Program PWSCF v.5.1.1 starts on 6Oct2015 at 18:20:25 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./LiNiN.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 28 7 776 776 117 Max 29 29 8 779 779 124 Sum 1345 1345 379 37301 37301 5873 bravais-lattice index = 14 lattice parameter (alat) = 6.8786 a.u. unit-cell volume = 264.8232 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.878603 celldm(2)= 1.000000 celldm(3)= 0.939560 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 0.939560 ) 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 1.064327 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 421 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 2) = ( 0.0100000 0.0057735 -0.0000000), wk = 0.0023753 k( 3) = ( 0.0200000 0.0115470 -0.0000000), wk = 0.0023753 k( 4) = ( 0.0300000 0.0173205 -0.0000000), wk = 0.0023753 k( 5) = ( 0.0400000 0.0230940 -0.0000000), wk = 0.0023753 k( 6) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0023753 k( 7) = ( 0.0600000 0.0346410 -0.0000000), wk = 0.0023753 k( 8) = ( 0.0700000 0.0404145 -0.0000000), wk = 0.0023753 k( 9) = ( 0.0800000 0.0461880 -0.0000000), wk = 0.0023753 k( 10) = ( 0.0900000 0.0519615 -0.0000000), wk = 0.0023753 k( 11) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0023753 k( 12) = ( 0.1100000 0.0635085 -0.0000000), wk = 0.0023753 k( 13) = ( 0.1200000 0.0692820 -0.0000000), wk = 0.0023753 k( 14) = ( 0.1300000 0.0750555 -0.0000000), wk = 0.0023753 k( 15) = ( 0.1400000 0.0808290 -0.0000000), wk = 0.0023753 k( 16) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0023753 k( 17) = ( 0.1600000 0.0923760 -0.0000000), wk = 0.0023753 k( 18) = ( 0.1700000 0.0981495 -0.0000000), wk = 0.0023753 k( 19) = ( 0.1800000 0.1039230 -0.0000000), wk = 0.0023753 k( 20) = ( 0.1900000 0.1096966 -0.0000000), wk = 0.0023753 k( 21) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0023753 k( 22) = ( 0.2100000 0.1212436 -0.0000000), wk = 0.0023753 k( 23) = ( 0.2200000 0.1270171 -0.0000000), wk = 0.0023753 k( 24) = ( 0.2300000 0.1327906 -0.0000000), wk = 0.0023753 k( 25) = ( 0.2400000 0.1385641 -0.0000000), wk = 0.0023753 k( 26) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0023753 k( 27) = ( 0.2600000 0.1501111 -0.0000000), wk = 0.0023753 k( 28) = ( 0.2700000 0.1558846 -0.0000000), wk = 0.0023753 k( 29) = ( 0.2800000 0.1616581 -0.0000000), wk = 0.0023753 k( 30) = ( 0.2900000 0.1674316 -0.0000000), wk = 0.0023753 k( 31) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0023753 k( 32) = ( 0.3100000 0.1789786 -0.0000000), wk = 0.0023753 k( 33) = ( 0.3200000 0.1847521 -0.0000000), wk = 0.0023753 k( 34) = ( 0.3300000 0.1905256 -0.0000000), wk = 0.0023753 k( 35) = ( 0.3400000 0.1962991 -0.0000000), wk = 0.0023753 k( 36) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0023753 k( 37) = ( 0.3600000 0.2078461 -0.0000000), wk = 0.0023753 k( 38) = ( 0.3700000 0.2136196 -0.0000000), wk = 0.0023753 k( 39) = ( 0.3800000 0.2193931 -0.0000000), wk = 0.0023753 k( 40) = ( 0.3900000 0.2251666 -0.0000000), wk = 0.0023753 k( 41) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0023753 k( 42) = ( 0.4100000 0.2367136 -0.0000000), wk = 0.0023753 k( 43) = ( 0.4200000 0.2424871 -0.0000000), wk = 0.0023753 k( 44) = ( 0.4300000 0.2482606 -0.0000000), wk = 0.0023753 k( 45) = ( 0.4400000 0.2540341 -0.0000000), wk = 0.0023753 k( 46) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0023753 k( 47) = ( 0.4600000 0.2655811 -0.0000000), wk = 0.0023753 k( 48) = ( 0.4700000 0.2713546 -0.0000000), wk = 0.0023753 k( 49) = ( 0.4800000 0.2771281 -0.0000000), wk = 0.0023753 k( 50) = ( 0.4900000 0.2829016 -0.0000000), wk = 0.0023753 k( 51) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023753 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023753 k( 53) = ( 0.4942529 0.2986294 -0.0000000), wk = 0.0023753 k( 54) = ( 0.4885058 0.3085838 -0.0000000), wk = 0.0023753 k( 55) = ( 0.4827586 0.3185381 -0.0000000), wk = 0.0023753 k( 56) = ( 0.4770115 0.3284924 -0.0000000), wk = 0.0023753 k( 57) = ( 0.4712644 0.3384467 -0.0000000), wk = 0.0023753 k( 58) = ( 0.4655172 0.3484010 -0.0000000), wk = 0.0023753 k( 59) = ( 0.4597701 0.3583553 -0.0000000), wk = 0.0023753 k( 60) = ( 0.4540230 0.3683097 -0.0000000), wk = 0.0023753 k( 61) = ( 0.4482759 0.3782640 -0.0000000), wk = 0.0023753 k( 62) = ( 0.4425287 0.3882183 -0.0000000), wk = 0.0023753 k( 63) = ( 0.4367816 0.3981726 -0.0000000), wk = 0.0023753 k( 64) = ( 0.4310345 0.4081269 -0.0000000), wk = 0.0023753 k( 65) = ( 0.4252874 0.4180812 -0.0000000), wk = 0.0023753 k( 66) = ( 0.4195402 0.4280355 -0.0000000), wk = 0.0023753 k( 67) = ( 0.4137931 0.4379899 -0.0000000), wk = 0.0023753 k( 68) = ( 0.4080460 0.4479442 -0.0000000), wk = 0.0023753 k( 69) = ( 0.4022988 0.4578985 -0.0000000), wk = 0.0023753 k( 70) = ( 0.3965517 0.4678528 -0.0000000), wk = 0.0023753 k( 71) = ( 0.3908046 0.4778071 -0.0000000), wk = 0.0023753 k( 72) = ( 0.3850575 0.4877614 -0.0000000), wk = 0.0023753 k( 73) = ( 0.3793103 0.4977157 -0.0000000), wk = 0.0023753 k( 74) = ( 0.3735632 0.5076701 -0.0000000), wk = 0.0023753 k( 75) = ( 0.3678161 0.5176244 -0.0000000), wk = 0.0023753 k( 76) = ( 0.3620690 0.5275787 -0.0000000), wk = 0.0023753 k( 77) = ( 0.3563218 0.5375330 -0.0000000), wk = 0.0023753 k( 78) = ( 0.3505747 0.5474873 -0.0000000), wk = 0.0023753 k( 79) = ( 0.3448276 0.5574416 -0.0000000), wk = 0.0023753 k( 80) = ( 0.3390805 0.5673960 -0.0000000), wk = 0.0023753 k( 81) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023753 k( 82) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023753 k( 83) = ( 0.3275862 0.5673960 -0.0000000), wk = 0.0023753 k( 84) = ( 0.3218391 0.5574416 -0.0000000), wk = 0.0023753 k( 85) = ( 0.3160920 0.5474873 -0.0000000), wk = 0.0023753 k( 86) = ( 0.3103448 0.5375330 -0.0000000), wk = 0.0023753 k( 87) = ( 0.3045977 0.5275787 -0.0000000), wk = 0.0023753 k( 88) = ( 0.2988506 0.5176244 -0.0000000), wk = 0.0023753 k( 89) = ( 0.2931034 0.5076701 -0.0000000), wk = 0.0023753 k( 90) = ( 0.2873563 0.4977157 -0.0000000), wk = 0.0023753 k( 91) = ( 0.2816092 0.4877614 -0.0000000), wk = 0.0023753 k( 92) = ( 0.2758621 0.4778071 -0.0000000), wk = 0.0023753 k( 93) = ( 0.2701149 0.4678528 -0.0000000), wk = 0.0023753 k( 94) = ( 0.2643678 0.4578985 -0.0000000), wk = 0.0023753 k( 95) = ( 0.2586207 0.4479442 -0.0000000), wk = 0.0023753 k( 96) = ( 0.2528736 0.4379899 -0.0000000), wk = 0.0023753 k( 97) = ( 0.2471264 0.4280355 -0.0000000), wk = 0.0023753 k( 98) = ( 0.2413793 0.4180812 -0.0000000), wk = 0.0023753 k( 99) = ( 0.2356322 0.4081269 -0.0000000), wk = 0.0023753 k( 100) = ( 0.2298851 0.3981726 -0.0000000), wk = 0.0023753 k( 101) = ( 0.2241379 0.3882183 -0.0000000), wk = 0.0023753 k( 102) = ( 0.2183908 0.3782640 -0.0000000), wk = 0.0023753 k( 103) = ( 0.2126437 0.3683097 -0.0000000), wk = 0.0023753 k( 104) = ( 0.2068966 0.3583553 -0.0000000), wk = 0.0023753 k( 105) = ( 0.2011494 0.3484010 -0.0000000), wk = 0.0023753 k( 106) = ( 0.1954023 0.3384467 -0.0000000), wk = 0.0023753 k( 107) = ( 0.1896552 0.3284924 -0.0000000), wk = 0.0023753 k( 108) = ( 0.1839080 0.3185381 -0.0000000), wk = 0.0023753 k( 109) = ( 0.1781609 0.3085838 -0.0000000), wk = 0.0023753 k( 110) = ( 0.1724138 0.2986294 -0.0000000), wk = 0.0023753 k( 111) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0023753 k( 112) = ( 0.1609195 0.2787208 -0.0000000), wk = 0.0023753 k( 113) = ( 0.1551724 0.2687665 -0.0000000), wk = 0.0023753 k( 114) = ( 0.1494253 0.2588122 -0.0000000), wk = 0.0023753 k( 115) = ( 0.1436782 0.2488579 -0.0000000), wk = 0.0023753 k( 116) = ( 0.1379310 0.2389036 -0.0000000), wk = 0.0023753 k( 117) = ( 0.1321839 0.2289492 -0.0000000), wk = 0.0023753 k( 118) = ( 0.1264368 0.2189949 -0.0000000), wk = 0.0023753 k( 119) = ( 0.1206897 0.2090406 -0.0000000), wk = 0.0023753 k( 120) = ( 0.1149425 0.1990863 -0.0000000), wk = 0.0023753 k( 121) = ( 0.1091954 0.1891320 -0.0000000), wk = 0.0023753 k( 122) = ( 0.1034483 0.1791777 -0.0000000), wk = 0.0023753 k( 123) = ( 0.0977012 0.1692234 -0.0000000), wk = 0.0023753 k( 124) = ( 0.0919540 0.1592690 -0.0000000), wk = 0.0023753 k( 125) = ( 0.0862069 0.1493147 -0.0000000), wk = 0.0023753 k( 126) = ( 0.0804598 0.1393604 -0.0000000), wk = 0.0023753 k( 127) = ( 0.0747126 0.1294061 -0.0000000), wk = 0.0023753 k( 128) = ( 0.0689655 0.1194518 -0.0000000), wk = 0.0023753 k( 129) = ( 0.0632184 0.1094975 -0.0000000), wk = 0.0023753 k( 130) = ( 0.0574713 0.0995431 -0.0000000), wk = 0.0023753 k( 131) = ( 0.0517241 0.0895888 -0.0000000), wk = 0.0023753 k( 132) = ( 0.0459770 0.0796345 -0.0000000), wk = 0.0023753 k( 133) = ( 0.0402299 0.0696802 -0.0000000), wk = 0.0023753 k( 134) = ( 0.0344828 0.0597259 -0.0000000), wk = 0.0023753 k( 135) = ( 0.0287356 0.0497716 -0.0000000), wk = 0.0023753 k( 136) = ( 0.0229885 0.0398173 -0.0000000), wk = 0.0023753 k( 137) = ( 0.0172414 0.0298629 -0.0000000), wk = 0.0023753 k( 138) = ( 0.0114942 0.0199086 -0.0000000), wk = 0.0023753 k( 139) = ( 0.0057471 0.0099543 -0.0000000), wk = 0.0023753 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 142) = ( 0.0000000 0.0000000 0.0115688), wk = 0.0023753 k( 143) = ( 0.0000000 0.0000000 0.0231376), wk = 0.0023753 k( 144) = ( 0.0000000 0.0000000 0.0347063), wk = 0.0023753 k( 145) = ( 0.0000000 0.0000000 0.0462751), wk = 0.0023753 k( 146) = ( 0.0000000 0.0000000 0.0578439), wk = 0.0023753 k( 147) = ( 0.0000000 0.0000000 0.0694127), wk = 0.0023753 k( 148) = ( 0.0000000 0.0000000 0.0809814), wk = 0.0023753 k( 149) = ( 0.0000000 0.0000000 0.0925502), wk = 0.0023753 k( 150) = ( 0.0000000 0.0000000 0.1041190), wk = 0.0023753 k( 151) = ( 0.0000000 0.0000000 0.1156878), wk = 0.0023753 k( 152) = ( 0.0000000 0.0000000 0.1272565), wk = 0.0023753 k( 153) = ( 0.0000000 0.0000000 0.1388253), wk = 0.0023753 k( 154) = ( 0.0000000 0.0000000 0.1503941), wk = 0.0023753 k( 155) = ( 0.0000000 0.0000000 0.1619629), wk = 0.0023753 k( 156) = ( 0.0000000 0.0000000 0.1735317), wk = 0.0023753 k( 157) = ( 0.0000000 0.0000000 0.1851004), wk = 0.0023753 k( 158) = ( 0.0000000 0.0000000 0.1966692), wk = 0.0023753 k( 159) = ( 0.0000000 0.0000000 0.2082380), wk = 0.0023753 k( 160) = ( 0.0000000 0.0000000 0.2198068), wk = 0.0023753 k( 161) = ( 0.0000000 0.0000000 0.2313755), wk = 0.0023753 k( 162) = ( 0.0000000 0.0000000 0.2429443), wk = 0.0023753 k( 163) = ( 0.0000000 0.0000000 0.2545131), wk = 0.0023753 k( 164) = ( 0.0000000 0.0000000 0.2660819), wk = 0.0023753 k( 165) = ( 0.0000000 0.0000000 0.2776507), wk = 0.0023753 k( 166) = ( 0.0000000 0.0000000 0.2892194), wk = 0.0023753 k( 167) = ( 0.0000000 0.0000000 0.3007882), wk = 0.0023753 k( 168) = ( 0.0000000 0.0000000 0.3123570), wk = 0.0023753 k( 169) = ( 0.0000000 0.0000000 0.3239258), wk = 0.0023753 k( 170) = ( 0.0000000 0.0000000 0.3354945), wk = 0.0023753 k( 171) = ( 0.0000000 0.0000000 0.3470633), wk = 0.0023753 k( 172) = ( 0.0000000 0.0000000 0.3586321), wk = 0.0023753 k( 173) = ( 0.0000000 0.0000000 0.3702009), wk = 0.0023753 k( 174) = ( 0.0000000 0.0000000 0.3817696), wk = 0.0023753 k( 175) = ( 0.0000000 0.0000000 0.3933384), wk = 0.0023753 k( 176) = ( 0.0000000 0.0000000 0.4049072), wk = 0.0023753 k( 177) = ( 0.0000000 0.0000000 0.4164760), wk = 0.0023753 k( 178) = ( 0.0000000 0.0000000 0.4280447), wk = 0.0023753 k( 179) = ( 0.0000000 0.0000000 0.4396135), wk = 0.0023753 k( 180) = ( 0.0000000 0.0000000 0.4511823), wk = 0.0023753 k( 181) = ( 0.0000000 0.0000000 0.4627511), wk = 0.0023753 k( 182) = ( 0.0000000 0.0000000 0.4743199), wk = 0.0023753 k( 183) = ( 0.0000000 0.0000000 0.4858886), wk = 0.0023753 k( 184) = ( 0.0000000 0.0000000 0.4974574), wk = 0.0023753 k( 185) = ( 0.0000000 0.0000000 0.5090262), wk = 0.0023753 k( 186) = ( 0.0000000 0.0000000 0.5205950), wk = 0.0023753 k( 187) = ( 0.0000000 0.0000000 0.5321637), wk = 0.0023753 k( 188) = ( 0.0000000 0.0000000 0.5321637), wk = 0.0023753 k( 189) = ( 0.0100000 0.0057735 0.5321637), wk = 0.0023753 k( 190) = ( 0.0200000 0.0115470 0.5321637), wk = 0.0023753 k( 191) = ( 0.0300000 0.0173205 0.5321637), wk = 0.0023753 k( 192) = ( 0.0400000 0.0230940 0.5321637), wk = 0.0023753 k( 193) = ( 0.0500000 0.0288675 0.5321637), wk = 0.0023753 k( 194) = ( 0.0600000 0.0346410 0.5321637), wk = 0.0023753 k( 195) = ( 0.0700000 0.0404145 0.5321637), wk = 0.0023753 k( 196) = ( 0.0800000 0.0461880 0.5321637), wk = 0.0023753 k( 197) = ( 0.0900000 0.0519615 0.5321637), wk = 0.0023753 k( 198) = ( 0.1000000 0.0577350 0.5321637), wk = 0.0023753 k( 199) = ( 0.1100000 0.0635085 0.5321637), wk = 0.0023753 k( 200) = ( 0.1200000 0.0692820 0.5321637), wk = 0.0023753 k( 201) = ( 0.1300000 0.0750555 0.5321637), wk = 0.0023753 k( 202) = ( 0.1400000 0.0808290 0.5321637), wk = 0.0023753 k( 203) = ( 0.1500000 0.0866025 0.5321637), wk = 0.0023753 k( 204) = ( 0.1600000 0.0923760 0.5321637), wk = 0.0023753 k( 205) = ( 0.1700000 0.0981495 0.5321637), wk = 0.0023753 k( 206) = ( 0.1800000 0.1039230 0.5321637), wk = 0.0023753 k( 207) = ( 0.1900000 0.1096966 0.5321637), wk = 0.0023753 k( 208) = ( 0.2000000 0.1154701 0.5321637), wk = 0.0023753 k( 209) = ( 0.2100000 0.1212436 0.5321637), wk = 0.0023753 k( 210) = ( 0.2200000 0.1270171 0.5321637), wk = 0.0023753 k( 211) = ( 0.2300000 0.1327906 0.5321637), wk = 0.0023753 k( 212) = ( 0.2400000 0.1385641 0.5321637), wk = 0.0023753 k( 213) = ( 0.2500000 0.1443376 0.5321637), wk = 0.0023753 k( 214) = ( 0.2600000 0.1501111 0.5321637), wk = 0.0023753 k( 215) = ( 0.2700000 0.1558846 0.5321637), wk = 0.0023753 k( 216) = ( 0.2800000 0.1616581 0.5321637), wk = 0.0023753 k( 217) = ( 0.2900000 0.1674316 0.5321637), wk = 0.0023753 k( 218) = ( 0.3000000 0.1732051 0.5321637), wk = 0.0023753 k( 219) = ( 0.3100000 0.1789786 0.5321637), wk = 0.0023753 k( 220) = ( 0.3200000 0.1847521 0.5321637), wk = 0.0023753 k( 221) = ( 0.3300000 0.1905256 0.5321637), wk = 0.0023753 k( 222) = ( 0.3400000 0.1962991 0.5321637), wk = 0.0023753 k( 223) = ( 0.3500000 0.2020726 0.5321637), wk = 0.0023753 k( 224) = ( 0.3600000 0.2078461 0.5321637), wk = 0.0023753 k( 225) = ( 0.3700000 0.2136196 0.5321637), wk = 0.0023753 k( 226) = ( 0.3800000 0.2193931 0.5321637), wk = 0.0023753 k( 227) = ( 0.3900000 0.2251666 0.5321637), wk = 0.0023753 k( 228) = ( 0.4000000 0.2309401 0.5321637), wk = 0.0023753 k( 229) = ( 0.4100000 0.2367136 0.5321637), wk = 0.0023753 k( 230) = ( 0.4200000 0.2424871 0.5321637), wk = 0.0023753 k( 231) = ( 0.4300000 0.2482606 0.5321637), wk = 0.0023753 k( 232) = ( 0.4400000 0.2540341 0.5321637), wk = 0.0023753 k( 233) = ( 0.4500000 0.2598076 0.5321637), wk = 0.0023753 k( 234) = ( 0.4600000 0.2655811 0.5321637), wk = 0.0023753 k( 235) = ( 0.4700000 0.2713546 0.5321637), wk = 0.0023753 k( 236) = ( 0.4800000 0.2771281 0.5321637), wk = 0.0023753 k( 237) = ( 0.4900000 0.2829016 0.5321637), wk = 0.0023753 k( 238) = ( 0.5000000 0.2886751 0.5321637), wk = 0.0023753 k( 239) = ( 0.5000000 0.2886751 0.5321637), wk = 0.0023753 k( 240) = ( 0.4942529 0.2986294 0.5321637), wk = 0.0023753 k( 241) = ( 0.4885058 0.3085838 0.5321637), wk = 0.0023753 k( 242) = ( 0.4827586 0.3185381 0.5321637), wk = 0.0023753 k( 243) = ( 0.4770115 0.3284924 0.5321637), wk = 0.0023753 k( 244) = ( 0.4712644 0.3384467 0.5321637), wk = 0.0023753 k( 245) = ( 0.4655172 0.3484010 0.5321637), wk = 0.0023753 k( 246) = ( 0.4597701 0.3583553 0.5321637), wk = 0.0023753 k( 247) = ( 0.4540230 0.3683097 0.5321637), wk = 0.0023753 k( 248) = ( 0.4482759 0.3782640 0.5321637), wk = 0.0023753 k( 249) = ( 0.4425287 0.3882183 0.5321637), wk = 0.0023753 k( 250) = ( 0.4367816 0.3981726 0.5321637), wk = 0.0023753 k( 251) = ( 0.4310345 0.4081269 0.5321637), wk = 0.0023753 k( 252) = ( 0.4252874 0.4180812 0.5321637), wk = 0.0023753 k( 253) = ( 0.4195402 0.4280355 0.5321637), wk = 0.0023753 k( 254) = ( 0.4137931 0.4379899 0.5321637), wk = 0.0023753 k( 255) = ( 0.4080460 0.4479442 0.5321637), wk = 0.0023753 k( 256) = ( 0.4022988 0.4578985 0.5321637), wk = 0.0023753 k( 257) = ( 0.3965517 0.4678528 0.5321637), wk = 0.0023753 k( 258) = ( 0.3908046 0.4778071 0.5321637), wk = 0.0023753 k( 259) = ( 0.3850575 0.4877614 0.5321637), wk = 0.0023753 k( 260) = ( 0.3793103 0.4977157 0.5321637), wk = 0.0023753 k( 261) = ( 0.3735632 0.5076701 0.5321637), wk = 0.0023753 k( 262) = ( 0.3678161 0.5176244 0.5321637), wk = 0.0023753 k( 263) = ( 0.3620690 0.5275787 0.5321637), wk = 0.0023753 k( 264) = ( 0.3563218 0.5375330 0.5321637), wk = 0.0023753 k( 265) = ( 0.3505747 0.5474873 0.5321637), wk = 0.0023753 k( 266) = ( 0.3448276 0.5574416 0.5321637), wk = 0.0023753 k( 267) = ( 0.3390805 0.5673960 0.5321637), wk = 0.0023753 k( 268) = ( 0.3333333 0.5773503 0.5321637), wk = 0.0023753 k( 269) = ( 0.3333333 0.5773503 0.5321637), wk = 0.0023753 k( 270) = ( 0.3275862 0.5673960 0.5321637), wk = 0.0023753 k( 271) = ( 0.3218391 0.5574416 0.5321637), wk = 0.0023753 k( 272) = ( 0.3160920 0.5474873 0.5321637), wk = 0.0023753 k( 273) = ( 0.3103448 0.5375330 0.5321637), wk = 0.0023753 k( 274) = ( 0.3045977 0.5275787 0.5321637), wk = 0.0023753 k( 275) = ( 0.2988506 0.5176244 0.5321637), wk = 0.0023753 k( 276) = ( 0.2931034 0.5076701 0.5321637), wk = 0.0023753 k( 277) = ( 0.2873563 0.4977157 0.5321637), wk = 0.0023753 k( 278) = ( 0.2816092 0.4877614 0.5321637), wk = 0.0023753 k( 279) = ( 0.2758621 0.4778071 0.5321637), wk = 0.0023753 k( 280) = ( 0.2701149 0.4678528 0.5321637), wk = 0.0023753 k( 281) = ( 0.2643678 0.4578985 0.5321637), wk = 0.0023753 k( 282) = ( 0.2586207 0.4479442 0.5321637), wk = 0.0023753 k( 283) = ( 0.2528736 0.4379899 0.5321637), wk = 0.0023753 k( 284) = ( 0.2471264 0.4280355 0.5321637), wk = 0.0023753 k( 285) = ( 0.2413793 0.4180812 0.5321637), wk = 0.0023753 k( 286) = ( 0.2356322 0.4081269 0.5321637), wk = 0.0023753 k( 287) = ( 0.2298851 0.3981726 0.5321637), wk = 0.0023753 k( 288) = ( 0.2241379 0.3882183 0.5321637), wk = 0.0023753 k( 289) = ( 0.2183908 0.3782640 0.5321637), wk = 0.0023753 k( 290) = ( 0.2126437 0.3683097 0.5321637), wk = 0.0023753 k( 291) = ( 0.2068966 0.3583553 0.5321637), wk = 0.0023753 k( 292) = ( 0.2011494 0.3484010 0.5321637), wk = 0.0023753 k( 293) = ( 0.1954023 0.3384467 0.5321637), wk = 0.0023753 k( 294) = ( 0.1896552 0.3284924 0.5321637), wk = 0.0023753 k( 295) = ( 0.1839080 0.3185381 0.5321637), wk = 0.0023753 k( 296) = ( 0.1781609 0.3085838 0.5321637), wk = 0.0023753 k( 297) = ( 0.1724138 0.2986294 0.5321637), wk = 0.0023753 k( 298) = ( 0.1666667 0.2886751 0.5321637), wk = 0.0023753 k( 299) = ( 0.1609195 0.2787208 0.5321637), wk = 0.0023753 k( 300) = ( 0.1551724 0.2687665 0.5321637), wk = 0.0023753 k( 301) = ( 0.1494253 0.2588122 0.5321637), wk = 0.0023753 k( 302) = ( 0.1436782 0.2488579 0.5321637), wk = 0.0023753 k( 303) = ( 0.1379310 0.2389036 0.5321637), wk = 0.0023753 k( 304) = ( 0.1321839 0.2289492 0.5321637), wk = 0.0023753 k( 305) = ( 0.1264368 0.2189949 0.5321637), wk = 0.0023753 k( 306) = ( 0.1206897 0.2090406 0.5321637), wk = 0.0023753 k( 307) = ( 0.1149425 0.1990863 0.5321637), wk = 0.0023753 k( 308) = ( 0.1091954 0.1891320 0.5321637), wk = 0.0023753 k( 309) = ( 0.1034483 0.1791777 0.5321637), wk = 0.0023753 k( 310) = ( 0.0977012 0.1692234 0.5321637), wk = 0.0023753 k( 311) = ( 0.0919540 0.1592690 0.5321637), wk = 0.0023753 k( 312) = ( 0.0862069 0.1493147 0.5321637), wk = 0.0023753 k( 313) = ( 0.0804598 0.1393604 0.5321637), wk = 0.0023753 k( 314) = ( 0.0747126 0.1294061 0.5321637), wk = 0.0023753 k( 315) = ( 0.0689655 0.1194518 0.5321637), wk = 0.0023753 k( 316) = ( 0.0632184 0.1094975 0.5321637), wk = 0.0023753 k( 317) = ( 0.0574713 0.0995431 0.5321637), wk = 0.0023753 k( 318) = ( 0.0517241 0.0895888 0.5321637), wk = 0.0023753 k( 319) = ( 0.0459770 0.0796345 0.5321637), wk = 0.0023753 k( 320) = ( 0.0402299 0.0696802 0.5321637), wk = 0.0023753 k( 321) = ( 0.0344828 0.0597259 0.5321637), wk = 0.0023753 k( 322) = ( 0.0287356 0.0497716 0.5321637), wk = 0.0023753 k( 323) = ( 0.0229885 0.0398173 0.5321637), wk = 0.0023753 k( 324) = ( 0.0172414 0.0298629 0.5321637), wk = 0.0023753 k( 325) = ( 0.0114942 0.0199086 0.5321637), wk = 0.0023753 k( 326) = ( 0.0057471 0.0099543 0.5321637), wk = 0.0023753 k( 327) = ( 0.0000000 0.0000000 0.5321637), wk = 0.0023753 k( 328) = ( 0.5000000 0.2886751 0.5321637), wk = 0.0023753 k( 329) = ( 0.5000000 0.2886751 0.5205950), wk = 0.0023753 k( 330) = ( 0.5000000 0.2886751 0.5090262), wk = 0.0023753 k( 331) = ( 0.5000000 0.2886751 0.4974574), wk = 0.0023753 k( 332) = ( 0.5000000 0.2886751 0.4858886), wk = 0.0023753 k( 333) = ( 0.5000000 0.2886751 0.4743199), wk = 0.0023753 k( 334) = ( 0.5000000 0.2886751 0.4627511), wk = 0.0023753 k( 335) = ( 0.5000000 0.2886751 0.4511823), wk = 0.0023753 k( 336) = ( 0.5000000 0.2886751 0.4396135), wk = 0.0023753 k( 337) = ( 0.5000000 0.2886751 0.4280447), wk = 0.0023753 k( 338) = ( 0.5000000 0.2886751 0.4164760), wk = 0.0023753 k( 339) = ( 0.5000000 0.2886751 0.4049072), wk = 0.0023753 k( 340) = ( 0.5000000 0.2886751 0.3933384), wk = 0.0023753 k( 341) = ( 0.5000000 0.2886751 0.3817696), wk = 0.0023753 k( 342) = ( 0.5000000 0.2886751 0.3702009), wk = 0.0023753 k( 343) = ( 0.5000000 0.2886751 0.3586321), wk = 0.0023753 k( 344) = ( 0.5000000 0.2886751 0.3470633), wk = 0.0023753 k( 345) = ( 0.5000000 0.2886751 0.3354945), wk = 0.0023753 k( 346) = ( 0.5000000 0.2886751 0.3239258), wk = 0.0023753 k( 347) = ( 0.5000000 0.2886751 0.3123570), wk = 0.0023753 k( 348) = ( 0.5000000 0.2886751 0.3007882), wk = 0.0023753 k( 349) = ( 0.5000000 0.2886751 0.2892194), wk = 0.0023753 k( 350) = ( 0.5000000 0.2886751 0.2776507), wk = 0.0023753 k( 351) = ( 0.5000000 0.2886751 0.2660819), wk = 0.0023753 k( 352) = ( 0.5000000 0.2886751 0.2545131), wk = 0.0023753 k( 353) = ( 0.5000000 0.2886751 0.2429443), wk = 0.0023753 k( 354) = ( 0.5000000 0.2886751 0.2313755), wk = 0.0023753 k( 355) = ( 0.5000000 0.2886751 0.2198068), wk = 0.0023753 k( 356) = ( 0.5000000 0.2886751 0.2082380), wk = 0.0023753 k( 357) = ( 0.5000000 0.2886751 0.1966692), wk = 0.0023753 k( 358) = ( 0.5000000 0.2886751 0.1851004), wk = 0.0023753 k( 359) = ( 0.5000000 0.2886751 0.1735317), wk = 0.0023753 k( 360) = ( 0.5000000 0.2886751 0.1619629), wk = 0.0023753 k( 361) = ( 0.5000000 0.2886751 0.1503941), wk = 0.0023753 k( 362) = ( 0.5000000 0.2886751 0.1388253), wk = 0.0023753 k( 363) = ( 0.5000000 0.2886751 0.1272565), wk = 0.0023753 k( 364) = ( 0.5000000 0.2886751 0.1156878), wk = 0.0023753 k( 365) = ( 0.5000000 0.2886751 0.1041190), wk = 0.0023753 k( 366) = ( 0.5000000 0.2886751 0.0925502), wk = 0.0023753 k( 367) = ( 0.5000000 0.2886751 0.0809814), wk = 0.0023753 k( 368) = ( 0.5000000 0.2886751 0.0694127), wk = 0.0023753 k( 369) = ( 0.5000000 0.2886751 0.0578439), wk = 0.0023753 k( 370) = ( 0.5000000 0.2886751 0.0462751), wk = 0.0023753 k( 371) = ( 0.5000000 0.2886751 0.0347063), wk = 0.0023753 k( 372) = ( 0.5000000 0.2886751 0.0231376), wk = 0.0023753 k( 373) = ( 0.5000000 0.2886751 0.0115688), wk = 0.0023753 k( 374) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0023753 k( 375) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0023753 k( 376) = ( 0.3333333 0.5773503 0.0115688), wk = 0.0023753 k( 377) = ( 0.3333333 0.5773503 0.0231376), wk = 0.0023753 k( 378) = ( 0.3333333 0.5773503 0.0347063), wk = 0.0023753 k( 379) = ( 0.3333333 0.5773503 0.0462751), wk = 0.0023753 k( 380) = ( 0.3333333 0.5773503 0.0578439), wk = 0.0023753 k( 381) = ( 0.3333333 0.5773503 0.0694127), wk = 0.0023753 k( 382) = ( 0.3333333 0.5773503 0.0809814), wk = 0.0023753 k( 383) = ( 0.3333333 0.5773503 0.0925502), wk = 0.0023753 k( 384) = ( 0.3333333 0.5773503 0.1041190), wk = 0.0023753 k( 385) = ( 0.3333333 0.5773503 0.1156878), wk = 0.0023753 k( 386) = ( 0.3333333 0.5773503 0.1272565), wk = 0.0023753 k( 387) = ( 0.3333333 0.5773503 0.1388253), wk = 0.0023753 k( 388) = ( 0.3333333 0.5773503 0.1503941), wk = 0.0023753 k( 389) = ( 0.3333333 0.5773503 0.1619629), wk = 0.0023753 k( 390) = ( 0.3333333 0.5773503 0.1735317), wk = 0.0023753 k( 391) = ( 0.3333333 0.5773503 0.1851004), wk = 0.0023753 k( 392) = ( 0.3333333 0.5773503 0.1966692), wk = 0.0023753 k( 393) = ( 0.3333333 0.5773503 0.2082380), wk = 0.0023753 k( 394) = ( 0.3333333 0.5773503 0.2198068), wk = 0.0023753 k( 395) = ( 0.3333333 0.5773503 0.2313755), wk = 0.0023753 k( 396) = ( 0.3333333 0.5773503 0.2429443), wk = 0.0023753 k( 397) = ( 0.3333333 0.5773503 0.2545131), wk = 0.0023753 k( 398) = ( 0.3333333 0.5773503 0.2660819), wk = 0.0023753 k( 399) = ( 0.3333333 0.5773503 0.2776507), wk = 0.0023753 k( 400) = ( 0.3333333 0.5773503 0.2892194), wk = 0.0023753 k( 401) = ( 0.3333333 0.5773503 0.3007882), wk = 0.0023753 k( 402) = ( 0.3333333 0.5773503 0.3123570), wk = 0.0023753 k( 403) = ( 0.3333333 0.5773503 0.3239258), wk = 0.0023753 k( 404) = ( 0.3333333 0.5773503 0.3354945), wk = 0.0023753 k( 405) = ( 0.3333333 0.5773503 0.3470633), wk = 0.0023753 k( 406) = ( 0.3333333 0.5773503 0.3586321), wk = 0.0023753 k( 407) = ( 0.3333333 0.5773503 0.3702009), wk = 0.0023753 k( 408) = ( 0.3333333 0.5773503 0.3817696), wk = 0.0023753 k( 409) = ( 0.3333333 0.5773503 0.3933384), wk = 0.0023753 k( 410) = ( 0.3333333 0.5773503 0.4049072), wk = 0.0023753 k( 411) = ( 0.3333333 0.5773503 0.4164760), wk = 0.0023753 k( 412) = ( 0.3333333 0.5773503 0.4280447), wk = 0.0023753 k( 413) = ( 0.3333333 0.5773503 0.4396135), wk = 0.0023753 k( 414) = ( 0.3333333 0.5773503 0.4511823), wk = 0.0023753 k( 415) = ( 0.3333333 0.5773503 0.4627511), wk = 0.0023753 k( 416) = ( 0.3333333 0.5773503 0.4743199), wk = 0.0023753 k( 417) = ( 0.3333333 0.5773503 0.4858886), wk = 0.0023753 k( 418) = ( 0.3333333 0.5773503 0.4974574), wk = 0.0023753 k( 419) = ( 0.3333333 0.5773503 0.5090262), wk = 0.0023753 k( 420) = ( 0.3333333 0.5773503 0.5205950), wk = 0.0023753 k( 421) = ( 0.3333333 0.5773503 0.5321637), wk = 0.0023753 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 2) = ( 0.0100000 0.0000000 0.0000000), wk = 0.0023753 k( 3) = ( 0.0200000 0.0000000 0.0000000), wk = 0.0023753 k( 4) = ( 0.0300000 0.0000000 -0.0000000), wk = 0.0023753 k( 5) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0023753 k( 6) = ( 0.0500000 -0.0000000 0.0000000), wk = 0.0023753 k( 7) = ( 0.0600000 0.0000000 -0.0000000), wk = 0.0023753 k( 8) = ( 0.0700000 0.0000000 -0.0000000), wk = 0.0023753 k( 9) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0023753 k( 10) = ( 0.0900000 -0.0000000 0.0000000), wk = 0.0023753 k( 11) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0023753 k( 12) = ( 0.1100000 -0.0000000 0.0000000), wk = 0.0023753 k( 13) = ( 0.1200000 0.0000000 -0.0000000), wk = 0.0023753 k( 14) = ( 0.1300000 0.0000000 0.0000000), wk = 0.0023753 k( 15) = ( 0.1400000 0.0000000 -0.0000000), wk = 0.0023753 k( 16) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0023753 k( 17) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0023753 k( 18) = ( 0.1700000 -0.0000000 0.0000000), wk = 0.0023753 k( 19) = ( 0.1800000 -0.0000000 0.0000000), wk = 0.0023753 k( 20) = ( 0.1900000 -0.0000000 0.0000000), wk = 0.0023753 k( 21) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0023753 k( 22) = ( 0.2100000 0.0000000 -0.0000000), wk = 0.0023753 k( 23) = ( 0.2200000 -0.0000000 0.0000000), wk = 0.0023753 k( 24) = ( 0.2300000 0.0000000 0.0000000), wk = 0.0023753 k( 25) = ( 0.2400000 0.0000000 -0.0000000), wk = 0.0023753 k( 26) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0023753 k( 27) = ( 0.2600000 0.0000000 0.0000000), wk = 0.0023753 k( 28) = ( 0.2700000 0.0000000 -0.0000000), wk = 0.0023753 k( 29) = ( 0.2800000 0.0000000 -0.0000000), wk = 0.0023753 k( 30) = ( 0.2900000 -0.0000000 -0.0000000), wk = 0.0023753 k( 31) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0023753 k( 32) = ( 0.3100000 -0.0000000 -0.0000000), wk = 0.0023753 k( 33) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0023753 k( 34) = ( 0.3300000 -0.0000000 -0.0000000), wk = 0.0023753 k( 35) = ( 0.3400000 -0.0000000 0.0000000), wk = 0.0023753 k( 36) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0023753 k( 37) = ( 0.3600000 -0.0000000 0.0000000), wk = 0.0023753 k( 38) = ( 0.3700000 -0.0000000 -0.0000000), wk = 0.0023753 k( 39) = ( 0.3800000 -0.0000000 0.0000000), wk = 0.0023753 k( 40) = ( 0.3900000 -0.0000000 -0.0000000), wk = 0.0023753 k( 41) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0023753 k( 42) = ( 0.4100000 -0.0000000 0.0000000), wk = 0.0023753 k( 43) = ( 0.4200000 0.0000000 -0.0000000), wk = 0.0023753 k( 44) = ( 0.4300000 -0.0000000 -0.0000000), wk = 0.0023753 k( 45) = ( 0.4400000 -0.0000000 0.0000000), wk = 0.0023753 k( 46) = ( 0.4500000 0.0000000 -0.0000000), wk = 0.0023753 k( 47) = ( 0.4600000 0.0000000 0.0000000), wk = 0.0023753 k( 48) = ( 0.4700000 -0.0000000 -0.0000000), wk = 0.0023753 k( 49) = ( 0.4800000 0.0000000 -0.0000000), wk = 0.0023753 k( 50) = ( 0.4900000 -0.0000000 -0.0000000), wk = 0.0023753 k( 51) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0023753 k( 52) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0023753 k( 53) = ( 0.4942529 0.0114943 -0.0000000), wk = 0.0023753 k( 54) = ( 0.4885058 0.0229885 -0.0000000), wk = 0.0023753 k( 55) = ( 0.4827586 0.0344828 0.0000000), wk = 0.0023753 k( 56) = ( 0.4770115 0.0459770 -0.0000000), wk = 0.0023753 k( 57) = ( 0.4712644 0.0574713 0.0000000), wk = 0.0023753 k( 58) = ( 0.4655172 0.0689655 -0.0000000), wk = 0.0023753 k( 59) = ( 0.4597701 0.0804598 0.0000000), wk = 0.0023753 k( 60) = ( 0.4540230 0.0919540 -0.0000000), wk = 0.0023753 k( 61) = ( 0.4482759 0.1034483 0.0000000), wk = 0.0023753 k( 62) = ( 0.4425287 0.1149425 0.0000000), wk = 0.0023753 k( 63) = ( 0.4367816 0.1264368 -0.0000000), wk = 0.0023753 k( 64) = ( 0.4310345 0.1379310 0.0000000), wk = 0.0023753 k( 65) = ( 0.4252874 0.1494253 0.0000000), wk = 0.0023753 k( 66) = ( 0.4195402 0.1609195 0.0000000), wk = 0.0023753 k( 67) = ( 0.4137931 0.1724138 0.0000000), wk = 0.0023753 k( 68) = ( 0.4080460 0.1839080 -0.0000000), wk = 0.0023753 k( 69) = ( 0.4022988 0.1954023 -0.0000000), wk = 0.0023753 k( 70) = ( 0.3965517 0.2068965 0.0000000), wk = 0.0023753 k( 71) = ( 0.3908046 0.2183908 -0.0000000), wk = 0.0023753 k( 72) = ( 0.3850575 0.2298851 0.0000000), wk = 0.0023753 k( 73) = ( 0.3793103 0.2413793 0.0000000), wk = 0.0023753 k( 74) = ( 0.3735632 0.2528736 -0.0000000), wk = 0.0023753 k( 75) = ( 0.3678161 0.2643678 -0.0000000), wk = 0.0023753 k( 76) = ( 0.3620690 0.2758621 0.0000000), wk = 0.0023753 k( 77) = ( 0.3563218 0.2873563 -0.0000000), wk = 0.0023753 k( 78) = ( 0.3505747 0.2988506 0.0000000), wk = 0.0023753 k( 79) = ( 0.3448276 0.3103448 -0.0000000), wk = 0.0023753 k( 80) = ( 0.3390805 0.3218391 0.0000000), wk = 0.0023753 k( 81) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0023753 k( 82) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0023753 k( 83) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0023753 k( 84) = ( 0.3218391 0.3218391 0.0000000), wk = 0.0023753 k( 85) = ( 0.3160920 0.3160919 -0.0000000), wk = 0.0023753 k( 86) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0023753 k( 87) = ( 0.3045977 0.3045977 0.0000000), wk = 0.0023753 k( 88) = ( 0.2988506 0.2988506 0.0000000), wk = 0.0023753 k( 89) = ( 0.2931034 0.2931035 0.0000000), wk = 0.0023753 k( 90) = ( 0.2873563 0.2873563 -0.0000000), wk = 0.0023753 k( 91) = ( 0.2816092 0.2816092 -0.0000000), wk = 0.0023753 k( 92) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0023753 k( 93) = ( 0.2701149 0.2701149 0.0000000), wk = 0.0023753 k( 94) = ( 0.2643678 0.2643678 -0.0000000), wk = 0.0023753 k( 95) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0023753 k( 96) = ( 0.2528736 0.2528736 -0.0000000), wk = 0.0023753 k( 97) = ( 0.2471264 0.2471264 0.0000000), wk = 0.0023753 k( 98) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0023753 k( 99) = ( 0.2356322 0.2356322 0.0000000), wk = 0.0023753 k( 100) = ( 0.2298851 0.2298851 -0.0000000), wk = 0.0023753 k( 101) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0023753 k( 102) = ( 0.2183908 0.2183908 0.0000000), wk = 0.0023753 k( 103) = ( 0.2126437 0.2126437 0.0000000), wk = 0.0023753 k( 104) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0023753 k( 105) = ( 0.2011494 0.2011494 0.0000000), wk = 0.0023753 k( 106) = ( 0.1954023 0.1954023 0.0000000), wk = 0.0023753 k( 107) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0023753 k( 108) = ( 0.1839080 0.1839080 -0.0000000), wk = 0.0023753 k( 109) = ( 0.1781609 0.1781609 0.0000000), wk = 0.0023753 k( 110) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0023753 k( 111) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0023753 k( 112) = ( 0.1609195 0.1609195 0.0000000), wk = 0.0023753 k( 113) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0023753 k( 114) = ( 0.1494253 0.1494253 -0.0000000), wk = 0.0023753 k( 115) = ( 0.1436782 0.1436782 -0.0000000), wk = 0.0023753 k( 116) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0023753 k( 117) = ( 0.1321839 0.1321839 -0.0000000), wk = 0.0023753 k( 118) = ( 0.1264368 0.1264368 -0.0000000), wk = 0.0023753 k( 119) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0023753 k( 120) = ( 0.1149425 0.1149425 -0.0000000), wk = 0.0023753 k( 121) = ( 0.1091954 0.1091954 0.0000000), wk = 0.0023753 k( 122) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0023753 k( 123) = ( 0.0977012 0.0977011 0.0000000), wk = 0.0023753 k( 124) = ( 0.0919540 0.0919540 0.0000000), wk = 0.0023753 k( 125) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0023753 k( 126) = ( 0.0804598 0.0804598 0.0000000), wk = 0.0023753 k( 127) = ( 0.0747126 0.0747126 0.0000000), wk = 0.0023753 k( 128) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0023753 k( 129) = ( 0.0632184 0.0632184 -0.0000000), wk = 0.0023753 k( 130) = ( 0.0574713 0.0574713 -0.0000000), wk = 0.0023753 k( 131) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0023753 k( 132) = ( 0.0459770 0.0459770 0.0000000), wk = 0.0023753 k( 133) = ( 0.0402299 0.0402299 0.0000000), wk = 0.0023753 k( 134) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0023753 k( 135) = ( 0.0287356 0.0287356 -0.0000000), wk = 0.0023753 k( 136) = ( 0.0229885 0.0229885 -0.0000000), wk = 0.0023753 k( 137) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0023753 k( 138) = ( 0.0114942 0.0114942 0.0000000), wk = 0.0023753 k( 139) = ( 0.0057471 0.0057471 0.0000000), wk = 0.0023753 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 142) = ( 0.0000000 0.0000000 0.0108696), wk = 0.0023753 k( 143) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0023753 k( 144) = ( 0.0000000 0.0000000 0.0326087), wk = 0.0023753 k( 145) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0023753 k( 146) = ( 0.0000000 0.0000000 0.0543478), wk = 0.0023753 k( 147) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0023753 k( 148) = ( 0.0000000 0.0000000 0.0760870), wk = 0.0023753 k( 149) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0023753 k( 150) = ( 0.0000000 0.0000000 0.0978261), wk = 0.0023753 k( 151) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0023753 k( 152) = ( 0.0000000 0.0000000 0.1195652), wk = 0.0023753 k( 153) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0023753 k( 154) = ( 0.0000000 0.0000000 0.1413043), wk = 0.0023753 k( 155) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0023753 k( 156) = ( 0.0000000 0.0000000 0.1630435), wk = 0.0023753 k( 157) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0023753 k( 158) = ( 0.0000000 0.0000000 0.1847826), wk = 0.0023753 k( 159) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0023753 k( 160) = ( 0.0000000 0.0000000 0.2065217), wk = 0.0023753 k( 161) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0023753 k( 162) = ( 0.0000000 0.0000000 0.2282609), wk = 0.0023753 k( 163) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0023753 k( 164) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0023753 k( 165) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0023753 k( 166) = ( 0.0000000 0.0000000 0.2717391), wk = 0.0023753 k( 167) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0023753 k( 168) = ( 0.0000000 0.0000000 0.2934783), wk = 0.0023753 k( 169) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0023753 k( 170) = ( 0.0000000 0.0000000 0.3152174), wk = 0.0023753 k( 171) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0023753 k( 172) = ( 0.0000000 0.0000000 0.3369565), wk = 0.0023753 k( 173) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0023753 k( 174) = ( 0.0000000 0.0000000 0.3586956), wk = 0.0023753 k( 175) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0023753 k( 176) = ( 0.0000000 0.0000000 0.3804348), wk = 0.0023753 k( 177) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0023753 k( 178) = ( 0.0000000 0.0000000 0.4021739), wk = 0.0023753 k( 179) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0023753 k( 180) = ( 0.0000000 0.0000000 0.4239130), wk = 0.0023753 k( 181) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0023753 k( 182) = ( 0.0000000 0.0000000 0.4456522), wk = 0.0023753 k( 183) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0023753 k( 184) = ( 0.0000000 0.0000000 0.4673913), wk = 0.0023753 k( 185) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0023753 k( 186) = ( 0.0000000 0.0000000 0.4891304), wk = 0.0023753 k( 187) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023753 k( 188) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023753 k( 189) = ( 0.0100000 0.0000000 0.5000000), wk = 0.0023753 k( 190) = ( 0.0200000 0.0000000 0.5000000), wk = 0.0023753 k( 191) = ( 0.0300000 0.0000000 0.5000000), wk = 0.0023753 k( 192) = ( 0.0400000 0.0000000 0.5000000), wk = 0.0023753 k( 193) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0023753 k( 194) = ( 0.0600000 0.0000000 0.5000000), wk = 0.0023753 k( 195) = ( 0.0700000 0.0000000 0.5000000), wk = 0.0023753 k( 196) = ( 0.0800000 0.0000000 0.5000000), wk = 0.0023753 k( 197) = ( 0.0900000 -0.0000000 0.5000000), wk = 0.0023753 k( 198) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0023753 k( 199) = ( 0.1100000 -0.0000000 0.5000000), wk = 0.0023753 k( 200) = ( 0.1200000 0.0000000 0.5000000), wk = 0.0023753 k( 201) = ( 0.1300000 0.0000000 0.5000000), wk = 0.0023753 k( 202) = ( 0.1400000 0.0000000 0.5000000), wk = 0.0023753 k( 203) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0023753 k( 204) = ( 0.1600000 0.0000000 0.5000000), wk = 0.0023753 k( 205) = ( 0.1700000 -0.0000000 0.5000000), wk = 0.0023753 k( 206) = ( 0.1800000 -0.0000000 0.5000000), wk = 0.0023753 k( 207) = ( 0.1900000 -0.0000000 0.5000000), wk = 0.0023753 k( 208) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0023753 k( 209) = ( 0.2100000 0.0000000 0.5000000), wk = 0.0023753 k( 210) = ( 0.2200000 -0.0000000 0.5000000), wk = 0.0023753 k( 211) = ( 0.2300000 0.0000000 0.5000000), wk = 0.0023753 k( 212) = ( 0.2400000 0.0000000 0.5000000), wk = 0.0023753 k( 213) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0023753 k( 214) = ( 0.2600000 0.0000000 0.5000000), wk = 0.0023753 k( 215) = ( 0.2700000 0.0000000 0.5000000), wk = 0.0023753 k( 216) = ( 0.2800000 0.0000000 0.5000000), wk = 0.0023753 k( 217) = ( 0.2900000 -0.0000000 0.5000000), wk = 0.0023753 k( 218) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0023753 k( 219) = ( 0.3100000 -0.0000000 0.5000000), wk = 0.0023753 k( 220) = ( 0.3200000 0.0000000 0.5000000), wk = 0.0023753 k( 221) = ( 0.3300000 -0.0000000 0.5000000), wk = 0.0023753 k( 222) = ( 0.3400000 -0.0000000 0.5000000), wk = 0.0023753 k( 223) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0023753 k( 224) = ( 0.3600000 -0.0000000 0.5000000), wk = 0.0023753 k( 225) = ( 0.3700000 -0.0000000 0.5000000), wk = 0.0023753 k( 226) = ( 0.3800000 -0.0000000 0.5000000), wk = 0.0023753 k( 227) = ( 0.3900000 -0.0000000 0.5000000), wk = 0.0023753 k( 228) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0023753 k( 229) = ( 0.4100000 -0.0000000 0.5000000), wk = 0.0023753 k( 230) = ( 0.4200000 0.0000000 0.5000000), wk = 0.0023753 k( 231) = ( 0.4300000 -0.0000000 0.5000000), wk = 0.0023753 k( 232) = ( 0.4400000 -0.0000000 0.5000000), wk = 0.0023753 k( 233) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0023753 k( 234) = ( 0.4600000 0.0000000 0.5000000), wk = 0.0023753 k( 235) = ( 0.4700000 -0.0000000 0.5000000), wk = 0.0023753 k( 236) = ( 0.4800000 0.0000000 0.5000000), wk = 0.0023753 k( 237) = ( 0.4900000 -0.0000000 0.5000000), wk = 0.0023753 k( 238) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023753 k( 239) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023753 k( 240) = ( 0.4942529 0.0114943 0.5000000), wk = 0.0023753 k( 241) = ( 0.4885058 0.0229885 0.5000000), wk = 0.0023753 k( 242) = ( 0.4827586 0.0344828 0.5000000), wk = 0.0023753 k( 243) = ( 0.4770115 0.0459770 0.5000000), wk = 0.0023753 k( 244) = ( 0.4712644 0.0574713 0.5000000), wk = 0.0023753 k( 245) = ( 0.4655172 0.0689655 0.5000000), wk = 0.0023753 k( 246) = ( 0.4597701 0.0804598 0.5000000), wk = 0.0023753 k( 247) = ( 0.4540230 0.0919540 0.5000000), wk = 0.0023753 k( 248) = ( 0.4482759 0.1034483 0.5000000), wk = 0.0023753 k( 249) = ( 0.4425287 0.1149425 0.5000000), wk = 0.0023753 k( 250) = ( 0.4367816 0.1264368 0.5000000), wk = 0.0023753 k( 251) = ( 0.4310345 0.1379310 0.5000000), wk = 0.0023753 k( 252) = ( 0.4252874 0.1494253 0.5000000), wk = 0.0023753 k( 253) = ( 0.4195402 0.1609195 0.5000000), wk = 0.0023753 k( 254) = ( 0.4137931 0.1724138 0.5000000), wk = 0.0023753 k( 255) = ( 0.4080460 0.1839080 0.5000000), wk = 0.0023753 k( 256) = ( 0.4022988 0.1954023 0.5000000), wk = 0.0023753 k( 257) = ( 0.3965517 0.2068965 0.5000000), wk = 0.0023753 k( 258) = ( 0.3908046 0.2183908 0.5000000), wk = 0.0023753 k( 259) = ( 0.3850575 0.2298851 0.5000000), wk = 0.0023753 k( 260) = ( 0.3793103 0.2413793 0.5000000), wk = 0.0023753 k( 261) = ( 0.3735632 0.2528736 0.5000000), wk = 0.0023753 k( 262) = ( 0.3678161 0.2643678 0.5000000), wk = 0.0023753 k( 263) = ( 0.3620690 0.2758621 0.5000000), wk = 0.0023753 k( 264) = ( 0.3563218 0.2873563 0.5000000), wk = 0.0023753 k( 265) = ( 0.3505747 0.2988506 0.5000000), wk = 0.0023753 k( 266) = ( 0.3448276 0.3103448 0.5000000), wk = 0.0023753 k( 267) = ( 0.3390805 0.3218391 0.5000000), wk = 0.0023753 k( 268) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023753 k( 269) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023753 k( 270) = ( 0.3275862 0.3275862 0.5000000), wk = 0.0023753 k( 271) = ( 0.3218391 0.3218391 0.5000000), wk = 0.0023753 k( 272) = ( 0.3160920 0.3160919 0.5000000), wk = 0.0023753 k( 273) = ( 0.3103448 0.3103448 0.5000000), wk = 0.0023753 k( 274) = ( 0.3045977 0.3045977 0.5000000), wk = 0.0023753 k( 275) = ( 0.2988506 0.2988506 0.5000000), wk = 0.0023753 k( 276) = ( 0.2931034 0.2931035 0.5000000), wk = 0.0023753 k( 277) = ( 0.2873563 0.2873563 0.5000000), wk = 0.0023753 k( 278) = ( 0.2816092 0.2816092 0.5000000), wk = 0.0023753 k( 279) = ( 0.2758621 0.2758621 0.5000000), wk = 0.0023753 k( 280) = ( 0.2701149 0.2701149 0.5000000), wk = 0.0023753 k( 281) = ( 0.2643678 0.2643678 0.5000000), wk = 0.0023753 k( 282) = ( 0.2586207 0.2586207 0.5000000), wk = 0.0023753 k( 283) = ( 0.2528736 0.2528736 0.5000000), wk = 0.0023753 k( 284) = ( 0.2471264 0.2471264 0.5000000), wk = 0.0023753 k( 285) = ( 0.2413793 0.2413793 0.5000000), wk = 0.0023753 k( 286) = ( 0.2356322 0.2356322 0.5000000), wk = 0.0023753 k( 287) = ( 0.2298851 0.2298851 0.5000000), wk = 0.0023753 k( 288) = ( 0.2241379 0.2241379 0.5000000), wk = 0.0023753 k( 289) = ( 0.2183908 0.2183908 0.5000000), wk = 0.0023753 k( 290) = ( 0.2126437 0.2126437 0.5000000), wk = 0.0023753 k( 291) = ( 0.2068966 0.2068966 0.5000000), wk = 0.0023753 k( 292) = ( 0.2011494 0.2011494 0.5000000), wk = 0.0023753 k( 293) = ( 0.1954023 0.1954023 0.5000000), wk = 0.0023753 k( 294) = ( 0.1896552 0.1896552 0.5000000), wk = 0.0023753 k( 295) = ( 0.1839080 0.1839080 0.5000000), wk = 0.0023753 k( 296) = ( 0.1781609 0.1781609 0.5000000), wk = 0.0023753 k( 297) = ( 0.1724138 0.1724138 0.5000000), wk = 0.0023753 k( 298) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0023753 k( 299) = ( 0.1609195 0.1609195 0.5000000), wk = 0.0023753 k( 300) = ( 0.1551724 0.1551724 0.5000000), wk = 0.0023753 k( 301) = ( 0.1494253 0.1494253 0.5000000), wk = 0.0023753 k( 302) = ( 0.1436782 0.1436782 0.5000000), wk = 0.0023753 k( 303) = ( 0.1379310 0.1379310 0.5000000), wk = 0.0023753 k( 304) = ( 0.1321839 0.1321839 0.5000000), wk = 0.0023753 k( 305) = ( 0.1264368 0.1264368 0.5000000), wk = 0.0023753 k( 306) = ( 0.1206897 0.1206897 0.5000000), wk = 0.0023753 k( 307) = ( 0.1149425 0.1149425 0.5000000), wk = 0.0023753 k( 308) = ( 0.1091954 0.1091954 0.5000000), wk = 0.0023753 k( 309) = ( 0.1034483 0.1034483 0.5000000), wk = 0.0023753 k( 310) = ( 0.0977012 0.0977011 0.5000000), wk = 0.0023753 k( 311) = ( 0.0919540 0.0919540 0.5000000), wk = 0.0023753 k( 312) = ( 0.0862069 0.0862069 0.5000000), wk = 0.0023753 k( 313) = ( 0.0804598 0.0804598 0.5000000), wk = 0.0023753 k( 314) = ( 0.0747126 0.0747126 0.5000000), wk = 0.0023753 k( 315) = ( 0.0689655 0.0689655 0.5000000), wk = 0.0023753 k( 316) = ( 0.0632184 0.0632184 0.5000000), wk = 0.0023753 k( 317) = ( 0.0574713 0.0574713 0.5000000), wk = 0.0023753 k( 318) = ( 0.0517241 0.0517241 0.5000000), wk = 0.0023753 k( 319) = ( 0.0459770 0.0459770 0.5000000), wk = 0.0023753 k( 320) = ( 0.0402299 0.0402299 0.5000000), wk = 0.0023753 k( 321) = ( 0.0344828 0.0344828 0.5000000), wk = 0.0023753 k( 322) = ( 0.0287356 0.0287356 0.5000000), wk = 0.0023753 k( 323) = ( 0.0229885 0.0229885 0.5000000), wk = 0.0023753 k( 324) = ( 0.0172414 0.0172414 0.5000000), wk = 0.0023753 k( 325) = ( 0.0114942 0.0114942 0.5000000), wk = 0.0023753 k( 326) = ( 0.0057471 0.0057471 0.5000000), wk = 0.0023753 k( 327) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0023753 k( 328) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023753 k( 329) = ( 0.5000000 -0.0000000 0.4891304), wk = 0.0023753 k( 330) = ( 0.5000000 -0.0000000 0.4782609), wk = 0.0023753 k( 331) = ( 0.5000000 -0.0000000 0.4673913), wk = 0.0023753 k( 332) = ( 0.5000000 -0.0000000 0.4565217), wk = 0.0023753 k( 333) = ( 0.5000000 -0.0000000 0.4456522), wk = 0.0023753 k( 334) = ( 0.5000000 -0.0000000 0.4347826), wk = 0.0023753 k( 335) = ( 0.5000000 -0.0000000 0.4239130), wk = 0.0023753 k( 336) = ( 0.5000000 -0.0000000 0.4130435), wk = 0.0023753 k( 337) = ( 0.5000000 -0.0000000 0.4021739), wk = 0.0023753 k( 338) = ( 0.5000000 -0.0000000 0.3913044), wk = 0.0023753 k( 339) = ( 0.5000000 -0.0000000 0.3804348), wk = 0.0023753 k( 340) = ( 0.5000000 -0.0000000 0.3695652), wk = 0.0023753 k( 341) = ( 0.5000000 -0.0000000 0.3586956), wk = 0.0023753 k( 342) = ( 0.5000000 -0.0000000 0.3478261), wk = 0.0023753 k( 343) = ( 0.5000000 -0.0000000 0.3369565), wk = 0.0023753 k( 344) = ( 0.5000000 -0.0000000 0.3260870), wk = 0.0023753 k( 345) = ( 0.5000000 -0.0000000 0.3152174), wk = 0.0023753 k( 346) = ( 0.5000000 -0.0000000 0.3043478), wk = 0.0023753 k( 347) = ( 0.5000000 -0.0000000 0.2934783), wk = 0.0023753 k( 348) = ( 0.5000000 -0.0000000 0.2826087), wk = 0.0023753 k( 349) = ( 0.5000000 -0.0000000 0.2717391), wk = 0.0023753 k( 350) = ( 0.5000000 -0.0000000 0.2608696), wk = 0.0023753 k( 351) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0023753 k( 352) = ( 0.5000000 -0.0000000 0.2391304), wk = 0.0023753 k( 353) = ( 0.5000000 -0.0000000 0.2282609), wk = 0.0023753 k( 354) = ( 0.5000000 -0.0000000 0.2173913), wk = 0.0023753 k( 355) = ( 0.5000000 -0.0000000 0.2065217), wk = 0.0023753 k( 356) = ( 0.5000000 -0.0000000 0.1956522), wk = 0.0023753 k( 357) = ( 0.5000000 -0.0000000 0.1847826), wk = 0.0023753 k( 358) = ( 0.5000000 -0.0000000 0.1739130), wk = 0.0023753 k( 359) = ( 0.5000000 -0.0000000 0.1630435), wk = 0.0023753 k( 360) = ( 0.5000000 -0.0000000 0.1521739), wk = 0.0023753 k( 361) = ( 0.5000000 -0.0000000 0.1413043), wk = 0.0023753 k( 362) = ( 0.5000000 -0.0000000 0.1304348), wk = 0.0023753 k( 363) = ( 0.5000000 -0.0000000 0.1195652), wk = 0.0023753 k( 364) = ( 0.5000000 -0.0000000 0.1086957), wk = 0.0023753 k( 365) = ( 0.5000000 -0.0000000 0.0978261), wk = 0.0023753 k( 366) = ( 0.5000000 -0.0000000 0.0869565), wk = 0.0023753 k( 367) = ( 0.5000000 -0.0000000 0.0760870), wk = 0.0023753 k( 368) = ( 0.5000000 -0.0000000 0.0652174), wk = 0.0023753 k( 369) = ( 0.5000000 -0.0000000 0.0543478), wk = 0.0023753 k( 370) = ( 0.5000000 -0.0000000 0.0434783), wk = 0.0023753 k( 371) = ( 0.5000000 -0.0000000 0.0326087), wk = 0.0023753 k( 372) = ( 0.5000000 -0.0000000 0.0217391), wk = 0.0023753 k( 373) = ( 0.5000000 -0.0000000 0.0108696), wk = 0.0023753 k( 374) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0023753 k( 375) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0023753 k( 376) = ( 0.3333333 0.3333333 0.0108696), wk = 0.0023753 k( 377) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0023753 k( 378) = ( 0.3333333 0.3333333 0.0326087), wk = 0.0023753 k( 379) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0023753 k( 380) = ( 0.3333333 0.3333333 0.0543478), wk = 0.0023753 k( 381) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0023753 k( 382) = ( 0.3333333 0.3333333 0.0760870), wk = 0.0023753 k( 383) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0023753 k( 384) = ( 0.3333333 0.3333333 0.0978261), wk = 0.0023753 k( 385) = ( 0.3333333 0.3333333 0.1086956), wk = 0.0023753 k( 386) = ( 0.3333333 0.3333333 0.1195652), wk = 0.0023753 k( 387) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0023753 k( 388) = ( 0.3333333 0.3333333 0.1413043), wk = 0.0023753 k( 389) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0023753 k( 390) = ( 0.3333333 0.3333333 0.1630435), wk = 0.0023753 k( 391) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0023753 k( 392) = ( 0.3333333 0.3333333 0.1847826), wk = 0.0023753 k( 393) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0023753 k( 394) = ( 0.3333333 0.3333333 0.2065217), wk = 0.0023753 k( 395) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0023753 k( 396) = ( 0.3333333 0.3333333 0.2282609), wk = 0.0023753 k( 397) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0023753 k( 398) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0023753 k( 399) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0023753 k( 400) = ( 0.3333333 0.3333333 0.2717391), wk = 0.0023753 k( 401) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0023753 k( 402) = ( 0.3333333 0.3333333 0.2934783), wk = 0.0023753 k( 403) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0023753 k( 404) = ( 0.3333333 0.3333333 0.3152174), wk = 0.0023753 k( 405) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0023753 k( 406) = ( 0.3333333 0.3333333 0.3369565), wk = 0.0023753 k( 407) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0023753 k( 408) = ( 0.3333333 0.3333333 0.3586956), wk = 0.0023753 k( 409) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0023753 k( 410) = ( 0.3333333 0.3333333 0.3804348), wk = 0.0023753 k( 411) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0023753 k( 412) = ( 0.3333333 0.3333333 0.4021739), wk = 0.0023753 k( 413) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0023753 k( 414) = ( 0.3333333 0.3333333 0.4239130), wk = 0.0023753 k( 415) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0023753 k( 416) = ( 0.3333333 0.3333333 0.4456522), wk = 0.0023753 k( 417) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0023753 k( 418) = ( 0.3333333 0.3333333 0.4673913), wk = 0.0023753 k( 419) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0023753 k( 420) = ( 0.3333333 0.3333333 0.4891304), wk = 0.0023753 k( 421) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0023753 Dense grid: 37301 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 192, 26) NL pseudopotentials 0.09 Mb ( 96, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 778) G-vector shells 0.00 Mb ( 403) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 192, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 62, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./LiNiN.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 49.6 secs Computing kpt #: 2 total cpu time spent up to now is 50.2 secs Computing kpt #: 3 total cpu time spent up to now is 50.8 secs Computing kpt #: 4 total cpu time spent up to now is 51.3 secs Computing kpt #: 5 total cpu time spent up to now is 51.9 secs Computing kpt #: 6 total cpu time spent up to now is 52.4 secs Computing kpt #: 7 total cpu time spent up to now is 53.1 secs Computing kpt #: 8 total cpu time spent up to now is 53.8 secs Computing kpt #: 9 total cpu time spent up to now is 54.3 secs Computing kpt #: 10 total cpu time spent up to now is 54.9 secs Computing kpt #: 11 total cpu time spent up to now is 55.4 secs Computing kpt #: 12 total cpu time spent up to now is 56.0 secs Computing kpt #: 13 total cpu time spent up to now is 56.5 secs Computing kpt #: 14 total cpu time spent up to now is 57.0 secs Computing kpt #: 15 total cpu time spent up to now is 57.5 secs Computing kpt #: 16 total cpu time spent up to now is 58.0 secs Computing kpt #: 17 total cpu time spent up to now is 58.5 secs Computing kpt #: 18 total cpu time spent up to now is 59.0 secs Computing kpt #: 19 total cpu time spent up to now is 59.5 secs Computing kpt #: 20 total cpu time spent up to now is 60.0 secs Computing kpt #: 21 total cpu time spent up to now is 60.5 secs Computing kpt #: 22 total cpu time spent up to now is 60.9 secs Computing kpt #: 23 total cpu time spent up to now is 61.4 secs Computing kpt #: 24 total cpu time spent up to now is 61.9 secs Computing kpt #: 25 total cpu time spent up to now is 62.3 secs Computing kpt #: 26 total cpu time spent up to now is 63.0 secs Computing kpt #: 27 total cpu time spent up to now is 63.8 secs Computing kpt #: 28 total cpu time spent up to now is 64.7 secs Computing kpt #: 29 total cpu time spent up to now is 65.6 secs Computing kpt #: 30 total cpu time spent up to now is 66.5 secs Computing kpt #: 31 total cpu time spent up to now is 67.6 secs Computing kpt #: 32 total cpu time spent up to now is 68.4 secs Computing kpt #: 33 total cpu time spent up to now is 69.2 secs Computing kpt #: 34 total cpu time spent up to now is 69.7 secs Computing kpt #: 35 total cpu time spent up to now is 70.1 secs Computing kpt #: 36 total cpu time spent up to now is 70.6 secs Computing kpt #: 37 total cpu time spent up to now is 71.1 secs Computing kpt #: 38 total cpu time spent up to now is 71.6 secs Computing kpt #: 39 total cpu time spent up to now is 72.0 secs Computing kpt #: 40 total cpu time spent up to now is 72.5 secs Computing kpt #: 41 total cpu time spent up to now is 72.9 secs Computing kpt #: 42 total cpu time spent up to now is 73.4 secs Computing kpt #: 43 total cpu time spent up to now is 73.9 secs Computing kpt #: 44 total cpu time spent up to now is 74.4 secs Computing kpt #: 45 total cpu time spent up to now is 74.9 secs Computing kpt #: 46 total cpu time spent up to now is 75.4 secs Computing kpt #: 47 total cpu time spent up to now is 76.0 secs Computing kpt #: 48 total cpu time spent up to now is 76.7 secs Computing kpt #: 49 total cpu time spent up to now is 77.5 secs Computing kpt #: 50 total cpu time spent up to now is 78.2 secs Computing kpt #: 51 total cpu time spent up to now is 78.9 secs Computing kpt #: 52 total cpu time spent up to now is 79.5 secs Computing kpt #: 53 total cpu time spent up to now is 80.2 secs Computing kpt #: 54 total cpu time spent up to now is 80.9 secs Computing kpt #: 55 total cpu time spent up to now is 81.5 secs Computing kpt #: 56 total cpu time spent up to now is 81.9 secs Computing kpt #: 57 total cpu time spent up to now is 82.4 secs Computing kpt #: 58 total cpu time spent up to now is 82.9 secs Computing kpt #: 59 total cpu time spent up to now is 83.3 secs Computing kpt #: 60 total cpu time spent up to now is 83.7 secs Computing kpt #: 61 total cpu time spent up to now is 84.1 secs Computing kpt #: 62 total cpu time spent up to now is 84.6 secs Computing kpt #: 63 total cpu time spent up to now is 85.0 secs Computing kpt #: 64 total cpu time spent up to now is 85.4 secs Computing kpt #: 65 total cpu time spent up to now is 85.8 secs Computing kpt #: 66 total cpu time spent up to now is 86.2 secs Computing kpt #: 67 total cpu time spent up to now is 86.6 secs Computing kpt #: 68 total cpu time spent up to now is 86.9 secs Computing kpt #: 69 total cpu time spent up to now is 87.3 secs Computing kpt #: 70 total cpu time spent up to now is 87.7 secs Computing kpt #: 71 total cpu time spent up to now is 88.0 secs Computing kpt #: 72 total cpu time spent up to now is 88.4 secs Computing kpt #: 73 total cpu time spent up to now is 88.9 secs Computing kpt #: 74 total cpu time spent up to now is 89.2 secs Computing kpt #: 75 total cpu time spent up to now is 89.6 secs Computing kpt #: 76 total cpu time spent up to now is 90.0 secs Computing kpt #: 77 total cpu time spent up to now is 90.4 secs Computing kpt #: 78 total cpu time spent up to now is 90.8 secs Computing kpt #: 79 total cpu time spent up to now is 91.1 secs Computing kpt #: 80 total cpu time spent up to now is 91.5 secs Computing kpt #: 81 total cpu time spent up to now is 91.8 secs Computing kpt #: 82 total cpu time spent up to now is 92.2 secs Computing kpt #: 83 total cpu time spent up to now is 92.5 secs Computing kpt #: 84 total cpu time spent up to now is 92.9 secs Computing kpt #: 85 total cpu time spent up to now is 93.2 secs Computing kpt #: 86 total cpu time spent up to now is 93.6 secs Computing kpt #: 87 total cpu time spent up to now is 93.9 secs Computing kpt #: 88 total cpu time spent up to now is 94.3 secs Computing kpt #: 89 total cpu time spent up to now is 94.6 secs Computing kpt #: 90 total cpu time spent up to now is 95.0 secs Computing kpt #: 91 total cpu time spent up to now is 95.4 secs Computing kpt #: 92 total cpu time spent up to now is 95.8 secs Computing kpt #: 93 total cpu time spent up to now is 96.2 secs Computing kpt #: 94 total cpu time spent up to now is 96.8 secs Computing kpt #: 95 total cpu time spent up to now is 97.1 secs Computing kpt #: 96 total cpu time spent up to now is 97.5 secs Computing kpt #: 97 total cpu time spent up to now is 97.9 secs Computing kpt #: 98 total cpu time spent up to now is 98.5 secs Computing kpt #: 99 total cpu time spent up to now is 98.9 secs Computing kpt #: 100 total cpu time spent up to now is 99.4 secs Computing kpt #: 101 total cpu time spent up to now is 99.9 secs Computing kpt #: 102 total cpu time spent up to now is 100.3 secs Computing kpt #: 103 total cpu time spent up to now is 100.7 secs Computing kpt #: 104 total cpu time spent up to now is 101.2 secs Computing kpt #: 105 total cpu time spent up to now is 102.5 secs Computing kpt #: 106 total cpu time spent up to now is 102.8 secs Computing kpt #: 107 total cpu time spent up to now is 103.2 secs Computing kpt #: 108 total cpu time spent up to now is 103.6 secs Computing kpt #: 109 total cpu time spent up to now is 104.0 secs Computing kpt #: 110 total cpu time spent up to now is 104.4 secs Computing kpt #: 111 total cpu time spent up to now is 104.8 secs Computing kpt #: 112 total cpu time spent up to now is 105.2 secs Computing kpt #: 113 total cpu time spent up to now is 105.6 secs Computing kpt #: 114 total cpu time spent up to now is 106.0 secs Computing kpt #: 115 total cpu time spent up to now is 107.1 secs Computing kpt #: 116 total cpu time spent up to now is 107.6 secs Computing kpt #: 117 total cpu time spent up to now is 108.0 secs Computing kpt #: 118 total cpu time spent up to now is 108.5 secs Computing kpt #: 119 total cpu time spent up to now is 109.0 secs Computing kpt #: 120 total cpu time spent up to now is 109.5 secs Computing kpt #: 121 total cpu time spent up to now is 109.9 secs Computing kpt #: 122 total cpu time spent up to now is 110.3 secs Computing kpt #: 123 total cpu time spent up to now is 110.7 secs Computing kpt #: 124 total cpu time spent up to now is 111.2 secs Computing kpt #: 125 total cpu time spent up to now is 111.7 secs Computing kpt #: 126 total cpu time spent up to now is 112.3 secs Computing kpt #: 127 total cpu time spent up to now is 112.8 secs Computing kpt #: 128 total cpu time spent up to now is 113.4 secs Computing kpt #: 129 total cpu time spent up to now is 113.9 secs Computing kpt #: 130 total cpu time spent up to now is 114.4 secs Computing kpt #: 131 total cpu time spent up to now is 115.0 secs Computing kpt #: 132 total cpu time spent up to now is 115.6 secs Computing kpt #: 133 total cpu time spent up to now is 116.1 secs Computing kpt #: 134 total cpu time spent up to now is 116.7 secs Computing kpt #: 135 total cpu time spent up to now is 117.2 secs Computing kpt #: 136 total cpu time spent up to now is 117.7 secs Computing kpt #: 137 total cpu time spent up to now is 118.3 secs Computing kpt #: 138 total cpu time spent up to now is 118.8 secs Computing kpt #: 139 total cpu time spent up to now is 119.3 secs Computing kpt #: 140 total cpu time spent up to now is 119.9 secs Computing kpt #: 141 total cpu time spent up to now is 120.4 secs Computing kpt #: 142 total cpu time spent up to now is 121.0 secs Computing kpt #: 143 total cpu time spent up to now is 121.6 secs Computing kpt #: 144 total cpu time spent up to now is 122.1 secs Computing kpt #: 145 total cpu time spent up to now is 122.7 secs Computing kpt #: 146 total cpu time spent up to now is 123.2 secs Computing kpt #: 147 total cpu time spent up to now is 123.8 secs Computing kpt #: 148 total cpu time spent up to now is 124.3 secs Computing kpt #: 149 total cpu time spent up to now is 125.0 secs Computing kpt #: 150 total cpu time spent up to now is 125.6 secs Computing kpt #: 151 total cpu time spent up to now is 126.1 secs Computing kpt #: 152 total cpu time spent up to now is 126.7 secs Computing kpt #: 153 total cpu time spent up to now is 127.3 secs Computing kpt #: 154 total cpu time spent up to now is 127.8 secs Computing kpt #: 155 total cpu time spent up to now is 128.3 secs Computing kpt #: 156 total cpu time spent up to now is 128.9 secs Computing kpt #: 157 total cpu time spent up to now is 129.4 secs Computing kpt #: 158 total cpu time spent up to now is 130.2 secs Computing kpt #: 159 total cpu time spent up to now is 130.7 secs Computing kpt #: 160 total cpu time spent up to now is 131.4 secs Computing kpt #: 161 total cpu time spent up to now is 132.1 secs Computing kpt #: 162 total cpu time spent up to now is 132.7 secs Computing kpt #: 163 total cpu time spent up to now is 133.3 secs Computing kpt #: 164 total cpu time spent up to now is 133.8 secs Computing kpt #: 165 total cpu time spent up to now is 134.3 secs Computing kpt #: 166 total cpu time spent up to now is 134.9 secs Computing kpt #: 167 total cpu time spent up to now is 135.5 secs Computing kpt #: 168 total cpu time spent up to now is 136.2 secs Computing kpt #: 169 total cpu time spent up to now is 137.0 secs Computing kpt #: 170 total cpu time spent up to now is 137.8 secs Computing kpt #: 171 total cpu time spent up to now is 138.5 secs Computing kpt #: 172 total cpu time spent up to now is 139.2 secs Computing kpt #: 173 total cpu time spent up to now is 139.9 secs Computing kpt #: 174 total cpu time spent up to now is 140.6 secs Computing kpt #: 175 total cpu time spent up to now is 141.3 secs Computing kpt #: 176 total cpu time spent up to now is 142.0 secs Computing kpt #: 177 total cpu time spent up to now is 143.0 secs Computing kpt #: 178 total cpu time spent up to now is 143.8 secs Computing kpt #: 179 total cpu time spent up to now is 144.5 secs Computing kpt #: 180 total cpu time spent up to now is 145.2 secs Computing kpt #: 181 total cpu time spent up to now is 146.0 secs Computing kpt #: 182 total cpu time spent up to now is 146.9 secs Computing kpt #: 183 total cpu time spent up to now is 147.6 secs Computing kpt #: 184 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 148.9 secs Computing kpt #: 185 total cpu time spent up to now is 150.2 secs Computing kpt #: 186 total cpu time spent up to now is 151.6 secs Computing kpt #: 187 total cpu time spent up to now is 152.5 secs Computing kpt #: 188 total cpu time spent up to now is 153.4 secs Computing kpt #: 189 total cpu time spent up to now is 154.2 secs Computing kpt #: 190 total cpu time spent up to now is 155.1 secs Computing kpt #: 191 total cpu time spent up to now is 156.3 secs Computing kpt #: 192 total cpu time spent up to now is 157.0 secs Computing kpt #: 193 total cpu time spent up to now is 157.6 secs Computing kpt #: 194 total cpu time spent up to now is 158.3 secs Computing kpt #: 195 total cpu time spent up to now is 158.9 secs Computing kpt #: 196 total cpu time spent up to now is 160.0 secs Computing kpt #: 197 total cpu time spent up to now is 160.6 secs Computing kpt #: 198 total cpu time spent up to now is 161.2 secs Computing kpt #: 199 total cpu time spent up to now is 161.7 secs Computing kpt #: 200 total cpu time spent up to now is 162.8 secs Computing kpt #: 201 total cpu time spent up to now is 164.2 secs Computing kpt #: 202 total cpu time spent up to now is 165.5 secs Computing kpt #: 203 total cpu time spent up to now is 166.3 secs Computing kpt #: 204 total cpu time spent up to now is 167.1 secs Computing kpt #: 205 total cpu time spent up to now is 173.3 secs Computing kpt #: 206 total cpu time spent up to now is 173.8 secs Computing kpt #: 207 total cpu time spent up to now is 174.5 secs Computing kpt #: 208 total cpu time spent up to now is 175.0 secs Computing kpt #: 209 total cpu time spent up to now is 175.6 secs Computing kpt #: 210 total cpu time spent up to now is 176.1 secs Computing kpt #: 211 total cpu time spent up to now is 176.6 secs Computing kpt #: 212 total cpu time spent up to now is 177.2 secs Computing kpt #: 213 total cpu time spent up to now is 177.6 secs Computing kpt #: 214 total cpu time spent up to now is 178.2 secs Computing kpt #: 215 total cpu time spent up to now is 178.7 secs Computing kpt #: 216 total cpu time spent up to now is 179.2 secs Computing kpt #: 217 total cpu time spent up to now is 179.7 secs Computing kpt #: 218 total cpu time spent up to now is 180.2 secs Computing kpt #: 219 total cpu time spent up to now is 180.7 secs Computing kpt #: 220 total cpu time spent up to now is 181.2 secs Computing kpt #: 221 total cpu time spent up to now is 181.8 secs Computing kpt #: 222 total cpu time spent up to now is 182.3 secs Computing kpt #: 223 total cpu time spent up to now is 182.8 secs Computing kpt #: 224 total cpu time spent up to now is 183.4 secs Computing kpt #: 225 total cpu time spent up to now is 183.9 secs Computing kpt #: 226 total cpu time spent up to now is 184.4 secs Computing kpt #: 227 total cpu time spent up to now is 184.9 secs Computing kpt #: 228 total cpu time spent up to now is 185.4 secs Computing kpt #: 229 total cpu time spent up to now is 186.0 secs Computing kpt #: 230 total cpu time spent up to now is 186.7 secs Computing kpt #: 231 total cpu time spent up to now is 187.2 secs Computing kpt #: 232 total cpu time spent up to now is 187.7 secs Computing kpt #: 233 total cpu time spent up to now is 188.2 secs Computing kpt #: 234 total cpu time spent up to now is 188.7 secs Computing kpt #: 235 total cpu time spent up to now is 189.3 secs Computing kpt #: 236 total cpu time spent up to now is 189.8 secs Computing kpt #: 237 total cpu time spent up to now is 190.2 secs Computing kpt #: 238 total cpu time spent up to now is 190.7 secs Computing kpt #: 239 total cpu time spent up to now is 191.3 secs Computing kpt #: 240 total cpu time spent up to now is 191.8 secs Computing kpt #: 241 total cpu time spent up to now is 192.5 secs Computing kpt #: 242 total cpu time spent up to now is 193.1 secs Computing kpt #: 243 total cpu time spent up to now is 193.7 secs Computing kpt #: 244 total cpu time spent up to now is 194.1 secs Computing kpt #: 245 total cpu time spent up to now is 194.7 secs Computing kpt #: 246 total cpu time spent up to now is 195.1 secs Computing kpt #: 247 total cpu time spent up to now is 195.5 secs Computing kpt #: 248 total cpu time spent up to now is 195.9 secs Computing kpt #: 249 total cpu time spent up to now is 196.4 secs Computing kpt #: 250 total cpu time spent up to now is 197.0 secs Computing kpt #: 251 total cpu time spent up to now is 197.7 secs Computing kpt #: 252 total cpu time spent up to now is 198.1 secs Computing kpt #: 253 total cpu time spent up to now is 198.6 secs Computing kpt #: 254 total cpu time spent up to now is 199.1 secs Computing kpt #: 255 total cpu time spent up to now is 199.5 secs Computing kpt #: 256 total cpu time spent up to now is 200.0 secs Computing kpt #: 257 total cpu time spent up to now is 200.5 secs Computing kpt #: 258 total cpu time spent up to now is 200.9 secs Computing kpt #: 259 total cpu time spent up to now is 201.4 secs Computing kpt #: 260 total cpu time spent up to now is 201.9 secs Computing kpt #: 261 total cpu time spent up to now is 202.3 secs Computing kpt #: 262 total cpu time spent up to now is 202.8 secs Computing kpt #: 263 total cpu time spent up to now is 203.4 