795 -7.4795 -5.9899 -5.9899 -5.2446 -5.2446 -4.0215 -4.0215 3.8457 3.8457 4.6283 4.6283 4.7832 4.7832 10.2798 10.2798 10.6770 10.6770 11.6187 11.6187 11.9708 11.9708 k = 0.5000 0.2038 0.3242 ( 1924 PWs) bands (ev): -20.6387 -20.6387 -7.4829 -7.4829 -5.9955 -5.9955 -5.2373 -5.2373 -4.0011 -4.0011 3.8119 3.8119 4.6121 4.6121 4.7687 4.7687 10.3310 10.3310 10.7370 10.7370 11.5919 11.5919 11.9313 11.9313 k = 0.5000 0.2123 0.3122 ( 1930 PWs) bands (ev): -20.6390 -20.6390 -7.4860 -7.4860 -6.0005 -6.0005 -5.2306 -5.2306 -3.9821 -3.9821 3.7805 3.7805 4.5971 4.5971 4.7553 4.7553 10.3832 10.3832 10.7938 10.7938 11.5692 11.5692 11.8856 11.8856 k = 0.5000 0.2208 0.3002 ( 1926 PWs) bands (ev): -20.6393 -20.6393 -7.4889 -7.4889 -6.0049 -6.0049 -5.2245 -5.2245 -3.9646 -3.9646 3.7516 3.7516 4.5835 4.5835 4.7430 4.7430 10.4360 10.4360 10.8465 10.8465 11.5508 11.5508 11.8356 11.8356 k = 0.5000 0.2292 0.2882 ( 1922 PWs) bands (ev): -20.6396 -20.6396 -7.4915 -7.4915 -6.0087 -6.0087 -5.2190 -5.2190 -3.9489 -3.9489 3.7255 3.7255 4.5713 4.5713 4.7319 4.7319 10.4885 10.4885 10.8940 10.8940 11.5366 11.5366 11.7832 11.7832 k = 0.5000 0.2377 0.2762 ( 1918 PWs) bands (ev): -20.6398 -20.6398 -7.4939 -7.4939 -6.0120 -6.0120 -5.2143 -5.2143 -3.9350 -3.9350 3.7024 3.7024 4.5605 4.5605 4.7222 4.7222 10.5400 10.5400 10.9354 10.9354 11.5266 11.5266 11.7305 11.7305 k = 0.5000 0.2462 0.2642 ( 1914 PWs) bands (ev): -20.6400 -20.6400 -7.4959 -7.4959 -6.0147 -6.0147 -5.2102 -5.2102 -3.9231 -3.9231 3.6826 3.6826 4.5513 4.5513 4.7138 4.7138 10.5892 10.5892 10.9701 10.9701 11.5202 11.5202 11.6795 11.6795 k = 0.5000 0.2547 0.2522 ( 1914 PWs) bands (ev): -20.6402 -20.6402 -7.4976 -7.4976 -6.0170 -6.0170 -5.2068 -5.2068 -3.9132 -3.9132 3.6661 3.6661 4.5436 4.5436 4.7069 4.7069 10.6346 10.6346 10.9978 10.9978 11.5166 11.5166 11.6329 11.6329 k = 0.5000 0.2632 0.2401 ( 1914 PWs) bands (ev): -20.6404 -20.6404 -7.4989 -7.4989 -6.0187 -6.0187 -5.2041 -5.2041 -3.9054 -3.9054 3.6532 3.6532 4.5376 4.5376 4.7015 4.7015 10.6742 10.6742 11.0184 11.0184 11.5140 11.5140 11.5937 11.5937 k = 0.5000 0.2717 0.2281 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.4999 -7.4999 -6.0199 -6.0199 -5.2022 -5.2022 -3.8998 -3.8998 3.6439 3.6439 4.5333 4.5333 4.6976 4.6976 10.7054 10.7054 11.0325 11.0325 11.5102 11.5102 11.5659 11.5659 k = 0.5000 0.2802 0.2161 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.5005 -7.5005 -6.0206 -6.0206 -5.2011 -5.2011 -3.8964 -3.8964 3.6382 3.6382 4.5307 4.5307 4.6953 4.6953 10.7256 10.7256 11.0406 11.0406 11.5045 11.5045 11.5518 11.5518 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.5007 -7.5007 -6.0208 -6.0208 -5.2007 -5.2007 -3.8953 -3.8953 3.6364 3.6364 4.5299 4.5299 4.6945 4.6945 10.7326 10.7326 11.0433 11.0433 11.5014 11.5014 11.5480 11.5480 k = 0.5000 0.2887 0.2041 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.5007 -7.5007 -6.0208 -6.0208 -5.2007 -5.2007 -3.8953 -3.8953 3.6364 3.6364 4.5299 4.5299 4.6945 4.6945 10.7326 10.7326 11.0433 11.0433 11.5014 11.5014 11.5480 11.5480 k = 0.4958 0.2863 0.2177 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.5005 -7.5005 -6.0206 -6.0206 -5.2010 -5.2010 -3.8964 -3.8964 3.6382 3.6382 4.5307 4.5307 4.6953 4.6953 10.7259 10.7259 11.0407 11.0407 11.5044 11.5044 11.5516 11.5516 k = 0.4917 0.2839 0.2313 ( 1916 PWs) bands (ev): -20.6405 -20.6405 -7.4999 -7.4999 -6.0199 -6.0199 -5.2021 -5.2021 -3.8996 -3.8996 3.6436 3.6436 4.5332 4.5332 4.6975 4.6975 10.7063 10.7063 11.0330 11.0330 11.5098 11.5098 11.5653 11.5653 k = 0.4875 0.2815 0.2449 ( 1914 PWs) bands (ev): -20.6404 -20.6404 -7.4990 -7.4990 -6.0187 -6.0187 -5.2040 -5.2040 -3.9050 -3.9050 3.6526 3.6526 4.5374 4.5374 4.7013 4.7013 10.6760 10.6760 11.0198 11.0198 11.5126 11.5126 11.5928 11.5928 k = 0.4833 0.2791 0.2586 ( 1916 PWs) bands (ev): -20.6402 -20.6402 -7.4977 -7.4977 -6.0171 -6.0171 -5.2065 -5.2065 -3.9125 -3.9125 3.6651 3.6651 4.5431 4.5431 4.7065 4.7065 10.6371 10.6371 11.0014 11.0014 11.5122 11.5122 11.6327 11.6327 k = 0.4792 0.2766 0.2722 ( 1914 PWs) bands (ev): -20.6401 -20.6401 -7.4961 -7.4961 -6.0150 -6.0150 -5.2098 -5.2098 -3.9221 -3.9221 3.6809 3.6809 4.5505 4.5505 4.7131 4.7131 10.5914 10.5914 10.9786 10.9786 11.5100 11.5100 11.6813 11.6813 k = 0.4750 0.2742 0.2858 ( 1914 PWs) bands (ev): -20.6399 -20.6399 -7.4941 -7.4941 -6.0123 -6.0123 -5.2138 -5.2138 -3.9336 -3.9336 3.7001 3.7001 4.5594 4.5594 4.7212 4.7212 10.5403 10.5403 10.9526 10.9526 11.5068 11.5068 11.7358 11.7358 k = 0.4708 0.2718 0.2994 ( 1920 PWs) bands (ev): -20.6396 -20.6396 -7.4919 -7.4919 -6.0092 -6.0092 -5.2184 -5.2184 -3.9470 -3.9470 3.7224 3.7224 4.5698 4.5698 4.7306 4.7306 10.4847 10.4847 10.9249 10.9249 11.5033 11.5033 11.7934 11.7934 k = 0.4667 0.2694 0.3130 ( 1915 PWs) bands (ev): -20.6394 -20.6394 -7.4893 -7.4893 -6.0055 -6.0055 -5.2236 -5.2236 -3.9622 -3.9622 3.7476 3.7476 4.5816 4.5816 4.7413 4.7413 10.4249 10.4249 10.8971 10.8971 11.4999 11.4999 11.8518 11.8518 k = 0.4625 0.2670 0.3266 ( 1916 PWs) bands (ev): -20.6391 -20.6391 -7.4865 -7.4865 -6.0013 -6.0013 -5.2295 -5.2295 -3.9791 -3.9791 3.7757 3.7757 4.5947 4.5947 4.7532 4.7532 10.3614 10.3614 10.8704 10.8704 11.4969 11.4969 11.9088 11.9088 k = 0.4583 0.2646 0.3402 ( 1914 PWs) bands (ev): -20.6388 -20.6388 -7.4835 -7.4835 -5.9965 -5.9965 -5.2359 -5.2359 -3.9976 -3.9976 3.8063 3.8063 4.6091 4.6091 4.7662 4.7662 10.2942 10.2942 10.8463 10.8463 11.4946 11.4946 11.9619 11.9619 k = 0.4542 0.2622 0.3538 ( 1922 PWs) bands (ev): -20.6384 -20.6384 -7.4802 -7.4802 -5.9911 -5.9911 -5.2428 -5.2428 -4.0175 -4.0175 3.8392 3.8392 4.6247 4.6247 4.7802 4.7802 10.2237 10.2237 10.8257 10.8257 11.4934 11.4934 12.0088 12.0088 k = 0.4500 0.2598 0.3674 ( 1922 PWs) bands (ev): -20.6381 -20.6381 -7.4768 -7.4768 -5.9851 -5.9851 -5.2503 -5.2503 -4.0387 -4.0387 3.8743 3.8743 4.6413 4.6413 4.7952 4.7952 10.1502 10.1502 10.8094 10.8094 11.4936 11.4936 12.0468 12.0468 k = 0.4458 0.2574 0.3810 ( 1922 PWs) bands (ev): -20.6377 -20.6377 -7.4733 -7.4733 -5.9785 -5.9785 -5.2582 -5.2582 -4.0611 -4.0611 3.9112 3.9112 4.6590 4.6590 4.8109 4.8109 10.0741 10.0741 10.7979 10.7979 11.4952 11.4952 12.0739 12.0739 k = 0.4417 0.2550 0.3946 ( 1924 PWs) bands (ev): -20.6373 -20.6373 -7.4697 -7.4697 -5.9713 -5.9713 -5.2664 -5.2664 -4.0845 -4.0845 3.9497 3.9497 4.6776 4.6776 4.8272 4.8272 9.9958 9.9958 10.7915 10.7915 11.4987 11.4987 12.0885 12.0885 k = 0.4375 0.2526 0.4082 ( 1916 PWs) bands (ev): -20.6369 -20.6369 -7.4660 -7.4660 -5.9634 -5.9634 -5.2750 -5.2750 -4.1087 -4.1087 3.9896 3.9896 4.6970 4.6970 4.8441 4.8441 9.9158 9.9158 10.7905 10.7905 11.5041 11.5041 12.0899 12.0899 k = 0.4333 0.2502 0.4219 ( 1922 PWs) bands (ev): -20.6365 -20.6365 -7.4623 -7.4623 -5.9549 -5.9549 -5.2839 -5.2839 -4.1337 -4.1337 4.0306 4.0306 4.7171 4.7171 4.8612 4.8612 9.8345 9.8345 10.7950 10.7950 11.5116 11.5116 12.0788 12.0788 k = 0.4292 0.2478 0.4355 ( 1922 PWs) bands (ev): -20.6361 -20.6361 -7.4585 -7.4585 -5.9458 -5.9458 -5.2930 -5.2930 -4.1593 -4.1593 4.0724 4.0724 4.7379 4.7379 4.8785 4.8785 9.7523 9.7523 10.8050 10.8050 11.5214 11.5214 12.0570 12.0570 k = 0.4250 0.2454 0.4491 ( 1924 PWs) bands (ev): -20.6357 -20.6357 -7.4549 -7.4549 -5.9360 -5.9360 -5.3023 -5.3023 -4.1854 -4.1854 4.1149 4.1149 4.7592 4.7592 4.8957 4.8957 9.6698 9.6698 10.8204 10.8204 11.5335 11.5335 12.0270 12.0270 k = 0.4208 0.2430 0.4627 ( 1918 PWs) bands (ev): -20.6353 -20.6353 -7.4512 -7.4512 -5.9256 -5.9256 -5.3116 -5.3116 -4.2117 -4.2117 4.1577 4.1577 4.7809 4.7809 4.9127 4.9127 9.5872 9.5872 10.8413 10.8413 11.5479 11.5479 11.9913 11.9913 k = 0.4167 0.2406 0.4763 ( 1920 PWs) bands (ev): -20.6349 -20.6349 -7.4477 -7.4477 -5.9147 -5.9147 -5.3210 -5.3210 -4.2381 -4.2381 4.2006 4.2006 4.8029 4.8029 4.9292 4.9292 9.5049 9.5049 10.8674 10.8674 11.5646 11.5646 11.9525 11.9525 k = 0.4125 0.2382 0.4899 ( 1912 PWs) bands (ev): -20.6345 -20.6345 -7.4443 -7.4443 -5.9032 -5.9032 -5.3303 -5.3303 -4.2645 -4.2645 4.2434 4.2434 4.8251 4.8251 4.9451 4.9451 9.4233 9.4233 10.8986 10.8986 11.5836 11.5836 11.9131 11.9131 k = 0.4083 0.2358 0.5035 ( 1910 PWs) bands (ev): -20.6341 -20.6341 -7.4410 -7.4410 -5.8913 -5.8913 -5.3394 -5.3394 -4.2908 -4.2908 4.2859 4.2859 4.8473 4.8473 4.9602 4.9602 9.3425 9.3425 10.9347 10.9347 11.6044 11.6044 11.8753 11.8753 k = 0.4042 0.2333 0.5171 ( 1912 PWs) bands (ev): -20.6338 -20.6338 -7.4379 -7.4379 -5.8790 -5.8790 -5.3483 -5.3483 -4.3168 -4.3168 4.3280 4.3280 4.8692 4.8692 4.9745 4.9745 9.2629 9.2629 10.9754 10.9754 11.6266 11.6266 11.8411 11.8411 k = 0.4000 0.2309 0.5307 ( 1908 PWs) bands (ev): -20.6335 -20.6335 -7.4349 -7.4349 -5.8664 -5.8664 -5.3568 -5.3568 -4.3424 -4.3424 4.3694 4.3694 4.8905 4.8905 4.9880 4.9880 9.1847 9.1847 11.0202 11.0202 11.6489 11.6489 11.8130 11.8130 k = 0.3958 0.2285 0.5443 ( 1911 PWs) bands (ev): -20.6332 -20.6332 -7.4322 -7.4322 -5.8536 -5.8536 -5.3648 -5.3648 -4.3674 -4.3674 4.4100 4.4100 4.9108 4.9108 5.0009 5.0009 9.1080 9.1080 11.0688 11.0688 11.6688 11.6688 11.7946 11.7946 k = 0.3917 0.2261 0.5579 ( 1911 PWs) bands (ev): -20.6329 -20.6329 -7.4295 -7.4295 -5.8407 -5.8407 -5.3723 -5.3723 -4.3916 -4.3916 4.4498 4.4498 4.9291 4.9291 5.0137 5.0137 9.0332 9.0332 11.1205 11.1205 11.6820 11.6820 11.7909 11.7909 k = 0.3875 0.2237 0.5715 ( 1907 PWs) bands (ev): -20.6327 -20.6327 -7.4271 -7.4271 -5.8280 -5.8280 -5.3790 -5.3790 -4.4151 -4.4151 4.4884 4.4884 4.9447 4.9447 5.0272 5.0272 8.9603 8.9603 11.1744 11.1744 11.6871 11.6871 11.8040 11.8040 k = 0.3833 0.2213 0.5852 ( 1906 PWs) bands (ev): -20.6325 -20.6325 -7.4249 -7.4249 -5.8155 -5.8155 -5.3849 -5.3849 -4.4376 -4.4376 4.5259 4.5259 4.9563 4.9563 5.0424 5.0424 8.8895 8.8895 11.2296 11.2296 11.6889 11.6889 11.8293 11.8293 k = 0.3792 0.2189 0.5988 ( 1906 PWs) bands (ev): -20.6323 -20.6323 -7.4228 -7.4228 -5.8035 -5.8035 -5.3898 -5.3898 -4.4591 -4.4591 4.5620 4.5620 4.9634 4.9634 5.0597 5.0597 8.8209 8.8209 11.2847 11.2847 11.6935 11.6935 11.8613 11.8613 k = 0.3750 0.2165 0.6124 ( 1906 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7921 -5.7921 -5.3936 -5.3936 -4.4793 -4.4793 4.5965 4.5965 4.9663 4.9663 5.0791 5.0791 8.7546 8.7546 11.3379 11.3379 11.7039 11.7039 11.8967 11.8967 k = 0.6250-0.0722 0.4082 ( 1906 PWs) bands (ev): -20.6322 -20.6322 -7.4209 -7.4209 -5.7921 -5.7921 -5.3936 -5.3936 -4.4793 -4.4793 4.5965 4.5965 4.9663 4.9663 5.0791 5.0791 8.7546 8.7546 11.3379 11.3379 11.7039 11.7039 11.8967 11.8967 k = 0.6176-0.0849 0.4082 ( 1906 PWs) bands (ev): -20.6321 -20.6321 -7.4177 -7.4177 -5.7721 -5.7721 -5.3990 -5.3990 -4.5144 -4.5144 4.6562 4.6562 4.9670 4.9670 5.1164 5.1164 8.6420 8.6420 11.4289 11.4289 11.7230 11.7230 11.9601 11.9601 k = 0.6103-0.0976 0.4082 ( 1914 PWs) bands (ev): -20.6319 -20.6319 -7.4144 -7.4144 -5.7508 -5.7508 -5.4041 -5.4041 -4.5505 -4.5505 4.7162 4.7162 4.9671 4.9671 5.1562 5.1562 8.5337 8.5337 11.5195 11.5195 11.7298 11.7298 12.0189 12.0189 k = 0.6029-0.1104 0.4082 ( 1908 PWs) bands (ev): -20.6319 -20.6319 -7.4113 -7.4113 -5.7285 -5.7285 -5.4086 -5.4086 -4.5874 -4.5874 4.7758 4.7758 4.9674 4.9674 5.1975 5.1975 8.4300 8.4300 11.6075 11.6075 11.7243 11.7243 12.0373 12.0373 k = 0.5956-0.1231 0.4082 ( 1912 PWs) bands (ev): -20.6318 -20.6318 -7.4082 -7.4082 -5.7053 -5.7053 -5.4126 -5.4126 -4.6250 -4.6250 4.8335 4.8335 4.9690 4.9690 5.2398 5.2398 8.3310 8.3310 11.6687 11.6687 11.7295 11.7295 11.9426 11.9426 k = 0.5882-0.1358 0.4082 ( 1912 PWs) bands (ev): -20.6317 -20.6317 -7.4052 -7.4052 -5.6812 -5.6812 -5.4159 -5.4159 -4.6631 -4.6631 4.8863 4.8863 4.9746 4.9746 5.2826 5.2826 8.2369 8.2369 11.6461 11.6461 11.8029 11.8029 11.8364 11.8364 k = 0.5809-0.1486 0.4082 ( 1916 PWs) bands (ev): -20.6317 -20.6317 -7.4024 -7.4024 -5.6566 -5.6566 -5.4184 -5.4184 -4.7016 -4.7016 4.9251 4.9251 4.9925 4.9925 5.3256 5.3256 8.1480 8.1480 11.5971 11.5971 11.7346 11.7346 11.8893 11.8893 k = 0.5735-0.1613 0.4082 ( 1916 PWs) bands (ev): -20.6317 -20.6317 -7.3998 -7.3998 -5.6319 -5.6319 -5.4198 -5.4198 -4.7401 -4.7401 4.9416 4.9416 5.0303 5.0303 5.3684 5.3684 8.0645 8.0645 11.5383 11.5383 11.6393 11.6393 11.9755 11.9755 k = 0.5662-0.1741 0.4082 ( 1910 PWs) bands (ev): -20.6316 -20.6316 -7.3973 -7.3973 -5.6075 -5.6075 -5.4197 -5.4197 -4.7786 -4.7786 4.9470 4.9470 5.0763 5.0763 5.4106 5.4106 7.9867 7.9867 11.4751 11.4751 11.5509 11.5509 12.0595 12.0595 k = 0.5588-0.1868 0.4082 ( 1914 PWs) bands (ev): -20.6316 -20.6316 -7.3951 -7.3951 -5.5841 -5.5841 -5.4177 -5.4177 -4.8167 -4.8167 4.9491 4.9491 5.1219 5.1219 5.4517 5.4517 7.9149 7.9149 11.4114 11.4114 11.4701 11.4701 12.1399 12.1399 k = 0.5515-0.1995 0.4082 ( 1920 PWs) bands (ev): -20.6316 -20.6316 -7.3931 -7.3931 -5.5626 -5.5626 -5.4131 -5.4131 -4.8540 -4.8540 4.9501 4.9501 5.1642 5.1642 5.4910 5.4910 7.8496 7.8496 11.3501 11.3501 11.3973 11.3973 12.2153 12.2153 k = 0.5441-0.2123 0.4082 ( 1918 PWs) bands (ev): -20.6316 -20.6316 -7.3914 -7.3914 -5.5442 -5.5442 -5.4053 -5.4053 -4.8902 -4.8902 4.9506 4.9506 5.2021 5.2021 5.5279 5.5279 7.7913 7.7913 11.2936 11.2936 11.3331 11.3331 12.2839 12.2839 k = 0.5368-0.2250 0.4082 ( 1918 PWs) bands (ev): -20.6317 -20.6317 -7.3899 -7.3899 -5.5295 -5.5295 -5.3941 -5.3941 -4.9246 -4.9246 4.9509 4.9509 5.2349 5.2349 