Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:27 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: ./ZrS2.save/ 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 18 18 5 598 598 97 Max 19 19 6 605 605 102 Sum 649 649 199 21541 21541 3537 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 450.5015 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.859705 celldm(2)= 1.000000 celldm(3)= 1.611570 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.611570 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.620513 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 364 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0114910), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0229820), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0344729), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0459639), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0574549), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.0689459), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.0804368), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.0919278), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1034188), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1149098), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.1264008), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.1378917), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.1493827), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.1608737), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.1723647), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.1838557), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.1953466), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.2068376), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.2183286), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.2298196), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.2413105), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.2528015), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.2642925), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.2757835), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.2872745), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.2987654), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.3102564), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.3102564), wk = 0.0027473 k( 170) = ( 0.0100000 0.0057735 0.3102564), wk = 0.0027473 k( 171) = ( 0.0200000 0.0115470 0.3102564), wk = 0.0027473 k( 172) = ( 0.0300000 0.0173205 0.3102564), wk = 0.0027473 k( 173) = ( 0.0400000 0.0230940 0.3102564), wk = 0.0027473 k( 174) = ( 0.0500000 0.0288675 0.3102564), wk = 0.0027473 k( 175) = ( 0.0600000 0.0346410 0.3102564), wk = 0.0027473 k( 176) = ( 0.0700000 0.0404145 0.3102564), wk = 0.0027473 k( 177) = ( 0.0800000 0.0461880 0.3102564), wk = 0.0027473 k( 178) = ( 0.0900000 0.0519615 0.3102564), wk = 0.0027473 k( 179) = ( 0.1000000 0.0577350 0.3102564), wk = 0.0027473 k( 180) = ( 0.1100000 0.0635085 0.3102564), wk = 0.0027473 k( 181) = ( 0.1200000 0.0692820 0.3102564), wk = 0.0027473 k( 182) = ( 0.1300000 0.0750555 0.3102564), wk = 0.0027473 k( 183) = ( 0.1400000 0.0808290 0.3102564), wk = 0.0027473 k( 184) = ( 0.1500000 0.0866025 0.3102564), wk = 0.0027473 k( 185) = ( 0.1600000 0.0923760 0.3102564), wk = 0.0027473 k( 186) = ( 0.1700000 0.0981495 0.3102564), wk = 0.0027473 k( 187) = ( 0.1800000 0.1039230 0.3102564), wk = 0.0027473 k( 188) = ( 0.1900000 0.1096966 0.3102564), wk = 0.0027473 k( 189) = ( 0.2000000 0.1154701 0.3102564), wk = 0.0027473 k( 190) = ( 0.2100000 0.1212436 0.3102564), wk = 0.0027473 k( 191) = ( 0.2200000 0.1270171 0.3102564), wk = 0.0027473 k( 192) = ( 0.2300000 0.1327906 0.3102564), wk = 0.0027473 k( 193) = ( 0.2400000 0.1385641 0.3102564), wk = 0.0027473 k( 194) = ( 0.2500000 0.1443376 0.3102564), wk = 0.0027473 k( 195) = ( 0.2600000 0.1501111 0.3102564), wk = 0.0027473 k( 196) = ( 0.2700000 0.1558846 0.3102564), wk = 0.0027473 k( 197) = ( 0.2800000 0.1616581 0.3102564), wk = 0.0027473 k( 198) = ( 0.2900000 0.1674316 0.3102564), wk = 0.0027473 k( 199) = ( 0.3000000 0.1732051 0.3102564), wk = 0.0027473 k( 200) = ( 0.3100000 0.1789786 0.3102564), wk = 0.0027473 k( 201) = ( 0.3200000 0.1847521 0.3102564), wk = 0.0027473 k( 202) = ( 0.3300000 0.1905256 0.3102564), wk = 0.0027473 k( 203) = ( 0.3400000 0.1962991 0.3102564), wk = 0.0027473 k( 204) = ( 0.3500000 0.2020726 0.3102564), wk = 0.0027473 k( 205) = ( 0.3600000 0.2078461 0.3102564), wk = 0.0027473 k( 206) = ( 0.3700000 0.2136196 0.3102564), wk = 0.0027473 k( 207) = ( 0.3800000 0.2193931 0.3102564), wk = 0.0027473 k( 208) = ( 0.3900000 0.2251666 0.3102564), wk = 0.0027473 k( 209) = ( 0.4000000 0.2309401 0.3102564), wk = 0.0027473 k( 210) = ( 0.4100000 0.2367136 0.3102564), wk = 0.0027473 k( 211) = ( 0.4200000 0.2424871 0.3102564), wk = 0.0027473 k( 212) = ( 0.4300000 0.2482606 0.3102564), wk = 0.0027473 k( 213) = ( 0.4400000 0.2540341 0.3102564), wk = 0.0027473 k( 214) = ( 0.4500000 0.2598076 0.3102564), wk = 0.0027473 k( 215) = ( 0.4600000 0.2655811 0.3102564), wk = 0.0027473 k( 216) = ( 0.4700000 0.2713546 0.3102564), wk = 0.0027473 k( 217) = ( 0.4800000 0.2771281 0.3102564), wk = 0.0027473 k( 218) = ( 0.4900000 0.2829016 0.3102564), wk = 0.0027473 k( 219) = ( 0.5000000 0.2886751 0.3102564), wk = 0.0027473 k( 220) = ( 0.5000000 0.2886751 0.3102564), wk = 0.0027473 k( 221) = ( 0.4942529 0.2986294 0.3102564), wk = 0.0027473 k( 222) = ( 0.4885058 0.3085838 0.3102564), wk = 0.0027473 k( 223) = ( 0.4827586 0.3185381 0.3102564), wk = 0.0027473 k( 224) = ( 0.4770115 0.3284924 0.3102564), wk = 0.0027473 k( 225) = ( 0.4712644 0.3384467 0.3102564), wk = 0.0027473 k( 226) = ( 0.4655172 0.3484010 0.3102564), wk = 0.0027473 k( 227) = ( 0.4597701 0.3583553 0.3102564), wk = 0.0027473 k( 228) = ( 0.4540230 0.3683097 0.3102564), wk = 0.0027473 k( 229) = ( 0.4482759 0.3782640 0.3102564), wk = 0.0027473 k( 230) = ( 0.4425287 0.3882183 0.3102564), wk = 0.0027473 k( 231) = ( 0.4367816 0.3981726 0.3102564), wk = 0.0027473 k( 232) = ( 0.4310345 0.4081269 0.3102564), wk = 0.0027473 k( 233) = ( 0.4252874 0.4180812 0.3102564), wk = 0.0027473 k( 234) = ( 0.4195402 0.4280355 0.3102564), wk = 0.0027473 k( 235) = ( 0.4137931 0.4379899 0.3102564), wk = 0.0027473 k( 236) = ( 0.4080460 0.4479442 0.3102564), wk = 0.0027473 k( 237) = ( 0.4022988 0.4578985 0.3102564), wk = 0.0027473 k( 238) = ( 0.3965517 0.4678528 0.3102564), wk = 0.0027473 k( 239) = ( 0.3908046 0.4778071 0.3102564), wk = 0.0027473 k( 240) = ( 0.3850575 0.4877614 0.3102564), wk = 0.0027473 k( 241) = ( 0.3793103 0.4977157 0.3102564), wk = 0.0027473 k( 242) = ( 0.3735632 0.5076701 0.3102564), wk = 0.0027473 k( 243) = ( 0.3678161 0.5176244 0.3102564), wk = 0.0027473 k( 244) = ( 0.3620690 0.5275787 0.3102564), wk = 0.0027473 k( 245) = ( 0.3563218 0.5375330 0.3102564), wk = 0.0027473 k( 246) = ( 0.3505747 0.5474873 0.3102564), wk = 0.0027473 k( 247) = ( 0.3448276 0.5574416 0.3102564), wk = 0.0027473 k( 248) = ( 0.3390805 0.5673960 0.3102564), wk = 0.0027473 k( 249) = ( 0.3333333 0.5773503 0.3102564), wk = 0.0027473 k( 250) = ( 0.3333333 0.5773503 0.3102564), wk = 0.0027473 k( 251) = ( 0.3275862 0.5673960 0.3102564), wk = 0.0027473 k( 252) = ( 0.3218391 0.5574416 0.3102564), wk = 0.0027473 k( 253) = ( 0.3160920 0.5474873 0.3102564), wk = 0.0027473 k( 254) = ( 0.3103448 0.5375330 0.3102564), wk = 0.0027473 k( 255) = ( 0.3045977 0.5275787 0.3102564), wk = 0.0027473 k( 256) = ( 0.2988506 0.5176244 0.3102564), wk = 0.0027473 k( 257) = ( 0.2931034 0.5076701 0.3102564), wk = 0.0027473 k( 258) = ( 0.2873563 0.4977157 0.3102564), wk = 0.0027473 k( 259) = ( 0.2816092 0.4877614 0.3102564), wk = 0.0027473 k( 260) = ( 0.2758621 0.4778071 0.3102564), wk = 0.0027473 k( 261) = ( 0.2701149 0.4678528 0.3102564), wk = 0.0027473 k( 262) = ( 0.2643678 0.4578985 0.3102564), wk = 0.0027473 k( 263) = ( 0.2586207 0.4479442 0.3102564), wk = 0.0027473 k( 264) = ( 0.2528736 0.4379899 0.3102564), wk = 0.0027473 k( 265) = ( 0.2471264 0.4280355 0.3102564), wk = 0.0027473 k( 266) = ( 0.2413793 0.4180812 0.3102564), wk = 0.0027473 k( 267) = ( 0.2356322 0.4081269 0.3102564), wk = 0.0027473 k( 268) = ( 0.2298851 0.3981726 0.3102564), wk = 0.0027473 k( 269) = ( 0.2241379 0.3882183 0.3102564), wk = 0.0027473 k( 270) = ( 0.2183908 0.3782640 0.3102564), wk = 0.0027473 k( 271) = ( 0.2126437 0.3683097 0.3102564), wk = 0.0027473 k( 272) = ( 0.2068966 0.3583553 0.3102564), wk = 0.0027473 k( 273) = ( 0.2011494 0.3484010 0.3102564), wk = 0.0027473 k( 274) = ( 0.1954023 0.3384467 0.3102564), wk = 0.0027473 k( 275) = ( 0.1896552 0.3284924 0.3102564), wk = 0.0027473 k( 276) = ( 0.1839080 0.3185381 0.3102564), wk = 0.0027473 k( 277) = ( 0.1781609 0.3085838 0.3102564), wk = 0.0027473 k( 278) = ( 0.1724138 0.2986294 0.3102564), wk = 0.0027473 k( 279) = ( 0.1666667 0.2886751 0.3102564), wk = 0.0027473 k( 280) = ( 0.1609195 0.2787208 0.3102564), wk = 0.0027473 k( 281) = ( 0.1551724 0.2687665 0.3102564), wk = 0.0027473 k( 282) = ( 0.1494253 0.2588122 0.3102564), wk = 0.0027473 k( 283) = ( 0.1436782 0.2488579 0.3102564), wk = 0.0027473 k( 284) = ( 0.1379310 0.2389036 0.3102564), wk = 0.0027473 k( 285) = ( 0.1321839 0.2289492 0.3102564), wk = 0.0027473 k( 286) = ( 0.1264368 0.2189949 0.3102564), wk = 0.0027473 k( 287) = ( 0.1206897 0.2090406 0.3102564), wk = 0.0027473 k( 288) = ( 0.1149425 0.1990863 0.3102564), wk = 0.0027473 k( 289) = ( 0.1091954 0.1891320 0.3102564), wk = 0.0027473 k( 290) = ( 0.1034483 0.1791777 0.3102564), wk = 0.0027473 k( 291) = ( 0.0977012 0.1692234 0.3102564), wk = 0.0027473 k( 292) = ( 0.0919540 0.1592690 0.3102564), wk = 0.0027473 k( 293) = ( 0.0862069 0.1493147 0.3102564), wk = 0.0027473 k( 294) = ( 0.0804598 0.1393604 0.3102564), wk = 0.0027473 k( 295) = ( 0.0747126 0.1294061 0.3102564), wk = 0.0027473 k( 296) = ( 0.0689655 0.1194518 0.3102564), wk = 0.0027473 k( 297) = ( 0.0632184 0.1094975 0.3102564), wk = 0.0027473 k( 298) = ( 0.0574713 0.0995431 0.3102564), wk = 0.0027473 k( 299) = ( 0.0517241 0.0895888 0.3102564), wk = 0.0027473 k( 300) = ( 0.0459770 0.0796345 0.3102564), wk = 0.0027473 k( 301) = ( 0.0402299 0.0696802 0.3102564), wk = 0.0027473 k( 302) = ( 0.0344828 0.0597259 0.3102564), wk = 0.0027473 k( 303) = ( 0.0287356 0.0497716 0.3102564), wk = 0.0027473 k( 304) = ( 0.0229885 0.0398173 0.3102564), wk = 0.0027473 k( 305) = ( 0.0172414 0.0298629 0.3102564), wk = 0.0027473 k( 306) = ( 0.0114942 0.0199086 0.3102564), wk = 0.0027473 k( 307) = ( 0.0057471 0.0099543 0.3102564), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.3102564), wk = 0.0027473 k( 309) = ( 0.5000000 0.2886751 0.3102564), wk = 0.0027473 k( 310) = ( 0.5000000 0.2886751 0.2987654), wk = 0.0027473 k( 311) = ( 0.5000000 0.2886751 0.2872745), wk = 0.0027473 k( 312) = ( 0.5000000 0.2886751 0.2757835), wk = 0.0027473 k( 313) = ( 0.5000000 0.2886751 0.2642925), wk = 0.0027473 k( 314) = ( 0.5000000 0.2886751 0.2528015), wk = 0.0027473 k( 315) = ( 0.5000000 0.2886751 0.2413105), wk = 0.0027473 k( 316) = ( 0.5000000 0.2886751 0.2298196), wk = 0.0027473 k( 317) = ( 0.5000000 0.2886751 0.2183286), wk = 0.0027473 k( 318) = ( 0.5000000 0.2886751 0.2068376), wk = 0.0027473 k( 319) = ( 0.5000000 0.2886751 0.1953466), wk = 0.0027473 k( 320) = ( 0.5000000 0.2886751 0.1838557), wk = 0.0027473 k( 321) = ( 0.5000000 0.2886751 0.1723647), wk = 0.0027473 k( 322) = ( 0.5000000 0.2886751 0.1608737), wk = 0.0027473 k( 323) = ( 0.5000000 0.2886751 0.1493827), wk = 0.0027473 k( 324) = ( 0.5000000 0.2886751 0.1378917), wk = 0.0027473 k( 325) = ( 0.5000000 0.2886751 0.1264008), wk = 0.0027473 k( 326) = ( 0.5000000 0.2886751 0.1149098), wk = 0.0027473 k( 327) = ( 0.5000000 0.2886751 0.1034188), wk = 0.0027473 k( 328) = ( 0.5000000 0.2886751 0.0919278), wk = 0.0027473 k( 329) = ( 0.5000000 0.2886751 0.0804368), wk = 0.0027473 k( 330) = ( 0.5000000 0.2886751 0.0689459), wk = 0.0027473 k( 331) = ( 0.5000000 0.2886751 0.0574549), wk = 0.0027473 k( 332) = ( 0.5000000 0.2886751 0.0459639), wk = 0.0027473 k( 333) = ( 0.5000000 0.2886751 0.0344729), wk = 0.0027473 k( 334) = ( 0.5000000 0.2886751 0.0229820), wk = 0.0027473 k( 335) = ( 0.5000000 0.2886751 0.0114910), wk = 0.0027473 k( 336) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.5773503 0.0114910), wk = 0.0027473 k( 339) = ( 0.3333333 0.5773503 0.0229820), wk = 0.0027473 k( 340) = ( 0.3333333 0.5773503 0.0344729), wk = 0.0027473 k( 341) = ( 0.3333333 0.5773503 0.0459639), wk = 0.0027473 k( 342) = ( 0.3333333 0.5773503 0.0574549), wk = 0.0027473 k( 343) = ( 0.3333333 0.5773503 0.0689459), wk = 0.0027473 k( 344) = ( 0.3333333 0.5773503 0.0804368), wk = 0.0027473 k( 345) = ( 0.3333333 0.5773503 0.0919278), wk = 0.0027473 k( 346) = ( 0.3333333 0.5773503 0.1034188), wk = 0.0027473 k( 347) = ( 0.3333333 0.5773503 0.1149098), wk = 0.0027473 k( 348) = ( 0.3333333 0.5773503 0.1264008), wk = 0.0027473 k( 349) = ( 0.3333333 0.5773503 0.1378917), wk = 0.0027473 k( 350) = ( 0.3333333 0.5773503 0.1493827), wk = 0.0027473 k( 351) = ( 0.3333333 0.5773503 0.1608737), wk = 0.0027473 k( 352) = ( 0.3333333 0.5773503 0.1723647), wk = 0.0027473 k( 353) = ( 0.3333333 0.5773503 0.1838557), wk = 0.0027473 k( 354) = ( 0.3333333 0.5773503 0.1953466), wk = 0.0027473 k( 355) = ( 0.3333333 0.5773503 0.2068376), wk = 0.0027473 k( 356) = ( 0.3333333 0.5773503 0.2183286), wk = 0.0027473 k( 357) = ( 0.3333333 0.5773503 0.2298196), wk = 0.0027473 k( 358) = ( 0.3333333 0.5773503 0.2413105), wk = 0.0027473 k( 359) = ( 0.3333333 0.5773503 0.2528015), wk = 0.0027473 k( 360) = ( 0.3333333 0.5773503 0.2642925), wk = 0.0027473 k( 361) = ( 0.3333333 0.5773503 0.2757835), wk = 0.0027473 k( 362) = ( 0.3333333 0.5773503 0.2872745), wk = 0.0027473 k( 363) = ( 0.3333333 0.5773503 0.2987654), wk = 0.0027473 k( 364) = ( 0.3333333 0.5773503 0.3102564), wk = 0.0027473 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 2) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0027473 k( 3) = ( 0.0200000 0.0000000 0.0000000), wk = 0.0027473 k( 4) = ( 0.0300000 0.0000000 0.0000000), wk = 0.0027473 k( 5) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0027473 k( 6) = ( 0.0500000 0.0000000 -0.0000000), wk = 0.0027473 k( 7) = ( 0.0600000 0.0000000 0.0000000), wk = 0.0027473 k( 8) = ( 0.0700000 0.0000000 0.0000000), wk = 0.0027473 k( 9) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0027473 k( 10) = ( 0.0900000 0.0000000 -0.0000000), wk = 0.0027473 k( 11) = ( 0.1000000 0.0000000 -0.0000000), wk = 0.0027473 k( 12) = ( 0.1100000 0.0000000 0.0000000), wk = 0.0027473 k( 13) = ( 0.1200000 0.0000000 0.0000000), wk = 0.0027473 k( 14) = ( 0.1300000 -0.0000000 -0.0000000), wk = 0.0027473 k( 15) = ( 0.1400000 0.0000000 0.0000000), wk = 0.0027473 k( 16) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0027473 k( 17) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0027473 k( 18) = ( 0.1700000 0.0000000 0.0000000), wk = 0.0027473 k( 19) = ( 0.1800000 0.0000000 -0.0000000), wk = 0.0027473 k( 20) = ( 0.1900000 0.0000000 -0.0000000), wk = 0.0027473 k( 21) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0027473 k( 22) = ( 0.2100000 0.0000000 -0.0000000), wk = 0.0027473 k( 23) = ( 0.2200000 0.0000000 0.0000000), wk = 0.0027473 k( 24) = ( 0.2300000 0.0000000 0.0000000), wk = 0.0027473 k( 25) = ( 0.2400000 0.0000000 0.0000000), wk = 0.0027473 k( 26) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0027473 k( 27) = ( 0.2600000 -0.0000000 -0.0000000), wk = 0.0027473 k( 28) = ( 0.2700000 0.0000000 0.0000000), wk = 0.0027473 k( 29) = ( 0.2800000 0.0000000 0.0000000), wk = 0.0027473 k( 30) = ( 0.2900000 0.0000000 -0.0000000), wk = 0.0027473 k( 31) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0027473 k( 32) = ( 0.3100000 -0.0000000 -0.0000000), wk = 0.0027473 k( 33) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0027473 k( 