secs Computing kpt #: 264 total cpu time spent up to now is 203.9 secs Computing kpt #: 265 total cpu time spent up to now is 204.3 secs Computing kpt #: 266 total cpu time spent up to now is 204.7 secs Computing kpt #: 267 total cpu time spent up to now is 205.2 secs Computing kpt #: 268 total cpu time spent up to now is 205.6 secs Computing kpt #: 269 total cpu time spent up to now is 206.0 secs Computing kpt #: 270 total cpu time spent up to now is 206.4 secs Computing kpt #: 271 total cpu time spent up to now is 206.8 secs Computing kpt #: 272 total cpu time spent up to now is 207.3 secs Computing kpt #: 273 total cpu time spent up to now is 207.7 secs Computing kpt #: 274 total cpu time spent up to now is 208.2 secs Computing kpt #: 275 total cpu time spent up to now is 208.7 secs Computing kpt #: 276 total cpu time spent up to now is 209.2 secs Computing kpt #: 277 total cpu time spent up to now is 209.7 secs Computing kpt #: 278 total cpu time spent up to now is 210.1 secs Computing kpt #: 279 total cpu time spent up to now is 210.6 secs Computing kpt #: 280 total cpu time spent up to now is 211.0 secs Computing kpt #: 281 total cpu time spent up to now is 211.4 secs Computing kpt #: 282 total cpu time spent up to now is 211.9 secs Computing kpt #: 283 total cpu time spent up to now is 212.3 secs Computing kpt #: 284 total cpu time spent up to now is 212.7 secs Computing kpt #: 285 total cpu time spent up to now is 213.1 secs Computing kpt #: 286 total cpu time spent up to now is 213.5 secs Computing kpt #: 287 total cpu time spent up to now is 214.0 secs Computing kpt #: 288 total cpu time spent up to now is 214.5 secs Computing kpt #: 289 total cpu time spent up to now is 215.0 secs Computing kpt #: 290 total cpu time spent up to now is 215.7 secs Computing kpt #: 291 total cpu time spent up to now is 217.2 secs Computing kpt #: 292 total cpu time spent up to now is 217.7 secs Computing kpt #: 293 total cpu time spent up to now is 218.2 secs Computing kpt #: 294 total cpu time spent up to now is 218.6 secs Computing kpt #: 295 total cpu time spent up to now is 219.0 secs Computing kpt #: 296 total cpu time spent up to now is 219.4 secs Computing kpt #: 297 total cpu time spent up to now is 220.1 secs Computing kpt #: 298 total cpu time spent up to now is 220.5 secs Computing kpt #: 299 total cpu time spent up to now is 220.9 secs Computing kpt #: 300 total cpu time spent up to now is 221.3 secs Computing kpt #: 301 total cpu time spent up to now is 221.7 secs Computing kpt #: 302 total cpu time spent up to now is 222.1 secs Computing kpt #: 303 total cpu time spent up to now is 222.5 secs Computing kpt #: 304 total cpu time spent up to now is 222.9 secs Computing kpt #: 305 total cpu time spent up to now is 224.1 secs Computing kpt #: 306 total cpu time spent up to now is 224.7 secs Computing kpt #: 307 total cpu time spent up to now is 225.4 secs Computing kpt #: 308 total cpu time spent up to now is 226.1 secs Computing kpt #: 309 total cpu time spent up to now is 226.7 secs Computing kpt #: 310 total cpu time spent up to now is 227.2 secs Computing kpt #: 311 total cpu time spent up to now is 227.8 secs Computing kpt #: 312 total cpu time spent up to now is 228.5 secs Computing kpt #: 313 total cpu time spent up to now is 229.5 secs Computing kpt #: 314 total cpu time spent up to now is 230.3 secs Computing kpt #: 315 total cpu time spent up to now is 231.0 secs Computing kpt #: 316 total cpu time spent up to now is 231.4 secs Computing kpt #: 317 total cpu time spent up to now is 232.1 secs Computing kpt #: 318 total cpu time spent up to now is 232.6 secs Computing kpt #: 319 total cpu time spent up to now is 233.2 secs Computing kpt #: 320 total cpu time spent up to now is 233.7 secs Computing kpt #: 321 total cpu time spent up to now is 234.3 secs Computing kpt #: 322 total cpu time spent up to now is 234.9 secs Computing kpt #: 323 total cpu time spent up to now is 235.6 secs Computing kpt #: 324 total cpu time spent up to now is 236.7 secs Computing kpt #: 325 total cpu time spent up to now is 237.6 secs Computing kpt #: 326 total cpu time spent up to now is 238.5 secs Computing kpt #: 327 total cpu time spent up to now is 239.4 secs Computing kpt #: 328 total cpu time spent up to now is 240.2 secs Computing kpt #: 329 total cpu time spent up to now is 240.9 secs Computing kpt #: 330 total cpu time spent up to now is 241.5 secs Computing kpt #: 331 total cpu time spent up to now is 242.1 secs Computing kpt #: 332 total cpu time spent up to now is 242.7 secs Computing kpt #: 333 total cpu time spent up to now is 243.3 secs Computing kpt #: 334 total cpu time spent up to now is 244.1 secs Computing kpt #: 335 total cpu time spent up to now is 244.8 secs Computing kpt #: 336 total cpu time spent up to now is 245.5 secs Computing kpt #: 337 total cpu time spent up to now is 246.2 secs Computing kpt #: 338 total cpu time spent up to now is 246.6 secs Computing kpt #: 339 total cpu time spent up to now is 247.0 secs Computing kpt #: 340 total cpu time spent up to now is 247.5 secs Computing kpt #: 341 total cpu time spent up to now is 247.9 secs Computing kpt #: 342 total cpu time spent up to now is 248.3 secs Computing kpt #: 343 total cpu time spent up to now is 249.1 secs Computing kpt #: 344 total cpu time spent up to now is 249.6 secs Computing kpt #: 345 total cpu time spent up to now is 250.0 secs Computing kpt #: 346 total cpu time spent up to now is 250.4 secs Computing kpt #: 347 total cpu time spent up to now is 250.8 secs Computing kpt #: 348 total cpu time spent up to now is 251.2 secs Computing kpt #: 349 total cpu time spent up to now is 251.6 secs Computing kpt #: 350 total cpu time spent up to now is 252.1 secs Computing kpt #: 351 total cpu time spent up to now is 252.5 secs Computing kpt #: 352 total cpu time spent up to now is 252.9 secs Computing kpt #: 353 total cpu time spent up to now is 253.8 secs Computing kpt #: 354 total cpu time spent up to now is 254.2 secs Computing kpt #: 355 total cpu time spent up to now is 254.6 secs Computing kpt #: 356 total cpu time spent up to now is 255.2 secs Computing kpt #: 357 total cpu time spent up to now is 255.7 secs Computing kpt #: 358 total cpu time spent up to now is 256.3 secs Computing kpt #: 359 total cpu time spent up to now is 256.9 secs Computing kpt #: 360 total cpu time spent up to now is 257.5 secs Computing kpt #: 361 total cpu time spent up to now is 258.1 secs Computing kpt #: 362 total cpu time spent up to now is 258.7 secs Computing kpt #: 363 total cpu time spent up to now is 259.3 secs Computing kpt #: 364 total cpu time spent up to now is 259.9 secs Computing kpt #: 365 total cpu time spent up to now is 260.6 secs Computing kpt #: 366 total cpu time spent up to now is 261.1 secs Computing kpt #: 367 total cpu time spent up to now is 261.5 secs Computing kpt #: 368 total cpu time spent up to now is 262.0 secs Computing kpt #: 369 total cpu time spent up to now is 262.5 secs Computing kpt #: 370 total cpu time spent up to now is 263.0 secs Computing kpt #: 371 total cpu time spent up to now is 263.5 secs Computing kpt #: 372 total cpu time spent up to now is 264.1 secs Computing kpt #: 373 total cpu time spent up to now is 264.6 secs Computing kpt #: 374 total cpu time spent up to now is 265.2 secs Computing kpt #: 375 total cpu time spent up to now is 265.5 secs Computing kpt #: 376 total cpu time spent up to now is 265.9 secs Computing kpt #: 377 total cpu time spent up to now is 266.3 secs Computing kpt #: 378 total cpu time spent up to now is 266.6 secs Computing kpt #: 379 total cpu time spent up to now is 267.0 secs Computing kpt #: 380 total cpu time spent up to now is 267.3 secs Computing kpt #: 381 total cpu time spent up to now is 267.7 secs Computing kpt #: 382 total cpu time spent up to now is 268.0 secs Computing kpt #: 383 total cpu time spent up to now is 268.4 secs Computing kpt #: 384 total cpu time spent up to now is 268.9 secs Computing kpt #: 385 total cpu time spent up to now is 269.3 secs Computing kpt #: 386 total cpu time spent up to now is 269.8 secs Computing kpt #: 387 total cpu time spent up to now is 270.2 secs Computing kpt #: 388 total cpu time spent up to now is 270.6 secs Computing kpt #: 389 total cpu time spent up to now is 271.0 secs Computing kpt #: 390 total cpu time spent up to now is 271.3 secs Computing kpt #: 391 total cpu time spent up to now is 271.7 secs Computing kpt #: 392 total cpu time spent up to now is 272.1 secs Computing kpt #: 393 total cpu time spent up to now is 272.5 secs Computing kpt #: 394 total cpu time spent up to now is 272.9 secs Computing kpt #: 395 total cpu time spent up to now is 273.3 secs Computing kpt #: 396 total cpu time spent up to now is 273.8 secs Computing kpt #: 397 total cpu time spent up to now is 274.3 secs Computing kpt #: 398 total cpu time spent up to now is 274.7 secs Computing kpt #: 399 total cpu time spent up to now is 275.1 secs Computing kpt #: 400 total cpu time spent up to now is 275.7 secs Computing kpt #: 401 total cpu time spent up to now is 276.1 secs Computing kpt #: 402 total cpu time spent up to now is 276.6 secs Computing kpt #: 403 total cpu time spent up to now is 277.1 secs Computing kpt #: 404 total cpu time spent up to now is 277.7 secs Computing kpt #: 405 total cpu time spent up to now is 278.2 secs Computing kpt #: 406 total cpu time spent up to now is 278.8 secs Computing kpt #: 407 total cpu time spent up to now is 279.3 secs Computing kpt #: 408 total cpu time spent up to now is 279.9 secs Computing kpt #: 409 total cpu time spent up to now is 280.4 secs Computing kpt #: 410 total cpu time spent up to now is 280.9 secs Computing kpt #: 411 total cpu time spent up to now is 281.4 secs Computing kpt #: 412 total cpu time spent up to now is 281.9 secs Computing kpt #: 413 total cpu time spent up to now is 282.5 secs Computing kpt #: 414 total cpu time spent up to now is 283.2 secs Computing kpt #: 415 total cpu time spent up to now is 283.6 secs Computing kpt #: 416 total cpu time spent up to now is 284.1 secs Computing kpt #: 417 total cpu time spent up to now is 284.4 secs Computing kpt #: 418 total cpu time spent up to now is 284.9 secs Computing kpt #: 419 total cpu time spent up to now is 285.3 secs Computing kpt #: 420 total cpu time spent up to now is 285.7 secs Computing kpt #: 421 total cpu time spent up to now is 286.1 secs ethr = 5.56E-11, avg # of iterations = 25.4 total cpu time spent up to now is 286.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4665 PWs) bands (ev): -40.1410 -40.1410 -10.2366 -10.2366 1.4952 1.4952 1.8023 1.8023 2.5473 2.5473 2.6115 2.6115 2.6620 2.6620 2.6852 2.6852 3.1228 3.1228 3.2760 3.2760 7.6105 7.6105 14.4410 14.4410 14.4644 14.4644 k = 0.0100 0.0058-0.0000 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2365 -10.2365 1.4948 1.4948 1.8025 1.8025 2.5471 2.5471 2.6113 2.6113 2.6616 2.6616 2.6848 2.6848 3.1230 3.1230 3.2762 3.2762 7.6112 7.6112 14.4344 14.4344 14.4606 14.4606 k = 0.0200 0.0115-0.0000 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2360 -10.2360 1.4935 1.4935 1.8032 1.8032 2.5465 2.5465 2.6108 2.6108 2.6605 2.6605 2.6837 2.6837 3.1238 3.1238 3.2770 3.2770 7.6134 7.6134 14.4068 14.4068 14.4582 14.4582 k = 0.0300 0.0173-0.0000 ( 4681 PWs) bands (ev): -40.1410 -40.1410 -10.2353 -10.2353 1.4913 1.4913 1.8043 1.8043 2.5456 2.5456 2.6100 2.6100 2.6586 2.6586 2.6821 2.6821 3.1251 3.1251 3.2783 3.2783 7.6171 7.6171 14.3583 14.3583 14.4601 14.4601 k = 0.0400 0.0231-0.0000 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2342 -10.2342 1.4883 1.4883 1.8059 1.8059 2.5442 2.5442 2.6088 2.6088 2.6556 2.6556 2.6802 2.6802 3.1269 3.1269 3.2802 3.2802 7.6222 7.6222 14.2948 14.2948 14.4642 14.4642 k = 0.0500 0.0289-0.0000 ( 4669 PWs) bands (ev): -40.1409 -40.1409 -10.2328 -10.2328 1.4843 1.4843 1.8078 1.8078 2.5424 2.5424 2.6071 2.6071 2.6516 2.6516 2.6783 2.6783 3.1291 3.1291 3.2825 3.2825 7.6287 7.6287 14.2206 14.2206 14.4697 14.4697 k = 0.0600 0.0346-0.0000 ( 4665 PWs) bands (ev): -40.1409 -40.1409 -10.2312 -10.2312 1.4795 1.4795 1.8103 1.8103 2.5403 2.5403 2.6049 2.6049 2.6464 2.6464 2.6765 2.6765 3.1317 3.1317 3.2854 3.2854 7.6367 7.6367 14.1386 14.1386 14.4765 14.4765 k = 0.0700 0.0404-0.0000 ( 4669 PWs) bands (ev): -40.1409 -40.1409 -10.2292 -10.2292 1.4737 1.4737 1.8131 1.8131 2.5379 2.5379 2.6019 2.6019 2.6404 2.6404 2.6750 2.6750 3.1346 3.1346 3.2889 3.2889 7.6462 7.6462 14.0512 14.0512 14.4843 14.4843 k = 0.0800 0.0462-0.0000 ( 4665 PWs) bands (ev): -40.1408 -40.1408 -10.2270 -10.2270 1.4669 1.4669 1.8164 1.8164 2.5351 2.5351 2.5978 2.5978 2.6340 2.6340 2.6737 2.6737 3.1378 3.1378 3.2928 3.2928 7.6571 7.6571 13.9600 13.9600 14.4931 14.4931 k = 0.0900 0.0520-0.0000 ( 4675 PWs) bands (ev): -40.1408 -40.1408 -10.2245 -10.2245 1.4592 1.4592 1.8201 1.8201 2.5321 2.5321 2.5924 2.5924 2.6275 2.6275 2.6726 2.6726 3.1413 3.1413 3.2972 3.2972 7.6695 7.6695 13.8662 13.8662 14.5026 14.5026 k = 0.1000 0.0577-0.0000 ( 4675 PWs) bands (ev): -40.1407 -40.1407 -10.2217 -10.2217 1.4505 1.4505 1.8242 1.8242 2.5287 2.5287 2.5852 2.5852 2.6215 2.6215 2.6716 2.6716 3.1450 3.1450 3.3022 3.3022 7.6834 7.6834 13.7705 13.7705 14.5128 14.5128 k = 0.1100 0.0635-0.0000 ( 4679 PWs) bands (ev): -40.1407 -40.1407 -10.2187 -10.2187 1.4408 1.4408 1.8287 1.8287 2.5252 2.5252 2.5762 2.5762 2.6163 2.6163 2.6709 2.6709 3.1489 3.1489 3.3076 3.3076 7.6987 7.6987 13.6736 13.6736 14.5235 14.5235 k = 0.1200 0.0693-0.0000 ( 4681 PWs) bands (ev): -40.1406 -40.1406 -10.2155 -10.2155 1.4301 1.4301 1.8336 1.8336 2.5214 2.5214 2.5656 2.5656 2.6117 2.6117 2.6702 2.6702 3.1530 3.1530 3.3134 3.3134 7.7155 7.7155 13.5758 13.5758 14.5344 14.5344 k = 0.1300 0.0751-0.0000 ( 4681 PWs) bands (ev): -40.1406 -40.1406 -10.2120 -10.2120 1.4184 1.4184 1.8388 1.8388 2.5175 2.5175 2.5536 2.5536 2.6076 2.6076 2.6697 2.6697 3.1573 3.1573 3.3197 3.3197 7.7338 7.7338 13.4775 13.4775 14.5455 14.5455 k = 0.1400 0.0808-0.0000 ( 4679 PWs) bands (ev): -40.1405 -40.1405 -10.2083 -10.2083 1.4056 1.4056 1.8445 1.8445 2.5133 2.5133 2.5407 2.5407 2.6038 2.6038 2.6693 2.6693 3.1619 3.1619 3.3263 3.3263 7.7536 7.7536 13.3787 13.3787 14.5567 14.5567 k = 0.1500 0.0866-0.0000 ( 4675 PWs) bands (ev): -40.1405 -40.1405 -10.2043 -10.2043 1.3919 1.3919 1.8505 1.8505 2.5089 2.5089 2.5270 2.5270 2.6002 2.6002 2.6689 2.6689 3.1667 3.1667 3.3332 3.3332 7.7749 7.7749 13.2797 13.2797 14.5676 14.5676 k = 0.1600 0.0924-0.0000 ( 4667 PWs) bands (ev): -40.1404 -40.1404 -10.2002 -10.2002 1.3772 1.3772 1.8568 1.8568 2.5038 2.5038 2.5134 2.5134 2.5966 2.5966 2.6686 2.6686 3.1717 3.1717 3.3405 3.3405 7.7977 7.7977 13.1804 13.1804 14.5782 14.5782 k = 0.1700 0.0981-0.0000 ( 4675 PWs) bands (ev): -40.1403 -40.1403 -10.1959 -10.1959 1.3615 1.3615 1.8635 1.8635 2.4947 2.4947 2.5034 2.5034 2.5930 2.5930 2.6684 2.6684 3.1770 3.1770 3.3480 3.3480 7.8220 7.8220 13.0808 13.0808 14.5883 14.5883 k = 0.1800 0.1039-0.0000 ( 4671 PWs) bands (ev): -40.1402 -40.1402 -10.1915 -10.1915 1.3449 1.3449 1.8704 1.8704 2.4805 2.4805 2.4980 2.4980 2.5894 2.5894 2.6682 2.6682 3.1826 3.1826 3.3557 3.3557 7.8478 7.8478 12.9810 12.9810 14.5979 14.5979 k = 0.1900 0.1097-0.0000 ( 4665 PWs) bands (ev): -40.1402 -40.1402 -10.1869 -10.1869 1.3274 1.3274 1.8777 1.8777 2.4651 2.4651 2.4934 2.4934 2.5857 2.5857 2.6680 2.6680 3.1886 3.1886 3.3636 3.3636 7.8752 7.8752 12.8809 12.8809 14.6067 14.6067 k = 0.2000 0.1155-0.0000 ( 4663 PWs) bands (ev): -40.1401 -40.1401 -10.1822 -10.1822 1.3092 1.3092 1.8853 1.8853 2.4494 2.4494 2.4891 2.4891 2.5820 2.5820 2.6679 2.6679 3.1948 3.1948 3.3717 3.3717 7.9042 7.9042 12.7805 12.7805 14.6146 14.6146 k = 0.2100 0.1212-0.0000 ( 4663 PWs) bands (ev): -40.1400 -40.1400 -10.1774 -10.1774 1.2902 1.2902 1.8931 1.8931 2.4335 2.4335 2.4848 2.4848 2.5783 2.5783 2.6677 2.6677 3.2014 3.2014 3.3798 3.3798 7.9347 7.9347 12.6796 12.6796 14.6217 14.6217 k = 0.2200 0.1270-0.0000 ( 4661 PWs) bands (ev): -40.1399 -40.1399 -10.1724 -10.1724 1.2705 1.2705 1.9012 1.9012 2.4176 2.4176 2.4806 2.4806 2.5745 2.5745 2.6674 2.6674 3.2083 3.2083 3.3880 3.3880 7.9669 7.9669 12.5784 12.5784 14.6278 14.6278 k = 0.2300 0.1328-0.0000 ( 4665 PWs) bands (ev): -40.1398 -40.1398 -10.1675 -10.1675 1.2503 1.2503 1.9095 1.9095 2.4016 2.4016 2.4765 2.4765 2.5706 2.5706 2.6672 2.6672 3.2156 3.2156 3.3963 3.3963 8.0008 8.0008 12.4767 12.4767 14.6328 14.6328 k = 0.2400 0.1386-0.0000 ( 4673 PWs) bands (ev): -40.1397 -40.1397 -10.1624 -10.1624 1.2296 1.2296 1.9180 1.9180 2.3857 2.3857 2.4723 2.4723 2.5667 2.5667 2.6669 2.6669 3.2232 3.2232 3.4045 3.4045 8.0362 8.0362 12.3745 12.3745 14.6368 14.6368 k = 0.2500 0.1443-0.0000 ( 4677 PWs) bands (ev): -40.1397 -40.1397 -10.1573 -10.1573 1.2085 1.2085 1.9266 1.9266 2.3700 2.3700 2.4682 2.4682 2.5628 2.5628 2.6665 2.6665 3.2311 3.2311 3.4128 3.4128 8.0734 8.0734 12.2718 12.2718 14.6397 14.6397 k = 0.2600 0.1501-0.0000 ( 4685 PWs) bands (ev): -40.1396 -40.1396 -10.1522 -10.1522 1.1871 1.1871 1.9355 1.9355 2.3545 2.3545 2.4641 2.4641 2.5589 2.5589 2.6661 2.6661 3.2393 3.2393 3.4210 3.4210 8.1123 8.1123 12.1686 12.1686 14.6416 14.6416 k = 0.2700 0.1559-0.0000 ( 4677 PWs) bands (ev): -40.1395 -40.1395 -10.1472 -10.1472 1.1656 1.1656 1.9445 1.9445 2.3392 2.3392 2.4600 2.4600 2.5550 2.5550 2.6656 2.6656 3.2477 3.2477 3.4291 3.4291 8.1530 8.1530 12.0649 12.0649 14.6424 14.6424 k = 0.2800 0.1617-0.0000 ( 4677 PWs) bands (ev): -40.1394 -40.1394 -10.1421 -10.1421 1.1440 1.1440 1.9536 1.9536 2.3242 2.3242 2.4559 2.4559 2.5511 2.5511 2.6650 2.6650 3.2564 3.2564 3.4371 3.4371 8.1954 8.1954 11.9608 11.9608 14.6423 14.6423 k = 0.2900 0.1674-0.0000 ( 4685 PWs) bands (ev): -40.1393 -40.1393 -10.1371 -10.1371 1.1224 1.1224 1.9627 1.9627 2.3096 2.3096 2.4517 2.4517 2.5473 2.5473 2.6644 2.6644 3.2653 3.2653 3.4450 3.4450 8.2396 8.2396 11.8563 11.8563 14.6413 14.6413 k = 0.3000 0.1732-0.0000 ( 4689 PWs) bands (ev): -40.1393 -40.1393 -10.1321 -10.1321 1.1010 1.1010 1.9720 1.9720 2.2953 2.2953 2.4475 2.4475 2.5436 2.5436 2.6637 2.6637 3.2743 3.2743 3.4527 3.4527 8.2856 8.2856 11.7515 11.7515 14.6395 14.6395 k = 0.3100 0.1790-0.0000 ( 4689 PWs) bands (ev): -40.1392 -40.1392 -10.1273 -10.1273 1.0798 1.0798 1.9812 1.9812 2.2815 2.2815 2.4432 2.4432 2.5399 2.5399 2.6630 2.6630 3.2834 3.2834 3.4602 3.4602 8.3335 8.3335 11.6465 11.6465 14.6368 14.6368 k = 0.3200 0.1848-0.0000 ( 4693 PWs) bands (ev): -40.1391 -40.1391 -10.1225 -10.1225 1.0590 1.0590 1.9905 1.9905 2.2681 2.2681 2.4389 2.4389 2.5363 2.5363 2.6621 2.6621 3.2925 3.2925 3.4676 3.4676 8.3831 8.3831 11.5414 11.5414 14.6336 14.6336 k = 0.3300 0.1905-0.0000 ( 4695 PWs) bands (ev): -40.1390 -40.1390 -10.1179 -10.1179 1.0386 1.0386 1.9997 1.9997 2.2553 2.2553 2.4345 2.4345 2.5329 2.5329 2.6613 2.6613 3.3016 3.3016 3.4747 3.4747 8.4347 8.4347 11.4363 11.4363 14.6297 14.6297 k = 0.3400 0.1963-0.0000 ( 4695 PWs) bands (ev): -40.1390 -40.1390 -10.1135 -10.1135 1.0189 1.0189 2.0088 2.0088 2.2430 2.2430 2.4301 2.4301 2.5296 2.5296 2.6604 2.6604 3.3106 3.3106 3.4816 3.4816 8.4881 8.4881 11.3313 11.3313 14.6254 14.6254 k = 0.3500 0.2021-0.0000 ( 4687 PWs) bands (ev): -40.1389 -40.1389 -10.1091 -10.1091 0.9998 0.9998 2.0178 2.0178 2.2314 2.2314 2.4256 2.4256 2.5264 2.5264 2.6595 2.6595 3.3194 3.3194 3.4883 3.4883 8.5434 8.5434 11.2267 11.2267 14.6207 14.6207 k = 0.3600 0.2078-0.0000 ( 4687 PWs) bands (ev): -40.1388 -40.1388 -10.1050 -10.1050 0.9814 0.9814 2.0267 2.0267 2.2203 2.2203 2.4211 2.4211 2.5234 2.5234 2.6586 2.6586 3.3280 3.3280 3.4946 3.4946 8.6004 8.6004 11.1225 11.1225 14.6158 14.6158 k = 0.3700 0.2136-0.0000 ( 4691 PWs) bands (ev): -40.1388 -40.1388 -10.1011 -10.1011 0.9639 0.9639 2.0353 2.0353 2.2099 2.2099 2.4165 2.4165 2.5206 2.5206 2.6577 2.6577 3.3363 3.3363 3.5007 3.5007 8.6593 8.6593 11.0190 11.0190 14.6107 14.6107 k = 0.3800 0.2194-0.0000 ( 4700 PWs) bands (ev): -40.1387 -40.1387 -10.0974 -10.0974 0.9474 0.9474 2.0436 2.0436 2.2001 2.2001 2.4120 2.4120 2.5180 2.5180 2.6568 2.6568 3.3442 3.3442 3.5064 3.5064 8.7199 8.7199 10.9163 10.9163 14.6056 14.6056 k = 0.3900 0.2252-0.0000 ( 4708 PWs) bands (ev): -40.1387 -40.1387 -10.0939 -10.0939 0.9319 0.9319 2.0516 2.0516 2.1911 2.1911 2.4075 2.4075 2.5156 2.5156 2.6559 2.6559 3.3517 3.3517 3.5118 3.5118 8.7822 8.7822 10.8148 10.8148 14.6004 14.6004 k = 0.4000 0.2309-0.0000 ( 4708 PWs) bands (ev): -40.1386 -40.1386 -10.0907 -10.0907 0.9174 0.9174 2.0593 2.0593 2.1829 2.1829 2.4030 2.4030 2.5133 2.5133 2.6550 2.6550 3.3588 3.3588 3.5168 3.5168 8.8459 8.8459 10.7147 10.7147 14.5954 14.5954 k = 0.4100 0.2367-0.0000 ( 4708 PWs) bands (ev): -40.1386 -40.1386 -10.0877 -10.0877 0.9042 0.9042 2.0665 2.0665 2.1754 2.1754 2.3988 2.3988 2.5113 2.5113 2.6542 2.6542 3.3653 3.3653 3.5214 3.5214 8.9110 8.9110 10.6162 10.6162 14.5906 14.5906 k = 0.4200 0.2425-0.0000 ( 4700 PWs) bands (ev): -40.1385 -40.1385 -10.0850 -10.0850 0.8921 0.8921 2.0731 2.0731 2.1686 2.1686 2.3947 2.3947 2.5095 2.5095 2.6535 2.6535 3.3713 3.3713 3.5256 3.5256 8.9771 8.9771 10.5199 10.5199 14.5861 14.5861 k = 0.4300 0.2483-0.0000 ( 4706 PWs) bands (ev): -40.1385 -40.1385 -10.0826 -10.0826 0.8813 0.8813 2.0791 2.0791 2.1628 2.1628 2.3909 2.3909 2.5079 2.5079 2.6528 2.6528 3.3767 3.3767 3.5293 3.5293 9.0439 9.0439 10.4262 10.4262 14.5820 14.5820 k = 0.4400 0.2540-0.0000 ( 4702 PWs) bands (ev): -40.1384 -40.1384 -10.0805 -10.0805 0.8719 0.8719 2.0845 2.0845 2.1577 2.1577 2.3874 2.3874 2.5065 2.5065 2.6522 2.6522 3.3814 3.3814 3.5326 3.5326 9.1106 9.1106 10.3359 10.3359 14.5783 14.5783 k = 0.4500 0.2598-0.0000 ( 4698 PWs) bands (ev): -40.1384 -40.1384 -10.0787 -10.0787 0.8639 0.8639 2.0891 2.0891 2.1535 2.1535 2.3842 2.3842 2.5054 2.5054 2.6516 2.6516 3.3855 3.3855 3.5355 3.5355 9.1764 9.1764 10.2500 10.2500 14.5750 14.5750 k = 0.4600 0.2656-0.0000 ( 4702 PWs) bands (ev): -40.1384 -40.1384 -10.0773 -10.0773 0.8572 0.8572 2.0929 2.0929 2.1501 2.1501 2.3816 2.3816 2.5044 2.5044 2.6512 2.6512 3.3888 3.3888 3.5378 3.5378 9.2396 9.2396 10.1702 10.1702 14.5723 14.5723 k = 0.4700 0.2714-0.0000 ( 4704 PWs) bands (ev): -40.1384 -40.1384 -10.0761 -10.0761 0.8520 0.8520 2.0958 2.0958 2.1476 2.1476 2.3794 2.3794 2.5037 2.5037 2.6508 2.6508 3.3914 3.3914 3.5396 3.5396 9.2978 9.2978 10.0991 10.0991 14.5701 14.5701 k = 0.4800 0.2771-0.0000 ( 4708 PWs) bands (ev): -40.1384 -40.1384 -10.0753 -10.0753 0.8483 0.8483 2.0979 2.0979 2.1459 2.1459 2.3778 2.3778 2.5031 2.5031 2.6506 2.6506 3.3933 3.3933 3.5409 3.5409 9.3468 9.3468 10.0408 10.0408 14.5686 14.5686 k = 0.4900 0.2829-0.0000 ( 4708 PWs) bands (ev): -40.1383 -40.1383 -10.0748 -10.0748 0.8460 0.8460 2.0991 2.0991 2.1448 2.1448 2.3769 2.3769 2.5028 2.5028 2.6504 2.6504 3.3945 3.3945 3.5417 3.5417 9.3807 9.3807 10.0014 10.0014 14.5676 14.5676 k = 0.5000 0.2887-0.0000 ( 4704 PWs) bands (ev): -40.1383 -40.1383 -10.0746 -10.0746 0.8453 0.8453 2.0995 2.0995 2.1445 2.1445 2.3765 2.3765 2.5027 2.5027 2.6504 2.6504 3.3948 3.3948 3.5420 3.5420 9.3930 9.3930 