5.5614 5.5614 7.7404 7.7404 11.2434 11.2434 11.2781 11.2781 12.3431 12.3431 k = 0.5294-0.2377 0.4082 ( 1922 PWs) bands (ev): -20.6317 -20.6317 -7.3886 -7.3886 -5.5189 -5.5189 -5.3800 -5.3800 -4.9562 -4.9562 4.9511 4.9511 5.2622 5.2622 5.5907 5.5907 7.6977 7.6977 11.2007 11.2007 11.2325 11.2325 12.3906 12.3906 k = 0.5221-0.2505 0.4082 ( 1922 PWs) bands (ev): -20.6317 -20.6317 -7.3876 -7.3876 -5.5118 -5.5118 -5.3648 -5.3648 -4.9841 -4.9841 4.9512 4.9512 5.2836 5.2836 5.6147 5.6147 7.6636 7.6636 11.1665 11.1665 11.1968 11.1968 12.4248 12.4248 k = 0.5147-0.2632 0.4082 ( 1934 PWs) bands (ev): -20.6317 -20.6317 -7.3869 -7.3869 -5.5074 -5.5074 -5.3508 -5.3508 -5.0063 -5.0063 4.9513 4.9513 5.2991 5.2991 5.6325 5.6325 7.6388 7.6388 11.1415 11.1415 11.1712 11.1712 12.4469 12.4469 k = 0.5074-0.2759 0.4082 ( 1930 PWs) bands (ev): -20.6317 -20.6317 -7.3865 -7.3865 -5.5051 -5.5051 -5.3409 -5.3409 -5.0209 -5.0209 4.9514 4.9514 5.3084 5.3084 5.6436 5.6436 7.6237 7.6237 11.1263 11.1263 11.1558 11.1558 12.4590 12.4590 k = 0.5000-0.2887 0.4082 ( 1924 PWs) bands (ev): -20.6317 -20.6317 -7.3864 -7.3864 -5.5044 -5.5044 -5.3372 -5.3372 -5.0261 -5.0261 4.9514 4.9514 5.3115 5.3115 5.6473 5.6473 7.6186 7.6186 11.1212 11.1212 11.1507 11.1507 12.4628 12.4629 Writing output data file BaSe.save init_run : 0.28s CPU 0.56s WALL ( 1 calls) electrons : 35.86s CPU 36.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.85s CPU 36.89s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 320 calls) cegterg : 33.44s CPU 34.14s WALL ( 354 calls) Called by sum_band: Called by *egterg: h_psi : 15.46s CPU 16.36s WALL ( 6262 calls) s_psi : 0.57s CPU 0.54s WALL ( 6262 calls) g_psi : 0.05s CPU 0.05s WALL ( 5588 calls) cdiaghg : 16.61s CPU 16.20s WALL ( 5908 calls) cegterg:over : 0.89s CPU 1.04s WALL ( 5588 calls) cegterg:upda : 0.68s CPU 0.84s WALL ( 5588 calls) cegterg:last : 0.36s CPU 0.43s WALL ( 1074 calls) cdiaghg:chol : 0.80s CPU 0.81s WALL ( 5908 calls) cdiaghg:inve : 0.22s CPU 0.26s WALL ( 5908 calls) cdiaghg:para : 1.11s CPU 1.07s WALL ( 11816 calls) Called by h_psi: h_psi:vloc : 14.17s CPU 15.05s WALL ( 6262 calls) h_psi:vnl : 1.26s CPU 1.28s WALL ( 6262 calls) add_vuspsi : 0.66s CPU 0.67s WALL ( 6262 calls) General routines calbec : 0.58s CPU 0.60s WALL ( 6262 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.26s CPU 14.08s WALL ( 331944 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.12s WALL ( 640 calls) Parallel routines fft_scatter : 6.68s CPU 6.99s WALL ( 331967 calls) PWSCF : 42.24s CPU 51.13s WALL This run was terminated on: 14: 3:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=