34) = ( 0.3300000 -0.0000000 0.0000000), wk = 0.0027473 k( 35) = ( 0.3400000 0.0000000 0.0000000), wk = 0.0027473 k( 36) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0027473 k( 37) = ( 0.3600000 0.0000000 -0.0000000), wk = 0.0027473 k( 38) = ( 0.3700000 0.0000000 -0.0000000), wk = 0.0027473 k( 39) = ( 0.3800000 0.0000000 -0.0000000), wk = 0.0027473 k( 40) = ( 0.3900000 0.0000000 0.0000000), wk = 0.0027473 k( 41) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0027473 k( 42) = ( 0.4100000 0.0000000 -0.0000000), wk = 0.0027473 k( 43) = ( 0.4200000 0.0000000 -0.0000000), wk = 0.0027473 k( 44) = ( 0.4300000 0.0000000 0.0000000), wk = 0.0027473 k( 45) = ( 0.4400000 0.0000000 0.0000000), wk = 0.0027473 k( 46) = ( 0.4500000 0.0000000 -0.0000000), wk = 0.0027473 k( 47) = ( 0.4600000 0.0000000 0.0000000), wk = 0.0027473 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0027473 k( 49) = ( 0.4800000 0.0000000 0.0000000), wk = 0.0027473 k( 50) = ( 0.4900000 0.0000000 -0.0000000), wk = 0.0027473 k( 51) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473 k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473 k( 53) = ( 0.4942529 0.0114943 -0.0000000), wk = 0.0027473 k( 54) = ( 0.4885058 0.0229885 0.0000000), wk = 0.0027473 k( 55) = ( 0.4827586 0.0344828 0.0000000), wk = 0.0027473 k( 56) = ( 0.4770115 0.0459770 0.0000000), wk = 0.0027473 k( 57) = ( 0.4712644 0.0574713 0.0000000), wk = 0.0027473 k( 58) = ( 0.4655172 0.0689655 0.0000000), wk = 0.0027473 k( 59) = ( 0.4597701 0.0804598 -0.0000000), wk = 0.0027473 k( 60) = ( 0.4540230 0.0919540 0.0000000), wk = 0.0027473 k( 61) = ( 0.4482759 0.1034483 -0.0000000), wk = 0.0027473 k( 62) = ( 0.4425287 0.1149425 0.0000000), wk = 0.0027473 k( 63) = ( 0.4367816 0.1264368 0.0000000), wk = 0.0027473 k( 64) = ( 0.4310345 0.1379310 -0.0000000), wk = 0.0027473 k( 65) = ( 0.4252874 0.1494253 -0.0000000), wk = 0.0027473 k( 66) = ( 0.4195402 0.1609195 0.0000000), wk = 0.0027473 k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0027473 k( 68) = ( 0.4080460 0.1839080 -0.0000000), wk = 0.0027473 k( 69) = ( 0.4022988 0.1954023 0.0000000), wk = 0.0027473 k( 70) = ( 0.3965517 0.2068965 -0.0000000), wk = 0.0027473 k( 71) = ( 0.3908046 0.2183908 0.0000000), wk = 0.0027473 k( 72) = ( 0.3850575 0.2298851 0.0000000), wk = 0.0027473 k( 73) = ( 0.3793103 0.2413793 -0.0000000), wk = 0.0027473 k( 74) = ( 0.3735632 0.2528736 0.0000000), wk = 0.0027473 k( 75) = ( 0.3678161 0.2643678 -0.0000000), wk = 0.0027473 k( 76) = ( 0.3620690 0.2758621 -0.0000000), wk = 0.0027473 k( 77) = ( 0.3563218 0.2873563 -0.0000000), wk = 0.0027473 k( 78) = ( 0.3505747 0.2988506 -0.0000000), wk = 0.0027473 k( 79) = ( 0.3448276 0.3103448 0.0000000), wk = 0.0027473 k( 80) = ( 0.3390805 0.3218391 0.0000000), wk = 0.0027473 k( 81) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 82) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 83) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0027473 k( 84) = ( 0.3218391 0.3218391 -0.0000000), wk = 0.0027473 k( 85) = ( 0.3160920 0.3160920 0.0000000), wk = 0.0027473 k( 86) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0027473 k( 87) = ( 0.3045977 0.3045977 -0.0000000), wk = 0.0027473 k( 88) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0027473 k( 89) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0027473 k( 90) = ( 0.2873563 0.2873563 0.0000000), wk = 0.0027473 k( 91) = ( 0.2816092 0.2816092 0.0000000), wk = 0.0027473 k( 92) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0027473 k( 93) = ( 0.2701149 0.2701149 0.0000000), wk = 0.0027473 k( 94) = ( 0.2643678 0.2643678 -0.0000000), wk = 0.0027473 k( 95) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0027473 k( 96) = ( 0.2528736 0.2528736 -0.0000000), wk = 0.0027473 k( 97) = ( 0.2471264 0.2471264 0.0000000), wk = 0.0027473 k( 98) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0027473 k( 99) = ( 0.2356322 0.2356322 -0.0000000), wk = 0.0027473 k( 100) = ( 0.2298851 0.2298851 0.0000000), wk = 0.0027473 k( 101) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0027473 k( 102) = ( 0.2183908 0.2183908 -0.0000000), wk = 0.0027473 k( 103) = ( 0.2126437 0.2126437 0.0000000), wk = 0.0027473 k( 104) = ( 0.2068966 0.2068966 -0.0000000), wk = 0.0027473 k( 105) = ( 0.2011494 0.2011494 0.0000000), wk = 0.0027473 k( 106) = ( 0.1954023 0.1954023 -0.0000000), wk = 0.0027473 k( 107) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0027473 k( 108) = ( 0.1839080 0.1839080 -0.0000000), wk = 0.0027473 k( 109) = ( 0.1781609 0.1781609 -0.0000000), wk = 0.0027473 k( 110) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0027473 k( 111) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027473 k( 112) = ( 0.1609195 0.1609195 -0.0000000), wk = 0.0027473 k( 113) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0027473 k( 114) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0027473 k( 115) = ( 0.1436782 0.1436782 0.0000000), wk = 0.0027473 k( 116) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0027473 k( 117) = ( 0.1321839 0.1321839 -0.0000000), wk = 0.0027473 k( 118) = ( 0.1264368 0.1264368 -0.0000000), wk = 0.0027473 k( 119) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0027473 k( 120) = ( 0.1149425 0.1149425 0.0000000), wk = 0.0027473 k( 121) = ( 0.1091954 0.1091954 -0.0000000), wk = 0.0027473 k( 122) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0027473 k( 123) = ( 0.0977012 0.0977011 -0.0000000), wk = 0.0027473 k( 124) = ( 0.0919540 0.0919540 -0.0000000), wk = 0.0027473 k( 125) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0027473 k( 126) = ( 0.0804598 0.0804598 -0.0000000), wk = 0.0027473 k( 127) = ( 0.0747126 0.0747126 -0.0000000), wk = 0.0027473 k( 128) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0027473 k( 129) = ( 0.0632184 0.0632184 -0.0000000), wk = 0.0027473 k( 130) = ( 0.0574713 0.0574713 -0.0000000), wk = 0.0027473 k( 131) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0027473 k( 132) = ( 0.0459770 0.0459770 -0.0000000), wk = 0.0027473 k( 133) = ( 0.0402299 0.0402299 0.0000000), wk = 0.0027473 k( 134) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0027473 k( 135) = ( 0.0287356 0.0287356 -0.0000000), wk = 0.0027473 k( 136) = ( 0.0229885 0.0229885 -0.0000000), wk = 0.0027473 k( 137) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0027473 k( 138) = ( 0.0114942 0.0114943 0.0000000), wk = 0.0027473 k( 139) = ( 0.0057471 0.0057471 -0.0000000), wk = 0.0027473 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027473 k( 142) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0027473 k( 143) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0027473 k( 144) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027473 k( 145) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0027473 k( 146) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0027473 k( 147) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027473 k( 148) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0027473 k( 149) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0027473 k( 150) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027473 k( 151) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0027473 k( 152) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0027473 k( 153) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027473 k( 154) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0027473 k( 155) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0027473 k( 156) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027473 k( 157) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0027473 k( 158) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0027473 k( 159) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027473 k( 160) = ( 0.0000000 0.0000000 0.3518518), wk = 0.0027473 k( 161) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0027473 k( 162) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027473 k( 163) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0027473 k( 164) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0027473 k( 165) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027473 k( 166) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0027473 k( 167) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0027473 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 169) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 170) = ( 0.0100000 0.0000000 0.5000000), wk = 0.0027473 k( 171) = ( 0.0200000 0.0000000 0.5000000), wk = 0.0027473 k( 172) = ( 0.0300000 0.0000000 0.5000000), wk = 0.0027473 k( 173) = ( 0.0400000 0.0000000 0.5000000), wk = 0.0027473 k( 174) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0027473 k( 175) = ( 0.0600000 0.0000000 0.5000000), wk = 0.0027473 k( 176) = ( 0.0700000 0.0000000 0.5000000), wk = 0.0027473 k( 177) = ( 0.0800000 0.0000000 0.5000000), wk = 0.0027473 k( 178) = ( 0.0900000 0.0000000 0.5000000), wk = 0.0027473 k( 179) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0027473 k( 180) = ( 0.1100000 0.0000000 0.5000000), wk = 0.0027473 k( 181) = ( 0.1200000 0.0000000 0.5000000), wk = 0.0027473 k( 182) = ( 0.1300000 -0.0000000 0.5000000), wk = 0.0027473 k( 183) = ( 0.1400000 0.0000000 0.5000000), wk = 0.0027473 k( 184) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0027473 k( 185) = ( 0.1600000 0.0000000 0.5000000), wk = 0.0027473 k( 186) = ( 0.1700000 0.0000000 0.5000000), wk = 0.0027473 k( 187) = ( 0.1800000 0.0000000 0.5000000), wk = 0.0027473 k( 188) = ( 0.1900000 0.0000000 0.5000000), wk = 0.0027473 k( 189) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0027473 k( 190) = ( 0.2100000 0.0000000 0.5000000), wk = 0.0027473 k( 191) = ( 0.2200000 0.0000000 0.5000000), wk = 0.0027473 k( 192) = ( 0.2300000 0.0000000 0.5000000), wk = 0.0027473 k( 193) = ( 0.2400000 0.0000000 0.5000000), wk = 0.0027473 k( 194) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0027473 k( 195) = ( 0.2600000 -0.0000000 0.5000000), wk = 0.0027473 k( 196) = ( 0.2700000 0.0000000 0.5000000), wk = 0.0027473 k( 197) = ( 0.2800000 0.0000000 0.5000000), wk = 0.0027473 k( 198) = ( 0.2900000 0.0000000 0.5000000), wk = 0.0027473 k( 199) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0027473 k( 200) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0027473 k( 201) = ( 0.3200000 0.0000000 0.5000000), wk = 0.0027473 k( 202) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0027473 k( 203) = ( 0.3400000 0.0000000 0.5000000), wk = 0.0027473 k( 204) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0027473 k( 205) = ( 0.3600000 0.0000000 0.5000000), wk = 0.0027473 k( 206) = ( 0.3700000 0.0000000 0.5000000), wk = 0.0027473 k( 207) = ( 0.3800000 0.0000000 0.5000000), wk = 0.0027473 k( 208) = ( 0.3900000 0.0000000 0.5000000), wk = 0.0027473 k( 209) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0027473 k( 210) = ( 0.4100000 0.0000000 0.5000000), wk = 0.0027473 k( 211) = ( 0.4200000 0.0000000 0.5000000), wk = 0.0027473 k( 212) = ( 0.4300000 0.0000000 0.5000000), wk = 0.0027473 k( 213) = ( 0.4400000 0.0000000 0.5000000), wk = 0.0027473 k( 214) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0027473 k( 215) = ( 0.4600000 0.0000000 0.5000000), wk = 0.0027473 k( 216) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0027473 k( 217) = ( 0.4800000 0.0000000 0.5000000), wk = 0.0027473 k( 218) = ( 0.4900000 0.0000000 0.5000000), wk = 0.0027473 k( 219) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 220) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 221) = ( 0.4942529 0.0114943 0.5000000), wk = 0.0027473 k( 222) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0027473 k( 223) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0027473 k( 224) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0027473 k( 225) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0027473 k( 226) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0027473 k( 227) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0027473 k( 228) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0027473 k( 229) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0027473 k( 230) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0027473 k( 231) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0027473 k( 232) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0027473 k( 233) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0027473 k( 234) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0027473 k( 235) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0027473 k( 236) = ( 0.4080460 0.1839080 0.5000000), wk = 0.0027473 k( 237) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0027473 k( 238) = ( 0.3965517 0.2068965 0.5000000), wk = 0.0027473 k( 239) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0027473 k( 240) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0027473 k( 241) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0027473 k( 242) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0027473 k( 243) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0027473 k( 244) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0027473 k( 245) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0027473 k( 246) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0027473 k( 247) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0027473 k( 248) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0027473 k( 249) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 250) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 k( 251) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0027473 k( 252) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0027473 k( 253) = ( 0.3160920 0.3160920 0.5000000), wk = 0.0027473 k( 254) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0027473 k( 255) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0027473 k( 256) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0027473 k( 257) = ( 0.2931034 0.2931034 0.5000000), wk = 0.0027473 k( 258) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0027473 k( 259) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0027473 k( 260) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0027473 k( 261) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0027473 k( 262) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0027473 k( 263) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0027473 k( 264) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0027473 k( 265) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0027473 k( 266) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0027473 k( 267) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0027473 k( 268) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0027473 k( 269) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0027473 k( 270) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0027473 k( 271) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0027473 k( 272) = ( 0.2068966 0.2068966 0.5000000), wk = 0.0027473 k( 273) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0027473 k( 274) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0027473 k( 275) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0027473 k( 276) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0027473 k( 277) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0027473 k( 278) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0027473 k( 279) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027473 k( 280) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0027473 k( 281) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0027473 k( 282) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0027473 k( 283) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0027473 k( 284) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0027473 k( 285) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0027473 k( 286) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0027473 k( 287) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0027473 k( 288) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0027473 k( 289) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0027473 k( 290) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0027473 k( 291) = ( 0.0977012 0.0977011 0.5000000), wk = 0.0027473 k( 292) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0027473 k( 293) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0027473 k( 294) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0027473 k( 295) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0027473 k( 296) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0027473 k( 297) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0027473 k( 298) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0027473 k( 299) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0027473 k( 300) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0027473 k( 301) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0027473 k( 302) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0027473 k( 303) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0027473 k( 304) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0027473 k( 305) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0027473 k( 306) = ( 0.0114942 0.0114943 0.5000000), wk = 0.0027473 k( 307) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0027473 k( 308) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027473 k( 309) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027473 k( 310) = ( 0.5000000 0.0000000 0.4814815), wk = 0.0027473 k( 311) = ( 0.5000000 0.0000000 0.4629630), wk = 0.0027473 k( 312) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0027473 k( 313) = ( 0.5000000 0.0000000 0.4259259), wk = 0.0027473 k( 314) = ( 0.5000000 0.0000000 0.4074074), wk = 0.0027473 k( 315) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0027473 k( 316) = ( 0.5000000 0.0000000 0.3703704), wk = 0.0027473 k( 317) = ( 0.5000000 0.0000000 0.3518519), wk = 0.0027473 k( 318) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0027473 k( 319) = ( 0.5000000 0.0000000 0.3148148), wk = 0.0027473 k( 320) = ( 0.5000000 0.0000000 0.2962963), wk = 0.0027473 k( 321) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0027473 k( 322) = ( 0.5000000 0.0000000 0.2592593), wk = 0.0027473 k( 323) = ( 0.5000000 0.0000000 0.2407407), wk = 0.0027473 k( 324) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0027473 k( 325) = ( 0.5000000 0.0000000 0.2037037), wk = 0.0027473 k( 326) = ( 0.5000000 0.0000000 0.1851852), wk = 0.0027473 k( 327) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0027473 k( 328) = ( 0.5000000 0.0000000 0.1481481), wk = 0.0027473 k( 329) = ( 0.5000000 0.0000000 0.1296296), wk = 0.0027473 k( 330) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0027473 k( 331) = ( 0.5000000 0.0000000 0.0925926), wk = 0.0027473 k( 332) = ( 0.5000000 0.0000000 0.0740741), wk = 0.0027473 k( 333) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0027473 k( 334) = ( 0.5000000 0.0000000 0.0370370), wk = 0.0027473 k( 335) = ( 0.5000000 0.0000000 0.0185185), wk = 0.0027473 k( 336) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027473 k( 337) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027473 k( 338) = ( 0.3333333 0.3333333 0.0185185), wk = 0.0027473 k( 339) = ( 0.3333333 0.3333333 0.0370370), wk = 0.0027473 k( 340) = ( 0.3333333 0.3333333 0.0555556), wk = 0.0027473 k( 341) = ( 0.3333333 0.3333333 0.0740741), wk = 0.0027473 k( 342) = ( 0.3333333 0.3333333 0.0925926), wk = 0.0027473 k( 343) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027473 k( 344) = ( 0.3333333 0.3333333 0.1296296), wk = 0.0027473 k( 345) = ( 0.3333333 0.3333333 0.1481482), wk = 0.0027473 k( 346) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027473 k( 347) = ( 0.3333333 0.3333333 0.1851852), wk = 0.0027473 k( 348) = ( 0.3333333 0.3333333 0.2037037), wk = 0.0027473 k( 349) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027473 k( 350) = ( 0.3333333 0.3333333 0.2407407), wk = 0.0027473 k( 351) = ( 0.3333333 0.3333333 0.2592593), wk = 0.0027473 k( 352) = ( 0.3333333 0.3333333 0.2777778), wk = 0.0027473 k( 353) = ( 0.3333333 0.3333333 0.2962963), wk = 0.0027473 k( 354) = ( 0.3333333 0.3333333 0.3148148), wk = 0.0027473 k( 355) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027473 k( 356) = ( 0.3333333 0.3333333 0.3518518), wk = 0.0027473 k( 357) = ( 0.3333333 0.3333333 0.3703704), wk = 0.0027473 k( 358) = ( 0.3333333 0.3333333 0.3888889), wk = 0.0027473 k( 359) = ( 0.3333333 0.3333333 0.4074074), wk = 0.0027473 k( 360) = ( 0.3333333 0.3333333 0.4259259), wk = 0.0027473 k( 361) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027473 k( 362) = ( 0.3333333 0.3333333 0.4629630), wk = 0.0027473 k( 363) = ( 0.3333333 0.3333333 0.4814815), wk = 0.0027473 k( 364) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027473 Dense grid: 21541 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 152, 24) NL pseudopotentials 0.10 Mb ( 76, 84) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 605) G-vector shells 0.00 Mb ( 270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 152, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 84, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./ZrS2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 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 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.8 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.4 secs Computing kpt #: 11 total cpu time spent up to now is 3.6 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.1 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.9 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.5 secs Computing kpt #: 22 total cpu time spent up to now is 5.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.9 secs Computing kpt #: 24 total cpu time spent up to now is 6.1 secs Computing kpt #: 25 total cpu time spent up to now is 6.3 secs Computing kpt #: 26 total cpu time spent up to now is 6.5 secs Computing kpt #: 27 total cpu time spent up to now is 6.7 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.0 secs Computing kpt #: 30 total cpu time spent up 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cpu time spent up to now is 16.4 secs Computing kpt #: 94 total cpu time spent up to now is 16.5 secs Computing kpt #: 95 total cpu time spent up to now is 16.7 secs Computing kpt #: 96 total cpu time spent up to now is 16.8 secs Computing kpt #: 97 total cpu time spent up to now is 16.9 secs Computing kpt #: 98 total cpu time spent up to now is 17.0 secs Computing kpt #: 99 total cpu time spent up to now is 17.1 secs Computing kpt #: 100 total cpu time spent up to now is 17.3 secs Computing kpt #: 101 total cpu time spent up to now is 17.4 secs Computing kpt #: 102 total cpu time spent up to now is 17.5 secs Computing kpt #: 103 total cpu time spent up to now is 17.6 secs Computing kpt #: 104 total cpu time spent up to now is 17.7 secs Computing kpt #: 105 total cpu time spent up to now is 17.8 secs Computing kpt #: 106 total cpu time spent up to now is 18.0 secs Computing kpt #: 107 total cpu time spent up to now is 18.1 secs Computing kpt #: 108 total cpu time spent up to now is 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total cpu time spent up to now is 41.6 secs Computing kpt #: 263 total cpu time spent up to now is 41.8 secs Computing kpt #: 264 total cpu time spent up to now is 41.9 secs Computing kpt #: 265 total cpu time spent up to now is 42.0 secs Computing kpt #: 266 total cpu time spent up to now is 42.1 secs Computing kpt #: 267 total cpu time spent up to now is 42.3 secs Computing kpt #: 268 total cpu time spent up to now is 42.4 secs Computing kpt #: 269 total cpu time spent up to now is 42.5 secs Computing kpt #: 270 total cpu time spent up to now is 42.7 secs Computing kpt #: 271 total cpu time spent up to now is 42.8 secs Computing kpt #: 272 total cpu time spent up to now is 42.9 secs Computing kpt #: 273 total cpu time spent up to now is 43.1 secs Computing kpt #: 274 total cpu time spent up to now is 43.2 secs Computing kpt #: 275 total cpu time spent up to now is 43.4 secs Computing kpt #: 276 total cpu time spent up to now is 43.6 secs Computing kpt #: 277 total cpu time spent up 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total cpu time spent up to now is 48.1 secs Computing kpt #: 309 total cpu time spent up to now is 48.3 secs Computing kpt #: 310 total cpu time spent up to now is 48.4 secs Computing kpt #: 311 total cpu time spent up to now is 48.5 secs Computing kpt #: 312 total cpu time spent up to now is 48.6 secs Computing kpt #: 313 total cpu time spent up to now is 48.7 secs Computing kpt #: 314 total cpu time spent up to now is 48.9 secs Computing kpt #: 315 total cpu time spent up to now is 49.0 secs Computing kpt #: 316 total cpu time spent up to now is 49.1 secs Computing kpt #: 317 total cpu time spent up to now is 49.2 secs Computing kpt #: 318 total cpu time spent up to now is 49.3 secs Computing kpt #: 319 total cpu time spent up to now is 49.5 secs Computing kpt #: 320 total cpu time spent up to now is 49.6 secs Computing kpt #: 321 total cpu time spent up to now is 49.7 secs Computing kpt #: 322 total cpu time spent up to now is 49.8 secs Computing kpt #: 323 total cpu time spent up to now is 50.0 secs Computing kpt #: 324 total cpu time spent up to now is 50.1 secs Computing kpt #: 325 total cpu time spent up to now is 50.2 secs Computing kpt #: 326 total cpu time spent up to now is 50.4 secs Computing kpt #: 327 total cpu time spent up to now is 50.5 secs Computing kpt #: 328 total cpu time spent up to now is 50.7 secs Computing kpt #: 329 total cpu time spent up to now is 50.8 secs Computing kpt #: 330 total cpu time spent up to now is 50.9 secs Computing kpt #: 331 total cpu time spent up to now is 51.1 secs Computing kpt #: 332 total cpu time spent up to now is 51.2 secs Computing kpt #: 333 total cpu time spent up to now is 51.4 secs Computing kpt #: 334 total cpu time spent up to now is 51.6 secs Computing kpt #: 335 total cpu time spent up to now is 51.8 secs Computing kpt #: 336 total cpu time spent up to now is 51.9 secs Computing kpt #: 337 total cpu time spent up to now is 52.1 secs Computing kpt #: 338 total cpu time spent up to now is 52.3 secs Computing kpt #: 339 total cpu time spent up to now is 52.5 secs Computing kpt #: 340 total cpu time spent up to now is 52.7 secs Computing kpt #: 341 total cpu time spent up to now is 53.0 secs Computing kpt #: 342 total cpu time spent up to now is 53.2 secs Computing kpt #: 343 total cpu time spent up to now is 53.4 secs Computing kpt #: 344 total cpu time spent up to now is 53.6 secs Computing kpt #: 345 total cpu time spent up to now is 53.7 secs Computing kpt #: 346 total cpu time spent up to now is 53.9 secs Computing kpt #: 347 total cpu time spent up to now is 54.1 secs Computing kpt #: 348 total cpu time spent up to now is 54.3 secs Computing kpt #: 349 total cpu time spent up to now is 54.6 secs Computing kpt #: 350 total cpu time spent up to now is 54.8 secs Computing kpt #: 351 total cpu time spent up to now is 55.0 secs Computing kpt #: 352 total cpu time spent up to now is 55.2 secs Computing kpt #: 353 total cpu time spent up to now is 55.4 secs Computing kpt #: 354 total cpu time spent up to now is 55.6 secs Computing kpt #: 355 total cpu time spent up to now is 55.8 secs Computing kpt #: 356 total cpu time spent up to now is 56.1 secs Computing kpt #: 357 total cpu time spent up to now is 56.2 secs Computing kpt #: 358 total cpu time spent up to now is 56.4 secs Computing kpt #: 359 total cpu time spent up to now is 56.7 secs Computing kpt #: 360 total cpu time spent up to now is 56.9 secs Computing kpt #: 361 total cpu time spent up to now is 57.1 secs Computing kpt #: 362 total cpu time spent up to now is 57.3 secs Computing kpt #: 363 total cpu time spent up to now is 57.4 secs Computing kpt #: 364 total cpu time spent up to now is 57.6 secs ethr = 6.25E-08, avg # of iterations = 22.2 total cpu time spent up to now is 57.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev): -7.5102 -7.5102 -5.9974 -5.9974 0.8092 0.8092 2.5682 2.5682 2.5830 2.5830 5.4366 5.4366 5.5441 5.5441 5.6305 5.6305 6.8846 6.8846 6.8903 6.8903 7.6211 7.6211 10.2735 10.2756 k = 0.0100 0.0058-0.0000 ( 2719 PWs) bands (ev): -7.5091 -7.5091 -5.9975 -5.9975 0.8107 0.8107 2.5678 2.5678 2.5827 2.5827 5.4302 5.4302 5.5367 5.5367 5.6299 5.6299 6.8888 6.8888 6.8945 6.8945 7.6223 7.6223 10.2697 10.2698 k = 0.0200 0.0115-0.0000 ( 2719 PWs) bands (ev): -7.5061 -7.5061 -5.9980 -5.9980 0.8150 0.8150 2.5660 2.5660 2.5827 2.5827 5.4103 5.4103 5.5153 5.5153 5.6283 5.6283 6.8991 6.8991 6.9084 6.9084 7.6259 7.6259 10.2566 10.2567 k = 0.0300 0.0173-0.0000 ( 2721 PWs) bands (ev): -7.5009 -7.5009 -5.9989 -5.9989 0.8224 0.8224 2.5613 2.5613 2.5844 2.5844 5.3754 5.3754 5.4831 5.4831 5.6263 5.6263 6.9132 6.9132 6.9326 6.9326 7.6322 7.6322 10.2363 10.2363 k = 0.0400 0.0231-0.0000 ( 2713 PWs) bands (ev): -7.4938 -7.4938 -6.0000 -6.0000 0.8326 0.8326 2.5535 2.5535 2.5881 2.5881 5.3238 5.3238 5.4440 5.4440 5.6241 5.6241 6.9296 6.9296 6.9655 6.9655 7.6412 7.6412 10.2109 10.2110 k = 0.0500 0.0289-0.0000 ( 2709 PWs) bands (ev): -7.4846 -7.4846 -6.0014 -6.0014 0.8457 0.8457 2.5430 2.5430 2.5937 2.5937 5.2558 5.2558 5.4008 5.4008 5.6217 5.6217 6.9468 6.9468 7.0057 7.0057 7.6534 7.6534 10.1828 10.1828 k = 0.0600 0.0346-0.0000 ( 2705 PWs) bands (ev): -7.4734 -7.4734 -6.0032 -6.0032 0.8617 0.8617 2.5301 2.5301 2.6007 2.6007 5.1735 5.1735 5.3547 5.3547 5.6188 5.6188 6.9630 6.9630 7.0519 7.0519 7.6687 7.6687 10.1539 10.1539 k = 0.0700 0.0404-0.0000 ( 2709 PWs) bands (ev): -7.4603 -7.4603 -6.0053 -6.0053 0.8805 0.8805 2.5153 2.5153 2.6091 2.6091 5.0796 5.0796 5.3059 5.3059 5.6149 5.6149 6.9768 6.9768 7.1028 7.1028 7.6875 7.6875 10.1259 10.1259 k = 0.0800 0.0462-0.0000 ( 2709 PWs) bands (ev): -7.4453 -7.4453 -6.0077 -6.0077 0.9021 0.9021 2.4988 2.4988 2.6187 2.6187 4.9765 4.9765 5.2549 5.2549 5.6097 5.6097 6.9873 6.9873 7.1575 7.1575 7.7096 7.7096 10.1004 10.1004 k = 0.0900 0.0520-0.0000 ( 2709 PWs) bands (ev): -7.4283 -7.4283 -6.0103 -6.0103 0.9264 0.9264 2.4809 2.4809 2.6294 2.6294 4.8662 4.8662 5.2021 5.2021 5.6024 5.6024 6.9939 6.9939 7.2149 7.2149 7.7350 7.7350 10.0784 10.0784 k = 0.1000 0.0577-0.0000 ( 2705 PWs) bands (ev): -7.4095 -7.4095 -6.0132 -6.0132 0.9535 0.9535 2.4619 2.4619 2.6412 2.6412 4.7500 4.7500 5.1479 5.1479 5.5928 5.5928 6.9965 6.9965 7.2743 7.2743 7.7635 7.7635 10.0608 10.0608 k = 0.1100 0.0635-0.0000 ( 2697 PWs) bands (ev): -7.3888 -7.3888 -6.0164 -6.0164 0.9831 0.9831 2.4422 2.4422 2.6539 2.6539 4.6292 4.6292 5.0931 5.0931 5.5802 5.5802 6.9949 6.9949 7.3349 7.3349 7.7947 7.7947 10.0484 10.0484 k = 0.1200 0.0693-0.0000 ( 2701 PWs) bands (ev): -7.3664 -7.3664 -6.0199 -6.0199 1.0154 1.0154 2.4219 2.4219 2.6674 2.6674 4.5049 4.5049 5.0379 5.0379 5.5642 5.5642 6.9896 6.9896 7.3962 7.3962 7.8283 7.8283 10.0417 10.0417 k = 0.1300 0.0751-0.0000 ( 2697 PWs) bands (ev): -7.3423 -7.3423 -6.0236 -6.0236 1.0501 1.0501 2.4013 2.4013 2.6817 2.6817 4.3780 4.3780 4.9828 4.9828 5.5445 5.5445 6.9809 6.9809 7.4576 7.4576 7.8640 7.8640 10.0411 10.0411 k = 0.1400 0.0808-0.0000 ( 2697 PWs) bands (ev): -7.3166 -7.3166 -6.0275 -6.0275 1.0871 1.0871 2.3807 2.3807 2.6965 2.6965 4.2490 4.2490 4.9282 4.9282 5.5207 5.5207 6.9691 6.9691 7.5186 7.5186 7.9015 7.9015 10.0468 10.0468 k = 0.1500 0.0866-0.0000 ( 2699 PWs) bands (ev): -7.2893 -7.2893 -6.0316 -6.0316 1.1265 1.1265 2.3604 2.3604 2.7118 2.7118 4.1188 4.1188 4.8743 4.8743 5.4926 5.4926 6.9546 6.9546 7.5789 7.5789 