9.9872 9.9872 14.5673 14.5673 k = 0.5000 0.2887-0.0000 ( 4704 PWs) bands (ev): -40.1383 -40.1383 -10.0746 -10.0746 0.8453 0.8453 2.0995 2.0995 2.1445 2.1445 2.3765 2.3765 2.5027 2.5027 2.6504 2.6504 3.3948 3.3948 3.5420 3.5420 9.3930 9.3930 9.9872 9.9872 14.5673 14.5673 k = 0.4943 0.2986-0.0000 ( 4708 PWs) bands (ev): -40.1383 -40.1383 -10.0746 -10.0746 0.8452 0.8459 2.0991 2.0995 2.1411 2.1416 2.3763 2.3773 2.5031 2.5049 2.6519 2.6521 3.3942 3.3951 3.5414 3.5423 9.3939 9.3940 9.9883 9.9883 14.5421 14.5438 k = 0.4885 0.3086-0.0000 ( 4704 PWs) bands (ev): -40.1383 -40.1383 -10.0744 -10.0744 0.8456 0.8470 2.0978 2.0989 2.1320 2.1332 2.3764 2.3784 2.5057 2.5093 2.6568 2.6572 3.3932 3.3950 3.5404 3.5422 9.3967 9.3969 9.9917 9.9917 14.4765 14.4792 k = 0.4828 0.3185-0.0000 ( 4704 PWs) bands (ev): -40.1383 -40.1383 -10.0741 -10.0741 0.8466 0.8486 2.0938 2.0961 2.1196 2.1218 2.3768 2.3798 2.5099 2.5150 2.6652 2.6658 3.3918 3.3946 3.5391 3.5418 9.4015 9.4018 9.9973 9.9974 14.3848 14.3879 k = 0.4770 0.3285-0.0000 ( 4700 PWs) bands (ev): -40.1383 -40.1383 -10.0737 -10.0737 0.8480 0.8507 2.0824 2.0855 2.1105 2.1133 2.3774 2.3814 2.5145 2.5211 2.6771 2.6779 3.3901 3.3938 3.5375 3.5410 9.4083 9.4086 10.0052 10.0053 14.2778 14.2810 k = 0.4713 0.3384-0.0000 ( 4698 PWs) bands (ev): -40.1383 -40.1383 -10.0732 -10.0732 0.8499 0.8534 2.0623 2.0651 2.1079 2.1101 2.3780 2.3830 2.5188 2.5267 2.6924 2.6936 3.3880 3.3927 3.5355 3.5399 9.4169 9.4173 10.0151 10.0153 14.1618 14.1648 k = 0.4655 0.3484-0.0000 ( 4692 PWs) bands (ev): -40.1383 -40.1383 -10.0726 -10.0726 0.8523 0.8565 2.0371 2.0398 2.1077 2.1095 2.3787 2.3846 2.5223 2.5313 2.7107 2.7123 3.3856 3.3912 3.5332 3.5385 9.4274 9.4279 10.0272 10.0274 14.0403 14.0430 k = 0.4598 0.3584-0.0000 ( 4696 PWs) bands (ev): -40.1383 -40.1383 -10.0719 -10.0719 0.8552 0.8600 2.0091 2.0120 2.1083 2.1098 2.3794 2.3862 2.5248 2.5348 2.7316 2.7337 3.3828 3.3893 3.5305 3.5368 9.4399 9.4405 10.0412 10.0415 13.9152 13.9176 k = 0.4540 0.3683-0.0000 ( 4704 PWs) bands (ev): -40.1383 -40.1383 -10.0711 -10.0711 0.8584 0.8640 1.9793 1.9826 2.1092 2.1106 2.3801 2.3879 2.5262 2.5373 2.7545 2.7571 3.3797 3.3871 3.5276 3.5347 9.4542 9.4549 10.0572 10.0575 13.7880 13.7901 k = 0.4483 0.3783-0.0000 ( 4704 PWs) bands (ev): -40.1383 -40.1383 -10.0703 -10.0703 0.8621 0.8685 1.9485 1.9523 2.1104 2.1117 2.3808 2.3896 2.5268 2.5388 2.7789 2.7819 3.3762 3.3846 3.5243 3.5324 9.4704 9.4712 10.0749 10.0752 13.6595 13.6613 k = 0.4425 0.3882-0.0000 ( 4699 PWs) bands (ev): -40.1383 -40.1383 -10.0693 -10.0693 0.8662 0.8733 1.9171 1.9214 2.1118 2.1130 2.3815 2.3914 2.5265 2.5396 2.8043 2.8077 3.3724 3.3817 3.5207 3.5298 9.4885 9.4894 10.0942 10.0946 13.5305 13.5319 k = 0.4368 0.3982-0.0000 ( 4691 PWs) bands (ev): -40.1382 -40.1382 -10.0683 -10.0683 0.8706 0.8786 1.8854 1.8903 2.1134 2.1145 2.3823 2.3932 2.5256 2.5397 2.8303 2.8341 3.3682 3.3785 3.5169 3.5269 9.5084 9.5094 10.1150 10.1155 13.4014 13.4026 k = 0.4310 0.4081-0.0000 ( 4683 PWs) bands (ev): -40.1382 -40.1382 -10.0673 -10.0673 0.8753 0.8841 1.8538 1.8594 2.1151 2.1161 2.3830 2.3951 2.5242 2.5394 2.8566 2.8608 3.3637 3.3750 3.5128 3.5238 9.5301 9.5313 10.1370 10.1377 13.2730 13.2739 k = 0.4253 0.4181-0.0000 ( 4679 PWs) bands (ev): -40.1382 -40.1382 -10.0662 -10.0662 0.8803 0.8899 1.8224 1.8287 2.1169 2.1179 2.3838 2.3971 2.5223 2.5387 2.8830 2.8876 3.3589 3.3712 3.5085 3.5205 9.5536 9.5550 10.1601 10.1608 13.1456 13.1463 k = 0.4195 0.4280-0.0000 ( 4691 PWs) bands (ev): -40.1382 -40.1382 -10.0650 -10.0650 0.8855 0.8960 1.7916 1.7987 2.1188 2.1197 2.3845 2.3991 2.5200 2.5376 2.9092 2.9141 3.3538 3.3671 3.5040 3.5170 9.5788 9.5804 10.1839 10.1848 13.0198 13.0202 k = 0.4138 0.4380-0.0000 ( 4683 PWs) bands (ev): -40.1382 -40.1382 -10.0639 -10.0639 0.8908 0.9023 1.7615 1.7694 2.1207 2.1217 2.3853 2.4012 2.5175 2.5364 2.9352 2.9404 3.3484 3.3628 3.4992 3.5132 9.6058 9.6076 10.2081 10.2092 12.8960 12.8963 k = 0.4080 0.4479-0.0000 ( 4689 PWs) bands (ev): -40.1381 -40.1381 -10.0627 -10.0627 0.8962 0.9086 1.7323 1.7410 2.1228 2.1237 2.3860 2.4033 2.5147 2.5349 2.9606 2.9661 3.3427 3.3582 3.4943 3.5094 9.6345 9.6365 10.2324 10.2336 12.7750 12.7750 k = 0.4023 0.4579-0.0000 ( 4685 PWs) bands (ev): -40.1381 -40.1381 -10.0616 -10.0616 0.9017 0.9150 1.7042 1.7139 2.1248 2.1257 2.3867 2.4055 2.5117 2.5334 2.9855 2.9911 3.3368 3.3534 3.4893 3.5054 9.6648 9.6671 10.2562 10.2577 12.6571 12.6572 k = 0.3966 0.4679-0.0000 ( 4689 PWs) bands (ev): -40.1381 -40.1381 -10.0604 -10.0604 0.9071 0.9214 1.6775 1.6880 2.1269 2.1277 2.3874 2.4076 2.5086 2.5317 3.0097 3.0154 3.3306 3.3484 3.4842 3.5014 9.6967 9.6993 10.2791 10.2809 12.5431 12.5433 k = 0.3908 0.4778-0.0000 ( 4685 PWs) bands (ev): -40.1381 -40.1381 -10.0593 -10.0593 0.9123 0.9276 1.6522 1.6637 2.1290 2.1298 2.3879 2.4098 2.5054 2.5301 3.0330 3.0387 3.3243 3.3433 3.4790 3.4973 9.7302 9.7331 10.3004 10.3025 12.4340 12.4343 k = 0.3851 0.4878-0.0000 ( 4677 PWs) bands (ev): -40.1381 -40.1381 -10.0582 -10.0582 0.9173 0.9336 1.6287 1.6411 2.1310 2.1318 2.3885 2.4119 2.5022 2.5284 3.0553 3.0610 3.3177 3.3382 3.4738 3.4933 9.7651 9.7684 10.3193 10.3219 12.3305 12.3309 k = 0.3793 0.4977-0.0000 ( 4683 PWs) bands (ev): -40.1381 -40.1381 -10.0572 -10.0572 0.9221 0.9393 1.6070 1.6204 2.1330 2.1337 2.3889 2.4139 2.4991 2.5268 3.0765 3.0819 3.3111 3.3331 3.4687 3.4893 9.8013 9.8051 10.3350 10.3381 12.2338 12.2342 k = 0.3736 0.5077-0.0000 ( 4675 PWs) bands (ev): -40.1380 -40.1380 -10.0563 -10.0563 0.9264 0.9446 1.5875 1.6018 2.1349 2.1355 2.3893 2.4158 2.4960 2.5253 3.0963 3.1014 3.3045 3.3281 3.4637 3.4855 9.8388 9.8431 10.3466 10.3503 12.1449 12.1454 k = 0.3678 0.5176-0.0000 ( 4675 PWs) bands (ev): -40.1380 -40.1380 -10.0554 -10.0554 0.9302 0.9493 1.5702 1.5853 2.1367 2.1372 2.3895 2.4176 2.4932 2.5239 3.1146 3.1191 3.2979 3.3234 3.4590 3.4819 9.8772 9.8822 10.3530 10.3575 12.0652 12.0656 k = 0.3621 0.5276-0.0000 ( 4675 PWs) bands (ev): -40.1380 -40.1380 -10.0546 -10.0546 0.9335 0.9533 1.5553 1.5712 2.1383 2.1388 2.3897 2.4193 2.4906 2.5227 3.1312 3.1348 3.2917 3.3192 3.4545 3.4787 9.9162 9.9221 10.3534 10.3589 11.9959 11.9963 k = 0.3563 0.5375-0.0000 ( 4675 PWs) bands (ev): -40.1380 -40.1380 -10.0540 -10.0540 0.9362 0.9567 1.5429 1.5595 2.1397 2.1401 2.3898 2.4206 2.4883 2.5216 3.1455 3.1482 3.2859 3.3156 3.4506 3.4758 9.9552 9.9623 10.3471 10.3539 11.9382 11.9385 k = 0.3506 0.5475-0.0000 ( 4671 PWs) bands (ev): -40.1380 -40.1380 -10.0535 -10.0535 0.9382 0.9593 1.5333 1.5504 2.1408 2.1413 2.3899 2.4217 2.4865 2.5208 3.1574 3.1588 3.2810 3.3129 3.4472 3.4733 9.9931 10.0017 10.3343 10.3426 11.8930 11.8932 k = 0.3448 0.5574-0.0000 ( 4667 PWs) bands (ev): -40.1380 -40.1380 -10.0531 -10.0531 0.9397 0.9611 1.5263 1.5439 2.1417 2.1421 2.3899 2.4225 2.4851 2.5202 3.1662 3.1664 3.2772 3.3111 3.4446 3.4715 10.0277 10.0383 10.3164 10.3269 11.8609 11.8611 k = 0.3391 0.5674-0.0000 ( 4665 PWs) bands (ev): -40.1380 -40.1380 -10.0528 -10.0528 0.9405 0.9622 1.5222 1.5400 2.1422 2.1426 2.3898 2.4230 2.4843 2.5198 3.1710 3.1715 3.2749 3.3102 3.4429 3.4704 10.0546 10.0675 10.2982 10.3110 11.8420 11.8421 k = 0.3333 0.5774-0.0000 ( 4665 PWs) bands (ev): -40.1380 -40.1380 -10.0527 -10.0527 0.9407 0.9625 1.5208 1.5387 2.1424 2.1428 2.3898 2.4231 2.4840 2.5197 3.1724 3.1732 3.2742 3.3100 3.4423 3.4700 10.0657 10.0798 10.2893 10.3034 11.8359 11.8359 k = 0.3333 0.5774-0.0000 ( 4665 PWs) bands (ev): -40.1380 -40.1380 -10.0527 -10.0527 0.9407 0.9625 1.5208 1.5387 2.1424 2.1428 2.3898 2.4231 2.4840 2.5197 3.1724 3.1732 3.2742 3.3100 3.4423 3.4700 10.0657 10.0798 10.2893 10.3034 11.8359 11.8359 k = 0.3276 0.5674-0.0000 ( 4669 PWs) bands (ev): -40.1380 -40.1380 -10.0528 -10.0528 0.9405 0.9622 1.5222 1.5400 2.1422 2.1426 2.3899 2.4230 2.4843 2.5198 3.1711 3.1716 3.2748 3.3101 3.4430 3.4704 10.0529 10.0656 10.3004 10.3130 11.8417 11.8418 k = 0.3218 0.5574-0.0000 ( 4667 PWs) bands (ev): -40.1380 -40.1380 -10.0531 -10.0531 0.9399 0.9614 1.5261 1.5437 2.1416 2.1420 2.3900 2.4227 2.4850 2.5202 3.1672 3.1673 3.2761 3.3100 3.4448 3.4716 10.0169 10.0266 10.3307 10.3403 11.8584 11.8585 k = 0.3161 0.5475-0.0000 ( 4669 PWs) bands (ev): -40.1380 -40.1380 -10.0536 -10.0536 0.9391 0.9603 1.5326 1.5498 2.1405 2.1409 2.3902 2.4222 2.4863 2.5208 3.1605 3.1616 3.2775 3.3095 3.4478 3.4736 9.9645 9.9717 10.3727 10.3796 11.8848 11.8850 k = 0.3103 0.5375-0.0000 ( 4669 PWs) bands (ev): -40.1380 -40.1380 -10.0542 -10.0542 0.9383 0.9589 1.5414 1.5581 2.1388 2.1393 2.3906 2.4217 2.4880 2.5216 3.1522 3.1542 3.2786 3.3083 3.4518 3.4763 9.9019 9.9072 10.4211 10.4260 11.9197 11.9201 k = 0.3046 0.5276-0.0000 ( 4673 PWs) bands (ev): -40.1380 -40.1380 -10.0551 -10.0551 0.9375 0.9576 1.5524 1.5685 2.1367 2.1372 2.3912 2.4212 2.4900 2.5226 3.1426 3.1455 3.2792 3.3064 3.4566 3.4796 9.8328 9.8368 10.4734 10.4768 11.9620 11.9625 k = 0.2989 0.5176-0.0000 ( 4677 PWs) bands (ev): -40.1380 -40.1380 -10.0561 -10.0561 0.9369 0.9564 1.5654 1.5809 2.1340 2.1346 2.3920 2.4209 2.4923 2.5239 3.1320 3.1358 3.2790 3.3038 3.4618 3.4833 9.7595 9.7625 10.5284 10.5307 12.0108 12.0115 k = 0.2931 0.5077-0.0000 ( 4685 PWs) bands (ev): -40.1381 -40.1381 -10.0574 -10.0574 0.9367 0.9555 1.5803 1.5950 2.1307 2.1314 2.3930 2.4207 2.4948 2.5253 3.1205 3.1251 3.2782 3.3007 3.4673 3.4873 9.6835 9.6859 10.5855 10.5869 12.0653 12.0662 k = 0.2874 0.4977-0.0000 ( 4689 PWs) bands (ev): -40.1381 -40.1381 -10.0589 -10.0589 0.9371 0.9550 1.5968 1.6108 2.1269 2.1277 2.3943 2.4207 2.4976 2.5268 3.1085 3.1137 3.2767 3.2970 3.4727 3.4913 9.6060 9.6078 10.6444 10.6450 12.1247 12.1258 k = 0.2816 0.4878-0.0000 ( 4685 PWs) bands (ev): -40.1381 -40.1381 -10.0607 -10.0607 0.9380 0.9552 1.6149 1.6282 2.1226 2.1234 2.3959 2.4211 2.5004 2.5286 3.0958 3.1016 3.2746 3.2930 3.4779 3.4953 9.5277 9.5291 10.7047 10.7048 12.1884 12.1897 k = 0.2759 0.4778-0.0000 ( 4683 PWs) bands (ev): -40.1381 -40.1381 -10.0626 -10.0626 0.9396 0.9561 1.6345 1.6469 2.1177 2.1186 2.3978 2.4217 2.5034 2.5304 3.0827 3.0890 3.2721 3.2887 3.4828 3.4990 9.4493 9.4504 10.7658 10.7665 12.2561 12.2575 k = 0.2701 0.4679-0.0000 ( 4683 PWs) bands (ev): -40.1382 -40.1382 -10.0648 -10.0648 0.9421 0.9577 1.6553 1.6669 2.1122 2.1133 2.3999 2.4226 2.5065 2.5324 3.0692 3.0758 3.2691 3.2842 3.4872 3.5024 9.3712 9.3721 10.8283 10.8295 12.3271 12.3288 k = 0.2644 0.4579-0.0000 ( 4683 PWs) bands (ev): -40.1382 -40.1382 -10.0672 -10.0672 0.9454 0.9603 1.6773 1.6881 2.1063 2.1074 2.4023 2.4238 2.5097 2.5344 3.0553 3.0623 3.2658 3.2797 3.4909 3.5053 9.2939 9.2946 10.8920 10.8937 12.4012 12.4031 k = 0.2586 0.4479-0.0000 ( 4675 PWs) bands (ev): -40.1382 -40.1382 -10.0699 -10.0699 0.9497 0.9638 1.7004 1.7103 2.0999 2.1011 2.4049 2.4252 2.5129 2.5366 3.0411 3.0484 3.2623 3.2751 3.4940 3.5076 9.2176 9.2181 10.9569 10.9590 12.4781 12.4802 k = 0.2529 0.4380-0.0000 ( 4673 PWs) bands (ev): -40.1383 -40.1383 -10.0727 -10.0727 0.9550 0.9684 1.7244 1.7335 2.0931 2.0944 2.4078 2.4270 2.5161 2.5388 3.0266 3.0341 3.2587 3.2704 3.4964 3.5094 9.1426 9.1430 11.0228 11.0253 12.5574 12.5598 k = 0.2471 0.4280-0.0000 ( 4673 PWs) bands (ev): -40.1383 -40.1383 -10.0758 -10.0758 0.9613 0.9739 1.7493 1.7576 2.0859 2.0872 2.4108 2.4290 2.5194 2.5411 3.0119 3.0195 3.2549 3.2658 3.4980 3.5105 9.0691 9.0694 11.0898 11.0926 12.6389 12.6415 k = 0.2414 0.4181-0.0000 ( 4665 PWs) bands (ev): -40.1384 -40.1384 -10.0791 -10.0791 0.9686 0.9806 1.7749 1.7825 2.0783 2.0796 2.4141 2.4312 2.5226 2.5434 2.9970 3.0048 3.2510 3.2613 3.4988 3.5110 8.9973 8.9975 11.1577 11.1609 12.7224 12.7252 k = 0.2356 0.4081-0.0000 ( 4661 PWs) bands (ev): -40.1384 -40.1384 -10.0826 -10.0826 0.9770 0.9883 1.8013 1.8081 2.0704 2.0718 2.4175 2.4337 2.5259 2.5458 2.9819 2.9898 3.2470 3.2568 3.4988 3.5107 8.9271 8.9272 11.2265 11.2300 12.8075 12.8106 k = 0.2299 0.3982-0.0000 ( 4669 PWs) bands (ev): -40.1385 -40.1385 -10.0863 -10.0863 0.9864 0.9970 1.8283 1.8343 2.0622 2.0636 2.4211 2.4363 2.5292 2.5482 2.9667 2.9747 3.2431 3.2524 3.4981 3.5097 8.8588 8.8589 11.2963 11.3001 12.8942 12.8974 k = 0.2241 0.3882-0.0000 ( 4665 PWs) bands (ev): -40.1386 -40.1386 -10.0902 -10.0902 0.9969 1.0068 1.8559 1.8611 2.0538 2.0552 2.4248 2.4391 2.5324 2.5506 2.9514 2.9595 3.2392 3.2481 3.4965 3.5080 8.7924 8.7925 11.3669 11.3710 12.9820 12.9854 k = 0.2184 0.3783-0.0000 ( 4669 PWs) bands (ev): -40.1386 -40.1386 -10.0943 -10.0943 1.0083 1.0176 1.8838 1.8883 2.0452 2.0467 2.4285 2.4419 2.5357 2.5531 2.9362 2.9443 3.2353 3.2440 3.4942 3.5056 8.7280 8.7280 11.4384 11.4426 13.0707 13.0744 k = 0.2126 0.3683-0.0000 ( 4669 PWs) bands (ev): -40.1387 -40.1387 -10.0985 -10.0985 1.0207 1.0294 1.9121 1.9159 2.0364 2.0380 2.4324 2.4450 2.5389 2.5556 2.9209 2.9290 3.2314 3.2399 3.4912 3.5026 8.6655 8.6655 11.5106 11.5151 13.1601 13.1640 k = 0.2069 0.3584-0.0000 ( 4673 PWs) bands (ev): -40.1388 -40.1388 -10.1029 -10.1029 1.0341 1.0422 1.9406 1.9437 2.0276 2.0294 2.4363 2.4480 2.5420 2.5581 2.9057 2.9138 3.2276 3.2360 3.4875 3.4988 8.6051 8.6051 11.5837 11.5884 13.2499 13.2540 k = 0.2011 0.3484-0.0000 ( 4681 PWs) bands (ev): -40.1389 -40.1388 -10.1074 -10.1074 1.0483 1.0559 1.9686 1.9715 2.0191 2.0213 2.4402 2.4512 2.5452 2.5606 2.8906 2.8987 3.2239 3.2322 3.4831 3.4944 8.5467 8.5467 11.6576 11.6624 13.3398 13.3440 k = 0.1954 0.3384-0.0000 ( 4685 PWs) bands (ev): -40.1389 -40.1389 -10.1121 -10.1121 1.0634 1.0704 1.9927 1.9961 2.0139 2.0173 2.4441 2.4543 2.5483 2.5631 2.8757 2.8837 3.2202 3.2285 3.4780 3.4894 8.4903 8.4903 11.7322 11.7372 13.4293 13.4338 k = 0.1897 0.3285-0.0000 ( 4685 PWs) bands (ev): -40.1390 -40.1390 -10.1169 -10.1169 1.0792 1.0857 1.9961 1.9970 2.0323 2.0342 2.4480 2.4575 2.5513 2.5656 2.8610 2.8689 3.2166 3.2249 3.4724 3.4839 8.4359 8.4360 11.8077 11.8128 13.5182 13.5229 k = 0.1839 0.3185-0.0000 ( 4669 PWs) bands (ev): -40.1391 -40.1391 -10.1218 -10.1218 1.0957 1.1016 1.9887 1.9887 2.0601 2.0618 2.4519 2.4607 2.5543 2.5681 2.8465 2.8544 3.2131 3.2214 3.4662 3.4778 8.3836 8.3836 11.8839 11.8890 13.6061 13.6110 k = 0.1782 0.3086-0.0000 ( 4669 PWs) bands (ev): -40.1392 -40.1392 -10.1268 -10.1268 1.1128 1.1183 1.9797 1.9800 2.0886 2.0909 2.4558 2.4639 2.5573 2.5707 2.8324 2.8402 3.2096 3.2180 3.4595 3.4712 8.3332 8.3333 11.9609 11.9661 13.6924 13.6976 k = 0.1724 0.2986-0.0000 ( 4677 PWs) bands (ev): -40.1392 -40.1392 -10.1318 -10.1318 1.1304 1.1354 1.9706 1.9709 2.1173 2.1202 2.4596 2.4671 2.5602 2.5732 2.8187 2.8263 3.2062 3.2147 3.4524 3.4641 8.2848 8.2849 12.0386 12.0439 13.7768 13.7821 k = 0.1667 0.2887-0.0000 ( 4677 PWs) bands (ev): -40.1393 -40.1393 -10.1369 -10.1369 1.1485 1.1531 1.9614 1.9618 2.1459 2.1496 2.4633 2.4702 2.5630 2.5757 2.8054 2.8129 3.2029 3.2115 3.4449 3.4567 8.2384 8.2384 12.1172 12.1225 13.8587 13.8642 k = 0.1609 0.2787-0.0000 ( 4673 PWs) bands (ev): -40.1394 -40.1394 -10.1421 -10.1421 1.1670 1.1711 1.9523 1.9527 2.1743 2.1789 2.4671 2.4733 2.5658 2.5783 2.7926 2.7999 3.1996 3.2083 3.4371 3.4489 8.1938 8.1939 12.1966 12.2019 13.9375 13.9433 k = 0.1552 0.2688-0.0000 ( 4673 PWs) bands (ev): -40.1395 -40.1395 -10.1472 -10.1472 1.1856 1.1893 1.9432 1.9436 2.2025 2.2079 2.4707 2.4763 2.5685 2.5808 2.7804 2.7874 3.1963 3.2052 3.4290 3.4408 8.1512 8.1512 12.2769 12.2821 14.0128 14.0188 k = 0.1494 0.2588-0.0000 ( 4673 PWs) bands (ev): -40.1396 -40.1396 -10.1524 -10.1524 1.2045 1.2078 1.9343 1.9347 2.2304 2.2367 2.4743 2.4793 2.5712 2.5834 2.7687 2.7754 3.1931 3.2021 3.4206 3.4325 8.1103 8.1104 12.3580 12.3632 14.0839 14.0902 k = 0.1437 0.2489-0.0000 ( 4677 PWs) bands (ev): -40.1397 -40.1397 -10.1576 -10.1576 1.2234 1.2263 1.9255 1.9259 2.2580 2.2651 2.4778 2.4823 2.5738 2.5859 2.7576 2.7641 3.1900 3.1990 3.4121 3.4239 8.0713 8.0713 12.4400 12.4451 14.1504 14.1569 k = 0.1379 0.2389-0.0000 ( 4677 PWs) bands (ev): -40.1398 -40.1398 -10.1627 -10.1627 1.2422 1.2448 1.9169 1.9172 2.2850 2.2931 2.4813 2.4853 2.5763 2.5885 2.7472 2.7534 3.1868 3.1959 3.4035 3.4152 8.0341 8.0341 12.5230 12.5280 14.2116 14.2184 k = 0.1322 0.2289-0.0000 ( 4675 PWs) bands (ev): -40.1398 -40.1398 -10.1678 -10.1678 1.2609 1.2632 1.9085 1.9087 2.3116 2.3206 2.4848 2.4882 2.5787 2.5910 2.7375 2.7433 3.1837 3.1928 3.3948 3.4064 7.9986 7.9986 12.6069 12.6118 14.2673 14.2742 k = 0.1264 0.2190-0.0000 ( 4685 PWs) bands (ev): -40.1399 -40.1399 -10.1728 -10.1728 1.2793 1.2813 1.9002 1.9005 2.3375 2.3474 2.4883 2.4911 2.5811 2.5936 2.7285 2.7339 3.1806 3.1897 3.3861 3.3975 7.9648 7.9648 12.6917 12.6965 14.3170 14.3241 k = 0.1207 0.2090-0.0000 ( 4681 PWs) bands (ev): -40.1400 -40.1400 -10.1777 -10.1777 1.2974 1.2992 1.8922 1.8925 2.3628 2.3737 2.4917 2.4940 2.5833 2.5962 2.7203 2.7252 3.1775 3.1865 3.3775 3.3886 7.9326 7.9326 12.7776 12.7822 14.3606 14.3677 k = 0.1149 0.1991-0.0000 ( 4677 PWs) bands (ev): -40.1401 -40.1401 -10.1825 -10.1825 1.3151 1.3166 1.8845 1.8847 2.3874 2.3992 2.4951 2.4970 2.5855 2.5988 2.7128 2.7173 3.1744 3.1832 3.3690 3.3798 7.9021 7.9021 12.8644 12.8689 14.3979 14.4050 k = 0.1092 0.1891-0.0000 ( 4677 PWs) bands (ev): -40.1402 -40.1402 -10.1872 -10.1872 1.3322 1.3334 1.8770 1.8772 2.4111 2.4239 2.4986 2.5000 2.5876 2.6014 2.7060 2.7100 3.1713 3.1798 3.3607 3.3710 7.8733 7.8733 12.9523 12.9566 14.4290 14.4360 k = 0.1034 0.1792-0.0000 ( 4675 PWs) bands (ev): -40.1402 -40.1402 -10.1918 -10.1918 1.3487 1.3497 1.8698 1.8699 2.4339 2.4477 2.5021 2.5031 2.5896 2.6040 2.7000 2.7035 3.1681 3.1764 3.3526 3.3623 7.8460 7.8460 13.0412 13.0454 14.4541 14.4610 k = 0.0977 0.1692-0.0000 ( 4683 PWs) bands (ev): -40.1403 -40.1403 -10.1962 -10.1962 1.3645 1.3653 1.8629 1.8630 2.4557 2.4707 2.5056 2.5062 2.5916 2.6067 2.6947 2.6977 3.1650 3.1728 3.3448 3.3539 7.8203 7.8203 13.1311 13.1351 14.4736 14.4804 k = 0.0920 0.1593-0.0000 ( 4683 PWs) bands (ev): -40.1404 -40.1404 -10.2005 -10.2005 1.3795 1.3802 1.8563 1.8564 2.4764 2.4926 2.5093 2.5094 2.5934 2.6095 2.6902 2.6926 3.1618 3.1691 3.3372 3.3457 7.7961 7.7961 13.2219 13.2257 14.4879 14.4944 k = 0.0862 0.1493-0.0000 ( 4689 PWs) bands (ev): -40.1405 -40.1405 -10.2046 -10.2046 1.3937 1.3943 1.8500 1.8501 2.4958 2.5125 2.5132 2.5136 2.5952 2.6123 2.6863 2.6882 3.1586 3.1654 3.3300 3.3377 7.7735 7.7735 13.3136 13.3173 14.4976 14.5038 k = 0.0805 0.1394-0.0000 ( 4689 PWs) bands (ev): -40.1405 -40.1405 -10.2085 -10.2085 1.4070 1.4075 1.8441 1.8441 2.5120 2.5160 2.5190 2.5331 2.5970 2.6152 2.6831 2.6844 3.1554 3.1615 3.3232 3.3301 7.7524 7.7524 13.4062 13.4096 14.5033 14.5092 k = 0.0747 0.1294-0.0000 ( 4685 PWs) bands (ev): -40.1406 -40.1406 -10.2122 -10.2122 1.4194 1.4198 1.8385 1.8385 2.5186 2.5193 2.5330 2.5516 2.5987 2.6183 2.6805 2.6814 3.1522 3.1576 3.3168 3.3229 7.7328 7.7328 13.4994 13.5026 14.5056 14.5110 k = 0.0690 0.1195-0.0000 ( 4681 PWs) bands (ev): -40.1407 -40.1407 -10.2156 -10.2156 1.4309 1.4312 1.8333 1.8333 2.5225 2.5227 2.5481 2.5686 2.6005 2.6216 2.6785 2.6789 3.1490 3.1537 3.3109 3.3161 7.7146 7.7146 13.5930 13.5961 14.5050 14.5101 k = 0.0632 0.1095-0.0000 ( 4685 PWs) bands (ev): -40.1407 -40.1407 -10.2189 -10.2189 1.4414 1.4416 1.8284 1.8285 2.5260 2.5261 2.5619 2.5841 2.6026 2.6252 2.6770 2.6771 3.1458 3.1497 3.3054 3.3097 7.6980 7.6980 13.6869 13.6898 14.5023 14.5069 k = 0.0575 0.0995-0.0000 ( 4671 PWs) bands (ev): -40.1407 -40.1407 -10.2219 -10.2219 1.4510 1.4511 1.8240 1.8240 2.5292 2.5294 2.5739 2.5964 2.6063 2.6292 2.6760 2.6761 3.1426 3.1458 3.3004 3.3038 7.6828 7.6828 13.7806 13.7833 14.4978 14.5020 k = 0.0517 0.0896-0.0000 ( 4665 PWs) bands (ev): -40.1408 -40.1408 -10.2246 -10.2246 1.4596 1.4597 1.8199 1.8199 2.5323 2.5325 2.5840 2.6021 2.6152 2.6337 2.6754 2.6756 3.1395 3.1420 3.2958 3.2985 7.6690 7.6690 13.8737 13.8762 14.4923 14.4961 k = 0.0460 0.0796-0.0000 ( 4671 PWs) bands (ev): -40.1408 -40.1408 -10.2271 -10.2271 1.4672 1.4673 1.8163 1.8163 2.5353 2.5355 2.5920 2.6043 2.6259 2.6385 2.6754 2.6756 3.1365 3.1384 3.2917 3.2937 7.6567 7.6567 13.9655 13.9678 14.4861 14.4894 k = 0.0402 0.0697-0.0000 ( 4671 PWs) bands (ev): -40.1409 -40.1409 -10.2293 -10.2293 1.4739 1.4739 1.8130 1.8130 2.5380 2.5381 2.5981 2.6059 2.6356 2.6436 2.6759 2.6761 3.1337 3.1351 3.2880 3.2895 7.6459 7.6459 14.0551 14.0571 14.4797 14.4826 k = 0.0345 0.0597-0.0000 ( 4665 PWs) bands (ev): -40.1409 -40.1409 -10.2312 -10.2312 1.4796 1.4796 1.8102 1.8102 2.5404 2.5405 2.6026 2.6072 2.6437 2.6484 2.6770 2.6771 3.1311 3.1320 3.2849 3.2858 7.6365 7.6365 14.1412 14.1431 14.4735 14.4760 k = 0.0287 0.0498-0.0000 ( 4669 PWs) bands (ev): -40.1409 -40.1409 -10.2329 -10.2329 1.4844 1.4844 1.8078 1.8078 2.5425 2.5425 2.6059 2.6084 2.6502 2.6527 2.6785 2.6785 3.1287 3.1293 3.2822 3.2828 7.6286 7.6286 14.2222 14.2238 14.4678 14.4698 k = 0.0230 0.0398-0.0000 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2342 -10.2342 1.4883 1.4883 1.8058 1.8058 2.5442 2.5442 2.6082 2.6094 2.6550 2.6562 2.6803 2.6803 3.1267 3.1270 3.2800 3.2803 7.6221 7.6221 14.2957 14.2971 14.4630 14.4646 k = 0.0172 0.0299-0.0000 ( 4679 PWs) bands (ev): -40.1410 -40.1410 -10.2353 -10.2353 1.4913 1.4914 1.8043 1.8043 2.5456 2.5456 2.6098 2.6103 2.6584 2.6588 2.6821 2.6822 3.1250 3.1252 3.2782 3.2784 7.6170 7.6170 14.3586 14.3597 14.4594 14.4606 k = 0.0115 0.0199-0.0000 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2360 -10.2360 1.4935 1.4935 1.8032 1.8032 2.5466 2.5466 2.6108 2.6109 2.6605 2.6606 2.6837 2.6838 3.1238 3.1238 3.2770 3.2770 7.6134 7.6134 14.4068 14.4075 14.4578 14.4585 k = 0.0057 0.0100-0.0000 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2365 -10.2365 1.4948 1.4948 1.8025 1.8025 2.5471 2.5471 2.6113 2.6113 2.6616 2.6616 2.6848 2.6848 3.1230 3.1230 3.2762 3.2762 7.6112 7.6112 14.4344 14.4346 14.4605 14.4607 k = 0.0000 0.0000 0.0000 ( 4665 PWs) bands (ev): -40.1410 -40.1410 -10.2366 -10.2366 1.4952 1.4952 1.8023 1.8023 2.5473 2.5473 2.6115 2.6115 2.6620 2.6620 2.6852 2.6852 3.1228 3.1228 3.2760 3.2760 7.6105 7.6105 14.4410 14.4410 14.4644 14.4644 k = 0.0000 0.0000 0.0000 ( 4665 PWs) bands (ev): -40.1410 -40.1410 -10.2366 -10.2366 1.4952 1.4952 1.8023 1.8023 2.5473 2.5473 2.6115 2.6115 2.6620 2.6620 2.6852 2.6852 3.1228 3.1228 3.2760 3.2760 7.6105 7.6105 14.4410 14.4410 14.4644 14.4644 k = 0.0000 0.0000 0.0116 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2356 -10.2356 1.4921 1.4921 1.7987 1.7987 2.5024 2.5024 2.5437 2.5750 2.7077 2.7077 2.7134 2.7608 3.1161 3.1323 3.2764 3.2764 7.6171 7.6171 14.4418 14.4419 14.4652 14.4652 k = 0.0000 0.0000 0.0231 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2325 -10.2325 1.4823 1.4823 1.7884 1.7884 2.4267 2.4267 2.4652 2.4934 2.7845 2.7857 2.7857 2.8474 3.1115 3.1464 3.2779 3.2779 7.6367 7.6367 14.4442 14.4445 14.4677 14.4677 k = 0.0000 0.0000 0.0347 ( 4677 PWs) bands (ev): -40.1410 -40.1410 -10.2272 -10.2272 1.4647 1.4647 1.7731 1.7731 2.3469 2.3469 2.3856 2.4103 2.8525 2.8688 2.8688 2.9359 3.1086 3.1676 3.2807 3.2807 7.6689 7.6689 14.4484 14.4487 14.4718 14.4718 k = 0.0000 0.0000 0.0463 ( 4665 PWs) bands (ev): -40.1410 -40.1410 -10.2200 -10.2200 1.4372 1.4372 1.7550 1.7550 2.2670 2.2670 2.3061 2.3279 2.9115 2.9527 2.9527 3.0242 3.1081 3.1993 3.2853 3.2853 7.7132 7.7132 14.4542 14.4546 14.4775 14.4775 k = 0.0000 0.0000 0.0578 ( 4665 PWs) bands (ev): -40.1409 -40.1409 -10.2106 -10.2106 1.3981 1.3981 1.7369 1.7369 2.1877 2.1877 2.2272 2.2466 2.9580 3.0350 3.0350 3.0914 3.1305 3.2450 3.2935 3.2935 7.7689 7.7689 14.4616 14.4622 14.4849 14.4849 k = 0.0000 0.0000 0.0694 ( 4677 PWs) bands (ev): -40.1409 -40.1409 -10.1992 -10.1992 1.3458 1.3458 1.7208 1.7208 2.1095 2.1095 2.1492 2.1665 2.9912 3.0986 3.1115 3.1115 3.2144 3.3050 3.3087 3.3087 7.8351 7.8351 14.4708 14.4714 14.4794 14.4794 k = 0.0000 0.0000 0.0810 ( 4677 PWs) bands (ev): -40.1409 -40.1409 -10.1858 -10.1858 1.2804 1.2804 1.7078 1.7078 2.0328 2.0328 2.0722 2.0878 3.0139 3.0991 3.1739 3.1739 3.3061 3.3393 3.3393 3.3763 7.9108 7.9108 14.3633 14.3633 14.4815 14.4823 k = 0.0000 0.0000 0.0926 ( 4689 PWs) bands (ev): -40.1409 -40.1409 -10.1704 -10.1704 1.2027 1.2027 1.6976 1.6976 1.9579 1.9579 1.9964 2.0106 3.0297 3.0994 3.2133 3.2133 3.3936 3.3936 3.3992 3.4554 7.9950 7.9950 14.2477 14.2477 14.4939 14.4948 k = 0.0000 0.0000 0.1041 ( 4677 PWs) bands (ev): -40.1408 -40.1408 -10.1531 -10.1531 1.1141 1.1141 1.6894 1.6894 1.8853 1.8853 1.9219 1.9348 3.0411 3.0998 3.2339 3.2339 3.4677 3.4677 3.4930 3.5396 8.0867 8.0867 14.1333 14.1333 14.5079 14.5089 k = 0.0000 0.0000 0.1157 ( 4689 PWs) bands (ev): -40.1408 -40.1408 -10.1339 -10.1339 1.0160 1.0160 1.6811 1.6811 1.8167 1.8167 1.8488 1.8606 3.0499 3.1004 3.2453 3.2453 3.5517 3.5517 3.5874 3.6270 8.1848 8.1848 14.0204 14.0204 14.5235 14.5246 k = 0.0000 0.0000 0.1273 ( 4689 PWs) bands (ev): -40.1408 -40.1408 -10.1127 -10.1127 0.9101 0.9101 1.6668 1.6668 1.7574 1.7574 1.7772 1.7880 3.0570 3.1012 3.2526 3.2526 3.6403 3.6403 3.6822 3.7165 8.2883 8.2883 13.9092 13.9092 14.5407 14.5419 k = 0.0000 0.0000 0.1388 ( 4689 PWs) bands (ev): -40.1407 -40.1407 -10.0898 -10.0898 0.7976 0.7976 1.6325 1.6325 1.7071 1.7171 1.7212 1.7212 3.0630 3.1023 3.2579 3.2579 3.7313 3.7313 3.7772 3.8075 8.3963 8.3963 13.8000 13.8000 14.5595 14.5608 k = 0.0000 0.0000 0.1504 ( 4689 PWs) bands (ev): -40.1407 -40.1407 -10.0652 -10.0652 0.6796 0.6796 1.5772 1.5772 1.6385 1.6478 1.7088 1.7088 3.0683 3.1035 3.2623 3.2623 3.8235 3.8235 3.8723 3.8994 8.5079 8.5079 13.6929 13.6929 14.5798 14.5811 k = 0.0000 0.0000 0.1620 ( 4689 PWs) bands (ev): -40.1406 -40.1406 -10.0388 -10.0388 0.5572 0.5572 1.5153 1.5153 1.5716 1.5802 1.7055 1.7055 3.0731 3.1050 3.2662 3.2662 3.9165 3.9165 3.9675 3.9920 8.6222 8.6222 13.5879 13.5879 14.6015 14.6030 k = 0.0000 0.0000 0.1735 ( 4665 PWs) bands (ev): -40.1405 -40.1405 -10.0108 -10.0108 0.4313 0.4313 1.4525 1.4525 1.5064 1.5144 1.7056 1.7056 3.0775 3.1066 3.2697 3.2697 4.0098 4.0098 4.0626 4.0849 8.7385 8.7385 13.4852 13.4852 14.6248 14.6263 k = 0.0000 0.0000 0.1851 ( 4665 PWs) bands (ev): -40.1405 -40.1405 -9.9813 -9.9813 0.3026 0.3026 1.3904 1.3904 1.4430 1.4503 1.7074 1.7074 3.0817 3.1083 3.2731 3.2731 4.1032 4.1032 4.1574 4.1780 8.8559 8.8559 13.3847 13.3847 14.6495 14.6511 k = 0.0000 0.0000 0.1967 ( 4641 PWs) bands (ev): -40.1404 -40.1404 -9.9503 -9.9503 0.1719 0.1719 1.3296 1.3296 1.3812 1.3881 1.7101 1.7101 3.0857 3.1102 3.2764 3.2764 4.1965 4.1965 4.2519 4.2709 8.9740 8.9740 13.2867 13.2867 14.6755 14.6772 k = 0.0000 0.0000 0.2082 ( 4641 PWs) bands (ev): -40.1403 -40.1403 -9.9179 -9.9179 0.0399 0.0399 1.2704 1.2704 1.3213 1.3277 1.7136 1.7136 3.0896 3.1122 3.2796 3.2796 4.2894 4.2894 4.3459 4.3635 9.0920 9.0920 13.1910 13.1910 14.7029 14.7046 k = 0.0000 0.0000 0.2198 ( 4659 PWs) bands (ev): -40.1403 -40.1403 -9.8842 -9.8842 -0.0928 -0.0928 1.2128 1.2128 1.2633 1.2692 1.7175 1.7175 3.0933 3.1143 3.2827 3.2827 4.3818 4.3818 4.4392 4.4556 9.2094 9.2094 13.0978 13.0978 14.7315 14.7333 k = 0.0000 0.0000 0.2314 ( 4659 PWs) bands (ev): -40.1402 -40.1402 -9.8494 -9.8494 -0.2257 -0.2257 1.1570 1.1570 1.2071 1.2126 1.7219 1.7219 3.0970 3.1165 3.2859 3.2859 4.4735 4.4735 4.5317 4.5471 9.3257 9.3257 13.0072 13.0072 14.7614 14.7632 k = 0.0000 0.0000 0.2429 ( 4659 PWs) bands (ev): -40.1402 -40.1402 -9.8136 -9.8136 -0.3582 -0.3582 1.1030 1.1030 1.1528 1.1580 1.7265 1.7265 3.1006 3.1187 3.2890 3.2890 4.5643 4.5643 4.6233 4.6376 9.4405 9.4405 12.9190 12.9190 14.7924 14.7943 k = 0.0000 0.0000 0.2545 ( 4659 PWs) bands (ev): -40.1401 -40.1401 -9.7768 -9.7768 -0.4899 -0.4899 1.0509 1.0509 1.1004 1.1052 1.7314 1.7314 3.1042 3.1210 3.2921 3.2921 4.6541 4.6541 4.7137 4.7272 9.5534 9.5534 12.8334 12.8334 14.8245 14.8264 k = 0.0000 0.0000 0.2661 ( 4653 PWs) bands (ev): -40.1400 -40.1400 -9.7392 -9.7392 -0.6202 -0.6202 1.0008 1.0008 1.0500 1.0545 1.7364 1.7364 3.1077 3.1233 3.2952 3.2952 4.7426 4.7426 4.8029 4.8155 9.6640 9.6640 12.7504 12.7504 14.8575 14.8595 k = 0.0000 0.0000 0.2777 ( 4659 PWs) bands (ev): -40.1400 -40.1400 -9.7009 -9.7009 -0.7489 -0.7489 0.9526 0.9526 1.0015 1.0058 1.7416 1.7416 3.1111 3.1256 3.2982 3.2982 4.8297 4.8297 4.8905 4.9024 9.7720 9.7720 12.6699 12.6699 14.8914 14.8934 k = 0.0000 0.0000 0.2892 ( 4653 PWs) bands (ev): -40.1399 -40.1399 -9.6622 -9.6622 -0.8754 -0.8754 0.9063 0.9063 0.9551 0.9590 1.7468 1.7468 3.1144 3.1280 3.3012 3.3012 4.9152 4.9152 4.9765 4.9877 9.8771 9.8771 12.5921 12.5921 14.9261 14.9281 k = 0.0000 0.0000 0.3008 ( 4665 PWs) bands (ev): -40.1398 -40.1398 -9.6231 -9.6231 -0.9993 -0.9993 0.8621 0.8621 0.9107 0.9144 1.7520 1.7520 3.1177 3.1303 3.3042 3.3042 4.9989 4.9989 5.0606 5.0712 9.9792 9.9792 12.5169 12.5169 14.9615 14.9634 k = 0.0000 0.0000 0.3124 ( 4665 PWs) bands (ev): -40.1398 -40.1398 -9.5839 -9.5839 -1.1203 -1.1203 0.8199 0.8199 0.8683 0.8717 1.7573 1.7573 3.1209 3.1326 3.3071 3.3071 5.0805 5.0805 5.1427 5.1526 10.0779 10.0779 12.4443 12.4443 14.9973 14.9993 k = 0.0000 0.0000 0.3239 ( 4665 PWs) bands (ev): -40.1397 -40.1397 -9.5448 -9.5448 -1.2380 -1.2380 0.7798 0.7798 0.8280 0.8312 1.7625 1.7625 3.1240 3.1349 3.3100 3.3100 5.1599 5.1599 5.2224 5.2318 10.1733 10.1733 12.3743 12.3743 15.0336 15.0355 k = 0.0000 0.0000 0.3355 ( 4659 PWs) bands (ev): -40.1396 -40.1396 -9.5058 -9.5058 -1.3521 -1.3521 0.7417 0.7417 0.7898 0.7927 1.7677 1.7677 3.1270 3.1371 3.3127 3.3127 5.2368 5.2368 5.2997 5.3085 10.2650 10.2650 12.3069 12.3069 15.0700 15.0719 k = 0.0000 0.0000 0.3471 ( 4671 PWs) bands (ev): -40.1396 -40.1396 -9.4673 -9.4673 -1.4621 -1.4621 0.7057 0.7057 0.7537 0.7564 1.7727 1.7727 3.1299 3.1393 3.3154 3.3154 5.3110 5.3110 5.3743 5.3825 10.3531 10.3531 12.2420 12.2420 15.1065 15.1084 k = 0.0000 0.0000 0.3586 ( 4671 PWs) bands (ev): -40.1395 -40.1395 -9.4295 -9.4295 -1.5677 -1.5677 0.6719 0.6719 0.7196 0.7222 1.7776 1.7776 3.1327 3.1414 3.3180 3.3180 5.3823 5.3823 5.4459 5.4535 10.4374 10.4374 12.1797 12.1797 15.1429 15.1447 k = 0.0000 0.0000 0.3702 ( 4671 PWs) bands (ev): -40.1395 -40.1395 -9.3925 -9.3925 -1.6686 -1.6686 0.6401 0.6401 0.6878 0.6901 1.7823 1.7823 3.1354 3.1434 3.3204 3.3204 5.4505 5.4505 5.5143 5.5214 10.5179 10.5179 12.1200 12.1200 15.1789 15.1807 k = 0.0000 0.0000 0.3818 ( 4671 PWs) bands (ev): -40.1394 -40.1394 -9.3566 -9.3566 -1.7643 -1.7643 0.6105 0.6105 0.6580 0.6602 1.7869 1.7869 3.1379 3.1453 3.3228 3.3228 5.5153 5.5153 5.5794 5.5860 10.5945 10.5945 12.0627 12.0627 15.2144 15.2161 k = 0.0000 0.0000 0.3933 ( 4659 PWs) bands (ev): -40.1394 -40.1394 -9.3221 -9.3221 -1.8547 -1.8547 0.5830 0.5830 0.6305 0.6324 1.7912 1.7912 3.1404 3.1471 3.3250 3.3250 5.5764 5.5764 5.6408 5.6469 10.6674 10.6674 12.0079 12.0079 15.2491 15.2507 k = 0.0000 0.0000 0.4049 ( 4659 PWs) bands (ev): -40.1393 -40.1393 -9.2892 -9.2892 -1.9393 -1.9393 0.5577 0.5577 0.6051 0.6068 1.7953 1.7953 3.1427 3.1487 3.3271 3.3271 5.6337 5.6337 5.6984 5.7039 10.7363 10.7363 11.9555 11.9555 15.2829 15.2839 k = 0.0000 0.0000 0.4165 ( 4653 PWs) bands (ev): -40.1393 -40.1393 -9.2581 -9.2581 -2.0178 -2.0178 0.5345 0.5345 0.5818 0.5834 1.7991 1.7991 3.1448 3.1502 3.3290 3.3290 5.6870 5.6870 5.7518 5.7569 10.8015 10.8015 11.9055 11.9055 15.3148 15.3148 k = 0.0000 0.0000 0.4280 ( 4653 PWs) bands (ev): -40.1392 -40.1392 -9.2290 -9.2290 -2.0900 -2.0900 0.5136 0.5136 0.5608 0.5622 1.8026 1.8026 3.1468 3.1516 3.3308 3.3308 5.7359 5.7359 5.8010 5.8055 10.8628 10.8628 11.8580 11.8580 15.3442 15.3442 k = 0.0000 0.0000 0.4396 ( 4653 PWs) bands (ev): -40.1392 -40.1392 -9.2023 -9.2023 -2.1555 -2.1555 0.4948 0.4948 0.5420 0.5432 1.8058 1.8058 3.1486 3.1529 3.3324 3.3324 5.7803 5.7803 5.8456 5.8497 10.9201 10.9201 11.8128 11.8128 15.3717 15.3717 k = 0.0000 0.0000 0.4512 ( 4641 PWs) bands (ev): -40.1392 -40.1392 -9.1781 -9.1781 -2.2140 -2.2140 0.4782 0.4782 0.5253 0.5264 1.8086 1.8086 3.1502 3.1540 3.3338 3.3338 5.8200 5.8200 5.8856 5.8891 10.9735 10.9735 11.7702 11.7702 15.3974 15.3974 k = 0.0000 0.0000 0.4628 ( 4641 PWs) bands (ev): -40.1391 -40.1391 -9.1567 -9.1567 -2.2653 -2.2653 0.4638 0.4638 0.5109 0.5118 1.8111 1.8111 3.1517 3.1549 3.3351 3.3351 5.8549 5.8549 5.9206 5.9237 11.0227 11.0227 11.7303 11.7303 15.4209 15.4209 k = 0.0000 0.0000 0.4743 ( 4640 PWs) bands (ev): -40.1391 -40.1391 -9.1381 -9.1381 -2.3091 -2.3091 0.4516 0.4516 0.4987 0.4995 1.8133 1.8133 3.1530 3.1556 3.3362 3.3362 5.8847 5.8847 5.9506 5.9532 11.0673 11.0673 11.6936 11.6936 15.4423 15.4423 k = 0.0000 0.0000 0.4859 ( 4646 PWs) bands (ev): -40.1391 -40.1391 -9.1227 -9.1227 -2.3452 -2.3452 0.4416 0.4416 0.4887 0.4893 1.8151 1.8151 3.1541 3.1562 3.3371 3.3371 5.9092 5.9092 5.9754 5.9775 11.1068 11.1068 11.6606 11.6606 15.4615 15.4615 k = 0.0000 0.0000 0.4975 ( 4646 PWs) bands (ev): -40.1391 -40.1391 -9.1106 -9.1106 -2.3735 -2.3735 0.4338 0.4338 0.4810 0.4815 1.8164 1.8164 3.1550 3.1566 3.3378 3.3378 5.9285 5.9285 5.9949 5.9964 11.1401 11.1401 11.6322 11.6322 15.4786 15.4786 k = 0.0000 0.0000 0.5090 ( 4634 PWs) bands (ev): -40.1391 -40.1391 -9.1018 -9.1018 -2.3939 -2.3939 0.4283 0.4283 0.4755 0.4758 1.8174 1.8174 3.1558 3.1568 3.3382 3.3382 5.9423 5.9423 6.0090 6.0100 11.1659 11.1659 11.6100 11.6100 15.4938 15.4938 k = 0.0000 0.0000 0.5206 ( 4634 PWs) bands (ev): -40.1390 -40.1390 -9.0965 -9.0965 -2.4061 -2.4061 0.4249 0.4249 0.4722 0.4724 1.8180 1.8180 3.1563 3.1568 3.3385 3.3385 5.9506 5.9506 6.0175 6.0180 11.1824 11.1824 11.5956 11.5956 15.5065 15.5065 k = 0.0000 0.0000 0.5322 ( 4628 PWs) bands (ev): -40.1390 -40.1390 -9.0948 -9.0948 -2.4102 -2.4102 0.4238 0.4238 0.4712 0.4712 1.8182 1.8182 3.1567 3.1567 3.3386 3.3386 5.9534 5.9534 6.0206 6.0206 11.1882 11.1882 11.5906 11.5906 15.5126 15.5126 k = 0.0000 0.0000 0.5322 ( 4628 PWs) bands (ev): -40.1390 -40.1390 -9.0948 -9.0948 -2.4102 -2.4102 0.4238 0.4238 0.4712 0.4712 1.8182 1.8182 3.1567 3.1567 3.3386 3.3386 5.9534 5.9534 6.0206 6.0206 11.1882 11.1882 11.5906 11.5906 15.5126 15.5126 k = 0.0100 0.0058 0.5322 ( 4632 PWs) bands (ev): -40.1390 -40.1390 -9.0946 -9.0946 -2.4100 -2.4100 0.4234 0.4234 0.4707 0.4707 1.8194 1.8194 3.1567 3.1567 3.3387 3.3387 5.9530 5.9530 6.0201 6.0201 11.1897 11.1897 11.5859 11.5859 15.5135 15.5135 k = 0.0200 0.0115 0.5322 ( 4642 PWs) bands (ev): -40.1390 -40.1390 -9.0942 -9.0942 -2.4092 -2.4092 0.4220 0.4220 0.4693 0.4693 1.8227 1.8227 3.1569 3.1569 3.3389 3.3389 5.9517 5.9517 6.0189 6.0189 11.1942 11.1942 11.5719 11.5719 15.5152 15.5152 k = 0.0300 0.0173 0.5322 ( 4654 PWs) bands (ev): -40.1390 -40.1390 -9.0936 -9.0936 -2.4081 -2.4081 0.4196 0.4196 0.4670 0.4670 1.8283 1.8283 3.1571 3.1571 3.3392 3.3392 5.9495 5.9495 6.0168 6.0168 11.2017 11.2017 11.5488 11.5488 15.5169 15.5169 k = 0.0400 0.0231 0.5322 ( 4666 PWs) bands (ev): -40.1390 -40.1390 -9.0927 -9.0927 -2.4064 -2.4064 0.4162 0.4162 0.4640 0.4640 1.8362 1.8362 3.1575 3.1575 3.3396 3.3396 5.9465 5.9465 6.0140 6.0140 11.2122 11.2122 11.5165 11.5165 15.4926 15.4926 k = 0.0500 0.0289 0.5322 ( 4674 PWs) bands (ev): -40.1390 -40.1390 -9.0915 -9.0915 -2.4044 -2.4044 0.4118 0.4118 0.4602 0.4602 1.8463 1.8463 3.1579 3.1579 3.3402 3.3402 5.9425 5.9425 6.0105 6.0105 11.2255 11.2255 11.4754 11.4754 15.4584 15.4584 k = 0.0600 0.0346 0.5322 ( 4678 PWs) bands (ev): -40.1390 -40.1390 -9.0901 -9.0901 -2.4018 -2.4018 0.4062 0.4062 0.4558 0.4558 1.8586 1.8586 3.1584 3.1584 3.3409 3.3409 5.9376 5.9376 6.0064 6.0064 11.2418 11.2418 11.4257 11.4257 15.4154 15.4154 k = 0.0700 0.0404 0.5322 ( 4676 PWs) bands (ev): -40.1390 -40.1390 -9.0884 -9.0884 -2.3989 -2.3989 0.3993 0.3993 0.4510 0.4510 1.8732 1.8732 3.1590 3.1590 3.3419 3.3419 5.9318 5.9318 6.0017 6.0017 11.2609 11.2609 11.3676 11.3676 15.3643 15.3643 k = 0.0800 0.0462 0.5322 ( 4672 PWs) bands (ev): -40.1389 -40.1389 -9.0865 -9.0865 -2.3955 -2.3955 0.3912 0.3912 0.4458 0.4458 1.8899 1.8899 3.1595 3.1595 3.3431 3.3431 5.9250 5.9250 5.9966 5.9966 11.2827 11.2827 11.3014 11.3014 15.3059 15.3059 k = 0.0900 0.0520 0.5322 ( 4664 PWs) bands (ev): -40.1389 -40.1389 -9.0843 -9.0843 -2.3917 -2.3917 0.3817 0.3817 0.4403 0.4403 1.9089 1.9089 3.1601 3.1601 3.3445 3.3445 5.9172 5.9172 5.9911 5.9911 11.2275 11.2275 11.3071 11.3071 15.2414 15.2414 k = 0.1000 0.0577 0.5322 ( 4664 PWs) bands (ev): -40.1388 -40.1388 -9.0819 -9.0819 -2.3875 -2.3875 0.3708 0.3708 0.4345 0.4345 1.9301 1.9301 3.1607 3.1607 3.3463 3.3463 5.9085 5.9085 5.9853 5.9853 11.1461 11.1461 11.3341 11.3341 15.1718 15.1718 k = 0.1100 0.0635 0.5322 ( 4668 PWs) bands (ev): -40.1388 -40.1388 -9.0793 -9.0793 -2.3830 -2.3830 0.3587 0.3587 0.4286 0.4286 1.9535 1.9535 3.1613 3.1613 3.3484 3.3484 5.8988 5.8988 5.9793 5.9793 11.0577 11.0577 11.3636 11.3636 15.0979 15.0979 k = 0.1200 0.0693 0.5322 ( 4668 PWs) bands (ev): -40.1387 -40.1387 -9.0765 -9.0765 -2.3781 -2.3781 0.3453 0.3453 0.4225 0.4225 1.9791 1.9791 3.1619 3.1619 3.3508 3.3508 5.8883 5.8883 5.9731 5.9731 10.9626 10.9626 11.3955 11.3955 15.0208 15.0208 k = 0.1300 0.0751 0.5322 ( 4660 PWs) bands (ev): -40.1387 -40.1387 -9.0735 -9.0735 -2.3729 -2.3729 0.3308 0.3308 0.4162 0.4162 2.0067 2.0067 3.1625 3.1625 3.3536 3.3536 5.8769 5.8769 5.9668 5.9668 10.8612 10.8612 11.4296 11.4296 14.9411 14.9411 k = 0.1400 0.0808 0.5322 ( 4656 PWs) bands (ev): -40.1386 -40.1386 -9.0702 -9.0702 -2.3674 -2.3674 0.3152 0.3152 0.4098 0.4098 2.0365 2.0365 3.1631 3.1631 3.3569 3.3569 5.8649 5.8649 5.9604 5.9604 10.7538 10.7538 11.4658 11.4658 14.8595 14.8595 k = 0.1500 0.0866 0.5322 ( 4656 PWs) bands (ev): -40.1386 -40.1386 -9.0669 -9.0669 -2.3617 -2.3617 0.2986 0.2986 0.4032 0.4032 2.0683 2.0683 3.1638 3.1638 3.3605 3.3605 5.8521 5.8521 5.9538 5.9538 10.6408 10.6408 11.5040 11.5040 14.7766 14.7766 k = 0.1600 0.0924 0.5322 ( 4664 PWs) bands (ev): -40.1385 -40.1385 -9.0633 -9.0633 -2.3557 -2.3557 0.2810 0.2810 0.3964 0.3964 2.1022 2.1022 3.1646 3.1646 3.3646 3.3646 5.8389 5.8389 5.9472 5.9472 10.5226 10.5226 11.5441 11.5441 14.6929 14.6929 k = 0.1700 0.0981 0.5322 ( 4660 PWs) bands (ev): -40.1384 -40.1384 -9.0596 -9.0596 -2.3495 -2.3495 0.2627 0.2627 0.3895 0.3895 2.1380 2.1380 3.1656 3.1656 3.3691 3.3691 5.8251 5.8251 5.9405 5.9405 10.3997 10.3997 11.5860 11.5860 14.6089 14.6089 k = 0.1800 0.1039 0.5322 ( 4658 PWs) bands (ev): -40.1384 -40.1384 -9.0557 -9.0557 -2.3430 -2.3430 0.2436 0.2436 0.3824 0.3824 2.1756 2.1756 3.1668 3.1668 3.3741 3.3741 5.8110 5.8110 5.9338 5.9338 10.2723 10.2723 11.6294 11.6294 14.5249 14.5249 k = 0.1900 0.1097 0.5322 ( 4650 PWs) bands (ev): -40.1383 -40.1383 -9.0517 -9.0517 -2.3365 -2.3365 0.2239 0.2239 0.3752 0.3752 2.2149 2.2149 3.1684 3.1684 3.3794 3.3794 5.7965 5.7965 5.9270 5.9270 10.1410 10.1410 11.6744 11.6744 14.4413 14.4413 k = 0.2000 0.1155 0.5322 ( 4654 PWs) bands (ev): -40.1382 -40.1382 -9.0476 -9.0476 -2.3297 -2.3297 0.2036 0.2036 0.3679 0.3679 2.2558 2.2558 3.1705 3.1705 3.3852 3.3852 5.7819 5.7819 5.9202 5.9202 10.0060 10.0060 11.7206 11.7206 14.3584 14.3584 k = 0.2100 0.1212 0.5322 ( 4654 PWs) bands (ev): -40.1381 -40.1381 -9.0434 -9.0434 -2.3229 -2.3229 0.1828 0.1828 0.3605 0.3605 2.2981 2.2981 3.1733 3.1733 3.3914 3.3914 5.7671 5.7671 5.9135 5.9135 9.8678 9.8678 11.7679 11.7679 14.2766 14.2766 k = 0.2200 0.1270 0.5322 ( 4654 PWs) bands (ev): -40.1381 -40.1381 -9.0391 -9.0391 -2.3160 -2.3160 0.1617 0.1617 0.3530 0.3530 2.3417 2.3417 3.1771 3.1771 3.3980 3.3980 5.7523 5.7523 5.9067 5.9067 9.7268 9.7268 11.8163 11.8163 14.1959 14.1959 k = 0.2300 0.1328 0.5322 ( 4662 PWs) bands (ev): -40.1380 -40.1380 -9.0348 -9.0348 -2.3091 -2.3091 0.1404 0.1404 0.3455 0.3455 2.3861 2.3861 3.1820 3.1820 3.4049 3.4049 5.7374 5.7374 5.9000 5.9000 9.5833 9.5833 11.8654 11.8654 14.1167 14.1167 k = 0.2400 0.1386 0.5322 ( 4658 PWs) bands (ev): -40.1379 -40.1379 -9.0304 -9.0304 -2.3021 -2.3021 0.1188 0.1188 0.3380 0.3380 2.4310 2.4310 3.1885 3.1885 3.4123 3.4123 5.7227 5.7227 5.8934 5.8934 9.4378 9.4378 11.9153 11.9153 14.0391 14.0391 k = 0.2500 0.1443 0.5322 ( 4662 PWs) bands (ev): -40.1378 -40.1378 -9.0260 -9.0260 -2.2952 -2.2952 0.0971 0.0971 0.3304 0.3304 2.4761 2.4761 3.1968 3.1968 3.4200 3.4200 5.7081 5.7081 5.8868 5.8868 9.2905 9.2905 11.9656 11.9656 13.9633 13.9633 k = 0.2600 0.1501 0.5322 ( 4658 PWs) bands (ev): -40.1377 -40.1377 -9.0215 -9.0215 -2.2882 -2.2882 0.0754 0.0754 0.3229 0.3229 2.5208 2.5208 3.2076 3.2076 3.4281 3.4281 5.6937 5.6937 5.8803 5.8803 9.1420 9.1420 12.0162 12.0162 13.8895 13.8895 k = 0.2700 0.1559 0.5322 ( 4654 PWs) bands (ev): -40.1377 -40.1377 -9.0171 -9.0171 -2.2814 -2.2814 0.0538 0.0538 0.3155 0.3155 2.5645 2.5645 3.2212 3.2212 3.4367 3.4367 5.6796 5.6796 5.8740 5.8740 8.9925 8.9925 12.0669 12.0669 13.8177 13.8177 k = 0.2800 0.1617 0.5322 ( 4658 PWs) bands (ev): -40.1376 -40.1376 -9.0127 -9.0127 -2.2746 -2.2746 0.0324 0.0324 0.3081 0.3081 2.6064 2.6064 3.2382 3.2382 3.4458 3.4458 5.6658 5.6658 5.8677 5.8677 8.8425 8.8425 12.1175 12.1175 13.7481 13.7481 k = 0.2900 0.1674 0.5322 ( 4662 PWs) bands (ev): -40.1375 -40.1375 -9.0083 -9.0083 -2.2680 -2.2680 0.0112 0.0112 0.3009 0.3009 2.6459 2.6459 3.2591 3.2591 3.4557 3.4557 5.6524 5.6524 5.8617 5.8617 8.6921 8.6921 12.1679 12.1679 13.6808 13.6808 k = 0.3000 0.1732 0.5322 ( 4662 PWs) bands (ev): -40.1374 -40.1374 -9.0040 -9.0040 -2.2615 -2.2615 -0.0097 -0.0097 0.2938 0.2938 2.6823 2.6823 3.2842 3.2842 3.4667 3.4667 5.6393 5.6393 5.8558 5.8558 8.5419 8.5419 12.2179 12.2179 13.6160 13.6160 k = 0.3100 0.1790 0.5322 ( 4664 PWs) bands (ev): -40.1374 -40.1374 -8.9997 -8.9997 -2.2551 -2.2551 -0.0301 -0.0301 0.2868 0.2868 2.7150 2.7150 3.3131 3.3131 3.4794 3.4794 5.6267 5.6267 5.8500 5.8500 8.3921 8.3921 12.2672 12.2672 13.5537 13.5537 k = 0.3200 0.1848 0.5322 ( 4662 PWs) bands (ev): -40.1373 -40.1373 -8.9955 -8.9955 -2.2490 -2.2490 -0.0500 -0.0500 0.2800 0.2800 2.7436 2.7436 3.3450 3.3450 3.4953 3.4953 5.6146 5.6146 5.8445 5.8445 8.2432 8.2432 12.3156 12.3156 13.4940 13.4940 k = 0.3300 0.1905 0.5322 ( 4662 PWs) bands (ev): -40.1372 -40.1372 -8.9915 -8.9915 -2.2430 -2.2430 -0.0694 -0.0694 0.2735 0.2735 2.7680 2.7680 3.3775 3.3775 3.5163 3.5163 5.6030 5.6030 5.8392 5.8392 8.0953 8.0953 12.3630 12.3630 13.4370 13.4370 k = 0.3400 0.1963 0.5322 ( 4670 PWs) bands (ev): -40.1372 -40.1372 -8.9876 -8.9876 -2.2373 -2.2373 -0.0880 -0.0880 0.2672 0.2672 2.7884 2.7884 3.4073 3.4073 3.5458 3.5458 5.5919 5.5919 5.8341 5.8341 7.9490 7.9490 12.4091 12.4091 13.3828 13.3828 k = 0.3500 0.2021 0.5322 ( 4672 PWs) bands (ev): -40.1371 -40.1371 -8.9838 -8.9838 -2.2318 -2.2318 -0.1060 -0.1060 0.2611 0.2611 2.8051 2.8051 3.4313 3.4313 3.5859 3.5859 5.5814 5.5814 5.8293 5.8293 7.8047 7.8047 12.4537 12.4537 13.3315 13.3315 k = 0.3600 0.2078 0.5322 ( 4672 PWs) bands (ev): -40.1370 -40.1370 -8.9801 -8.9801 -2.2266 -2.2266 -0.1231 -0.1231 0.2554 0.2554 2.8187 2.8187 3.4495 3.4495 3.6362 3.6362 5.5715 5.5715 5.8247 5.8247 7.6626 7.6626 12.4967 12.4967 13.2832 13.2832 k = 0.3700 0.2136 0.5322 ( 4672 PWs) bands (ev): -40.1370 -40.1370 -8.9767 -8.9767 -2.2217 -2.2217 -0.1394 -0.1394 0.2499 0.2499 2.8295 2.8295 3.4632 3.4632 3.6944 3.6944 5.5623 5.5623 5.8204 5.8204 7.5233 7.5233 12.5377 12.5377 13.2379 13.2379 k = 0.3800 0.2194 0.5322 ( 4668 PWs) bands (ev): -40.1369 -40.1369 -8.9734 -8.9734 -2.2171 -2.2171 -0.1547 -0.1547 0.2447 0.2447 2.8380 2.8380 3.4740 3.4740 3.7582 3.7582 5.5536 5.5536 5.8164 5.8164 7.3873 7.3873 12.5767 12.5767 13.1957 13.1957 k = 0.3900 0.2252 0.5322 ( 4670 PWs) bands (ev): -40.1369 -40.1369 -8.9704 -8.9704 -2.2128 -2.2128 -0.1691 -0.1691 0.2399 0.2399 2.8447 2.8447 3.4829 3.4829 3.8257 3.8257 5.5457 5.5457 5.8127 5.8127 7.2551 7.2551 12.6135 12.6135 13.1567 13.1567 k = 0.4000 0.2309 0.5322 ( 4674 PWs) bands (ev): -40.1368 -40.1368 -8.9675 -8.9675 -2.2088 -2.2088 -0.1824 -0.1824 0.2355 0.2355 2.8500 2.8500 3.4905 3.4905 3.8954 3.8954 5.5384 5.5384 5.8092 5.8092 7.1275 7.1275 12.6477 12.6477 13.1209 13.1209 k = 0.4100 0.2367 0.5322 ( 4674 PWs) bands (ev): -40.1368 -40.1368 -8.9649 -8.9649 -2.2052 -2.2052 -0.1945 -0.1945 0.2314 0.2314 2.8541 2.8541 3.4970 3.4970 3.9660 3.9660 5.5318 5.5318 5.8061 5.8061 7.0051 7.0051 12.6793 12.6793 13.0883 13.0883 k = 0.4200 0.2425 0.5322 ( 4676 PWs) bands (ev): -40.1367 -40.1367 -8.9626 -8.9626 -2.2019 -2.2019 -0.2056 -0.2056 0.2277 0.2277 2.8572 2.8572 3.5026 3.5026 4.0363 4.0363 5.5259 5.5259 5.8033 5.8033 6.8891 6.8891 12.7081 12.7081 13.0591 13.0591 k = 0.4300 0.2483 0.5322 ( 4672 PWs) bands (ev): -40.1367 -40.1367 -8.9604 -8.9604 -2.1990 -2.1990 -0.2154 -0.2154 0.2244 0.2244 2.8596 2.8596 3.5074 3.5074 4.1048 4.1048 5.5207 5.5207 5.8008 5.8008 6.7804 6.7804 12.7339 12.7339 13.0332 13.0332 k = 0.4400 0.2540 0.5322 ( 4672 PWs) bands (ev): -40.1367 -40.1367 -8.9586 -8.9586 -2.1964 -2.1964 -0.2240 -0.2240 0.2216 0.2216 2.8614 2.8614 3.5115 3.5115 4.1701 4.1701 5.5163 5.5163 5.7986 5.7986 6.6804 6.6804 12.7566 12.7566 13.0107 13.0107 k = 0.4500 0.2598 0.5322 ( 4664 PWs) bands (ev): -40.1366 -40.1366 -8.9570 -8.9570 -2.1942 -2.1942 -0.2313 -0.2313 0.2191 0.2191 2.8627 2.8627 3.5150 3.5150 4.2305 4.2305 5.5126 5.5126 5.7968 5.7968 6.5907 6.5907 12.7760 12.7760 12.9916 12.9916 k = 0.4600 0.2656 0.5322 ( 4660 PWs) bands (ev): -40.1366 -40.1366 -8.9557 -8.9557 -2.1925 -2.1925 -0.2374 -0.2374 0.2171 0.2171 2.8637 2.8637 3.5178 3.5178 4.2841 4.2841 5.5096 5.5096 5.7953 5.7953 6.5132 6.5132 12.7920 12.7920 12.9759 12.9759 k = 0.4700 0.2714 0.5322 ( 4656 PWs) bands (ev): -40.1366 -40.1366 -8.9547 -8.9547 -2.1911 -2.1911 -0.2421 -0.2421 0.2155 0.2155 2.8644 2.8644 3.5200 3.5200 4.3288 4.3288 5.5073 5.5073 5.7941 5.7941 6.4498 6.4498 12.8046 12.8046 12.9637 12.9637 k = 0.4800 0.2771 0.5322 ( 4664 PWs) bands (ev): -40.1366 -40.1366 -8.9539 -8.9539 -2.1901 -2.1901 -0.2455 -0.2455 0.2144 0.2144 2.8648 2.8648 3.5215 3.5215 4.3626 4.3626 5.5058 5.5058 5.7933 5.7933 6.4026 6.4026 12.8136 12.8136 12.9550 12.9550 k = 0.4900 0.2829 0.5322 ( 4664 PWs) bands (ev): -40.1366 -40.1366 -8.9535 -8.9535 -2.1895 -2.1895 -0.2475 -0.2475 0.2137 0.2137 2.8651 2.8651 3.5225 3.5225 4.3838 4.3838 5.5048 5.5048 5.7928 5.7928 6.3735 6.3735 12.8191 12.8191 12.9497 12.9497 k = 0.5000 0.2887 0.5322 ( 4672 PWs) bands (ev): -40.1366 -40.1366 -8.9533 -8.9533 -2.1893 -2.1893 -0.2482 -0.2482 0.2135 0.2135 2.8652 2.8652 3.5228 3.5228 4.3910 4.3910 5.5045 5.5045 5.7926 5.7926 6.3636 6.3636 12.8209 12.8209 12.9480 12.9480 k = 0.5000 0.2887 0.5322 ( 4672 PWs) bands (ev): -40.1366 -40.1366 -8.9533 -8.9533 -2.1893 -2.1893 -0.2482 -0.2482 0.2135 0.2135 2.8652 2.8652 3.5228 3.5228 4.3910 4.3910 5.5045 5.5045 5.7926 5.7926 6.3636 6.3636 12.8209 12.8209 