7.9406 7.9406 10.0589 10.0589 k = 0.1600 0.0924-0.0000 ( 2699 PWs) bands (ev): -7.2605 -7.2605 -6.0359 -6.0359 1.1679 1.1679 2.3406 2.3406 2.7275 2.7275 3.9879 3.9879 4.8216 4.8216 5.4601 5.4601 6.9379 6.9379 7.6381 7.6381 7.9810 7.9810 10.0774 10.0774 k = 0.1700 0.0981-0.0000 ( 2699 PWs) bands (ev): -7.2303 -7.2303 -6.0403 -6.0403 1.2113 1.2113 2.3216 2.3216 2.7433 2.7433 3.8568 3.8568 4.7702 4.7702 5.4230 5.4230 6.9193 6.9193 7.6960 7.6960 8.0227 8.0227 10.1022 10.1022 k = 0.1800 0.1039-0.0000 ( 2699 PWs) bands (ev): -7.1987 -7.1987 -6.0449 -6.0449 1.2566 1.2566 2.3034 2.3034 2.7592 2.7592 3.7262 3.7262 4.7204 4.7204 5.3814 5.3814 6.8991 6.8991 7.7522 7.7522 8.0655 8.0655 10.1331 10.1331 k = 0.1900 0.1097-0.0000 ( 2707 PWs) bands (ev): -7.1660 -7.1660 -6.0496 -6.0496 1.3034 1.3034 2.2864 2.2864 2.7750 2.7750 3.5964 3.5964 4.6723 4.6723 5.3354 5.3354 6.8777 6.8777 7.8068 7.8068 8.1092 8.1092 10.1697 10.1697 k = 0.2000 0.1155-0.0000 ( 2707 PWs) bands (ev): -7.1320 -7.1320 -6.0544 -6.0544 1.3515 1.3515 2.2707 2.2707 2.7906 2.7906 3.4681 3.4681 4.6262 4.6262 5.2851 5.2851 6.8553 6.8553 7.8595 7.8595 8.1537 8.1537 10.2116 10.2116 k = 0.2100 0.1212-0.0000 ( 2705 PWs) bands (ev): -7.0971 -7.0971 -6.0593 -6.0593 1.4007 1.4007 2.2565 2.2565 2.8057 2.8057 3.3418 3.3418 4.5823 4.5823 5.2307 5.2307 6.8321 6.8321 7.9102 7.9102 8.1991 8.1991 10.2584 10.2584 k = 0.2200 0.1270-0.0000 ( 2705 PWs) bands (ev): -7.0613 -7.0613 -6.0641 -6.0641 1.4504 1.4504 2.2437 2.2437 2.8203 2.8203 3.2181 3.2181 4.5406 4.5406 5.1724 5.1724 6.8085 6.8085 7.9590 7.9590 8.2451 8.2451 10.3094 10.3094 k = 0.2300 0.1328-0.0000 ( 2713 PWs) bands (ev): -7.0247 -7.0247 -6.0690 -6.0690 1.5002 1.5002 2.2326 2.2326 2.8341 2.8341 3.0978 3.0978 4.5013 4.5013 5.1106 5.1106 6.7846 6.7846 8.0058 8.0058 8.2917 8.2917 10.3641 10.3641 k = 0.2400 0.1386-0.0000 ( 2703 PWs) bands (ev): -6.9874 -6.9874 -6.0738 -6.0738 1.5494 1.5494 2.2230 2.2230 2.8470 2.8470 2.9818 2.9818 4.4645 4.4645 5.0455 5.0455 6.7605 6.7605 8.0506 8.0506 8.3387 8.3387 10.4217 10.4217 k = 0.2500 0.1443-0.0000 ( 2699 PWs) bands (ev): -6.9497 -6.9497 -6.0785 -6.0785 1.5971 1.5971 2.2150 2.2150 2.8575 2.8575 2.8727 2.8727 4.4303 4.4303 4.9776 4.9776 6.7365 6.7365 8.0936 8.0936 8.3860 8.3860 10.4816 10.4816 k = 0.2600 0.1501-0.0000 ( 2699 PWs) bands (ev): -6.9116 -6.9116 -6.0831 -6.0831 1.6418 1.6418 2.2083 2.2083 2.7676 2.7676 2.8701 2.8701 4.3987 4.3987 4.9071 4.9071 6.7126 6.7126 8.1347 8.1347 8.4334 8.4334 10.5419 10.5419 k = 0.2700 0.1559-0.0000 ( 2695 PWs) bands (ev): -6.8733 -6.8733 -6.0875 -6.0875 1.6818 1.6818 2.2025 2.2025 2.6741 2.6741 2.8797 2.8797 4.3698 4.3698 4.8345 4.8345 6.6891 6.6891 8.1741 8.1741 8.4808 8.4808 10.5848 10.5849 k = 0.2800 0.1617-0.0000 ( 2691 PWs) bands (ev): -6.8350 -6.8350 -6.0917 -6.0917 1.7143 1.7143 2.1971 2.1971 2.5934 2.5934 2.8880 2.8880 4.3435 4.3435 4.7601 4.7601 6.6659 6.6659 8.2120 8.2120 8.5279 8.5279 10.6228 10.6228 k = 0.2900 0.1674-0.0000 ( 2693 PWs) bands (ev): -6.7969 -6.7969 -6.0956 -6.0956 1.7353 1.7353 2.1920 2.1920 2.5297 2.5297 2.8950 2.8950 4.3199 4.3199 4.6844 4.6844 6.6433 6.6433 8.2483 8.2483 8.5746 8.5746 10.6616 10.6616 k = 0.3000 0.1732-0.0000 ( 2689 PWs) bands (ev): -6.7592 -6.7592 -6.0991 -6.0991 1.7405 1.7405 2.1880 2.1880 2.4867 2.4867 2.9006 2.9006 4.2986 4.2986 4.6078 4.6078 6.6213 6.6213 8.2833 8.2833 8.6205 8.6205 10.7010 10.7010 k = 0.3100 0.1790-0.0000 ( 2689 PWs) bands (ev): -6.7220 -6.7220 -6.1022 -6.1022 1.7264 1.7264 2.1876 2.1876 2.4653 2.4653 2.9049 2.9049 4.2796 4.2796 4.5308 4.5308 6.5999 6.5999 8.3170 8.3170 8.6655 8.6655 10.7407 10.7407 k = 0.3200 0.1848-0.0000 ( 2684 PWs) bands (ev): -6.6856 -6.6856 -6.1049 -6.1049 1.6928 1.6928 2.1932 2.1932 2.4632 2.4632 2.9079 2.9079 4.2622 4.2622 4.4542 4.4542 6.5792 6.5792 8.3494 8.3494 8.7091 8.7091 10.7805 10.7805 k = 0.3300 0.1905-0.0000 ( 2680 PWs) bands (ev): -6.6503 -6.6503 -6.1070 -6.1070 1.6434 1.6434 2.2050 2.2050 2.4763 2.4763 2.9097 2.9097 4.2454 4.2454 4.3794 4.3794 6.5594 6.5594 8.3807 8.3807 8.7512 8.7512 10.8199 10.8199 k = 0.3400 0.1963-0.0000 ( 2674 PWs) bands (ev): -6.6162 -6.6162 -6.1084 -6.1084 1.5835 1.5835 2.2218 2.2218 2.5005 2.5005 2.9103 2.9103 4.2248 4.2248 4.3109 4.3109 6.5403 6.5403 8.4108 8.4108 8.7913 8.7913 10.8587 10.8587 k = 0.3500 0.2021-0.0000 ( 2674 PWs) bands (ev): -6.5836 -6.5836 -6.1091 -6.1091 1.5178 1.5178 2.2422 2.2422 2.5321 2.5321 2.9099 2.9099 4.1860 4.1860 4.2631 4.2631 6.5222 6.5222 8.4399 8.4399 8.8292 8.8292 10.8966 10.8966 k = 0.3600 0.2078-0.0000 ( 2670 PWs) bands (ev): -6.5528 -6.5528 -6.1090 -6.1090 1.4497 1.4497 2.2653 2.2653 2.5686 2.5686 2.9086 2.9086 4.1237 4.1237 4.2418 4.2418 6.5050 6.5050 8.4678 8.4678 8.8645 8.8645 10.9334 10.9334 k = 0.3700 0.2136-0.0000 ( 2670 PWs) bands (ev): -6.5241 -6.5241 -6.1080 -6.1080 1.3817 1.3817 2.2905 2.2905 2.6075 2.6075 2.9066 2.9066 4.0537 4.0537 4.2313 4.2313 6.4887 6.4887 8.4945 8.4945 8.8969 8.8969 10.9687 10.9687 k = 0.3800 0.2194-0.0000 ( 2666 PWs) bands (ev): -6.4975 -6.4975 -6.1061 -6.1061 1.3154 1.3154 2.3176 2.3176 2.6471 2.6471 2.9039 2.9039 3.9831 3.9831 4.2248 4.2248 6.4735 6.4735 8.5200 8.5200 8.9262 8.9262 11.0023 11.0023 k = 0.3900 0.2252-0.0000 ( 2672 PWs) bands (ev): -6.4733 -6.4733 -6.1033 -6.1033 1.2519 1.2519 2.3465 2.3465 2.6858 2.6858 2.9008 2.9008 3.9139 3.9139 4.2204 4.2204 6.4593 6.4593 8.5441 8.5441 8.9523 8.9523 11.0340 11.0341 k = 0.4000 0.2309-0.0000 ( 2672 PWs) bands (ev): -6.4517 -6.4517 -6.0996 -6.0996 1.1921 1.1921 2.3772 2.3772 2.7224 2.7224 2.8975 2.8975 3.8473 3.8473 4.2175 4.2175 6.4462 6.4462 8.5668 8.5668 8.9750 8.9750 11.0636 11.0636 k = 0.4100 0.2367-0.0000 ( 2684 PWs) bands (ev): -6.4327 -6.4327 -6.0951 -6.0951 1.1366 1.1366 2.4095 2.4095 2.7556 2.7556 2.8940 2.8940 3.7841 3.7841 4.2157 4.2157 6.4342 6.4342 8.5879 8.5879 8.9943 8.9943 11.0910 11.0910 k = 0.4200 0.2425-0.0000 ( 2688 PWs) bands (ev): -6.4162 -6.4162 -6.0900 -6.0900 1.0858 1.0858 2.4432 2.4432 2.7842 2.7842 2.8905 2.8905 3.7251 3.7251 4.2146 4.2146 6.4233 6.4233 8.6073 8.6073 9.0104 9.0104 11.1158 11.1158 k = 0.4300 0.2483-0.0000 ( 2688 PWs) bands (ev): -6.4023 -6.4023 -6.0845 -6.0845 1.0402 1.0402 2.4782 2.4782 2.8072 2.8072 2.8872 2.8872 3.6712 3.6712 4.2140 4.2140 6.4136 6.4136 8.6249 8.6249 9.0234 9.0234 11.1381 11.1381 k = 0.4400 0.2540-0.0000 ( 2696 PWs) bands (ev): -6.3908 -6.3908 -6.0789 -6.0789 1.0001 1.0001 2.5140 2.5140 2.8237 2.8237 2.8842 2.8842 3.6232 3.6232 4.2139 4.2139 6.4052 6.4052 8.6405 8.6405 9.0336 9.0336 11.1576 11.1577 k = 0.4500 0.2598-0.0000 ( 2688 PWs) bands (ev): -6.3815 -6.3815 -6.0734 -6.0734 0.9658 0.9658 2.5501 2.5501 2.8330 2.8330 2.8815 2.8815 3.5819 3.5819 4.2140 4.2140 6.3979 6.3979 8.6539 8.6539 9.0413 9.0413 11.1744 11.1744 k = 0.4600 0.2656-0.0000 ( 2690 PWs) bands (ev): -6.3743 -6.3743 -6.0684 -6.0684 0.9374 0.9374 2.5858 2.5858 2.8350 2.8350 2.8793 2.8793 3.5481 3.5481 4.2142 4.2142 6.3920 6.3920 8.6651 8.6651 9.0470 9.0470 11.1882 11.1882 k = 0.4700 0.2714-0.0000 ( 2690 PWs) bands (ev): -6.3688 -6.3688 -6.0643 -6.0643 0.9152 0.9152 2.6200 2.6200 2.8304 2.8304 2.8774 2.8774 3.5219 3.5219 4.2145 4.2145 6.3873 6.3873 8.6739 8.6739 9.0509 9.0509 11.1991 11.1991 k = 0.4800 0.2771-0.0000 ( 2688 PWs) bands (ev): -6.3651 -6.3651 -6.0611 -6.0611 0.8992 0.8992 2.6505 2.6505 2.8209 2.8209 2.8760 2.8760 3.5034 3.5034 4.2148 4.2148 6.3840 6.3840 8.6803 8.6803 9.0535 9.0535 11.2069 11.2069 k = 0.4900 0.2829-0.0000 ( 2686 PWs) bands (ev): -6.3629 -6.3629 -6.0591 -6.0591 0.8896 0.8896 2.6734 2.6734 2.8105 2.8105 2.8751 2.8751 3.4925 3.4925 4.2150 4.2150 6.3820 6.3820 8.6841 8.6841 9.0549 9.0549 11.2115 11.2115 k = 0.5000 0.2887-0.0000 ( 2690 PWs) bands (ev): -6.3622 -6.3622 -6.0584 -6.0584 0.8864 0.8864 2.6825 2.6825 2.8057 2.8057 2.8748 2.8748 3.4889 3.4889 4.2150 4.2150 6.3813 6.3813 8.6854 8.6854 9.0554 9.0554 11.2131 11.2131 k = 0.5000 0.2887-0.0000 ( 2690 PWs) bands (ev): -6.3622 -6.3622 -6.0584 -6.0584 0.8864 0.8864 2.6825 2.6825 2.8057 2.8057 2.8748 2.8748 3.4889 3.4889 4.2150 4.2150 6.3813 6.3813 8.6854 8.6854 9.0554 9.0554 11.2131 11.2131 k = 0.4943 0.2986-0.0000 ( 2686 PWs) bands (ev): -6.3616 -6.3616 -6.0585 -6.0585 0.8878 0.8878 2.6722 2.6722 2.8068 2.8068 2.8829 2.8829 3.4911 3.4911 4.2071 4.2071 6.3882 6.3882 8.6847 8.6847 9.0538 9.0538 11.2048 11.2048 k = 0.4885 0.3086-0.0000 ( 2682 PWs) bands (ev): -6.3601 -6.3601 -6.0589 -6.0589 0.8920 0.8920 2.6457 2.6457 2.8099 2.8099 2.9032 2.9032 3.4974 3.4974 4.1836 4.1836 6.4085 6.4085 8.6825 8.6825 9.0489 9.0489 11.1808 11.1808 k = 0.4828 0.3185-0.0000 ( 2694 PWs) bands (ev): -6.3574 -6.3574 -6.0594 -6.0594 0.8990 0.8990 2.6099 2.6099 2.8145 2.8145 2.9292 2.9292 3.5079 3.5079 4.1456 4.1456 6.4413 6.4413 8.6790 8.6790 9.0408 9.0408 11.1436 11.1436 k = 0.4770 0.3285-0.0000 ( 2694 PWs) bands (ev): -6.3538 -6.3538 -6.0602 -6.0602 0.9088 0.9088 2.5693 2.5693 2.8208 2.8208 2.9565 2.9565 3.5222 3.5222 4.0946 4.0946 6.4850 6.4850 8.6742 8.6742 9.0297 9.0297 11.0965 11.0965 k = 0.4713 0.3384-0.0000 ( 2698 PWs) bands (ev): -6.3491 -6.3491 -6.0611 -6.0611 0.9214 0.9214 2.5263 2.5263 2.8286 2.8286 2.9829 2.9829 3.5400 3.5400 4.0326 4.0326 6.5379 6.5379 8.6684 8.6684 9.0155 9.0155 11.0426 11.0426 k = 0.4655 0.3484-0.0000 ( 2706 PWs) bands (ev): -6.3435 -6.3435 -6.0623 -6.0623 0.9367 0.9367 2.4821 2.4821 2.8379 2.8379 3.0075 3.0075 3.5607 3.5607 3.9613 3.9613 6.5982 6.5982 8.6618 8.6618 8.9986 8.9986 10.9843 10.9843 k = 0.4598 0.3584-0.0000 ( 2704 PWs) bands (ev): -6.3370 -6.3370 -6.0637 -6.0637 0.9547 0.9547 2.4376 2.4376 2.8487 2.8487 3.0298 3.0298 3.5832 3.5832 3.8832 3.8832 6.6642 6.6642 8.6546 8.6546 8.9790 8.9790 10.9239 10.9239 k = 0.4540 0.3683-0.0000 ( 2696 PWs) bands (ev): -6.3295 -6.3295 -6.0653 -6.0653 0.9753 0.9753 2.3933 2.3933 2.8607 2.8607 3.0499 3.0499 3.6055 3.6055 3.8013 3.8013 6.7342 6.7342 8.6471 8.6471 8.9570 8.9570 10.8627 10.8627 k = 0.4483 0.3783-0.0000 ( 2698 PWs) bands (ev): -6.3213 -6.3213 -6.0671 -6.0671 0.9986 0.9986 2.3498 2.3498 2.8737 2.8737 3.0678 3.0678 3.6190 3.6190 3.7249 3.7249 6.8070 6.8070 8.6395 8.6395 8.9330 8.9330 10.8019 10.8019 k = 0.4425 0.3882-0.0000 ( 2698 PWs) bands (ev): -6.3123 -6.3123 -6.0690 -6.0690 1.0244 1.0244 2.3073 2.3073 2.8875 2.8875 3.0838 3.0838 3.5831 3.5831 3.6953 3.6953 6.8811 6.8811 8.6322 8.6322 8.9072 8.9072 10.7425 10.7425 k = 0.4368 0.3982-0.0000 ( 2696 PWs) bands (ev): -6.3026 -6.3026 -6.0712 -6.0712 1.0527 1.0527 2.2661 2.2661 2.9015 2.9015 3.0982 3.0982 3.5003 3.5003 3.7109 3.7109 6.9557 6.9557 8.6253 8.6253 8.8799 8.8799 10.6851 10.6851 k = 0.4310 0.4081-0.0000 ( 2696 PWs) bands (ev): -6.2923 -6.2923 -6.0735 -6.0735 1.0833 1.0833 2.2265 2.2265 2.9149 2.9149 3.1112 3.1112 3.4085 3.4085 3.7347 3.7347 7.0296 7.0296 8.6191 8.6191 8.8518 8.8518 10.6302 10.6302 k = 0.4253 0.4181-0.0000 ( 2696 PWs) bands (ev): -6.2815 -6.2815 -6.0760 -6.0760 1.1164 1.1164 2.1886 2.1886 2.9259 2.9259 3.1230 3.1230 3.3168 3.3168 3.7593 3.7593 7.1021 7.1021 8.6138 8.6138 8.8231 8.8231 10.5784 10.5784 k = 0.4195 0.4280-0.0000 ( 2696 PWs) bands (ev): -6.2703 -6.2703 -6.0786 -6.0786 1.1516 1.1516 2.1526 2.1526 2.9310 2.9310 3.1339 3.1339 3.2309 3.2309 3.7830 3.7830 7.1723 7.1723 8.6093 8.6093 8.7946 8.7946 10.5300 10.5300 k = 0.4138 0.4380-0.0000 ( 2688 PWs) bands (ev): -6.2587 -6.2587 -6.0813 -6.0813 1.1891 1.1891 2.1187 2.1187 2.9216 2.9216 3.1429 3.1429 3.1610 3.1610 3.8050 3.8050 7.2397 7.2397 8.6059 8.6059 8.7668 8.7668 10.4855 10.4855 k = 0.4080 0.4479-0.0000 ( 2684 PWs) bands (ev): -6.2469 -6.2469 -6.0842 -6.0842 1.2286 1.2286 2.0869 2.0869 2.8850 2.8850 3.1158 3.1158 3.1549 3.1549 3.8247 3.8247 7.3035 7.3035 8.6031 8.6031 8.7405 8.7405 10.4452 10.4452 k = 0.4023 0.4579-0.0000 ( 2686 PWs) bands (ev): -6.2349 -6.2349 -6.0871 -6.0871 1.2700 1.2700 2.0575 2.0575 2.8198 2.8198 3.1029 3.1029 3.1639 3.1639 3.8420 3.8420 7.3631 7.3631 8.6008 8.6008 8.7166 8.7166 10.4095 10.4095 k = 0.3966 0.4679-0.0000 ( 2690 PWs) bands (ev): -6.2230 -6.2230 -6.0901 -6.0901 1.3134 1.3134 2.0304 2.0304 2.7387 2.7387 3.1071 3.1071 3.1727 3.1727 3.8567 3.8567 7.4179 7.4179 8.5985 8.5985 8.6960 8.6960 10.3787 10.3787 k = 0.3908 0.4778-0.0000 ( 2690 PWs) bands (ev): -6.2112 -6.2112 -6.0932 -6.0932 1.3585 1.3585 2.0057 2.0057 2.6515 2.6515 3.1189 3.1189 3.1812 3.1812 3.8688 3.8688 7.4675 7.4675 8.5954 8.5954 8.6798 8.6798 10.3532 10.3532 k = 0.3851 0.4878-0.0000 ( 2698 PWs) bands (ev): -6.1997 -6.1997 -6.0964 -6.0964 1.4053 1.4053 1.9836 1.9836 2.5629 2.5629 3.1339 3.1339 3.1895 3.1895 3.8781 3.8781 7.5114 7.5114 8.5912 8.5912 8.6687 8.6687 10.3334 10.3334 k = 0.3793 0.4977-0.0000 ( 2700 PWs) bands (ev): -6.1885 -6.1885 -6.0995 -6.0995 1.4535 1.4535 1.9640 1.9640 2.4750 2.4750 3.1498 3.1498 3.1974 3.1974 3.8850 3.8850 7.5493 7.5493 8.5863 8.5863 8.6623 8.6623 10.3196 10.3196 k = 0.3736 0.5077-0.0000 ( 2700 PWs) bands (ev): -6.1779 -6.1779 -6.1026 -6.1026 1.5032 1.5032 1.9470 1.9470 2.3889 2.3889 3.1657 3.1657 3.2050 3.2050 3.8895 3.8895 7.5811 7.5811 8.5816 8.5816 8.6595 8.6595 10.3122 10.3122 k = 0.3678 0.5176-0.0000 ( 2692 PWs) bands (ev): -6.1680 -6.1680 -6.1056 -6.1056 1.5542 1.5542 1.9325 1.9325 2.3054 2.3054 3.1805 3.1805 3.2123 3.2123 3.8920 3.8920 7.6069 7.6069 8.5783 8.5783 8.6589 8.6589 10.3114 10.3114 k = 0.3621 0.5276-0.0000 ( 2688 PWs) bands (ev): -6.1590 -6.1590 -6.1085 -6.1085 1.6062 1.6062 1.9206 1.9206 2.2250 2.2250 3.1938 3.1938 3.2193 3.2193 3.8928 3.8928 7.6270 7.6270 8.5768 8.5768 8.6593 8.6593 10.3175 10.3175 k = 0.3563 0.5375-0.0000 ( 2692 PWs) bands (ev): -6.1512 -6.1512 -6.1111 -6.1111 1.6593 1.6593 1.9113 1.9113 2.1482 2.1482 3.2048 3.2048 3.2260 3.2260 3.8924 3.8924 7.6419 7.6419 8.5773 8.5773 8.6599 8.6599 10.3307 10.3307 k = 0.3506 0.5475-0.0000 ( 2698 PWs) bands (ev): -6.1446 -6.1446 -6.1133 -6.1133 1.7131 1.7131 1.9046 1.9046 2.0753 2.0753 3.2133 3.2133 3.2320 3.2320 3.8911 3.8911 7.6522 7.6522 8.5793 8.5793 8.6602 8.6602 10.3509 10.3509 k = 0.3448 0.5574-0.0000 ( 2702 PWs) bands (ev): -6.1398 -6.1398 -6.1150 -6.1150 1.7673 1.7673 1.9003 1.9003 2.0068 2.0068 3.2193 3.2193 3.2371 3.2371 3.8896 3.8896 7.6588 7.6588 8.5821 8.5821 8.6600 8.6600 10.3780 10.3780 k = 0.3391 0.5674-0.0000 ( 2702 PWs) bands (ev): -6.1370 -6.1370 -6.1158 -6.1158 1.8211 1.8211 1.8984 1.8984 1.9438 1.9438 3.2228 3.2228 3.2405 3.2405 3.8882 3.8882 7.6622 7.6622 8.5845 8.5845 8.6596 8.6596 10.4114 10.4114 k = 0.3333 0.5774-0.0000 ( 2700 PWs) bands (ev): -6.1362 -6.1362 -6.1160 -6.1160 1.8612 1.8612 1.8958 1.8958 1.9027 1.9027 3.2239 3.2239 3.2417 3.2417 3.8877 3.8877 7.6632 7.6632 8.5856 8.5856 8.6594 8.6594 10.4411 10.4411 k = 0.3333 0.5774-0.0000 ( 2700 PWs) bands (ev): -6.1362 -6.1362 -6.1160 -6.1160 1.8612 1.8612 1.8958 1.8958 1.9027 1.9027 3.2239 3.2239 3.2417 3.2417 3.8877 3.8877 7.6632 7.6632 8.5856 8.5856 8.6594 8.6594 10.4411 10.4411 k = 0.3276 0.5674-0.0000 ( 2704 PWs) bands (ev): -6.1368 -6.1368 -6.1161 -6.1161 1.8221 1.8221 1.9018 1.9018 1.9393 1.9393 3.2227 3.2227 3.2405 3.2405 3.8884 3.8884 7.6624 7.6624 8.5842 8.5842 8.6598 8.6598 10.4096 10.4096 k = 0.3218 0.5574-0.0000 ( 2692 PWs) bands (ev): -6.1383 -6.1383 -6.1167 -6.1167 1.7735 1.7735 1.9070 1.9070 1.9937 1.9937 3.2187 3.2187 3.2369 3.2369 3.8909 3.8909 7.6600 7.6600 8.5796 8.5796 8.6614 8.6614 10.3704 10.3704 k = 0.3161 0.5475-0.0000 ( 2690 PWs) bands (ev): -6.1404 -6.1404 -6.1185 -6.1185 1.7291 1.7291 1.9142 1.9142 2.0491 2.0491 3.2114 3.2114 3.2313 3.2313 3.8956 3.8956 7.6563 7.6563 8.5716 8.5716 8.6644 8.6644 10.3335 10.3335 k = 0.3103 0.5375-0.0000 ( 2690 PWs) bands (ev): -6.1428 -6.1428 -6.1214 -6.1214 1.6897 1.6897 1.9233 1.9233 2.1043 2.1043 3.2001 3.2001 3.2245 3.2245 3.9028 3.9028 7.6513 7.6513 8.5605 8.5605 8.6685 8.6685 10.2993 10.2993 k = 0.3046 0.5276-0.0000 ( 2692 PWs) bands (ev): -6.1459 -6.1459 -6.1256 -6.1256 1.6558 1.6558 1.9341 1.9341 2.1591 2.1591 3.1846 3.1846 3.2168 3.2168 