12.9480 12.9480 k = 0.4943 0.2986 0.5322 ( 4666 PWs) bands (ev): -40.1366 -40.1366 -8.9533 -8.9533 -2.1892 -2.1892 -0.2489 -0.2474 0.2122 0.2140 2.8647 2.8669 3.5205 3.5240 4.3909 4.3914 5.5018 5.5069 5.7901 5.7950 6.3655 6.3656 12.8236 12.8237 12.8387 12.8542 k = 0.4885 0.3086 0.5322 ( 4666 PWs) bands (ev): -40.1366 -40.1366 -8.9531 -8.9531 -2.1890 -2.1890 -0.2497 -0.2467 0.2102 0.2139 2.8654 2.8700 3.5171 3.5242 4.3914 4.3924 5.4987 5.5088 5.7875 5.7973 6.3714 6.3715 12.6599 12.6785 12.8317 12.8321 k = 0.4828 0.3185 0.5322 ( 4666 PWs) bands (ev): -40.1366 -40.1366 -8.9529 -8.9529 -2.1887 -2.1887 -0.2505 -0.2460 0.2075 0.2130 2.8674 2.8743 3.5126 3.5234 4.3923 4.3938 5.4952 5.5102 5.7848 5.7994 6.3811 6.3813 12.4691 12.4889 12.8452 12.8459 k = 0.4770 0.3285 0.5322 ( 4650 PWs) bands (ev): -40.1366 -40.1366 -8.9525 -8.9525 -2.1883 -2.1883 -0.2513 -0.2452 0.2042 0.2115 2.8706 2.8799 3.5071 3.5215 4.3936 4.3956 5.4914 5.5113 5.7821 5.8014 6.3946 6.3949 12.2751 12.2958 12.8642 12.8650 k = 0.4713 0.3384 0.5322 ( 4650 PWs) bands (ev): -40.1365 -40.1365 -8.9521 -8.9521 -2.1878 -2.1877 -0.2521 -0.2445 0.2001 0.2093 2.8750 2.8868 3.5007 3.5187 4.3955 4.3979 5.4873 5.5118 5.7793 5.8032 6.4119 6.4123 12.0802 12.1016 12.8884 12.8894 k = 0.4655 0.3484 0.5322 ( 4654 PWs) bands (ev): -40.1365 -40.1365 -8.9515 -8.9515 -2.1871 -2.1871 -0.2529 -0.2438 0.1955 0.2065 2.8804 2.8948 3.4933 3.5150 4.3979 4.4006 5.4829 5.5120 5.7766 5.8048 6.4330 6.4334 11.8856 11.9077 12.9177 12.9190 k = 0.4598 0.3584 0.5322 ( 4658 PWs) bands (ev): -40.1365 -40.1365 -8.9509 -8.9509 -2.1863 -2.1863 -0.2537 -0.2431 0.1903 0.2031 2.8869 2.9040 3.4850 3.5104 4.4008 4.4038 5.4783 5.5117 5.7739 5.8062 6.4576 6.4580 11.6919 11.7147 12.9520 12.9535 k = 0.4540 0.3683 0.5322 ( 4662 PWs) bands (ev): -40.1365 -40.1365 -8.9502 -8.9502 -2.1855 -2.1855 -0.2546 -0.2424 0.1845 0.1991 2.8944 2.9144 3.4759 3.5052 4.4042 4.4075 5.4735 5.5110 5.7712 5.8075 6.4858 6.4861 11.4997 11.5231 12.9911 12.9928 k = 0.4483 0.3783 0.5322 ( 4664 PWs) bands (ev): -40.1365 -40.1365 -8.9494 -8.9494 -2.1845 -2.1845 -0.2555 -0.2418 0.1783 0.1947 2.9028 2.9258 3.4661 3.4993 4.4082 4.4116 5.4686 5.5099 5.7686 5.8086 6.5174 6.5176 11.3092 11.3334 13.0347 13.0366 k = 0.4425 0.3882 0.5322 ( 4668 PWs) bands (ev): -40.1365 -40.1365 -8.9486 -8.9486 -2.1835 -2.1835 -0.2564 -0.2411 0.1716 0.1899 2.9120 2.9382 3.4556 3.4929 4.4127 4.4163 5.4636 5.5084 5.7661 5.8095 6.5522 6.5523 11.1210 11.1459 13.0826 13.0847 k = 0.4368 0.3982 0.5322 ( 4684 PWs) bands (ev): -40.1365 -40.1365 -8.9477 -8.9477 -2.1824 -2.1824 -0.2574 -0.2406 0.1646 0.1848 2.9219 2.9516 3.4446 3.4860 4.4178 4.4214 5.4585 5.5066 5.7636 5.8103 6.5900 6.5901 10.9353 10.9610 13.1344 13.1368 k = 0.4310 0.4081 0.5322 ( 4680 PWs) bands (ev): -40.1365 -40.1365 -8.9467 -8.9467 -2.1813 -2.1813 -0.2585 -0.2401 0.1574 0.1793 2.9323 2.9658 3.4330 3.4788 4.4235 4.4271 5.4534 5.5045 5.7613 5.8108 6.6306 6.6309 10.7525 10.7790 13.1899 13.1925 k = 0.4253 0.4181 0.5322 ( 4680 PWs) bands (ev): -40.1365 -40.1365 -8.9457 -8.9457 -2.1801 -2.1801 -0.2595 -0.2396 0.1500 0.1737 2.9432 2.9807 3.4210 3.4715 4.4298 4.4333 5.4482 5.5022 5.7591 5.8113 6.6738 6.6745 10.5730 10.6004 13.2487 13.2515 k = 0.4195 0.4280 0.5322 ( 4680 PWs) bands (ev): -40.1365 -40.1365 -8.9447 -8.9447 -2.1788 -2.1788 -0.2607 -0.2392 0.1424 0.1679 2.9545 2.9963 3.4087 3.4640 4.4367 4.4400 5.4432 5.4996 5.7570 5.8116 6.7195 6.7206 10.3971 10.4255 13.3102 13.3133 k = 0.4138 0.4380 0.5322 ( 4680 PWs) bands (ev): -40.1364 -40.1364 -8.9437 -8.9437 -2.1776 -2.1776 -0.2619 -0.2389 0.1349 0.1621 2.9658 3.0125 3.3961 3.4566 4.4442 4.4473 5.4382 5.4969 5.7550 5.8118 6.7673 6.7689 10.2253 10.2548 13.3741 13.3774 k = 0.4080 0.4479 0.5322 ( 4680 PWs) bands (ev): -40.1364 -40.1364 -8.9426 -8.9426 -2.1763 -2.1763 -0.2632 -0.2387 0.1274 0.1562 2.9772 3.0290 3.3833 3.4493 4.4523 4.4550 5.4334 5.4940 5.7531 5.8118 6.8170 6.8192 10.0581 10.0887 13.4397 13.4432 k = 0.4023 0.4579 0.5322 ( 4684 PWs) bands (ev): -40.1364 -40.1364 -8.9416 -8.9416 -2.1751 -2.1750 -0.2645 -0.2386 0.1201 0.1505 2.9884 3.0459 3.3704 3.4424 4.4609 4.4633 5.4288 5.4911 5.7514 5.8118 6.8681 6.8712 9.8959 9.9278 13.5064 13.5102 k = 0.3966 0.4679 0.5322 ( 4676 PWs) bands (ev): -40.1364 -40.1364 -8.9406 -8.9406 -2.1738 -2.1738 -0.2658 -0.2385 0.1130 0.1450 2.9993 3.0630 3.3574 3.4358 4.4700 4.4720 5.4244 5.4882 5.7498 5.8117 6.9203 6.9243 9.7394 9.7727 13.5735 13.5776 k = 0.3908 0.4778 0.5322 ( 4674 PWs) bands (ev): -40.1364 -40.1364 -8.9395 -8.9395 -2.1726 -2.1726 -0.2672 -0.2386 0.1062 0.1397 3.0097 3.0801 3.3444 3.4297 4.4795 4.4810 5.4202 5.4853 5.7484 5.8115 6.9730 6.9781 9.5893 9.6241 13.6402 13.6445 k = 0.3851 0.4878 0.5322 ( 4670 PWs) bands (ev): -40.1363 -40.1363 -8.9386 -8.9386 -2.1714 -2.1714 -0.2687 -0.2388 0.0998 0.1347 3.0194 3.0972 3.3315 3.4242 4.4894 4.4904 5.4163 5.4825 5.7471 5.8113 7.0257 7.0320 9.4465 9.4830 13.7056 13.7102 k = 0.3793 0.4977 0.5322 ( 4678 PWs) bands (ev): -40.1363 -40.1363 -8.9377 -8.9377 -2.1703 -2.1703 -0.2701 -0.2391 0.0940 0.1300 3.0283 3.1140 3.3187 3.4193 4.4994 4.4999 5.4127 5.4798 5.7459 5.8110 7.0775 7.0853 9.3120 9.3503 13.7687 13.7736 k = 0.3736 0.5077 0.5322 ( 4678 PWs) bands (ev): -40.1363 -40.1363 -8.9368 -8.9368 -2.1693 -2.1693 -0.2715 -0.2395 0.0886 0.1258 3.0363 3.1305 3.3061 3.4152 4.5094 4.5095 5.4095 5.4773 5.7449 5.8107 7.1275 7.1369 9.1870 9.2273 13.8284 13.8336 k = 0.3678 0.5176 0.5322 ( 4678 PWs) bands (ev): -40.1363 -40.1363 -8.9360 -8.9360 -2.1684 -2.1683 -0.2729 -0.2400 0.0839 0.1220 3.0433 3.1465 3.2937 3.4118 4.5188 4.5193 5.4067 5.4750 5.7440 5.8105 7.1746 7.1858 9.0730 9.1155 13.8836 13.8891 k = 0.3621 0.5276 0.5322 ( 4686 PWs) bands (ev): -40.1363 -40.1363 -8.9354 -8.9354 -2.1675 -2.1675 -0.2741 -0.2405 0.0798 0.1188 3.0491 3.1619 3.2816 3.4091 4.5277 4.5287 5.4042 5.4730 5.7432 5.8102 7.2174 7.2306 8.9718 9.0165 13.9331 13.9388 k = 0.3563 0.5375 0.5322 ( 4690 PWs) bands (ev): -40.1363 -40.1363 -8.9348 -8.9348 -2.1668 -2.1668 -0.2753 -0.2410 0.0764 0.1161 3.0539 3.1765 3.2698 3.4071 4.5359 4.5374 5.4021 5.4712 5.7426 5.8099 7.2546 7.2698 8.8853 8.9323 13.9757 13.9816 k = 0.3506 0.5475 0.5322 ( 4694 PWs) bands (ev): -40.1363 -40.1363 -8.9343 -8.9343 -2.1662 -2.1662 -0.2763 -0.2415 0.0738 0.1140 3.0574 3.1903 3.2583 3.4058 4.5431 4.5449 5.4005 5.4698 5.7421 5.8097 7.2847 7.3017 8.8156 8.8647 14.0101 14.0162 k = 0.3448 0.5574 0.5322 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9340 -8.9340 -2.1658 -2.1658 -0.2770 -0.2420 0.0719 0.1125 3.0599 3.2032 3.2472 3.4050 4.5488 4.5509 5.3994 5.4688 5.7417 5.8095 7.3065 7.3249 8.7647 8.8154 14.0355 14.0417 k = 0.3391 0.5674 0.5322 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9337 -8.9337 -2.1656 -2.1655 -0.2775 -0.2423 0.0708 0.1116 3.0613 3.2149 3.2365 3.4046 4.5525 4.5548 5.3986 5.4682 5.7415 5.8094 7.3193 7.3387 8.7339 8.7856 14.0511 14.0573 k = 0.3333 0.5774 0.5322 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9337 -8.9337 -2.1655 -2.1654 -0.2777 -0.2424 0.0704 0.1113 3.0617 3.2235 3.2283 3.4045 4.5539 4.5563 5.3984 5.4679 5.7415 5.8093 7.3233 7.3430 8.7237 8.7758 14.0563 14.0626 k = 0.3333 0.5774 0.5322 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9337 -8.9337 -2.1655 -2.1654 -0.2777 -0.2424 0.0704 0.1113 3.0617 3.2235 3.2283 3.4045 4.5539 4.5563 5.3984 5.4679 5.7415 5.8093 7.3233 7.3430 8.7237 8.7758 14.0563 14.0626 k = 0.3276 0.5674 0.5322 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9337 -8.9337 -2.1656 -2.1655 -0.2775 -0.2423 0.0708 0.1116 3.0613 3.2157 3.2357 3.4046 4.5524 4.5546 5.3987 5.4682 5.7415 5.8094 7.3198 7.3393 8.7335 8.7853 14.0511 14.0574 k = 0.3218 0.5574 0.5322 ( 4708 PWs) bands (ev): -40.1363 -40.1363 -8.9340 -8.9340 -2.1659 -2.1658 -0.2769 -0.2418 0.0719 0.1125 3.0601 3.2063 3.2439 3.4046 4.5474 4.5494 5.3994 5.4689 5.7418 5.8095 7.3108 7.3295 8.7617 8.8126 14.0356 14.0418 k = 0.3161 0.5475 0.5322 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9344 -8.9344 -2.1664 -2.1663 -0.2758 -0.2410 0.0737 0.1140 3.0583 3.1973 3.2508 3.4045 4.5385 4.5401 5.4006 5.4700 5.7421 5.8098 7.2989 7.3165 8.8062 8.8557 14.0105 14.0166 k = 0.3103 0.5375 0.5322 ( 4696 PWs) bands (ev): -40.1363 -40.1363 -8.9350 -8.9350 -2.1671 -2.1670 -0.2741 -0.2397 0.0762 0.1161 3.0559 3.1887 3.2564 3.4042 4.5252 4.5261 5.4023 5.4717 5.7426 5.8102 7.2867 7.3031 8.8645 8.9126 13.9764 13.9823 k = 0.3046 0.5276 0.5322 ( 4696 PWs) bands (ev): -40.1363 -40.1363 -8.9357 -8.9357 -2.1680 -2.1680 -0.2718 -0.2378 0.0794 0.1187 3.0531 3.1806 3.2607 3.4035 4.5071 4.5072 5.4046 5.4739 5.7433 5.8107 7.2766 7.2918 8.9345 8.9811 13.9342 13.9400 k = 0.2989 0.5176 0.5322 ( 4694 PWs) bands (ev): -40.1363 -40.1363 -8.9367 -8.9367 -2.1692 -2.1692 -0.2689 -0.2355 0.0832 0.1220 3.0498 3.1730 3.2635 3.4023 4.4831 4.4840 5.4073 5.4766 5.7442 5.8114 7.2708 7.2850 9.0143 9.0594 13.8850 13.8905 k = 0.2931 0.5077 0.5322 ( 4690 PWs) bands (ev): -40.1364 -40.1364 -8.9379 -8.9379 -2.1707 -2.1706 -0.2653 -0.2324 0.0875 0.1257 3.0462 3.1658 3.2648 3.4006 4.4536 4.4558 5.4106 5.4798 5.7452 5.8122 7.2708 7.2841 9.1024 9.1461 13.8297 13.8350 k = 0.2874 0.4977 0.5322 ( 4682 PWs) bands (ev): -40.1364 -40.1364 -8.9392 -8.9392 -2.1724 -2.1724 -0.2610 -0.2287 0.0925 0.1300 3.0422 3.1590 3.2646 3.3983 4.4189 4.4226 5.4145 5.4836 5.7465 5.8132 7.2778 7.2904 9.1976 9.2400 13.7693 13.7743 k = 0.2816 0.4878 0.5322 ( 4678 PWs) bands (ev): -40.1364 -40.1364 -8.9407 -8.9407 -2.1743 -2.1743 -0.2559 -0.2242 0.0980 0.1347 3.0380 3.1526 3.2629 3.3952 4.3791 4.3845 5.4189 5.4878 5.7480 5.8144 7.2926 7.3047 9.2988 9.3401 13.7046 13.7094 k = 0.2759 0.4778 0.5322 ( 4672 PWs) bands (ev): -40.1364 -40.1364 -8.9425 -8.9425 -2.1766 -2.1765 -0.2500 -0.2190 0.1039 0.1399 3.0335 3.1467 3.2597 3.3914 4.3347 4.3419 5.4239 5.4926 5.7497 5.8158 7.3156 7.3273 9.4054 9.4456 13.6364 13.6410 k = 0.2701 0.4679 0.5322 ( 4668 PWs) bands (ev): -40.1364 -40.1364 -8.9444 -8.9444 -2.1791 -2.1790 -0.2433 -0.2129 0.1103 0.1455 3.0287 3.1411 3.2548 3.3869 4.2861 4.2953 5.4295 5.4979 5.7517 5.8174 7.3469 7.3583 9.5167 9.5560 13.5655 13.5698 k = 0.2644 0.4579 0.5322 ( 4680 PWs) bands (ev): -40.1365 -40.1365 -8.9466 -8.9466 -2.1819 -2.1818 -0.2357 -0.2060 0.1172 0.1516 3.0236 3.1357 3.2482 3.3814 4.2339 4.2453 5.4357 5.5037 5.7539 5.8192 7.3864 7.3977 9.6323 9.6708 13.4924 13.4965 k = 0.2586 0.4479 0.5322 ( 4668 PWs) bands (ev): -40.1365 -40.1365 -8.9489 -8.9489 -2.1849 -2.1849 -0.2272 -0.1983 0.1245 0.1580 3.0180 3.1305 3.2400 3.3751 4.1789 4.1927 5.4425 5.5100 5.7564 5.8211 7.4340 7.4452 9.7518 9.7896 13.4177 13.4217 k = 0.2529 0.4380 0.5322 ( 4668 PWs) bands (ev): -40.1366 -40.1366 -8.9515 -8.9515 -2.1882 -2.1882 -0.2179 -0.1896 0.1321 0.1648 3.0118 3.1253 3.2301 3.3678 4.1218 4.1381 5.4500 5.5168 5.7592 5.8233 7.4893 7.5004 9.8750 9.9122 13.3420 13.3457 k = 0.2471 0.4280 0.5322 ( 4676 PWs) bands (ev): -40.1366 -40.1366 -8.9542 -8.9542 -2.1918 -2.1918 -0.2077 -0.1801 0.1401 0.1719 3.0050 3.1199 3.2185 3.3596 4.0635 4.0824 5.4580 5.5241 5.7624 5.8258 7.5518 7.5629 10.0015 10.0381 13.2654 13.2690 k = 0.2414 0.4181 0.5322 ( 4676 PWs) bands (ev): -40.1367 -40.1367 -8.9571 -8.9571 -2.1957 -2.1957 -0.1966 -0.1697 0.1483 0.1794 2.9974 3.1138 3.2055 3.3502 4.0047 4.0264 5.4666 5.5320 5.7657 5.8284 7.6211 7.6323 10.1312 10.1673 13.1885 13.1919 k = 0.2356 0.4081 0.5322 ( 4672 PWs) bands (ev): -40.1367 -40.1367 -8.9602 -8.9602 -2.1999 -2.1999 -0.1846 -0.1584 0.1569 0.1871 2.9886 3.1063 3.1917 3.3398 3.9462 3.9708 5.4758 5.5403 5.7694 5.8313 7.6967 7.7079 10.2639 10.2996 13.1115 13.1147 k = 0.2299 0.3982 0.5322 ( 4670 PWs) bands (ev): -40.1368 -40.1368 -8.9635 -8.9635 -2.2043 -2.2043 -0.1717 -0.1463 0.1657 0.1951 2.9784 3.0960 3.1779 3.3283 3.8890 3.9165 5.4856 5.5492 5.7734 5.8343 7.7783 7.7895 10.3995 10.4347 13.0347 13.0377 k = 0.2241 0.3882 0.5322 ( 4680 PWs) bands (ev): -40.1368 -40.1368 -8.9670 -8.9670 -2.2090 -2.2090 -0.1581 -0.1333 0.1748 0.2033 2.9663 3.0816 3.1656 3.3158 3.8338 3.8640 5.4960 5.5585 5.7777 5.8376 7.8653 7.8765 10.5378 10.5727 12.9583 12.9611 k = 0.2184 0.3783 0.5322 ( 4680 PWs) bands (ev): -40.1369 -40.1369 -8.9706 -8.9706 -2.2139 -2.2139 -0.1435 -0.1195 0.1840 0.2117 2.9520 3.0615 3.1558 3.3023 3.7814 3.8142 5.5069 5.5683 5.7823 5.8412 7.9574 7.9686 10.6787 10.7133 12.8824 12.8851 k = 0.2126 0.3683 0.5322 ( 4676 PWs) bands (ev): -40.1369 -40.1369 -8.9743 -8.9743 -2.2191 -2.2191 -0.1282 -0.1048 0.1934 0.2203 2.9349 3.0354 3.1490 3.2881 3.7325 3.7674 5.5183 5.5785 5.7871 5.8449 8.0540 8.0652 10.8222 10.8564 12.8073 12.8098 k = 0.2069 0.3584 0.5322 ( 4680 PWs) bands (ev): -40.1370 -40.1370 -8.9782 -8.9782 -2.2245 -2.2245 -0.1122 -0.0894 0.2030 0.2290 2.9146 3.0038 3.1444 3.2735 3.6876 3.7241 5.5303 5.5892 5.7922 5.8489 8.1550 8.1661 10.9681 11.0020 12.7330 12.7354 k = 0.2011 0.3484 0.5322 ( 4676 PWs) bands (ev): -40.1371 -40.1371 -8.9822 -8.9822 -2.2302 -2.2302 -0.0954 -0.0733 0.2127 0.2379 2.8904 2.9676 3.1416 3.2590 3.6470 3.6844 5.5427 5.6003 5.7976 5.8531 8.2598 8.2708 11.1163 11.1499 12.6598 12.6620 k = 0.1954 0.3384 0.5322 ( 4672 PWs) bands (ev): -40.1371 -40.1371 -8.9863 -8.9863 -2.2360 -2.2360 -0.0780 -0.0565 0.2225 0.2469 2.8623 2.9273 3.1399 3.2450 3.6109 3.6483 5.5556 5.6119 5.8033 5.8575 8.3681 8.3791 11.2667 11.3001 12.5876 12.5897 k = 0.1897 0.3285 0.5322 ( 4672 PWs) bands (ev): -40.1372 -40.1372 -8.9905 -8.9905 -2.2421 -2.2421 -0.0599 -0.0391 0.2324 0.2559 2.8300 2.8837 3.1391 3.2319 3.5790 3.6158 5.5690 5.6238 5.8092 5.8621 8.4797 8.4905 11.4193 11.4525 12.5166 12.5186 k = 0.1839 0.3185 0.5322 ( 4672 PWs) bands (ev): -40.1373 -40.1373 -8.9948 -8.9948 -2.2483 -2.2483 -0.0412 -0.0211 0.2423 0.2650 2.7938 2.8376 3.1389 3.2202 3.5510 3.5865 5.5828 5.6361 5.8154 5.8668 8.5941 8.6048 11.5740 11.6069 12.4469 12.4487 k = 0.1782 0.3086 0.5322 ( 4668 PWs) bands (ev): -40.1374 -40.1374 -8.9992 -8.9992 -2.2547 -2.2547 -0.0220 -0.0025 0.2522 0.2742 2.7542 2.7894 3.1393 3.2100 3.5265 3.5603 5.5970 5.6488 5.8218 5.8718 8.7111 8.7216 11.7306 11.7633 12.3785 12.3802 k = 0.1724 0.2986 0.5322 ( 4664 PWs) bands (ev): -40.1374 -40.1374 -9.0036 -9.0036 -2.2613 -2.2613 -0.0024 0.0165 0.2622 0.2833 2.7116 2.7397 3.1400 3.2014 3.5051 3.5368 5.6116 5.6617 5.8284 5.8769 8.8303 8.8406 11.8891 11.9215 12.3115 12.3131 k = 0.1667 0.2887 0.5322 ( 4664 PWs) bands (ev): -40.1375 -40.1375 -9.0081 -9.0081 -2.2680 -2.2680 0.0176 0.0359 0.2721 0.2925 2.6669 2.6892 3.1410 3.1941 3.4862 3.5157 5.6265 5.6750 5.8352 5.8822 8.9515 8.9615 12.0493 12.0815 12.2460 12.2475 k = 0.1609 0.2787 0.5322 ( 4660 PWs) bands (ev): -40.1376 -40.1376 -9.0126 -9.0126 -2.2748 -2.2748 0.0380 0.0556 0.2819 0.3016 2.6206 2.6383 3.1422 3.1882 3.4696 3.4966 5.6416 5.6884 5.8422 5.8876 9.0743 9.0841 12.1819 12.1832 12.2112 12.2431 k = 0.1552 0.2688 0.5322 ( 4660 PWs) bands (ev): -40.1377 -40.1377 -9.0171 -9.0171 -2.2817 -2.2816 0.0586 0.0756 0.2917 0.3106 2.5733 2.5874 3.1436 3.1835 3.4547 3.4795 5.6571 5.7021 5.8494 5.8932 9.1985 9.2080 12.1194 12.1207 12.3745 12.4062 k = 0.1494 0.2588 0.5322 ( 4660 PWs) bands (ev): -40.1377 -40.1377 -9.0216 -9.0216 -2.2886 -2.2886 0.0793 0.0957 0.3015 0.3195 2.5257 2.5368 3.1452 3.1797 3.4415 3.4639 5.6728 5.7160 5.8567 5.8988 9.3237 9.3328 12.0585 12.0596 12.5391 12.5705 k = 0.1437 0.2489 0.5322 ( 4664 PWs) bands (ev): -40.1378 -40.1378 -9.0262 -9.0262 -2.2956 -2.2956 0.1002 0.1160 0.3111 0.3284 2.4781 2.4869 3.1468 3.1766 3.4296 3.4498 5.6886 5.7300 5.8642 5.9046 9.4496 9.4583 11.9991 12.0002 12.7049 12.7360 k = 0.1379 0.2389 0.5322 ( 4660 PWs) bands (ev): -40.1379 -40.1379 -9.0306 -9.0306 -2.3026 -2.3026 0.1211 0.1363 0.3205 0.3371 2.4310 2.4380 3.1484 3.1743 3.4188 3.4369 5.7046 5.7440 5.8719 5.9104 9.5758 9.5841 11.9415 11.9424 12.8716 12.9023 k = 0.1322 0.2289 0.5322 ( 4662 PWs) bands (ev): -40.1380 -40.1380 -9.0351 -9.0351 -2.3096 -2.3096 0.1420 0.1565 0.3298 0.3456 2.3846 2.3902 3.1501 3.1724 3.4091 3.4252 5.7206 5.7581 5.8796 5.9162 9.7020 9.7099 11.8855 11.8864 13.0389 13.0694 k = 0.1264 0.2190 0.5322 ( 4662 PWs) bands (ev): -40.1381 -40.1381 -9.0394 -9.0394 -2.3166 -2.3165 0.1627 0.1766 0.3390 0.3540 2.3393 2.3438 3.1517 3.1709 3.4003 3.4146 5.7367 5.7721 5.8874 5.9221 9.8278 9.8353 11.8312 11.8320 13.2067 13.2367 k = 0.1207 0.2090 0.5322 ( 4650 PWs) bands (ev): -40.1381 -40.1381 -9.0437 -9.0437 -2.3235 -2.3234 0.1832 0.1964 0.3480 0.3622 2.2953 2.2989 3.1532 3.1697 3.3923 3.4049 5.7527 5.7861 5.8953 5.9281 9.9529 9.9600 11.7787 11.7794 13.3746 13.4041 k = 0.1149 0.1991 0.5322 ( 4650 PWs) bands (ev): -40.1382 -40.1382 -9.0479 -9.0479 -2.3303 -2.3303 0.2034 0.2160 0.3567 0.3702 2.2528 2.2556 3.1546 3.1687 3.3851 3.3961 5.7686 5.7999 5.9033 5.9340 10.0769 10.0834 11.7281 11.7287 13.5421 13.5711 k = 0.1092 0.1891 0.5322 ( 4642 PWs) bands (ev): -40.1383 -40.1383 -9.0520 -9.0520 -2.3370 -2.3370 0.2232 0.2351 0.3653 0.3779 2.2118 2.2140 3.1559 3.1679 3.3787 3.3881 5.7843 5.8134 5.9113 5.9399 10.1992 10.2053 11.6793 11.6798 13.7088 13.7373 k = 0.1034 0.1792 0.5322 ( 4650 PWs) bands (ev): -40.1384 -40.1384 -9.0560 -9.0560 -2.3435 -2.3435 0.2426 0.2537 0.3736 0.3855 2.1726 2.1743 3.1570 3.1672 3.3729 3.3810 5.7998 5.8267 5.9193 5.9457 10.3196 10.3251 11.6323 11.6328 13.8742 13.9020 k = 0.0977 0.1692 0.5322 ( 4658 PWs) bands (ev): -40.1384 -40.1384 -9.0598 -9.0598 -2.3499 -2.3499 0.2613 0.2718 0.3817 0.3928 2.1351 2.1365 3.1580 3.1665 3.3677 3.3746 5.8149 5.8396 5.9273 5.9515 10.4375 10.4425 11.5874 11.5878 14.0376 14.0646 k = 0.0920 0.1593 0.5322 ( 4658 PWs) bands (ev): -40.1385 -40.1385 -9.0635 -9.0635 -2.3561 -2.3561 0.2794 0.2892 0.3896 0.3998 2.0996 2.1006 3.1588 3.1658 3.3631 3.3688 5.8297 5.8520 5.9353 5.9573 10.5524 10.5569 11.5445 11.5448 14.1983 14.2244 k = 0.0862 0.1493 0.5322 ( 4666 PWs) bands (ev): -40.1386 -40.1386 -9.0671 -9.0671 -2.3621 -2.3621 0.2968 0.3058 0.3972 0.4066 2.0660 2.0668 3.1594 3.1651 3.3590 3.3638 5.8440 5.8639 5.9433 5.9629 10.6639 10.6678 11.5036 11.5039 14.3553 14.3803 k = 0.0805 0.1394 0.5322 ( 4670 PWs) bands (ev): -40.1386 -40.1386 -9.0704 -9.0704 -2.3678 -2.3678 0.3134 0.3215 0.4047 0.4131 2.0344 2.0350 3.1598 3.1644 3.3555 3.3594 5.8577 5.8752 5.9512 5.9685 10.7714 10.7748 11.4649 11.4652 14.5076 14.5314 k = 0.0747 0.1294 0.5322 ( 4670 PWs) bands (ev): -40.1387 -40.1387 -9.0736 -9.0736 -2.3732 -2.3732 0.3290 0.3363 0.4118 0.4194 2.0049 2.0054 3.1600 3.1637 3.3524 3.3555 5.8707 5.8858 5.9590 5.9739 10.8745 10.8774 11.4284 11.4286 14.6540 14.6765 k = 0.0690 0.1195 0.5322 ( 4666 PWs) bands (ev): -40.1387 -40.1387 -9.0766 -9.0766 -2.3784 -2.3784 0.3436 0.3500 0.4188 0.4255 1.9775 1.9778 3.1601 3.1629 3.3498 3.3522 5.8830 5.8957 5.9666 5.9792 10.9725 10.9749 11.3942 11.3944 14.7933 14.8141 k = 0.0632 0.1095 0.5322 ( 4666 PWs) bands (ev): -40.1388 -40.1388 -9.0794 -9.0794 -2.3832 -2.3832 0.3571 0.3626 0.4256 0.4312 1.9522 1.9525 3.1600 3.1622 3.3475 3.3494 5.8944 5.9049 5.9741 5.9844 11.0650 11.0669 11.3624 11.3625 14.9239 14.9428 k = 0.0575 0.0995 0.5322 ( 4666 PWs) bands (ev): -40.1388 -40.1388 -9.0820 -9.0820 -2.3877 -2.3877 0.3694 0.3740 0.4321 0.4368 1.9290 1.9292 3.1598 3.1614 3.3456 3.3470 5.9049 5.9133 5.9812 5.9895 11.1514 11.1530 11.3330 11.3331 15.0445 15.0613 k = 0.0517 0.0896 0.5322 ( 4658 PWs) bands (ev): -40.1389 -40.1389 -9.0844 -9.0844 -2.3919 -2.3919 0.3805 0.3841 0.4384 0.4422 1.9081 1.9082 3.1595 3.1606 3.3440 3.3450 5.9145 5.9208 5.9880 5.9943 11.2313 11.2325 11.3061 11.3062 15.1535 15.1679 k = 0.0460 0.0796 0.5322 ( 4662 PWs) bands (ev): -40.1389 -40.1389 -9.0865 -9.0865 -2.3956 -2.3956 0.3902 0.3930 0.4444 0.4473 1.8893 1.8893 3.1591 3.1599 3.3427 3.3434 5.9230 5.9276 5.9944 5.9990 11.2818 11.2819 11.3042 11.3051 15.2496 15.2615 k = 0.0402 0.0697 0.5322 ( 4674 PWs) bands (ev): -40.1390 -40.1390 -9.0884 -9.0884 -2.3990 -2.3990 0.3986 0.4006 0.4501 0.4521 1.8726 1.8727 3.1587 3.1592 3.3416 3.3421 5.9304 5.9336 6.0002 6.0034 11.2602 11.2602 11.3696 11.3702 15.3316 15.3409 k = 0.0345 0.0597 0.5322 ( 4670 PWs) bands (ev): -40.1390 -40.1390 -9.0901 -9.0901 -2.4019 -2.4019 0.4057 0.4070 0.4553 0.4566 1.8582 1.8583 3.1582 3.1586 3.3408 3.3410 5.9367 5.9388 6.0054 6.0075 11.2413 11.2413 11.4271 11.4275 15.3990 15.4055 k = 0.0287 0.0498 0.5322 ( 4666 PWs) bands (ev): -40.1390 -40.1390 -9.0915 -9.0915 -2.4044 -2.4044 0.4115 0.4123 0.4599 0.4607 1.8460 1.8460 3.1578 3.1580 3.3401 3.3402 5.9420 5.9432 6.0100 6.0112 11.2252 11.2252 11.4764 11.4766 15.4516 15.4556 k = 0.0230 0.0398 0.5322 ( 4670 PWs) bands (ev): -40.1390 -40.1390 -9.0927 -9.0927 -2.4065 -2.4065 0.4161 0.4165 0.4638 0.4642 1.8360 1.8360 3.1574 3.1575 3.3395 3.3396 5.9462 5.9468 6.0138 6.0144 11.2119 11.2119 11.5172 11.5173 15.4905 15.4926 k = 0.0172 0.0299 0.5322 ( 4650 PWs) bands (ev): -40.1390 -40.1390 -9.0936 -9.0936 -2.4081 -2.4081 0.4196 0.4197 0.4670 0.4672 1.8283 1.8283 3.1571 3.1572 3.3391 3.3392 5.9494 5.9497 6.0167 6.0170 11.2016 11.2016 11.5491 11.5492 15.5165 15.5171 k = 0.0115 0.0199 0.5322 ( 4644 PWs) bands (ev): -40.1390 -40.1390 -9.0943 -9.0943 -2.4093 -2.4093 0.4220 0.4220 0.4693 0.4693 1.8227 1.8227 3.1569 3.1569 3.3389 3.3389 5.9517 5.9517 6.0189 6.0189 11.1941 11.1941 11.5721 11.5721 15.5151 15.5153 k = 0.0057 0.0100 0.5322 ( 4636 PWs) bands (ev): -40.1390 -40.1390 -9.0946 -9.0946 -2.4100 -2.4100 0.4234 0.4234 0.4707 0.4707 1.8194 1.8194 3.1567 3.1567 3.3387 3.3387 5.9530 5.9530 6.0201 6.0201 11.1897 11.1897 11.5859 11.5859 15.5134 15.5135 k = 0.0000 0.0000 0.5322 ( 4628 PWs) bands (ev): -40.1390 -40.1390 -9.0948 -9.0948 -2.4102 -2.4102 0.4238 0.4238 0.4712 0.4712 1.8182 1.8182 3.1567 3.1567 3.3386 3.3386 5.9534 5.9534 6.0206 6.0206 11.1882 11.1882 11.5906 11.5906 15.5126 15.5126 k = 0.5000 0.2887 0.5322 ( 4672 PWs) bands (ev): -40.1366 -40.1366 -8.9533 -8.9533 -2.1893 -2.1893 -0.2482 -0.2482 0.2135 0.2135 2.8652 2.8652 3.5228 3.5228 4.3910 4.3910 5.5045 5.5045 5.7926 5.7926 6.3636 6.3636 12.8209 12.8209 12.9480 12.9480 k = 0.5000 0.2887 0.5206 ( 4664 PWs) bands (ev): -40.1366 -40.1366 -8.9551 -8.9551 -2.1853 -2.1853 -0.2474 -0.2474 0.2145 0.2146 2.8650 2.8651 3.5227 3.5228 4.3903 4.3908 5.4917 5.4936 5.7888 5.7898 6.3756 6.3763 12.8060 12.8070 12.9509 12.9510 k = 0.5000 0.2887 0.5090 ( 4656 PWs) bands (ev): -40.1366 -40.1366 -8.9602 -8.9602 -2.1735 -2.1734 -0.2450 -0.2449 0.2177 0.2178 2.8646 2.8649 3.5226 3.5227 4.3887 4.3897 5.4570 5.4606 5.7787 5.7805 6.4105 6.4116 12.7675 12.7692 12.9597 12.9598 k = 0.5000 0.2887 0.4975 ( 4658 PWs) bands (ev): -40.1366 -40.1366 -8.9687 -8.9687 -2.1538 -2.1536 -0.2410 -0.2409 0.2231 0.2232 2.8639 2.8644 3.5223 3.5226 4.3863 4.3878 5.4049 5.4097 5.7625 5.7648 6.4637 6.4652 12.7145 12.7165 12.9742 12.9744 k = 0.5000 0.2887 0.4859 ( 4660 PWs) bands (ev): -40.1366 -40.1366 -8.9806 -8.9805 -2.1264 -2.1262 -0.2354 -0.2352 0.2306 0.2308 2.8631 2.8638 3.5220 3.5224 4.3830 4.3850 5.3401 5.3457 5.7405 5.7430 6.5303 6.5321 12.6535 12.6558 12.9943 12.9946 k = 0.5000 0.2887 0.4743 ( 4668 PWs) bands (ev): -40.1366 -40.1366 -8.9956 -8.9955 -2.0914 -2.0911 -0.2281 -0.2279 0.2402 0.2404 2.8620 2.8629 3.5216 3.5221 4.3788 4.3813 5.2665 5.2728 5.7127 5.7154 6.6064 6.6082 12.5883 12.5907 13.0198 13.0201 k = 0.5000 0.2887 0.4628 ( 4668 PWs) bands (ev): -40.1367 -40.1367 -9.0136 -9.0136 -2.0489 -2.0485 -0.2193 -0.2190 0.2519 0.2522 2.8608 2.8618 3.5212 3.5217 4.3737 4.3766 5.1869 5.1937 5.6793 5.6822 6.6890 6.6908 12.5206 12.5231 13.0505 13.0508 k = 0.5000 0.2887 0.4512 ( 4672 PWs) bands (ev): -40.1367 -40.1367 -9.0345 -9.0345 -1.9992 -1.9987 -0.2089 -0.2086 0.2658 0.2662 2.8593 2.8605 3.5206 3.5212 4.3676 4.3710 5.1033 5.1105 5.6405 5.6435 6.7762 6.7779 12.4514 12.4541 13.0859 13.0863 k = 0.5000 0.2887 0.4396 ( 4664 PWs) bands (ev): -40.1367 -40.1367 -9.0581 -9.0580 -1.9425 -1.9419 -0.1969 -0.1965 0.2818 0.2822 2.8576 2.8590 3.5200 3.5207 4.3606 4.3645 5.0171 5.0246 5.5964 5.5996 6.8665 6.8681 12.3814 12.3841 13.1259 13.1263 k = 0.5000 0.2887 0.4280 ( 4672 PWs) bands (ev): -40.1367 -40.1367 -9.0842 -9.0841 -1.8790 -1.8783 -0.1834 -0.1829 0.3000 0.3004 2.8557 2.8572 3.5193 3.5201 4.3525 4.3569 4.9291 4.9370 5.5474 5.5508 6.9590 6.9605 12.3107 12.3135 13.1700 13.1704 k = 0.5000 0.2887 0.4165 ( 4670 PWs) bands (ev): -40.1368 -40.1368 -9.1125 -9.1124 -1.8090 -1.8082 -0.1683 -0.1678 0.3202 0.3207 2.8537 2.8553 3.5186 3.5195 4.3432 4.3481 4.8403 4.8485 5.4937 5.4973 7.0531 7.0543 12.2396 12.2424 13.2178 13.2182 k = 0.5000 0.2887 0.4049 ( 4674 PWs) bands (ev): -40.1368 -40.1368 -9.1428 -9.1428 -1.7328 -1.7319 -0.1517 -0.1510 0.3425 0.3431 2.8514 2.8532 3.5177 3.5187 4.3327 4.3381 4.7511 4.7597 5.4356 5.4393 7.1481 7.1491 12.1681 12.1709 13.2689 13.2693 k = 0.5000 0.2887 0.3933 ( 4674 PWs) bands (ev): -40.1369 -40.1369 -9.1750 -9.1750 -1.6506 -1.6496 -0.1336 -0.1328 0.3670 0.3676 2.8490 2.8509 3.5168 3.5179 4.3205 4.3265 4.6622 4.6712 5.3733 5.3772 7.2438 7.2445 12.0962 12.0990 13.3228 13.3232 k = 0.5000 0.2887 0.3818 ( 4670 PWs) bands (ev): -40.1369 -40.1369 -9.2088 -9.2087 -1.5628 -1.5617 -0.1140 -0.1131 0.3935 0.3942 2.8464 2.8484 3.5158 3.5171 4.3063 4.3127 4.5744 4.5838 5.3072 5.3113 7.3397 7.3402 12.0239 12.0267 13.3791 13.3795 k = 0.5000 0.2887 0.3702 ( 4690 PWs) bands (ev): -40.1370 -40.1370 -9.2438 -9.2438 -1.4698 -1.4685 -0.0929 -0.0919 0.4221 0.4229 2.8436 2.8458 3.5148 3.5161 4.2886 4.2956 4.4891 4.4989 5.2375 5.2419 7.4356 7.4358 11.9512 11.9540 13.4372 13.4377 k = 0.5000 0.2887 0.3586 ( 4680 PWs) bands (ev): -40.1370 -40.1370 -9.2800 -9.2800 -1.3717 -1.3703 -0.0704 -0.0692 0.4527 0.4536 2.8406 2.8430 3.5136 3.5150 4.2645 4.2714 4.4102 4.4198 5.1645 5.1692 7.5312 7.5312 11.8779 11.8808 13.4969 13.4974 k = 0.5000 0.2887 0.3471 ( 4676 PWs) bands (ev): -40.1371 -40.1371 -9.3171 -9.3170 -1.2690 -1.2674 -0.0465 -0.0451 0.4854 0.4863 2.8375 2.8400 3.5124 3.5139 4.2269 4.2314 4.3464 4.3536 5.0885 5.0935 7.6261 7.6264 11.8042 11.8070 13.5575 13.5580 k = 0.5000 0.2887 0.3355 ( 4682 PWs) bands (ev): -40.1371 -40.1371 -9.3548 -9.3548 -1.1620 -1.1601 -0.0212 -0.0195 0.5202 0.5211 2.8342 2.8368 3.5111 3.5126 4.1685 4.1686 4.3051 4.3078 5.0098 5.0151 7.7203 7.7209 11.7299 11.7327 13.6186 13.6191 k = 0.5000 0.2887 0.3239 ( 4692 PWs) bands (ev): -40.1372 -40.1372 -9.3930 -9.3930 -1.0509 -1.0488 0.0054 0.0074 0.5569 0.5580 2.8307 2.8335 3.5096 3.5112 4.0912 4.0947 4.2771 4.2777 4.9287 4.9343 7.8138 7.8146 11.6550 11.6578 13.6797 13.6803 k = 0.5000 0.2887 0.3124 ( 4686 PWs) bands (ev): -40.1372 -40.1372 -9.4315 -9.4314 -0.9363 -0.9337 0.0334 0.0357 0.5957 0.5968 2.8272 2.8300 3.5080 3.5096 4.0088 4.0143 4.2527 4.2551 4.8453 4.8514 7.9062 7.9073 11.5795 11.5822 13.7406 13.7411 k = 0.5000 0.2887 0.3008 ( 4678 PWs) bands (ev): -40.1373 -40.1373 -9.4700 -9.4699 -0.8183 -0.8153 0.0626 0.0653 0.6364 0.6376 2.8234 2.8264 3.5062 3.5077 3.9248 3.9317 4.2304 4.2338 4.7600 4.7665 7.9974 7.9988 11.5033 11.5060 13.8007 13.8012 k = 0.5000 0.2887 0.2892 ( 4664 PWs) bands (ev): -40.1373 -40.1373 -9.5083 -9.5082 -0.6973 -0.6938 0.0930 0.0962 0.6791 0.6804 2.8195 2.8227 3.5042 3.5053 3.8408 3.8490 4.2082 4.2123 4.6730 4.6800 8.0873 8.0889 11.4266 11.4293 13.8596 13.8602 k = 0.5000 0.2887 0.2777 ( 4664 PWs) bands (ev): -40.1374 -40.1374 -9.5464 -9.5463 -0.5737 -0.5695 0.1245 0.1285 0.7238 0.7251 2.8155 2.8187 3.5017 3.5021 3.7575 3.7672 4.1856 4.1901 4.5846 4.5922 8.1757 8.1775 11.3493 11.3519 13.9172 13.9177 k = 0.5000 0.2887 0.2661 ( 4676 PWs) bands (ev): -40.1375 -40.1375 -9.5840 -9.5839 -0.4480 -0.4429 0.1572 0.1621 0.7703 0.7717 2.8113 2.8147 3.4970 3.4982 3.6757 3.6879 4.1621 4.1668 4.4948 4.5032 8.2623 8.2644 11.2716 11.2741 13.9729 13.9735 k = 0.5000 0.2887 0.2545 ( 4684 PWs) bands (ev): -40.1375 -40.1375 -9.6210 -9.6209 -0.3206 -0.3142 0.1908 0.1971 0.8188 0.8203 2.8069 2.8104 3.4869 3.4919 3.5976 3.6144 4.1374 4.1422 4.4042 4.4135 8.3471 8.3494 11.1934 11.1958 14.0266 14.0272 k = 0.5000 0.2887 0.2429 ( 4680 PWs) bands (ev): -40.1376 -40.1376 -9.6572 -9.6571 -0.1920 -0.1837 0.2255 0.2336 0.8691 0.8707 2.8024 2.8060 3.4609 3.4717 3.5342 3.5578 4.1112 4.1159 4.3128 4.3234 8.4298 8.4323 11.1150 11.1173 14.0781 14.0786 k = 0.5000 0.2887 0.2314 ( 4686 PWs) bands (ev): -40.1376 -40.1376 -9.6925 -9.6924 -0.0631 -0.0519 0.2610 0.2721 0.9213 0.9230 2.7976 2.8014 3.4069 3.4141 3.5093 3.5303 4.0830 4.0873 4.2214 4.2336 8.5103 8.5129 11.0365 11.0388 14.1271 14.1277 k = 0.5000 0.2887 0.2198 ( 4686 PWs) bands (ev): -40.1377 -40.1377 -9.7268 -9.7267 0.0645 0.0809 0.2974 0.3137 0.9753 0.9771 2.7927 2.7966 3.3374 3.3405 3.5014 3.5196 4.0513 4.0546 4.1316 4.1461 8.5885 8.5912 10.9581 10.9603 14.1736 14.1741 k = 0.5000 0.2887 0.2082 ( 4686 PWs) bands (ev): -40.1378 -40.1378 -9.7600 -9.7599 0.1870 0.2141 0.3347 0.3619 1.0311 1.0331 2.7874 2.7915 3.2640 3.2651 3.4963 3.5142 4.0063 4.0101 4.0531 4.0691 8.6640 8.6668 10.8801 10.8822 14.2174 14.2178 k = 0.5000 0.2887 0.1967 ( 4678 PWs) bands (ev): -40.1378 -40.1378 -9.7919 -9.7918 0.2935 0.3448 0.3754 0.4268 1.0887 1.0907 2.7819 2.7862 3.1903 3.1904 3.4915 3.5106 3.9286 3.9391 4.0056 4.0174 8.7367 8.7396 10.8028 10.8048 14.2584 14.2588 k = 0.5000 0.2887 0.1851 ( 4682 PWs) bands (ev): -40.1379 -40.1379 -9.8224 -9.8224 0.3693 0.4076 0.4843 0.5228 1.1480 1.1501 2.7759 2.7805 3.1171 3.1176 3.4857 3.5077 3.8384 3.8547 3.9691 3.9787 8.8066 8.8095 10.7265 10.7283 14.2965 14.2970 k = 0.5000 0.2887 0.1735 ( 4678 PWs) bands (ev): -40.1379 -40.1379 -9.8516 -9.8515 0.4229 0.4465 0.6169 0.6409 1.2089 1.2112 2.7695 2.7743 3.0456 3.0463 3.4779 3.5049 3.7462 3.7690 3.9334 3.9420 8.8732 8.8762 10.6515 10.6532 14.3319 14.3324 k = 0.5000 0.2887 0.1620 ( 4674 PWs) bands (ev): -40.1380 -40.1379 -9.8792 -9.8791 0.4680 0.4848 0.7492 0.7666 1.2715 1.2740 2.7624 2.7676 2.9763 2.9769 3.4654 3.5018 3.6541 3.6871 3.8968 3.9049 8.9366 8.9396 10.5783 10.5799 14.3645 14.3650 k = 0.5000 0.2887 0.1504 ( 4674 PWs) bands (ev): -40.1380 -40.1380 -9.9052 -9.9052 0.5097 0.5229 0.8803 0.8941 1.3357 1.3383 2.7543 2.7602 2.9096 2.9097 3.4425 3.4958 3.5650 3.6154 3.8591 3.8669 8.9965 8.9994 10.5072 10.5087 14.3944 14.3948 k = 0.5000 0.2887 0.1388 ( 4678 PWs) bands (ev): -40.1380 -40.1380 -9.9296 -9.9295 0.5497 0.5606 1.0095 1.0212 1.4014 1.4042 2.7447 2.7516 2.8453 2.8461 3.3995 3.4563 3.5097 3.5640 3.8205 3.8280 9.0527 9.0556 10.4388 10.4402 14.4216 14.4219 k = 0.5000 0.2887 0.1273 ( 4676 PWs) bands (ev): -40.1381 -40.1381 -9.9522 -9.9521 0.5883 0.5975 1.1364 1.1467 1.4686 1.4716 2.7314 2.7406 2.7851 2.7881 3.3346 3.3706 3.5011 3.5349 3.7811 3.7883 9.1052 9.1079 10.3735 10.3747 14.4461 14.4465 k = 0.5000 0.2887 0.1157 ( 4676 PWs) bands (ev): -40.1381 -40.1381 -9.9730 -9.9730 0.6255 0.6335 1.2604 1.2697 1.5371 1.5403 2.7046 2.7144 2.7419 2.7455 3.2572 3.2810 3.4968 3.5187 3.7414 3.7484 9.1536 9.1562 10.3118 10.3129 14.4682 14.4685 k = 0.5000 0.2887 0.1041 ( 4688 PWs) bands (ev): -40.1382 -40.1382 -9.9920 -9.9920 0.6612 0.6682 1.3807 1.3893 1.6070 1.6104 2.6585 2.6636 2.7240 2.7250 3.1751 3.1920 3.4925 3.5076 3.7021 3.7089 9.1979 9.2004 10.2541 10.2551 14.4878 14.4880 k = 0.5000 0.2887 0.0926 ( 4684 PWs) bands (ev): -40.1382 -40.1382 -10.0092 -10.0091 0.6950 0.7011 1.4966 1.5046 1.6780 1.6816 2.6093 2.6124 2.7072 2.7101 3.0919 3.1043 3.4871 3.4981 3.6644 3.6708 9.2380 9.2402 10.2010 10.2019 14.5050 14.5053 k = 0.5000 0.2887 0.0810 ( 4682 PWs) bands (ev): -40.1382 -40.1382 -10.0244 -10.0243 0.7265 0.7318 1.6072 1.6147 1.7499 1.7537 2.5629 2.5648 2.6892 2.6933 3.0097 3.0190 3.4798 3.4879 3.6297 3.6358 9.2737 9.2757 10.1529 10.1537 14.5200 14.5202 k = 0.5000 0.2887 0.0694 ( 4694 PWs) bands (ev): -40.1383 -40.1383 -10.0376 -10.0376 0.7553 0.7599 1.7114 1.7184 1.8224 1.8263 2.5206 2.5214 2.6683 2.6734 2.9302 2.9368 3.4694 3.4755 3.6000 3.6055 9.3049 9.3067 10.1102 10.1109 14.5328 14.5330 k = 0.5000 0.2887 0.0578 ( 4698 PWs) bands (ev): -40.1383 -40.1383 -10.0489 -10.0488 0.7810 0.7848 1.8081 1.8145 1.8947 1.8986 2.4830 2.4831 2.6432 2.6494 2.8552 2.8594 3.4554 3.4601 3.5770 3.5818 9.3315 9.3330 10.0734 10.0739 14.5435 14.5436 k = 0.5000 0.2887 0.0463 ( 4700 PWs) bands (ev): -40.1383 -40.1383 -10.0581 -10.0581 0.8030 0.8061 1.8961 1.9016 1.9652 1.9688 2.4496 2.4507 2.6130 2.6202 2.7874 2.7895 3.4386 3.4422 3.5611 3.5650 9.3534 9.3546 10.0428 10.0432 14.5521 14.5522 k = 0.5000 0.2887 0.0347 ( 4708 PWs) bands (ev): -40.1383 -40.1383 -10.0653 -10.0653 0.8208 0.8232 1.9736 1.9784 2.0307 2.0341 2.4216 2.4236 2.5777 2.5856 2.7304 2.7307 3.4216 3.4242 3.5511 3.5540 9.3705 9.3715 10.0186 10.0189 14.5588 14.5589 k = 0.5000 0.2887 0.0231 ( 4712 PWs) bands (ev): -40.1383 -40.1383 -10.0705 -10.0705 0.8340 0.8356 2.0378 2.0417 2.0869 2.0899 2.3990 2.4013 2.5410 2.5482 2.6866 2.6872 3.4072 3.4090 3.5453 3.5473 9.3829 9.3835 10.0012 10.0014 14.5635 14.5636 k = 0.5000 0.2887 0.0116 ( 4712 PWs) bands (ev): -40.1383 -40.1383 -10.0736 -10.0736 0.8423 0.8430 2.0825 2.0848 2.1278 2.1299 2.3826 2.3843 2.5122 2.5167 2.6594 2.6600 3.3978 3.3987 3.5425 3.5435 9.3904 9.3907 9.9907 9.9908 14.5663 14.5664 k = 0.5000 0.2887-0.0000 ( 4704 PWs) bands (ev): -40.1383 -40.1383 -10.0746 -10.0746 0.8453 0.8453 2.0995 2.0995 2.1445 2.1445 2.3765 2.3765 2.5027 2.5027 2.6504 2.6504 3.3948 3.3948 3.5420 3.5420 9.3930 9.3930 9.9872 9.9872 14.5673 14.5673 k = 0.3333 0.5774-0.0000 ( 4665 PWs) bands (ev): -40.1380 -40.1380 -10.0527 -10.0527 0.9407 0.9625 1.5208 1.5387 2.1424 2.1428 2.3898 2.4231 2.4840 2.5197 3.1724 3.1732 3.2742 3.3100 3.4423 3.4700 10.0657 10.0798 10.2893 10.3034 11.8359 11.8359 k = 0.3333 0.5774 0.0116 ( 4665 PWs) bands (ev): -40.1380 -40.1380 -10.0517 -10.0517 0.9376 0.9595 1.5154 1.5339 2.1289 2.1294 2.3961 2.4277 2.4887 2.5236 3.1817 3.1825 3.2747 3.3111 3.4427 3.4707 10.0628 10.0769 10.2889 10.3030 11.8404 11.8405 k = 0.3333 0.5774 0.0231 ( 4665 PWs) bands (ev): -40.1380 -40.1380 -10.0486 -10.0486 0.9282 0.9506 1.4996 1.5196 2.0902 2.0908 2.4139 2.4411 2.5025 2.5351 3.2081 3.2089 3.2761 3.3146 3.4438 3.4730 10.0541 10.0683 10.2875 10.3018 11.8541 11.8542 k = 0.3333 0.5774 0.0347 ( 4665 PWs) bands (ev): -40.1380 -40.1380 -10.0435 -10.0435 0.9130 0.9362 1.4746 1.4968 2.0301 2.0311 2.4416 2.4622 2.5243 2.5540 3.2483 3.2492 3.2786 3.3204 3.4456 3.4769 10.0397 10.0541 10.2852 10.2997 11.8767 11.8768 k = 0.3333 0.5774 0.0463 ( 4674 PWs) bands (ev): -40.1379 -40.1379 -10.0363 -10.0363 0.8925 0.9165 1.4419 1.4668 1.9533 1.9547 2.4773 2.4903 2.5525 2.5798 3.2822 3.2981 3.2992 3.3288 3.4483 3.4826 10.0197 10.0343 10.2820 10.2967 11.9082 11.9083 k = 0.3333 0.5774 0.0578 ( 4674 PWs) bands (ev): -40.1379 -40.1379 -10.0270 -10.0270 0.8671 0.8923 1.4032 1.4309 1.8634 1.8652 2.5190 2.5246 2.5855 2.6118 3.2872 3.3400 3.3538 3.3552 3.4522 3.4906 9.9942 10.0090 10.2777 10.2928 11.9484 11.9485 k = 0.3333 0.5774 0.0694 ( 4668 PWs) bands (ev): -40.1379 -40.1379 -10.0158 -10.0158 0.8377 0.8640 1.3598 1.3905 1.7634 1.7657 2.5643 2.5652 2.6219 2.6491 3.2936 3.3545 3.4119 3.4130 3.4588 3.5019 9.9634 9.9786 10.2723 10.2878 11.9969 11.9970 k = 0.3333 0.5774 0.0810 ( 4662 PWs) bands (ev): -40.1379 -40.1379 -10.0026 -10.0026 0.8047 0.8323 1.3129 1.3465 1.6555 1.6585 2.6089 2.6145 2.6606 2.6901 3.3019 3.3725 3.4526 3.4667 3.4861 3.5202 9.9276 9.9430 10.2657 10.2817 12.0536 12.0537 k = 0.3333 0.5774 0.0926 ( 4665 PWs) bands (ev): -40.1378 -40.1378 -9.9874 -9.9874 0.7689 0.7977 1.2633 1.3001 1.5413 1.5454 2.6575 2.6655 2.7004 2.7336 3.3123 3.3947 3.4633 3.5054 3.5438 3.5575 9.8868 9.9027 10.2578 10.2744 12.1180 12.1181 k = 0.3333 0.5774 0.1041 ( 4659 PWs) bands (ev): -40.1378 -40.1378 -9.9703 -9.9703 0.7308 0.7608 1.2114 1.2519 1.4222 1.4280 2.7094 2.7172 2.7403 2.7785 3.3255 3.4215 3.4717 3.5292 3.6043 3.6118 9.8415 9.8578 10.2484 10.2657 12.1897 12.1898 k = 0.3333 0.5774 0.1157 ( 4671 PWs) bands (ev): -40.1378 -40.1378 -9.9513 -9.9513 0.6909 0.7222 1.1566 1.2025 1.2990 1.3085 2.7638 2.7684 2.7788 2.8238 3.3419 3.4533 3.4812 3.5515 3.6641 3.6697 9.7918 9.8085 10.2375 10.2555 12.2685 12.2685 k = 0.3333 0.5774 0.1273 ( 4683 PWs) bands (ev): -40.1378 -40.1378 -9.9305 -9.9305 0.6496 0.6821 1.0948 1.1525 1.1726 1.1922 2.8148 2.8182 2.8199 2.8686 3.3625 3.4906 3.4925 3.5764 3.7222 3.7271 9.7380 9.7552 10.2248 10.2437 12.3537 12.3538 k = 0.3333 0.5774 0.1388 ( 4683 PWs) bands (ev): -40.1377 -40.1377 -9.9079 -9.9079 0.6072 0.6412 1.0103 1.0438 1.0960 1.1022 2.8476 2.8657 2.8768 2.9117 3.3881 3.5060 3.5334 3.6051 3.7784 3.7831 9.6804 9.6981 10.2103 10.2301 12.4449 12.4450 k = 0.3333 0.5774 0.1504 ( 4668 PWs) bands (ev): -40.1377 -40.1377 -9.8835 -9.8835 0.5640 0.5995 0.8951 0.9133 1.0286 1.0519 2.8769 2.9102 2.9335 2.9520 3.4195 3.5225 3.5818 3.6382 3.8323 3.8372 9.6192 9.6374 10.1937 10.2144 12.5417 12.5418 k = 0.3333 0.5774 0.1620 ( 4668 PWs) bands (ev): -40.1376 -40.1376 -9.8576 -9.8576 0.5200 0.5576 0.7677 0.7818 0.9723 1.0019 2.9025 2.9511 2.9886 2.9890 3.4575 3.5427 3.6355 3.6763 3.8841 3.8892 9.5548 9.5735 10.1748 10.1967 12.6436 12.6437 k = 0.3333 0.5774 0.1735 ( 4668 PWs) bands (ev): -40.1376 -40.1376 -9.8300 -9.8300 0.4744 0.5156 0.6363 0.6508 0.9196 0.9524 2.9246 2.9880 3.0207 3.0422 3.5023 3.5675 3.6941 3.7195 3.9335 3.9392 9.4874 9.5067 10.1536 10.1766 12.7500 12.7501 k = 0.3333 0.5774 0.1851 ( 4674 PWs) bands (ev): -40.1375 -40.1375 -9.8009 -9.8009 0.4236 0.4737 0.5030 0.5246 0.8688 0.9037 2.9436 3.0207 3.0483 3.0917 3.5539 3.5978 3.7570 3.7676 3.9807 3.9872 9.4173 9.4371 10.1298 10.1540 12.8605 12.8606 k = 0.3333 0.5774 0.1967 ( 4674 PWs) bands (ev): -40.1375 -40.1375 -9.7704 -9.7704 0.3458 0.3691 0.4254 0.4321 0.8195 0.8557 2.9598 3.0494 3.0715 3.1366 3.6117 3.6345 3.8203 3.8238 4.0256 4.0333 9.3447 9.3651 10.1032 10.1287 12.9746 12.9747 k = 0.3333 0.5774 0.2082 ( 4668 PWs) bands (ev): -40.1374 -40.1374 -9.7385 -9.7385 0.2271 0.2349 0.3679 0.3911 0.7715 0.8087 2.9736 3.0743 3.0910 3.1762 3.6750 3.6779 3.8770 3.8939 4.0684 4.0778 9.2699 9.2908 10.0737 10.1005 13.0917 13.0918 k = 0.3333 0.5774 0.2198 ( 4674 PWs) bands (ev): -40.1374 -40.1374 -9.7054 -9.7054 0.0973 0.1011 0.3227 0.3507 0.7248 0.7628 2.9854 3.0957 3.1073 3.2101 3.7281 3.7429 3.9369 3.9668 4.1091 4.1212 9.1931 9.2145 10.0412 10.0694 13.2113 13.2115 k = 0.3333 0.5774 0.2314 ( 4674 PWs) bands (ev): -40.1373 -40.1373 -9.6711 -9.6711 -0.0342 -0.0320 0.2809 0.3110 0.6794 0.7180 2.9955 3.1141 3.1211 3.2386 3.7845 3.8147 3.9989 4.0421 4.1480 4.1641 9.1146 9.1365 10.0056 10.0351 13.3331 13.3332 k = 0.3333 0.5774 0.2429 ( 4668 PWs) bands (ev): -40.1372 -40.1372 -9.6359 -9.6359 -0.1654 -0.1639 0.2408 0.2723 0.6354 0.6745 3.0041 3.1298 3.1329 3.2624 3.8464 3.8895 4.0611 4.1194 4.1852 4.2078 9.0345 9.0569 9.9667 9.9977 13.4565 13.4567 k = 0.3333 0.5774 0.2545 ( 4674 PWs) bands (ev): -40.1372 -40.1372 -9.5997 -9.5997 -0.2954 -0.2944 0.2022 0.2345 0.5928 0.6323 3.0116 3.1430 3.1433 3.2822 3.9125 3.9668 4.1211 4.1984 4.2208 4.2543 8.9531 8.9760 9.9245 9.9570 13.5812 13.5813 k = 0.3333 0.5774 0.2661 ( 4674 PWs) bands (ev): -40.1371 -40.1371 -9.5628 -9.5628 -0.4239 -0.4232 0.1648 0.1978 0.5516 0.5915 3.0181 3.1518 3.1549 3.2987 3.9817 4.0460 4.1759 4.2554 4.2787 4.3066 8.8706 8.8940 9.8791 9.9130 13.7066 13.7067 k = 0.3333 0.5774 0.2777 ( 4674 PWs) bands (ev): -40.1371 -40.1371 -9.5253 -9.5253 -0.5503 -0.5497 0.1288 0.1622 0.5120 0.5521 3.0238 3.1596 3.1649 3.3126 4.0526 4.1268 4.2229 4.2894 4.3601 4.3664 8.7871 8.8110 9.8304 9.8658 13.8324 13.8325 k = 0.3333 0.5774 0.2892 ( 4674 PWs) bands (ev): -40.1370 -40.1370 -9.4873 -9.4873 -0.6743 -0.6739 0.0940 0.1279 0.4738 0.5141 3.0287 3.1666 3.1735 3.3245 4.1236 4.2086 4.2626 4.3239 4.4334 4.4424 8.7030 8.7272 9.7786 9.8155 13.9581 13.9583 k = 0.3333 0.5774 0.3008 ( 4674 PWs) bands (ev): -40.1370 -40.1370 -9.4490 -9.4490 -0.7955 -0.7952 0.0607 0.0948 0.4372 0.4777 3.0330 3.1728 3.1810 3.3347 4.1922 4.2912 4.2964 4.3607 4.5056 4.5253 8.6183 8.6429 9.7238 9.7621 14.0836 14.0837 k = 0.3333 0.5774 0.3124 ( 4692 PWs) bands (ev): -40.1369 -40.1369 -9.4106 -9.4106 -0.9137 -0.9135 0.0287 0.0631 0.4023 0.4429 3.0368 3.1784 3.1875 3.3435 4.2549 4.3262 4.3742 4.4029 4.5811 4.6086 8.5333 8.5583 9.6662 9.7060 14.2084 14.2085 k = 0.3333 0.5774 0.3239 ( 4692 PWs) bands (ev): -40.1369 -40.1369 -9.3722 -9.3722 -1.0285 -1.0283 -0.0018 0.0327 0.3689 0.4096 3.0402 3.1836 3.1932 3.3513 4.3072 4.3528 4.4544 4.4573 4.6588 4.6922 8.4482 8.4734 9.6062 9.6473 14.3322 14.3323 k = 0.3333 0.5774 0.3355 ( 4692 PWs) bands (ev): -40.1368 -40.1368 -9.3341 -9.3341 -1.1396 -1.1394 -0.0309 0.0038 0.3372 0.3780 3.0431 3.1882 3.1982 3.3582 4.3480 4.3769 4.5162 4.5401 4.7377 4.7757 8.3631 8.3886 9.5440 9.5864 14.4547 14.4548 k = 0.3333 0.5774 0.3471 ( 4692 PWs) bands (ev): -40.1368 -40.1367 -9.2965 -9.2965 -1.2466 -1.2464 -0.0585 -0.0237 0.3072 0.3480 3.0457 3.1925 3.2026 3.3643 4.3798 4.3990 4.5853 4.6223 4.8173 4.8591 8.2783 8.3040 9.4800 9.5236 14.4415 14.4558 k = 0.3333 0.5774 0.3586 ( 4701 PWs) bands (ev): -40.1367 -40.1367 -9.2595 -9.2595 -1.3492 -1.3491 -0.0846 -0.0496 0.2789 0.3198 3.0481 3.1965 3.2064 3.3698 4.4056 4.4192 4.6581 4.7035 4.8971 4.9420 8.1940 8.2199 9.4148 9.4595 14.3863 14.3995 k = 0.3333 0.5774 0.3702 ( 4701 PWs) bands (ev): -40.1367 -40.1367 -9.2234 -9.2234 -1.4472 -1.4471 -0.1091 -0.0741 0.2523 0.2932 3.0501 3.2001 3.2098 3.3747 4.4276 4.4377 4.7322 4.7834 4.9766 5.0243 8.1106 8.1365 9.3487 9.3945 14.3365 14.3488 k = 0.3333 0.5774 0.3818 ( 4692 PWs) bands (ev): -40.1366 -40.1366 -9.1884 -9.1884 -1.5401 -1.5400 -0.1320 -0.0969 0.2275 0.2684 3.0520 3.2034 3.2128 3.3792 4.4468 4.4547 4.8063 4.8615 5.0556 5.1057 8.0282 8.0540 9.2824 9.3292 14.2919 14.3033 k = 0.3333 0.5774 0.3933 ( 4701 PWs) bands (ev): -40.1366 -40.1366 -9.1547 -9.1547 -1.6278 -1.6277 -0.1533 -0.1182 0.2045 0.2454 3.0536 3.2064 3.2154 3.3831 4.4638 4.4702 4.8791 4.9374 5.1335 5.1857 7.9472 7.9729 9.2165 9.2641 14.2523 14.2629 k = 0.3333 0.5774 0.4049 ( 4695 PWs) bands (ev): -40.1365 -40.1365 -9.1226 -9.1226 -1.7098 -1.7097 -0.1730 -0.1378 0.1832 0.2241 3.0550 3.2092 3.2177 3.3867 4.4790 4.4843 4.9500 5.0106 5.2100 5.2642 7.8680 7.8935 9.1516 9.2001 14.2172 14.2271 k = 0.3333 0.5774 0.4165 ( 4695 PWs) bands (ev): -40.1365 -40.1365 -9.0923 -9.0923 -1.7859 -1.7858 -0.1910 -0.1558 0.1637 0.2047 3.0563 3.2117 3.2197 3.3899 4.4925 4.4970 5.0180 5.0806 5.2845 5.3405 7.7910 7.8163 9.0885 9.1377 14.1863 14.1956 k = 0.3333 0.5774 0.4280 ( 4695 PWs) bands (ev): -40.1364 -40.1364 -9.0641 -9.0641 -1.8557 -1.8557 -0.2074 -0.1721 0.1461 0.1870 3.0574 3.2140 3.2215 3.3928 4.5045 4.5084 5.0827 5.1468 5.3566 5.4143 7.7168 7.7417 9.0279 9.0777 14.1595 14.1681 k = 0.3333 0.5774 0.4396 ( 4695 PWs) bands (ev): -40.1364 -40.1364 -9.0381 -9.0381 -1.9191 -1.9191 -0.2221 -0.1868 0.1303 0.1712 3.0583 3.2160 3.2230 3.3953 4.5151 4.5186 5.1432 5.2086 5.4254 5.4847 7.6461 7.6705 8.9706 9.0209 14.1363 14.1444 k = 0.3333 0.5774 0.4512 ( 4686 PWs) bands (ev): -40.1364 -40.1364 -9.0146 -9.0146 -1.9757 -1.9757 -0.2351 -0.1998 0.1163 0.1572 3.0592 3.2177 3.2243 3.3975 4.5243 4.5275 5.1989 5.2653 5.4903 5.5512 7.5796 7.6034 8.9174 8.9682 14.1164 14.1242 k = 0.3333 0.5774 0.4628 ( 4686 PWs) bands (ev): -40.1364 -40.1364 -8.9937 -8.9937 -2.0253 -2.0253 -0.2464 -0.2111 0.1041 0.1450 3.0599 3.2193 3.2254 3.3994 4.5322 4.5352 5.2490 5.3163 5.5503 5.6127 7.5182 7.5414 8.8692 8.9204 14.0998 14.1071 k = 0.3333 0.5774 0.4743 ( 4698 PWs) bands (ev): -40.1363 -40.1363 -8.9757 -8.9757 -2.0677 -2.0677 -0.2559 -0.2206 0.0938 0.1347 3.0605 3.2206 3.2263 3.4010 4.5389 4.5416 5.2930 5.3609 5.6043 5.6681 7.4631 7.4854 8.8267 8.8782 14.0861 14.0931 k = 0.3333 0.5774 0.4859 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9608 -8.9608 -2.1027 -2.1026 -0.2638 -0.2284 0.0854 0.1263 3.0609 3.2216 3.2270 3.4022 4.5443 4.5469 5.3300 5.3985 5.6511 5.7161 7.4154 7.4369 8.7907 8.8424 14.0752 14.0819 k = 0.3333 0.5774 0.4975 ( 4716 PWs) bands (ev): -40.1363 -40.1363 -8.9490 -8.9490 -2.1300 -2.1300 -0.2699 -0.2345 0.0788 0.1197 3.0613 3.2224 3.2276 3.4032 4.5485 4.5510 5.3595 5.4285 5.6894 5.7556 7.3763 7.3972 8.7619 8.8138 14.0668 14.0734 k = 0.3333 0.5774 0.5090 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9405 -8.9405 -2.1497 -2.1496 -0.2742 -0.2389 0.0742 0.1150 3.0615 3.2230 3.2280 3.4040 4.5515 4.5539 5.3810 5.4503 5.7179 5.7850 7.3473 7.3676 8.7408 8.7928 14.0609 14.0674 k = 0.3333 0.5774 0.5206 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9354 -8.9354 -2.1615 -2.1615 -0.2768 -0.2415 0.0713 0.1122 3.0617 3.2234 3.2282 3.4044 4.5533 4.5557 5.3940 5.4635 5.7355 5.8031 7.3294 7.3493 8.7280 8.7801 14.0574 14.0638 k = 0.3333 0.5774 0.5322 ( 4704 PWs) bands (ev): -40.1363 -40.1363 -8.9337 -8.9337 -2.1655 -2.1654 -0.2777 -0.2424 0.0704 0.1113 3.0617 3.2235 3.2283 3.4045 4.5539 4.5563 5.3984 5.4679 5.7415 5.8093 7.3233 7.3430 8.7237 8.7758 14.0563 14.0626 Writing output data file LiNiN.save init_run : 4.60s CPU 12.90s WALL ( 1 calls) electrons : 238.91s CPU 245.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.36s CPU 1.28s WALL ( 1 calls) Called by electrons: c_bands : 238.85s CPU 245.13s WALL ( 1 calls) v_of_rho : 0.17s CPU 0.89s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.15s CPU 0.53s WALL ( 1 calls) newd : 0.20s CPU 0.45s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.18s WALL ( 421 calls) cegterg : 196.64s CPU 198.64s WALL ( 742 calls) Called by sum_band: Called by *egterg: h_psi : 125.46s CPU 131.43s WALL ( 11855 calls) s_psi : 6.23s CPU 6.64s WALL ( 11855 calls) g_psi : 0.26s CPU 0.36s WALL ( 10692 calls) cdiaghg : 45.54s CPU 42.89s WALL ( 11113 calls) cegterg:over : 17.78s CPU 16.09s WALL ( 10692 calls) cegterg:upda : 1.85s CPU 4.07s WALL ( 10692 calls) cegterg:last : 2.22s CPU 3.05s WALL ( 1999 calls) Called by h_psi: h_psi:vloc : 110.47s CPU 115.53s WALL ( 11855 calls) h_psi:vnl : 14.87s CPU 15.53s WALL ( 11855 calls) add_vuspsi : 3.18s CPU 5.33s WALL ( 11855 calls) General routines calbec : 11.66s CPU 10.13s WALL ( 11855 calls) fft : 0.42s CPU 1.05s WALL ( 15 calls) fftw : 106.85s CPU 111.27s WALL ( 640520 calls) davcio : 0.06s CPU 2.72s WALL ( 842 calls) Parallel routines fft_scatter : 73.42s CPU 75.48s WALL ( 640535 calls) PWSCF : 4m56.30s CPU 6m20.16s WALL This run was terminated on: 18:26:44 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=