3.9129 3.9129 7.6450 7.6450 8.5466 8.5466 8.6739 8.6739 10.2676 10.2676 k = 0.2989 0.5176-0.0000 ( 2692 PWs) bands (ev): -6.1499 -6.1499 -6.1304 -6.1304 1.6273 1.6273 1.9465 1.9465 2.2131 2.2131 3.1650 3.1650 3.2086 3.2086 3.9259 3.9259 7.6371 7.6371 8.5304 8.5304 8.6806 8.6806 10.2384 10.2384 k = 0.2931 0.5077-0.0000 ( 2688 PWs) bands (ev): -6.1560 -6.1560 -6.1350 -6.1350 1.6046 1.6046 1.9603 1.9603 2.2660 2.2660 3.1415 3.1415 3.2000 3.2000 3.9418 3.9418 7.6273 7.6273 8.5122 8.5122 8.6889 8.6889 10.2112 10.2112 k = 0.2874 0.4977-0.0000 ( 2684 PWs) bands (ev): -6.1650 -6.1650 -6.1385 -6.1385 1.5875 1.5875 1.9752 1.9752 2.3175 2.3175 3.1147 3.1147 3.1914 3.1914 3.9609 3.9609 7.6155 7.6155 8.4922 8.4922 8.6991 8.6991 10.1857 10.1857 k = 0.2816 0.4878-0.0000 ( 2692 PWs) bands (ev): -6.1770 -6.1770 -6.1409 -6.1409 1.5762 1.5762 1.9910 1.9910 2.3671 2.3671 3.0848 3.0848 3.1833 3.1833 3.9829 3.9829 7.6013 7.6013 8.4707 8.4707 8.7115 8.7115 10.1614 10.1614 k = 0.2759 0.4778-0.0000 ( 2692 PWs) bands (ev): -6.1917 -6.1917 -6.1424 -6.1424 1.5707 1.5707 2.0074 2.0074 2.4142 2.4142 3.0525 3.0525 3.1761 3.1761 4.0078 4.0078 7.5846 7.5846 8.4479 8.4479 8.7263 8.7263 10.1377 10.1377 k = 0.2701 0.4679-0.0000 ( 2684 PWs) bands (ev): -6.2088 -6.2088 -6.1432 -6.1432 1.5711 1.5711 2.0241 2.0241 2.4581 2.4581 3.0186 3.0186 3.1703 3.1703 4.0355 4.0355 7.5655 7.5655 8.4239 8.4239 8.7434 8.7434 10.1144 10.1144 k = 0.2644 0.4579-0.0000 ( 2684 PWs) bands (ev): -6.2281 -6.2281 -6.1436 -6.1436 1.5772 1.5772 2.0407 2.0407 2.4975 2.4975 2.9842 2.9842 3.1667 3.1667 4.0659 4.0659 7.5441 7.5441 8.3988 8.3988 8.7629 8.7629 10.0909 10.0909 k = 0.2586 0.4479-0.0000 ( 2682 PWs) bands (ev): -6.2496 -6.2496 -6.1435 -6.1435 1.5890 1.5890 2.0571 2.0571 2.5309 2.5309 2.9513 2.9513 3.1656 3.1656 4.0989 4.0989 7.5206 7.5206 8.3727 8.3727 8.7843 8.7843 10.0670 10.0670 k = 0.2529 0.4380-0.0000 ( 2680 PWs) bands (ev): -6.2732 -6.2732 -6.1431 -6.1431 1.6066 1.6066 2.0728 2.0728 2.5554 2.5554 2.9225 2.9225 3.1676 3.1676 4.1343 4.1343 7.4954 7.4954 8.3457 8.3457 8.8071 8.8071 10.0425 10.0425 k = 0.2471 0.4280-0.0000 ( 2684 PWs) bands (ev): -6.2987 -6.2987 -6.1422 -6.1422 1.6297 1.6297 2.0876 2.0876 2.5675 2.5675 2.9014 2.9014 3.1733 3.1733 4.1721 4.1721 7.4689 7.4689 8.3179 8.3179 8.8307 8.8307 10.0174 10.0174 k = 0.2414 0.4181-0.0000 ( 2688 PWs) bands (ev): -6.3260 -6.3260 -6.1411 -6.1411 1.6583 1.6583 2.1012 2.1012 2.5640 2.5640 2.8915 2.8915 3.1830 3.1830 4.2120 4.2120 7.4416 7.4416 8.2893 8.2893 8.8541 8.8541 9.9918 9.9918 k = 0.2356 0.4081-0.0000 ( 2688 PWs) bands (ev): -6.3551 -6.3551 -6.1395 -6.1395 1.6922 1.6922 2.1135 2.1135 2.5443 2.5443 2.8936 2.8936 3.1970 3.1970 4.2539 4.2539 7.4140 7.4140 8.2601 8.2601 8.8766 8.8766 9.9660 9.9660 k = 0.2299 0.3982-0.0000 ( 2684 PWs) bands (ev): -6.3858 -6.3858 -6.1377 -6.1377 1.7314 1.7314 2.1244 2.1244 2.5110 2.5110 2.9050 2.9050 3.2156 3.2156 4.2979 4.2979 7.3865 7.3865 8.2302 8.2302 8.8971 8.8971 9.9404 9.9404 k = 0.2241 0.3882-0.0000 ( 2680 PWs) bands (ev): -6.4181 -6.4181 -6.1355 -6.1355 1.7755 1.7755 2.1337 2.1337 2.4678 2.4678 2.9223 2.9223 3.2390 3.2390 4.3436 4.3436 7.3597 7.3597 8.1998 8.1998 8.9144 8.9144 9.9157 9.9157 k = 0.2184 0.3783-0.0000 ( 2684 PWs) bands (ev): -6.4517 -6.4517 -6.1330 -6.1330 1.8244 1.8244 2.1417 2.1417 2.4180 2.4180 2.9425 2.9425 3.2671 3.2671 4.3911 4.3911 7.3340 7.3340 8.1688 8.1688 8.9276 8.9276 9.8928 9.8928 k = 0.2126 0.3683-0.0000 ( 2684 PWs) bands (ev): -6.4866 -6.4866 -6.1302 -6.1302 1.8778 1.8778 2.1483 2.1483 2.3638 2.3638 2.9636 2.9636 3.3000 3.3000 4.4400 4.4400 7.3096 7.3096 8.1372 8.1372 8.9354 8.9354 9.8723 9.8723 k = 0.2069 0.3584-0.0000 ( 2690 PWs) bands (ev): -6.5225 -6.5225 -6.1271 -6.1271 1.9355 1.9355 2.1537 2.1537 2.3067 2.3067 2.9844 2.9844 3.3374 3.3374 4.4904 4.4904 7.2870 7.2870 8.1053 8.1053 8.9371 8.9371 9.8553 9.8553 k = 0.2011 0.3484-0.0000 ( 2694 PWs) bands (ev): -6.5595 -6.5595 -6.1237 -6.1237 1.9969 1.9969 2.1579 2.1579 2.2479 2.2479 3.0044 3.0044 3.3792 3.3792 4.5421 4.5421 7.2664 7.2664 8.0728 8.0728 8.9318 8.9318 9.8423 9.8423 k = 0.1954 0.3384-0.0000 ( 2692 PWs) bands (ev): -6.5973 -6.5973 -6.1201 -6.1201 2.0614 2.0614 2.1591 2.1591 2.1906 2.1906 3.0234 3.0234 3.4252 3.4252 4.5949 4.5949 7.2480 7.2480 8.0400 8.0400 8.9193 8.9193 9.8340 9.8340 k = 0.1897 0.3285-0.0000 ( 2692 PWs) bands (ev): -6.6357 -6.6357 -6.1162 -6.1162 2.1120 2.1120 2.1390 2.1390 2.1703 2.1703 3.0413 3.0413 3.4751 3.4751 4.6486 4.6486 7.2318 7.2318 8.0067 8.0067 8.8993 8.8993 9.8304 9.8304 k = 0.1839 0.3185-0.0000 ( 2688 PWs) bands (ev): -6.6747 -6.6747 -6.1121 -6.1121 2.0582 2.0582 2.1716 2.1716 2.2034 2.2034 3.0584 3.0584 3.5286 3.5286 4.7030 4.7030 7.2180 7.2180 7.9730 7.9730 8.8723 8.8723 9.8315 9.8315 k = 0.1782 0.3086-0.0000 ( 2686 PWs) bands (ev): -6.7141 -6.7141 -6.1079 -6.1079 1.9965 1.9965 2.1754 2.1754 2.2748 2.2748 3.0754 3.0754 3.5855 3.5855 4.7580 4.7580 7.2065 7.2065 7.9390 7.9390 8.8389 8.8389 9.8369 9.8369 k = 0.1724 0.2986-0.0000 ( 2690 PWs) bands (ev): -6.7537 -6.7537 -6.1034 -6.1034 1.9342 1.9342 2.1796 2.1796 2.3473 2.3473 3.0932 3.0932 3.6454 3.6454 4.8133 4.8133 7.1973 7.1973 7.9046 7.9046 8.7998 8.7998 9.8461 9.8461 k = 0.1667 0.2887-0.0000 ( 2686 PWs) bands (ev): -6.7934 -6.7934 -6.0988 -6.0988 1.8721 1.8721 2.1844 2.1844 2.4190 2.4190 3.1129 3.1129 3.7082 3.7082 4.8688 4.8688 7.1903 7.1903 7.8699 7.8699 8.7559 8.7559 9.8586 9.8586 k = 0.1609 0.2787-0.0000 ( 2690 PWs) bands (ev): -6.8331 -6.8331 -6.0941 -6.0941 1.8104 1.8104 2.1901 2.1901 2.4881 2.4881 3.1365 3.1365 3.7735 3.7735 4.9241 4.9241 7.1854 7.1854 7.8347 7.8347 8.7081 8.7081 9.8737 9.8737 k = 0.1552 0.2688-0.0000 ( 2690 PWs) bands (ev): -6.8727 -6.8727 -6.0892 -6.0892 1.7493 1.7493 2.1967 2.1967 2.5521 2.5521 3.1662 3.1662 3.8412 3.8412 4.9790 4.9790 7.1824 7.1824 7.7992 7.7992 8.6571 8.6571 9.8909 9.8909 k = 0.1494 0.2588-0.0000 ( 2684 PWs) bands (ev): -6.9119 -6.9119 -6.0843 -6.0843 1.6891 1.6891 2.2043 2.2043 2.6085 2.6085 3.2044 3.2044 3.9109 3.9109 5.0333 5.0333 7.1810 7.1810 7.7633 7.7633 8.6037 8.6037 9.9098 9.9098 k = 0.1437 0.2489-0.0000 ( 2692 PWs) bands (ev): -6.9507 -6.9507 -6.0793 -6.0793 1.6300 1.6300 2.2131 2.2131 2.6552 2.6552 3.2534 3.2534 3.9824 3.9824 5.0866 5.0866 7.1810 7.1810 7.7270 7.7270 8.5486 8.5486 9.9299 9.9299 k = 0.1379 0.2389-0.0000 ( 2695 PWs) bands (ev): -6.9890 -6.9890 -6.0742 -6.0742 1.5720 1.5720 2.2231 2.2231 2.6908 2.6908 3.3144 3.3144 4.0555 4.0555 5.1387 5.1387 7.1821 7.1821 7.6903 7.6903 8.4922 8.4922 9.9510 9.9510 k = 0.1322 0.2289-0.0000 ( 2695 PWs) bands (ev): -7.0266 -7.0266 -6.0692 -6.0692 1.5154 1.5154 2.2343 2.2343 2.7155 2.7155 3.3872 3.3872 4.1300 4.1300 5.1892 5.1892 7.1841 7.1841 7.6531 7.6531 8.4350 8.4350 9.9728 9.9728 k = 0.1264 0.2190-0.0000 ( 2691 PWs) bands (ev): -7.0635 -7.0635 -6.0642 -6.0642 1.4602 1.4602 2.2469 2.2469 2.7308 2.7308 3.4705 3.4705 4.2057 4.2057 5.2379 5.2379 7.1867 7.1867 7.6155 7.6155 8.3775 8.3775 9.9950 9.9950 k = 0.1207 0.2090-0.0000 ( 2691 PWs) bands (ev): -7.0994 -7.0994 -6.0592 -6.0592 1.4066 1.4066 2.2606 2.2606 2.7383 2.7383 3.5625 3.5625 4.2823 4.2823 5.2844 5.2844 7.1896 7.1896 7.5773 7.5773 8.3199 8.3199 10.0174 10.0174 k = 0.1149 0.1991-0.0000 ( 2691 PWs) bands (ev): -7.1344 -7.1344 -6.0543 -6.0543 1.3547 1.3547 2.2755 2.2755 2.7398 2.7398 3.6614 3.6614 4.3595 4.3595 5.3284 5.3284 7.1923 7.1923 7.5387 7.5387 8.2626 8.2626 10.0398 10.0398 k = 0.1092 0.1891-0.0000 ( 2691 PWs) bands (ev): -7.1683 -7.1683 -6.0494 -6.0494 1.3047 1.3047 2.2916 2.2916 2.7368 2.7368 3.7657 3.7657 4.4372 4.4372 5.3698 5.3698 7.1947 7.1947 7.4996 7.4996 8.2059 8.2059 10.0621 10.0621 k = 0.1034 0.1792-0.0000 ( 2687 PWs) bands (ev): -7.2009 -7.2009 -6.0447 -6.0447 1.2566 1.2566 2.3086 2.3086 2.7305 2.7305 3.8740 3.8740 4.5151 4.5151 5.4081 5.4081 7.1964 7.1964 7.4599 7.4599 8.1501 8.1501 10.0839 10.0839 k = 0.0977 0.1692-0.0000 ( 2683 PWs) bands (ev): -7.2324 -7.2324 -6.0401 -6.0401 1.2105 1.2105 2.3266 2.3266 2.7218 2.7218 3.9854 3.9854 4.5930 4.5930 5.4433 5.4433 7.1969 7.1969 7.4199 7.4199 8.0954 8.0954 10.1052 10.1052 k = 0.0920 0.1593-0.0000 ( 2685 PWs) bands (ev): -7.2624 -7.2624 -6.0356 -6.0356 1.1666 1.1666 2.3454 2.3454 2.7114 2.7114 4.0990 4.0990 4.6704 4.6704 5.4751 5.4751 7.1959 7.1959 7.3794 7.3794 8.0420 8.0420 10.1256 10.1256 k = 0.0862 0.1493-0.0000 ( 2681 PWs) bands (ev): -7.2911 -7.2911 -6.0314 -6.0314 1.1249 1.1249 2.3648 2.3648 2.6999 2.6999 4.2140 4.2140 4.7473 4.7473 5.5034 5.5034 7.1929 7.1929 7.3387 7.3387 7.9905 7.9905 10.1411 10.1411 k = 0.0805 0.1394-0.0000 ( 2689 PWs) bands (ev): -7.3182 -7.3182 -6.0273 -6.0273 1.0854 1.0854 2.3846 2.3846 2.6877 2.6877 4.3297 4.3297 4.8232 4.8232 5.5282 5.5282 7.1874 7.1874 7.2979 7.2979 7.9410 7.9410 10.1198 10.1198 k = 0.0747 0.1294-0.0000 ( 2699 PWs) bands (ev): -7.3437 -7.3437 -6.0234 -6.0234 1.0484 1.0484 2.4046 2.4046 2.6753 2.6753 4.4454 4.4454 4.8978 4.8978 5.5495 5.5495 7.1790 7.1790 7.2572 7.2572 7.8941 7.8941 10.1007 10.1008 k = 0.0690 0.1195-0.0000 ( 2699 PWs) bands (ev): -7.3677 -7.3677 -6.0197 -6.0197 1.0138 1.0138 2.4247 2.4247 2.6628 2.6628 4.5603 4.5603 4.9707 4.9707 5.5674 5.5674 7.1669 7.1669 7.2171 7.2171 7.8502 7.8502 10.0893 10.0893 k = 0.0632 0.1095-0.0000 ( 2703 PWs) bands (ev): -7.3899 -7.3899 -6.0163 -6.0163 0.9818 0.9818 2.4445 2.4445 2.6506 2.6506 4.6737 4.6737 5.0415 5.0415 5.5821 5.5821 7.1499 7.1499 7.1786 7.1786 7.8097 7.8097 10.0855 10.0855 k = 0.0575 0.0995-0.0000 ( 2703 PWs) bands (ev): -7.4103 -7.4103 -6.0131 -6.0131 0.9523 0.9523 2.4638 2.4638 2.6389 2.6389 4.7848 4.7848 5.1099 5.1099 5.5939 5.5939 7.1250 7.1250 7.1446 7.1446 7.7730 7.7730 10.0889 10.0889 k = 0.0517 0.0896-0.0000 ( 2707 PWs) bands (ev): -7.4290 -7.4290 -6.0102 -6.0102 0.9254 0.9254 2.4824 2.4824 2.6279 2.6279 4.8924 4.8924 5.1753 5.1753 5.6030 5.6030 7.0917 7.0917 7.1162 7.1162 7.7405 7.7405 10.0989 10.0989 k = 0.0460 0.0796-0.0000 ( 2707 PWs) bands (ev): -7.4458 -7.4458 -6.0076 -6.0076 0.9013 0.9013 2.4999 2.4999 2.6177 2.6177 4.9955 4.9955 5.2372 5.2372 5.6099 5.6099 7.0563 7.0563 7.0875 7.0875 7.7124 7.7124 10.1147 10.1147 k = 0.0402 0.0697-0.0000 ( 2701 PWs) bands (ev): -7.4608 -7.4608 -6.0052 -6.0052 0.8799 0.8799 2.5161 2.5161 2.6084 2.6084 5.0925 5.0925 5.2953 5.2953 5.6150 5.6150 7.0219 7.0219 7.0566 7.0566 7.6886 7.6886 10.1355 10.1355 k = 0.0345 0.0597-0.0000 ( 2709 PWs) bands (ev): -7.4738 -7.4738 -6.0032 -6.0032 0.8612 0.8612 2.5306 2.5306 2.6003 2.6003 5.1815 5.1815 5.3492 5.3492 5.6188 5.6188 6.9899 6.9899 7.0238 7.0238 7.6690 7.6690 10.1598 10.1598 k = 0.0287 0.0498-0.0000 ( 2709 PWs) bands (ev): -7.4848 -7.4848 -6.0014 -6.0014 0.8454 0.8454 2.5433 2.5433 2.5934 2.5934 5.2602 5.2602 5.3987 5.3987 5.6217 5.6217 6.9609 6.9609 6.9905 6.9905 7.6533 7.6533 10.1862 10.1862 k = 0.0230 0.0398-0.0000 ( 2713 PWs) bands (ev): -7.4939 -7.4939 -6.0000 -6.0000 0.8324 0.8324 2.5537 2.5537 2.5880 2.5880 5.3258 5.3258 5.4437 5.4437 5.6241 5.6241 6.9358 6.9358 6.9585 6.9585 7.6411 7.6411 10.2127 10.2127 k = 0.0172 0.0299-0.0000 ( 2723 PWs) bands (ev): -7.5010 -7.5010 -5.9988 -5.9988 0.8222 0.8222 2.5614 2.5614 2.5843 2.5843 5.3762 5.3762 5.4834 5.4834 5.6263 5.6263 6.9151 6.9151 6.9301 6.9301 7.6321 7.6321 10.2370 10.2370 k = 0.0115 0.0199-0.0000 ( 2719 PWs) bands (ev): -7.5061 -7.5061 -5.9980 -5.9980 0.8150 0.8150 2.5660 2.5660 2.5827 2.5827 5.4106 5.4106 5.5155 5.5155 5.6283 5.6283 6.8994 6.8994 6.9079 6.9079 7.6259 7.6259 10.2569 10.2569 k = 0.0057 0.0100-0.0000 ( 2719 PWs) bands (ev): -7.5091 -7.5091 -5.9975 -5.9975 0.8106 0.8106 2.5678 2.5678 2.5827 2.5827 5.4303 5.4303 5.5367 5.5367 5.6299 5.6299 6.8888 6.8888 6.8944 6.8944 7.6223 7.6223 10.2698 10.2703 k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev): -7.5102 -7.5102 -5.9974 -5.9974 0.8092 0.8092 2.5682 2.5682 2.5830 2.5830 5.4366 5.4366 5.5441 5.5441 5.6305 5.6305 6.8846 6.8846 6.8903 6.8903 7.6211 7.6211 10.2736 10.2757 k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev): -7.5102 -7.5102 -5.9974 -5.9974 0.8092 0.8092 2.5682 2.5682 2.5830 2.5830 5.4366 5.4366 5.5441 5.5441 5.6305 5.6305 6.8846 6.8846 6.8903 6.8903 7.6211 7.6211 10.2735 10.2743 k = 0.0000 0.0000 0.0115 ( 2713 PWs) bands (ev): -7.5094 -7.5094 -5.9987 -5.9987 0.8119 0.8119 2.5684 2.5684 2.5831 2.5831 5.4354 5.4354 5.5435 5.5435 5.6239 5.6239 6.8845 6.8845 6.8902 6.8902 7.6242 7.6242 10.2748 10.2767 k = 0.0000 0.0000 0.0230 ( 2719 PWs) bands (ev): -7.5073 -7.5073 -6.0025 -6.0025 0.8201 0.8201 2.5688 2.5688 2.5835 2.5835 5.4317 5.4317 5.5418 5.5418 5.6045 5.6045 6.8842 6.8842 6.8898 6.8898 7.6336 7.6336 10.2789 10.2789 k = 0.0000 0.0000 0.0345 ( 2719 PWs) bands (ev): -7.5037 -7.5037 -6.0088 -6.0088 0.8338 0.8338 2.5695 2.5695 2.5842 2.5842 5.4244 5.4244 5.5389 5.5389 5.5740 5.5740 6.8837 6.8837 6.8892 6.8892 7.6484 7.6484 10.2859 10.2866 k = 0.0000 0.0000 0.0460 ( 2707 PWs) bands (ev): -7.4988 -7.4988 -6.0175 -6.0175 0.8528 0.8528 2.5705 2.5705 2.5852 2.5852 5.4113 5.4113 5.5350 5.5350 5.5358 5.5358 6.8830 6.8830 6.8883 6.8883 7.6680 7.6680 10.2951 10.2957 k = 0.0000 0.0000 0.0575 ( 2707 PWs) bands (ev): -7.4924 -7.4924 -6.0286 -6.0286 0.8771 0.8771 2.5717 2.5717 2.5864 2.5864 5.3863 5.3863 5.4971 5.4971 5.5300 5.5300 6.8821 6.8821 6.8872 6.8872 7.6913 7.6913 10.3069 10.3075 k = 0.0000 0.0000 0.0689 ( 2707 PWs) bands (ev): -7.4848 -7.4848 -6.0419 -6.0419 0.9065 0.9065 2.5732 2.5732 2.5879 2.5879 5.3415 5.3415 5.4675 5.4675 5.5241 5.5241 6.8810 6.8810 6.8859 6.8859 7.7173 7.7173 10.3212 10.3213 k = 0.0000 0.0000 0.0804 ( 2719 PWs) bands (ev): -7.4758 -7.4758 -6.0573 -6.0573 0.9408 0.9408 2.5749 2.5749 2.5896 2.5896 5.2769 5.2769 5.4482 5.4482 5.5173 5.5173 6.8797 6.8797 6.8843 6.8843 7.7448 7.7448 10.3376 10.3382 k = 0.0000 0.0000 0.0919 ( 2719 PWs) bands (ev): -7.4656 -7.4656 -6.0747 -6.0747 0.9800 0.9800 2.5768 2.5768 2.5914 2.5914 5.1988 5.1988 5.4344 5.4344 5.5097 5.5097 6.8781 6.8781 6.8826 6.8826 7.7732 7.7732 10.3560 10.3563 k = 0.0000 0.0000 0.1034 ( 2707 PWs) bands (ev): -7.4541 -7.4541 -6.0939 -6.0939 1.0237 1.0237 2.5789 2.5789 2.5935 2.5935 5.1119 5.1119 5.4227 5.4227 5.5015 5.5015 6.8765 6.8765 6.8808 6.8808 7.8014 7.8014 10.3763 10.3768 k = 0.0000 0.0000 0.1149 ( 2713 PWs) bands (ev): -7.4416 -7.4416 -6.1148 -6.1148 1.0717 1.0717 2.5812 2.5812 2.5957 2.5957 5.0187 5.0187 5.4120 5.4120 5.4927 5.4927 6.8747 6.8747 6.8787 6.8787 7.8291 7.8291 10.3980 10.3981 k = 0.0000 0.0000 0.1264 ( 2713 PWs) bands (ev): -7.4281 -7.4281 -6.1370 -6.1370 1.1237 1.1237 2.5836 2.5836 2.5981 2.5981 4.9209 4.9209 5.4015 5.4015 5.4836 5.4836 6.8727 6.8727 6.8766 6.8766 7.8556 7.8556 10.4211 10.4211 k = 0.0000 0.0000 0.1379 ( 2713 PWs) bands (ev): -7.4136 -7.4136 -6.1604 -6.1604 1.1794 1.1794 2.5860 2.5860 2.6005 2.6005 4.8197 4.8197 5.3913 5.3913 5.4741 5.4741 6.8707 6.8707 6.8744 6.8744 7.8807 7.8807 10.4451 10.4451 k = 0.0000 0.0000 0.1494 ( 2713 PWs) bands (ev): -7.3982 -7.3982 -6.1848 -6.1848 1.2385 1.2385 2.5886 2.5886 2.6030 2.6030 4.7163 4.7163 5.3811 5.3811 5.4645 5.4645 6.8686 6.8686 6.8722 6.8722 7.9041 7.9041 10.4698 10.4699 k = 0.0000 0.0000 0.1609 ( 2707 PWs) bands (ev): -7.3822 -7.3822 -6.2098 -6.2098 1.3005 1.3005 2.5911 2.5911 2.6055 2.6055 4.6116 4.6116 5.3711 5.3711 5.4549 5.4549 6.8665 6.8665 6.8699 6.8699 7.9257 7.9257 10.4950 10.4950 k = 0.0000 0.0000 0.1724 ( 2707 PWs) bands (ev): -7.3657 -7.3657 -6.2352 -6.2352 1.3650 1.3650 2.5937 2.5937 2.6080 2.6080 4.5065 4.5065 5.3614 5.3614 5.4454 5.4454 6.8643 6.8643 6.8676 6.8676 7.9453 7.9453 10.5201 10.5201 k = 0.0000 0.0000 0.1839 ( 2707 PWs) bands (ev): -7.3488 -7.3488 -6.2608 -6.2608 1.4314 1.4314 2.5962 2.5962 2.6105 2.6105 4.4018 4.4018 5.3519 5.3519 5.4361 5.4361 6.8622 6.8622 6.8654 6.8654 7.9631 7.9631 10.5450 10.5513 k = 0.0000 0.0000 0.1953 ( 2701 PWs) bands (ev): -7.3318 -7.3318 -6.2862 -6.2862 1.4991 1.4991 2.5986 2.5986 2.6129 2.6129 4.2986 4.2986 5.3429 5.3429 5.4271 5.4271 6.8602 6.8602 6.8632 6.8632 7.9790 7.9790 10.5692 10.5692 k = 0.0000 0.0000 0.2068 ( 2701 PWs) bands (ev): -7.3149 -7.3149 -6.3110 -6.3110 1.5673 1.5673 2.6009 2.6009 2.6151 2.6151 4.1977 4.1977 5.3344 5.3344 5.4186 5.4186 6.8582 6.8582 6.8611 6.8611 7.9930 7.9930 10.5924 10.5924 k = 0.0000 0.0000 0.2183 ( 2701 PWs) bands (ev): -7.2983 -7.2983 -6.3349 -6.3349 1.6351 1.6351 2.6031 2.6031 2.6173 2.6173 4.1002 4.1002 5.3265 5.3265 5.4107 5.4107 6.8564 6.8564 6.8592 6.8592 8.0053 8.0053 10.6143 10.6143 k = 0.0000 0.0000 0.2298 ( 2707 PWs) bands (ev): -7.2824 -7.2824 -6.3575 -6.3575 1.7014 1.7014 2.6051 2.6051 2.6192 2.6192 4.0075 4.0075 5.3192 5.3192 5.4035 5.4035 6.8547 6.8547 6.8574 6.8574 8.0159 8.0159 10.6346 10.6346 k = 0.0000 0.0000 0.2413 ( 2707 PWs) bands (ev): -7.2675 -7.2675 -6.3783 -6.3783 1.7649 1.7649 2.6069 2.6069 2.6210 2.6210 3.9209 3.9209 5.3128 5.3128 5.3971 5.3971 6.8532 6.8532 6.8558 6.8558 8.0249 8.0249 10.6528 10.6529 k = 0.0000 0.0000 0.2528 ( 2719 PWs) bands (ev): -7.2540 -7.2540 -6.3970 -6.3970 1.8240 1.8240 2.6085 2.6085 2.6225 2.6225 3.8422 3.8422 5.3072 5.3072 5.3914 5.3914 6.8519 6.8519 6.8544 6.8544 8.0324 8.0324 10.6688 10.6688 k = 0.0000 0.0000 0.2643 ( 2695 PWs) bands (ev): -7.2423 -7.2423 -6.4130 -6.4130 1.8767 1.8767 2.6099 2.6099 2.6238 2.6238 3.7733 3.7733 5.3026 5.3026 5.3868 5.3868 6.8507 6.8507 6.8533 6.8533 8.0384 8.0384 10.6823 10.6823 k = 0.0000 0.0000 0.2758 ( 2670 PWs) bands (ev): -7.2327 -7.2327 -6.4261 -6.4261 1.9211 1.9211 2.6109 2.6109 2.6249 2.6249 3.7163 3.7163 5.2989 5.2989 5.3831 5.3831 6.8499 6.8499 6.8524 6.8524 8.0431 8.0431 10.6930 10.6931 k = 0.0000 0.0000 0.2873 ( 2670 PWs) bands (ev): -7.2255 -7.2255 -6.4357 -6.4357 1.9548 1.9548 2.6117 2.6117 2.6256 2.6256 3.6735 3.6735 5.2962 5.2962 5.3804 5.3804 6.8492 6.8492 6.8517 6.8517 8.0463 8.0463 10.7008 10.7008 k = 0.0000 0.0000 0.2988 ( 2658 PWs) bands (ev): -7.2211 -7.2211 -6.4416 -6.4416 1.9760 1.9760 2.6122 2.6122 2.6261 2.6261 3.6468 3.6468 5.2946 5.2946 5.3788 5.3788 6.8488 6.8488 6.8513 6.8513 8.0483 8.0483 10.7055 10.7055 k = 0.0000 0.0000 0.3103 ( 2652 PWs) bands (ev): -7.2196 -7.2196 -6.4436 -6.4436 1.9833 1.9833 2.6123 2.6123 2.6262 2.6262 3.6378 3.6378 5.2941 5.2941 5.3782 5.3782 6.8487 6.8487 6.8511 6.8511 8.0489 8.0489 10.7071 10.7071 k = 0.0000 0.0000 0.3103 ( 2652 PWs) bands (ev): -7.2196 -7.2196 -6.4436 -6.4436 1.9833 1.9833 2.6123 2.6123 2.6262 2.6262 3.6378 3.6378 5.2941 5.2941 5.3782 5.3782 6.8487 6.8487 6.8511 6.8511 8.0489 8.0489 10.7071 10.7071 k = 0.0100 0.0058 0.3103 ( 2662 PWs) bands (ev): -7.2186 -7.2186 -6.4435 -6.4435 1.9844 1.9844 2.6088 2.6088 2.6242 2.6242 3.6445 3.6445 5.2875 5.2875 5.3715 5.3715 6.8523 6.8523 6.8554 6.8554 8.0517 8.0517 10.7016 10.7016 k = 0.0200 0.0115 0.3103 ( 2674 PWs) bands (ev): -7.2156 -7.2156 -6.4432 -6.4432 1.9877 1.9877 2.5934 2.5934 2.6235 2.6235 3.6642 3.6642 5.2673 5.2673 5.3524 5.3524 6.8609 6.8609 6.8700 6.8700 8.0602 8.0602 10.6804 10.6804 k = 0.0300 0.0173 0.3103 ( 2686 PWs) bands (ev): -7.2107 -7.2107 -6.4427 -6.4427 1.9933 1.9933 2.5658 2.5658 2.6258 2.6258 3.6953 3.6953 5.2322 5.2322 5.3240 5.3240 6.8732 6.8732 6.8942 6.8942 8.0742 8.0742 10.6448 10.6448 k = 0.0400 0.0231 0.3103 ( 2686 PWs) bands (ev): -7.2038 -7.2038 -6.4420 -6.4420 2.0010 2.0010 2.5292 2.5292 2.6299 2.6299 3.7359 3.7359 5.1814 5.1814 5.2897 5.2897 6.8880 6.8880 6.9270 6.9270 8.0936 8.0936 10.5981 10.5981 k = 0.0500 0.0289 0.3103 ( 2686 PWs) bands (ev): -7.1950 -7.1950 -6.4412 -6.4412 2.0108 2.0108 2.4858 2.4858 2.6353 2.6353 3.7839 3.7839 5.1160 5.1160 5.2515 5.2515 6.9036 6.9036 6.9673 6.9673 8.1183 8.1183 10.5429 10.5429 k = 0.0600 0.0346 0.3103 ( 2690 PWs) bands (ev): -7.1842 -7.1842 -6.4401 -6.4401 2.0227 2.0227 2.4377 2.4377 2.6420 2.6420 3.8372 3.8372 5.0384 5.0384 5.2103 5.2103 6.9185 6.9185 7.0140 7.0140 8.1479 8.1479 10.4814 10.4814 k = 0.0700 0.0404 0.3103 ( 2690 PWs) bands (ev): -7.1716 -7.1716 -6.4389 -6.4389 2.0365 2.0365 2.3863 2.3863 2.6498 2.6498 3.8943 3.8943 4.9510 4.9510 5.1665 5.1665 6.9315 6.9315 7.0661 7.0661 8.1820 8.1820 10.4156 10.4156 k = 0.0800 0.0462 0.3103 ( 2694 PWs) bands (ev): -7.1571 -7.1571 -6.4375 -6.4375 2.0522 2.0522 2.3328 2.3328 2.6586 2.6586 3.9536 3.9536 4.8561 4.8561 5.1206 5.1206 6.9417 6.9417 7.1225 7.1225 8.2198 8.2198 10.3472 10.3472 k = 0.0900 0.0520 0.3103 ( 2690 PWs) bands (ev): -7.1408 -7.1408 -6.4359 -6.4359 2.0695 2.0695 2.2785 2.2785 2.6683 2.6683 4.0137 4.0137 4.7556 4.7556 5.0732 5.0732 6.9485 6.9485 7.1824 7.1824 8.2607 8.2607 10.2779 10.2779 k = 0.1000 0.0577 0.3103 ( 2694 PWs) bands (ev): -7.1228 -7.1228 -6.4341 -6.4341 2.0881 2.0881 2.2241 2.2241 2.6788 2.6788 4.0733 4.0733 4.6515 4.6515 5.0248 5.0248 6.9517 6.9517 7.2450 7.2450 8.3039 8.3039 10.2090 10.2090 k = 0.1100 0.0635 0.3103 ( 2702 PWs) bands (ev): -7.1031 -7.1031 -6.4321 -6.4321 2.1068 2.1068 2.1714 2.1714 2.6900 2.6900 4.1306 4.1306 4.5458 4.5458 4.9760 4.9760 6.9513 6.9513 7.3096 7.3096 8.3484 8.3484 10.1416 10.1416 k = 0.1200 0.0693 0.3103 ( 2704 PWs) bands (ev): -7.0817 -7.0817 -6.4300 -6.4300 2.1057 2.1057 2.1404 2.1404 2.7017 2.7017 4.1815 4.1815 4.4430 4.4430 4.9274 4.9274 6.9473 6.9473 7.3755 7.3755 8.3934 8.3934 10.0772 10.0772 k = 0.1300 0.0751 0.3103 ( 2700 PWs) bands (ev): -7.0588 -7.0588 -6.4276 -6.4276 2.0589 2.0589 2.1572 2.1572 2.7139 2.7139 4.2087 4.2087 4.3608 4.3608 4.8794 4.8794 6.9400 6.9400 7.4423 7.4423 8.4381 8.4381 10.0169 10.0169 k = 0.1400 0.0808 0.3103 ( 2696 PWs) bands (ev): -7.0344 -7.0344 -6.4251 -6.4251 2.0086 2.0086 2.1795 2.1795 2.7263 2.7263 4.1619 4.1619 4.3497 4.3497 4.8326 4.8326 6.9296 6.9296 7.5095 7.5095 8.4815 8.4815 9.9619 9.9619 k = 0.1500 0.0866 0.3103 ( 2696 PWs) bands (ev): -7.0086 -7.0086 -6.4223 -6.4223 1.9594 1.9594 2.2026 2.2026 2.7388 2.7388 4.0664 4.0664 4.3847 4.3847 4.7872 4.7872 6.9163 6.9163 7.5765 7.5765 8.5228 8.5228 9.9134 9.9134 k = 0.1600 0.0924 0.3103 ( 2692 PWs) bands (ev): -6.9816 -6.9816 -6.4193 -6.4193 1.9119 1.9119 2.2254 2.2254 2.7512 2.7512 3.9619 3.9619 4.4265 4.4265 4.7438 4.7438 6.9003 6.9003 7.6430 7.6430 8.5613 8.5613 9.8726 9.8726 k = 0.1700 0.0981 0.3103 ( 2688 PWs) bands (ev): -6.9533 -6.9533 -6.4160 -6.4160 1.8664 1.8664 2.2473 2.2473 2.7633 2.7633 3.8571 3.8571 4.4667 4.4667 4.7030 4.7030 6.8819 6.8819 7.7086 7.7086 8.5964 8.5964 9.8408 9.8408 k = 0.1800 0.1039 0.3103 ( 2684 PWs) bands (ev): -6.9240 -6.9240 -6.4125 -6.4125 1.8230 1.8230 2.2673 2.2673 2.7750 2.7750 3.7551 3.7551 4.5024 4.5024 4.6655 4.6655 6.8613 6.8613 7.7731 7.7731 8.6273 8.6273 9.8188 9.8188 k = 0.1900 0.1097 0.3103 ( 2680 PWs) bands (ev): -6.8939 -6.8939 -6.4086 -6.4086 1.7818 1.7818 2.2844 2.2844 2.7860 2.7860 3.6576 3.6576 4.5307 4.5307 4.6338 4.6338 6.8387 6.8387 7.8360 7.8360 8.6539 8.6539 9.8075 9.8075 k = 0.2000 0.1155 0.3103 ( 2676 PWs) bands (ev): -6.8629 -6.8629 -6.4043 -6.4043 1.7429 1.7429 2.2973 2.2973 2.7962 2.7962 3.5665 3.5665 4.5443 4.5443 4.6147 4.6147 6.8143 6.8143 7.8972 7.8972 8.6760 8.6760 9.8073 9.8073 k = 0.2100 0.1212 0.3103 ( 2664 PWs) bands (ev): -6.8315 -6.8315 -6.3996 -6.3996 1.7063 1.7063 2.3046 2.3046 2.8055 2.8055 3.4835 3.4835 4.5348 4.5348 4.6166 4.6166 6.7884 6.7884 7.9564 7.9564 8.6938 8.6938 9.8185 9.8185 k = 0.2200 0.1270 0.3103 ( 2664 PWs) bands (ev): -6.7996 -6.7996 -6.3943 -6.3943 1.6718 1.6718 2.3046 2.3046 2.8135 2.8135 3.4104 3.4104 4.5135 4.5135 4.6280 4.6280 6.7612 6.7612 8.0133 8.0133 8.7078 8.7078 9.8407 9.8407 k = 0.2300 0.1328 0.3103 ( 2664 PWs) bands (ev): -6.7678 -6.7678 -6.3882 -6.3882 1.6395 1.6395 2.2959 2.2959 2.8203 2.8203 3.3489 3.3489 4.4911 4.4911 4.6386 4.6386 6.7330 6.7330 8.0679 8.0679 8.7188 8.7188 9.8734 9.8734 k = 0.2400 0.1386 0.3103 ( 2666 PWs) bands (ev): -6.7361 -6.7361 -6.3814 -6.3814 1.6090 1.6090 2.2775 2.2775 2.8256 2.8256 3.3003 3.3003 4.4703 4.4703 4.6457 4.6457 6.7040 6.7040 8.1199 8.1199 8.7275 8.7275 9.9160 9.9160 k = 0.2500 0.1443 0.3103 ( 2670 PWs) bands (ev): -6.7050 -6.7050 -6.3734 -6.3734 1.5803 1.5803 2.2492 2.2492 2.8295 2.8295 3.2648 3.2648 4.4521 4.4521 4.6484 4.6484 6.6745 6.6745 8.1693 8.1693 8.7348 8.7348 9.9675 9.9675 k = 0.2600 0.1501 0.3103 ( 2674 PWs) bands (ev): -6.6748 -6.6748 -6.3640 -6.3640 1.5528 1.5528 2.2118 2.2118 2.8318 2.8318 3.2418 3.2418 4.4367 4.4367 4.6470 4.6470 6.6447 6.6447 8.2159 8.2159 8.7414 8.7414 10.0271 10.0271 k = 0.2700 0.1559 0.3103 ( 2674 PWs) bands (ev): -6.6461 -6.6461 -6.3531 -6.3531 1.5262 1.5262 2.1673 2.1673 2.8326 2.8326 3.2298 3.2298 4.4243 4.4243 4.6418 4.6418 6.6149 6.6149 8.2598 8.2598 8.7479 8.7479 10.0939 10.0939 k = 0.2800 0.1617 0.3103 ( 2678 PWs) bands (ev): -6.6192 -6.6192 -6.3401 -6.3401 1.4998 1.4998 2.1181 2.1181 2.8318 2.8318 3.2265 3.2265 4.4147 4.4147 4.6333 4.6333 6.5853 6.5853 8.3009 8.3009 8.7548 8.7548 10.1673 10.1673 k = 0.2900 0.1674 0.3103 ( 2682 PWs) bands (ev): -6.5946 -6.5946 -6.3250 -6.3250 1.4729 1.4729 2.0669 2.0669 2.8297 2.8297 3.2296 3.2296 4.4079 4.4079 4.6222 4.6222 6.5561 6.5561 8.3393 8.3393 8.7626 8.7626 10.2464 10.2464 k = 0.3000 0.1732 0.3103 ( 2684 PWs) bands (ev): -6.5727 -6.5727 -6.3074 -6.3074 1.4444 1.4444 2.0166 2.0166 2.8261 2.8261 3.2368 3.2368 4.4035 4.4035 4.6095 4.6095 6.5274 6.5274 8.3749 8.3749 8.7713 8.7713 10.3305 10.3305 k = 0.3100 0.1790 0.3103 ( 2676 PWs) bands (ev): -6.5536 -6.5536 -6.2873 -6.2873 1.4134 1.4134 1.9698 1.9698 2.8213 2.8213 3.2460 3.2460 4.4014 4.4014 4.5961 4.5961 6.4993 6.4993 8.4080 8.4080 8.7812 8.7812 10.4174 10.4174 k = 0.3200 0.1848 0.3103 ( 2672 PWs) bands (ev): -6.5373 -6.5373 -6.2650 -6.2650 1.3790 1.3790 1.9285 1.9285 2.8154 2.8154 3.2553 3.2553 4.4013 4.4013 4.5830 4.5830 6.4720 6.4720 8.4385 8.4385 8.7924 8.7924 10.4537 10.4537 k = 0.3300 0.1905 0.3103 ( 2676 PWs) bands (ev): -6.5236 -6.5236 -6.2407 -6.2407 1.3408 1.3408 1.8944 1.8944 2.8086 2.8086 3.2630 3.2630 4.4028 4.4028 4.5713 4.5713 6.4453 6.4453 8.4666 8.4666 8.8049 8.8049 10.4660 10.4660 k = 0.3400 0.1963 0.3103 ( 2678 PWs) bands (ev): -6.5123 -6.5123 -6.2151 -6.2151 1.2986 1.2986 1.8682 1.8682 2.8011 2.8011 3.2680 3.2680 4.4056 4.4056 4.5619 4.5619 6.4195 6.4195 8.4925 8.4925 8.8185 8.8185 10.4787 10.4787 k = 0.3500 0.2021 0.3103 ( 2678 PWs) bands (ev): -6.5029 -6.5029 -6.1884 -6.1884 1.2531 1.2531 1.8499 1.8499 2.7930 2.7930 3.2691 3.2691 4.4097 4.4097 4.5556 4.5556 6.3944 6.3944 8.5162 8.5162 8.8334 8.8334 10.4919 10.4919 k = 0.3600 0.2078 0.3103 ( 2682 PWs) bands (ev): -6.4952 -6.4952 -6.1614 -6.1614 1.2051 1.2051 1.8392 1.8392 2.7844 2.7844 3.2656 3.2656 4.4147 4.4147 4.5528 4.5528 6.3702 6.3702 8.5379 8.5379 8.8494 8.8494 10.5055 10.5055 k = 0.3700 0.2136 0.3103 ( 2684 PWs) bands (ev): -6.4889 -6.4889 -6.1344 -6.1344 1.1559 1.1559 1.8351 1.8351 2.7757 2.7757 3.2572 3.2572 4.4207 4.4207 4.5538 4.5538 6.3467 6.3467 8.5576 8.5576 8.8663 8.8663 10.5193 10.5193 k = 0.3800 0.2194 0.3103 ( 2684 PWs) bands (ev): -6.4836 -6.4836 -6.1079 -6.1079 1.1066 1.1066 1.8366 1.8366 2.7670 2.7670 3.2438 3.2438 4.4276 4.4276 4.5583 4.5583 6.3241 6.3241 8.5756 8.5756 8.8839 8.8839 10.5330 10.5330 k = 0.3900 0.2252 0.3103 ( 2688 PWs) bands (ev): -6.4793 -6.4793 -6.0823 -6.0823 1.0582 1.0582 1.8429 1.8429 2.7583 2.7583 3.2258 3.2258 4.4353 4.4353 4.5659 4.5659 6.3024 6.3024 8.5919 8.5919 8.9022 8.9022 10.5465 10.5465 k = 0.4000 0.2309 0.3103 ( 2688 PWs) bands (ev): -6.4757 -6.4757 -6.0578 -6.0578 1.0117 1.0117 1.8529 1.8529 2.7499 2.7499 3.2038 3.2038 4.4437 4.4437 4.5762 4.5762 6.2817 6.2817 8.6065 8.6065 8.9207 8.9207 10.5596 10.5596 k = 0.4100 0.2367 0.3103 ( 2688 PWs) bands (ev): -6.4727 -6.4727 -6.0348 -6.0348 0.9678 0.9678 1.8659 1.8659 2.7419 2.7419 3.1786 3.1786 4.4525 4.4525 4.5885 4.5885 6.2621 6.2621 8.6196 8.6196 8.9393 8.9393 10.5720 10.5720 k = 0.4200 0.2425 0.3103 ( 2688 PWs) bands (ev): -6.4702 -6.4702 -6.0136 -6.0136 0.9271 0.9271 1.8810 1.8810 2.7345 2.7345 3.1513 3.1513 4.4613 4.4613 4.6022 4.6022 6.2438 6.2438 8.6312 8.6312 8.9575 8.9575 10.5835 10.5835 k = 0.4300 0.2483 0.3103 ( 2696 PWs) bands (ev): -6.4682 -6.4682 -5.9943 -5.9943 0.8902 0.8902 1.8973 1.8973 2.7276 2.7276 3.1230 3.1230 4.4698 4.4698 4.6166 4.6166 6.2269 6.2269 8.6414 8.6414 8.9751 8.9751 10.5942 10.5942 k = 0.4400 0.2540 0.3103 ( 2688 PWs) bands (ev): -6.4665 -6.4665 -5.9772 -5.9772 0.8574 0.8574 1.9140 1.9140 2.7215 2.7215 3.0950 3.0950 4.4777 4.4777 4.6309 4.6309 6.2116 6.2116 8.6502 8.6502 8.9915 8.9915 10.6037 10.6037 k = 0.4500 0.2598 0.3103 ( 2690 PWs) bands (ev): -6.4652 -6.4652 -5.9625 -5.9625 0.8292 0.8292 1.9303 1.9303 2.7162 2.7162 3.0684 3.0684 4.4848 4.4848 4.6445 4.6445 6.1981 6.1981 8.6575 8.6575 9.0064 9.0064 10.6119 10.6119 k = 0.4600 0.2656 0.3103 ( 2688 PWs) bands (ev): -6.4641 -6.4641 -5.9502 -5.9502 0.8057 0.8057 1.9453 1.9453 2.7117 2.7117 3.0445 3.0445 4.4907 4.4907 4.6566 4.6566 6.1867 6.1867 8.6636 8.6636 9.0193 9.0193 10.6188 10.6188 k = 0.4700 0.2714 0.3103 ( 2688 PWs) bands (ev): -6.4634 -6.4634 -5.9405 -5.9405 0.7873 0.7873 1.9581 1.9581 2.7082 2.7082 3.0245 3.0245 4.4955 4.4955 4.6668 4.6668 6.1776 6.1776 8.6682 8.6682 9.0299 9.0299 10.6243 10.6243 k = 0.4800 0.2771 0.3103 ( 2696 PWs) bands (ev): -6.4628 -6.4628 -5.9335 -5.9335 0.7740 0.7740 1.9679 1.9679 2.7057 2.7057 3.0093 3.0093 4.4990 4.4990 4.6744 4.6744 6.1709 6.1709 8.6716 8.6716 9.0377 9.0377 10.6282 10.6282 k = 0.4900 0.2829 0.3103 ( 2700 PWs) bands (ev): -6.4625 -6.4625 -5.9293 -5.9293 0.7660 0.7660 1.9741 1.9741 2.7041 2.7041 2.9999 2.9999 4.5011 4.5011 4.6791 4.6791 6.1668 6.1668 8.6736 8.6736 9.0425 9.0425 10.6306 10.6306 k = 0.5000 0.2887 0.3103 ( 2700 PWs) bands (ev): -6.4624 -6.4624 -5.9279 -5.9279 0.7633 0.7633 1.9762 1.9762 2.7036 2.7036 2.9967 2.9967 4.5018 4.5018 4.6807 4.6807 6.1655 6.1655 8.6742 8.6742 9.0441 9.0441 10.6314 10.6314 k = 0.5000 0.2887 0.3103 ( 2700 PWs) bands (ev): -6.4624 -6.4624 -5.9279 -5.9279 0.7633 0.7633 1.9762 1.9762 2.7036 2.7036 2.9967 2.9967 4.5018 4.5018 4.6807 4.6807 6.1655 6.1655 8.6742 8.6742 9.0441 9.0441 10.6314 10.6314 k = 0.4943 0.2986 0.3103 ( 2700 PWs) bands (ev): -6.4618 -6.4618 -5.9282 -5.9282 0.7649 0.7649 1.9754 1.9754 2.7046 2.7046 2.9971 2.9971 4.4952 4.4952 4.6781 4.6781 6.1713 6.1713 8.6738 8.6738 9.0424 9.0424 10.6279 10.6279 k = 0.4885 0.3086 0.3103 ( 2702 PWs) bands (ev): -6.4599 -6.4599 -5.9291 -5.9291 0.7698 0.7698 1.9728 1.9728 2.7075 2.7075 2.9983 2.9983 4.4752 4.4752 4.6706 4.6706 6.1886 6.1886 8.6726 8.6726 9.0373 9.0373 10.6177 10.6177 k = 0.4828 0.3185 0.3103 ( 2698 PWs) bands (ev): -6.4568 -6.4568 -5.9305 -5.9305 0.7780 0.7780 1.9686 1.9686 2.7123 2.7123 3.0003 3.0003 4.4425 4.4425 4.6587 4.6587 6.2163 6.2163 8.6706 8.6706 9.0288 9.0288 10.6018 10.6018 k = 0.4770 0.3285 0.3103 ( 2690 PWs) bands (ev): -6.4525 -6.4525 -5.9326 -5.9326 0.7895 0.7895 1.9628 1.9628 2.7190 2.7190 3.0030 3.0030 4.3980 4.3980 4.6428 4.6428 6.2533 6.2533 8.6680 8.6680 9.0169 9.0169 10.5815 10.5815 k = 0.4713 0.3384 0.3103 ( 2692 PWs) bands (ev): -6.4470 -6.4470 -5.9352 -5.9352 0.8041 0.8041 1.9556 1.9556 2.7275 2.7275 3.0063 3.0063 4.3431 4.3431 4.6234 4.6234 6.2981 6.2981 8.6648 8.6648 9.0017 9.0017 10.5582 10.5582 k = 0.4655 0.3484 0.3103 ( 2688 PWs) bands (ev): -6.4404 -6.4404 -5.9384 -5.9384 0.8220 0.8220 1.9471 1.9471 2.7378 2.7378 3.0100 3.0100 4.2795 4.2795 4.6005 4.6005 6.3492 6.3492 8.6610 8.6610 8.9832 8.9832 10.5333 10.5333 k = 0.4598 0.3584 0.3103 ( 2694 PWs) bands (ev): -6.4326 -6.4326 -5.9421 -5.9421 0.8430 0.8430 1.9374 1.9374 2.7497 2.7497 3.0140 3.0140 4.2091 4.2091 4.5741 4.5741 6.4054 6.4054 8.6569 8.6569 8.9615 8.9615 10.5082 10.5082 k = 0.4540 0.3683 0.3103 ( 2702 PWs) bands (ev): -6.4238 -6.4238 -5.9464 -5.9464 0.8670 0.8670 1.9269 1.9269 2.7632 2.7632 3.0179 3.0179 4.1333 4.1333 4.5443 4.5443 6.4655 6.4655 8.6522 8.6522 8.9367 8.9367 10.4841 10.4841 k = 0.4483 0.3783 0.3103 ( 2694 PWs) bands (ev): -6.4139 -6.4139 -5.9512 -5.9512 0.8941 0.8941 1.9155 1.9155 2.7782 2.7782 3.0213 3.0213 4.0541 4.0541 4.5110 4.5110 6.5288 6.5288 8.6470 8.6470 8.9089 8.9089 10.4621 10.4621 k = 0.4425 0.3882 0.3103 ( 2690 PWs) bands (ev): -6.4030 -6.4030 -5.9566 -5.9566 0.9241 0.9241 1.9036 1.9036 2.7948 2.7948 3.0238 3.0238 3.9728 3.9728 4.4744 4.4744 6.5945 6.5945 8.6411 8.6411 8.8782 8.8782 10.4433 10.4433 k = 0.4368 0.3982 0.3103 ( 2690 PWs) bands (ev): -6.3913 -6.3913 -5.9624 -5.9624 0.9570 0.9570 1.8913 1.8913 2.8127 2.8127 3.0245 3.0245 3.8913 3.8913 4.4346 4.4346 6.6621 6.6621 8.6341 8.6341 8.8450 8.8450 10.4286 10.4286 k = 0.4310 0.4081 0.3103 ( 2686 PWs) bands (ev): -6.3786 -6.3786 -5.9687 -5.9687 0.9927 0.9927 1.8787 1.8787 2.8320 2.8320 3.0225 3.0225 3.8113 3.8113 4.3916 4.3916 6.7312 6.7312 8.6259 8.6259 8.8094 8.8094 10.4189 10.4189 k = 0.4253 0.4181 0.3103 ( 2682 PWs) bands (ev): -6.3652 -6.3652 -5.9755 -5.9755 1.0310 1.0310 1.8661 1.8661 2.8525 2.8525 3.0164 3.0164 3.7348 3.7348 4.3456 4.3456 6.8013 6.8013 8.6159 8.6159 8.7719 8.7719 10.4149 10.4149 k = 0.4195 0.4280 0.3103 ( 2682 PWs) bands (ev): -6.3511 -6.3511 -5.9827 -5.9827 1.0718 1.0718 1.8536 1.8536 2.8742 2.8742 3.0045 3.0045 3.6642 3.6642 4.2969 4.2969 6.8724 6.8724 8.6037 8.6037 8.7328 8.7328 10.4172 10.4172 k = 0.4138 0.4380 0.3103 ( 2682 PWs) bands (ev): -6.3364 -6.3364 -5.9904 -5.9904 1.1150 1.1150 1.8413 1.8413 2.8969 2.8969 2.9850 2.9850 3.6021 3.6021 4.2458 4.2458 6.9442 6.9442 8.5885 8.5885 8.6930 8.6930 10.4264 10.4264 k = 0.4080 0.4479 0.3103 ( 2690 PWs) bands (ev): -6.3212 -6.3212 -5.9984 -5.9984 1.1604 1.1604 1.8294 1.8294 2.9192 2.9192 2.9573 2.9573 3.5506 3.5506 4.1925 4.1925 7.0165 7.0165 8.5693 8.5693 8.6535 8.6535 10.4427 10.4427 k = 0.4023 0.4579 0.3103 ( 2690 PWs) bands (ev): -6.3056 -6.3056 -6.0068 -6.0068 1.2079 1.2079 1.8179 1.8179 2.9103 2.9103 2.9513 2.9513 3.5113 3.5113 4.1374 4.1374 7.0892 7.0892 8.5446 8.5446 8.6163 8.6163 10.4663 10.4663 k = 0.3966 0.4679 0.3103 ( 2684 PWs) bands (ev): -6.2897 -6.2897 -6.0156 -6.0156 1.2571 1.2571 1.8070 1.8070 2.8618 2.8618 2.9757 2.9757 3.4841 3.4841 4.0807 4.0807 7.1620 7.1620 8.5129 8.5129 8.5829 8.5829 10.4971 10.4971 k = 0.3908 0.4778 0.3103 ( 2680 PWs) bands (ev): -6.2735 -6.2735 -6.0246 -6.0246 1.3079 1.3079 1.7967 1.7967 2.8031 2.8031 3.0029 3.0029 3.4676 3.4676 4.0229 4.0229 7.2348 7.2348 8.4751 8.4751 8.5532 8.5532 10.5350 10.5350 k = 0.3851 0.4878 0.3103 ( 2684 PWs) bands (ev): -6.2573 -6.2573 -6.0340 -6.0340 1.3598 1.3598 1.7871 1.7871 2.7382 2.7382 3.0313 3.0313 3.4598 3.4598 3.9644 3.9644 7.3073 7.3073 8.4335 8.4335 8.5252 8.5252 10.5795 10.5795 k = 0.3793 0.4977 0.3103 ( 2684 PWs) bands (ev): -6.2411 -6.2411 -6.0436 -6.0436 1.4125 1.4125 1.7783 1.7783 2.6698 2.6698 3.0605 3.0605 3.4586 3.4586 3.9057 3.9057 7.3790 7.3790 8.3906 8.3906 8.4975 8.4975 10.6303 10.6303 k = 0.3736 0.5077 0.3103 ( 2684 PWs) bands (ev): -6.2251 -6.2251 -6.0534 -6.0534 1.4654 1.4654 1.7702 1.7702 2.6003 2.6003 3.0905 3.0905 3.4621 3.4621 3.8471 3.8471 7.4494 7.4494 8.3480 8.3480 8.4694 8.4694 10.6868 10.6868 k = 0.3678 0.5176 0.3103 ( 2684 PWs) bands (ev): -6.2094 -6.2094 -6.0634 -6.0634 1.5178 1.5178 1.7630 1.7630 2.5318 2.5318 3.1210 3.1210 3.4689 3.4689 3.7894 3.7894 7.5176 7.5176 8.3074 8.3074 8.4405 8.4405 10.7482 10.7482 k = 0.3621 0.5276 0.3103 ( 2684 PWs) bands (ev): -6.1941 -6.1941 -6.0735 -6.0735 1.5686 1.5686 1.7566 1.7566 2.4665 2.4665 3.1514 3.1514 3.4781 3.4781 3.7333 3.7333 7.5822 7.5822 8.2703 8.2703 8.4110 8.4110 10.8138 10.8138 k = 0.3563 0.5375 0.3103 ( 2688 PWs) bands (ev): -6.1795 -6.1795 -6.0837 -6.0837 1.6163 1.6163 1.7511 1.7511 2.4064 2.4064 3.1813 3.1813 3.4886 3.4886 3.6798 3.6798 7.6413 7.6413 8.2391 8.2391 8.3810 8.3810 10.8828 10.8828 k = 0.3506 0.5475 0.3103 ( 2684 PWs) bands (ev): -6.1657 -6.1657 -6.0939 -6.0939 1.6586 1.6586 1.7467 1.7467 2.3543 2.3543 3.2095 3.2095 3.5000 3.5000 3.6303 3.6303 7.6920 7.6920 8.2165 8.2165 8.3509 8.3509 10.9543 10.9543 k = 0.3448 0.5574 0.3103 ( 2692 PWs) bands (ev): -6.1530 -6.1530 -6.1039 -6.1039 1.6921 1.6921 1.7439 1.7439 2.3131 2.3131 3.2340 3.2340 3.5116 3.5116 3.5871 3.5871 7.7307 7.7307 8.2057 8.2057 8.3215 8.3215 11.0273 11.0273 k = 0.3391 0.5674 0.3103 ( 2688 PWs) bands (ev): -6.1423 -6.1423 -6.1129 -6.1129 1.7121 1.7121 1.7442 1.7442 2.2865 2.2865 3.2517 3.2517 3.5228 3.5228 3.5539 3.5539 7.7540 7.7540 8.2078 8.2078 8.2949 8.2949 11.1008 11.1008 k = 0.3333 0.5774 0.3103 ( 2688 PWs) bands (ev): -6.1370 -6.1370 -6.1176 -6.1176 1.7174 1.7174 1.7461 1.7461 2.2773 2.2773 3.2585 3.2585 3.5306 3.5306 3.5379 3.5379 7.7614 7.7614 8.2141 8.2141 8.2809 8.2809 11.1717 11.1719 k = 0.3333 0.5774 0.3103 ( 2688 PWs) bands (ev): -6.1370 -6.1370 -6.1176 -6.1176 1.7174 1.7174 1.7461 1.7461 2.2773 2.2773 3.2585 3.2585 3.5306 3.5306 3.5379 3.5379 7.7614 7.7614 8.2141 8.2141 8.2809 8.2809 11.1719 11.1748 k = 0.3276 0.5674 0.3103 ( 2688 PWs) bands (ev): -6.1418 -6.1418 -6.1134 -6.1134 1.7141 1.7141 1.7426 1.7426 2.2862 2.2862 3.2514 3.2514 3.5315 3.5315 3.5455 3.5455 7.7553 7.7553 8.2022 8.2022 8.2992 8.2992 11.1016 11.1016 k = 0.3218 0.5574 0.3103 ( 2684 PWs) bands (ev): -6.1509 -6.1509 -6.1063 -6.1063 1.7039 1.7039 1.7341 1.7341 2.3111 2.3111 3.2323 3.2323 3.5452 3.5452 3.5553 3.5553 7.7400 7.7400 8.1766 8.1766 8.3412 8.3412 11.0302 11.0302 k = 0.3161 0.5475 0.3103 ( 2692 PWs) bands (ev): -6.1609 -6.1609 -6.0996 -6.0996 1.6850 1.6850 1.7261 1.7261 2.3481 2.3481 3.2059 3.2059 3.5596 3.5596 3.5746 3.5746 7.7193 7.7193 8.1471 8.1471 8.3927 8.3927 10.9597 10.9597 k = 0.3103 0.5375 0.3103 ( 2696 PWs) bands (ev): -6.1711 -6.1711 -6.0943 -6.0943 1.6597 1.6597 1.7200 1.7200 2.3935 2.3935 3.1767 3.1767 3.5663 3.5663 3.6074 3.6074 7.6959 7.6959 8.1167 8.1167 8.4482 8.4482 10.8908 10.8908 k = 0.3046 0.5276 0.3103 ( 2692 PWs) bands (ev): -6.1814 -6.1814 -6.0905 -6.0905 1.6319 1.6319 1.7146 1.7146 2.4442 2.4442 3.1476 3.1476 3.5707 3.5707 3.6457 3.6457 7.6718 7.6718 8.0860 8.0860 8.5044 8.5044 10.8239 10.8239 k = 0.2989 0.5176 0.3103 ( 2688 PWs) bands (ev): -6.1916 -6.1916 -6.0885 -6.0885 1.6043 1.6043 1.7091 1.7091 2.4983 2.4983 3.1205 3.1205 3.5731 3.5731 3.6874 3.6874 7.6481 7.6481 8.0554 8.0554 8.5597 8.5597 10.7597 10.7597 k = 0.2931 0.5077 0.3103 ( 2686 PWs) bands (ev): -6.2017 -6.2017 -6.0882 -6.0882 1.5785 1.5785 1.7030 1.7030 2.5540 2.5540 3.0964 3.0964 3.5733 3.5733 3.7315 3.7315 7.6255 7.6255 8.0249 8.0249 8.6125 8.6125 10.6987 10.6987 k = 0.2874 0.4977 0.3103 ( 2688 PWs) bands (ev): -6.2117 -6.2117 -6.0900 -6.0900 1.5557 1.5557 1.6962 1.6962 2.6103 2.6103 3.0763 3.0763 3.5714 3.5714 3.7774 3.7774 7.6046 7.6046 7.9948 7.9948 8.6617 8.6617 10.6413 10.6413 k = 0.2816 0.4878 0.3103 ( 2688 PWs) bands (ev): -6.2215 -6.2215 -6.0937 -6.0937 1.5366 1.5366 1.6886 1.6886 2.6663 2.6663 3.0605 3.0605 3.5674 3.5674 3.8246 3.8246 7.5855 7.5855 7.9651 7.9651 8.7066 8.7066 10.5881 10.5881 k = 0.2759 0.4778 0.3103 ( 2684 PWs) bands (ev): -6.2311 -6.2311 -6.0994 -6.0994 1.5216 1.5216 1.6800 1.6800 2.7213 2.7213 3.0495 3.0495 3.5613 3.5613 3.8729 3.8729 7.5685 7.5685 7.9359 7.9359 8.7464 8.7464 10.5393 10.5393 k = 0.2701 0.4679 0.3103 ( 2696 PWs) bands (ev): -6.2406 -6.2406 -6.1073 -6.1073 1.5111 1.5111 1.6705 1.6705 2.7746 2.7746 3.0434 3.0434 3.5531 3.5531 3.9220 3.9220 7.5534 7.5534 7.9071 7.9071 8.7809 8.7809 10.4950 10.4950 k = 0.2644 0.4579 0.3103 ( 2696 PWs) bands (ev): -6.2498 -6.2498 -6.1172 -6.1172 1.5052 1.5052 1.6602 1.6602 2.8256 2.8256 3.0424 3.0424 3.5432 3.5432 3.9717 3.9717 7.5403 7.5403 7.8789 7.8789 8.8098 8.8098 10.4554 10.4554 k = 0.2586 0.4479 0.3103 ( 2696 PWs) bands (ev): -6.2588 -6.2588 -6.1293 -6.1293 1.5042 1.5042 1.6492 1.6492 2.8737 2.8737 3.0466 3.0466 3.5317 3.5317 4.0218 4.0218 7.5289 7.5289 7.8513 7.8513 8.8333 8.8333 10.4202 10.4202 k = 0.2529 0.4380 0.3103 ( 2700 PWs) bands (ev): -6.2676 -6.2676 -6.1434 -6.1434 1.5081 1.5081 1.6377 1.6377 2.9183 2.9183 3.0559 3.0559 3.5190 3.5190 4.0719 4.0719 7.5191 7.5191 7.8244 7.8244 8.8518 8.8518 10.3889 10.3889 k = 0.2471 0.4280 0.3103 ( 2704 PWs) bands (ev): -6.2762 -6.2762 -6.1596 -6.1596 1.5169 1.5169 1.6259 1.6259 2.9589 2.9589 3.0700 3.0700 3.5056 3.5056 4.1220 4.1220 7.5105 7.5105 7.7982 7.7982 8.8658 8.8658 10.3611 10.3611 k = 0.2414 0.4181 0.3103 ( 2700 PWs) bands (ev): -6.2846 -6.2846 -6.1777 -6.1777 1.5305 1.5305 1.6142 1.6142 2.9947 2.9947 3.0886 3.0886 3.4922 3.4922 4.1718 4.1718 7.5029 7.5029 7.7727 7.7727 8.8762 8.8762 10.3362 10.3362 k = 0.2356 0.4081 0.3103 ( 2696 PWs) bands (ev): -6.2927 -6.2927 -6.1978 -6.1978 1.5485 1.5485 1.6031 1.6031 3.0254 3.0254 3.1112 3.1112 3.4797 3.4797 4.2210 4.2210 7.4959 7.4959 7.7482 7.7482 8.8838 8.8838 10.3134 10.3134 k = 0.2299 0.3982 0.3103 ( 2700 PWs) bands (ev): -6.3006 -6.3006 -6.2197 -6.2197 1.5692 1.5692 1.5946 1.5946 3.0500 3.0500 3.1374 3.1374 3.4689 3.4689 4.2693 4.2693 7.4894 7.4894 7.7246 7.7246 8.8895 8.8895 10.2921 10.2921 k = 0.2241 0.3882 0.3103 ( 2700 PWs) bands (ev): -6.3084 -6.3084 -6.2433 -6.2433 1.5758 1.5758 1.6055 1.6055 3.0674 3.0674 3.1673 3.1673 3.4610 3.4610 4.3165 4.3165 7.4829 7.4829 7.7020 7.7020 8.8942 8.8942 10.2718 10.2718 k = 0.2184 0.3783 0.3103 ( 2702 PWs) bands (ev): -6.3161 -6.3161 -6.2683 -6.2683 1.5684 1.5684 1.6357 1.6357 3.0766 3.0766 3.2010 3.2010 3.4567 3.4567 4.3623 4.3623 7.4764 7.4764 7.6806 7.6806 8.8986 8.8986 10.2522 10.2522 k = 0.2126 0.3683 0.3103 ( 2698 PWs) bands (ev): -6.3244 -6.3244 -6.2941 -6.2941 1.5606 1.5606 1.6718 1.6718 3.0771 3.0771 3.2384 3.2384 3.4563 3.4563 4.4063 4.4063 7.4696 7.4696 7.6603 7.6603 8.9033 8.9033 10.2331 10.2331 k = 0.2069 0.3584 0.3103 ( 2686 PWs) bands (ev): -6.3359 -6.3359 -6.3179 -6.3179 1.5540 1.5540 1.7120 1.7120 3.0696 3.0696 3.2793 3.2793 3.4598 3.4598 4.4483 4.4483 7.4625 7.4625 7.6412 7.6412 8.9085 8.9085 10.2144 10.2144 k = 0.2011 0.3484 0.3103 ( 2678 PWs) bands (ev): -6.3586 -6.3586 -6.3315 -6.3315 1.5490 1.5490 1.7559 1.7559 3.0552 3.0552 3.3231 3.3231 3.4666 3.4666 4.4878 4.4878 7.4549 7.4549 7.6234 7.6234 8.9144 8.9144 10.1962 10.1962 k = 0.1954 0.3384 0.3103 ( 2678 PWs) bands (ev): -6.3880 -6.3880 -6.3394 -6.3394 1.5458 1.5458 1.8029 1.8029 3.0353 3.0353 3.3690 3.3690 3.4765 3.4765 4.5246 4.5246 7.4469 7.4469 7.6070 7.6070 8.9209 8.9209 10.1789 10.1789 k = 0.1897 0.3285 0.3103 ( 2686 PWs) bands (ev): -6.4194 -6.4194 -6.3460 -6.3460 1.5446 1.5446 1.8526 1.8526 3.0113 3.0113 3.4150 3.4150 3.4904 3.4904 4.5582 4.5582 7.4385 7.4385 7.5918 7.5918 8.9276 8.9276 10.1629 10.1629 k = 0.1839 0.3185 0.3103 ( 2682 PWs) bands (ev): -6.4520 -6.4520 -6.3522 -6.3522 1.5457 1.5457 1.9044 1.9044 2.9842 2.9842 3.4553 3.4553 3.5135 3.5135 4.5883 4.5883 7.4298 7.4298 7.5779 7.5779 8.9341 8.9341 10.1488 10.1488 k = 0.1782 0.3086 0.3103 ( 2688 PWs) bands (ev): -6.4855 -6.4855 -6.3580 -6.3580 1.5490 1.5490 1.9575 1.9575 2.9553 2.9553 3.4815 3.4815 3.5537 3.5537 4.6146 4.6146 7.4209 7.4209 7.5651 7.5651 8.9397 8.9397 10.1370 10.1370 k = 0.1724 0.2986 0.3103 ( 2684 PWs) bands (ev): -6.5196 -6.5196 -6.3635 -6.3635 1.5549 1.5549 2.0112 2.0112 2.9254 2.9254 3.4983 3.4983 3.6063 3.6063 4.6367 4.6367 7.4117 7.4117 7.5532 7.5532 8.9437 8.9437 10.1282 10.1282 k = 0.1667 0.2887 0.3103 ( 2682 PWs) bands (ev): -6.5542 -6.5542 -6.3688 -6.3688 1.5633 1.5633 2.0644 2.0644 2.8953 2.8953 3.5127 3.5127 3.6644 3.6644 4.6543 4.6543 7.4025 7.4025 7.5422 7.5422 8.9453 8.9453 10.1228 10.1228 k = 0.1609 0.2787 0.3103 ( 2678 PWs) bands (ev): -6.5891 -6.5891 -6.3738 -6.3738 1.5744 1.5744 2.1159 2.1159 2.8659 2.8659 3.5273 3.5273 3.7258 3.7258 4.6673 4.6673 7.3932 7.3932 7.5316 7.5316 8.9439 8.9439 10.1198 10.1198 k = 0.1552 0.2688 0.3103 ( 2678 PWs) bands (ev): -6.6242 -6.6242 -6.3787 -6.3787 1.5883 1.5883 2.1644 2.1644 2.8380 2.8380 3.5438 3.5438 3.7895 3.7895 4.6753 4.6753 7.3839 7.3839 7.5211 7.5211 8.9387 8.9387 10.0814 10.0814 k = 0.1494 0.2588 0.3103 ( 2686 PWs) bands (ev): -6.6593 -6.6593 -6.3833 -6.3833 1.6049 1.6049 2.2081 2.2081 2.8126 2.8126 3.5632 3.5632 3.8552 3.8552 4.6782 4.6782 7.3744 7.3744 7.5104 7.5104 8.9293 8.9293 10.0237 10.0237 k = 0.1437 0.2489 0.3103 ( 2682 PWs) bands (ev): -6.6943 -6.6943 -6.3878 -6.3878 1.6243 1.6243 2.2455 2.2455 2.7905 2.7905 3.5868 3.5868 3.9224 3.9224 4.6760 4.6760 7.3648 7.3648 7.4988 7.4988 8.9154 8.9154 9.9724 9.9724 k = 0.1379 0.2389 0.3103 ( 2684 PWs) bands (ev): -6.7291 -6.7291 -6.3921 -6.3921 1.6466 1.6466 2.2747 2.2747 2.7725 2.7725 3.6157 3.6157 3.9910 3.9910 4.6685 4.6685 7.3550 7.3550 7.4861 7.4861 8.8968 8.8968 9.9288 9.9288 k = 0.1322 0.2289 0.3103 ( 2688 PWs) bands (ev): -6.7634 -6.7634 -6.3962 -6.3962 1.6717 1.6717 2.2945 2.2945 2.7591 2.7591 3.6510 3.6510 4.0606 4.0606 4.6558 4.6558 7.3450 7.3450 7.4716 7.4716 8.8735 8.8735 9.8937 9.8937 k = 0.1264 0.2190 0.3103 ( 2688 PWs) bands (ev): -6.7973 -6.7973 -6.4001 -6.4001 1.6996 1.6996 2.3045 2.3045 2.7502 2.7502 3.6935 3.6935 4.1309 4.1309 4.6382 4.6382 7.3345 7.3345 7.4550 7.4550 8.8457 8.8457 9.8678 9.8678 k = 0.1207 0.2090 0.3103 ( 2688 PWs) bands (ev): -6.8305 -6.8305 -6.4038 -6.4038 1.7304 1.7304 2.3052 2.3052 2.7448 2.7448 3.7438 3.7438 4.2016 4.2016 4.6158 4.6158 7.3235 7.3235 7.4360 7.4360 8.8136 8.8136 9.8513 9.8513 k = 0.1149 0.1991 0.3103 ( 2684 PWs) bands (ev): -6.8629 -6.8629 -6.4074 -6.4074 1.7639 1.7639 2.2980 2.2980 2.7415 2.7415 3.8020 3.8020 4.2719 4.2719 4.5894 4.5894 7.3117 7.3117 7.4144 7.4144 8.7777 8.7777 9.8444 9.8444 k = 0.1092 0.1891 0.3103 ( 2684 PWs) bands (ev): -6.8945 -6.8945 -6.4108 -6.4108 1.8002 1.8002 2.2847 2.2847 2.7390 2.7390 3.8678 3.8678 4.3403 4.3403 4.5606 4.5606 7.2991 7.2991 7.3899 7.3899 8.7383 8.7383 9.8472 9.8472 k = 0.1034 0.1792 0.3103 ( 2680 PWs) bands (ev): -6.9251 -6.9251 -6.4141 -6.4141 1.8390 1.8390 2.2669 2.2669 2.7361 2.7361 3.9408 3.9408 4.4007 4.4007 4.5355 4.5355 7.2854 7.2854 7.3628 7.3628 8.6958 8.6958 9.8595 9.8595 k = 0.0977 0.1692 0.3103 ( 2688 PWs) bands (ev): -6.9546 -6.9546 -6.4172 -6.4172 1.8804 1.8804 2.2462 2.2462 2.7321 2.7321 4.0199 4.0199 4.4273 4.4273 4.5399 4.5399 7.2704 7.2704 7.3333 7.3333 8.6508 8.6508 9.8808 9.8808 k = 0.0920 0.1593 0.3103 ( 2688 PWs) bands (ev): -6.9829 -6.9829 -6.4201 -6.4201 1.9242 1.9242 2.2238 2.2238 2.7268 2.7268 4.1041 4.1041 4.4044 4.4044 4.5900 4.5900 7.2536 7.2536 7.3018 7.3018 8.6036 8.6036 9.9106 9.9106 k = 0.0862 0.1493 0.3103 ( 2688 PWs) bands (ev): -7.0100 -7.0100 -6.4229 -6.4229 1.9703 1.9703 2.2004 2.2004 2.7202 2.7202 4.1909 4.1909 4.3644 4.3644 4.6551 4.6551 7.2345 7.2345 7.2690 7.2690 8.5548 8.5548 9.9482 9.9482 k = 0.0805 0.1394 0.3103 ( 2688 PWs) bands (ev): -7.0357 -7.0357 -6.4255 -6.4255 2.0184 2.0184 2.1769 2.1769 2.7124 2.7124 4.2638 4.2638 4.3349 4.3349 4.7230 4.7230 7.2116 7.2116 7.2365 7.2365 8.5049 8.5049 9.9929 9.9929 k = 0.0747 0.1294 0.3103 ( 2690 PWs) bands (ev): -7.0600 -7.0600 -6.4279 -6.4279 2.0681 2.0681 2.1538 2.1538 2.7037 2.7037 4.2441 4.2441 4.3965 4.3965 4.7910 4.7910 7.1829 7.1829 7.2068 7.2068 8.4547 8.4547 10.0437 10.0437 k = 0.0690 0.1195 0.3103 ( 2696 PWs) bands (ev): -7.0828 -7.0828 -6.4302 -6.4302 2.1166 2.1166 2.1342 2.1342 2.6944 2.6944 4.1911 4.1911 4.4902 4.4902 4.8579 4.8579 7.1490 7.1490 7.1795 7.1795 8.4046 8.4046 10.0998 10.0998 k = 0.0632 0.1095 0.3103 ( 2696 PWs) bands (ev): -7.1040 -7.1040 -6.4323 -6.4323 2.1079 2.1079 2.1741 2.1741 2.6849 2.6849 4.1332 4.1332 4.5874 4.5874 4.9230 4.9230 7.1129 7.1129 7.1519 7.1519 8.3554 8.3554 10.1601 10.1601 k = 0.0575 0.0995 0.3103 ( 2696 PWs) bands (ev): -7.1236 -7.1236 -6.4342 -6.4342 2.0879 2.0879 2.2275 2.2275 2.6753 2.6753 4.0733 4.0733 4.6849 4.6849 4.9859 4.9859 7.0765 7.0765 7.1227 7.1227 8.3078 8.3078 10.2235 10.2235 k = 0.0517 0.0896 0.3103 ( 2692 PWs) bands (ev): -7.1415 -7.1415 -6.4360 -6.4360 2.0690 2.0690 2.2815 2.2815 2.6660 2.6660 4.0126 4.0126 4.7811 4.7811 5.0460 5.0460 7.0406 7.0406 7.0914 7.0914 8.2626 8.2626 10.2891 10.2891 k = 0.0460 0.0796 0.3103 ( 2688 PWs) bands (ev): -7.1577 -7.1577 -6.4376 -6.4376 2.0517 2.0517 2.3354 2.3354 2.6571 2.6571 3.9521 3.9521 4.8744 4.8744 5.1028 5.1028 7.0061 7.0061 7.0581 7.0581 8.2204 8.2204 10.3555 10.3555 k = 0.0402 0.0697 0.3103 ( 2684 PWs) bands (ev): -7.1720 -7.1720 -6.4390 -6.4390 2.0361 2.0361 2.3883 2.3883 2.6489 2.6489 3.8927 3.8927 4.9634 4.9634 5.1558 5.1558 6.9735 6.9735 7.0234 7.0234 8.1818 8.1818 10.4214 10.4214 k = 0.0345 0.0597 0.3103 ( 2684 PWs) bands (ev): -7.1845 -7.1845 -6.4402 -6.4402 2.0223 2.0223 2.4393 2.4393 2.6415 2.6415 3.8358 3.8358 5.0462 5.0462 5.2048 5.2048 6.9435 6.9435 6.9880 6.9880 8.1475 8.1475 10.4853 10.4853 k = 0.0287 0.0498 0.3103 ( 2684 PWs) bands (ev): -7.1952 -7.1952 -6.4412 -6.4412 2.0106 2.0106 2.4870 2.4870 2.6350 2.6350 3.7827 3.7827 5.1204 5.1204 5.2493 5.2493 6.9167 6.9167 6.9532 6.9532 8.1179 8.1179 10.5454 10.5454 k = 0.0230 0.0398 0.3103 ( 2680 PWs) bands (ev): -7.2039 -7.2039 -6.4421 -6.4421 2.0008 2.0008 2.5300 2.5300 2.6297 2.6297 3.7351 3.7351 5.1835 5.1835 5.2892 5.2892 6.8937 6.8937 6.9205 6.9205 8.0933 8.0933 10.5996 10.5996 k = 0.0172 0.0299 0.3103 ( 2680 PWs) bands (ev): -7.2108 -7.2108 -6.4427 -6.4427 1.9932 1.9932 2.5663 2.5663 2.6257 2.6257 3.6948 3.6948 5.2330 5.2330 5.3241 5.3241 6.8750 6.8750 6.8918 6.8918 8.0739 8.0739 10.6456 10.6456 k = 0.0115 0.0199 0.3103 ( 2672 PWs) bands (ev): -7.2157 -7.2157 -6.4432 -6.4432 1.9877 1.9877 2.5936 2.5936 2.6235 2.6235 3.6640 3.6640 5.2676 5.2676 5.3526 5.3526 6.8612 6.8612 6.8694 6.8694 8.0601 8.0601 10.6807 10.6807 k = 0.0057 0.0100 0.3103 ( 2660 PWs) bands (ev): -7.2186 -7.2186 -6.4435 -6.4435 1.9844 1.9844 2.6088 2.6088 2.6242 2.6242 3.6445 3.6445 5.2876 5.2876 5.3715 5.3715 6.8523 6.8523 6.8554 6.8554 8.0517 8.0517 10.7017 10.7017 k = 0.0000 0.0000 0.3103 ( 2652 PWs) bands (ev): -7.2196 -7.2196 -6.4436 -6.4436 1.9833 1.9833 2.6123 2.6123 2.6262 2.6262 3.6378 3.6378 5.2941 5.2941 5.3782 5.3782 6.8487 6.8487 6.8511 6.8511 8.0489 8.0489 10.7071 10.7071 k = 0.5000 0.2887 0.3103 ( 2700 PWs) bands (ev): -6.4624 -6.4624 -5.9279 -5.9279 0.7633 0.7633 1.9762 1.9762 2.7036 2.7036 2.9967 2.9967 4.5018 4.5018 4.6807 4.6807 6.1655 6.1655 8.6742 8.6742 9.0441 9.0441 10.6314 10.6314 k = 0.5000 0.2887 0.2988 ( 2700 PWs) bands (ev): -6.4621 -6.4621 -5.9283 -5.9283 0.7638 0.7638 1.9772 1.9772 2.7041 2.7041 2.9967 2.9967 4.5006 4.5006 4.6771 4.6771 6.1669 6.1669 8.6743 8.6743 9.0442 9.0442 10.6332 10.6332 k = 0.5000 0.2887 0.2873 ( 2704 PWs) bands (ev): -6.4613 -6.4613 -5.9294 -5.9294 0.7653 0.7653 1.9801 1.9801 2.7056 2.7056 2.9968 2.9968 4.4967 4.4967 4.6662 4.6662 6.1709 6.1709 8.6744 8.6744 9.0443 9.0443 10.6383 10.6383 k = 0.5000 0.2887 0.2758 ( 2702 PWs) bands (ev): -6.4601 -6.4601 -5.9312 -5.9312 0.7678 0.7678 1.9850 1.9850 2.7080 2.7080 2.9969 2.9969 4.4901 4.4901 4.6485 4.6485 6.1775 6.1775 8.6746 8.6746 9.0446 9.0446 10.6469 10.6469 k = 0.5000 0.2887 0.2643 ( 2694 PWs) bands (ev): -6.4583 -6.4583 -5.9337 -5.9337 0.7713 0.7713 1.9919 1.9919 2.7114 2.7114 2.9970 2.9970 4.4806 4.4806 4.6248 4.6248 6.1863 6.1863 8.6750 8.6750 9.0449 9.0449 10.6588 10.6588 k = 0.5000 0.2887 0.2528 ( 2698 PWs) bands (ev): -6.4560 -6.4560 -5.9368 -5.9368 0.7756 0.7756 2.0008 2.0008 2.7157 2.7157 2.9971 2.9971 4.4675 4.4675 4.5962 4.5962 6.1969 6.1969 8.6754 8.6754 9.0453 9.0453 10.6739 10.6739 k = 0.5000 0.2887 0.2413 ( 2690 PWs) bands (ev): -6.4532 -6.4532 -5.9407 -5.9407 0.7807 0.7807 2.0118 2.0118 2.7208 2.7208 2.9972 2.9972 4.4497 4.4497 4.5644 4.5644 6.2090 6.2090 8.6758 8.6758 9.0458 9.0458 10.6921 10.6921 k = 0.5000 0.2887 0.2298 ( 2686 PWs) bands (ev): -6.4500 -6.4500 -5.9451 -5.9451 0.7864 0.7864 2.0251 2.0251 2.7268 2.7268 2.9972 2.9972 4.4256 4.4256 4.5320 4.5320 6.2220 6.2220 8.6764 8.6764 9.0463 9.0463 10.7131 10.7131 k = 0.5000 0.2887 0.2183 ( 2686 PWs) bands (ev): -6.4463 -6.4463 -5.9502 -5.9502 0.7928 0.7928 2.0405 2.0405 2.7336 2.7336 2.9971 2.9971 4.3930 4.3930 4.5019 4.5019 6.2357 6.2357 8.6769 8.6769 9.0469 9.0469 10.7368 10.7368 k = 0.5000 0.2887 0.2068 ( 2688 PWs) bands (ev): -6.4422 -6.4422 -5.9557 -5.9557 0.7995 0.7995 2.0583 2.0583 2.7411 2.7411 2.9969 2.9969 4.3514 4.3514 4.4754 4.4754 6.2497 6.2497 8.6776 8.6776 9.0476 9.0476 10.7629 10.7629 k = 0.5000 0.2887 0.1953 ( 2688 PWs) bands (ev): -6.4378 -6.4378 -5.9618 -5.9618 0.8066 0.8066 2.0786 2.0786 2.7492 2.7492 2.9964 2.9964 4.3020 4.3020 4.4521 4.4521 6.2636 6.2636 8.6782 8.6782 9.0482 9.0482 10.7912 10.7912 k = 0.5000 0.2887 0.1839 ( 2684 PWs) bands (ev): -6.4330 -6.4330 -5.9683 -5.9683 0.8139 0.8139 2.1012 2.1012 2.7579 2.7579 2.9957 2.9957 4.2470 4.2470 4.4307 4.4307 6.2771 6.2771 8.6789 8.6789 9.0489 9.0489 10.8213 10.8213 k = 0.5000 0.2887 0.1724 ( 2688 PWs) bands (ev): -6.4278 -6.4278 -5.9751 -5.9751 0.8213 0.8213 2.1264 2.1264 2.7671 2.7671 2.9945 2.9945 4.1881 4.1881 4.4103 4.4103 6.2901 6.2901 8.6795 8.6795 9.0496 9.0496 10.8529 10.8529 k = 0.5000 0.2887 0.1609 ( 2692 PWs) bands (ev): -6.4224 -6.4224 -5.9822 -5.9822 0.8287 0.8287 2.1541 2.1541 2.7766 2.7766 2.9929 2.9929 4.1265 4.1265 4.3904 4.3904 6.3025 6.3025 8.6802 8.6802 9.0503 9.0503 10.8856 10.8856 k = 0.5000 0.2887 0.1494 ( 2698 PWs) bands (ev): -6.4168 -6.4168 -5.9896 -5.9896 0.8358 0.8358 2.1843 2.1843 2.7863 2.7863 2.9905 2.9905 4.0633 4.0633 4.3709 4.3709 6.3140 6.3140 8.6808 8.6808 9.0509 9.0509 10.9191 10.9191 k = 0.5000 0.2887 0.1379 ( 2690 PWs) bands (ev): -6.4111 -6.4111 -5.9971 -5.9971 0.8428 0.8428 2.2170 2.2170 2.7962 2.7962 2.9874 2.9874 3.9993 3.9993 4.3519 4.3519 6.3246 6.3246 8.6814 8.6814 9.0515 9.0515 10.9529 10.9529 k = 0.5000 0.2887 0.1264 ( 2690 PWs) bands (ev): -6.4053 -6.4053 -6.0046 -6.0046 0.8494 0.8494 2.2522 2.2522 2.8060 2.8060 2.9832 2.9832 3.9353 3.9353 4.3333 4.3333 6.3342 6.3342 8.6820 8.6820 9.0521 9.0521 10.9865 10.9866 k = 0.5000 0.2887 0.1149 ( 2692 PWs) bands (ev): -6.3994 -6.3994 -6.0121 -6.0121 0.8555 0.8555 2.2897 2.2897 2.8157 2.8157 2.9776 2.9776 3.8721 3.8721 4.3154 4.3154 6.3429 6.3429 8.6826 8.6826 9.0527 9.0527 11.0196 11.0196 k = 0.5000 0.2887 0.1034 ( 2692 PWs) bands (ev): -6.3936 -6.3936 -6.0195 -6.0195 0.8613 0.8613 2.3293 2.3293 2.8251 2.8251 2.9705 2.9705 3.8106 3.8106 4.2984 4.2984 6.3506 6.3506 8.6831 8.6831 9.0532 9.0532 11.0515 11.0515 k = 0.5000 0.2887 0.0919 ( 2684 PWs) bands (ev): -6.3880 -6.3880 -6.0265 -6.0265 0.8664 0.8664 2.3709 2.3709 2.8341 2.8341 2.9613 2.9613 3.7516 3.7516 4.2824 4.2824 6.3574 6.3574 8.6836 8.6836 9.0536 9.0536 11.0819 11.0819 k = 0.5000 0.2887 0.0804 ( 2680 PWs) bands (ev): -6.3827 -6.3827 -6.0332 -6.0332 0.8711 0.8711 2.4142 2.4142 2.8424 2.8424 2.9496 2.9496 3.6961 3.6961 4.2676 4.2676 6.3633 6.3633 8.6840 8.6840 9.0541 9.0541 11.1101 11.1101 k = 0.5000 0.2887 0.0689 ( 2682 PWs) bands (ev): -6.3778 -6.3778 -6.0393 -6.0393 0.8751 0.8751 2.4588 2.4588 2.8499 2.8499 2.9350 2.9350 3.6451 3.6451 4.2544 4.2544 6.3682 6.3682 8.6844 8.6844 9.0544 9.0544 11.1358 11.1358 k = 0.5000 0.2887 0.0575 ( 2686 PWs) bands (ev): -6.3733 -6.3733 -6.0448 -6.0448 0.8785 0.8785 2.5041 2.5041 2.8564 2.8564 2.9172 2.9172 3.5997 3.5997 4.2428 4.2428 6.3723 6.3723 8.6847 8.6847 9.0547 9.0547 11.1584 11.1585 k = 0.5000 0.2887 0.0460 ( 2684 PWs) bands (ev): -6.3695 -6.3695 -6.0495 -6.0495 0.8813 0.8813 2.5494 2.5494 2.8614 2.8614 2.8963 2.8963 3.5611 3.5611 4.2330 4.2330 6.3756 6.3756 8.6849 8.6849 9.0550 9.0550 11.1776 11.1776 k = 0.5000 0.2887 0.0345 ( 2686 PWs) bands (ev): -6.3664 -6.3664 -6.0533 -6.0533 0.8835 0.8835 2.5937 2.5937 2.8610 2.8610 2.8763 2.8763 3.5300 3.5300 4.2252 4.2252 6.3781 6.3781 8.6852 8.6852 9.0551 9.0551 11.1929 11.1929 k = 0.5000 0.2887 0.0230 ( 2686 PWs) bands (ev): -6.3641 -6.3641 -6.0561 -6.0561 0.8851 0.8851 2.6348 2.6348 2.8408 2.8408 2.8730 2.8730 3.5074 3.5074 4.2196 4.2196 6.3799 6.3799 8.6853 8.6853 9.0553 9.0553 11.2041 11.2041 k = 0.5000 0.2887 0.0115 ( 2682 PWs) bands (ev): -6.3626 -6.3626 -6.0578 -6.0578 0.8860 0.8860 2.6681 2.6681 2.8170 2.8170 2.8742 2.8742 3.4936 3.4936 4.2162 4.2162 6.3810 6.3810 8.6854 8.6854 9.0554 9.0554 11.2108 11.2108 k = 0.5000 0.2887-0.0000 ( 2690 PWs) bands (ev): -6.3622 -6.3622 -6.0584 -6.0584 0.8864 0.8864 2.6825 2.6825 2.8057 2.8057 2.8748 2.8748 3.4889 3.4889 4.2150 4.2150 6.3813 6.3813 8.6854 8.6854 9.0554 9.0554 11.2131 11.2131 k = 0.3333 0.5774-0.0000 ( 2700 PWs) bands (ev): -6.1362 -6.1362 -6.1160 -6.1160 1.8612 1.8612 1.8958 1.8958 1.9027 1.9027 3.2239 3.2239 3.2417 3.2417 3.8877 3.8877 7.6632 7.6632 8.5856 8.5856 8.6594 8.6594 10.4411 10.4411 k = 0.3333 0.5774 0.0115 ( 2709 PWs) bands (ev): -6.1362 -6.1362 -6.1160 -6.1160 1.8621 1.8621 1.8951 1.8951 1.9020 1.9020 3.2251 3.2251 3.2428 3.2428 3.8859 3.8859 7.6636 7.6636 8.5841 8.5841 8.6578 8.6578 10.4435 10.4435 k = 0.3333 0.5774 0.0230 ( 2715 PWs) bands (ev): -6.1362 -6.1362 -6.1160 -6.1160 1.8651 1.8651 1.8930 1.8930 1.9002 1.9002 3.2286 3.2286 3.2459 3.2459 3.8806 3.8806 7.6647 7.6647 8.5796 8.5796 8.6532 8.6532 10.4508 10.4508 k = 0.3333 0.5774 0.0345 ( 2697 PWs) bands (ev): -6.1362 -6.1362 -6.1160 -6.1160 1.8699 1.8699 1.8896 1.8896 1.8971 1.8971 3.2343 3.2343 3.2511 3.2511 3.8718 3.8718 7.6664 7.6664 8.5723 8.5723 8.6456 8.6456 10.4627 10.4627 k = 0.3333 0.5774 0.0460 ( 2691 PWs) bands (ev): -6.1362 -6.1362 -6.1161 -6.1161 1.8762 1.8762 1.8854 1.8854 1.8929 1.8929 3.2421 3.2421 3.2583 3.2583 3.8597 3.8597 7.6689 7.6689 8.5623 8.5623 8.6352 8.6352 10.4792 10.4792 k = 0.3333 0.5774 0.0575 ( 2706 PWs) bands (ev): -6.1362 -6.1362 -6.1161 -6.1161 1.8772 1.8772 1.8873 1.8873 1.8876 1.8876 3.2520 3.2520 3.2672 3.2672 3.8442 3.8442 7.6719 7.6719 8.5497 8.5497 8.6223 8.6223 10.4999 10.4999 k = 0.3333 0.5774 0.0689 ( 2706 PWs) bands (ev): -6.1363 -6.1363 -6.1162 -6.1162 1.8707 1.8707 1.8814 1.8814 1.8974 1.8974 3.2637 3.2637 3.2779 3.2779 3.8257 3.8257 7.6756 7.6756 8.5350 8.5350 8.6071 8.6071 10.5245 10.5245 k = 0.3333 0.5774 0.0804 ( 2691 PWs) bands (ev): -6.1363 -6.1363 -6.1162 -6.1162 1.8628 1.8628 1.8744 1.8744 1.9099 1.9099 3.2770 3.2770 3.2900 3.2900 3.8042 3.8042 7.6797 7.6797 8.5184 8.5184 8.5900 8.5900 10.5527 10.5527 k = 0.3333 0.5774 0.0919 ( 2697 PWs) bands (ev): -6.1363 -6.1363 -6.1163 -6.1163 1.8540 1.8540 1.8667 1.8667 1.9242 1.9242 3.2917 3.2917 3.3034 3.3034 3.7799 3.7799 7.6843 7.6843 8.5001 8.5001 8.5713 8.5713 10.5841 10.5841 k = 0.3333 0.5774 0.1034 ( 2697 PWs) bands (ev): -6.1364 -6.1364 -6.1164 -6.1164 1.8446 1.8446 1.8584 1.8584 1.9402 1.9402 3.3075 3.3075 3.3180 3.3180 3.7531 3.7531 7.6893 7.6893 8.4806 8.4806 8.5512 8.5512 10.6181 10.6181 k = 0.3333 0.5774 0.1149 ( 2703 PWs) bands (ev): -6.1364 -6.1364 -6.1165 -6.1165 1.8347 1.8347 1.8498 1.8498 1.9579 1.9579 3.3244 3.3244 3.3334 3.3334 3.7241 3.7241 7.6946 7.6946 8.4601 8.4601 8.5303 8.5303 10.6546 10.6546 k = 0.3333 0.5774 0.1264 ( 2697 PWs) bands (ev): -6.1365 -6.1365 -6.1165 -6.1165 1.8245 1.8245 1.8408 1.8408 1.9770 1.9770 3.3419 3.3419 3.3495 3.3495 3.6931 3.6931 7.7001 7.7001 8.4390 8.4390 8.5087 8.5087 10.6930 10.6930 k = 0.3333 0.5774 0.1379 ( 2694 PWs) bands (ev): -6.1365 -6.1365 -6.1166 -6.1166 1.8142 1.8142 1.8317 1.8317 1.9975 1.9975 3.3598 3.3598 3.3660 3.3660 3.6604 3.6604 7.7057 7.7057 8.4175 8.4175 8.4868 8.4868 10.7328 10.7328 k = 0.3333 0.5774 0.1494 ( 2694 PWs) bands (ev): -6.1366 -6.1366 -6.1167 -6.1167 1.8038 1.8038 1.8226 1.8226 2.0192 2.0192 3.3779 3.3779 3.3827 3.3827 3.6264 3.6264 7.7114 7.7114 8.3960 8.3960 8.4649 8.4649 10.7736 10.7736 k = 0.3333 0.5774 0.1609 ( 2685 PWs) bands (ev): -6.1366 -6.1366 -6.1168 -6.1168 1.7936 1.7936 1.8136 1.8136 2.0419 2.0419 3.3960 3.3960 3.3994 3.3994 3.5913 3.5913 7.7171 7.7171 8.3748 8.3748 8.4433 8.4433 10.8150 10.8150 k = 0.3333 0.5774 0.1724 ( 2688 PWs) bands (ev): -6.1366 -6.1366 -6.1169 -6.1169 1.7836 1.7836 1.8048 1.8048 2.0654 2.0654 3.4137 3.4137 3.4158 3.4158 3.5557 3.5557 7.7227 7.7227 8.3540 8.3540 8.4223 8.4223 10.8565 10.8565 k = 0.3333 0.5774 0.1839 ( 2688 PWs) bands (ev): -6.1367 -6.1367 -6.1170 -6.1170 1.7741 1.7741 1.7963 1.7963 2.0895 2.0895 3.4309 3.4309 3.4318 3.4318 3.5199 3.5199 7.7281 7.7281 8.3340 8.3340 8.4020 8.4020 10.8975 10.8975 k = 0.3333 0.5774 0.1953 ( 2688 PWs) bands (ev): -6.1367 -6.1367 -6.1171 -6.1171 1.7650 1.7650 1.7883 1.7883 2.1139 2.1139 3.4468 3.4468 3.4472 3.4472 3.4848 3.4848 7.7334 7.7334 8.3150 8.3150 8.3827 8.3827 10.9376 10.9376 k = 0.3333 0.5774 0.2068 ( 2691 PWs) bands (ev): -6.1368 -6.1368 -6.1172 -6.1172 1.7565 1.7565 1.7808 1.7808 2.1382 2.1382 3.4461 3.4461 3.4617 3.4617 3.4661 3.4661 7.7383 7.7383 8.2971 8.2971 8.3646 8.3646 10.9762 10.9762 k = 0.3333 0.5774 0.2183 ( 2691 PWs) bands (ev): -6.1368 -6.1368 -6.1173 -6.1173 1.7487 1.7487 1.7739 1.7739 2.1621 2.1621 3.4140 3.4140 3.4752 3.4752 3.4789 3.4789 7.7428 7.7428 8.2806 8.2806 8.3480 8.3480 11.0128 11.0130 k = 0.3333 0.5774 0.2298 ( 2691 PWs) bands (ev): -6.1369 -6.1369 -6.1173 -6.1173 1.7416 1.7416 1.7676 1.7676 2.1851 2.1851 3.3822 3.3822 3.4876 3.4876 3.4919 3.4919 7.7470 7.7470 8.2657 8.2657 8.3329 8.3329 11.0469 11.0469 k = 0.3333 0.5774 0.2413 ( 2685 PWs) bands (ev): -6.1369 -6.1369 -6.1174 -6.1174 1.7354 1.7354 1.7620 1.7620 2.2068 2.2068 3.3525 3.3525 3.4986 3.4986 3.5036 3.5036 7.7507 7.7507 8.2524 8.2524 8.3195 8.3195 11.0779 11.0780 k = 0.3333 0.5774 0.2528 ( 2676 PWs) bands (ev): -6.1369 -6.1369 -6.1175 -6.1175 1.7300 1.7300 1.7572 1.7572 2.2265 2.2265 3.3258 3.3258 3.5081 3.5081 3.5138 3.5138 7.7539 7.7539 8.2409 8.2409 8.3079 8.3079 11.1052 11.1052 k = 0.3333 0.5774 0.2643 ( 2676 PWs) bands (ev): -6.1370 -6.1370 -6.1175 -6.1175 1.7255 1.7255 1.7533 1.7533 2.2437 2.2437 3.3027 3.3027 3.5161 3.5161 3.5224 3.5224 7.7565 7.7565 8.2314 8.2314 8.2983 8.2983 11.1284 11.1284 k = 0.3333 0.5774 0.2758 ( 2676 PWs) bands (ev): -6.1370 -6.1370 -6.1175 -6.1175 1.7220 1.7220 1.7501 1.7501 2.2579 2.2579 3.2839 3.2839 3.5224 3.5224 3.5291 3.5291 7.7586 7.7586 8.2239 8.2239 8.2908 8.2908 11.1470 11.1470 k = 0.3333 0.5774 0.2873 ( 2682 PWs) bands (ev): -6.1370 -6.1370 -6.1176 -6.1176 1.7194 1.7194 1.7479 1.7479 2.2685 2.2685 3.2699 3.2699 3.5269 3.5269 3.5340 3.5340 7.7601 7.7601 8.2185 8.2185 8.2853 8.2853 11.1606 11.1610 k = 0.3333 0.5774 0.2988 ( 2688 PWs) bands (ev): -6.1370 -6.1370 -6.1176 -6.1176 1.7179 1.7179 1.7465 1.7465 2.2751 2.2751 3.2614 3.2614 3.5297 3.5297 3.5370 3.5370 7.7611 7.7611 8.2152 8.2152 8.2820 8.2820 11.1691 11.1702 k = 0.3333 0.5774 0.3103 ( 2688 PWs) bands (ev): -6.1370 -6.1370 -6.1176 -6.1176 1.7174 1.7174 1.7461 1.7461 2.2773 2.2773 3.2585 3.2585 3.5306 3.5306 3.5379 3.5379 7.7614 7.7614 8.2141 8.2141 8.2809 8.2809 11.1716 11.1745 Writing output data file ZrS2.save init_run : 0.38s CPU 0.49s WALL ( 1 calls) electrons : 54.58s CPU 55.96s 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 : 54.57s CPU 55.96s 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 : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 364 calls) cegterg : 49.98s CPU 51.03s WALL ( 538 calls) Called by sum_band: Called by *egterg: h_psi : 25.04s CPU 25.80s WALL ( 8983 calls) s_psi : 1.16s CPU 1.30s WALL ( 8983 calls) g_psi : 0.12s CPU 0.09s WALL ( 8081 calls) cdiaghg : 22.71s CPU 22.84s WALL ( 8445 calls) cegterg:over : 1.60s CPU 1.61s WALL ( 8081 calls) cegterg:upda : 1.19s CPU 1.28s WALL ( 8081 calls) cegterg:last : 0.57s CPU 0.69s WALL ( 1509 calls) cdiaghg:chol : 1.26s CPU 1.17s WALL ( 8445 calls) cdiaghg:inve : 0.32s CPU 0.38s WALL ( 8445 calls) cdiaghg:para : 1.52s CPU 1.51s WALL ( 16890 calls) Called by h_psi: h_psi:vloc : 22.01s CPU 22.63s WALL ( 8983 calls) h_psi:vnl : 3.00s CPU 3.13s WALL ( 8983 calls) add_vuspsi : 1.60s CPU 1.71s WALL ( 8983 calls) General routines calbec : 1.36s CPU 1.39s WALL ( 8983 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 20.74s CPU 21.26s WALL ( 446912 calls) davcio : 0.10s CPU 0.09s WALL ( 728 calls) Parallel routines fft_scatter : 10.45s CPU 10.62s WALL ( 446927 calls) PWSCF : 1m 2.34s CPU 1m15.81s WALL This run was terminated on: 21:12:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=